loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
2d8a5b1ed5
srDFT_G2/G09/Large_core/Molecules/avdz/N2H4.out

4684 lines
304 KiB
Plaintext
Raw Normal View History

aug
2019-04-05 09:54:06 +02:00
Entering Gaussian System, Link 0=g09
Input=N2H4.inp
Output=N2H4.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42958/Gau-108920.inp" -scrdir="/mnt/beegfs/tmpdir/42958/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 108921.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
4-Apr-2019
******************************************
%nproc=24
Will use up to 24 processors via shared memory.
%mem=100GB
-----------------------------------------
#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint
-----------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Thu Apr 4 19:11:20 2019, MaxMem= 13421772800 cpu: 1.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
N
N 1 AA
H 1 AH4 2 H4AA
H 1 AH5 2 H5AA 3 H4AH5 1
H 2 AH4 1 H4AA 3 H4AAH7 0
H 2 AH5 1 H5AA 5 H4AH5 1
Variables:
AA 1.43688
AH4 1.01893
AH5 1.01495
H4AA 111.61362
H5AA 106.79854
H4AH5 106.6473
H4AAH7 27.66512
NAtoms= 6 NQM= 6 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 5 6
IAtWgt= 14 14 1 1 1 1
AtmWgt= 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 2 2 1 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Thu Apr 4 19:11:20 2019, MaxMem= 13421772800 cpu: 1.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 7 0 0.000000 0.000000 0.000000
2 7 0 0.000000 0.000000 1.436877
3 1 0 0.947289 0.000000 -0.375319
4 1 0 -0.428970 0.871819 -0.293328
5 1 0 0.838991 0.439829 1.812196
6 1 0 0.024859 -0.971321 1.730205
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 N 0.000000
2 N 1.436877 0.000000
3 H 1.018931 2.044849 0.000000
4 H 1.014950 1.984362 1.631220 0.000000
5 H 2.044849 1.018931 2.233920 2.495510 0.000000
6 H 1.984362 1.014950 2.495510 2.774493 1.631220
6
6 H 0.000000
Stoichiometry H4N2
Framework group C2[X(H4N2)]
Deg. of freedom 7
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 7 0 0.000000 0.718439 -0.079081
2 7 0 0.000000 -0.718439 -0.079081
3 1 0 0.226483 1.093757 0.840735
4 1 0 -0.949095 1.011767 -0.287171
5 1 0 -0.226483 -1.093757 0.840735
6 1 0 0.949095 -1.011767 -0.287171
---------------------------------------------------------------------
Rotational constants (GHZ): 143.2866596 24.3216295 24.2396954
Leave Link 202 at Thu Apr 4 19:11:20 2019, MaxMem= 13421772800 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 4 primitive shells out of 78 were deleted.
AO basis set (Overlap normalization):
Atom N1 Shell 1 S 7 bf 1 - 1 0.000000000000 1.357652065013 -0.149440791602
0.9046000000D+04 0.7017087426D-03
0.1357000000D+04 0.5402998803D-02
0.3093000000D+03 0.2747295103D-01
0.8773000000D+02 0.1035145797D+00
0.2856000000D+02 0.2795865786D+00
0.1021000000D+02 0.4513172405D+00
0.3838000000D+01 0.2806268749D+00
Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 1.357652065013 -0.149440791602
0.9046000000D+04 0.7774467966D-05
0.3093000000D+03 0.3007420716D-03
0.8773000000D+02 -0.2800165487D-02
0.2856000000D+02 -0.9897085049D-02
0.1021000000D+02 -0.1143311135D+00
0.3838000000D+01 -0.1181623826D+00
0.7466000000D+00 0.1097868854D+01
Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 1.357652065013 -0.149440791602
0.2248000000D+00 0.1000000000D+01
Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 1.357652065013 -0.149440791602
0.6124000000D-01 0.1000000000D+01
Atom N1 Shell 5 P 3 bf 5 - 7 0.000000000000 1.357652065013 -0.149440791602
0.1355000000D+02 0.5890567677D-01
0.2917000000D+01 0.3204611067D+00
0.7973000000D+00 0.7530420618D+00
Atom N1 Shell 6 P 1 bf 8 - 10 0.000000000000 1.357652065013 -0.149440791602
0.2185000000D+00 0.1000000000D+01
Atom N1 Shell 7 P 1 bf 11 - 13 0.000000000000 1.357652065013 -0.149440791602
0.5611000000D-01 0.1000000000D+01
Atom N1 Shell 8 D 1 bf 14 - 18 0.000000000000 1.357652065013 -0.149440791602
0.8170000000D+00 0.1000000000D+01
Atom N1 Shell 9 D 1 bf 19 - 23 0.000000000000 1.357652065013 -0.149440791602
0.2300000000D+00 0.1000000000D+01
Atom N2 Shell 10 S 7 bf 24 - 24 0.000000000000 -1.357652065013 -0.149440791602
0.9046000000D+04 0.7017087426D-03
0.1357000000D+04 0.5402998803D-02
0.3093000000D+03 0.2747295103D-01
0.8773000000D+02 0.1035145797D+00
0.2856000000D+02 0.2795865786D+00
0.1021000000D+02 0.4513172405D+00
0.3838000000D+01 0.2806268749D+00
Atom N2 Shell 11 S 7 bf 25 - 25 0.000000000000 -1.357652065013 -0.149440791602
0.9046000000D+04 0.7774467966D-05
0.3093000000D+03 0.3007420716D-03
0.8773000000D+02 -0.2800165487D-02
0.2856000000D+02 -0.9897085049D-02
0.1021000000D+02 -0.1143311135D+00
0.3838000000D+01 -0.1181623826D+00
0.7466000000D+00 0.1097868854D+01
Atom N2 Shell 12 S 1 bf 26 - 26 0.000000000000 -1.357652065013 -0.149440791602
0.2248000000D+00 0.1000000000D+01
Atom N2 Shell 13 S 1 bf 27 - 27 0.000000000000 -1.357652065013 -0.149440791602
0.6124000000D-01 0.1000000000D+01
Atom N2 Shell 14 P 3 bf 28 - 30 0.000000000000 -1.357652065013 -0.149440791602
0.1355000000D+02 0.5890567677D-01
0.2917000000D+01 0.3204611067D+00
0.7973000000D+00 0.7530420618D+00
Atom N2 Shell 15 P 1 bf 31 - 33 0.000000000000 -1.357652065013 -0.149440791602
0.2185000000D+00 0.1000000000D+01
Atom N2 Shell 16 P 1 bf 34 - 36 0.000000000000 -1.357652065013 -0.149440791602
0.5611000000D-01 0.1000000000D+01
Atom N2 Shell 17 D 1 bf 37 - 41 0.000000000000 -1.357652065013 -0.149440791602
0.8170000000D+00 0.1000000000D+01
Atom N2 Shell 18 D 1 bf 42 - 46 0.000000000000 -1.357652065013 -0.149440791602
0.2300000000D+00 0.1000000000D+01
Atom H3 Shell 19 S 3 bf 47 - 47 0.427990445146 2.066901491959 1.588759742658
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 20 S 1 bf 48 - 48 0.427990445146 2.066901491959 1.588759742658
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 21 S 1 bf 49 - 49 0.427990445146 2.066901491959 1.588759742658
0.2974000000D-01 0.1000000000D+01
Atom H3 Shell 22 P 1 bf 50 - 52 0.427990445146 2.066901491959 1.588759742658
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 23 P 1 bf 53 - 55 0.427990445146 2.066901491959 1.588759742658
0.1410000000D+00 0.1000000000D+01
Atom H4 Shell 24 S 3 bf 56 - 56 -1.793529597451 1.911962076662 -0.542674201445
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H4 Shell 25 S 1 bf 57 - 57 -1.793529597451 1.911962076662 -0.542674201445
0.1220000000D+00 0.1000000000D+01
Atom H4 Shell 26 S 1 bf 58 - 58 -1.793529597451 1.911962076662 -0.542674201445
0.2974000000D-01 0.1000000000D+01
Atom H4 Shell 27 P 1 bf 59 - 61 -1.793529597451 1.911962076662 -0.542674201445
0.7270000000D+00 0.1000000000D+01
Atom H4 Shell 28 P 1 bf 62 - 64 -1.793529597451 1.911962076662 -0.542674201445
0.1410000000D+00 0.1000000000D+01
Atom H5 Shell 29 S 3 bf 65 - 65 -0.427990445146 -2.066901491959 1.588759742658
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H5 Shell 30 S 1 bf 66 - 66 -0.427990445146 -2.066901491959 1.588759742658
0.1220000000D+00 0.1000000000D+01
Atom H5 Shell 31 S 1 bf 67 - 67 -0.427990445146 -2.066901491959 1.588759742658
0.2974000000D-01 0.1000000000D+01
Atom H5 Shell 32 P 1 bf 68 - 70 -0.427990445146 -2.066901491959 1.588759742658
0.7270000000D+00 0.1000000000D+01
Atom H5 Shell 33 P 1 bf 71 - 73 -0.427990445146 -2.066901491959 1.588759742658
0.1410000000D+00 0.1000000000D+01
Atom H6 Shell 34 S 3 bf 74 - 74 1.793529597451 -1.911962076662 -0.542674201445
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H6 Shell 35 S 1 bf 75 - 75 1.793529597451 -1.911962076662 -0.542674201445
0.1220000000D+00 0.1000000000D+01
Atom H6 Shell 36 S 1 bf 76 - 76 1.793529597451 -1.911962076662 -0.542674201445
0.2974000000D-01 0.1000000000D+01
Atom H6 Shell 37 P 1 bf 77 - 79 1.793529597451 -1.911962076662 -0.542674201445
0.7270000000D+00 0.1000000000D+01
Atom H6 Shell 38 P 1 bf 80 - 82 1.793529597451 -1.911962076662 -0.542674201445
0.1410000000D+00 0.1000000000D+01
There are 43 symmetry adapted cartesian basis functions of A symmetry.
There are 43 symmetry adapted cartesian basis functions of B symmetry.
There are 41 symmetry adapted basis functions of A symmetry.
There are 41 symmetry adapted basis functions of B symmetry.
82 basis functions, 130 primitive gaussians, 86 cartesian basis functions
9 alpha electrons 9 beta electrons
nuclear repulsion energy 41.4730057452 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= 6 NActive= 6 NUniq= 3 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 Thu Apr 4 19:11:20 2019, MaxMem= 13421772800 cpu: 0.9
(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= 82 RedAO= T EigKep= 2.65D-04 NBF= 41 41
NBsUse= 82 1.00D-06 EigRej= -1.00D+00 NBFU= 41 41
Leave Link 302 at Thu Apr 4 19:11:20 2019, MaxMem= 13421772800 cpu: 3.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Thu Apr 4 19:11:20 2019, MaxMem= 13421772800 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.97D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -111.360464158553
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (B) (A) (A) (B) (A) (B) (A) (A) (B)
Virtual (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B)
(A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B)
(B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B)
(A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A)
(B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (A)
(B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B)
(B)
The electronic state of the initial guess is 1-A.
Leave Link 401 at Thu Apr 4 19:11:20 2019, MaxMem= 13421772800 cpu: 4.6
(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=8742708.
IVT= 43574 IEndB= 43574 NGot= 13421772800 MDV= 13415927399
LenX= 13415927399 LenY= 13415919562
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= 3403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -111.109295410010
DIIS: error= 2.92D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -111.109295410010 IErMin= 1 ErrMin= 2.92D-02
ErrMax= 2.92D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-01 BMatP= 1.29D-01
IDIUse=3 WtCom= 7.08D-01 WtEn= 2.92D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.413 Goal= None Shift= 0.000
GapD= 0.413 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=4.58D-03 MaxDP=9.27D-02 OVMax= 9.94D-02
Cycle 2 Pass 1 IDiag 1:
E= -111.177380543181 Delta-E= -0.068085133171 Rises=F Damp=F
DIIS: error= 1.81D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -111.177380543181 IErMin= 2 ErrMin= 1.81D-02
ErrMax= 1.81D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-02 BMatP= 1.29D-01
IDIUse=3 WtCom= 8.19D-01 WtEn= 1.81D-01
Coeff-Com: 0.281D+00 0.719D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.230D+00 0.770D+00
Gap= 0.467 Goal= None Shift= 0.000
RMSDP=1.61D-03 MaxDP=3.14D-02 DE=-6.81D-02 OVMax= 4.57D-02
Cycle 3 Pass 1 IDiag 1:
E= -111.199370321062 Delta-E= -0.021989777881 Rises=F Damp=F
DIIS: error= 3.52D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -111.199370321062 IErMin= 3 ErrMin= 3.52D-03
ErrMax= 3.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-03 BMatP= 2.72D-02
IDIUse=3 WtCom= 9.65D-01 WtEn= 3.52D-02
Coeff-Com: -0.275D-01 0.138D+00 0.890D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.265D-01 0.133D+00 0.893D+00
Gap= 0.447 Goal= None Shift= 0.000
RMSDP=3.55D-04 MaxDP=6.68D-03 DE=-2.20D-02 OVMax= 9.08D-03
Cycle 4 Pass 1 IDiag 1:
E= -111.200554606684 Delta-E= -0.001184285622 Rises=F Damp=F
DIIS: error= 4.83D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -111.200554606684 IErMin= 4 ErrMin= 4.83D-04
ErrMax= 4.83D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-05 BMatP= 1.29D-03
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.83D-03
Coeff-Com: -0.220D-02-0.258D-01-0.738D-01 0.110D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.219D-02-0.256D-01-0.735D-01 0.110D+01
Gap= 0.448 Goal= None Shift= 0.000
RMSDP=7.66D-05 MaxDP=9.98D-04 DE=-1.18D-03 OVMax= 1.74D-03
Cycle 5 Pass 1 IDiag 1:
E= -111.200582469048 Delta-E= -0.000027862364 Rises=F Damp=F
DIIS: error= 9.72D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -111.200582469048 IErMin= 5 ErrMin= 9.72D-05
ErrMax= 9.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.98D-07 BMatP= 1.29D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.193D-02-0.427D-02-0.429D-01-0.216D+00 0.126D+01
Coeff: 0.193D-02-0.427D-02-0.429D-01-0.216D+00 0.126D+01
Gap= 0.448 Goal= None Shift= 0.000
RMSDP=3.88D-05 MaxDP=4.90D-04 DE=-2.79D-05 OVMax= 8.52D-04
Cycle 6 Pass 1 IDiag 1:
E= -111.200585520819 Delta-E= -0.000003051771 Rises=F Damp=F
DIIS: error= 1.69D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -111.200585520819 IErMin= 6 ErrMin= 1.69D-05
ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.74D-08 BMatP= 9.98D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.492D-03 0.186D-02 0.148D-01 0.346D-01-0.392D+00 0.134D+01
Coeff: -0.492D-03 0.186D-02 0.148D-01 0.346D-01-0.392D+00 0.134D+01
Gap= 0.449 Goal= None Shift= 0.000
RMSDP=7.79D-06 MaxDP=1.05D-04 DE=-3.05D-06 OVMax= 2.01D-04
Cycle 7 Pass 1 IDiag 1:
E= -111.200585618798 Delta-E= -0.000000097979 Rises=F Damp=F
DIIS: error= 2.68D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -111.200585618798 IErMin= 7 ErrMin= 2.68D-06
ErrMax= 2.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-10 BMatP= 2.74D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.369D-04 0.712D-04 0.447D-03 0.354D-02-0.735D-02-0.107D+00
Coeff-Com: 0.111D+01
Coeff: -0.369D-04 0.712D-04 0.447D-03 0.354D-02-0.735D-02-0.107D+00
Coeff: 0.111D+01
Gap= 0.449 Goal= None Shift= 0.000
RMSDP=8.25D-07 MaxDP=8.36D-06 DE=-9.80D-08 OVMax= 2.94D-05
Cycle 8 Pass 1 IDiag 1:
E= -111.200585621344 Delta-E= -0.000000002546 Rises=F Damp=F
DIIS: error= 7.55D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -111.200585621344 IErMin= 8 ErrMin= 7.55D-07
ErrMax= 7.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-11 BMatP= 8.11D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.307D-04-0.989D-04-0.894D-03-0.321D-02 0.262D-01-0.751D-01
Coeff-Com: -0.131D+00 0.118D+01
Coeff: 0.307D-04-0.989D-04-0.894D-03-0.321D-02 0.262D-01-0.751D-01
Coeff: -0.131D+00 0.118D+01
Gap= 0.449 Goal= None Shift= 0.000
RMSDP=2.34D-07 MaxDP=2.31D-06 DE=-2.55D-09 OVMax= 1.00D-05
Cycle 9 Pass 1 IDiag 1:
E= -111.200585621527 Delta-E= -0.000000000183 Rises=F Damp=F
DIIS: error= 2.05D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -111.200585621527 IErMin= 9 ErrMin= 2.05D-07
ErrMax= 2.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-12 BMatP= 5.57D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.829D-05 0.290D-04 0.271D-03 0.741D-03-0.739D-02 0.258D-01
Coeff-Com: 0.130D-01-0.380D+00 0.135D+01
Coeff: -0.829D-05 0.290D-04 0.271D-03 0.741D-03-0.739D-02 0.258D-01
Coeff: 0.130D-01-0.380D+00 0.135D+01
Gap= 0.449 Goal= None Shift= 0.000
RMSDP=5.96D-08 MaxDP=6.40D-07 DE=-1.83D-10 OVMax= 2.15D-06
Cycle 10 Pass 1 IDiag 1:
E= -111.200585621532 Delta-E= -0.000000000005 Rises=F Damp=F
DIIS: error= 5.10D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -111.200585621532 IErMin=10 ErrMin= 5.10D-08
ErrMax= 5.10D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-14 BMatP= 1.69D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.247D-05-0.897D-05-0.843D-04-0.205D-03 0.225D-02-0.843D-02
Coeff-Com: 0.182D-03 0.114D+00-0.551D+00 0.144D+01
Coeff: 0.247D-05-0.897D-05-0.843D-04-0.205D-03 0.225D-02-0.843D-02
Coeff: 0.182D-03 0.114D+00-0.551D+00 0.144D+01
Gap= 0.449 Goal= None Shift= 0.000
RMSDP=1.39D-08 MaxDP=1.86D-07 DE=-5.20D-12 OVMax= 5.28D-07
Cycle 11 Pass 1 IDiag 1:
E= -111.200585621533 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 7.63D-09 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -111.200585621533 IErMin=11 ErrMin= 7.63D-09
ErrMax= 7.63D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-15 BMatP= 7.22D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.338D-06 0.121D-05 0.126D-04 0.220D-04-0.311D-03 0.132D-02
Coeff-Com: -0.595D-03-0.171D-01 0.107D+00-0.459D+00 0.137D+01
Coeff: -0.338D-06 0.121D-05 0.126D-04 0.220D-04-0.311D-03 0.132D-02
Coeff: -0.595D-03-0.171D-01 0.107D+00-0.459D+00 0.137D+01
Gap= 0.449 Goal= None Shift= 0.000
RMSDP=1.94D-09 MaxDP=2.53D-08 DE=-1.56D-12 OVMax= 8.63D-08
SCF Done: E(ROHF) = -111.200585622 A.U. after 11 cycles
NFock= 11 Conv=0.19D-08 -V/T= 2.0020
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 1.109764934761D+02 PE=-3.439133173398D+02 EE= 8.026323249702D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Thu Apr 4 19:11:21 2019, MaxMem= 13421772800 cpu: 15.4
(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
ExpMin= 2.97D-02 ExpMax= 9.05D+03 ExpMxC= 3.09D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.15D-04
Largest core mixing into a valence orbital is 3.33D-05
Largest valence mixing into a core orbital is 1.15D-04
Largest core mixing into a valence orbital is 3.33D-05
Range of M.O.s used for correlation: 3 82
NBasis= 82 NAE= 9 NBE= 9 NFC= 2 NFV= 0
NROrb= 80 NOA= 7 NOB= 7 NVA= 73 NVB= 73
**** Warning!!: The largest alpha MO coefficient is 0.19409693D+02
**** Warning!!: The largest beta MO coefficient is 0.19409693D+02
Singles contribution to E2= -0.1769385307D-15
Leave Link 801 at Thu Apr 4 19:11:21 2019, MaxMem= 13421772800 cpu: 4.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 7 LenV= 13421452145
LASXX= 835171 LTotXX= 835171 LenRXX= 1708411
LTotAB= 873240 MaxLAS= 1116640 LenRXY= 0
NonZer= 2543582 LenScr= 4325376 LnRSAI= 1116640
LnScr1= 2162688 LExtra= 0 Total= 9313115
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 7.
(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= 7 LenV= 13421452145
LASXX= 835171 LTotXX= 835171 LenRXX= 1563146
LTotAB= 727975 MaxLAS= 1116640 LenRXY= 0
NonZer= 2398317 LenScr= 4128768 LnRSAI= 1116640
LnScr1= 2162688 LExtra= 0 Total= 8971242
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 24
JobTyp=2 Pass 1: I= 1 to 7.
(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 = 0.1452475884D-01 E2= -0.4530965224D-01
alpha-beta T2 = 0.8693937600D-01 E2= -0.2821481235D+00
beta-beta T2 = 0.1452475884D-01 E2= -0.4530965224D-01
ANorm= 0.1056403755D+01
E2 = -0.3727674280D+00 EUMP2 = -0.11157335304955D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.11120058562D+03 E(PMP2)= -0.11157335305D+03
Leave Link 804 at Thu Apr 4 19:11:22 2019, MaxMem= 13421772800 cpu: 13.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 2 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=8700552.
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= 3403 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= 140
NAB= 49 NAA= 21 NBB= 21.
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
MP4(R+Q)= 0.25501679D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 7.5279266D-02 conv= 1.00D-05.
RLE energy= -0.3662410375
E3= -0.18858989D-01 EROMP3= -0.11159221204D+03
E4(SDQ)= -0.41275440D-02 ROMP4(SDQ)= -0.11159633958D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.36612474 E(Corr)= -111.56671036
NORM(A)= 0.10542287D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.5067347D-01 conv= 1.00D-05.
RLE energy= -0.3694555917
DE(Corr)= -0.38459839 E(CORR)= -111.58518402 Delta=-1.85D-02
NORM(A)= 0.10550797D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.8926605D-01 conv= 1.00D-05.
RLE energy= -0.3846972202
DE(Corr)= -0.38609830 E(CORR)= -111.58668392 Delta=-1.50D-03
NORM(A)= 0.10608721D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.7996579D-01 conv= 1.00D-05.
RLE energy= -0.4039724559
DE(Corr)= -0.39140315 E(CORR)= -111.59198877 Delta=-5.30D-03
NORM(A)= 0.10715481D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.2416594D-01 conv= 1.00D-05.
RLE energy= -0.3958963359
DE(Corr)= -0.39904305 E(CORR)= -111.59962867 Delta=-7.64D-03
NORM(A)= 0.10668942D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 4.2580578D-03 conv= 1.00D-05.
RLE energy= -0.3959946693
DE(Corr)= -0.39593589 E(CORR)= -111.59652151 Delta= 3.11D-03
NORM(A)= 0.10669918D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.2732356D-03 conv= 1.00D-05.
RLE energy= -0.3959881751
DE(Corr)= -0.39598943 E(CORR)= -111.59657506 Delta=-5.35D-05
NORM(A)= 0.10669998D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 6.2437725D-04 conv= 1.00D-05.
RLE energy= -0.3959890356
DE(Corr)= -0.39599121 E(CORR)= -111.59657683 Delta=-1.77D-06
NORM(A)= 0.10670013D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 2.5488534D-04 conv= 1.00D-05.
RLE energy= -0.3959890287
DE(Corr)= -0.39598820 E(CORR)= -111.59657382 Delta= 3.01D-06
NORM(A)= 0.10670031D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.0450508D-04 conv= 1.00D-05.
RLE energy= -0.3959882230
DE(Corr)= -0.39598903 E(CORR)= -111.59657465 Delta=-8.37D-07
NORM(A)= 0.10670026D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 3.9723892D-05 conv= 1.00D-05.
RLE energy= -0.3959887646
DE(Corr)= -0.39598866 E(CORR)= -111.59657429 Delta= 3.70D-07
NORM(A)= 0.10670028D+01
Iteration Nr. 12
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 1.5753015D-05 conv= 1.00D-05.
RLE energy= -0.3959888137
DE(Corr)= -0.39598879 E(CORR)= -111.59657442 Delta=-1.30D-07
NORM(A)= 0.10670029D+01
Iteration Nr. 13
**********************
DD1Dir will call FoFMem 1 times, MxPair= 140
NAB= 49 NAA= 21 NBB= 21.
Norm of the A-vectors is 8.0259432D-06 conv= 1.00D-05.
RLE energy= -0.3959888845
DE(Corr)= -0.39598885 E(CORR)= -111.59657447 Delta=-5.64D-08
NORM(A)= 0.10670029D+01
CI/CC converged in 13 iterations to DelEn=-5.64D-08 Conv= 1.00D-07 ErrA1= 8.03D-06 Conv= 1.00D-05
Largest amplitude= 2.79D-02
Time for triples= 3176.15 seconds.
T4(CCSD)= -0.12251814D-01
T5(CCSD)= 0.41598127D-03
CCSD(T)= -0.11160841030D+03
Discarding MO integrals.
Leave Link 913 at Thu Apr 4 19:14:12 2019, MaxMem= 13421772800 cpu: 3942.9
(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) (B) (A)
Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A)
(B) (B) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B)
(B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B)
(A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A)
(B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (A)
(B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B)
(B)
The electronic state is 1-A.
Alpha occ. eigenvalues -- -15.58029 -15.57985 -1.25735 -1.01203 -0.67505
Alpha occ. eigenvalues -- -0.66693 -0.60463 -0.41626 -0.41278
Alpha virt. eigenvalues -- 0.03573 0.05118 0.05916 0.06349 0.15876
Alpha virt. eigenvalues -- 0.16190 0.17156 0.18059 0.19978 0.21777
Alpha virt. eigenvalues -- 0.21936 0.27593 0.28203 0.30147 0.34846
Alpha virt. eigenvalues -- 0.38572 0.40606 0.40620 0.44209 0.47109
Alpha virt. eigenvalues -- 0.47491 0.49272 0.53599 0.54772 0.61109
Alpha virt. eigenvalues -- 0.62638 0.65731 0.66051 0.66427 0.68707
Alpha virt. eigenvalues -- 0.75578 0.81451 0.84948 0.91384 0.94394
Alpha virt. eigenvalues -- 0.96036 0.96195 1.08302 1.11727 1.20745
Alpha virt. eigenvalues -- 1.25358 1.26603 1.43456 1.46407 1.46807
Alpha virt. eigenvalues -- 1.79689 1.81551 1.83197 1.97316 2.05390
Alpha virt. eigenvalues -- 2.08077 2.14893 2.18717 2.19918 2.24357
Alpha virt. eigenvalues -- 2.31434 2.33976 2.40754 2.44088 2.45208
Alpha virt. eigenvalues -- 2.50214 2.53020 2.62156 2.68657 2.80245
Alpha virt. eigenvalues -- 2.82217 3.08582 3.09690 3.25995 3.39520
Alpha virt. eigenvalues -- 3.42992 3.64087 3.74064
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O O
Eigenvalues -- -15.58029 -15.57985 -1.25735 -1.01203 -0.67505
1 1 N 1S 0.70522 0.70539 -0.14419 -0.13160 0.01214
2 2S 0.01256 0.01325 0.29691 0.27932 -0.02914
3 3S -0.00693 -0.01695 0.20580 0.28727 -0.06416
4 4S -0.00301 -0.00722 0.01530 0.03472 0.00185
5 5PX -0.00082 -0.00074 -0.02258 -0.05919 0.07925
6 5PY -0.00072 -0.00048 -0.07850 0.10675 0.15664
7 5PZ 0.00091 0.00084 0.02902 0.04461 0.29304
8 6PX 0.00115 0.00047 0.00970 -0.00159 0.01810
9 6PY 0.00038 0.00988 -0.05769 -0.04873 0.06807
10 6PZ -0.00074 -0.00113 -0.00532 -0.01256 0.13275
11 7PX 0.00011 0.00003 0.00021 -0.00133 -0.00856
12 7PY 0.00015 0.00205 -0.01042 -0.00968 -0.00017
13 7PZ -0.00029 0.00023 0.00267 0.00408 0.00985
14 8D 0 0.00013 0.00006 -0.00756 0.00580 0.02177
15 8D+1 0.00008 0.00001 0.00043 0.00218 -0.00092
16 8D-1 0.00006 0.00003 -0.00156 0.00437 -0.00298
17 8D+2 0.00024 0.00012 -0.01279 0.01148 0.00461
18 8D-2 -0.00003 -0.00002 -0.00016 -0.00089 0.00314
19 9D 0 0.00022 0.00132 -0.00831 -0.01666 -0.00072
20 9D+1 -0.00020 -0.00015 -0.00975 -0.01063 -0.00770
21 9D-1 -0.00002 0.00059 -0.01047 -0.00183 -0.00893
22 9D+2 0.00016 0.00242 -0.01592 -0.02698 0.00642
23 9D-2 -0.00026 -0.00007 0.00412 0.00480 -0.00637
24 2 N 1S 0.70522 -0.70539 -0.14419 0.13160 0.01214
25 2S 0.01256 -0.01325 0.29691 -0.27932 -0.02914
26 3S -0.00693 0.01695 0.20580 -0.28727 -0.06416
27 4S -0.00301 0.00722 0.01530 -0.03472 0.00185
28 5PX 0.00082 -0.00074 0.02258 -0.05919 -0.07925
29 5PY 0.00072 -0.00048 0.07850 0.10675 -0.15664
30 5PZ 0.00091 -0.00084 0.02902 -0.04461 0.29304
31 6PX -0.00115 0.00047 -0.00970 -0.00159 -0.01810
32 6PY -0.00038 0.00988 0.05769 -0.04873 -0.06807
33 6PZ -0.00074 0.00113 -0.00532 0.01256 0.13275
34 7PX -0.00011 0.00003 -0.00021 -0.00133 0.00856
35 7PY -0.00015 0.00205 0.01042 -0.00968 0.00017
36 7PZ -0.00029 -0.00023 0.00267 -0.00408 0.00985
37 8D 0 0.00013 -0.00006 -0.00756 -0.00580 0.02177
38 8D+1 -0.00008 0.00001 -0.00043 0.00218 0.00092
39 8D-1 -0.00006 0.00003 0.00156 0.00437 0.00298
40 8D+2 0.00024 -0.00012 -0.01279 -0.01148 0.00461
41 8D-2 -0.00003 0.00002 -0.00016 0.00089 0.00314
42 9D 0 0.00022 -0.00132 -0.00831 0.01666 -0.00072
43 9D+1 0.00020 -0.00015 0.00975 -0.01063 0.00770
44 9D-1 0.00002 0.00059 0.01047 -0.00183 0.00893
45 9D+2 0.00016 -0.00242 -0.01592 0.02698 0.00642
46 9D-2 -0.00026 0.00007 0.00412 -0.00480 -0.00637
47 3 H 1S -0.00014 0.00015 0.12440 0.18137 0.27308
48 2S 0.00311 0.00062 0.00423 0.05784 0.08627
49 3S 0.00040 -0.00012 -0.00267 0.00404 0.00061
50 4PX 0.00011 0.00012 -0.00677 -0.00909 -0.00459
51 4PY 0.00014 -0.00012 -0.00794 -0.00746 -0.00827
52 4PZ 0.00034 0.00027 -0.01940 -0.02395 -0.02262
53 5PX -0.00015 -0.00008 -0.00245 -0.00568 -0.00367
54 5PY -0.00064 -0.00052 0.00655 -0.01518 -0.00152
55 5PZ -0.00108 -0.00018 -0.00146 -0.01293 -0.00890
56 4 H 1S 0.00002 0.00009 0.12407 0.18592 -0.09489
57 2S 0.00349 0.00093 -0.00991 0.03287 -0.03811
58 3S 0.00025 0.00002 0.00163 0.00071 -0.00003
59 4PX -0.00036 -0.00025 0.01993 0.02558 -0.00716
60 4PY 0.00003 -0.00009 -0.00637 -0.00410 0.00793
61 4PZ -0.00010 -0.00010 0.00629 0.00897 0.00746
62 5PX 0.00119 0.00042 -0.00456 0.00834 0.00116
63 5PY -0.00087 -0.00033 0.01099 -0.00338 -0.00333
64 5PZ 0.00016 0.00009 0.00099 -0.00042 -0.00495
65 5 H 1S -0.00014 -0.00015 0.12440 -0.18137 0.27308
66 2S 0.00311 -0.00062 0.00423 -0.05784 0.08627
67 3S 0.00040 0.00012 -0.00267 -0.00404 0.00061
68 4PX -0.00011 0.00012 0.00677 -0.00909 0.00459
69 4PY -0.00014 -0.00012 0.00794 -0.00746 0.00827
70 4PZ 0.00034 -0.00027 -0.01940 0.02395 -0.02262
71 5PX 0.00015 -0.00008 0.00245 -0.00568 0.00367
72 5PY 0.00064 -0.00052 -0.00655 -0.01518 0.00152
73 5PZ -0.00108 0.00018 -0.00146 0.01293 -0.00890
74 6 H 1S 0.00002 -0.00009 0.12407 -0.18592 -0.09489
75 2S 0.00349 -0.00093 -0.00991 -0.03287 -0.03811
76 3S 0.00025 -0.00002 0.00163 -0.00071 -0.00003
77 4PX 0.00036 -0.00025 -0.01993 0.02558 0.00716
78 4PY -0.00003 -0.00009 0.00637 -0.00410 -0.00793
79 4PZ -0.00010 0.00010 0.00629 -0.00897 0.00746
80 5PX -0.00119 0.00042 0.00456 0.00834 -0.00116
81 5PY 0.00087 -0.00033 -0.01099 -0.00338 0.00333
82 5PZ 0.00016 -0.00009 0.00099 0.00042 -0.00495
6 7 8 9 10
O O O O V
Eigenvalues -- -0.66693 -0.60463 -0.41626 -0.41278 0.03573
1 1 N 1S -0.01852 -0.00048 0.04653 -0.03275 -0.01947
2 2S 0.04113 0.00314 -0.10387 0.07560 0.02737
3 3S 0.07058 -0.02787 -0.23705 0.16542 0.26203
4 4S -0.03317 -0.00459 -0.12688 0.06286 1.40056
5 5PX 0.30558 -0.16588 -0.17030 0.31712 -0.00839
6 5PY 0.02642 0.33662 -0.05106 0.17119 0.04249
7 5PZ 0.12638 -0.07883 0.34579 -0.18809 0.03022
8 6PX 0.14632 -0.05244 -0.14647 0.21502 -0.05606
9 6PY 0.00540 0.19162 -0.02127 0.12967 0.06336
10 6PZ 0.03808 -0.03744 0.22929 -0.15996 0.08644
11 7PX 0.01770 -0.01568 -0.03343 0.03985 0.01305
12 7PY 0.01130 0.02395 0.01190 0.02955 0.14482
13 7PZ -0.00044 -0.00139 0.04454 -0.03420 0.23768
14 8D 0 0.01579 0.00319 0.01141 0.00792 0.00072
15 8D+1 0.00329 0.00139 -0.00721 0.00777 -0.00087
16 8D-1 0.00881 0.00764 0.01201 0.01444 -0.00019
17 8D+2 -0.01154 0.02835 -0.00041 -0.00378 0.00070
18 8D-2 -0.00647 -0.01244 0.01180 0.00883 -0.00048
19 9D 0 -0.02228 0.00789 -0.00156 -0.00481 0.00107
20 9D+1 0.00465 -0.00639 -0.00706 0.01438 0.01607
21 9D-1 -0.01117 0.01016 -0.00166 0.00660 0.00554
22 9D+2 0.00763 -0.00048 0.01307 0.00553 0.00371
23 9D-2 -0.01741 -0.01095 0.00172 -0.00534 -0.01386
24 2 N 1S 0.01852 -0.00048 -0.04653 -0.03275 -0.01947
25 2S -0.04113 0.00314 0.10387 0.07560 0.02737
26 3S -0.07058 -0.02787 0.23705 0.16542 0.26203
27 4S 0.03317 -0.00459 0.12688 0.06286 1.40056
28 5PX 0.30558 0.16588 -0.17030 -0.31712 0.00839
29 5PY 0.02642 -0.33662 -0.05106 -0.17119 -0.04249
30 5PZ -0.12638 -0.07883 -0.34579 -0.18809 0.03022
31 6PX 0.14632 0.05244 -0.14647 -0.21502 0.05606
32 6PY 0.00540 -0.19162 -0.02127 -0.12967 -0.06336
33 6PZ -0.03808 -0.03744 -0.22929 -0.15996 0.08644
34 7PX 0.01770 0.01568 -0.03343 -0.03985 -0.01305
35 7PY 0.01130 -0.02395 0.01190 -0.02955 -0.14482
36 7PZ 0.00044 -0.00139 -0.04454 -0.03420 0.23768
37 8D 0 -0.01579 0.00319 -0.01141 0.00792 0.00072
38 8D+1 0.00329 -0.00139 -0.00721 -0.00777 0.00087
39 8D-1 0.00881 -0.00764 0.01201 -0.01444 0.00019
40 8D+2 0.01154 0.02835 0.00041 -0.00378 0.00070
41 8D-2 0.00647 -0.01244 -0.01180 0.00883 -0.00048
42 9D 0 0.02228 0.00789 0.00156 -0.00481 0.00107
43 9D+1 0.00465 0.00639 -0.00706 -0.01438 -0.01607
44 9D-1 -0.01117 -0.01016 -0.00166 -0.00660 -0.00554
45 9D+2 -0.00763 -0.00048 -0.01307 0.00553 0.00371
46 9D-2 0.01741 -0.01095 -0.00172 -0.00534 -0.01386
47 3 H 1S 0.20143 0.01399 0.20427 0.04431 -0.00079
48 2S 0.05954 -0.00991 0.13014 0.05177 -0.44997
49 3S -0.01018 0.00132 0.01939 0.01137 -1.17696
50 4PX 0.00473 -0.00644 -0.01272 0.01207 0.00009
51 4PY -0.00669 0.00809 -0.01040 0.00461 0.00026
52 4PZ -0.01490 -0.00526 -0.00627 -0.00699 -0.00430
53 5PX -0.00298 0.00576 -0.01416 0.00308 -0.00576
54 5PY 0.00724 -0.00428 -0.00396 -0.00003 0.05483
55 5PZ 0.00246 0.00277 0.00212 -0.01427 0.08059
56 4 H 1S -0.23549 0.25365 -0.02279 -0.16661 -0.00336
57 2S -0.04116 0.10865 -0.03880 -0.11186 -0.41140
58 3S 0.01054 0.00211 -0.01269 -0.02094 -0.06714
59 4PX -0.01619 0.02207 -0.00421 -0.00519 0.00059
60 4PY 0.00704 -0.00069 -0.00365 0.01017 0.00027
61 4PZ -0.00192 0.00348 0.01455 -0.01139 0.00095
62 5PX 0.00455 0.01111 -0.01185 -0.00391 -0.08703
63 5PY -0.01387 -0.01463 -0.00540 -0.00222 0.05446
64 5PZ -0.00183 0.00775 0.00506 -0.01309 -0.02971
65 5 H 1S -0.20143 0.01399 -0.20427 0.04431 -0.00079
66 2S -0.05954 -0.00991 -0.13014 0.05177 -0.44997
67 3S 0.01018 0.00132 -0.01939 0.01137 -1.17696
68 4PX 0.00473 0.00644 -0.01272 -0.01207 -0.00009
69 4PY -0.00669 -0.00809 -0.01040 -0.00461 -0.00026
70 4PZ 0.01490 -0.00526 0.00627 -0.00699 -0.00430
71 5PX -0.00298 -0.00576 -0.01416 -0.00308 0.00576
72 5PY 0.00724 0.00428 -0.00396 0.00003 -0.05483
73 5PZ -0.00246 0.00277 -0.00212 -0.01427 0.08059
74 6 H 1S 0.23549 0.25365 0.02279 -0.16661 -0.00336
75 2S 0.04116 0.10865 0.03880 -0.11186 -0.41140
76 3S -0.01054 0.00211 0.01269 -0.02094 -0.06714
77 4PX -0.01619 -0.02207 -0.00421 0.00519 -0.00059
78 4PY 0.00704 0.00069 -0.00365 -0.01017 -0.00027
79 4PZ 0.00192 0.00348 -0.01455 -0.01139 0.00095
80 5PX 0.00455 -0.01111 -0.01185 0.00391 0.08703
81 5PY -0.01387 0.01463 -0.00540 0.00222 -0.05446
82 5PZ 0.00183 0.00775 -0.00506 -0.01309 -0.02971
11 12 13 14 15
V V V V V
Eigenvalues -- 0.05118 0.05916 0.06349 0.15876 0.16190
1 1 N 1S 0.01779 0.00561 0.00705 -0.01732 0.01202
2 2S -0.03939 -0.01158 -0.01070 0.03515 -0.07173
3 3S -0.11692 -0.04790 -0.09588 0.19113 0.32799
4 4S -0.31980 -0.04122 -0.52555 13.16298 2.25187
5 5PX 0.02339 -0.03822 0.02102 0.05324 0.06960
6 5PY 0.00597 0.00046 -0.01368 -0.01151 0.00082
7 5PZ -0.01548 -0.01513 0.03966 -0.06480 -0.08880
8 6PX 0.09044 -0.12193 0.09522 -0.05040 -0.11584
9 6PY -0.16321 -0.04112 -0.02740 0.07287 0.04006
10 6PZ -0.02084 -0.11224 0.08582 0.07260 0.06213
11 7PX 0.30702 -0.60239 0.58003 -0.70001 -0.92791
12 7PY -0.75406 -0.30935 -0.01312 -4.58730 -0.87762
13 7PZ -0.19164 -0.78223 0.44325 1.37858 0.97019
14 8D 0 -0.00192 -0.00364 -0.00071 0.00188 0.00394
15 8D+1 -0.00051 -0.00006 -0.00016 0.00465 0.00764
16 8D-1 0.00162 -0.00079 -0.00351 0.00054 0.01216
17 8D+2 -0.00433 0.00027 -0.00050 0.00731 0.00851
18 8D-2 -0.00174 -0.00058 -0.00034 -0.00619 -0.00294
19 9D 0 -0.01603 -0.01899 0.02035 0.02642 0.01132
20 9D+1 0.00506 -0.00371 -0.00580 0.00061 -0.00240
21 9D-1 -0.03380 -0.01608 0.00489 0.01946 -0.00379
22 9D+2 -0.04352 0.00976 -0.00320 0.02157 0.03529
23 9D-2 0.01072 0.00646 0.02861 -0.00623 0.03327
24 2 N 1S -0.01779 -0.00561 0.00705 0.01732 0.01202
25 2S 0.03939 0.01158 -0.01070 -0.03515 -0.07173
26 3S 0.11692 0.04790 -0.09588 -0.19113 0.32799
27 4S 0.31980 0.04122 -0.52555 -13.16298 2.25187
28 5PX 0.02339 -0.03822 -0.02102 0.05324 -0.06960
29 5PY 0.00597 0.00046 0.01368 -0.01151 -0.00082
30 5PZ 0.01548 0.01513 0.03966 0.06480 -0.08880
31 6PX 0.09044 -0.12193 -0.09522 -0.05040 0.11584
32 6PY -0.16321 -0.04112 0.02740 0.07287 -0.04006
33 6PZ 0.02084 0.11224 0.08582 -0.07260 0.06213
34 7PX 0.30702 -0.60239 -0.58003 -0.70001 0.92791
35 7PY -0.75406 -0.30935 0.01312 -4.58730 0.87762
36 7PZ 0.19164 0.78223 0.44325 -1.37858 0.97019
37 8D 0 0.00192 0.00364 -0.00071 -0.00188 0.00394
38 8D+1 -0.00051 -0.00006 0.00016 0.00465 -0.00764
39 8D-1 0.00162 -0.00079 0.00351 0.00054 -0.01216
40 8D+2 0.00433 -0.00027 -0.00050 -0.00731 0.00851
41 8D-2 0.00174 0.00058 -0.00034 0.00619 -0.00294
42 9D 0 0.01603 0.01899 0.02035 -0.02642 0.01132
43 9D+1 0.00506 -0.00371 0.00580 0.00061 0.00240
44 9D-1 -0.03380 -0.01608 -0.00489 0.01946 0.00379
45 9D+2 0.04352 -0.00976 -0.00320 -0.02157 0.03529
46 9D-2 -0.01072 -0.00646 0.02861 0.00623 0.03327
47 3 H 1S 0.00361 0.00161 -0.00155 -0.02045 0.01370
48 2S 0.24057 0.59023 -0.23660 -1.13961 -1.22286
49 3S 1.29651 2.96872 -1.96583 1.59886 -1.20929
50 4PX -0.00004 -0.00248 0.00172 0.00275 0.01074
51 4PY 0.00461 -0.00009 -0.00219 0.00232 -0.00162
52 4PZ 0.00183 -0.00262 -0.00380 0.01822 0.02884
53 5PX -0.04277 0.00432 0.00570 0.14668 0.05373
54 5PY 0.05068 -0.05076 0.03338 0.05213 0.30092
55 5PZ -0.05778 -0.14477 0.08295 0.02471 0.10612
56 4 H 1S 0.00919 0.00356 0.00139 0.00810 -0.00393
57 2S 0.43831 -0.42901 0.52987 -0.95823 -1.22162
58 3S 1.62126 -2.07851 2.44775 -0.26788 0.48080
59 4PX -0.00067 -0.00147 -0.00293 -0.01824 -0.02750
60 4PY 0.00346 0.00026 0.00229 -0.00572 0.00237
61 4PZ 0.00013 -0.00154 0.00180 -0.00286 -0.00503
62 5PX 0.08841 -0.08763 0.17735 0.02387 -0.14331
63 5PY 0.00126 0.09157 -0.04552 0.10619 0.26586
64 5PZ 0.04494 -0.00315 0.00299 -0.09096 -0.18687
65 5 H 1S -0.00361 -0.00161 -0.00155 0.02045 0.01370
66 2S -0.24057 -0.59023 -0.23660 1.13961 -1.22286
67 3S -1.29651 -2.96872 -1.96583 -1.59886 -1.20929
68 4PX -0.00004 -0.00248 -0.00172 0.00275 -0.01074
69 4PY 0.00461 -0.00009 0.00219 0.00232 0.00162
70 4PZ -0.00183 0.00262 -0.00380 -0.01822 0.02884
71 5PX -0.04277 0.00432 -0.00570 0.14668 -0.05373
72 5PY 0.05068 -0.05076 -0.03338 0.05213 -0.30092
73 5PZ 0.05778 0.14477 0.08295 -0.02471 0.10612
74 6 H 1S -0.00919 -0.00356 0.00139 -0.00810 -0.00393
75 2S -0.43831 0.42901 0.52987 0.95823 -1.22162
76 3S -1.62126 2.07851 2.44775 0.26788 0.48080
77 4PX -0.00067 -0.00147 0.00293 -0.01824 0.02750
78 4PY 0.00346 0.00026 -0.00229 -0.00572 -0.00237
79 4PZ -0.00013 0.00154 0.00180 0.00286 -0.00503
80 5PX 0.08841 -0.08763 -0.17735 0.02387 0.14331
81 5PY 0.00126 0.09157 0.04552 0.10619 -0.26586
82 5PZ -0.04494 0.00315 0.00299 0.09096 -0.18687
16 17 18 19 20
V V V V V
Eigenvalues -- 0.17156 0.18059 0.19978 0.21777 0.21936
1 1 N 1S 0.00358 0.04012 0.02392 -0.00306 -0.02568
2 2S 0.01009 -0.08423 -0.10323 0.00991 0.09876
3 3S -0.23991 -0.29021 0.29768 -0.00457 -0.16232
4 4S -1.64761 -1.10480 2.34985 1.47308 -1.56074
5 5PX -0.03649 0.05718 -0.03291 0.11180 -0.02145
6 5PY 0.05800 0.02663 -0.07313 -0.00372 0.04101
7 5PZ 0.01563 -0.05359 -0.04263 0.07572 -0.04560
8 6PX -0.00014 -0.10693 0.02659 -0.23573 0.28677
9 6PY -0.05279 0.81849 0.01938 0.03176 -0.01387
10 6PZ -0.00786 -0.01165 0.20012 -0.23281 0.11346
11 7PX 1.84837 -0.73256 1.61571 -1.69875 1.30616
12 7PY -1.51380 2.76578 0.88346 -0.82458 0.00260
13 7PZ -0.13202 1.46486 0.71808 -2.53450 1.24933
14 8D 0 0.00483 -0.00399 -0.00420 -0.00007 -0.01727
15 8D+1 -0.00608 0.00194 -0.00593 -0.00115 0.00582
16 8D-1 0.00281 -0.00439 -0.00308 -0.00087 0.00462
17 8D+2 0.01109 -0.00355 0.00609 -0.00118 -0.00625
18 8D-2 -0.00489 -0.00444 0.00603 -0.01295 -0.00255
19 9D 0 -0.01410 0.10973 0.04832 -0.05432 0.10103
20 9D+1 0.03629 0.00866 0.06906 0.01303 -0.06426
21 9D-1 -0.02628 0.11594 0.04897 -0.05106 0.02140
22 9D+2 -0.02861 0.19912 -0.01627 0.08374 -0.02892
23 9D-2 0.09559 -0.02749 -0.03671 -0.01292 0.05597
24 2 N 1S 0.00358 -0.04012 0.02392 0.00306 -0.02568
25 2S 0.01009 0.08423 -0.10323 -0.00991 0.09876
26 3S -0.23991 0.29021 0.29768 0.00457 -0.16232
27 4S -1.64761 1.10480 2.34985 -1.47308 -1.56074
28 5PX 0.03649 0.05718 0.03291 0.11180 0.02145
29 5PY -0.05800 0.02663 0.07313 -0.00372 -0.04101
30 5PZ 0.01563 0.05359 -0.04263 -0.07572 -0.04560
31 6PX 0.00014 -0.10693 -0.02659 -0.23573 -0.28677
32 6PY 0.05279 0.81849 -0.01938 0.03176 0.01387
33 6PZ -0.00786 0.01165 0.20012 0.23281 0.11346
34 7PX -1.84837 -0.73256 -1.61571 -1.69875 -1.30616
35 7PY 1.51380 2.76578 -0.88346 -0.82458 -0.00260
36 7PZ -0.13202 -1.46486 0.71808 2.53450 1.24933
37 8D 0 0.00483 0.00399 -0.00420 0.00007 -0.01727
38 8D+1 0.00608 0.00194 0.00593 -0.00115 -0.00582
39 8D-1 -0.00281 -0.00439 0.00308 -0.00087 -0.00462
40 8D+2 0.01109 0.00355 0.00609 0.00118 -0.00625
41 8D-2 -0.00489 0.00444 0.00603 0.01295 -0.00255
42 9D 0 -0.01410 -0.10973 0.04832 0.05432 0.10103
43 9D+1 -0.03629 0.00866 -0.06906 0.01303 0.06426
44 9D-1 0.02628 0.11594 -0.04897 -0.05106 -0.02140
45 9D+2 -0.02861 -0.19912 -0.01627 -0.08374 -0.02892
46 9D-2 0.09559 0.02749 -0.03671 0.01292 0.05597
47 3 H 1S 0.01733 -0.01955 -0.04594 0.04113 -0.05590
48 2S 0.25713 -1.12632 -1.47248 1.70810 -0.89941
49 3S 0.15014 -1.93023 -1.32949 2.83029 -1.32158
50 4PX -0.00140 0.00717 0.01092 -0.01104 0.00565
51 4PY -0.00736 0.00852 0.01167 -0.01443 0.00601
52 4PZ -0.00663 0.01654 0.02002 -0.02335 0.00483
53 5PX -0.14690 0.09647 -0.02664 -0.05292 0.08745
54 5PY 0.07984 -0.07999 0.08471 -0.17402 0.12999
55 5PZ -0.00675 0.23165 0.45946 -0.42495 -0.05263
56 4 H 1S 0.03551 -0.01370 0.02432 -0.04091 0.04175
57 2S 0.83385 -1.19685 0.09517 -1.88713 1.81183
58 3S 0.54340 -1.69026 0.25377 -2.33482 2.04191
59 4PX 0.01521 -0.02258 -0.00234 -0.02789 0.02314
60 4PY -0.01442 0.00548 -0.00734 0.00603 -0.00370
61 4PZ 0.00780 -0.00571 0.00247 -0.00807 0.01168
62 5PX 0.06051 -0.25123 -0.17897 -0.46454 0.57938
63 5PY 0.25271 0.08245 -0.01350 0.27521 -0.19884
64 5PZ 0.05704 -0.12130 0.01011 -0.00570 -0.00315
65 5 H 1S 0.01733 0.01955 -0.04594 -0.04113 -0.05590
66 2S 0.25713 1.12632 -1.47248 -1.70810 -0.89941
67 3S 0.15014 1.93023 -1.32949 -2.83029 -1.32158
68 4PX 0.00140 0.00717 -0.01092 -0.01104 -0.00565
69 4PY 0.00736 0.00852 -0.01167 -0.01443 -0.00601
70 4PZ -0.00663 -0.01654 0.02002 0.02335 0.00483
71 5PX 0.14690 0.09647 0.02664 -0.05292 -0.08745
72 5PY -0.07984 -0.07999 -0.08471 -0.17402 -0.12999
73 5PZ -0.00675 -0.23165 0.45946 0.42495 -0.05263
74 6 H 1S 0.03551 0.01370 0.02432 0.04091 0.04175
75 2S 0.83385 1.19685 0.09517 1.88713 1.81183
76 3S 0.54340 1.69026 0.25377 2.33482 2.04191
77 4PX -0.01521 -0.02258 0.00234 -0.02789 -0.02314
78 4PY 0.01442 0.00548 0.00734 0.00603 0.00370
79 4PZ 0.00780 0.00571 0.00247 0.00807 0.01168
80 5PX -0.06051 -0.25123 0.17897 -0.46454 -0.57938
81 5PY -0.25271 0.08245 0.01350 0.27521 0.19884
82 5PZ 0.05704 0.12130 0.01011 0.00570 -0.00315
21 22 23 24 25
V V V V V
Eigenvalues -- 0.27593 0.28203 0.30147 0.34846 0.38572
1 1 N 1S -0.00068 0.03112 0.00530 -0.00396 -0.02474
2 2S 0.01015 -0.13428 -0.07172 0.01194 0.03821
3 3S -0.07914 0.46973 0.53489 -0.00211 0.29729
4 4S -0.68813 6.94423 19.40969 1.35438 3.03097
5 5PX -0.13974 0.02603 -0.02497 -0.09183 -0.03301
6 5PY -0.01070 -0.03225 -0.01611 0.01899 0.05814
7 5PZ -0.12688 -0.03042 0.00602 -0.12801 0.04335
8 6PX -0.09342 -0.07439 -0.07295 -0.14334 -0.11172
9 6PY -0.02147 -0.49466 0.01913 0.14132 0.18901
10 6PZ -0.04911 0.08805 0.19065 -0.13106 0.10887
11 7PX 0.24251 0.12366 0.12959 -0.83969 -0.06817
12 7PY -0.01906 -2.62836 -5.82215 -0.26636 -0.04619
13 7PZ 0.04627 -0.42459 -0.51145 -1.12868 0.40906
14 8D 0 0.01349 0.00300 0.00704 0.01537 0.00617
15 8D+1 -0.00070 0.02387 -0.03371 0.00562 -0.03061
16 8D-1 0.00542 -0.00648 -0.00136 0.00112 -0.01101
17 8D+2 -0.00875 0.00558 0.00354 -0.01117 -0.00154
18 8D-2 -0.00831 0.00206 0.00281 0.02291 -0.01004
19 9D 0 -0.04233 -0.11837 -0.01803 -0.11590 -0.01916
20 9D+1 0.00006 -0.05663 0.17148 -0.03419 0.22168
21 9D-1 0.02321 0.06500 0.03043 -0.04392 0.01862
22 9D+2 0.01293 -0.19272 -0.00549 0.09899 0.03397
23 9D-2 0.11462 -0.02741 -0.00470 -0.07146 0.12740
24 2 N 1S -0.00068 -0.03112 -0.00530 0.00396 -0.02474
25 2S 0.01015 0.13428 0.07172 -0.01194 0.03821
26 3S -0.07914 -0.46973 -0.53489 0.00211 0.29729
27 4S -0.68813 -6.94423 -19.40969 -1.35438 3.03097
28 5PX 0.13974 0.02603 -0.02497 -0.09183 0.03301
29 5PY 0.01070 -0.03225 -0.01611 0.01899 -0.05814
30 5PZ -0.12688 0.03042 -0.00602 0.12801 0.04335
31 6PX 0.09342 -0.07439 -0.07295 -0.14334 0.11172
32 6PY 0.02147 -0.49466 0.01913 0.14132 -0.18901
33 6PZ -0.04911 -0.08805 -0.19065 0.13106 0.10887
34 7PX -0.24251 0.12366 0.12959 -0.83969 0.06817
35 7PY 0.01906 -2.62836 -5.82215 -0.26636 0.04619
36 7PZ 0.04627 0.42459 0.51145 1.12868 0.40906
37 8D 0 0.01349 -0.00300 -0.00704 -0.01537 0.00617
38 8D+1 0.00070 0.02387 -0.03371 0.00562 0.03061
39 8D-1 -0.00542 -0.00648 -0.00136 0.00112 0.01101
40 8D+2 -0.00875 -0.00558 -0.00354 0.01117 -0.00154
41 8D-2 -0.00831 -0.00206 -0.00281 -0.02291 -0.01004
42 9D 0 -0.04233 0.11837 0.01803 0.11590 -0.01916
43 9D+1 -0.00006 -0.05663 0.17148 -0.03419 -0.22168
44 9D-1 -0.02321 0.06500 0.03043 -0.04392 -0.01862
45 9D+2 0.01293 0.19272 0.00549 -0.09899 0.03397
46 9D-2 0.11462 0.02741 0.00470 0.07146 0.12740
47 3 H 1S 0.06497 0.06141 -0.02297 0.08710 -0.11026
48 2S 0.15280 0.05728 -2.00864 0.55777 -2.23475
49 3S -0.76480 0.21414 0.56742 0.40440 -0.37256
50 4PX -0.00627 0.00981 -0.00133 -0.00363 -0.01244
51 4PY -0.00600 -0.00456 0.00600 -0.00367 0.00445
52 4PZ -0.00173 0.00897 0.01924 0.00190 0.01387
53 5PX -0.05157 0.39826 -0.26403 0.08999 -0.52262
54 5PY 0.06024 0.09033 0.28053 0.31193 -0.14940
55 5PZ 0.66873 0.36718 0.57618 0.43143 0.10664
56 4 H 1S -0.03793 0.07712 -0.03521 -0.13521 -0.08008
57 2S 0.49486 0.39493 -1.38530 -1.09810 -1.62540
58 3S 0.98992 0.15723 0.43994 -0.49315 -0.13625
59 4PX 0.00690 -0.00614 -0.00971 -0.00263 -0.01090
60 4PY 0.01112 0.00083 0.00955 -0.00330 0.01245
61 4PZ -0.00211 -0.01075 -0.00150 -0.01257 0.01235
62 5PX 0.69751 -0.20793 -0.26550 0.49813 0.18329
63 5PY -0.07326 0.04140 -0.01320 -0.36215 0.25941
64 5PZ 0.02376 -0.28664 0.41039 -0.14373 0.45202
65 5 H 1S 0.06497 -0.06141 0.02297 -0.08710 -0.11026
66 2S 0.15280 -0.05728 2.00864 -0.55777 -2.23475
67 3S -0.76480 -0.21414 -0.56742 -0.40440 -0.37256
68 4PX 0.00627 0.00981 -0.00133 -0.00363 0.01244
69 4PY 0.00600 -0.00456 0.00600 -0.00367 -0.00445
70 4PZ -0.00173 -0.00897 -0.01924 -0.00190 0.01387
71 5PX 0.05157 0.39826 -0.26403 0.08999 0.52262
72 5PY -0.06024 0.09033 0.28053 0.31193 0.14940
73 5PZ 0.66873 -0.36718 -0.57618 -0.43143 0.10664
74 6 H 1S -0.03793 -0.07712 0.03521 0.13521 -0.08008
75 2S 0.49486 -0.39493 1.38530 1.09810 -1.62540
76 3S 0.98992 -0.15723 -0.43994 0.49315 -0.13625
77 4PX -0.00690 -0.00614 -0.00971 -0.00263 0.01090
78 4PY -0.01112 0.00083 0.00955 -0.00330 -0.01245
79 4PZ -0.00211 0.01075 0.00150 0.01257 0.01235
80 5PX -0.69751 -0.20793 -0.26550 0.49813 -0.18329
81 5PY 0.07326 0.04140 -0.01320 -0.36215 -0.25941
82 5PZ 0.02376 0.28664 -0.41039 0.14373 0.45202
26 27 28 29 30
V V V V V
Eigenvalues -- 0.40606 0.40620 0.44209 0.47109 0.47491
1 1 N 1S -0.05804 0.00088 0.01752 -0.02447 -0.01906
2 2S 0.15836 0.00140 -0.05949 0.05094 0.01875
3 3S 0.33474 -0.17295 -0.08458 0.21310 0.46293
4 4S -1.93357 -0.30252 9.15822 10.98071 3.10922
5 5PX 0.03034 0.04138 -0.02170 -0.10082 -0.14904
6 5PY -0.29857 0.05513 0.16744 -0.06356 -0.00413
7 5PZ 0.00488 0.00105 0.07228 0.14931 0.10545
8 6PX -0.12448 0.06292 -0.32449 -0.38554 -0.69311
9 6PY 0.60296 0.26172 -0.22565 -0.03758 -0.00147
10 6PZ 0.02136 0.19418 0.24657 0.41335 0.54107
11 7PX -0.08479 0.27179 -0.25756 -0.84780 -1.49598
12 7PY 2.39817 0.86220 -2.55160 -1.71823 -0.52532
13 7PZ 0.81009 0.26670 0.48642 1.93015 0.81899
14 8D 0 0.01834 0.01855 -0.01255 0.01532 -0.00602
15 8D+1 0.00566 0.02128 0.00710 0.01203 0.01876
16 8D-1 -0.00476 -0.03510 0.01534 -0.01973 -0.00177
17 8D+2 0.04038 0.01283 -0.00531 0.00703 0.00075
18 8D-2 0.02273 -0.00866 0.03636 -0.00707 0.00318
19 9D 0 0.15109 -0.08381 -0.03815 -0.04658 0.01721
20 9D+1 -0.00682 -0.16086 -0.07218 -0.06795 -0.15870
21 9D-1 0.01556 0.13649 -0.17177 0.28907 -0.00444
22 9D+2 0.22901 -0.07859 -0.22293 0.04341 0.02497
23 9D-2 -0.09695 0.12736 -0.14505 0.03819 -0.06827
24 2 N 1S 0.05804 0.00088 -0.01752 0.02447 -0.01906
25 2S -0.15836 0.00140 0.05949 -0.05094 0.01875
26 3S -0.33474 -0.17295 0.08458 -0.21310 0.46293
27 4S 1.93357 -0.30252 -9.15822 -10.98071 3.10922
28 5PX 0.03034 -0.04138 -0.02170 -0.10082 0.14904
29 5PY -0.29857 -0.05513 0.16744 -0.06356 0.00413
30 5PZ -0.00488 0.00105 -0.07228 -0.14931 0.10545
31 6PX -0.12448 -0.06292 -0.32449 -0.38554 0.69311
32 6PY 0.60296 -0.26172 -0.22565 -0.03758 0.00147
33 6PZ -0.02136 0.19418 -0.24657 -0.41335 0.54107
34 7PX -0.08479 -0.27179 -0.25756 -0.84780 1.49598
35 7PY 2.39817 -0.86220 -2.55160 -1.71823 0.52532
36 7PZ -0.81009 0.26670 -0.48642 -1.93015 0.81899
37 8D 0 -0.01834 0.01855 0.01255 -0.01532 -0.00602
38 8D+1 0.00566 -0.02128 0.00710 0.01203 -0.01876
39 8D-1 -0.00476 0.03510 0.01534 -0.01973 0.00177
40 8D+2 -0.04038 0.01283 0.00531 -0.00703 0.00075
41 8D-2 -0.02273 -0.00866 -0.03636 0.00707 0.00318
42 9D 0 -0.15109 -0.08381 0.03815 0.04658 0.01721
43 9D+1 -0.00682 0.16086 -0.07218 -0.06795 0.15870
44 9D-1 0.01556 -0.13649 -0.17177 0.28907 0.00444
45 9D+2 -0.22901 -0.07859 0.22293 -0.04341 0.02497
46 9D-2 0.09695 0.12736 0.14505 -0.03819 -0.06827
47 3 H 1S -0.03083 -0.03929 -0.00573 -0.03461 -0.03496
48 2S -0.82829 -0.67587 -0.07989 -2.07726 -1.84183
49 3S -1.34921 -0.14572 0.39062 -0.25391 -0.57665
50 4PX 0.01557 0.01147 0.01321 0.00962 0.01423
51 4PY -0.01571 -0.00638 0.02304 -0.01059 0.00198
52 4PZ 0.01208 0.00890 0.00629 0.01543 0.01374
53 5PX 0.09369 0.46032 0.25446 0.17376 0.80020
54 5PY -0.30451 -0.97852 0.27153 -0.74719 0.47891
55 5PZ 0.15155 0.41966 -1.05225 -0.01156 -0.23460
56 4 H 1S -0.02283 0.04820 -0.04621 -0.03961 -0.04007
57 2S -1.14211 1.36270 -1.21593 -1.77954 -2.20810
58 3S -0.46005 0.13479 0.03238 -0.70614 -0.00918
59 4PX -0.01243 0.00133 -0.00359 -0.01725 -0.02415
60 4PY -0.02374 0.00463 0.00863 0.00217 -0.00207
61 4PZ -0.00890 -0.01837 -0.00631 -0.00509 -0.01944
62 5PX -0.61655 0.44658 -0.37367 0.49143 0.26513
63 5PY -0.61998 0.00816 -0.74156 0.33120 0.29759
64 5PZ -0.04742 -0.32352 -0.20606 -0.73540 -0.52405
65 5 H 1S 0.03083 -0.03929 0.00573 0.03461 -0.03496
66 2S 0.82829 -0.67587 0.07989 2.07726 -1.84183
67 3S 1.34921 -0.14572 -0.39062 0.25391 -0.57665
68 4PX 0.01557 -0.01147 0.01321 0.00962 -0.01423
69 4PY -0.01571 0.00638 0.02304 -0.01059 -0.00198
70 4PZ -0.01208 0.00890 -0.00629 -0.01543 0.01374
71 5PX 0.09369 -0.46032 0.25446 0.17376 -0.80020
72 5PY -0.30451 0.97852 0.27153 -0.74719 -0.47891
73 5PZ -0.15155 0.41966 1.05225 0.01156 -0.23460
74 6 H 1S 0.02283 0.04820 0.04621 0.03961 -0.04007
75 2S 1.14211 1.36270 1.21593 1.77954 -2.20810
76 3S 0.46005 0.13479 -0.03238 0.70614 -0.00918
77 4PX -0.01243 -0.00133 -0.00359 -0.01725 0.02415
78 4PY -0.02374 -0.00463 0.00863 0.00217 0.00207
79 4PZ 0.00890 -0.01837 0.00631 0.00509 -0.01944
80 5PX -0.61655 -0.44658 -0.37367 0.49143 -0.26513
81 5PY -0.61998 -0.00816 -0.74156 0.33120 -0.29759
82 5PZ 0.04742 -0.32352 0.20606 0.73540 -0.52405
31 32 33 34 35
V V V V V
Eigenvalues -- 0.49272 0.53599 0.54772 0.61109 0.62638
1 1 N 1S -0.01180 -0.02385 -0.00969 -0.01740 0.08781
2 2S 0.00839 -0.01092 0.01259 0.04882 0.00518
3 3S 0.34915 0.84284 0.30440 0.01766 -3.09584
4 4S -0.28636 1.72619 3.97583 1.31682 -2.42633
5 5PX 0.07701 -0.00819 -0.12711 -0.08057 0.03073
6 5PY -0.08257 0.04654 0.04194 -0.26350 -0.06997
7 5PZ 0.03761 0.08904 -0.02596 -0.06153 0.01367
8 6PX 0.10485 0.07504 -0.45824 -0.88928 0.51352
9 6PY -0.41759 0.25631 0.68159 -0.78698 -0.40550
10 6PZ 0.23997 0.29752 -0.15042 -0.42664 0.14439
11 7PX 1.88664 0.49784 -1.52364 -0.82722 0.64405
12 7PY -1.31792 0.51391 -0.65838 -1.69791 -0.43206
13 7PZ 0.51164 1.08778 -1.07049 -1.79532 0.60462
14 8D 0 0.00591 0.02120 -0.01992 -0.02111 0.00840
15 8D+1 -0.00368 0.00674 -0.00059 -0.00545 -0.00154
16 8D-1 -0.00840 0.01008 -0.00679 0.00629 -0.00080
17 8D+2 -0.03329 -0.00376 0.01511 0.00519 -0.00853
18 8D-2 -0.01499 0.00881 -0.00587 -0.00567 0.00308
19 9D 0 -0.01584 -0.00454 0.13983 0.09431 0.14462
20 9D+1 0.02208 -0.04147 -0.00507 0.02887 -0.02764
21 9D-1 0.02475 0.00539 0.13461 -0.31295 0.03473
22 9D+2 0.03203 0.01037 0.08635 0.30062 0.00426
23 9D-2 0.26269 -0.16416 0.01638 -0.00136 0.08817
24 2 N 1S -0.01180 -0.02385 0.00969 0.01740 0.08781
25 2S 0.00839 -0.01092 -0.01259 -0.04882 0.00518
26 3S 0.34915 0.84284 -0.30440 -0.01766 -3.09584
27 4S -0.28636 1.72619 -3.97583 -1.31682 -2.42633
28 5PX -0.07701 0.00819 -0.12711 -0.08057 -0.03073
29 5PY 0.08257 -0.04654 0.04194 -0.26350 0.06997
30 5PZ 0.03761 0.08904 0.02596 0.06153 0.01367
31 6PX -0.10485 -0.07504 -0.45824 -0.88928 -0.51352
32 6PY 0.41759 -0.25631 0.68159 -0.78698 0.40550
33 6PZ 0.23997 0.29752 0.15042 0.42664 0.14439
34 7PX -1.88664 -0.49784 -1.52364 -0.82722 -0.64405
35 7PY 1.31792 -0.51391 -0.65838 -1.69791 0.43206
36 7PZ 0.51164 1.08778 1.07049 1.79532 0.60462
37 8D 0 0.00591 0.02120 0.01992 0.02111 0.00840
38 8D+1 0.00368 -0.00674 -0.00059 -0.00545 0.00154
39 8D-1 0.00840 -0.01008 -0.00679 0.00629 0.00080
40 8D+2 -0.03329 -0.00376 -0.01511 -0.00519 -0.00853
41 8D-2 -0.01499 0.00881 0.00587 0.00567 0.00308
42 9D 0 -0.01584 -0.00454 -0.13983 -0.09431 0.14462
43 9D+1 -0.02208 0.04147 -0.00507 0.02887 0.02764
44 9D-1 -0.02475 -0.00539 0.13461 -0.31295 -0.03473
45 9D+2 0.03203 0.01037 -0.08635 -0.30062 0.00426
46 9D-2 0.26269 -0.16416 -0.01638 0.00136 0.08817
47 3 H 1S -0.02831 0.00835 -0.03055 0.01438 0.07679
48 2S -0.85478 -0.65859 -1.26843 3.73832 0.61616
49 3S -0.43746 -0.89747 0.99255 1.64283 -0.22051
50 4PX -0.00125 0.02646 -0.02104 -0.00121 0.00188
51 4PY 0.00050 0.00264 -0.00865 -0.00724 -0.00358
52 4PZ 0.00029 0.01986 -0.00092 -0.01696 0.01196
53 5PX -0.46637 -1.11539 1.53686 -0.41361 -0.24940
54 5PY 0.32207 0.20941 -0.12089 0.84981 -0.02550
55 5PZ 0.21830 -0.25502 0.57112 -1.57994 -0.88064
56 4 H 1S -0.03812 -0.01871 -0.03564 -0.00645 0.06213
57 2S 0.74500 -1.70180 -1.33174 -3.19910 3.43179
58 3S 0.55653 0.47864 -1.35351 -0.60907 1.00587
59 4PX 0.01858 -0.00297 -0.01830 -0.01759 0.01621
60 4PY 0.00489 -0.00366 -0.00768 -0.00126 -0.00280
61 4PZ 0.00882 0.01567 -0.02048 0.00883 0.00644
62 5PX 0.10543 -0.73544 0.17811 -1.08661 1.72641
63 5PY 1.38205 -0.52634 0.50590 0.87021 -0.43385
64 5PZ -0.36464 -1.44130 1.14063 -0.42053 -0.15798
65 5 H 1S -0.02831 0.00835 0.03055 -0.01438 0.07679
66 2S -0.85478 -0.65859 1.26843 -3.73832 0.61616
67 3S -0.43746 -0.89747 -0.99255 -1.64283 -0.22051
68 4PX 0.00125 -0.02646 -0.02104 -0.00121 -0.00188
69 4PY -0.00050 -0.00264 -0.00865 -0.00724 0.00358
70 4PZ 0.00029 0.01986 0.00092 0.01696 0.01196
71 5PX 0.46637 1.11539 1.53686 -0.41361 0.24940
72 5PY -0.32207 -0.20941 -0.12089 0.84981 0.02550
73 5PZ 0.21830 -0.25502 -0.57112 1.57994 -0.88064
74 6 H 1S -0.03812 -0.01871 0.03564 0.00645 0.06213
75 2S 0.74500 -1.70180 1.33174 3.19910 3.43179
76 3S 0.55653 0.47864 1.35351 0.60907 1.00587
77 4PX -0.01858 0.00297 -0.01830 -0.01759 -0.01621
78 4PY -0.00489 0.00366 -0.00768 -0.00126 0.00280
79 4PZ 0.00882 0.01567 0.02048 -0.00883 0.00644
80 5PX -0.10543 0.73544 0.17811 -1.08661 -1.72641
81 5PY -1.38205 0.52634 0.50590 0.87021 0.43385
82 5PZ -0.36464 -1.44130 -1.14063 0.42053 -0.15798
36 37 38 39 40
V V V V V
Eigenvalues -- 0.65731 0.66051 0.66427 0.68707 0.75578
1 1 N 1S 0.05389 0.01529 0.01065 0.00811 0.01752
2 2S -0.04863 0.00826 0.02253 0.02308 -0.02354
3 3S -1.78313 -1.11845 -0.69380 -0.64322 -0.37484
4 4S -4.95158 0.31027 -0.16435 -0.91568 4.21764
5 5PX -0.04012 0.10414 -0.10453 0.12903 0.08765
6 5PY 0.04764 -0.21065 -0.03349 0.00118 0.04906
7 5PZ -0.11927 0.02565 -0.12205 0.08014 0.15511
8 6PX -0.52621 1.21980 -1.23150 0.07827 -0.22499
9 6PY -1.28631 -2.12991 -0.19889 -0.09480 1.15767
10 6PZ -1.46851 0.45702 -1.51174 -0.16185 0.14773
11 7PX -0.59667 0.36834 -0.97939 -0.40068 -0.63080
12 7PY 1.48082 -1.18139 -0.48242 -0.34888 -0.66398
13 7PZ -0.54029 0.17863 -0.65743 -0.28514 -0.68837
14 8D 0 -0.01121 0.00713 -0.01021 -0.02020 -0.02143
15 8D+1 0.00222 0.00243 0.00002 -0.00310 0.00216
16 8D-1 -0.01146 -0.00752 -0.01192 -0.02758 -0.00888
17 8D+2 0.01250 -0.00906 -0.00001 0.01281 0.01948
18 8D-2 -0.00543 0.01583 0.00793 -0.00849 -0.02938
19 9D 0 -0.41288 -0.08773 -0.24423 -0.56744 -0.34775
20 9D+1 0.08373 -0.03181 -0.06831 -0.05286 0.20782
21 9D-1 0.05566 -0.01118 -0.08414 -0.28164 -0.04195
22 9D+2 -0.37266 -0.34554 0.02322 0.19757 0.63786
23 9D-2 -0.03030 0.00202 -0.18765 0.01246 -0.44717
24 2 N 1S -0.05389 -0.01529 0.01065 0.00811 -0.01752
25 2S 0.04863 -0.00826 0.02253 0.02308 0.02354
26 3S 1.78313 1.11845 -0.69380 -0.64322 0.37484
27 4S 4.95158 -0.31027 -0.16435 -0.91568 -4.21764
28 5PX -0.04012 0.10414 0.10453 -0.12903 0.08765
29 5PY 0.04764 -0.21065 0.03349 -0.00118 0.04906
30 5PZ 0.11927 -0.02565 -0.12205 0.08014 -0.15511
31 6PX -0.52621 1.21980 1.23150 -0.07827 -0.22499
32 6PY -1.28631 -2.12991 0.19889 0.09480 1.15767
33 6PZ 1.46851 -0.45702 -1.51174 -0.16185 -0.14773
34 7PX -0.59667 0.36834 0.97939 0.40068 -0.63080
35 7PY 1.48082 -1.18139 0.48242 0.34888 -0.66398
36 7PZ 0.54029 -0.17863 -0.65743 -0.28514 0.68837
37 8D 0 0.01121 -0.00713 -0.01021 -0.02020 0.02143
38 8D+1 0.00222 0.00243 -0.00002 0.00310 0.00216
39 8D-1 -0.01146 -0.00752 0.01192 0.02758 -0.00888
40 8D+2 -0.01250 0.00906 -0.00001 0.01281 -0.01948
41 8D-2 0.00543 -0.01583 0.00793 -0.00849 0.02938
42 9D 0 0.41288 0.08773 -0.24423 -0.56744 0.34775
43 9D+1 0.08373 -0.03181 0.06831 0.05286 0.20782
44 9D-1 0.05566 -0.01118 0.08414 0.28164 -0.04195
45 9D+2 0.37266 0.34554 0.02322 0.19757 -0.63786
46 9D-2 0.03030 -0.00202 -0.18765 0.01246 0.44717
47 3 H 1S 0.14498 0.02533 0.05893 -0.22467 -0.13433
48 2S 6.70453 -1.58571 6.46020 1.48439 -0.87016
49 3S 0.63755 0.33936 0.89467 0.00551 0.12162
50 4PX 0.00362 -0.01545 0.00520 0.00404 0.00483
51 4PY 0.01182 0.01070 -0.01711 -0.03202 -0.04394
52 4PZ -0.03109 0.01132 -0.01824 -0.06319 -0.04012
53 5PX -1.03545 0.98805 -1.15025 -0.33963 0.08165
54 5PY -2.54376 0.28401 -0.87008 0.19047 0.55238
55 5PZ -2.27545 0.19103 -2.94426 0.10835 0.58763
56 4 H 1S 0.06828 0.11046 -0.08609 0.13091 0.27440
57 2S -1.78631 5.85274 -6.07174 -0.10968 -1.87142
58 3S -0.56585 0.80497 -0.76829 0.23068 -0.35333
59 4PX -0.01434 0.01849 -0.01501 -0.04078 -0.07474
60 4PY 0.03009 -0.00333 -0.00449 0.02212 0.03917
61 4PZ 0.00032 -0.00692 0.00995 0.01083 -0.00058
62 5PX -0.38020 2.82744 -2.35430 0.47466 0.17835
63 5PY -0.38106 -0.63440 0.75158 -0.16623 -0.42868
64 5PZ -0.22711 1.16465 -1.30575 -0.27448 0.07123
65 5 H 1S -0.14498 -0.02533 0.05893 -0.22467 0.13433
66 2S -6.70453 1.58571 6.46020 1.48439 0.87016
67 3S -0.63755 -0.33936 0.89467 0.00551 -0.12162
68 4PX 0.00362 -0.01545 -0.00520 -0.00404 0.00483
69 4PY 0.01182 0.01070 0.01711 0.03202 -0.04394
70 4PZ 0.03109 -0.01132 -0.01824 -0.06319 0.04012
71 5PX -1.03545 0.98805 1.15025 0.33963 0.08165
72 5PY -2.54376 0.28401 0.87008 -0.19047 0.55238
73 5PZ 2.27545 -0.19103 -2.94426 0.10835 -0.58763
74 6 H 1S -0.06828 -0.11046 -0.08609 0.13091 -0.27440
75 2S 1.78631 -5.85274 -6.07174 -0.10968 1.87142
76 3S 0.56585 -0.80497 -0.76829 0.23068 0.35333
77 4PX -0.01434 0.01849 0.01501 0.04078 -0.07474
78 4PY 0.03009 -0.00333 0.00449 -0.02212 0.03917
79 4PZ -0.00032 0.00692 0.00995 0.01083 0.00058
80 5PX -0.38020 2.82744 2.35430 -0.47466 0.17835
81 5PY -0.38106 -0.63440 -0.75158 0.16623 -0.42868
82 5PZ 0.22711 -1.16465 -1.30575 -0.27448 -0.07123
41 42 43 44 45
V V V V V
Eigenvalues -- 0.81451 0.84948 0.91384 0.94394 0.96036
1 1 N 1S 0.01326 -0.00161 0.10164 0.00333 -0.04707
2 2S -0.03381 0.07109 -0.02761 0.06271 0.02188
3 3S -0.06699 -0.98099 -3.79240 -1.49791 1.56648
4 4S 7.69950 -2.46322 -4.07689 -1.24469 4.05897
5 5PX -0.01743 -0.05538 -0.03353 -0.07137 -0.05034
6 5PY 0.01226 0.03807 0.08417 -0.04737 -0.05786
7 5PZ -0.07940 0.00743 -0.01703 0.02035 -0.04502
8 6PX 0.12309 0.36821 -0.31197 0.46024 -0.40309
9 6PY 1.69308 0.10721 4.52780 0.43268 -2.42537
10 6PZ 0.31657 -0.09564 0.49154 0.52241 -0.34828
11 7PX 0.18472 0.15175 -0.31934 0.09331 0.20809
12 7PY -1.74029 0.07751 2.05322 0.51505 -1.00365
13 7PZ 0.39044 -0.29268 0.95798 -0.08490 0.21341
14 8D 0 0.01037 -0.00508 0.00471 0.02442 -0.00232
15 8D+1 0.00703 -0.01336 0.01543 -0.00435 -0.00957
16 8D-1 0.01337 -0.01099 0.01956 0.01026 -0.00973
17 8D+2 -0.00009 0.00271 0.00501 -0.00590 0.00568
18 8D-2 0.00372 0.00533 -0.00712 0.01272 0.00781
19 9D 0 0.68023 0.20779 1.27372 -0.58356 -0.10387
20 9D+1 0.84758 -0.39207 -0.34487 -0.65428 -0.14252
21 9D-1 0.15661 -0.52393 -0.10890 0.58109 0.13958
22 9D+2 0.40188 -0.65342 1.48459 -0.68003 -1.21290
23 9D-2 0.02502 0.00003 -0.29428 -0.11301 -0.78857
24 2 N 1S -0.01326 -0.00161 -0.10164 0.00333 0.04707
25 2S 0.03381 0.07109 0.02761 0.06271 -0.02188
26 3S 0.06699 -0.98099 3.79240 -1.49791 -1.56648
27 4S -7.69950 -2.46322 4.07689 -1.24469 -4.05897
28 5PX -0.01743 0.05538 -0.03353 0.07137 -0.05034
29 5PY 0.01226 -0.03807 0.08417 0.04737 -0.05786
30 5PZ 0.07940 0.00743 0.01703 0.02035 0.04502
31 6PX 0.12309 -0.36821 -0.31197 -0.46024 -0.40309
32 6PY 1.69308 -0.10721 4.52780 -0.43268 -2.42537
33 6PZ -0.31657 -0.09564 -0.49154 0.52241 0.34828
34 7PX 0.18472 -0.15175 -0.31934 -0.09331 0.20809
35 7PY -1.74029 -0.07751 2.05322 -0.51505 -1.00365
36 7PZ -0.39044 -0.29268 -0.95798 -0.08490 -0.21341
37 8D 0 -0.01037 -0.00508 -0.00471 0.02442 0.00232
38 8D+1 0.00703 0.01336 0.01543 0.00435 -0.00957
39 8D-1 0.01337 0.01099 0.01956 -0.01026 -0.00973
40 8D+2 0.00009 0.00271 -0.00501 -0.00590 -0.00568
41 8D-2 -0.00372 0.00533 0.00712 0.01272 -0.00781
42 9D 0 -0.68023 0.20779 -1.27372 -0.58356 0.10387
43 9D+1 0.84758 0.39207 -0.34487 0.65428 -0.14252
44 9D-1 0.15661 0.52393 -0.10890 -0.58109 0.13958
45 9D+2 -0.40188 -0.65342 -1.48459 -0.68003 1.21290
46 9D-2 -0.02502 0.00003 0.29428 -0.11301 0.78857
47 3 H 1S 0.19174 -0.19875 0.17351 -0.01190 -0.03860
48 2S -4.14320 0.71077 -2.19305 -0.44100 1.57989
49 3S -0.11562 0.21669 -0.50722 0.12885 -0.18686
50 4PX 0.02046 -0.02232 0.02462 -0.01158 -0.02205
51 4PY 0.01503 -0.03553 0.02245 0.02388 -0.00858
52 4PZ 0.07209 -0.03478 0.06254 0.00174 -0.00903
53 5PX 0.00666 0.58249 0.57348 0.66880 0.07827
54 5PY 1.04132 0.33905 0.58933 -0.74110 -0.52132
55 5PZ 0.73238 0.33176 0.09296 0.65803 -0.99568
56 4 H 1S 0.06793 -0.16126 0.13071 -0.17042 -0.11428
57 2S -0.92768 3.20471 -1.08881 3.18221 0.10327
58 3S 0.16672 0.16123 -0.34097 0.01840 0.23867
59 4PX -0.01040 0.06179 -0.03359 0.05484 0.04510
60 4PY -0.02084 -0.01065 -0.00516 -0.05717 0.02167
61 4PZ -0.02232 0.01552 -0.02455 0.00469 0.01706
62 5PX -0.30037 0.31798 -0.21649 0.93492 -0.26311
63 5PY 0.26215 -0.98571 -0.06756 -0.70056 -0.90383
64 5PZ 0.66838 0.42845 -0.23131 -0.07780 -0.04563
65 5 H 1S -0.19174 -0.19875 -0.17351 -0.01190 0.03860
66 2S 4.14320 0.71077 2.19305 -0.44100 -1.57989
67 3S 0.11562 0.21669 0.50722 0.12885 0.18686
68 4PX 0.02046 0.02232 0.02462 0.01158 -0.02205
69 4PY 0.01503 0.03553 0.02245 -0.02388 -0.00858
70 4PZ -0.07209 -0.03478 -0.06254 0.00174 0.00903
71 5PX 0.00666 -0.58249 0.57348 -0.66880 0.07827
72 5PY 1.04132 -0.33905 0.58933 0.74110 -0.52132
73 5PZ -0.73238 0.33176 -0.09296 0.65803 0.99568
74 6 H 1S -0.06793 -0.16126 -0.13071 -0.17042 0.11428
75 2S 0.92768 3.20471 1.08881 3.18221 -0.10327
76 3S -0.16672 0.16123 0.34097 0.01840 -0.23867
77 4PX -0.01040 -0.06179 -0.03359 -0.05484 0.04510
78 4PY -0.02084 0.01065 -0.00516 0.05717 0.02167
79 4PZ 0.02232 0.01552 0.02455 0.00469 -0.01706
80 5PX -0.30037 -0.31798 -0.21649 -0.93492 -0.26311
81 5PY 0.26215 0.98571 -0.06756 0.70056 -0.90383
82 5PZ -0.66838 0.42845 0.23131 -0.07780 0.04563
46 47 48 49 50
V V V V V
Eigenvalues -- 0.96195 1.08302 1.11727 1.20745 1.25358
1 1 N 1S -0.00021 0.01675 -0.00613 -0.00081 -0.00694
2 2S -0.02347 -0.10866 0.01244 0.05313 0.23129
3 3S 0.90425 0.07711 -0.12886 -0.19156 -1.35550
4 4S -0.79732 -0.78963 5.42129 -0.64683 -2.06555
5 5PX -0.07774 -0.18182 0.09565 -0.40854 -0.10773
6 5PY 0.09983 -0.16687 0.15753 0.07148 0.28495
7 5PZ 0.06021 0.07208 -0.23298 -0.20858 0.24732
8 6PX -0.42175 -0.44254 0.28305 1.68729 -0.13437
9 6PY -0.46245 0.09990 -0.03656 -0.17378 -0.59022
10 6PZ 0.00909 0.24467 -0.40027 0.53776 -0.44552
11 7PX 0.10104 0.55910 -0.14724 0.78730 0.99862
12 7PY -0.30268 -0.17956 -0.58911 -0.14001 -0.19564
13 7PZ 0.14778 0.14464 0.96903 0.09900 -0.41818
14 8D 0 -0.01207 0.01606 -0.00442 0.09270 -0.04536
15 8D+1 0.00332 0.02114 -0.00566 -0.02138 -0.06895
16 8D-1 -0.01315 0.03476 -0.04020 0.05679 -0.07955
17 8D+2 -0.01892 0.00780 -0.03115 -0.08080 -0.00431
18 8D-2 -0.00756 -0.04408 0.01286 0.06056 -0.00059
19 9D 0 0.32339 -0.11541 -0.15853 -0.18523 0.07334
20 9D+1 -0.91071 0.07917 -0.20771 0.32461 0.75333
21 9D-1 0.09706 -0.03598 2.08513 -0.26880 0.27346
22 9D+2 0.79377 -0.03188 0.23270 0.28556 0.04559
23 9D-2 0.27732 2.01020 0.04550 -0.52524 0.89305
24 2 N 1S -0.00021 0.01675 0.00613 -0.00081 -0.00694
25 2S -0.02347 -0.10866 -0.01244 0.05313 0.23129
26 3S 0.90425 0.07711 0.12886 -0.19156 -1.35550
27 4S -0.79732 -0.78963 -5.42129 -0.64683 -2.06555
28 5PX 0.07774 0.18182 0.09565 0.40854 0.10773
29 5PY -0.09983 0.16687 0.15753 -0.07148 -0.28495
30 5PZ 0.06021 0.07208 0.23298 -0.20858 0.24732
31 6PX 0.42175 0.44254 0.28305 -1.68729 0.13437
32 6PY 0.46245 -0.09990 -0.03656 0.17378 0.59022
33 6PZ 0.00909 0.24467 0.40027 0.53776 -0.44552
34 7PX -0.10104 -0.55910 -0.14724 -0.78730 -0.99862
35 7PY 0.30268 0.17956 -0.58911 0.14001 0.19564
36 7PZ 0.14778 0.14464 -0.96903 0.09900 -0.41818
37 8D 0 -0.01207 0.01606 0.00442 0.09270 -0.04536
38 8D+1 -0.00332 -0.02114 -0.00566 0.02138 0.06895
39 8D-1 0.01315 -0.03476 -0.04020 -0.05679 0.07955
40 8D+2 -0.01892 0.00780 0.03115 -0.08080 -0.00431
41 8D-2 -0.00756 -0.04408 -0.01286 0.06056 -0.00059
42 9D 0 0.32339 -0.11541 0.15853 -0.18523 0.07334
43 9D+1 0.91071 -0.07917 -0.20771 -0.32461 -0.75333
44 9D-1 -0.09706 0.03598 2.08513 0.26880 -0.27346
45 9D+2 0.79377 -0.03188 -0.23270 0.28556 0.04559
46 9D-2 0.27732 2.01020 -0.04550 -0.52524 0.89305
47 3 H 1S -0.13071 0.29288 -0.02203 0.18610 -0.53554
48 2S 0.98412 -2.34207 -3.46443 -1.59787 1.58605
49 3S -0.06162 -0.10049 -0.45598 -0.00737 0.21013
50 4PX -0.01995 0.00903 0.00731 -0.01548 -0.06621
51 4PY -0.01487 0.03740 0.00263 0.07869 -0.07444
52 4PZ -0.03715 0.08584 0.01466 0.15367 -0.28098
53 5PX 0.20461 0.02929 0.67156 -0.22620 -0.43655
54 5PY 0.16077 0.07692 -0.35330 0.39502 -0.23067
55 5PZ -0.35820 1.17133 0.85547 0.73502 -0.03654
56 4 H 1S -0.09261 0.13587 -0.08157 -0.37679 -0.31116
57 2S -0.57090 2.96170 1.62695 2.56684 2.07725
58 3S 0.23240 0.31335 -0.16982 0.12073 0.14605
59 4PX 0.03301 -0.02077 0.03522 0.29381 0.13465
60 4PY 0.00562 0.03886 0.00964 -0.16014 -0.01146
61 4PZ 0.01390 -0.00354 0.00407 0.02541 0.06213
62 5PX -0.21853 0.96185 1.29952 0.72449 0.28943
63 5PY 0.91285 0.14039 -0.13975 -0.06044 0.34489
64 5PZ -0.64807 0.61145 -0.04880 0.24882 0.45722
65 5 H 1S -0.13071 0.29288 0.02203 0.18610 -0.53554
66 2S 0.98412 -2.34207 3.46443 -1.59787 1.58605
67 3S -0.06162 -0.10049 0.45598 -0.00737 0.21013
68 4PX 0.01995 -0.00903 0.00731 0.01548 0.06621
69 4PY 0.01487 -0.03740 0.00263 -0.07869 0.07444
70 4PZ -0.03715 0.08584 -0.01466 0.15367 -0.28098
71 5PX -0.20461 -0.02929 0.67156 0.22620 0.43655
72 5PY -0.16077 -0.07692 -0.35330 -0.39502 0.23067
73 5PZ -0.35820 1.17133 -0.85547 0.73502 -0.03654
74 6 H 1S -0.09261 0.13587 0.08157 -0.37679 -0.31116
75 2S -0.57090 2.96170 -1.62695 2.56684 2.07725
76 3S 0.23240 0.31335 0.16982 0.12073 0.14605
77 4PX -0.03301 0.02077 0.03522 -0.29381 -0.13465
78 4PY -0.00562 -0.03886 0.00964 0.16014 0.01146
79 4PZ 0.01390 -0.00354 -0.00407 0.02541 0.06213
80 5PX 0.21853 -0.96185 1.29952 -0.72449 -0.28943
81 5PY -0.91285 -0.14039 -0.13975 0.06044 -0.34489
82 5PZ -0.64807 0.61145 0.04880 0.24882 0.45722
51 52 53 54 55
V V V V V
Eigenvalues -- 1.26603 1.43456 1.46407 1.46807 1.79689
1 1 N 1S -0.01431 -0.03331 0.01660 0.02210 0.00116
2 2S -0.20183 -0.01106 -0.15912 0.06918 -0.21588
3 3S 2.55524 1.50191 0.05254 -1.50022 -1.36314
4 4S 7.89023 4.27256 -1.02549 -3.85255 -0.24039
5 5PX 0.13348 0.07907 -0.33370 -0.60639 0.06356
6 5PY -0.35234 0.43799 -0.22941 -0.21206 0.47786
7 5PZ -0.27208 -0.43928 0.55922 -0.08399 0.15179
8 6PX -0.30307 0.09481 1.31175 2.11488 -0.02397
9 6PY -0.13033 -2.91235 0.34798 2.03729 -0.97482
10 6PZ 0.89094 2.33520 -1.62442 1.09971 -1.15281
11 7PX -0.26310 0.20800 -0.34767 1.06321 -0.31391
12 7PY -1.35096 -1.86868 0.36351 1.17845 -0.56639
13 7PZ 1.00551 -0.14295 -0.53624 0.94825 -0.32277
14 8D 0 0.06830 0.04186 -0.01482 0.08940 0.16059
15 8D+1 0.06538 0.00663 0.01464 -0.01270 0.05162
16 8D-1 0.05329 0.05053 -0.01629 0.04169 0.08573
17 8D+2 0.08955 -0.08681 -0.02100 -0.04418 0.18899
18 8D-2 -0.04502 0.01924 0.00070 0.05165 0.02230
19 9D 0 -0.55151 -0.33209 -0.05633 -0.16278 -0.72526
20 9D+1 -0.34409 -0.00975 0.01846 0.10562 -0.44018
21 9D-1 -0.02234 -1.61084 -0.13028 0.14726 -0.31639
22 9D+2 -0.69962 -0.04178 -0.13279 0.64353 -0.79332
23 9D-2 0.00276 -0.12666 -1.16907 -0.10656 -0.53943
24 2 N 1S 0.01431 0.03331 0.01660 -0.02210 0.00116
25 2S 0.20183 0.01106 -0.15912 -0.06918 -0.21588
26 3S -2.55524 -1.50191 0.05254 1.50022 -1.36314
27 4S -7.89023 -4.27256 -1.02549 3.85255 -0.24039
28 5PX 0.13348 0.07907 0.33370 -0.60639 -0.06356
29 5PY -0.35234 0.43799 0.22941 -0.21206 -0.47786
30 5PZ 0.27208 0.43928 0.55922 0.08399 0.15179
31 6PX -0.30307 0.09481 -1.31175 2.11488 0.02397
32 6PY -0.13033 -2.91235 -0.34798 2.03729 0.97482
33 6PZ -0.89094 -2.33520 -1.62442 -1.09971 -1.15281
34 7PX -0.26310 0.20800 0.34767 1.06321 0.31391
35 7PY -1.35096 -1.86868 -0.36351 1.17845 0.56639
36 7PZ -1.00551 0.14295 -0.53624 -0.94825 -0.32277
37 8D 0 -0.06830 -0.04186 -0.01482 -0.08940 0.16059
38 8D+1 0.06538 0.00663 -0.01464 -0.01270 -0.05162
39 8D-1 0.05329 0.05053 0.01629 0.04169 -0.08573
40 8D+2 -0.08955 0.08681 -0.02100 0.04418 0.18899
41 8D-2 0.04502 -0.01924 0.00070 -0.05165 0.02230
42 9D 0 0.55151 0.33209 -0.05633 0.16278 -0.72526
43 9D+1 -0.34409 -0.00975 -0.01846 0.10562 0.44018
44 9D-1 -0.02234 -1.61084 0.13028 0.14726 0.31639
45 9D+2 0.69962 0.04178 -0.13279 -0.64353 -0.79332
46 9D-2 -0.00276 0.12666 -1.16907 0.10656 -0.53943
47 3 H 1S 0.44472 0.11947 0.18273 0.04700 0.77129
48 2S -2.52799 -0.51018 2.94968 -4.61808 2.07056
49 3S -0.18308 0.26159 0.38237 -0.91059 0.25356
50 4PX 0.09388 0.04262 0.00265 0.01718 -0.06124
51 4PY 0.07210 0.09250 -0.04239 0.06340 -0.23263
52 4PZ 0.26704 0.14668 -0.05953 0.15575 0.05291
53 5PX 0.21938 0.12576 -0.37395 0.17362 0.04854
54 5PY -0.22775 1.07146 -0.49796 0.78522 -0.06607
55 5PZ 0.51528 -0.29644 -0.67531 1.69857 -0.64124
56 4 H 1S 0.42584 -0.13851 0.25169 -0.19763 0.23054
57 2S -1.67514 1.27023 -1.78974 4.76830 -1.30481
58 3S -0.15305 0.34651 -0.19767 0.78947 -0.18489
59 4PX -0.18357 0.15324 0.01918 0.29398 -0.10189
60 4PY 0.00587 0.04561 0.02583 -0.03807 -0.35808
61 4PZ -0.08735 0.00133 -0.00617 0.07117 -0.11938
62 5PX -0.22026 0.55980 -1.13463 1.27740 -0.46511
63 5PY -0.05891 -0.02998 -0.24910 -0.78275 0.36023
64 5PZ -0.44550 0.00262 0.07269 0.34568 -0.05373
65 5 H 1S -0.44472 -0.11947 0.18273 -0.04700 0.77129
66 2S 2.52799 0.51018 2.94968 4.61808 2.07056
67 3S 0.18308 -0.26159 0.38237 0.91059 0.25356
68 4PX 0.09388 0.04262 -0.00265 0.01718 0.06124
69 4PY 0.07210 0.09250 0.04239 0.06340 0.23263
70 4PZ -0.26704 -0.14668 -0.05953 -0.15575 0.05291
71 5PX 0.21938 0.12576 0.37395 0.17362 -0.04854
72 5PY -0.22775 1.07146 0.49796 0.78522 0.06607
73 5PZ -0.51528 0.29644 -0.67531 -1.69857 -0.64124
74 6 H 1S -0.42584 0.13851 0.25169 0.19763 0.23054
75 2S 1.67514 -1.27023 -1.78974 -4.76830 -1.30481
76 3S 0.15305 -0.34651 -0.19767 -0.78947 -0.18489
77 4PX -0.18357 0.15324 -0.01918 0.29398 0.10189
78 4PY 0.00587 0.04561 -0.02583 -0.03807 0.35808
79 4PZ 0.08735 -0.00133 -0.00617 -0.07117 -0.11938
80 5PX -0.22026 0.55980 1.13463 1.27740 0.46511
81 5PY -0.05891 -0.02998 0.24910 -0.78275 -0.36023
82 5PZ 0.44550 -0.00262 0.07269 -0.34568 -0.05373
56 57 58 59 60
V V V V V
Eigenvalues -- 1.81551 1.83197 1.97316 2.05390 2.08077
1 1 N 1S 0.02993 -0.00464 0.00418 0.00043 0.01485
2 2S 0.14074 -0.27907 -0.05734 -0.19764 0.37411
3 3S -3.93582 -0.27292 -0.31175 0.45000 -0.75500
4 4S 1.57681 0.03147 0.62421 2.73608 -0.29375
5 5PX 0.30998 -0.23425 0.01562 -0.04115 0.08264
6 5PY -0.42822 0.19765 -0.03299 0.06310 -0.09844
7 5PZ -0.19551 -0.19243 -0.10993 -0.07336 0.07493
8 6PX -1.58039 1.71057 -0.03774 0.63452 -0.99916
9 6PY 7.97477 -0.14641 1.45168 1.02356 -0.15946
10 6PZ 1.25018 1.42590 0.59493 0.48257 -1.61473
11 7PX -0.47161 0.73140 0.31621 -0.04859 -0.13870
12 7PY 0.67119 0.07954 0.01751 -0.85867 -0.23932
13 7PZ 0.13780 0.56011 0.63832 0.00610 -0.09921
14 8D 0 0.05332 -0.04678 -0.13691 0.00004 0.02807
15 8D+1 -0.06916 0.03524 -0.05071 -0.11447 -0.03781
16 8D-1 -0.00165 -0.08948 -0.01432 0.00426 0.28936
17 8D+2 -0.05121 0.15321 0.08148 0.04003 -0.04545
18 8D-2 0.09144 -0.01562 0.01077 -0.09911 0.04084
19 9D 0 0.97915 0.23135 0.94642 0.15549 -0.11662
20 9D+1 0.51766 -0.23155 0.24034 0.50391 0.16084
21 9D-1 -0.33510 0.43314 -0.12371 0.07432 -0.71664
22 9D+2 2.50119 -0.87668 -0.09096 0.17693 0.40889
23 9D-2 -0.33212 0.12851 0.00384 0.16025 -0.60246
24 2 N 1S -0.02993 -0.00464 -0.00418 -0.00043 0.01485
25 2S -0.14074 -0.27907 0.05734 0.19764 0.37411
26 3S 3.93582 -0.27292 0.31175 -0.45000 -0.75500
27 4S -1.57681 0.03147 -0.62421 -2.73608 -0.29375
28 5PX 0.30998 0.23425 0.01562 -0.04115 -0.08264
29 5PY -0.42822 -0.19765 -0.03299 0.06310 0.09844
30 5PZ 0.19551 -0.19243 0.10993 0.07336 0.07493
31 6PX -1.58039 -1.71057 -0.03774 0.63452 0.99916
32 6PY 7.97477 0.14641 1.45168 1.02356 0.15946
33 6PZ -1.25018 1.42590 -0.59493 -0.48257 -1.61473
34 7PX -0.47161 -0.73140 0.31621 -0.04859 0.13870
35 7PY 0.67119 -0.07954 0.01751 -0.85867 0.23932
36 7PZ -0.13780 0.56011 -0.63832 -0.00610 -0.09921
37 8D 0 -0.05332 -0.04678 0.13691 -0.00004 0.02807
38 8D+1 -0.06916 -0.03524 -0.05071 -0.11447 0.03781
39 8D-1 -0.00165 0.08948 -0.01432 0.00426 -0.28936
40 8D+2 0.05121 0.15321 -0.08148 -0.04003 -0.04545
41 8D-2 -0.09144 -0.01562 -0.01077 0.09911 0.04084
42 9D 0 -0.97915 0.23135 -0.94642 -0.15549 -0.11662
43 9D+1 0.51766 0.23155 0.24034 0.50391 -0.16084
44 9D-1 -0.33510 -0.43314 -0.12371 0.07432 0.71664
45 9D+2 -2.50119 -0.87668 0.09096 -0.17693 0.40889
46 9D-2 0.33212 0.12851 -0.00384 -0.16025 -0.60246
47 3 H 1S -0.51939 -0.45039 -0.47245 -0.22296 0.61493
48 2S -3.18711 -2.67530 -0.56928 -2.62882 3.35449
49 3S -0.33205 -0.43713 -0.35754 0.17730 0.06080
50 4PX -0.14490 0.40166 0.36843 -0.67251 0.34765
51 4PY 0.09044 -0.19836 0.01094 -0.12638 0.05006
52 4PZ -0.00721 0.09041 -0.05106 0.25585 -0.22907
53 5PX 0.28565 0.04331 -0.46923 0.40027 -0.75119
54 5PY 0.80691 0.28582 0.16527 0.69756 -0.07878
55 5PZ 0.96497 0.86401 -0.09127 0.80719 -1.32851
56 4 H 1S -1.03768 0.81799 0.21395 0.05558 -0.53191
57 2S -3.91064 2.80517 -1.07062 0.49437 -2.76794
58 3S -0.51071 0.41350 0.21416 -0.01157 0.03347
59 4PX 0.06718 0.00219 -0.17444 -0.18164 -0.14336
60 4PY 0.14033 0.04403 -0.18402 -0.40625 -0.10232
61 4PZ 0.07572 0.26717 0.67573 0.18746 0.56570
62 5PX -1.20722 0.77561 -0.68743 0.26587 -0.93770
63 5PY 0.27614 -0.41909 0.19640 0.27963 0.15559
64 5PZ -0.16733 -0.04088 -0.48471 0.41626 -0.66509
65 5 H 1S 0.51939 -0.45039 0.47245 0.22296 0.61493
66 2S 3.18711 -2.67530 0.56928 2.62882 3.35449
67 3S 0.33205 -0.43713 0.35754 -0.17730 0.06080
68 4PX -0.14490 -0.40166 0.36843 -0.67251 -0.34765
69 4PY 0.09044 0.19836 0.01094 -0.12638 -0.05006
70 4PZ 0.00721 0.09041 0.05106 -0.25585 -0.22907
71 5PX 0.28565 -0.04331 -0.46923 0.40027 0.75119
72 5PY 0.80691 -0.28582 0.16527 0.69756 0.07878
73 5PZ -0.96497 0.86401 0.09127 -0.80719 -1.32851
74 6 H 1S 1.03768 0.81799 -0.21395 -0.05558 -0.53191
75 2S 3.91064 2.80517 1.07062 -0.49437 -2.76794
76 3S 0.51071 0.41350 -0.21416 0.01157 0.03347
77 4PX 0.06718 -0.00219 -0.17444 -0.18164 0.14336
78 4PY 0.14033 -0.04403 -0.18402 -0.40625 0.10232
79 4PZ -0.07572 0.26717 -0.67573 -0.18746 0.56570
80 5PX -1.20722 -0.77561 -0.68743 0.26587 0.93770
81 5PY 0.27614 0.41909 0.19640 0.27963 -0.15559
82 5PZ 0.16733 -0.04088 0.48471 -0.41626 -0.66509
61 62 63 64 65
V V V V V
Eigenvalues -- 2.14893 2.18717 2.19918 2.24357 2.31434
1 1 N 1S 0.00332 0.04216 -0.01839 -0.04987 0.00010
2 2S 0.26660 1.05287 -0.25682 -0.99810 0.48500
3 3S -0.69203 -3.35067 1.66914 3.23604 -0.32061
4 4S -2.34030 -1.75981 1.62626 1.59703 0.04301
5 5PX 0.03621 -0.02556 -0.12802 -0.04207 0.17395
6 5PY 0.04672 -0.11249 0.06377 0.13250 -0.16398
7 5PZ 0.01611 -0.08252 -0.00421 -0.01125 0.27959
8 6PX -0.54036 0.04233 -1.12792 -0.81272 0.62631
9 6PY -1.02237 -0.18416 -1.20142 0.20556 0.50631
10 6PZ 0.82006 0.19439 -1.47814 -0.00603 -0.33772
11 7PX -0.07618 0.12333 -0.30501 -0.10343 0.12352
12 7PY 0.37247 -0.13915 -0.41119 -0.03380 0.01853
13 7PZ -0.30375 -0.04830 -0.53201 0.03947 0.01110
14 8D 0 -0.04871 0.07488 0.21231 0.11799 -0.14761
15 8D+1 0.01057 0.02297 -0.01255 -0.22369 -0.17562
16 8D-1 0.16771 0.12252 0.04608 0.13198 -0.18293
17 8D+2 0.01184 -0.06395 -0.09785 -0.01283 0.11344
18 8D-2 0.04567 -0.08420 0.39918 -0.08059 0.04666
19 9D 0 -0.02345 -0.23415 -1.27262 -0.22253 0.27325
20 9D+1 -0.01151 -0.11836 -0.06891 1.22241 0.71990
21 9D-1 -1.90461 0.17651 -0.12304 -0.06919 0.14424
22 9D+2 0.03262 -0.01130 0.02780 0.26084 0.00312
23 9D-2 -0.48044 1.06651 -0.87486 0.68664 -0.48258
24 2 N 1S -0.00332 0.04216 0.01839 -0.04987 0.00010
25 2S -0.26660 1.05287 0.25682 -0.99810 0.48500
26 3S 0.69203 -3.35067 -1.66914 3.23604 -0.32061
27 4S 2.34030 -1.75981 -1.62626 1.59703 0.04301
28 5PX 0.03621 0.02556 -0.12802 0.04207 -0.17395
29 5PY 0.04672 0.11249 0.06377 -0.13250 0.16398
30 5PZ -0.01611 -0.08252 0.00421 -0.01125 0.27959
31 6PX -0.54036 -0.04233 -1.12792 0.81272 -0.62631
32 6PY -1.02237 0.18416 -1.20142 -0.20556 -0.50631
33 6PZ -0.82006 0.19439 1.47814 -0.00603 -0.33772
34 7PX -0.07618 -0.12333 -0.30501 0.10343 -0.12352
35 7PY 0.37247 0.13915 -0.41119 0.03380 -0.01853
36 7PZ 0.30375 -0.04830 0.53201 0.03947 0.01110
37 8D 0 0.04871 0.07488 -0.21231 0.11799 -0.14761
38 8D+1 0.01057 -0.02297 -0.01255 0.22369 0.17562
39 8D-1 0.16771 -0.12252 0.04608 -0.13198 0.18293
40 8D+2 -0.01184 -0.06395 0.09785 -0.01283 0.11344
41 8D-2 -0.04567 -0.08420 -0.39918 -0.08059 0.04666
42 9D 0 0.02345 -0.23415 1.27262 -0.22253 0.27325
43 9D+1 -0.01151 0.11836 -0.06891 -1.22241 -0.71990
44 9D-1 -1.90461 -0.17651 -0.12304 0.06919 -0.14424
45 9D+2 -0.03262 -0.01130 -0.02780 0.26084 0.00312
46 9D-2 0.48044 1.06651 0.87486 0.68664 -0.48258
47 3 H 1S 0.31018 0.19725 0.91507 -0.26479 -0.25174
48 2S 2.60726 0.06871 1.69961 -1.56198 0.49326
49 3S 0.16684 0.08179 0.16960 -0.15839 0.10363
50 4PX -0.03040 -0.13871 0.09349 -0.41308 -0.25345
51 4PY 0.83869 -0.63263 -0.26925 -0.15236 0.00998
52 4PZ -0.27366 0.13086 -0.08933 0.22517 0.48888
53 5PX -0.19863 0.16206 -0.19864 -0.31033 -0.24210
54 5PY -0.23186 0.06883 -0.03739 0.31403 -0.24686
55 5PZ -0.88759 0.19774 -0.28788 0.62636 -0.51224
56 4 H 1S -0.16753 0.24443 -0.80065 -0.57596 0.05460
57 2S -0.56129 3.60564 -1.58872 -1.80979 -0.49310
58 3S -0.03064 0.29225 -0.13872 -0.15331 -0.07650
59 4PX -0.07187 0.15701 -0.35440 -0.16688 0.01714
60 4PY -0.36474 0.35766 -0.14605 0.36984 -0.44163
61 4PZ -0.05008 -0.02066 0.09450 0.40127 0.36128
62 5PX -0.29850 1.41123 -0.22831 -0.49948 -0.29929
63 5PY -0.06007 -0.50289 -0.38456 0.29324 0.04222
64 5PZ 0.02443 0.31437 -0.21508 0.18222 0.04128
65 5 H 1S -0.31018 0.19725 -0.91507 -0.26479 -0.25174
66 2S -2.60726 0.06871 -1.69961 -1.56198 0.49326
67 3S -0.16684 0.08179 -0.16960 -0.15839 0.10363
68 4PX -0.03040 0.13871 0.09349 0.41308 0.25345
69 4PY 0.83869 0.63263 -0.26925 0.15236 -0.00998
70 4PZ 0.27366 0.13086 0.08933 0.22517 0.48888
71 5PX -0.19863 -0.16206 -0.19864 0.31033 0.24210
72 5PY -0.23186 -0.06883 -0.03739 -0.31403 0.24686
73 5PZ 0.88759 0.19774 0.28788 0.62636 -0.51224
74 6 H 1S 0.16753 0.24443 0.80065 -0.57596 0.05460
75 2S 0.56129 3.60564 1.58872 -1.80979 -0.49310
76 3S 0.03064 0.29225 0.13872 -0.15331 -0.07650
77 4PX -0.07187 -0.15701 -0.35440 0.16688 -0.01714
78 4PY -0.36474 -0.35766 -0.14605 -0.36984 0.44163
79 4PZ 0.05008 -0.02066 -0.09450 0.40127 0.36128
80 5PX -0.29850 -1.41123 -0.22831 0.49948 0.29929
81 5PY -0.06007 0.50289 -0.38456 -0.29324 -0.04222
82 5PZ -0.02443 0.31437 0.21508 0.18222 0.04128
66 67 68 69 70
V V V V V
Eigenvalues -- 2.33976 2.40754 2.44088 2.45208 2.50214
1 1 N 1S -0.00274 -0.04256 0.01261 0.01969 -0.03254
2 2S -0.59450 -0.61970 0.45871 0.05339 0.13614
3 3S 0.11410 2.82526 -0.77509 -1.26265 1.15099
4 4S 1.81952 0.89941 -0.08115 -1.05677 3.78567
5 5PX 0.10279 0.03643 -0.53179 -0.01257 0.02887
6 5PY -0.13690 -0.58805 0.00702 -0.09434 0.12319
7 5PZ -0.15999 -0.21566 -0.27233 -0.13082 0.33071
8 6PX -0.43092 -0.06576 1.96838 1.59915 0.05043
9 6PY 3.03712 1.39879 0.12460 -0.31065 -0.41822
10 6PZ 1.32131 0.63717 0.32752 0.37053 0.25752
11 7PX 0.02615 -0.12617 0.02421 0.40114 0.07557
12 7PY 0.05801 0.30709 0.03214 -0.02608 -0.68165
13 7PZ 0.48930 -0.01532 0.08616 -0.01467 0.45748
14 8D 0 -0.14284 0.17055 -0.02369 -0.25768 -0.21313
15 8D+1 0.17942 0.04705 -0.12533 -0.01083 -0.25442
16 8D-1 -0.08061 -0.07625 -0.03198 0.47698 -0.11053
17 8D+2 0.05096 0.18210 -0.08571 0.30456 0.09551
18 8D-2 0.13830 0.10062 0.13014 -0.08177 0.44715
19 9D 0 0.59179 0.14056 0.28308 0.44877 0.08361
20 9D+1 -0.37392 0.07553 0.31587 0.25415 0.14618
21 9D-1 0.31713 0.36663 -0.01525 -0.46037 0.31017
22 9D+2 0.40961 0.22171 -0.17807 -0.52942 -0.25508
23 9D-2 -0.54140 -0.51170 -0.95672 0.05690 -0.41763
24 2 N 1S 0.00274 -0.04256 0.01261 0.01969 0.03254
25 2S 0.59450 -0.61970 0.45871 0.05339 -0.13614
26 3S -0.11410 2.82526 -0.77509 -1.26265 -1.15099
27 4S -1.81952 0.89941 -0.08115 -1.05677 -3.78567
28 5PX 0.10279 -0.03643 0.53179 0.01257 0.02887
29 5PY -0.13690 0.58805 -0.00702 0.09434 0.12319
30 5PZ 0.15999 -0.21566 -0.27233 -0.13082 -0.33071
31 6PX -0.43092 0.06576 -1.96838 -1.59915 0.05043
32 6PY 3.03712 -1.39879 -0.12460 0.31065 -0.41822
33 6PZ -1.32131 0.63717 0.32752 0.37053 -0.25752
34 7PX 0.02615 0.12617 -0.02421 -0.40114 0.07557
35 7PY 0.05801 -0.30709 -0.03214 0.02608 -0.68165
36 7PZ -0.48930 -0.01532 0.08616 -0.01467 -0.45748
37 8D 0 0.14284 0.17055 -0.02369 -0.25768 0.21313
38 8D+1 0.17942 -0.04705 0.12533 0.01083 -0.25442
39 8D-1 -0.08061 0.07625 0.03198 -0.47698 -0.11053
40 8D+2 -0.05096 0.18210 -0.08571 0.30456 -0.09551
41 8D-2 -0.13830 0.10062 0.13014 -0.08177 -0.44715
42 9D 0 -0.59179 0.14056 0.28308 0.44877 -0.08361
43 9D+1 -0.37392 -0.07553 -0.31587 -0.25415 0.14618
44 9D-1 0.31713 -0.36663 0.01525 0.46037 0.31017
45 9D+2 -0.40961 0.22171 -0.17807 -0.52942 0.25508
46 9D-2 0.54140 -0.51170 -0.95672 0.05690 0.41763
47 3 H 1S -0.59762 -0.51431 -0.20371 -0.15716 -0.29228
48 2S -2.68135 -1.22585 -0.41853 -0.75476 -1.53684
49 3S -0.38241 -0.08612 -0.11230 0.02652 -0.16383
50 4PX 0.25012 0.00210 -0.27595 -0.41503 0.12450
51 4PY -0.23978 -0.39831 0.01884 0.20111 0.18202
52 4PZ -0.08171 -0.26727 -0.23534 -0.20658 0.63142
53 5PX 0.47216 0.24198 0.02449 0.19359 0.18297
54 5PY 0.45762 0.02928 0.08200 0.31703 0.09082
55 5PZ 0.73175 0.65991 0.10023 0.43993 -0.01367
56 4 H 1S -0.21477 -0.39389 0.41884 0.70747 -0.06020
57 2S -0.72477 -0.94512 0.71525 2.70439 0.20691
58 3S -0.05921 -0.16644 0.16793 0.13478 0.09012
59 4PX 0.17152 0.04860 -0.69302 0.26339 -0.01567
60 4PY -0.61278 -0.34622 -0.24655 -0.04324 0.05444
61 4PZ -0.40524 -0.04956 0.01119 0.08416 -0.21767
62 5PX -0.40334 -0.44786 0.44316 0.50893 0.15733
63 5PY -0.03063 -0.07664 -0.24777 -0.43051 -0.38496
64 5PZ -0.21238 -0.05151 0.19169 0.51946 0.19373
65 5 H 1S 0.59762 -0.51431 -0.20371 -0.15716 0.29228
66 2S 2.68135 -1.22585 -0.41853 -0.75476 1.53684
67 3S 0.38241 -0.08612 -0.11230 0.02652 0.16383
68 4PX 0.25012 -0.00210 0.27595 0.41503 0.12450
69 4PY -0.23978 0.39831 -0.01884 -0.20111 0.18202
70 4PZ 0.08171 -0.26727 -0.23534 -0.20658 -0.63142
71 5PX 0.47216 -0.24198 -0.02449 -0.19359 0.18297
72 5PY 0.45762 -0.02928 -0.08200 -0.31703 0.09082
73 5PZ -0.73175 0.65991 0.10023 0.43993 0.01367
74 6 H 1S 0.21477 -0.39389 0.41884 0.70747 0.06020
75 2S 0.72477 -0.94512 0.71525 2.70439 -0.20691
76 3S 0.05921 -0.16644 0.16793 0.13478 -0.09012
77 4PX 0.17152 -0.04860 0.69302 -0.26339 -0.01567
78 4PY -0.61278 0.34622 0.24655 0.04324 0.05444
79 4PZ 0.40524 -0.04956 0.01119 0.08416 0.21767
80 5PX -0.40334 0.44786 -0.44316 -0.50893 0.15733
81 5PY -0.03063 0.07664 0.24777 0.43051 -0.38496
82 5PZ 0.21238 -0.05151 0.19169 0.51946 -0.19373
71 72 73 74 75
V V V V V
Eigenvalues -- 2.53020 2.62156 2.68657 2.80245 2.82217
1 1 N 1S 0.00040 -0.01140 -0.03679 -0.03513 -0.03982
2 2S -0.21297 -0.45744 -0.11138 0.00026 -1.08928
3 3S 0.64152 2.33886 1.09831 1.37166 4.28545
4 4S -0.94467 0.84489 3.10978 1.06326 1.14627
5 5PX 0.46697 0.05087 -0.13460 -0.08734 0.08720
6 5PY 0.01823 0.04701 0.01787 0.01206 0.02023
7 5PZ 0.48204 0.01392 0.03877 0.13075 -0.09934
8 6PX -1.09453 -0.21323 -0.64155 -0.67738 0.25520
9 6PY -0.70499 0.53686 1.23436 0.44027 -3.99563
10 6PZ -1.95045 0.33458 0.45598 0.41022 -0.05121
11 7PX -0.18014 -0.17189 -0.22974 -0.24584 0.28677
12 7PY 0.15148 -0.07287 -0.51858 0.07709 -0.72441
13 7PZ -0.41069 0.17384 0.02661 0.05974 -0.47810
14 8D 0 0.19020 -0.47958 0.17829 -0.07544 0.07810
15 8D+1 0.06214 0.18606 -0.44464 -0.51535 -0.58912
16 8D-1 0.04477 0.28453 -0.12483 0.30255 0.17835
17 8D+2 -0.06642 -0.39575 -0.22190 0.28137 0.34918
18 8D-2 -0.14211 0.10652 -0.47465 0.21407 0.09661
19 9D 0 -1.16741 0.43492 -0.02414 0.03841 -0.54275
20 9D+1 -0.06626 -0.20541 0.20097 -0.07790 0.34247
21 9D-1 0.07797 -0.00409 0.19208 0.01115 -0.56202
22 9D+2 0.26439 0.48988 0.43452 -0.02053 -1.19840
23 9D-2 -0.23079 -0.47281 0.05953 -0.21222 0.09116
24 2 N 1S -0.00040 -0.01140 0.03679 -0.03513 0.03982
25 2S 0.21297 -0.45744 0.11138 0.00026 1.08928
26 3S -0.64152 2.33886 -1.09831 1.37166 -4.28545
27 4S 0.94467 0.84489 -3.10978 1.06326 -1.14627
28 5PX 0.46697 -0.05087 -0.13460 0.08734 0.08720
29 5PY 0.01823 -0.04701 0.01787 -0.01206 0.02023
30 5PZ -0.48204 0.01392 -0.03877 0.13075 0.09934
31 6PX -1.09453 0.21323 -0.64155 0.67738 0.25520
32 6PY -0.70499 -0.53686 1.23436 -0.44027 -3.99563
33 6PZ 1.95045 0.33458 -0.45598 0.41022 0.05121
34 7PX -0.18014 0.17189 -0.22974 0.24584 0.28677
35 7PY 0.15148 0.07287 -0.51858 -0.07709 -0.72441
36 7PZ 0.41069 0.17384 -0.02661 0.05974 0.47810
37 8D 0 -0.19020 -0.47958 -0.17829 -0.07544 -0.07810
38 8D+1 0.06214 -0.18606 -0.44464 0.51535 -0.58912
39 8D-1 0.04477 -0.28453 -0.12483 -0.30255 0.17835
40 8D+2 0.06642 -0.39575 0.22190 0.28137 -0.34918
41 8D-2 0.14211 0.10652 0.47465 0.21407 -0.09661
42 9D 0 1.16741 0.43492 0.02414 0.03841 0.54275
43 9D+1 -0.06626 0.20541 0.20097 0.07790 0.34247
44 9D-1 0.07797 0.00409 0.19208 -0.01115 -0.56202
45 9D+2 -0.26439 0.48988 -0.43452 -0.02053 1.19840
46 9D-2 0.23079 -0.47281 -0.05953 -0.21222 -0.09116
47 3 H 1S 0.84896 -0.32742 -0.32924 -0.30104 0.25726
48 2S 2.16178 -0.65544 -1.32473 -0.86513 1.24345
49 3S 0.23310 -0.13265 0.05956 -0.05864 0.09948
50 4PX 0.11716 0.07713 0.46577 0.49197 -0.01263
51 4PY -0.01076 -0.39975 0.04887 -0.06771 0.04218
52 4PZ 0.40763 0.20035 0.09086 0.25783 -0.39621
53 5PX -0.36105 0.14574 -0.06961 0.06204 -0.34498
54 5PY -0.32399 0.36648 0.12741 0.14767 -0.01889
55 5PZ -0.50035 -0.01700 0.40897 0.09674 -0.18581
56 4 H 1S -0.60201 -0.22505 -0.51621 -0.42580 0.30526
57 2S -1.39975 -1.55824 -1.60021 -1.04615 0.37291
58 3S -0.20370 -0.01394 -0.19456 -0.13361 0.23851
59 4PX 0.52674 -0.06693 -0.36241 -0.13921 0.39756
60 4PY -0.24629 -0.32898 -0.22285 0.17022 0.16455
61 4PZ 0.26202 -0.13746 -0.33897 -0.58821 -0.05159
62 5PX -0.57843 -0.48405 -0.25995 -0.21703 -0.23942
63 5PY 0.08396 0.29333 0.35685 -0.14591 -0.05501
64 5PZ -0.29337 -0.18346 -0.05364 0.06962 0.25831
65 5 H 1S -0.84896 -0.32742 0.32924 -0.30104 -0.25726
66 2S -2.16178 -0.65544 1.32473 -0.86513 -1.24345
67 3S -0.23310 -0.13265 -0.05956 -0.05864 -0.09948
68 4PX 0.11716 -0.07713 0.46577 -0.49197 -0.01263
69 4PY -0.01076 0.39975 0.04887 0.06771 0.04218
70 4PZ -0.40763 0.20035 -0.09086 0.25783 0.39621
71 5PX -0.36105 -0.14574 -0.06961 -0.06204 -0.34498
72 5PY -0.32399 -0.36648 0.12741 -0.14767 -0.01889
73 5PZ 0.50035 -0.01700 -0.40897 0.09674 0.18581
74 6 H 1S 0.60201 -0.22505 0.51621 -0.42580 -0.30526
75 2S 1.39975 -1.55824 1.60021 -1.04615 -0.37291
76 3S 0.20370 -0.01394 0.19456 -0.13361 -0.23851
77 4PX 0.52674 0.06693 -0.36241 0.13921 0.39756
78 4PY -0.24629 0.32898 -0.22285 -0.17022 0.16455
79 4PZ -0.26202 -0.13746 0.33897 -0.58821 0.05159
80 5PX -0.57843 0.48405 -0.25995 0.21703 -0.23942
81 5PY 0.08396 -0.29333 0.35685 0.14591 -0.05501
82 5PZ 0.29337 -0.18346 0.05364 0.06962 -0.25831
76 77 78 79 80
V V V V V
Eigenvalues -- 3.08582 3.09690 3.25995 3.39520 3.42992
1 1 N 1S -0.04718 0.01412 -0.07138 -0.15350 0.00294
2 2S -0.66503 -0.06232 0.10409 -1.08303 0.03037
3 3S 3.75096 -0.12981 3.04470 8.46075 -0.12935
4 4S 2.11863 -0.31500 1.28099 4.38546 0.00813
5 5PX -0.03338 0.08734 -0.21659 -0.22079 0.31283
6 5PY 0.10209 -0.07125 0.09245 0.33131 0.01396
7 5PZ 0.02099 -0.04053 0.21643 0.21967 0.29827
8 6PX 0.56434 0.80437 -0.51694 -0.67942 1.92377
9 6PY -3.16979 0.10533 0.88412 -3.64299 0.07344
10 6PZ 0.42603 0.52786 1.00871 0.95435 1.28320
11 7PX 0.14520 0.46209 -0.26131 -0.14857 0.26925
12 7PY -0.40759 -0.14309 0.06381 -0.94655 0.06415
13 7PZ 0.31836 0.05486 0.30314 0.14475 0.19256
14 8D 0 0.45031 0.16246 0.22961 0.20883 0.71482
15 8D+1 0.17882 -0.46057 0.56161 0.45413 0.02547
16 8D-1 -0.73300 0.06095 0.31784 0.46740 0.41943
17 8D+2 0.15398 -0.35189 0.25278 0.48690 -0.44145
18 8D-2 0.08297 -0.68447 -0.43228 -0.19745 0.51331
19 9D 0 -0.52103 0.16033 0.17541 -0.51264 0.18638
20 9D+1 -0.04137 0.10842 -0.20228 -0.00841 0.07125
21 9D-1 0.21888 0.07936 0.08613 -0.32548 0.01411
22 9D+2 -0.93049 0.06245 0.18644 -1.15247 -0.14759
23 9D-2 0.06286 0.24169 -0.01288 0.08881 -0.32097
24 2 N 1S 0.04718 0.01412 -0.07138 0.15350 0.00294
25 2S 0.66503 -0.06232 0.10409 1.08303 0.03037
26 3S -3.75096 -0.12981 3.04470 -8.46075 -0.12935
27 4S -2.11863 -0.31500 1.28099 -4.38546 0.00813
28 5PX -0.03338 -0.08734 0.21659 -0.22079 -0.31283
29 5PY 0.10209 0.07125 -0.09245 0.33131 -0.01396
30 5PZ -0.02099 -0.04053 0.21643 -0.21967 0.29827
31 6PX 0.56434 -0.80437 0.51694 -0.67942 -1.92377
32 6PY -3.16979 -0.10533 -0.88412 -3.64299 -0.07344
33 6PZ -0.42603 0.52786 1.00871 -0.95435 1.28320
34 7PX 0.14520 -0.46209 0.26131 -0.14857 -0.26925
35 7PY -0.40759 0.14309 -0.06381 -0.94655 -0.06415
36 7PZ -0.31836 0.05486 0.30314 -0.14475 0.19256
37 8D 0 -0.45031 0.16246 0.22961 -0.20883 0.71482
38 8D+1 0.17882 0.46057 -0.56161 0.45413 -0.02547
39 8D-1 -0.73300 -0.06095 -0.31784 0.46740 -0.41943
40 8D+2 -0.15398 -0.35189 0.25278 -0.48690 -0.44145
41 8D-2 -0.08297 -0.68447 -0.43228 0.19745 0.51331
42 9D 0 0.52103 0.16033 0.17541 0.51264 0.18638
43 9D+1 -0.04137 -0.10842 0.20228 -0.00841 -0.07125
44 9D-1 0.21888 -0.07936 -0.08613 -0.32548 -0.01411
45 9D+2 0.93049 0.06245 0.18644 1.15247 -0.14759
46 9D-2 -0.06286 0.24169 -0.01288 -0.08881 -0.32097
47 3 H 1S -0.14759 -0.18918 -1.16323 -1.08174 -1.15981
48 2S -0.63769 -0.98022 -1.83289 -0.71442 -1.70562
49 3S -0.20533 -0.04072 -0.19364 0.01394 -0.07511
50 4PX -0.11071 0.24359 0.23440 0.16516 0.09071
51 4PY 0.50030 -0.04570 0.31460 0.38216 0.35985
52 4PZ -0.07154 -0.12783 0.70333 0.64227 0.60851
53 5PX 0.07942 -0.09759 0.21008 0.11248 0.02362
54 5PY -0.29919 0.11852 0.15661 0.06920 0.24095
55 5PZ 0.23179 0.43680 0.36857 0.10883 0.54675
56 4 H 1S 0.23377 0.48944 -0.87858 -0.93943 1.26217
57 2S 1.17918 1.31974 -1.04573 -1.32400 1.75880
58 3S 0.09223 0.11191 -0.01108 -0.09688 0.06399
59 4PX 0.01779 0.19840 -0.69945 -0.66754 0.64155
60 4PY 0.08793 -0.53361 0.01337 0.40681 -0.23300
61 4PZ 0.16819 -0.14361 -0.18614 -0.14436 0.18723
62 5PX 0.45571 0.38278 -0.12072 -0.39229 0.55316
63 5PY -0.17706 0.17396 0.05338 0.15501 -0.26739
64 5PZ -0.00294 0.21878 -0.22092 -0.14670 0.06672
65 5 H 1S 0.14759 -0.18918 -1.16323 1.08174 -1.15981
66 2S 0.63769 -0.98022 -1.83289 0.71442 -1.70562
67 3S 0.20533 -0.04072 -0.19364 -0.01394 -0.07511
68 4PX -0.11071 -0.24359 -0.23440 0.16516 -0.09071
69 4PY 0.50030 0.04570 -0.31460 0.38216 -0.35985
70 4PZ 0.07154 -0.12783 0.70333 -0.64227 0.60851
71 5PX 0.07942 0.09759 -0.21008 0.11248 -0.02362
72 5PY -0.29919 -0.11852 -0.15661 0.06920 -0.24095
73 5PZ -0.23179 0.43680 0.36857 -0.10883 0.54675
74 6 H 1S -0.23377 0.48944 -0.87858 0.93943 1.26217
75 2S -1.17918 1.31974 -1.04573 1.32400 1.75880
76 3S -0.09223 0.11191 -0.01108 0.09688 0.06399
77 4PX 0.01779 -0.19840 0.69945 -0.66754 -0.64155
78 4PY 0.08793 0.53361 -0.01337 0.40681 0.23300
79 4PZ -0.16819 -0.14361 -0.18614 0.14436 0.18723
80 5PX 0.45571 -0.38278 0.12072 -0.39229 -0.55316
81 5PY -0.17706 -0.17396 -0.05338 0.15501 0.26739
82 5PZ 0.00294 0.21878 -0.22092 0.14670 0.06672
81 82
V V
Eigenvalues -- 3.64087 3.74064
1 1 N 1S -0.24255 -0.00944
2 2S -2.05759 -0.06697
3 3S 12.80804 0.83589
4 4S 1.84928 -0.06640
5 5PX -0.04943 -0.27836
6 5PY -0.02124 0.01150
7 5PZ 0.05328 -0.21438
8 6PX 0.49595 -1.73998
9 6PY -11.82469 -0.97400
10 6PZ -0.13336 -2.39654
11 7PX 0.17667 -0.54079
12 7PY -1.24208 0.02845
13 7PZ -0.57877 -0.63918
14 8D 0 -0.51063 -0.76409
15 8D+1 0.07236 0.03022
16 8D-1 0.00149 -0.47586
17 8D+2 -0.82386 0.56436
18 8D-2 -0.00690 -0.42416
19 9D 0 -1.41507 -0.54666
20 9D+1 0.03825 -0.01701
21 9D-1 -0.68851 0.32864
22 9D+2 -2.53497 -0.06802
23 9D-2 0.29473 -0.00601
24 2 N 1S 0.24255 0.00944
25 2S 2.05759 0.06697
26 3S -12.80804 -0.83589
27 4S -1.84928 0.06640
28 5PX -0.04943 -0.27836
29 5PY -0.02124 0.01150
30 5PZ -0.05328 0.21438
31 6PX 0.49595 -1.73998
32 6PY -11.82469 -0.97400
33 6PZ 0.13336 2.39654
34 7PX 0.17667 -0.54079
35 7PY -1.24208 0.02845
36 7PZ 0.57877 0.63918
37 8D 0 0.51063 0.76409
38 8D+1 0.07236 0.03022
39 8D-1 0.00149 -0.47586
40 8D+2 0.82386 -0.56436
41 8D-2 0.00690 0.42416
42 9D 0 1.41507 0.54666
43 9D+1 0.03825 -0.01701
44 9D-1 -0.68851 0.32864
45 9D+2 2.53497 0.06802
46 9D-2 -0.29473 0.00601
47 3 H 1S 0.24104 1.37675
48 2S 2.28583 2.94690
49 3S 0.30603 0.37858
50 4PX -0.16393 -0.17481
51 4PY 0.30238 -0.30926
52 4PZ -0.04887 -0.57768
53 5PX -0.16868 -0.16162
54 5PY 0.05320 -0.63805
55 5PZ -0.69398 -0.72615
56 4 H 1S 0.19456 -1.37128
57 2S 1.69179 -2.46086
58 3S 0.19460 -0.41824
59 4PX 0.03953 -0.69212
60 4PY 0.33921 0.33343
61 4PZ 0.13429 -0.11753
62 5PX 0.47994 -0.62024
63 5PY 0.08386 0.29266
64 5PZ 0.21652 -0.09772
65 5 H 1S -0.24104 -1.37675
66 2S -2.28583 -2.94690
67 3S -0.30603 -0.37858
68 4PX -0.16393 -0.17481
69 4PY 0.30238 -0.30926
70 4PZ 0.04887 0.57768
71 5PX -0.16868 -0.16162
72 5PY 0.05320 -0.63805
73 5PZ 0.69398 0.72615
74 6 H 1S -0.19456 1.37128
75 2S -1.69179 2.46086
76 3S -0.19460 0.41824
77 4PX 0.03953 -0.69212
78 4PY 0.33921 0.33343
79 4PZ -0.13429 0.11753
80 5PX 0.47994 -0.62024
81 5PY 0.08386 0.29266
82 5PZ -0.21652 0.09772
Alpha Density Matrix:
1 2 3 4 5
1 1 N 1S 1.03675
2 2S -0.06979 0.18557
3 3S -0.10284 0.18285 0.21865
4 4S -0.02131 0.03061 0.05141 0.02268
5 5PX -0.01298 0.02815 0.09230 0.02992 0.26076
6 5PY -0.01031 0.02232 0.03738 0.01762 0.02309
7 5PZ 0.01468 -0.03263 -0.10200 -0.05700 -0.04691
8 6PX -0.01637 0.03925 0.08244 0.02761 0.14785
9 6PY 0.01736 -0.01975 -0.00888 0.00727 0.02418
10 6PZ 0.01793 -0.04344 -0.09028 -0.04050 -0.06054
11 7PX -0.00304 0.00710 0.01641 0.00617 0.02573
12 7PY 0.00369 -0.00423 -0.00275 -0.00065 0.00762
13 7PZ 0.00236 -0.00559 -0.01512 -0.00758 -0.01786
14 8D 0 0.00071 -0.00118 -0.00166 -0.00136 0.00642
15 8D+1 -0.00094 0.00224 0.00396 0.00137 0.00426
16 8D-1 -0.00041 0.00107 0.00107 -0.00082 0.00350
17 8D+2 0.00095 -0.00135 -0.00176 0.00028 -0.00938
18 8D-2 0.00053 -0.00125 -0.00194 -0.00070 0.00118
19 9D 0 0.00496 -0.00817 -0.00869 -0.00012 -0.00826
20 9D+1 0.00159 -0.00365 -0.00001 0.00114 0.00848
21 9D-1 0.00195 -0.00311 -0.00171 0.00070 -0.00309
22 9D+2 0.00803 -0.01304 -0.01311 -0.00275 0.00440
23 9D-2 -0.00095 0.00141 0.00042 0.00029 -0.00637
24 2 N 1S 0.00195 -0.00378 0.02135 0.00859 -0.00035
25 2S -0.00378 0.00421 -0.03224 -0.01223 0.00072
26 3S 0.02135 -0.03224 -0.06933 -0.02426 0.00240
27 4S 0.00859 -0.01223 -0.02426 -0.01424 0.01107
28 5PX 0.00035 -0.00072 -0.00240 -0.01107 -0.00898
29 5PY -0.02420 0.05008 0.05191 0.00100 -0.00218
30 5PZ -0.00226 0.00387 0.01850 0.03605 -0.00109
31 6PX -0.00160 0.00234 0.00673 -0.00026 -0.00835
32 6PY 0.00722 -0.00234 -0.00861 -0.00576 -0.00788
33 6PZ -0.00371 0.00811 0.02023 0.02107 -0.00721
34 7PX -0.00034 0.00055 0.00117 0.00104 -0.00338
35 7PY 0.00243 -0.00267 -0.00693 -0.00382 -0.00362
36 7PZ -0.00105 0.00141 0.00372 0.00341 -0.00193
37 8D 0 0.00167 -0.00336 -0.00181 0.00218 0.00134
38 8D+1 -0.00041 0.00075 0.00117 0.00039 -0.00005
39 8D-1 0.00008 -0.00040 -0.00301 -0.00251 -0.00272
40 8D+2 0.00342 -0.00690 -0.00693 -0.00139 -0.00111
41 8D-2 -0.00102 0.00223 0.00508 0.00193 0.00905
42 9D 0 -0.00196 0.00261 0.00333 -0.00082 0.00285
43 9D+1 0.00018 -0.00044 -0.00210 -0.00040 -0.00198
44 9D-1 -0.00038 0.00153 -0.00016 0.00032 -0.00296
45 9D+2 -0.00342 0.00405 0.00759 0.00298 0.00100
46 9D-2 -0.00039 0.00052 0.00093 -0.00076 0.00542
47 3 H 1S -0.03416 0.07010 0.03291 -0.02117 0.04659
48 2S -0.00128 0.00776 -0.00589 -0.01297 0.01741
49 3S 0.00078 -0.00125 -0.00290 -0.00131 -0.00316
50 4PX 0.00121 -0.00200 0.00181 0.00182 0.00884
51 4PY 0.00153 -0.00302 -0.00071 0.00140 -0.00019
52 4PZ 0.00632 -0.01229 -0.01000 -0.00030 -0.00477
53 5PX 0.00019 -0.00061 0.00160 0.00182 0.00163
54 5PY -0.00010 -0.00157 -0.00134 -0.00014 0.00421
55 5PZ 0.00144 -0.00499 -0.00620 -0.00174 -0.00450
56 4 H 1S -0.03480 0.07242 0.03918 0.00724 -0.18431
57 2S 0.00232 0.00163 -0.00543 -0.00034 -0.06421
58 3S -0.00024 0.00086 0.00077 -0.00002 -0.00169
59 4PX -0.00649 0.01271 0.01030 0.00183 -0.01207
60 4PY 0.00088 -0.00183 0.00007 0.00065 0.00713
61 4PZ -0.00105 0.00171 -0.00217 -0.00209 -0.00734
62 5PX 0.00020 0.00212 0.00354 0.00127 0.00002
63 5PY -0.00194 0.00218 0.00186 0.00112 -0.00191
64 5PZ 0.00072 -0.00124 -0.00331 -0.00145 -0.00725
65 5 H 1S 0.00181 -0.00536 -0.00287 0.03144 0.01453
66 2S 0.00316 -0.00243 0.01420 0.02000 0.03219
67 3S -0.00018 0.00136 0.00541 0.00265 0.01015
68 4PX -0.00001 -0.00004 -0.00034 0.00047 -0.00053
69 4PY -0.00045 0.00046 0.00042 0.00117 0.00053
70 4PZ -0.00033 0.00100 0.00289 -0.00121 -0.00063
71 5PX -0.00001 0.00013 0.00143 0.00158 0.00205
72 5PY 0.00272 -0.00550 -0.00447 -0.00038 0.00335
73 5PZ -0.00182 0.00248 0.00188 -0.00015 -0.00681
74 6 H 1S 0.00741 -0.01681 -0.04520 -0.02707 -0.02615
75 2S 0.01175 -0.02143 -0.03687 -0.01519 -0.04838
76 3S 0.00149 -0.00304 -0.00714 -0.00259 -0.01237
77 4PX -0.00038 0.00111 0.00412 0.00210 0.00058
78 4PY -0.00053 0.00088 0.00030 -0.00047 -0.00109
79 4PZ 0.00002 -0.00011 -0.00016 0.00085 -0.00014
80 5PX -0.00307 0.00539 0.00749 0.00201 0.00580
81 5PY 0.00238 -0.00409 -0.00319 0.00094 -0.00433
82 5PZ -0.00005 0.00019 -0.00041 -0.00026 -0.00446
6 7 8 9 10
6 5PY 0.18801
7 5PZ -0.02467 0.26584
8 6PX 0.03241 -0.06295 0.09227
9 6PY 0.09791 -0.03006 0.02249 0.06445
10 6PZ -0.03082 0.15532 -0.05807 -0.02264 0.09882
11 7PX 0.00222 -0.01814 0.01673 0.00244 -0.01390
12 7PY 0.01257 -0.00268 0.00492 0.00931 -0.00231
13 7PZ -0.00684 0.02504 -0.01367 -0.00533 0.01696
14 8D 0 0.00689 0.01062 0.00249 0.00312 0.00469
15 8D+1 0.00231 -0.00381 0.00312 0.00125 -0.00298
16 8D-1 0.00479 0.00122 0.00216 0.00280 0.00005
17 8D+2 0.01156 -0.00163 -0.00399 0.00538 -0.00046
18 8D-2 -0.00304 0.00346 -0.00007 -0.00126 0.00194
19 9D 0 0.00008 -0.00427 -0.00455 0.00205 -0.00058
20 9D+1 -0.00078 -0.00707 0.00492 0.00137 -0.00434
21 9D-1 0.00357 -0.00703 -0.00077 0.00287 -0.00335
22 9D+2 -0.00031 0.00470 0.00042 0.00308 0.00369
23 9D-2 -0.00596 -0.00127 -0.00346 -0.00383 0.00007
24 2 N 1S 0.02420 -0.00226 0.00160 -0.00722 -0.00371
25 2S -0.05008 0.00387 -0.00234 0.00234 0.00811
26 3S -0.05191 0.01850 -0.00673 0.00861 0.02023
27 4S -0.00100 0.03605 0.00026 0.00576 0.02107
28 5PX -0.00218 0.00109 -0.00835 -0.00788 0.00721
29 5PY -0.15861 0.00556 -0.01005 -0.10587 0.00673
30 5PZ -0.00556 -0.00923 0.00150 -0.01238 -0.01176
31 6PX -0.01005 -0.00150 -0.00654 -0.01452 0.00209
32 6PY -0.10587 0.01238 -0.01452 -0.05854 0.01450
33 6PZ -0.00673 -0.01176 -0.00209 -0.01450 -0.00954
34 7PX 0.00184 -0.00062 -0.00175 -0.00070 -0.00005
35 7PY -0.01525 0.01291 -0.00507 -0.00871 0.00887
36 7PZ -0.00314 -0.00602 -0.00048 -0.00304 -0.00333
37 8D 0 0.00598 -0.00178 0.00122 0.00400 -0.00160
38 8D+1 -0.00093 -0.00015 -0.00005 -0.00112 -0.00013
39 8D-1 -0.00461 0.00970 -0.00311 -0.00364 0.00602
40 8D+2 0.00968 0.00054 -0.00069 0.00661 0.00090
41 8D-2 -0.00130 -0.00299 0.00528 -0.00077 -0.00300
42 9D 0 0.00466 0.00393 0.00146 0.00058 0.00142
43 9D+1 -0.00052 0.00241 -0.00146 0.00001 0.00172
44 9D-1 -0.00438 0.00290 -0.00201 -0.00273 0.00178
45 9D+2 0.00639 -0.00386 0.00193 0.00088 -0.00355
46 9D-2 -0.00589 0.00151 0.00216 -0.00310 0.00073
47 3 H 1S 0.05956 0.17838 0.01421 0.00774 0.08021
48 2S 0.01981 0.07156 0.00282 0.00519 0.03490
49 3S 0.00187 0.00346 -0.00197 0.00126 0.00223
50 4PX -0.00048 -0.00751 0.00535 0.00115 -0.00489
51 4PY 0.00240 -0.00893 0.00090 0.00259 -0.00464
52 4PZ -0.00762 -0.01058 -0.00305 -0.00111 -0.00329
53 5PX 0.00212 -0.00771 0.00192 0.00196 -0.00447
54 5PY -0.00342 -0.00104 0.00191 -0.00045 -0.00051
55 5PZ -0.00421 0.00028 -0.00332 -0.00125 0.00175
56 4 H 1S 0.04705 -0.04221 -0.08105 0.00354 -0.01263
57 2S 0.01663 -0.01613 -0.03092 0.00330 -0.00206
58 3S -0.00200 0.00079 -0.00120 -0.00211 0.00074
59 4PX 0.00637 -0.00465 -0.00400 0.00067 -0.00296
60 4PY 0.00318 -0.00027 0.00388 0.00241 -0.00103
61 4PZ 0.00006 0.00942 -0.00486 -0.00142 0.00580
62 5PX 0.00522 -0.00308 0.00094 0.00184 -0.00226
63 5PY -0.00714 -0.00286 -0.00090 -0.00375 -0.00132
64 5PZ -0.00084 0.00193 -0.00431 -0.00070 0.00224
65 5 H 1S 0.03105 -0.02999 0.01568 0.03193 -0.02425
66 2S 0.01761 -0.03866 0.02370 0.01570 -0.02786
67 3S 0.00352 -0.00774 0.00670 0.00259 -0.00578
68 4PX 0.00009 -0.00090 -0.00021 0.00033 -0.00036
69 4PY -0.00328 -0.00062 0.00022 -0.00150 -0.00045
70 4PZ -0.00236 -0.00034 -0.00060 -0.00356 0.00012
71 5PX -0.00204 -0.00335 0.00138 -0.00083 -0.00211
72 5PY 0.00097 -0.00122 0.00141 0.00216 -0.00037
73 5PZ -0.00136 -0.00065 -0.00346 -0.00244 0.00027
74 6 H 1S 0.01747 0.01648 -0.01822 0.02323 0.02043
75 2S 0.00783 0.01817 -0.03014 0.00528 0.01970
76 3S -0.00401 0.00683 -0.00800 -0.00270 0.00577
77 4PX -0.00134 -0.00007 0.00042 -0.00317 -0.00085
78 4PY -0.00332 -0.00084 -0.00073 -0.00178 0.00000
79 4PZ -0.00027 -0.00095 -0.00001 0.00009 -0.00050
80 5PX -0.00199 -0.00322 0.00383 -0.00209 -0.00304
81 5PY 0.00624 -0.00469 -0.00157 0.00415 -0.00213
82 5PZ -0.00013 -0.00107 -0.00229 -0.00051 0.00005
11 12 13 14 15
11 7PX 0.00334
12 7PY 0.00062 0.00192
13 7PZ -0.00293 -0.00059 0.00328
14 8D 0 -0.00003 0.00064 0.00044 0.00102
15 8D+1 0.00059 0.00019 -0.00059 0.00003 0.00013
16 8D-1 0.00023 0.00083 0.00001 0.00039 0.00008
17 8D+2 -0.00084 0.00045 0.00013 0.00014 -0.00001
18 8D-2 0.00001 0.00004 0.00027 0.00013 -0.00006
19 9D 0 -0.00063 0.00003 0.00000 -0.00043 -0.00013
20 9D+1 0.00107 0.00045 -0.00094 -0.00007 0.00015
21 9D-1 0.00004 0.00042 -0.00043 -0.00024 0.00004
22 9D+2 -0.00010 0.00082 0.00030 0.00042 -0.00010
23 9D-2 -0.00036 -0.00068 0.00025 -0.00047 -0.00011
24 2 N 1S 0.00034 -0.00243 -0.00105 0.00167 0.00041
25 2S -0.00055 0.00267 0.00141 -0.00336 -0.00075
26 3S -0.00117 0.00693 0.00372 -0.00181 -0.00117
27 4S -0.00104 0.00382 0.00341 0.00218 -0.00039
28 5PX -0.00338 -0.00362 0.00193 -0.00134 -0.00005
29 5PY 0.00184 -0.01525 0.00314 -0.00598 -0.00093
30 5PZ 0.00062 -0.01291 -0.00602 -0.00178 0.00015
31 6PX -0.00175 -0.00507 0.00048 -0.00122 -0.00005
32 6PY -0.00070 -0.00871 0.00304 -0.00400 -0.00112
33 6PZ 0.00005 -0.00887 -0.00333 -0.00160 0.00013
34 7PX -0.00047 -0.00099 -0.00008 -0.00019 0.00000
35 7PY -0.00099 -0.00119 0.00156 -0.00013 -0.00033
36 7PZ 0.00008 -0.00156 -0.00072 -0.00061 0.00004
37 8D 0 0.00019 0.00013 -0.00061 0.00019 0.00006
38 8D+1 0.00000 -0.00033 -0.00004 -0.00006 0.00000
39 8D-1 -0.00073 -0.00043 0.00109 0.00022 -0.00017
40 8D+2 -0.00043 0.00095 0.00007 0.00038 0.00001
41 8D-2 0.00103 -0.00011 -0.00078 0.00007 0.00016
42 9D 0 0.00001 0.00024 0.00025 0.00050 0.00007
43 9D+1 -0.00040 -0.00030 0.00022 -0.00007 -0.00006
44 9D-1 -0.00032 -0.00068 0.00028 -0.00018 -0.00010
45 9D+2 0.00044 -0.00019 -0.00064 0.00019 0.00016
46 9D-2 0.00039 -0.00024 0.00004 -0.00002 0.00001
47 3 H 1S -0.00427 0.00325 0.01124 0.01196 -0.00025
48 2S -0.00189 0.00290 0.00511 0.00499 -0.00030
49 3S -0.00041 0.00047 0.00049 0.00021 -0.00008
50 4PX 0.00114 0.00026 -0.00107 -0.00010 0.00017
51 4PY 0.00037 0.00029 -0.00076 -0.00033 0.00009
52 4PZ -0.00003 -0.00014 -0.00040 -0.00086 -0.00011
53 5PX 0.00049 0.00011 -0.00081 -0.00026 0.00011
54 5PY 0.00036 0.00001 -0.00023 -0.00012 0.00002
55 5PZ -0.00055 -0.00016 0.00043 -0.00030 -0.00013
56 4 H 1S -0.01343 -0.00486 0.00459 -0.00641 -0.00101
57 2S -0.00531 -0.00184 0.00170 -0.00220 -0.00047
58 3S -0.00026 -0.00062 0.00015 -0.00015 -0.00003
59 4PX -0.00067 -0.00031 0.00005 -0.00043 0.00004
60 4PY 0.00060 0.00042 -0.00047 0.00034 0.00011
61 4PZ -0.00110 -0.00026 0.00116 0.00022 -0.00018
62 5PX 0.00012 0.00003 -0.00038 0.00005 0.00010
63 5PY 0.00011 -0.00072 -0.00016 -0.00052 -0.00004
64 5PZ -0.00080 -0.00017 0.00062 -0.00017 -0.00013
65 5 H 1S 0.00274 -0.00265 -0.00826 -0.00116 0.00058
66 2S 0.00486 -0.00043 -0.00690 -0.00054 0.00093
67 3S 0.00126 0.00032 -0.00128 0.00004 0.00025
68 4PX -0.00010 -0.00028 -0.00014 -0.00015 0.00000
69 4PY 0.00011 -0.00054 -0.00022 -0.00021 -0.00001
70 4PZ 0.00002 -0.00012 0.00034 0.00003 0.00001
71 5PX 0.00036 -0.00040 -0.00050 -0.00022 0.00005
72 5PY 0.00020 0.00035 -0.00025 0.00008 0.00002
73 5PZ -0.00053 -0.00052 0.00035 -0.00027 -0.00006
74 6 H 1S -0.00612 0.00461 0.00490 -0.00061 -0.00060
75 2S -0.00636 0.00065 0.00485 -0.00039 -0.00090
76 3S -0.00148 -0.00055 0.00128 -0.00020 -0.00029
77 4PX 0.00031 -0.00065 -0.00021 0.00012 0.00003
78 4PY -0.00009 -0.00027 0.00010 -0.00025 -0.00003
79 4PZ -0.00004 -0.00038 -0.00021 -0.00015 0.00000
80 5PX 0.00081 -0.00037 -0.00061 -0.00008 0.00014
81 5PY -0.00023 0.00034 -0.00034 -0.00008 0.00002
82 5PZ -0.00040 -0.00025 0.00017 -0.00022 -0.00004
16 17 18 19 20
16 8D-1 0.00052
17 8D+2 0.00011 0.00127
18 8D-2 0.00010 -0.00031 0.00042
19 9D 0 -0.00028 0.00041 0.00000 0.00093
20 9D+1 0.00011 -0.00032 0.00008 0.00005 0.00059
21 9D-1 0.00009 0.00046 -0.00004 0.00042 0.00018
22 9D+2 0.00019 -0.00020 0.00021 0.00036 0.00042
23 9D-2 -0.00026 -0.00012 0.00020 0.00021 -0.00014
24 2 N 1S -0.00008 0.00342 -0.00102 -0.00196 -0.00018
25 2S 0.00040 -0.00690 0.00223 0.00261 0.00044
26 3S 0.00301 -0.00693 0.00508 0.00333 0.00210
27 4S 0.00251 -0.00139 0.00193 -0.00082 0.00040
28 5PX -0.00272 0.00111 -0.00905 -0.00285 -0.00198
29 5PY -0.00461 -0.00968 0.00130 -0.00466 -0.00052
30 5PZ -0.00970 0.00054 -0.00299 0.00393 -0.00241
31 6PX -0.00311 0.00069 -0.00528 -0.00146 -0.00146
32 6PY -0.00364 -0.00661 0.00077 -0.00058 0.00001
33 6PZ -0.00602 0.00090 -0.00300 0.00142 -0.00172
34 7PX -0.00073 0.00043 -0.00103 -0.00001 -0.00040
35 7PY -0.00043 -0.00095 0.00011 -0.00024 -0.00030
36 7PZ -0.00109 0.00007 -0.00078 0.00025 -0.00022
37 8D 0 -0.00022 0.00038 0.00007 0.00050 0.00007
38 8D+1 -0.00017 -0.00001 -0.00016 -0.00007 -0.00006
39 8D-1 -0.00004 -0.00022 0.00006 -0.00029 -0.00029
40 8D+2 0.00022 0.00074 -0.00043 0.00028 0.00003
41 8D-2 -0.00006 -0.00043 0.00006 -0.00028 0.00029
42 9D 0 0.00029 0.00028 -0.00028 -0.00062 -0.00012
43 9D+1 -0.00029 -0.00003 -0.00029 0.00012 -0.00022
44 9D-1 -0.00034 -0.00025 0.00015 0.00014 -0.00022
45 9D+2 -0.00002 0.00060 -0.00005 -0.00016 -0.00004
46 9D-2 -0.00004 -0.00063 -0.00006 -0.00040 0.00015
47 3 H 1S 0.00476 -0.00043 0.00200 -0.00916 -0.00520
48 2S 0.00275 -0.00021 0.00195 -0.00292 -0.00115
49 3S 0.00034 0.00019 0.00038 0.00011 -0.00005
50 4PX 0.00000 -0.00032 0.00000 0.00002 0.00052
51 4PY -0.00005 0.00027 -0.00016 0.00040 0.00028
52 4PZ -0.00035 -0.00008 -0.00002 0.00091 0.00053
53 5PX -0.00012 0.00014 -0.00020 0.00024 0.00021
54 5PY -0.00009 -0.00047 -0.00003 0.00001 0.00020
55 5PZ -0.00017 -0.00007 -0.00017 0.00027 -0.00001
56 4 H 1S -0.00192 0.01066 -0.00385 0.00403 -0.00741
57 2S -0.00134 0.00432 -0.00268 0.00194 -0.00218
58 3S -0.00035 0.00001 -0.00043 -0.00012 -0.00020
59 4PX 0.00000 0.00084 -0.00031 -0.00002 -0.00067
60 4PY 0.00013 -0.00007 0.00004 -0.00009 0.00025
61 4PZ 0.00003 0.00021 0.00005 -0.00010 -0.00051
62 5PX -0.00003 0.00044 -0.00034 -0.00008 -0.00008
63 5PY -0.00035 -0.00044 0.00018 0.00018 -0.00001
64 5PZ -0.00007 0.00025 -0.00016 0.00016 -0.00025
65 5 H 1S -0.00528 0.00022 0.00011 0.00649 -0.00033
66 2S -0.00193 -0.00006 -0.00025 0.00207 0.00136
67 3S 0.00002 -0.00012 -0.00020 -0.00015 0.00040
68 4PX -0.00030 0.00001 -0.00035 0.00012 -0.00011
69 4PY -0.00038 -0.00028 0.00001 0.00018 -0.00003
70 4PZ 0.00027 0.00012 -0.00011 -0.00057 0.00007
71 5PX -0.00032 -0.00019 -0.00009 0.00013 0.00009
72 5PY -0.00001 -0.00004 -0.00013 0.00018 0.00025
73 5PZ -0.00015 0.00029 -0.00021 -0.00005 -0.00027
74 6 H 1S 0.00116 0.00094 -0.00603 -0.00034 -0.00158
75 2S 0.00003 0.00259 -0.00224 0.00108 -0.00165
76 3S -0.00023 0.00023 0.00001 0.00033 -0.00046
77 4PX -0.00017 0.00012 0.00038 -0.00010 0.00004
78 4PY -0.00013 -0.00019 -0.00021 -0.00008 -0.00005
79 4PZ -0.00037 -0.00002 -0.00030 0.00015 -0.00010
80 5PX -0.00010 -0.00035 -0.00001 -0.00036 0.00011
81 5PY -0.00005 0.00069 -0.00012 0.00057 0.00003
82 5PZ -0.00016 0.00022 -0.00030 0.00008 -0.00017
21 22 23 24 25
21 9D-1 0.00047
22 9D+2 0.00008 0.00129
23 9D-2 0.00005 -0.00037 0.00054
24 2 N 1S 0.00038 -0.00342 -0.00039 1.03675
25 2S -0.00153 0.00405 0.00052 -0.06979 0.18557
26 3S 0.00016 0.00759 0.00093 -0.10284 0.18285
27 4S -0.00032 0.00298 -0.00076 -0.02131 0.03061
28 5PX -0.00296 -0.00100 -0.00542 0.01298 -0.02815
29 5PY -0.00438 -0.00639 0.00589 0.01031 -0.02232
30 5PZ -0.00290 -0.00386 0.00151 0.01468 -0.03263
31 6PX -0.00201 -0.00193 -0.00216 0.01637 -0.03925
32 6PY -0.00273 -0.00088 0.00310 -0.01736 0.01975
33 6PZ -0.00178 -0.00355 0.00073 0.01793 -0.04344
34 7PX -0.00032 -0.00044 -0.00039 0.00304 -0.00710
35 7PY -0.00068 0.00019 0.00024 -0.00369 0.00423
36 7PZ -0.00028 -0.00064 0.00004 0.00236 -0.00559
37 8D 0 0.00018 0.00019 -0.00002 0.00071 -0.00118
38 8D+1 -0.00010 -0.00016 -0.00001 0.00094 -0.00224
39 8D-1 -0.00034 0.00002 0.00004 0.00041 -0.00107
40 8D+2 0.00025 0.00060 -0.00063 0.00095 -0.00135
41 8D-2 -0.00015 -0.00005 -0.00006 0.00053 -0.00125
42 9D 0 -0.00014 -0.00016 -0.00040 0.00496 -0.00817
43 9D+1 -0.00022 0.00004 -0.00015 -0.00159 0.00365
44 9D-1 -0.00021 -0.00020 0.00032 -0.00195 0.00311
45 9D+2 0.00020 -0.00064 0.00011 0.00803 -0.01304
46 9D-2 -0.00032 0.00011 -0.00012 -0.00095 0.00141
47 3 H 1S -0.00623 -0.00068 -0.00390 0.00181 -0.00536
48 2S -0.00156 0.00137 -0.00124 0.00316 -0.00243
49 3S 0.00019 0.00018 0.00014 -0.00018 0.00136
50 4PX 0.00011 0.00026 -0.00014 0.00001 0.00004
51 4PY 0.00038 0.00011 -0.00003 0.00045 -0.00046
52 4PZ 0.00053 0.00058 0.00029 -0.00033 0.00100
53 5PX 0.00020 -0.00003 -0.00007 0.00001 -0.00013
54 5PY -0.00015 0.00030 -0.00012 -0.00272 0.00550
55 5PZ 0.00002 0.00028 0.00000 -0.00182 0.00248
56 4 H 1S 0.00335 -0.01074 0.00418 0.00741 -0.01681
57 2S 0.00127 -0.00246 0.00042 0.01175 -0.02143
58 3S -0.00023 -0.00025 -0.00011 0.00149 -0.00304
59 4PX 0.00019 -0.00127 0.00031 0.00038 -0.00111
60 4PY -0.00001 0.00033 -0.00027 0.00053 -0.00088
61 4PZ -0.00019 -0.00018 0.00010 0.00002 -0.00011
62 5PX 0.00008 -0.00029 -0.00019 0.00307 -0.00539
63 5PY -0.00008 -0.00029 0.00045 -0.00238 0.00409
64 5PZ 0.00004 -0.00006 0.00006 -0.00005 0.00019
65 5 H 1S -0.00039 0.00070 0.00067 -0.03416 0.07010
66 2S 0.00041 0.00018 -0.00017 -0.00128 0.00776
67 3S 0.00004 0.00004 -0.00032 0.00078 -0.00125
68 4PX -0.00014 -0.00003 -0.00016 -0.00121 0.00200
69 4PY -0.00016 -0.00008 0.00016 -0.00153 0.00302
70 4PZ 0.00008 -0.00032 0.00003 0.00632 -0.01229
71 5PX -0.00007 -0.00008 0.00007 -0.00019 0.00061
72 5PY 0.00005 0.00052 -0.00029 0.00010 0.00157
73 5PZ 0.00004 -0.00051 0.00020 0.00144 -0.00499
74 6 H 1S -0.00130 0.00348 -0.00573 -0.03480 0.07242
75 2S 0.00035 0.00095 -0.00120 0.00232 0.00163
76 3S -0.00004 -0.00004 0.00030 -0.00024 0.00086
77 4PX 0.00010 -0.00047 0.00048 0.00649 -0.01271
78 4PY -0.00012 -0.00009 -0.00003 -0.00088 0.00183
79 4PZ -0.00015 -0.00005 -0.00010 -0.00105 0.00171
80 5PX -0.00017 -0.00040 0.00007 -0.00020 -0.00212
81 5PY 0.00042 0.00012 -0.00002 0.00194 -0.00218
82 5PZ 0.00001 -0.00019 -0.00002 0.00072 -0.00124
26 27 28 29 30
26 3S 0.21865
27 4S 0.05141 0.02268
28 5PX -0.09230 -0.02992 0.26076
29 5PY -0.03738 -0.01762 0.02309 0.18801
30 5PZ -0.10200 -0.05700 0.04691 0.02467 0.26584
31 6PX -0.08244 -0.02761 0.14785 0.03241 0.06295
32 6PY 0.00888 -0.00727 0.02418 0.09791 0.03006
33 6PZ -0.09028 -0.04050 0.06054 0.03082 0.15532
34 7PX -0.01641 -0.00617 0.02573 0.00222 0.01814
35 7PY 0.00275 0.00065 0.00762 0.01257 0.00268
36 7PZ -0.01512 -0.00758 0.01786 0.00684 0.02504
37 8D 0 -0.00166 -0.00136 -0.00642 -0.00689 0.01062
38 8D+1 -0.00396 -0.00137 0.00426 0.00231 0.00381
39 8D-1 -0.00107 0.00082 0.00350 0.00479 -0.00122
40 8D+2 -0.00176 0.00028 0.00938 -0.01156 -0.00163
41 8D-2 -0.00194 -0.00070 -0.00118 0.00304 0.00346
42 9D 0 -0.00869 -0.00012 0.00826 -0.00008 -0.00427
43 9D+1 0.00001 -0.00114 0.00848 -0.00078 0.00707
44 9D-1 0.00171 -0.00070 -0.00309 0.00357 0.00703
45 9D+2 -0.01311 -0.00275 -0.00440 0.00031 0.00470
46 9D-2 0.00042 0.00029 0.00637 0.00596 -0.00127
47 3 H 1S -0.00287 0.03144 -0.01453 -0.03105 -0.02999
48 2S 0.01420 0.02000 -0.03219 -0.01761 -0.03866
49 3S 0.00541 0.00265 -0.01015 -0.00352 -0.00774
50 4PX 0.00034 -0.00047 -0.00053 0.00009 0.00090
51 4PY -0.00042 -0.00117 0.00053 -0.00328 0.00062
52 4PZ 0.00289 -0.00121 0.00063 0.00236 -0.00034
53 5PX -0.00143 -0.00158 0.00205 -0.00204 0.00335
54 5PY 0.00447 0.00038 0.00335 0.00097 0.00122
55 5PZ 0.00188 -0.00015 0.00681 0.00136 -0.00065
56 4 H 1S -0.04520 -0.02707 0.02615 -0.01747 0.01648
57 2S -0.03687 -0.01519 0.04838 -0.00783 0.01817
58 3S -0.00714 -0.00259 0.01237 0.00401 0.00683
59 4PX -0.00412 -0.00210 0.00058 -0.00134 0.00007
60 4PY -0.00030 0.00047 -0.00109 -0.00332 0.00084
61 4PZ -0.00016 0.00085 0.00014 0.00027 -0.00095
62 5PX -0.00749 -0.00201 0.00580 -0.00199 0.00322
63 5PY 0.00319 -0.00094 -0.00433 0.00624 0.00469
64 5PZ -0.00041 -0.00026 0.00446 0.00013 -0.00107
65 5 H 1S 0.03291 -0.02117 -0.04659 -0.05956 0.17838
66 2S -0.00589 -0.01297 -0.01741 -0.01981 0.07156
67 3S -0.00290 -0.00131 0.00316 -0.00187 0.00346
68 4PX -0.00181 -0.00182 0.00884 -0.00048 0.00751
69 4PY 0.00071 -0.00140 -0.00019 0.00240 0.00893
70 4PZ -0.01000 -0.00030 0.00477 0.00762 -0.01058
71 5PX -0.00160 -0.00182 0.00163 0.00212 0.00771
72 5PY 0.00134 0.00014 0.00421 -0.00342 0.00104
73 5PZ -0.00620 -0.00174 0.00450 0.00421 0.00028
74 6 H 1S 0.03918 0.00724 0.18431 -0.04705 -0.04221
75 2S -0.00543 -0.00034 0.06421 -0.01663 -0.01613
76 3S 0.00077 -0.00002 0.00169 0.00200 0.00079
77 4PX -0.01030 -0.00183 -0.01207 0.00637 0.00465
78 4PY -0.00007 -0.00065 0.00713 0.00318 0.00027
79 4PZ -0.00217 -0.00209 0.00734 -0.00006 0.00942
80 5PX -0.00354 -0.00127 0.00002 0.00522 0.00308
81 5PY -0.00186 -0.00112 -0.00191 -0.00714 0.00286
82 5PZ -0.00331 -0.00145 0.00725 0.00084 0.00193
31 32 33 34 35
31 6PX 0.09227
32 6PY 0.02249 0.06445
33 6PZ 0.05807 0.02264 0.09882
34 7PX 0.01673 0.00244 0.01390 0.00334
35 7PY 0.00492 0.00931 0.00231 0.00062 0.00192
36 7PZ 0.01367 0.00533 0.01696 0.00293 0.00059
37 8D 0 -0.00249 -0.00312 0.00469 0.00003 -0.00064
38 8D+1 0.00312 0.00125 0.00298 0.00059 0.00019
39 8D-1 0.00216 0.00280 -0.00005 0.00023 0.00083
40 8D+2 0.00399 -0.00538 -0.00046 0.00084 -0.00045
41 8D-2 0.00007 0.00126 0.00194 -0.00001 -0.00004
42 9D 0 0.00455 -0.00205 -0.00058 0.00063 -0.00003
43 9D+1 0.00492 0.00137 0.00434 0.00107 0.00045
44 9D-1 -0.00077 0.00287 0.00335 0.00004 0.00042
45 9D+2 -0.00042 -0.00308 0.00369 0.00010 -0.00082
46 9D-2 0.00346 0.00383 0.00007 0.00036 0.00068
47 3 H 1S -0.01568 -0.03193 -0.02425 -0.00274 0.00265
48 2S -0.02370 -0.01570 -0.02786 -0.00486 0.00043
49 3S -0.00670 -0.00259 -0.00578 -0.00126 -0.00032
50 4PX -0.00021 0.00033 0.00036 -0.00010 -0.00028
51 4PY 0.00022 -0.00150 0.00045 0.00011 -0.00054
52 4PZ 0.00060 0.00356 0.00012 -0.00002 0.00012
53 5PX 0.00138 -0.00083 0.00211 0.00036 -0.00040
54 5PY 0.00141 0.00216 0.00037 0.00020 0.00035
55 5PZ 0.00346 0.00244 0.00027 0.00053 0.00052
56 4 H 1S 0.01822 -0.02323 0.02043 0.00612 -0.00461
57 2S 0.03014 -0.00528 0.01970 0.00636 -0.00065
58 3S 0.00800 0.00270 0.00577 0.00148 0.00055
59 4PX 0.00042 -0.00317 0.00085 0.00031 -0.00065
60 4PY -0.00073 -0.00178 0.00000 -0.00009 -0.00027
61 4PZ 0.00001 -0.00009 -0.00050 0.00004 0.00038
62 5PX 0.00383 -0.00209 0.00304 0.00081 -0.00037
63 5PY -0.00157 0.00415 0.00213 -0.00023 0.00034
64 5PZ 0.00229 0.00051 0.00005 0.00040 0.00025
65 5 H 1S -0.01421 -0.00774 0.08021 0.00427 -0.00325
66 2S -0.00282 -0.00519 0.03490 0.00189 -0.00290
67 3S 0.00197 -0.00126 0.00223 0.00041 -0.00047
68 4PX 0.00535 0.00115 0.00489 0.00114 0.00026
69 4PY 0.00090 0.00259 0.00464 0.00037 0.00029
70 4PZ 0.00305 0.00111 -0.00329 0.00003 0.00014
71 5PX 0.00192 0.00196 0.00447 0.00049 0.00011
72 5PY 0.00191 -0.00045 0.00051 0.00036 0.00001
73 5PZ 0.00332 0.00125 0.00175 0.00055 0.00016
74 6 H 1S 0.08105 -0.00354 -0.01263 0.01343 0.00486
75 2S 0.03092 -0.00330 -0.00206 0.00531 0.00184
76 3S 0.00120 0.00211 0.00074 0.00026 0.00062
77 4PX -0.00400 0.00067 0.00296 -0.00067 -0.00031
78 4PY 0.00388 0.00241 0.00103 0.00060 0.00042
79 4PZ 0.00486 0.00142 0.00580 0.00110 0.00026
80 5PX 0.00094 0.00184 0.00226 0.00012 0.00003
81 5PY -0.00090 -0.00375 0.00132 0.00011 -0.00072
82 5PZ 0.00431 0.00070 0.00224 0.00080 0.00017
36 37 38 39 40
36 7PZ 0.00328
37 8D 0 0.00044 0.00102
38 8D+1 0.00059 -0.00003 0.00013
39 8D-1 -0.00001 -0.00039 0.00008 0.00052
40 8D+2 0.00013 0.00014 0.00001 -0.00011 0.00127
41 8D-2 0.00027 0.00013 0.00006 -0.00010 -0.00031
42 9D 0 0.00000 -0.00043 0.00013 0.00028 0.00041
43 9D+1 0.00094 0.00007 0.00015 0.00011 0.00032
44 9D-1 0.00043 0.00024 0.00004 0.00009 -0.00046
45 9D+2 0.00030 0.00042 0.00010 -0.00019 -0.00020
46 9D-2 0.00025 -0.00047 0.00011 0.00026 -0.00012
47 3 H 1S -0.00826 -0.00116 -0.00058 0.00528 0.00022
48 2S -0.00690 -0.00054 -0.00093 0.00193 -0.00006
49 3S -0.00128 0.00004 -0.00025 -0.00002 -0.00012
50 4PX 0.00014 0.00015 0.00000 -0.00030 -0.00001
51 4PY 0.00022 0.00021 -0.00001 -0.00038 0.00028
52 4PZ 0.00034 0.00003 -0.00001 -0.00027 0.00012
53 5PX 0.00050 0.00022 0.00005 -0.00032 0.00019
54 5PY 0.00025 -0.00008 0.00002 -0.00001 0.00004
55 5PZ 0.00035 -0.00027 0.00006 0.00015 0.00029
56 4 H 1S 0.00490 -0.00061 0.00060 -0.00116 0.00094
57 2S 0.00485 -0.00039 0.00090 -0.00003 0.00259
58 3S 0.00128 -0.00020 0.00029 0.00023 0.00023
59 4PX 0.00021 -0.00012 0.00003 -0.00017 -0.00012
60 4PY -0.00010 0.00025 -0.00003 -0.00013 0.00019
61 4PZ -0.00021 -0.00015 0.00000 0.00037 -0.00002
62 5PX 0.00061 0.00008 0.00014 -0.00010 0.00035
63 5PY 0.00034 0.00008 0.00002 -0.00005 -0.00069
64 5PZ 0.00017 -0.00022 0.00004 0.00016 0.00022
65 5 H 1S 0.01124 0.01196 0.00025 -0.00476 -0.00043
66 2S 0.00511 0.00499 0.00030 -0.00275 -0.00021
67 3S 0.00049 0.00021 0.00008 -0.00034 0.00019
68 4PX 0.00107 0.00010 0.00017 0.00000 0.00032
69 4PY 0.00076 0.00033 0.00009 -0.00005 -0.00027
70 4PZ -0.00040 -0.00086 0.00011 0.00035 -0.00008
71 5PX 0.00081 0.00026 0.00011 -0.00012 -0.00014
72 5PY 0.00023 0.00012 0.00002 -0.00009 0.00047
73 5PZ 0.00043 -0.00030 0.00013 0.00017 -0.00007
74 6 H 1S 0.00459 -0.00641 0.00101 0.00192 0.01066
75 2S 0.00170 -0.00220 0.00047 0.00134 0.00432
76 3S 0.00015 -0.00015 0.00003 0.00035 0.00001
77 4PX -0.00005 0.00043 0.00004 0.00000 -0.00084
78 4PY 0.00047 -0.00034 0.00011 0.00013 0.00007
79 4PZ 0.00116 0.00022 0.00018 -0.00003 0.00021
80 5PX 0.00038 -0.00005 0.00010 -0.00003 -0.00044
81 5PY 0.00016 0.00052 -0.00004 -0.00035 0.00044
82 5PZ 0.00062 -0.00017 0.00013 0.00007 0.00025
41 42 43 44 45
41 8D-2 0.00042
42 9D 0 0.00000 0.00093
43 9D+1 -0.00008 -0.00005 0.00059
44 9D-1 0.00004 -0.00042 0.00018 0.00047
45 9D+2 0.00021 0.00036 -0.00042 -0.00008 0.00129
46 9D-2 0.00020 0.00021 0.00014 -0.00005 -0.00037
47 3 H 1S 0.00011 0.00649 0.00033 0.00039 0.00070
48 2S -0.00025 0.00207 -0.00136 -0.00041 0.00018
49 3S -0.00020 -0.00015 -0.00040 -0.00004 0.00004
50 4PX 0.00035 -0.00012 -0.00011 -0.00014 0.00003
51 4PY -0.00001 -0.00018 -0.00003 -0.00016 0.00008
52 4PZ -0.00011 -0.00057 -0.00007 -0.00008 -0.00032
53 5PX 0.00009 -0.00013 0.00009 -0.00007 0.00008
54 5PY 0.00013 -0.00018 0.00025 0.00005 -0.00052
55 5PZ -0.00021 -0.00005 0.00027 -0.00004 -0.00051
56 4 H 1S -0.00603 -0.00034 0.00158 0.00130 0.00348
57 2S -0.00224 0.00108 0.00165 -0.00035 0.00095
58 3S 0.00001 0.00033 0.00046 0.00004 -0.00004
59 4PX -0.00038 0.00010 0.00004 0.00010 0.00047
60 4PY 0.00021 0.00008 -0.00005 -0.00012 0.00009
61 4PZ -0.00030 0.00015 0.00010 0.00015 -0.00005
62 5PX 0.00001 0.00036 0.00011 -0.00017 0.00040
63 5PY 0.00012 -0.00057 0.00003 0.00042 -0.00012
64 5PZ -0.00030 0.00008 0.00017 -0.00001 -0.00019
65 5 H 1S 0.00200 -0.00916 0.00520 0.00623 -0.00068
66 2S 0.00195 -0.00292 0.00115 0.00156 0.00137
67 3S 0.00038 0.00011 0.00005 -0.00019 0.00018
68 4PX 0.00000 -0.00002 0.00052 0.00011 -0.00026
69 4PY 0.00016 -0.00040 0.00028 0.00038 -0.00011
70 4PZ -0.00002 0.00091 -0.00053 -0.00053 0.00058
71 5PX 0.00020 -0.00024 0.00021 0.00020 0.00003
72 5PY 0.00003 -0.00001 0.00020 -0.00015 -0.00030
73 5PZ -0.00017 0.00027 0.00001 -0.00002 0.00028
74 6 H 1S -0.00385 0.00403 0.00741 -0.00335 -0.01074
75 2S -0.00268 0.00194 0.00218 -0.00127 -0.00246
76 3S -0.00043 -0.00012 0.00020 0.00023 -0.00025
77 4PX 0.00031 0.00002 -0.00067 0.00019 0.00127
78 4PY -0.00004 0.00009 0.00025 -0.00001 -0.00033
79 4PZ 0.00005 -0.00010 0.00051 0.00019 -0.00018
80 5PX 0.00034 0.00008 -0.00008 0.00008 0.00029
81 5PY -0.00018 -0.00018 -0.00001 -0.00008 0.00029
82 5PZ -0.00016 0.00016 0.00025 -0.00004 -0.00006
46 47 48 49 50
46 9D-2 0.00054
47 3 H 1S 0.00067 0.20740
48 2S -0.00017 0.07531 0.03408
49 3S -0.00032 0.00300 0.00277 0.00063
50 4PX 0.00016 -0.00494 -0.00163 -0.00019 0.00052
51 4PY -0.00016 -0.00775 -0.00277 -0.00008 0.00026
52 4PZ 0.00003 -0.01760 -0.00543 -0.00011 0.00041
53 5PX -0.00007 -0.00561 -0.00257 -0.00022 0.00025
54 5PY 0.00029 -0.00176 -0.00103 -0.00024 0.00021
55 5PZ 0.00020 -0.00462 -0.00187 -0.00020 -0.00004
56 4 H 1S -0.00573 -0.03268 -0.02504 0.00076 -0.00656
57 2S -0.00120 -0.02533 -0.01579 -0.00133 -0.00181
58 3S 0.00030 -0.00105 -0.00208 -0.00059 -0.00007
59 4PX -0.00048 0.00112 -0.00105 0.00010 -0.00056
60 4PY 0.00003 0.00174 0.00090 -0.00002 0.00025
61 4PZ -0.00010 0.00657 0.00234 0.00020 -0.00051
62 5PX -0.00007 -0.00026 -0.00102 -0.00026 0.00000
63 5PY 0.00002 -0.00436 -0.00194 -0.00005 0.00004
64 5PZ -0.00002 -0.00111 -0.00065 -0.00003 -0.00026
65 5 H 1S -0.00390 -0.02299 -0.02283 -0.00229 0.00164
66 2S -0.00124 -0.02283 -0.01358 -0.00153 0.00216
67 3S 0.00014 -0.00229 -0.00153 -0.00036 0.00048
68 4PX 0.00014 -0.00164 -0.00216 -0.00048 0.00001
69 4PY 0.00003 -0.00190 -0.00159 -0.00024 0.00007
70 4PZ 0.00029 -0.00035 0.00075 0.00002 -0.00004
71 5PX 0.00007 -0.00344 -0.00212 -0.00031 0.00018
72 5PY 0.00012 -0.00244 -0.00090 -0.00019 0.00023
73 5PZ 0.00000 -0.00179 -0.00122 -0.00012 -0.00024
74 6 H 1S 0.00418 0.00406 -0.01257 -0.00465 -0.00153
75 2S 0.00042 -0.00482 -0.00459 -0.00092 -0.00181
76 3S -0.00011 -0.00036 -0.00012 0.00011 -0.00048
77 4PX -0.00031 -0.00008 0.00099 0.00027 0.00005
78 4PY 0.00027 -0.00189 -0.00148 -0.00030 -0.00002
79 4PZ 0.00010 -0.00185 -0.00225 -0.00048 0.00004
80 5PX 0.00019 0.00028 -0.00056 -0.00023 0.00019
81 5PY -0.00045 -0.00467 -0.00151 0.00010 0.00003
82 5PZ 0.00006 -0.00229 -0.00170 -0.00026 -0.00012
51 52 53 54 55
51 4PY 0.00043
52 4PZ 0.00061 0.00180
53 5PX 0.00032 0.00035 0.00030
54 5PY 0.00003 0.00021 0.00009 0.00036
55 5PZ 0.00010 0.00057 0.00004 0.00020 0.00047
56 4 H 1S 0.00151 -0.00123 0.00096 -0.00456 0.00071
57 2S 0.00119 0.00134 0.00093 -0.00111 0.00164
58 3S -0.00004 0.00001 0.00009 0.00012 0.00029
59 4PX 0.00002 -0.00065 0.00005 -0.00044 -0.00021
60 4PY 0.00005 -0.00011 0.00007 0.00008 -0.00015
61 4PZ -0.00034 -0.00051 -0.00031 -0.00019 0.00001
62 5PX 0.00013 -0.00016 0.00017 -0.00013 -0.00004
63 5PY -0.00001 0.00028 0.00003 0.00011 0.00000
64 5PZ 0.00000 0.00015 -0.00004 -0.00005 0.00026
65 5 H 1S 0.00190 -0.00035 0.00344 0.00244 -0.00179
66 2S 0.00159 0.00075 0.00212 0.00090 -0.00122
67 3S 0.00024 0.00002 0.00031 0.00019 -0.00012
68 4PX 0.00007 0.00004 0.00018 0.00023 0.00024
69 4PY -0.00001 0.00008 0.00010 0.00018 0.00002
70 4PZ -0.00008 0.00013 -0.00019 -0.00035 0.00005
71 5PX 0.00010 0.00019 0.00018 0.00016 0.00003
72 5PY 0.00018 0.00035 0.00016 0.00023 0.00021
73 5PZ -0.00002 0.00005 -0.00003 -0.00021 0.00012
74 6 H 1S 0.00066 0.00037 0.00102 0.00431 0.00677
75 2S 0.00032 0.00120 -0.00004 0.00017 0.00286
76 3S -0.00015 0.00020 -0.00020 -0.00011 0.00031
77 4PX -0.00009 -0.00004 -0.00013 -0.00054 -0.00055
78 4PY 0.00000 0.00014 0.00004 0.00018 0.00027
79 4PZ 0.00007 0.00005 0.00019 0.00022 0.00019
80 5PX -0.00007 -0.00022 0.00005 0.00003 -0.00020
81 5PY 0.00036 0.00037 0.00024 -0.00017 -0.00001
82 5PZ 0.00007 0.00014 0.00008 0.00001 0.00024
56 57 58 59 60
56 4 H 1S 0.20703
57 2S 0.06527 0.03016
58 3S 0.00217 0.00264 0.00072
59 4PX 0.01828 0.00472 0.00009 0.00190
60 4PY -0.00575 -0.00173 -0.00011 -0.00046 0.00029
61 4PZ 0.00464 0.00111 0.00006 0.00041 -0.00020
62 5PX 0.00354 0.00220 0.00030 0.00036 0.00003
63 5PY 0.00110 -0.00066 -0.00005 0.00009 -0.00017
64 5PZ 0.00498 0.00235 0.00021 0.00029 -0.00021
65 5 H 1S 0.00406 -0.00482 -0.00036 0.00008 0.00189
66 2S -0.01257 -0.00459 -0.00012 -0.00099 0.00148
67 3S -0.00465 -0.00092 0.00011 -0.00027 0.00030
68 4PX 0.00153 0.00181 0.00048 0.00005 -0.00002
69 4PY -0.00066 -0.00032 0.00015 -0.00009 0.00000
70 4PZ 0.00037 0.00120 0.00020 0.00004 -0.00014
71 5PX -0.00102 0.00004 0.00020 -0.00013 0.00004
72 5PY -0.00431 -0.00017 0.00011 -0.00054 0.00018
73 5PZ 0.00677 0.00286 0.00031 0.00055 -0.00027
74 6 H 1S 0.02595 0.03190 0.00629 0.00095 -0.00107
75 2S 0.03190 0.02160 0.00248 0.00138 -0.00117
76 3S 0.00629 0.00248 0.00017 0.00029 -0.00034
77 4PX -0.00095 -0.00138 -0.00029 -0.00003 0.00005
78 4PY 0.00107 0.00117 0.00034 0.00005 -0.00013
79 4PZ 0.00107 0.00150 0.00045 0.00001 0.00000
80 5PX -0.00204 -0.00110 0.00011 0.00002 0.00005
81 5PY 0.00442 0.00200 -0.00011 0.00023 0.00004
82 5PZ 0.00450 0.00262 0.00038 0.00030 -0.00015
61 62 63 64 65
61 4PZ 0.00053
62 5PX -0.00004 0.00039
63 5PY -0.00006 -0.00024 0.00058
64 5PZ 0.00022 0.00006 -0.00006 0.00029
65 5 H 1S -0.00185 -0.00028 0.00467 -0.00229 0.20740
66 2S -0.00225 0.00056 0.00151 -0.00170 0.07531
67 3S -0.00048 0.00023 -0.00010 -0.00026 0.00300
68 4PX -0.00004 0.00019 0.00003 0.00012 0.00494
69 4PY -0.00007 -0.00007 0.00036 -0.00007 0.00775
70 4PZ 0.00005 0.00022 -0.00037 0.00014 -0.01760
71 5PX -0.00019 0.00005 0.00024 -0.00008 0.00561
72 5PY -0.00022 0.00003 -0.00017 -0.00001 0.00176
73 5PZ 0.00019 0.00020 0.00001 0.00024 -0.00462
74 6 H 1S 0.00107 0.00204 -0.00442 0.00450 -0.03268
75 2S 0.00150 0.00110 -0.00200 0.00262 -0.02533
76 3S 0.00045 -0.00011 0.00011 0.00038 -0.00105
77 4PX -0.00001 0.00002 0.00023 -0.00030 -0.00112
78 4PY 0.00000 0.00005 0.00004 0.00015 -0.00174
79 4PZ -0.00006 0.00017 0.00010 0.00007 0.00657
80 5PX -0.00017 0.00007 0.00018 -0.00020 0.00026
81 5PY -0.00010 0.00018 -0.00012 0.00006 0.00436
82 5PZ 0.00007 0.00020 -0.00006 0.00023 -0.00111
66 67 68 69 70
66 2S 0.03408
67 3S 0.00277 0.00063
68 4PX 0.00163 0.00019 0.00052
69 4PY 0.00277 0.00008 0.00026 0.00043
70 4PZ -0.00543 -0.00011 -0.00041 -0.00061 0.00180
71 5PX 0.00257 0.00022 0.00025 0.00032 -0.00035
72 5PY 0.00103 0.00024 0.00021 0.00003 -0.00021
73 5PZ -0.00187 -0.00020 0.00004 -0.00010 0.00057
74 6 H 1S -0.02504 0.00076 0.00656 -0.00151 -0.00123
75 2S -0.01579 -0.00133 0.00181 -0.00119 0.00134
76 3S -0.00208 -0.00059 0.00007 0.00004 0.00001
77 4PX 0.00105 -0.00010 -0.00056 0.00002 0.00065
78 4PY -0.00090 0.00002 0.00025 0.00005 0.00011
79 4PZ 0.00234 0.00020 0.00051 0.00034 -0.00051
80 5PX 0.00102 0.00026 0.00000 0.00013 0.00016
81 5PY 0.00194 0.00005 0.00004 -0.00001 -0.00028
82 5PZ -0.00065 -0.00003 0.00026 0.00000 0.00015
71 72 73 74 75
71 5PX 0.00030
72 5PY 0.00009 0.00036
73 5PZ -0.00004 -0.00020 0.00047
74 6 H 1S -0.00096 0.00456 0.00071 0.20703
75 2S -0.00093 0.00111 0.00164 0.06527 0.03016
76 3S -0.00009 -0.00012 0.00029 0.00217 0.00264
77 4PX 0.00005 -0.00044 0.00021 -0.01828 -0.00472
78 4PY 0.00007 0.00008 0.00015 0.00575 0.00173
79 4PZ 0.00031 0.00019 0.00001 0.00464 0.00111
80 5PX 0.00017 -0.00013 0.00004 -0.00354 -0.00220
81 5PY 0.00003 0.00011 0.00000 -0.00110 0.00066
82 5PZ 0.00004 0.00005 0.00026 0.00498 0.00235
76 77 78 79 80
76 3S 0.00072
77 4PX -0.00009 0.00190
78 4PY 0.00011 -0.00046 0.00029
79 4PZ 0.00006 -0.00041 0.00020 0.00053
80 5PX -0.00030 0.00036 0.00003 0.00004 0.00039
81 5PY 0.00005 0.00009 -0.00017 0.00006 -0.00024
82 5PZ 0.00021 -0.00029 0.00021 0.00022 -0.00006
81 82
81 5PY 0.00058
82 5PZ 0.00006 0.00029
Beta Density Matrix:
1 2 3 4 5
1 1 N 1S 1.03675
2 2S -0.06979 0.18557
3 3S -0.10284 0.18285 0.21865
4 4S -0.02131 0.03061 0.05141 0.02268
5 5PX -0.01298 0.02815 0.09230 0.02992 0.26076
6 5PY -0.01031 0.02232 0.03738 0.01762 0.02309
7 5PZ 0.01468 -0.03263 -0.10200 -0.05700 -0.04691
8 6PX -0.01637 0.03925 0.08244 0.02761 0.14785
9 6PY 0.01736 -0.01975 -0.00888 0.00727 0.02418
10 6PZ 0.01793 -0.04344 -0.09028 -0.04050 -0.06054
11 7PX -0.00304 0.00710 0.01641 0.00617 0.02573
12 7PY 0.00369 -0.00423 -0.00275 -0.00065 0.00762
13 7PZ 0.00236 -0.00559 -0.01512 -0.00758 -0.01786
14 8D 0 0.00071 -0.00118 -0.00166 -0.00136 0.00642
15 8D+1 -0.00094 0.00224 0.00396 0.00137 0.00426
16 8D-1 -0.00041 0.00107 0.00107 -0.00082 0.00350
17 8D+2 0.00095 -0.00135 -0.00176 0.00028 -0.00938
18 8D-2 0.00053 -0.00125 -0.00194 -0.00070 0.00118
19 9D 0 0.00496 -0.00817 -0.00869 -0.00012 -0.00826
20 9D+1 0.00159 -0.00365 -0.00001 0.00114 0.00848
21 9D-1 0.00195 -0.00311 -0.00171 0.00070 -0.00309
22 9D+2 0.00803 -0.01304 -0.01311 -0.00275 0.00440
23 9D-2 -0.00095 0.00141 0.00042 0.00029 -0.00637
24 2 N 1S 0.00195 -0.00378 0.02135 0.00859 -0.00035
25 2S -0.00378 0.00421 -0.03224 -0.01223 0.00072
26 3S 0.02135 -0.03224 -0.06933 -0.02426 0.00240
27 4S 0.00859 -0.01223 -0.02426 -0.01424 0.01107
28 5PX 0.00035 -0.00072 -0.00240 -0.01107 -0.00898
29 5PY -0.02420 0.05008 0.05191 0.00100 -0.00218
30 5PZ -0.00226 0.00387 0.01850 0.03605 -0.00109
31 6PX -0.00160 0.00234 0.00673 -0.00026 -0.00835
32 6PY 0.00722 -0.00234 -0.00861 -0.00576 -0.00788
33 6PZ -0.00371 0.00811 0.02023 0.02107 -0.00721
34 7PX -0.00034 0.00055 0.00117 0.00104 -0.00338
35 7PY 0.00243 -0.00267 -0.00693 -0.00382 -0.00362
36 7PZ -0.00105 0.00141 0.00372 0.00341 -0.00193
37 8D 0 0.00167 -0.00336 -0.00181 0.00218 0.00134
38 8D+1 -0.00041 0.00075 0.00117 0.00039 -0.00005
39 8D-1 0.00008 -0.00040 -0.00301 -0.00251 -0.00272
40 8D+2 0.00342 -0.00690 -0.00693 -0.00139 -0.00111
41 8D-2 -0.00102 0.00223 0.00508 0.00193 0.00905
42 9D 0 -0.00196 0.00261 0.00333 -0.00082 0.00285
43 9D+1 0.00018 -0.00044 -0.00210 -0.00040 -0.00198
44 9D-1 -0.00038 0.00153 -0.00016 0.00032 -0.00296
45 9D+2 -0.00342 0.00405 0.00759 0.00298 0.00100
46 9D-2 -0.00039 0.00052 0.00093 -0.00076 0.00542
47 3 H 1S -0.03416 0.07010 0.03291 -0.02117 0.04659
48 2S -0.00128 0.00776 -0.00589 -0.01297 0.01741
49 3S 0.00078 -0.00125 -0.00290 -0.00131 -0.00316
50 4PX 0.00121 -0.00200 0.00181 0.00182 0.00884
51 4PY 0.00153 -0.00302 -0.00071 0.00140 -0.00019
52 4PZ 0.00632 -0.01229 -0.01000 -0.00030 -0.00477
53 5PX 0.00019 -0.00061 0.00160 0.00182 0.00163
54 5PY -0.00010 -0.00157 -0.00134 -0.00014 0.00421
55 5PZ 0.00144 -0.00499 -0.00620 -0.00174 -0.00450
56 4 H 1S -0.03480 0.07242 0.03918 0.00724 -0.18431
57 2S 0.00232 0.00163 -0.00543 -0.00034 -0.06421
58 3S -0.00024 0.00086 0.00077 -0.00002 -0.00169
59 4PX -0.00649 0.01271 0.01030 0.00183 -0.01207
60 4PY 0.00088 -0.00183 0.00007 0.00065 0.00713
61 4PZ -0.00105 0.00171 -0.00217 -0.00209 -0.00734
62 5PX 0.00020 0.00212 0.00354 0.00127 0.00002
63 5PY -0.00194 0.00218 0.00186 0.00112 -0.00191
64 5PZ 0.00072 -0.00124 -0.00331 -0.00145 -0.00725
65 5 H 1S 0.00181 -0.00536 -0.00287 0.03144 0.01453
66 2S 0.00316 -0.00243 0.01420 0.02000 0.03219
67 3S -0.00018 0.00136 0.00541 0.00265 0.01015
68 4PX -0.00001 -0.00004 -0.00034 0.00047 -0.00053
69 4PY -0.00045 0.00046 0.00042 0.00117 0.00053
70 4PZ -0.00033 0.00100 0.00289 -0.00121 -0.00063
71 5PX -0.00001 0.00013 0.00143 0.00158 0.00205
72 5PY 0.00272 -0.00550 -0.00447 -0.00038 0.00335
73 5PZ -0.00182 0.00248 0.00188 -0.00015 -0.00681
74 6 H 1S 0.00741 -0.01681 -0.04520 -0.02707 -0.02615
75 2S 0.01175 -0.02143 -0.03687 -0.01519 -0.04838
76 3S 0.00149 -0.00304 -0.00714 -0.00259 -0.01237
77 4PX -0.00038 0.00111 0.00412 0.00210 0.00058
78 4PY -0.00053 0.00088 0.00030 -0.00047 -0.00109
79 4PZ 0.00002 -0.00011 -0.00016 0.00085 -0.00014
80 5PX -0.00307 0.00539 0.00749 0.00201 0.00580
81 5PY 0.00238 -0.00409 -0.00319 0.00094 -0.00433
82 5PZ -0.00005 0.00019 -0.00041 -0.00026 -0.00446
6 7 8 9 10
6 5PY 0.18801
7 5PZ -0.02467 0.26584
8 6PX 0.03241 -0.06295 0.09227
9 6PY 0.09791 -0.03006 0.02249 0.06445
10 6PZ -0.03082 0.15532 -0.05807 -0.02264 0.09882
11 7PX 0.00222 -0.01814 0.01673 0.00244 -0.01390
12 7PY 0.01257 -0.00268 0.00492 0.00931 -0.00231
13 7PZ -0.00684 0.02504 -0.01367 -0.00533 0.01696
14 8D 0 0.00689 0.01062 0.00249 0.00312 0.00469
15 8D+1 0.00231 -0.00381 0.00312 0.00125 -0.00298
16 8D-1 0.00479 0.00122 0.00216 0.00280 0.00005
17 8D+2 0.01156 -0.00163 -0.00399 0.00538 -0.00046
18 8D-2 -0.00304 0.00346 -0.00007 -0.00126 0.00194
19 9D 0 0.00008 -0.00427 -0.00455 0.00205 -0.00058
20 9D+1 -0.00078 -0.00707 0.00492 0.00137 -0.00434
21 9D-1 0.00357 -0.00703 -0.00077 0.00287 -0.00335
22 9D+2 -0.00031 0.00470 0.00042 0.00308 0.00369
23 9D-2 -0.00596 -0.00127 -0.00346 -0.00383 0.00007
24 2 N 1S 0.02420 -0.00226 0.00160 -0.00722 -0.00371
25 2S -0.05008 0.00387 -0.00234 0.00234 0.00811
26 3S -0.05191 0.01850 -0.00673 0.00861 0.02023
27 4S -0.00100 0.03605 0.00026 0.00576 0.02107
28 5PX -0.00218 0.00109 -0.00835 -0.00788 0.00721
29 5PY -0.15861 0.00556 -0.01005 -0.10587 0.00673
30 5PZ -0.00556 -0.00923 0.00150 -0.01238 -0.01176
31 6PX -0.01005 -0.00150 -0.00654 -0.01452 0.00209
32 6PY -0.10587 0.01238 -0.01452 -0.05854 0.01450
33 6PZ -0.00673 -0.01176 -0.00209 -0.01450 -0.00954
34 7PX 0.00184 -0.00062 -0.00175 -0.00070 -0.00005
35 7PY -0.01525 0.01291 -0.00507 -0.00871 0.00887
36 7PZ -0.00314 -0.00602 -0.00048 -0.00304 -0.00333
37 8D 0 0.00598 -0.00178 0.00122 0.00400 -0.00160
38 8D+1 -0.00093 -0.00015 -0.00005 -0.00112 -0.00013
39 8D-1 -0.00461 0.00970 -0.00311 -0.00364 0.00602
40 8D+2 0.00968 0.00054 -0.00069 0.00661 0.00090
41 8D-2 -0.00130 -0.00299 0.00528 -0.00077 -0.00300
42 9D 0 0.00466 0.00393 0.00146 0.00058 0.00142
43 9D+1 -0.00052 0.00241 -0.00146 0.00001 0.00172
44 9D-1 -0.00438 0.00290 -0.00201 -0.00273 0.00178
45 9D+2 0.00639 -0.00386 0.00193 0.00088 -0.00355
46 9D-2 -0.00589 0.00151 0.00216 -0.00310 0.00073
47 3 H 1S 0.05956 0.17838 0.01421 0.00774 0.08021
48 2S 0.01981 0.07156 0.00282 0.00519 0.03490
49 3S 0.00187 0.00346 -0.00197 0.00126 0.00223
50 4PX -0.00048 -0.00751 0.00535 0.00115 -0.00489
51 4PY 0.00240 -0.00893 0.00090 0.00259 -0.00464
52 4PZ -0.00762 -0.01058 -0.00305 -0.00111 -0.00329
53 5PX 0.00212 -0.00771 0.00192 0.00196 -0.00447
54 5PY -0.00342 -0.00104 0.00191 -0.00045 -0.00051
55 5PZ -0.00421 0.00028 -0.00332 -0.00125 0.00175
56 4 H 1S 0.04705 -0.04221 -0.08105 0.00354 -0.01263
57 2S 0.01663 -0.01613 -0.03092 0.00330 -0.00206
58 3S -0.00200 0.00079 -0.00120 -0.00211 0.00074
59 4PX 0.00637 -0.00465 -0.00400 0.00067 -0.00296
60 4PY 0.00318 -0.00027 0.00388 0.00241 -0.00103
61 4PZ 0.00006 0.00942 -0.00486 -0.00142 0.00580
62 5PX 0.00522 -0.00308 0.00094 0.00184 -0.00226
63 5PY -0.00714 -0.00286 -0.00090 -0.00375 -0.00132
64 5PZ -0.00084 0.00193 -0.00431 -0.00070 0.00224
65 5 H 1S 0.03105 -0.02999 0.01568 0.03193 -0.02425
66 2S 0.01761 -0.03866 0.02370 0.01570 -0.02786
67 3S 0.00352 -0.00774 0.00670 0.00259 -0.00578
68 4PX 0.00009 -0.00090 -0.00021 0.00033 -0.00036
69 4PY -0.00328 -0.00062 0.00022 -0.00150 -0.00045
70 4PZ -0.00236 -0.00034 -0.00060 -0.00356 0.00012
71 5PX -0.00204 -0.00335 0.00138 -0.00083 -0.00211
72 5PY 0.00097 -0.00122 0.00141 0.00216 -0.00037
73 5PZ -0.00136 -0.00065 -0.00346 -0.00244 0.00027
74 6 H 1S 0.01747 0.01648 -0.01822 0.02323 0.02043
75 2S 0.00783 0.01817 -0.03014 0.00528 0.01970
76 3S -0.00401 0.00683 -0.00800 -0.00270 0.00577
77 4PX -0.00134 -0.00007 0.00042 -0.00317 -0.00085
78 4PY -0.00332 -0.00084 -0.00073 -0.00178 0.00000
79 4PZ -0.00027 -0.00095 -0.00001 0.00009 -0.00050
80 5PX -0.00199 -0.00322 0.00383 -0.00209 -0.00304
81 5PY 0.00624 -0.00469 -0.00157 0.00415 -0.00213
82 5PZ -0.00013 -0.00107 -0.00229 -0.00051 0.00005
11 12 13 14 15
11 7PX 0.00334
12 7PY 0.00062 0.00192
13 7PZ -0.00293 -0.00059 0.00328
14 8D 0 -0.00003 0.00064 0.00044 0.00102
15 8D+1 0.00059 0.00019 -0.00059 0.00003 0.00013
16 8D-1 0.00023 0.00083 0.00001 0.00039 0.00008
17 8D+2 -0.00084 0.00045 0.00013 0.00014 -0.00001
18 8D-2 0.00001 0.00004 0.00027 0.00013 -0.00006
19 9D 0 -0.00063 0.00003 0.00000 -0.00043 -0.00013
20 9D+1 0.00107 0.00045 -0.00094 -0.00007 0.00015
21 9D-1 0.00004 0.00042 -0.00043 -0.00024 0.00004
22 9D+2 -0.00010 0.00082 0.00030 0.00042 -0.00010
23 9D-2 -0.00036 -0.00068 0.00025 -0.00047 -0.00011
24 2 N 1S 0.00034 -0.00243 -0.00105 0.00167 0.00041
25 2S -0.00055 0.00267 0.00141 -0.00336 -0.00075
26 3S -0.00117 0.00693 0.00372 -0.00181 -0.00117
27 4S -0.00104 0.00382 0.00341 0.00218 -0.00039
28 5PX -0.00338 -0.00362 0.00193 -0.00134 -0.00005
29 5PY 0.00184 -0.01525 0.00314 -0.00598 -0.00093
30 5PZ 0.00062 -0.01291 -0.00602 -0.00178 0.00015
31 6PX -0.00175 -0.00507 0.00048 -0.00122 -0.00005
32 6PY -0.00070 -0.00871 0.00304 -0.00400 -0.00112
33 6PZ 0.00005 -0.00887 -0.00333 -0.00160 0.00013
34 7PX -0.00047 -0.00099 -0.00008 -0.00019 0.00000
35 7PY -0.00099 -0.00119 0.00156 -0.00013 -0.00033
36 7PZ 0.00008 -0.00156 -0.00072 -0.00061 0.00004
37 8D 0 0.00019 0.00013 -0.00061 0.00019 0.00006
38 8D+1 0.00000 -0.00033 -0.00004 -0.00006 0.00000
39 8D-1 -0.00073 -0.00043 0.00109 0.00022 -0.00017
40 8D+2 -0.00043 0.00095 0.00007 0.00038 0.00001
41 8D-2 0.00103 -0.00011 -0.00078 0.00007 0.00016
42 9D 0 0.00001 0.00024 0.00025 0.00050 0.00007
43 9D+1 -0.00040 -0.00030 0.00022 -0.00007 -0.00006
44 9D-1 -0.00032 -0.00068 0.00028 -0.00018 -0.00010
45 9D+2 0.00044 -0.00019 -0.00064 0.00019 0.00016
46 9D-2 0.00039 -0.00024 0.00004 -0.00002 0.00001
47 3 H 1S -0.00427 0.00325 0.01124 0.01196 -0.00025
48 2S -0.00189 0.00290 0.00511 0.00499 -0.00030
49 3S -0.00041 0.00047 0.00049 0.00021 -0.00008
50 4PX 0.00114 0.00026 -0.00107 -0.00010 0.00017
51 4PY 0.00037 0.00029 -0.00076 -0.00033 0.00009
52 4PZ -0.00003 -0.00014 -0.00040 -0.00086 -0.00011
53 5PX 0.00049 0.00011 -0.00081 -0.00026 0.00011
54 5PY 0.00036 0.00001 -0.00023 -0.00012 0.00002
55 5PZ -0.00055 -0.00016 0.00043 -0.00030 -0.00013
56 4 H 1S -0.01343 -0.00486 0.00459 -0.00641 -0.00101
57 2S -0.00531 -0.00184 0.00170 -0.00220 -0.00047
58 3S -0.00026 -0.00062 0.00015 -0.00015 -0.00003
59 4PX -0.00067 -0.00031 0.00005 -0.00043 0.00004
60 4PY 0.00060 0.00042 -0.00047 0.00034 0.00011
61 4PZ -0.00110 -0.00026 0.00116 0.00022 -0.00018
62 5PX 0.00012 0.00003 -0.00038 0.00005 0.00010
63 5PY 0.00011 -0.00072 -0.00016 -0.00052 -0.00004
64 5PZ -0.00080 -0.00017 0.00062 -0.00017 -0.00013
65 5 H 1S 0.00274 -0.00265 -0.00826 -0.00116 0.00058
66 2S 0.00486 -0.00043 -0.00690 -0.00054 0.00093
67 3S 0.00126 0.00032 -0.00128 0.00004 0.00025
68 4PX -0.00010 -0.00028 -0.00014 -0.00015 0.00000
69 4PY 0.00011 -0.00054 -0.00022 -0.00021 -0.00001
70 4PZ 0.00002 -0.00012 0.00034 0.00003 0.00001
71 5PX 0.00036 -0.00040 -0.00050 -0.00022 0.00005
72 5PY 0.00020 0.00035 -0.00025 0.00008 0.00002
73 5PZ -0.00053 -0.00052 0.00035 -0.00027 -0.00006
74 6 H 1S -0.00612 0.00461 0.00490 -0.00061 -0.00060
75 2S -0.00636 0.00065 0.00485 -0.00039 -0.00090
76 3S -0.00148 -0.00055 0.00128 -0.00020 -0.00029
77 4PX 0.00031 -0.00065 -0.00021 0.00012 0.00003
78 4PY -0.00009 -0.00027 0.00010 -0.00025 -0.00003
79 4PZ -0.00004 -0.00038 -0.00021 -0.00015 0.00000
80 5PX 0.00081 -0.00037 -0.00061 -0.00008 0.00014
81 5PY -0.00023 0.00034 -0.00034 -0.00008 0.00002
82 5PZ -0.00040 -0.00025 0.00017 -0.00022 -0.00004
16 17 18 19 20
16 8D-1 0.00052
17 8D+2 0.00011 0.00127
18 8D-2 0.00010 -0.00031 0.00042
19 9D 0 -0.00028 0.00041 0.00000 0.00093
20 9D+1 0.00011 -0.00032 0.00008 0.00005 0.00059
21 9D-1 0.00009 0.00046 -0.00004 0.00042 0.00018
22 9D+2 0.00019 -0.00020 0.00021 0.00036 0.00042
23 9D-2 -0.00026 -0.00012 0.00020 0.00021 -0.00014
24 2 N 1S -0.00008 0.00342 -0.00102 -0.00196 -0.00018
25 2S 0.00040 -0.00690 0.00223 0.00261 0.00044
26 3S 0.00301 -0.00693 0.00508 0.00333 0.00210
27 4S 0.00251 -0.00139 0.00193 -0.00082 0.00040
28 5PX -0.00272 0.00111 -0.00905 -0.00285 -0.00198
29 5PY -0.00461 -0.00968 0.00130 -0.00466 -0.00052
30 5PZ -0.00970 0.00054 -0.00299 0.00393 -0.00241
31 6PX -0.00311 0.00069 -0.00528 -0.00146 -0.00146
32 6PY -0.00364 -0.00661 0.00077 -0.00058 0.00001
33 6PZ -0.00602 0.00090 -0.00300 0.00142 -0.00172
34 7PX -0.00073 0.00043 -0.00103 -0.00001 -0.00040
35 7PY -0.00043 -0.00095 0.00011 -0.00024 -0.00030
36 7PZ -0.00109 0.00007 -0.00078 0.00025 -0.00022
37 8D 0 -0.00022 0.00038 0.00007 0.00050 0.00007
38 8D+1 -0.00017 -0.00001 -0.00016 -0.00007 -0.00006
39 8D-1 -0.00004 -0.00022 0.00006 -0.00029 -0.00029
40 8D+2 0.00022 0.00074 -0.00043 0.00028 0.00003
41 8D-2 -0.00006 -0.00043 0.00006 -0.00028 0.00029
42 9D 0 0.00029 0.00028 -0.00028 -0.00062 -0.00012
43 9D+1 -0.00029 -0.00003 -0.00029 0.00012 -0.00022
44 9D-1 -0.00034 -0.00025 0.00015 0.00014 -0.00022
45 9D+2 -0.00002 0.00060 -0.00005 -0.00016 -0.00004
46 9D-2 -0.00004 -0.00063 -0.00006 -0.00040 0.00015
47 3 H 1S 0.00476 -0.00043 0.00200 -0.00916 -0.00520
48 2S 0.00275 -0.00021 0.00195 -0.00292 -0.00115
49 3S 0.00034 0.00019 0.00038 0.00011 -0.00005
50 4PX 0.00000 -0.00032 0.00000 0.00002 0.00052
51 4PY -0.00005 0.00027 -0.00016 0.00040 0.00028
52 4PZ -0.00035 -0.00008 -0.00002 0.00091 0.00053
53 5PX -0.00012 0.00014 -0.00020 0.00024 0.00021
54 5PY -0.00009 -0.00047 -0.00003 0.00001 0.00020
55 5PZ -0.00017 -0.00007 -0.00017 0.00027 -0.00001
56 4 H 1S -0.00192 0.01066 -0.00385 0.00403 -0.00741
57 2S -0.00134 0.00432 -0.00268 0.00194 -0.00218
58 3S -0.00035 0.00001 -0.00043 -0.00012 -0.00020
59 4PX 0.00000 0.00084 -0.00031 -0.00002 -0.00067
60 4PY 0.00013 -0.00007 0.00004 -0.00009 0.00025
61 4PZ 0.00003 0.00021 0.00005 -0.00010 -0.00051
62 5PX -0.00003 0.00044 -0.00034 -0.00008 -0.00008
63 5PY -0.00035 -0.00044 0.00018 0.00018 -0.00001
64 5PZ -0.00007 0.00025 -0.00016 0.00016 -0.00025
65 5 H 1S -0.00528 0.00022 0.00011 0.00649 -0.00033
66 2S -0.00193 -0.00006 -0.00025 0.00207 0.00136
67 3S 0.00002 -0.00012 -0.00020 -0.00015 0.00040
68 4PX -0.00030 0.00001 -0.00035 0.00012 -0.00011
69 4PY -0.00038 -0.00028 0.00001 0.00018 -0.00003
70 4PZ 0.00027 0.00012 -0.00011 -0.00057 0.00007
71 5PX -0.00032 -0.00019 -0.00009 0.00013 0.00009
72 5PY -0.00001 -0.00004 -0.00013 0.00018 0.00025
73 5PZ -0.00015 0.00029 -0.00021 -0.00005 -0.00027
74 6 H 1S 0.00116 0.00094 -0.00603 -0.00034 -0.00158
75 2S 0.00003 0.00259 -0.00224 0.00108 -0.00165
76 3S -0.00023 0.00023 0.00001 0.00033 -0.00046
77 4PX -0.00017 0.00012 0.00038 -0.00010 0.00004
78 4PY -0.00013 -0.00019 -0.00021 -0.00008 -0.00005
79 4PZ -0.00037 -0.00002 -0.00030 0.00015 -0.00010
80 5PX -0.00010 -0.00035 -0.00001 -0.00036 0.00011
81 5PY -0.00005 0.00069 -0.00012 0.00057 0.00003
82 5PZ -0.00016 0.00022 -0.00030 0.00008 -0.00017
21 22 23 24 25
21 9D-1 0.00047
22 9D+2 0.00008 0.00129
23 9D-2 0.00005 -0.00037 0.00054
24 2 N 1S 0.00038 -0.00342 -0.00039 1.03675
25 2S -0.00153 0.00405 0.00052 -0.06979 0.18557
26 3S 0.00016 0.00759 0.00093 -0.10284 0.18285
27 4S -0.00032 0.00298 -0.00076 -0.02131 0.03061
28 5PX -0.00296 -0.00100 -0.00542 0.01298 -0.02815
29 5PY -0.00438 -0.00639 0.00589 0.01031 -0.02232
30 5PZ -0.00290 -0.00386 0.00151 0.01468 -0.03263
31 6PX -0.00201 -0.00193 -0.00216 0.01637 -0.03925
32 6PY -0.00273 -0.00088 0.00310 -0.01736 0.01975
33 6PZ -0.00178 -0.00355 0.00073 0.01793 -0.04344
34 7PX -0.00032 -0.00044 -0.00039 0.00304 -0.00710
35 7PY -0.00068 0.00019 0.00024 -0.00369 0.00423
36 7PZ -0.00028 -0.00064 0.00004 0.00236 -0.00559
37 8D 0 0.00018 0.00019 -0.00002 0.00071 -0.00118
38 8D+1 -0.00010 -0.00016 -0.00001 0.00094 -0.00224
39 8D-1 -0.00034 0.00002 0.00004 0.00041 -0.00107
40 8D+2 0.00025 0.00060 -0.00063 0.00095 -0.00135
41 8D-2 -0.00015 -0.00005 -0.00006 0.00053 -0.00125
42 9D 0 -0.00014 -0.00016 -0.00040 0.00496 -0.00817
43 9D+1 -0.00022 0.00004 -0.00015 -0.00159 0.00365
44 9D-1 -0.00021 -0.00020 0.00032 -0.00195 0.00311
45 9D+2 0.00020 -0.00064 0.00011 0.00803 -0.01304
46 9D-2 -0.00032 0.00011 -0.00012 -0.00095 0.00141
47 3 H 1S -0.00623 -0.00068 -0.00390 0.00181 -0.00536
48 2S -0.00156 0.00137 -0.00124 0.00316 -0.00243
49 3S 0.00019 0.00018 0.00014 -0.00018 0.00136
50 4PX 0.00011 0.00026 -0.00014 0.00001 0.00004
51 4PY 0.00038 0.00011 -0.00003 0.00045 -0.00046
52 4PZ 0.00053 0.00058 0.00029 -0.00033 0.00100
53 5PX 0.00020 -0.00003 -0.00007 0.00001 -0.00013
54 5PY -0.00015 0.00030 -0.00012 -0.00272 0.00550
55 5PZ 0.00002 0.00028 0.00000 -0.00182 0.00248
56 4 H 1S 0.00335 -0.01074 0.00418 0.00741 -0.01681
57 2S 0.00127 -0.00246 0.00042 0.01175 -0.02143
58 3S -0.00023 -0.00025 -0.00011 0.00149 -0.00304
59 4PX 0.00019 -0.00127 0.00031 0.00038 -0.00111
60 4PY -0.00001 0.00033 -0.00027 0.00053 -0.00088
61 4PZ -0.00019 -0.00018 0.00010 0.00002 -0.00011
62 5PX 0.00008 -0.00029 -0.00019 0.00307 -0.00539
63 5PY -0.00008 -0.00029 0.00045 -0.00238 0.00409
64 5PZ 0.00004 -0.00006 0.00006 -0.00005 0.00019
65 5 H 1S -0.00039 0.00070 0.00067 -0.03416 0.07010
66 2S 0.00041 0.00018 -0.00017 -0.00128 0.00776
67 3S 0.00004 0.00004 -0.00032 0.00078 -0.00125
68 4PX -0.00014 -0.00003 -0.00016 -0.00121 0.00200
69 4PY -0.00016 -0.00008 0.00016 -0.00153 0.00302
70 4PZ 0.00008 -0.00032 0.00003 0.00632 -0.01229
71 5PX -0.00007 -0.00008 0.00007 -0.00019 0.00061
72 5PY 0.00005 0.00052 -0.00029 0.00010 0.00157
73 5PZ 0.00004 -0.00051 0.00020 0.00144 -0.00499
74 6 H 1S -0.00130 0.00348 -0.00573 -0.03480 0.07242
75 2S 0.00035 0.00095 -0.00120 0.00232 0.00163
76 3S -0.00004 -0.00004 0.00030 -0.00024 0.00086
77 4PX 0.00010 -0.00047 0.00048 0.00649 -0.01271
78 4PY -0.00012 -0.00009 -0.00003 -0.00088 0.00183
79 4PZ -0.00015 -0.00005 -0.00010 -0.00105 0.00171
80 5PX -0.00017 -0.00040 0.00007 -0.00020 -0.00212
81 5PY 0.00042 0.00012 -0.00002 0.00194 -0.00218
82 5PZ 0.00001 -0.00019 -0.00002 0.00072 -0.00124
26 27 28 29 30
26 3S 0.21865
27 4S 0.05141 0.02268
28 5PX -0.09230 -0.02992 0.26076
29 5PY -0.03738 -0.01762 0.02309 0.18801
30 5PZ -0.10200 -0.05700 0.04691 0.02467 0.26584
31 6PX -0.08244 -0.02761 0.14785 0.03241 0.06295
32 6PY 0.00888 -0.00727 0.02418 0.09791 0.03006
33 6PZ -0.09028 -0.04050 0.06054 0.03082 0.15532
34 7PX -0.01641 -0.00617 0.02573 0.00222 0.01814
35 7PY 0.00275 0.00065 0.00762 0.01257 0.00268
36 7PZ -0.01512 -0.00758 0.01786 0.00684 0.02504
37 8D 0 -0.00166 -0.00136 -0.00642 -0.00689 0.01062
38 8D+1 -0.00396 -0.00137 0.00426 0.00231 0.00381
39 8D-1 -0.00107 0.00082 0.00350 0.00479 -0.00122
40 8D+2 -0.00176 0.00028 0.00938 -0.01156 -0.00163
41 8D-2 -0.00194 -0.00070 -0.00118 0.00304 0.00346
42 9D 0 -0.00869 -0.00012 0.00826 -0.00008 -0.00427
43 9D+1 0.00001 -0.00114 0.00848 -0.00078 0.00707
44 9D-1 0.00171 -0.00070 -0.00309 0.00357 0.00703
45 9D+2 -0.01311 -0.00275 -0.00440 0.00031 0.00470
46 9D-2 0.00042 0.00029 0.00637 0.00596 -0.00127
47 3 H 1S -0.00287 0.03144 -0.01453 -0.03105 -0.02999
48 2S 0.01420 0.02000 -0.03219 -0.01761 -0.03866
49 3S 0.00541 0.00265 -0.01015 -0.00352 -0.00774
50 4PX 0.00034 -0.00047 -0.00053 0.00009 0.00090
51 4PY -0.00042 -0.00117 0.00053 -0.00328 0.00062
52 4PZ 0.00289 -0.00121 0.00063 0.00236 -0.00034
53 5PX -0.00143 -0.00158 0.00205 -0.00204 0.00335
54 5PY 0.00447 0.00038 0.00335 0.00097 0.00122
55 5PZ 0.00188 -0.00015 0.00681 0.00136 -0.00065
56 4 H 1S -0.04520 -0.02707 0.02615 -0.01747 0.01648
57 2S -0.03687 -0.01519 0.04838 -0.00783 0.01817
58 3S -0.00714 -0.00259 0.01237 0.00401 0.00683
59 4PX -0.00412 -0.00210 0.00058 -0.00134 0.00007
60 4PY -0.00030 0.00047 -0.00109 -0.00332 0.00084
61 4PZ -0.00016 0.00085 0.00014 0.00027 -0.00095
62 5PX -0.00749 -0.00201 0.00580 -0.00199 0.00322
63 5PY 0.00319 -0.00094 -0.00433 0.00624 0.00469
64 5PZ -0.00041 -0.00026 0.00446 0.00013 -0.00107
65 5 H 1S 0.03291 -0.02117 -0.04659 -0.05956 0.17838
66 2S -0.00589 -0.01297 -0.01741 -0.01981 0.07156
67 3S -0.00290 -0.00131 0.00316 -0.00187 0.00346
68 4PX -0.00181 -0.00182 0.00884 -0.00048 0.00751
69 4PY 0.00071 -0.00140 -0.00019 0.00240 0.00893
70 4PZ -0.01000 -0.00030 0.00477 0.00762 -0.01058
71 5PX -0.00160 -0.00182 0.00163 0.00212 0.00771
72 5PY 0.00134 0.00014 0.00421 -0.00342 0.00104
73 5PZ -0.00620 -0.00174 0.00450 0.00421 0.00028
74 6 H 1S 0.03918 0.00724 0.18431 -0.04705 -0.04221
75 2S -0.00543 -0.00034 0.06421 -0.01663 -0.01613
76 3S 0.00077 -0.00002 0.00169 0.00200 0.00079
77 4PX -0.01030 -0.00183 -0.01207 0.00637 0.00465
78 4PY -0.00007 -0.00065 0.00713 0.00318 0.00027
79 4PZ -0.00217 -0.00209 0.00734 -0.00006 0.00942
80 5PX -0.00354 -0.00127 0.00002 0.00522 0.00308
81 5PY -0.00186 -0.00112 -0.00191 -0.00714 0.00286
82 5PZ -0.00331 -0.00145 0.00725 0.00084 0.00193
31 32 33 34 35
31 6PX 0.09227
32 6PY 0.02249 0.06445
33 6PZ 0.05807 0.02264 0.09882
34 7PX 0.01673 0.00244 0.01390 0.00334
35 7PY 0.00492 0.00931 0.00231 0.00062 0.00192
36 7PZ 0.01367 0.00533 0.01696 0.00293 0.00059
37 8D 0 -0.00249 -0.00312 0.00469 0.00003 -0.00064
38 8D+1 0.00312 0.00125 0.00298 0.00059 0.00019
39 8D-1 0.00216 0.00280 -0.00005 0.00023 0.00083
40 8D+2 0.00399 -0.00538 -0.00046 0.00084 -0.00045
41 8D-2 0.00007 0.00126 0.00194 -0.00001 -0.00004
42 9D 0 0.00455 -0.00205 -0.00058 0.00063 -0.00003
43 9D+1 0.00492 0.00137 0.00434 0.00107 0.00045
44 9D-1 -0.00077 0.00287 0.00335 0.00004 0.00042
45 9D+2 -0.00042 -0.00308 0.00369 0.00010 -0.00082
46 9D-2 0.00346 0.00383 0.00007 0.00036 0.00068
47 3 H 1S -0.01568 -0.03193 -0.02425 -0.00274 0.00265
48 2S -0.02370 -0.01570 -0.02786 -0.00486 0.00043
49 3S -0.00670 -0.00259 -0.00578 -0.00126 -0.00032
50 4PX -0.00021 0.00033 0.00036 -0.00010 -0.00028
51 4PY 0.00022 -0.00150 0.00045 0.00011 -0.00054
52 4PZ 0.00060 0.00356 0.00012 -0.00002 0.00012
53 5PX 0.00138 -0.00083 0.00211 0.00036 -0.00040
54 5PY 0.00141 0.00216 0.00037 0.00020 0.00035
55 5PZ 0.00346 0.00244 0.00027 0.00053 0.00052
56 4 H 1S 0.01822 -0.02323 0.02043 0.00612 -0.00461
57 2S 0.03014 -0.00528 0.01970 0.00636 -0.00065
58 3S 0.00800 0.00270 0.00577 0.00148 0.00055
59 4PX 0.00042 -0.00317 0.00085 0.00031 -0.00065
60 4PY -0.00073 -0.00178 0.00000 -0.00009 -0.00027
61 4PZ 0.00001 -0.00009 -0.00050 0.00004 0.00038
62 5PX 0.00383 -0.00209 0.00304 0.00081 -0.00037
63 5PY -0.00157 0.00415 0.00213 -0.00023 0.00034
64 5PZ 0.00229 0.00051 0.00005 0.00040 0.00025
65 5 H 1S -0.01421 -0.00774 0.08021 0.00427 -0.00325
66 2S -0.00282 -0.00519 0.03490 0.00189 -0.00290
67 3S 0.00197 -0.00126 0.00223 0.00041 -0.00047
68 4PX 0.00535 0.00115 0.00489 0.00114 0.00026
69 4PY 0.00090 0.00259 0.00464 0.00037 0.00029
70 4PZ 0.00305 0.00111 -0.00329 0.00003 0.00014
71 5PX 0.00192 0.00196 0.00447 0.00049 0.00011
72 5PY 0.00191 -0.00045 0.00051 0.00036 0.00001
73 5PZ 0.00332 0.00125 0.00175 0.00055 0.00016
74 6 H 1S 0.08105 -0.00354 -0.01263 0.01343 0.00486
75 2S 0.03092 -0.00330 -0.00206 0.00531 0.00184
76 3S 0.00120 0.00211 0.00074 0.00026 0.00062
77 4PX -0.00400 0.00067 0.00296 -0.00067 -0.00031
78 4PY 0.00388 0.00241 0.00103 0.00060 0.00042
79 4PZ 0.00486 0.00142 0.00580 0.00110 0.00026
80 5PX 0.00094 0.00184 0.00226 0.00012 0.00003
81 5PY -0.00090 -0.00375 0.00132 0.00011 -0.00072
82 5PZ 0.00431 0.00070 0.00224 0.00080 0.00017
36 37 38 39 40
36 7PZ 0.00328
37 8D 0 0.00044 0.00102
38 8D+1 0.00059 -0.00003 0.00013
39 8D-1 -0.00001 -0.00039 0.00008 0.00052
40 8D+2 0.00013 0.00014 0.00001 -0.00011 0.00127
41 8D-2 0.00027 0.00013 0.00006 -0.00010 -0.00031
42 9D 0 0.00000 -0.00043 0.00013 0.00028 0.00041
43 9D+1 0.00094 0.00007 0.00015 0.00011 0.00032
44 9D-1 0.00043 0.00024 0.00004 0.00009 -0.00046
45 9D+2 0.00030 0.00042 0.00010 -0.00019 -0.00020
46 9D-2 0.00025 -0.00047 0.00011 0.00026 -0.00012
47 3 H 1S -0.00826 -0.00116 -0.00058 0.00528 0.00022
48 2S -0.00690 -0.00054 -0.00093 0.00193 -0.00006
49 3S -0.00128 0.00004 -0.00025 -0.00002 -0.00012
50 4PX 0.00014 0.00015 0.00000 -0.00030 -0.00001
51 4PY 0.00022 0.00021 -0.00001 -0.00038 0.00028
52 4PZ 0.00034 0.00003 -0.00001 -0.00027 0.00012
53 5PX 0.00050 0.00022 0.00005 -0.00032 0.00019
54 5PY 0.00025 -0.00008 0.00002 -0.00001 0.00004
55 5PZ 0.00035 -0.00027 0.00006 0.00015 0.00029
56 4 H 1S 0.00490 -0.00061 0.00060 -0.00116 0.00094
57 2S 0.00485 -0.00039 0.00090 -0.00003 0.00259
58 3S 0.00128 -0.00020 0.00029 0.00023 0.00023
59 4PX 0.00021 -0.00012 0.00003 -0.00017 -0.00012
60 4PY -0.00010 0.00025 -0.00003 -0.00013 0.00019
61 4PZ -0.00021 -0.00015 0.00000 0.00037 -0.00002
62 5PX 0.00061 0.00008 0.00014 -0.00010 0.00035
63 5PY 0.00034 0.00008 0.00002 -0.00005 -0.00069
64 5PZ 0.00017 -0.00022 0.00004 0.00016 0.00022
65 5 H 1S 0.01124 0.01196 0.00025 -0.00476 -0.00043
66 2S 0.00511 0.00499 0.00030 -0.00275 -0.00021
67 3S 0.00049 0.00021 0.00008 -0.00034 0.00019
68 4PX 0.00107 0.00010 0.00017 0.00000 0.00032
69 4PY 0.00076 0.00033 0.00009 -0.00005 -0.00027
70 4PZ -0.00040 -0.00086 0.00011 0.00035 -0.00008
71 5PX 0.00081 0.00026 0.00011 -0.00012 -0.00014
72 5PY 0.00023 0.00012 0.00002 -0.00009 0.00047
73 5PZ 0.00043 -0.00030 0.00013 0.00017 -0.00007
74 6 H 1S 0.00459 -0.00641 0.00101 0.00192 0.01066
75 2S 0.00170 -0.00220 0.00047 0.00134 0.00432
76 3S 0.00015 -0.00015 0.00003 0.00035 0.00001
77 4PX -0.00005 0.00043 0.00004 0.00000 -0.00084
78 4PY 0.00047 -0.00034 0.00011 0.00013 0.00007
79 4PZ 0.00116 0.00022 0.00018 -0.00003 0.00021
80 5PX 0.00038 -0.00005 0.00010 -0.00003 -0.00044
81 5PY 0.00016 0.00052 -0.00004 -0.00035 0.00044
82 5PZ 0.00062 -0.00017 0.00013 0.00007 0.00025
41 42 43 44 45
41 8D-2 0.00042
42 9D 0 0.00000 0.00093
43 9D+1 -0.00008 -0.00005 0.00059
44 9D-1 0.00004 -0.00042 0.00018 0.00047
45 9D+2 0.00021 0.00036 -0.00042 -0.00008 0.00129
46 9D-2 0.00020 0.00021 0.00014 -0.00005 -0.00037
47 3 H 1S 0.00011 0.00649 0.00033 0.00039 0.00070
48 2S -0.00025 0.00207 -0.00136 -0.00041 0.00018
49 3S -0.00020 -0.00015 -0.00040 -0.00004 0.00004
50 4PX 0.00035 -0.00012 -0.00011 -0.00014 0.00003
51 4PY -0.00001 -0.00018 -0.00003 -0.00016 0.00008
52 4PZ -0.00011 -0.00057 -0.00007 -0.00008 -0.00032
53 5PX 0.00009 -0.00013 0.00009 -0.00007 0.00008
54 5PY 0.00013 -0.00018 0.00025 0.00005 -0.00052
55 5PZ -0.00021 -0.00005 0.00027 -0.00004 -0.00051
56 4 H 1S -0.00603 -0.00034 0.00158 0.00130 0.00348
57 2S -0.00224 0.00108 0.00165 -0.00035 0.00095
58 3S 0.00001 0.00033 0.00046 0.00004 -0.00004
59 4PX -0.00038 0.00010 0.00004 0.00010 0.00047
60 4PY 0.00021 0.00008 -0.00005 -0.00012 0.00009
61 4PZ -0.00030 0.00015 0.00010 0.00015 -0.00005
62 5PX 0.00001 0.00036 0.00011 -0.00017 0.00040
63 5PY 0.00012 -0.00057 0.00003 0.00042 -0.00012
64 5PZ -0.00030 0.00008 0.00017 -0.00001 -0.00019
65 5 H 1S 0.00200 -0.00916 0.00520 0.00623 -0.00068
66 2S 0.00195 -0.00292 0.00115 0.00156 0.00137
67 3S 0.00038 0.00011 0.00005 -0.00019 0.00018
68 4PX 0.00000 -0.00002 0.00052 0.00011 -0.00026
69 4PY 0.00016 -0.00040 0.00028 0.00038 -0.00011
70 4PZ -0.00002 0.00091 -0.00053 -0.00053 0.00058
71 5PX 0.00020 -0.00024 0.00021 0.00020 0.00003
72 5PY 0.00003 -0.00001 0.00020 -0.00015 -0.00030
73 5PZ -0.00017 0.00027 0.00001 -0.00002 0.00028
74 6 H 1S -0.00385 0.00403 0.00741 -0.00335 -0.01074
75 2S -0.00268 0.00194 0.00218 -0.00127 -0.00246
76 3S -0.00043 -0.00012 0.00020 0.00023 -0.00025
77 4PX 0.00031 0.00002 -0.00067 0.00019 0.00127
78 4PY -0.00004 0.00009 0.00025 -0.00001 -0.00033
79 4PZ 0.00005 -0.00010 0.00051 0.00019 -0.00018
80 5PX 0.00034 0.00008 -0.00008 0.00008 0.00029
81 5PY -0.00018 -0.00018 -0.00001 -0.00008 0.00029
82 5PZ -0.00016 0.00016 0.00025 -0.00004 -0.00006
46 47 48 49 50
46 9D-2 0.00054
47 3 H 1S 0.00067 0.20740
48 2S -0.00017 0.07531 0.03408
49 3S -0.00032 0.00300 0.00277 0.00063
50 4PX 0.00016 -0.00494 -0.00163 -0.00019 0.00052
51 4PY -0.00016 -0.00775 -0.00277 -0.00008 0.00026
52 4PZ 0.00003 -0.01760 -0.00543 -0.00011 0.00041
53 5PX -0.00007 -0.00561 -0.00257 -0.00022 0.00025
54 5PY 0.00029 -0.00176 -0.00103 -0.00024 0.00021
55 5PZ 0.00020 -0.00462 -0.00187 -0.00020 -0.00004
56 4 H 1S -0.00573 -0.03268 -0.02504 0.00076 -0.00656
57 2S -0.00120 -0.02533 -0.01579 -0.00133 -0.00181
58 3S 0.00030 -0.00105 -0.00208 -0.00059 -0.00007
59 4PX -0.00048 0.00112 -0.00105 0.00010 -0.00056
60 4PY 0.00003 0.00174 0.00090 -0.00002 0.00025
61 4PZ -0.00010 0.00657 0.00234 0.00020 -0.00051
62 5PX -0.00007 -0.00026 -0.00102 -0.00026 0.00000
63 5PY 0.00002 -0.00436 -0.00194 -0.00005 0.00004
64 5PZ -0.00002 -0.00111 -0.00065 -0.00003 -0.00026
65 5 H 1S -0.00390 -0.02299 -0.02283 -0.00229 0.00164
66 2S -0.00124 -0.02283 -0.01358 -0.00153 0.00216
67 3S 0.00014 -0.00229 -0.00153 -0.00036 0.00048
68 4PX 0.00014 -0.00164 -0.00216 -0.00048 0.00001
69 4PY 0.00003 -0.00190 -0.00159 -0.00024 0.00007
70 4PZ 0.00029 -0.00035 0.00075 0.00002 -0.00004
71 5PX 0.00007 -0.00344 -0.00212 -0.00031 0.00018
72 5PY 0.00012 -0.00244 -0.00090 -0.00019 0.00023
73 5PZ 0.00000 -0.00179 -0.00122 -0.00012 -0.00024
74 6 H 1S 0.00418 0.00406 -0.01257 -0.00465 -0.00153
75 2S 0.00042 -0.00482 -0.00459 -0.00092 -0.00181
76 3S -0.00011 -0.00036 -0.00012 0.00011 -0.00048
77 4PX -0.00031 -0.00008 0.00099 0.00027 0.00005
78 4PY 0.00027 -0.00189 -0.00148 -0.00030 -0.00002
79 4PZ 0.00010 -0.00185 -0.00225 -0.00048 0.00004
80 5PX 0.00019 0.00028 -0.00056 -0.00023 0.00019
81 5PY -0.00045 -0.00467 -0.00151 0.00010 0.00003
82 5PZ 0.00006 -0.00229 -0.00170 -0.00026 -0.00012
51 52 53 54 55
51 4PY 0.00043
52 4PZ 0.00061 0.00180
53 5PX 0.00032 0.00035 0.00030
54 5PY 0.00003 0.00021 0.00009 0.00036
55 5PZ 0.00010 0.00057 0.00004 0.00020 0.00047
56 4 H 1S 0.00151 -0.00123 0.00096 -0.00456 0.00071
57 2S 0.00119 0.00134 0.00093 -0.00111 0.00164
58 3S -0.00004 0.00001 0.00009 0.00012 0.00029
59 4PX 0.00002 -0.00065 0.00005 -0.00044 -0.00021
60 4PY 0.00005 -0.00011 0.00007 0.00008 -0.00015
61 4PZ -0.00034 -0.00051 -0.00031 -0.00019 0.00001
62 5PX 0.00013 -0.00016 0.00017 -0.00013 -0.00004
63 5PY -0.00001 0.00028 0.00003 0.00011 0.00000
64 5PZ 0.00000 0.00015 -0.00004 -0.00005 0.00026
65 5 H 1S 0.00190 -0.00035 0.00344 0.00244 -0.00179
66 2S 0.00159 0.00075 0.00212 0.00090 -0.00122
67 3S 0.00024 0.00002 0.00031 0.00019 -0.00012
68 4PX 0.00007 0.00004 0.00018 0.00023 0.00024
69 4PY -0.00001 0.00008 0.00010 0.00018 0.00002
70 4PZ -0.00008 0.00013 -0.00019 -0.00035 0.00005
71 5PX 0.00010 0.00019 0.00018 0.00016 0.00003
72 5PY 0.00018 0.00035 0.00016 0.00023 0.00021
73 5PZ -0.00002 0.00005 -0.00003 -0.00021 0.00012
74 6 H 1S 0.00066 0.00037 0.00102 0.00431 0.00677
75 2S 0.00032 0.00120 -0.00004 0.00017 0.00286
76 3S -0.00015 0.00020 -0.00020 -0.00011 0.00031
77 4PX -0.00009 -0.00004 -0.00013 -0.00054 -0.00055
78 4PY 0.00000 0.00014 0.00004 0.00018 0.00027
79 4PZ 0.00007 0.00005 0.00019 0.00022 0.00019
80 5PX -0.00007 -0.00022 0.00005 0.00003 -0.00020
81 5PY 0.00036 0.00037 0.00024 -0.00017 -0.00001
82 5PZ 0.00007 0.00014 0.00008 0.00001 0.00024
56 57 58 59 60
56 4 H 1S 0.20703
57 2S 0.06527 0.03016
58 3S 0.00217 0.00264 0.00072
59 4PX 0.01828 0.00472 0.00009 0.00190
60 4PY -0.00575 -0.00173 -0.00011 -0.00046 0.00029
61 4PZ 0.00464 0.00111 0.00006 0.00041 -0.00020
62 5PX 0.00354 0.00220 0.00030 0.00036 0.00003
63 5PY 0.00110 -0.00066 -0.00005 0.00009 -0.00017
64 5PZ 0.00498 0.00235 0.00021 0.00029 -0.00021
65 5 H 1S 0.00406 -0.00482 -0.00036 0.00008 0.00189
66 2S -0.01257 -0.00459 -0.00012 -0.00099 0.00148
67 3S -0.00465 -0.00092 0.00011 -0.00027 0.00030
68 4PX 0.00153 0.00181 0.00048 0.00005 -0.00002
69 4PY -0.00066 -0.00032 0.00015 -0.00009 0.00000
70 4PZ 0.00037 0.00120 0.00020 0.00004 -0.00014
71 5PX -0.00102 0.00004 0.00020 -0.00013 0.00004
72 5PY -0.00431 -0.00017 0.00011 -0.00054 0.00018
73 5PZ 0.00677 0.00286 0.00031 0.00055 -0.00027
74 6 H 1S 0.02595 0.03190 0.00629 0.00095 -0.00107
75 2S 0.03190 0.02160 0.00248 0.00138 -0.00117
76 3S 0.00629 0.00248 0.00017 0.00029 -0.00034
77 4PX -0.00095 -0.00138 -0.00029 -0.00003 0.00005
78 4PY 0.00107 0.00117 0.00034 0.00005 -0.00013
79 4PZ 0.00107 0.00150 0.00045 0.00001 0.00000
80 5PX -0.00204 -0.00110 0.00011 0.00002 0.00005
81 5PY 0.00442 0.00200 -0.00011 0.00023 0.00004
82 5PZ 0.00450 0.00262 0.00038 0.00030 -0.00015
61 62 63 64 65
61 4PZ 0.00053
62 5PX -0.00004 0.00039
63 5PY -0.00006 -0.00024 0.00058
64 5PZ 0.00022 0.00006 -0.00006 0.00029
65 5 H 1S -0.00185 -0.00028 0.00467 -0.00229 0.20740
66 2S -0.00225 0.00056 0.00151 -0.00170 0.07531
67 3S -0.00048 0.00023 -0.00010 -0.00026 0.00300
68 4PX -0.00004 0.00019 0.00003 0.00012 0.00494
69 4PY -0.00007 -0.00007 0.00036 -0.00007 0.00775
70 4PZ 0.00005 0.00022 -0.00037 0.00014 -0.01760
71 5PX -0.00019 0.00005 0.00024 -0.00008 0.00561
72 5PY -0.00022 0.00003 -0.00017 -0.00001 0.00176
73 5PZ 0.00019 0.00020 0.00001 0.00024 -0.00462
74 6 H 1S 0.00107 0.00204 -0.00442 0.00450 -0.03268
75 2S 0.00150 0.00110 -0.00200 0.00262 -0.02533
76 3S 0.00045 -0.00011 0.00011 0.00038 -0.00105
77 4PX -0.00001 0.00002 0.00023 -0.00030 -0.00112
78 4PY 0.00000 0.00005 0.00004 0.00015 -0.00174
79 4PZ -0.00006 0.00017 0.00010 0.00007 0.00657
80 5PX -0.00017 0.00007 0.00018 -0.00020 0.00026
81 5PY -0.00010 0.00018 -0.00012 0.00006 0.00436
82 5PZ 0.00007 0.00020 -0.00006 0.00023 -0.00111
66 67 68 69 70
66 2S 0.03408
67 3S 0.00277 0.00063
68 4PX 0.00163 0.00019 0.00052
69 4PY 0.00277 0.00008 0.00026 0.00043
70 4PZ -0.00543 -0.00011 -0.00041 -0.00061 0.00180
71 5PX 0.00257 0.00022 0.00025 0.00032 -0.00035
72 5PY 0.00103 0.00024 0.00021 0.00003 -0.00021
73 5PZ -0.00187 -0.00020 0.00004 -0.00010 0.00057
74 6 H 1S -0.02504 0.00076 0.00656 -0.00151 -0.00123
75 2S -0.01579 -0.00133 0.00181 -0.00119 0.00134
76 3S -0.00208 -0.00059 0.00007 0.00004 0.00001
77 4PX 0.00105 -0.00010 -0.00056 0.00002 0.00065
78 4PY -0.00090 0.00002 0.00025 0.00005 0.00011
79 4PZ 0.00234 0.00020 0.00051 0.00034 -0.00051
80 5PX 0.00102 0.00026 0.00000 0.00013 0.00016
81 5PY 0.00194 0.00005 0.00004 -0.00001 -0.00028
82 5PZ -0.00065 -0.00003 0.00026 0.00000 0.00015
71 72 73 74 75
71 5PX 0.00030
72 5PY 0.00009 0.00036
73 5PZ -0.00004 -0.00020 0.00047
74 6 H 1S -0.00096 0.00456 0.00071 0.20703
75 2S -0.00093 0.00111 0.00164 0.06527 0.03016
76 3S -0.00009 -0.00012 0.00029 0.00217 0.00264
77 4PX 0.00005 -0.00044 0.00021 -0.01828 -0.00472
78 4PY 0.00007 0.00008 0.00015 0.00575 0.00173
79 4PZ 0.00031 0.00019 0.00001 0.00464 0.00111
80 5PX 0.00017 -0.00013 0.00004 -0.00354 -0.00220
81 5PY 0.00003 0.00011 0.00000 -0.00110 0.00066
82 5PZ 0.00004 0.00005 0.00026 0.00498 0.00235
76 77 78 79 80
76 3S 0.00072
77 4PX -0.00009 0.00190
78 4PY 0.00011 -0.00046 0.00029
79 4PZ 0.00006 -0.00041 0.00020 0.00053
80 5PX -0.00030 0.00036 0.00003 0.00004 0.00039
81 5PY 0.00005 0.00009 -0.00017 0.00006 -0.00024
82 5PZ 0.00021 -0.00029 0.00021 0.00022 -0.00006
81 82
81 5PY 0.00058
82 5PZ 0.00006 0.00029
Full Mulliken population analysis:
1 2 3 4 5
1 1 N 1S 2.07349
2 2S -0.03021 0.37113
3 3S -0.03738 0.29082 0.43729
4 4S -0.00304 0.02455 0.07640 0.04535
5 5PX 0.00000 0.00000 0.00000 0.00000 0.52151
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 0.15440
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 0.00736
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 2 N 1S 0.00000 -0.00002 0.00157 0.00078 0.00000
25 2S -0.00002 0.00063 -0.01461 -0.00647 0.00000
26 3S 0.00157 -0.01461 -0.06054 -0.02528 0.00000
27 4S 0.00078 -0.00647 -0.02528 -0.02272 0.00000
28 5PX 0.00000 0.00000 0.00000 0.00000 -0.00059
29 5PY -0.00036 0.01167 0.01906 0.00014 0.00000
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
31 6PX 0.00000 0.00000 0.00000 0.00000 -0.00240
32 6PY 0.00133 -0.00209 -0.00979 -0.00338 0.00000
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
34 7PX 0.00000 0.00000 0.00000 0.00000 -0.00065
35 7PY 0.00028 -0.00165 -0.00732 -0.00413 0.00000
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
37 8D 0 -0.00004 0.00063 0.00024 -0.00004 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 -0.00013 0.00226 0.00158 0.00004 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00181
42 9D 0 0.00026 -0.00130 -0.00138 0.00007 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00078 -0.00349 -0.00544 -0.00046 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00316
47 3 H 1S -0.00349 0.04442 0.03186 -0.01653 0.00677
48 2S -0.00019 0.00633 -0.00820 -0.02043 0.00111
49 3S 0.00006 -0.00056 -0.00271 -0.00222 -0.00003
50 4PX -0.00006 0.00039 -0.00026 -0.00007 0.00309
51 4PY -0.00012 0.00097 0.00017 -0.00008 0.00002
52 4PZ -0.00117 0.00964 0.00580 0.00004 0.00117
53 5PX -0.00001 0.00014 -0.00044 -0.00027 0.00072
54 5PY 0.00001 0.00058 0.00061 0.00004 -0.00014
55 5PZ -0.00029 0.00454 0.00693 0.00104 0.00038
56 4 H 1S -0.00360 0.04629 0.03810 0.00566 0.11330
57 2S 0.00035 0.00133 -0.00758 -0.00053 0.01723
58 3S -0.00002 0.00038 0.00072 -0.00003 0.00007
59 4PX -0.00127 0.01039 0.00619 0.00028 0.00795
60 4PY -0.00005 0.00046 -0.00001 -0.00003 0.00237
61 4PZ -0.00004 0.00031 -0.00029 -0.00007 0.00173
62 5PX 0.00004 0.00200 0.00409 0.00078 0.00000
63 5PY 0.00012 -0.00063 -0.00066 -0.00021 -0.00021
64 5PZ 0.00003 -0.00026 -0.00084 -0.00020 0.00058
65 5 H 1S 0.00000 -0.00014 -0.00049 0.01333 -0.00007
66 2S 0.00012 -0.00062 0.00814 0.01994 -0.00062
67 3S -0.00001 0.00044 0.00376 0.00357 -0.00007
68 4PX 0.00000 0.00000 -0.00001 0.00001 0.00000
69 4PY 0.00000 0.00001 0.00007 0.00018 0.00000
70 4PZ 0.00000 -0.00001 -0.00024 0.00009 0.00000
71 5PX 0.00000 0.00001 0.00015 0.00014 0.00023
72 5PY 0.00023 -0.00264 -0.00372 -0.00027 -0.00014
73 5PZ 0.00008 -0.00060 -0.00079 0.00005 -0.00015
74 6 H 1S 0.00001 -0.00056 -0.00888 -0.01204 -0.00066
75 2S 0.00052 -0.00595 -0.02264 -0.01569 -0.00428
76 3S 0.00008 -0.00101 -0.00508 -0.00355 -0.00036
77 4PX 0.00000 -0.00002 -0.00042 -0.00018 -0.00001
78 4PY 0.00000 0.00003 0.00006 -0.00007 -0.00004
79 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000
80 5PX 0.00015 -0.00150 -0.00352 -0.00079 0.00017
81 5PY 0.00021 -0.00208 -0.00273 0.00067 -0.00081
82 5PZ 0.00000 0.00001 -0.00004 -0.00002 -0.00010
6 7 8 9 10
6 5PY 0.37603
7 5PZ 0.00000 0.53169
8 6PX 0.00000 0.00000 0.18454
9 6PY 0.10225 0.00000 0.00000 0.12889
10 6PZ 0.00000 0.16221 0.00000 0.00000 0.19765
11 7PX 0.00000 0.00000 0.01953 0.00000 0.00000
12 7PY 0.00359 0.00000 0.00000 0.01087 0.00000
13 7PZ 0.00000 0.00716 0.00000 0.00000 0.01981
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 2 N 1S -0.00036 0.00000 0.00000 0.00133 0.00000
25 2S 0.01167 0.00000 0.00000 -0.00209 0.00000
26 3S 0.01906 0.00000 0.00000 -0.00979 0.00000
27 4S 0.00014 0.00000 0.00000 -0.00338 0.00000
28 5PX 0.00000 0.00000 -0.00240 0.00000 0.00000
29 5PY 0.05422 0.00000 0.00000 0.04792 0.00000
30 5PZ 0.00000 -0.00061 0.00000 0.00000 -0.00338
31 6PX 0.00000 0.00000 -0.00584 0.00000 0.00000
32 6PY 0.04792 0.00000 0.00000 0.03197 0.00000
33 6PZ 0.00000 -0.00338 0.00000 0.00000 -0.00853
34 7PX 0.00000 0.00000 -0.00147 0.00000 0.00000
35 7PY -0.00066 0.00000 0.00000 -0.00250 0.00000
36 7PZ 0.00000 -0.00117 0.00000 0.00000 -0.00280
37 8D 0 0.00145 0.00000 0.00000 0.00022 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00194 0.00000 0.00000 0.00210
40 8D+2 0.00407 0.00000 0.00000 0.00063 0.00000
41 8D-2 0.00000 0.00000 0.00185 0.00000 0.00000
42 9D 0 0.00054 0.00000 0.00000 -0.00006 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00169 0.00000 0.00000 0.00198
45 9D+2 0.00128 0.00000 0.00000 -0.00017 0.00000
46 9D-2 0.00000 0.00000 0.00239 0.00000 0.00000
47 3 H 1S 0.01433 0.10522 0.00385 0.00347 0.08816
48 2S 0.00210 0.01855 0.00057 0.00173 0.02855
49 3S 0.00003 0.00013 -0.00009 0.00009 0.00041
50 4PX 0.00005 0.00184 0.00352 -0.00008 0.00086
51 4PY 0.00059 0.00363 -0.00006 0.00151 0.00135
52 4PZ 0.00310 0.00620 0.00053 0.00032 0.00004
53 5PX -0.00007 0.00064 0.00255 -0.00014 0.00078
54 5PY -0.00139 0.00014 -0.00014 -0.00056 0.00015
55 5PZ 0.00058 0.00003 0.00058 0.00036 0.00116
56 4 H 1S 0.00894 0.00569 0.09234 0.00125 0.00315
57 2S 0.00138 0.00095 0.02616 0.00086 0.00038
58 3S -0.00002 -0.00001 0.00023 -0.00012 -0.00003
59 4PX 0.00212 0.00109 0.00023 0.00016 0.00049
60 4PY 0.00100 -0.00002 0.00091 0.00152 -0.00005
61 4PZ 0.00000 0.00343 0.00081 -0.00007 0.00387
62 5PX 0.00058 0.00024 0.00058 0.00043 0.00038
63 5PY -0.00307 -0.00007 -0.00021 -0.00488 -0.00007
64 5PZ -0.00002 0.00086 0.00072 -0.00004 0.00300
65 5 H 1S -0.00116 -0.00057 -0.00077 -0.01251 -0.00482
66 2S -0.00271 -0.00302 -0.00198 -0.01051 -0.00947
67 3S -0.00019 -0.00021 -0.00023 -0.00070 -0.00080
68 4PX 0.00000 0.00000 -0.00002 -0.00002 -0.00001
69 4PY 0.00014 -0.00001 -0.00001 0.00047 -0.00010
70 4PZ -0.00006 0.00000 -0.00002 -0.00076 0.00000
71 5PX 0.00009 -0.00007 0.00070 0.00011 -0.00014
72 5PY -0.00021 -0.00021 -0.00019 -0.00115 -0.00020
73 5PZ -0.00023 -0.00002 -0.00023 -0.00130 0.00007
74 6 H 1S -0.00080 -0.00009 -0.00426 -0.00991 -0.00105
75 2S -0.00126 -0.00035 -0.01131 -0.00361 -0.00162
76 3S 0.00021 -0.00004 -0.00116 0.00072 -0.00018
77 4PX -0.00004 0.00000 0.00000 -0.00077 -0.00002
78 4PY 0.00017 0.00001 -0.00018 0.00057 0.00000
79 4PZ 0.00000 -0.00001 0.00000 0.00000 -0.00006
80 5PX -0.00037 -0.00007 0.00097 -0.00119 -0.00021
81 5PY -0.00131 0.00019 -0.00089 -0.00195 0.00026
82 5PZ 0.00001 -0.00014 -0.00016 0.00006 0.00003
11 12 13 14 15
11 7PX 0.00668
12 7PY 0.00000 0.00384
13 7PZ 0.00000 0.00000 0.00655
14 8D 0 0.00000 0.00000 0.00000 0.00203
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00026
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 -0.00045 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00015
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 2 N 1S 0.00000 0.00028 0.00000 -0.00004 0.00000
25 2S 0.00000 -0.00165 0.00000 0.00063 0.00000
26 3S 0.00000 -0.00732 0.00000 0.00024 0.00000
27 4S 0.00000 -0.00413 0.00000 -0.00004 0.00000
28 5PX -0.00065 0.00000 0.00000 0.00000 0.00000
29 5PY 0.00000 -0.00066 0.00000 0.00145 0.00000
30 5PZ 0.00000 0.00000 -0.00117 0.00000 0.00000
31 6PX -0.00147 0.00000 0.00000 0.00000 0.00000
32 6PY 0.00000 -0.00250 0.00000 0.00022 0.00000
33 6PZ 0.00000 0.00000 -0.00280 0.00000 0.00000
34 7PX -0.00077 0.00000 0.00000 0.00000 0.00000
35 7PY 0.00000 -0.00113 0.00000 0.00000 0.00000
36 7PZ 0.00000 0.00000 -0.00118 0.00000 0.00000
37 8D 0 0.00000 0.00000 0.00000 0.00004 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00008 0.00000 0.00000
40 8D+2 0.00000 -0.00004 0.00000 0.00007 0.00000
41 8D-2 0.00007 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 -0.00004 0.00000 0.00010 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00002
44 9D-1 0.00000 0.00000 0.00012 0.00000 0.00000
45 9D+2 0.00000 0.00005 0.00000 -0.00003 0.00000
46 9D-2 0.00016 0.00000 0.00000 0.00000 0.00000
47 3 H 1S -0.00058 0.00074 0.00625 0.00544 -0.00005
48 2S -0.00041 0.00104 0.00448 0.00032 -0.00001
49 3S -0.00005 0.00009 0.00024 0.00000 0.00000
50 4PX 0.00035 0.00000 0.00003 0.00003 0.00011
51 4PY 0.00000 0.00009 0.00003 0.00017 -0.00001
52 4PZ 0.00000 0.00001 -0.00009 0.00002 0.00002
53 5PX 0.00065 0.00000 0.00006 0.00002 0.00003
54 5PY -0.00001 0.00001 0.00003 0.00001 0.00000
55 5PZ 0.00004 0.00002 0.00044 -0.00006 0.00000
56 4 H 1S 0.00771 -0.00086 -0.00058 0.00177 -0.00021
57 2S 0.00481 -0.00051 -0.00034 0.00008 -0.00001
58 3S 0.00013 -0.00010 -0.00002 0.00000 0.00000
59 4PX -0.00014 -0.00001 0.00000 0.00004 0.00001
60 4PY 0.00002 0.00013 0.00000 0.00001 -0.00001
61 4PZ 0.00003 0.00000 0.00036 -0.00007 0.00012
62 5PX 0.00012 0.00000 0.00003 0.00000 0.00000
63 5PY 0.00001 -0.00094 0.00000 0.00001 0.00000
64 5PZ 0.00006 0.00000 0.00081 0.00001 0.00003
65 5 H 1S -0.00021 0.00165 -0.00261 0.00002 0.00000
66 2S -0.00068 0.00048 -0.00393 0.00001 -0.00001
67 3S -0.00012 -0.00025 -0.00051 0.00000 0.00000
68 4PX -0.00002 0.00001 0.00000 0.00000 0.00000
69 4PY 0.00000 0.00002 -0.00002 0.00000 0.00000
70 4PZ 0.00000 -0.00001 0.00004 0.00000 0.00000
71 5PX 0.00031 0.00004 -0.00003 0.00000 0.00000
72 5PY -0.00002 0.00002 -0.00010 0.00000 0.00000
73 5PZ -0.00003 -0.00021 0.00023 -0.00003 0.00000
74 6 H 1S -0.00209 -0.00286 -0.00037 0.00003 0.00000
75 2S -0.00386 -0.00072 -0.00065 0.00002 0.00001
76 3S -0.00061 0.00041 -0.00012 0.00000 0.00000
77 4PX 0.00004 -0.00007 0.00000 0.00000 0.00000
78 4PY -0.00001 0.00001 0.00000 0.00002 0.00000
79 4PZ 0.00000 0.00001 -0.00004 0.00000 0.00000
80 5PX 0.00053 -0.00015 -0.00003 0.00000 0.00000
81 5PY -0.00010 0.00004 0.00003 0.00000 0.00000
82 5PZ -0.00002 0.00002 0.00014 0.00001 0.00000
16 17 18 19 20
16 8D-1 0.00104
17 8D+2 0.00000 0.00254
18 8D-2 0.00000 0.00000 0.00085
19 9D 0 0.00000 0.00000 0.00000 0.00187
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00117
21 9D-1 0.00009 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 -0.00021 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00020 0.00000 0.00000
24 2 N 1S 0.00000 -0.00013 0.00000 0.00026 0.00000
25 2S 0.00000 0.00226 0.00000 -0.00130 0.00000
26 3S 0.00000 0.00158 0.00000 -0.00138 0.00000
27 4S 0.00000 0.00004 0.00000 0.00007 0.00000
28 5PX 0.00000 0.00000 0.00181 0.00000 0.00000
29 5PY 0.00000 0.00407 0.00000 0.00054 0.00000
30 5PZ 0.00194 0.00000 0.00000 0.00000 0.00000
31 6PX 0.00000 0.00000 0.00185 0.00000 0.00000
32 6PY 0.00000 0.00063 0.00000 -0.00006 0.00000
33 6PZ 0.00210 0.00000 0.00000 0.00000 0.00000
34 7PX 0.00000 0.00000 0.00007 0.00000 0.00000
35 7PY 0.00000 -0.00004 0.00000 -0.00004 0.00000
36 7PZ 0.00008 0.00000 0.00000 0.00000 0.00000
37 8D 0 0.00000 0.00007 0.00000 0.00010 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00002
39 8D-1 0.00002 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00029 0.00000 -0.00004 0.00000
41 8D-2 0.00000 0.00000 -0.00003 0.00000 0.00000
42 9D 0 0.00000 -0.00004 0.00000 -0.00036 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00019
44 9D-1 0.00016 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00002 0.00000 0.00008 0.00000
46 9D-2 0.00000 0.00000 0.00003 0.00000 0.00000
47 3 H 1S 0.00173 0.00002 0.00018 -0.00599 -0.00164
48 2S 0.00014 0.00000 0.00002 -0.00069 -0.00013
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
50 4PX 0.00000 -0.00006 0.00000 0.00000 0.00044
51 4PY -0.00002 -0.00007 -0.00002 -0.00016 -0.00003
52 4PZ 0.00014 -0.00001 0.00000 0.00050 -0.00001
53 5PX 0.00000 0.00001 -0.00002 -0.00004 0.00017
54 5PY -0.00002 0.00005 0.00000 0.00000 -0.00001
55 5PZ 0.00000 0.00000 0.00000 0.00020 0.00000
56 4 H 1S 0.00012 0.00461 0.00114 -0.00159 -0.00222
57 2S 0.00001 0.00026 0.00011 -0.00028 -0.00024
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
59 4PX 0.00000 0.00007 0.00011 0.00000 -0.00002
60 4PY -0.00002 0.00003 -0.00002 0.00001 -0.00002
61 4PZ 0.00001 0.00004 -0.00001 0.00003 0.00045
62 5PX 0.00000 -0.00007 -0.00001 -0.00003 0.00001
63 5PY 0.00002 0.00005 -0.00004 -0.00002 0.00000
64 5PZ -0.00001 0.00000 0.00000 -0.00004 0.00021
65 5 H 1S 0.00027 -0.00001 0.00000 -0.00077 0.00002
66 2S 0.00014 0.00000 0.00000 -0.00022 -0.00006
67 3S 0.00000 0.00000 0.00000 0.00000 0.00000
68 4PX 0.00000 0.00000 0.00001 0.00000 -0.00001
69 4PY 0.00003 0.00002 0.00000 0.00000 0.00000
70 4PZ 0.00001 0.00001 0.00000 -0.00013 0.00000
71 5PX 0.00001 0.00001 0.00001 0.00000 0.00003
72 5PY 0.00000 0.00000 0.00000 0.00003 -0.00002
73 5PZ 0.00001 0.00003 0.00000 -0.00002 0.00001
74 6 H 1S 0.00002 -0.00004 0.00039 0.00011 0.00009
75 2S 0.00000 -0.00013 0.00018 -0.00028 0.00008
76 3S 0.00000 0.00000 0.00000 -0.00001 0.00000
77 4PX 0.00000 0.00001 0.00001 -0.00001 0.00000
78 4PY 0.00000 0.00001 0.00002 0.00002 0.00000
79 4PZ 0.00001 0.00000 0.00000 -0.00001 -0.00001
80 5PX 0.00000 -0.00005 0.00000 -0.00001 0.00000
81 5PY 0.00000 0.00001 0.00001 -0.00004 0.00000
82 5PZ 0.00002 0.00000 0.00001 -0.00001 -0.00006
21 22 23 24 25
21 9D-1 0.00093
22 9D+2 0.00000 0.00258
23 9D-2 0.00000 0.00000 0.00107
24 2 N 1S 0.00000 0.00078 0.00000 2.07349
25 2S 0.00000 -0.00349 0.00000 -0.03021 0.37113
26 3S 0.00000 -0.00544 0.00000 -0.03738 0.29082
27 4S 0.00000 -0.00046 0.00000 -0.00304 0.02455
28 5PX 0.00000 0.00000 0.00316 0.00000 0.00000
29 5PY 0.00000 0.00128 0.00000 0.00000 0.00000
30 5PZ 0.00169 0.00000 0.00000 0.00000 0.00000
31 6PX 0.00000 0.00000 0.00239 0.00000 0.00000
32 6PY 0.00000 -0.00017 0.00000 0.00000 0.00000
33 6PZ 0.00198 0.00000 0.00000 0.00000 0.00000
34 7PX 0.00000 0.00000 0.00016 0.00000 0.00000
35 7PY 0.00000 0.00005 0.00000 0.00000 0.00000
36 7PZ 0.00012 0.00000 0.00000 0.00000 0.00000
37 8D 0 0.00000 -0.00003 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00016 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00002 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00003 0.00000 0.00000
42 9D 0 0.00000 0.00008 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00012 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00007 0.00000 0.00000
47 3 H 1S -0.00325 0.00005 -0.00050 0.00000 -0.00014
48 2S -0.00029 -0.00003 -0.00006 0.00012 -0.00062
49 3S 0.00000 0.00000 0.00000 -0.00001 0.00044
50 4PX -0.00001 0.00006 -0.00005 0.00000 0.00000
51 4PY 0.00028 -0.00004 -0.00001 0.00000 0.00001
52 4PZ -0.00001 0.00003 -0.00003 0.00000 -0.00001
53 5PX -0.00001 -0.00001 -0.00002 0.00000 0.00001
54 5PY -0.00011 -0.00010 -0.00002 0.00023 -0.00264
55 5PZ 0.00000 0.00001 0.00000 0.00008 -0.00060
56 4 H 1S -0.00031 -0.00664 -0.00177 0.00001 -0.00056
57 2S -0.00004 -0.00055 -0.00006 0.00052 -0.00595
58 3S 0.00000 0.00000 0.00000 0.00008 -0.00101
59 4PX -0.00001 0.00058 -0.00001 0.00000 -0.00002
60 4PY 0.00000 -0.00014 0.00023 0.00000 0.00003
61 4PZ -0.00005 -0.00002 -0.00001 0.00000 0.00000
62 5PX 0.00000 0.00019 -0.00002 0.00015 -0.00150
63 5PY 0.00001 0.00010 -0.00038 0.00021 -0.00208
64 5PZ 0.00001 0.00000 0.00000 0.00000 0.00001
65 5 H 1S 0.00016 -0.00028 0.00007 -0.00349 0.04442
66 2S -0.00015 -0.00007 -0.00002 -0.00019 0.00633
67 3S 0.00000 0.00000 0.00000 0.00006 -0.00056
68 4PX 0.00001 0.00000 0.00004 -0.00006 0.00039
69 4PY 0.00006 0.00002 0.00001 -0.00012 0.00097
70 4PZ 0.00000 -0.00008 0.00000 -0.00117 0.00964
71 5PX 0.00001 0.00001 -0.00004 -0.00001 0.00014
72 5PY -0.00002 0.00000 -0.00002 0.00001 0.00058
73 5PZ -0.00001 -0.00016 -0.00002 -0.00029 0.00454
74 6 H 1S -0.00014 -0.00105 0.00271 -0.00360 0.04629
75 2S 0.00003 -0.00024 0.00047 0.00035 0.00133
76 3S 0.00000 0.00000 -0.00001 -0.00002 0.00038
77 4PX -0.00001 -0.00016 0.00002 -0.00127 0.01039
78 4PY -0.00001 0.00001 0.00001 -0.00005 0.00046
79 4PZ 0.00004 0.00000 0.00001 -0.00004 0.00031
80 5PX 0.00001 -0.00023 -0.00002 0.00004 0.00200
81 5PY 0.00003 0.00003 0.00001 0.00012 -0.00063
82 5PZ -0.00001 0.00001 0.00000 0.00003 -0.00026
26 27 28 29 30
26 3S 0.43729
27 4S 0.07640 0.04535
28 5PX 0.00000 0.00000 0.52151
29 5PY 0.00000 0.00000 0.00000 0.37603
30 5PZ 0.00000 0.00000 0.00000 0.00000 0.53169
31 6PX 0.00000 0.00000 0.15440 0.00000 0.00000
32 6PY 0.00000 0.00000 0.00000 0.10225 0.00000
33 6PZ 0.00000 0.00000 0.00000 0.00000 0.16221
34 7PX 0.00000 0.00000 0.00736 0.00000 0.00000
35 7PY 0.00000 0.00000 0.00000 0.00359 0.00000
36 7PZ 0.00000 0.00000 0.00000 0.00000 0.00716
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 H 1S -0.00049 0.01333 -0.00007 -0.00116 -0.00057
48 2S 0.00814 0.01994 -0.00062 -0.00271 -0.00302
49 3S 0.00376 0.00357 -0.00007 -0.00019 -0.00021
50 4PX -0.00001 0.00001 0.00000 0.00000 0.00000
51 4PY 0.00007 0.00018 0.00000 0.00014 -0.00001
52 4PZ -0.00024 0.00009 0.00000 -0.00006 0.00000
53 5PX 0.00015 0.00014 0.00023 0.00009 -0.00007
54 5PY -0.00372 -0.00027 -0.00014 -0.00021 -0.00021
55 5PZ -0.00079 0.00005 -0.00015 -0.00023 -0.00002
56 4 H 1S -0.00888 -0.01204 -0.00066 -0.00080 -0.00009
57 2S -0.02264 -0.01569 -0.00428 -0.00126 -0.00035
58 3S -0.00508 -0.00355 -0.00036 0.00021 -0.00004
59 4PX -0.00042 -0.00018 -0.00001 -0.00004 0.00000
60 4PY 0.00006 -0.00007 -0.00004 0.00017 0.00001
61 4PZ 0.00000 0.00002 0.00000 0.00000 -0.00001
62 5PX -0.00352 -0.00079 0.00017 -0.00037 -0.00007
63 5PY -0.00273 0.00067 -0.00081 -0.00131 0.00019
64 5PZ -0.00004 -0.00002 -0.00010 0.00001 -0.00014
65 5 H 1S 0.03186 -0.01653 0.00677 0.01433 0.10522
66 2S -0.00820 -0.02043 0.00111 0.00210 0.01855
67 3S -0.00271 -0.00222 -0.00003 0.00003 0.00013
68 4PX -0.00026 -0.00007 0.00309 0.00005 0.00184
69 4PY 0.00017 -0.00008 0.00002 0.00059 0.00363
70 4PZ 0.00580 0.00004 0.00117 0.00310 0.00620
71 5PX -0.00044 -0.00027 0.00072 -0.00007 0.00064
72 5PY 0.00061 0.00004 -0.00014 -0.00139 0.00014
73 5PZ 0.00693 0.00104 0.00038 0.00058 0.00003
74 6 H 1S 0.03810 0.00566 0.11330 0.00894 0.00569
75 2S -0.00758 -0.00053 0.01723 0.00138 0.00095
76 3S 0.00072 -0.00003 0.00007 -0.00002 -0.00001
77 4PX 0.00619 0.00028 0.00795 0.00212 0.00109
78 4PY -0.00001 -0.00003 0.00237 0.00100 -0.00002
79 4PZ -0.00029 -0.00007 0.00173 0.00000 0.00343
80 5PX 0.00409 0.00078 0.00000 0.00058 0.00024
81 5PY -0.00066 -0.00021 -0.00021 -0.00307 -0.00007
82 5PZ -0.00084 -0.00020 0.00058 -0.00002 0.00086
31 32 33 34 35
31 6PX 0.18454
32 6PY 0.00000 0.12889
33 6PZ 0.00000 0.00000 0.19765
34 7PX 0.01953 0.00000 0.00000 0.00668
35 7PY 0.00000 0.01087 0.00000 0.00000 0.00384
36 7PZ 0.00000 0.00000 0.01981 0.00000 0.00000
37 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 H 1S -0.00077 -0.01251 -0.00482 -0.00021 0.00165
48 2S -0.00198 -0.01051 -0.00947 -0.00068 0.00048
49 3S -0.00023 -0.00070 -0.00080 -0.00012 -0.00025
50 4PX -0.00002 -0.00002 -0.00001 -0.00002 0.00001
51 4PY -0.00001 0.00047 -0.00010 0.00000 0.00002
52 4PZ -0.00002 -0.00076 0.00000 0.00000 -0.00001
53 5PX 0.00070 0.00011 -0.00014 0.00031 0.00004
54 5PY -0.00019 -0.00115 -0.00020 -0.00002 0.00002
55 5PZ -0.00023 -0.00130 0.00007 -0.00003 -0.00021
56 4 H 1S -0.00426 -0.00991 -0.00105 -0.00209 -0.00286
57 2S -0.01131 -0.00361 -0.00162 -0.00386 -0.00072
58 3S -0.00116 0.00072 -0.00018 -0.00061 0.00041
59 4PX 0.00000 -0.00077 -0.00002 0.00004 -0.00007
60 4PY -0.00018 0.00057 0.00000 -0.00001 0.00001
61 4PZ 0.00000 0.00000 -0.00006 0.00000 0.00001
62 5PX 0.00097 -0.00119 -0.00021 0.00053 -0.00015
63 5PY -0.00089 -0.00195 0.00026 -0.00010 0.00004
64 5PZ -0.00016 0.00006 0.00003 -0.00002 0.00002
65 5 H 1S 0.00385 0.00347 0.08816 -0.00058 0.00074
66 2S 0.00057 0.00173 0.02855 -0.00041 0.00104
67 3S -0.00009 0.00009 0.00041 -0.00005 0.00009
68 4PX 0.00352 -0.00008 0.00086 0.00035 0.00000
69 4PY -0.00006 0.00151 0.00135 0.00000 0.00009
70 4PZ 0.00053 0.00032 0.00004 0.00000 0.00001
71 5PX 0.00255 -0.00014 0.00078 0.00065 0.00000
72 5PY -0.00014 -0.00056 0.00015 -0.00001 0.00001
73 5PZ 0.00058 0.00036 0.00116 0.00004 0.00002
74 6 H 1S 0.09234 0.00125 0.00315 0.00771 -0.00086
75 2S 0.02616 0.00086 0.00038 0.00481 -0.00051
76 3S 0.00023 -0.00012 -0.00003 0.00013 -0.00010
77 4PX 0.00023 0.00016 0.00049 -0.00014 -0.00001
78 4PY 0.00091 0.00152 -0.00005 0.00002 0.00013
79 4PZ 0.00081 -0.00007 0.00387 0.00003 0.00000
80 5PX 0.00058 0.00043 0.00038 0.00012 0.00000
81 5PY -0.00021 -0.00488 -0.00007 0.00001 -0.00094
82 5PZ 0.00072 -0.00004 0.00300 0.00006 0.00000
36 37 38 39 40
36 7PZ 0.00655
37 8D 0 0.00000 0.00203
38 8D+1 0.00000 0.00000 0.00026
39 8D-1 0.00000 0.00000 0.00000 0.00104
40 8D+2 0.00000 0.00000 0.00000 0.00000 0.00254
41 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 9D 0 0.00000 -0.00045 0.00000 0.00000 0.00000
43 9D+1 0.00000 0.00000 0.00015 0.00000 0.00000
44 9D-1 0.00000 0.00000 0.00000 0.00009 0.00000
45 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00021
46 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
47 3 H 1S -0.00261 0.00002 0.00000 0.00027 -0.00001
48 2S -0.00393 0.00001 -0.00001 0.00014 0.00000
49 3S -0.00051 0.00000 0.00000 0.00000 0.00000
50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
51 4PY -0.00002 0.00000 0.00000 0.00003 0.00002
52 4PZ 0.00004 0.00000 0.00000 0.00001 0.00001
53 5PX -0.00003 0.00000 0.00000 0.00001 0.00001
54 5PY -0.00010 0.00000 0.00000 0.00000 0.00000
55 5PZ 0.00023 -0.00003 0.00000 0.00001 0.00003
56 4 H 1S -0.00037 0.00003 0.00000 0.00002 -0.00004
57 2S -0.00065 0.00002 0.00001 0.00000 -0.00013
58 3S -0.00012 0.00000 0.00000 0.00000 0.00000
59 4PX 0.00000 0.00000 0.00000 0.00000 0.00001
60 4PY 0.00000 0.00002 0.00000 0.00000 0.00001
61 4PZ -0.00004 0.00000 0.00000 0.00001 0.00000
62 5PX -0.00003 0.00000 0.00000 0.00000 -0.00005
63 5PY 0.00003 0.00000 0.00000 0.00000 0.00001
64 5PZ 0.00014 0.00001 0.00000 0.00002 0.00000
65 5 H 1S 0.00625 0.00544 -0.00005 0.00173 0.00002
66 2S 0.00448 0.00032 -0.00001 0.00014 0.00000
67 3S 0.00024 0.00000 0.00000 0.00000 0.00000
68 4PX 0.00003 0.00003 0.00011 0.00000 -0.00006
69 4PY 0.00003 0.00017 -0.00001 -0.00002 -0.00007
70 4PZ -0.00009 0.00002 0.00002 0.00014 -0.00001
71 5PX 0.00006 0.00002 0.00003 0.00000 0.00001
72 5PY 0.00003 0.00001 0.00000 -0.00002 0.00005
73 5PZ 0.00044 -0.00006 0.00000 0.00000 0.00000
74 6 H 1S -0.00058 0.00177 -0.00021 0.00012 0.00461
75 2S -0.00034 0.00008 -0.00001 0.00001 0.00026
76 3S -0.00002 0.00000 0.00000 0.00000 0.00000
77 4PX 0.00000 0.00004 0.00001 0.00000 0.00007
78 4PY 0.00000 0.00001 -0.00001 -0.00002 0.00003
79 4PZ 0.00036 -0.00007 0.00012 0.00001 0.00004
80 5PX 0.00003 0.00000 0.00000 0.00000 -0.00007
81 5PY 0.00000 0.00001 0.00000 0.00002 0.00005
82 5PZ 0.00081 0.00001 0.00003 -0.00001 0.00000
41 42 43 44 45
41 8D-2 0.00085
42 9D 0 0.00000 0.00187
43 9D+1 0.00000 0.00000 0.00117
44 9D-1 0.00000 0.00000 0.00000 0.00093
45 9D+2 0.00000 0.00000 0.00000 0.00000 0.00258
46 9D-2 0.00020 0.00000 0.00000 0.00000 0.00000
47 3 H 1S 0.00000 -0.00077 0.00002 0.00016 -0.00028
48 2S 0.00000 -0.00022 -0.00006 -0.00015 -0.00007
49 3S 0.00000 0.00000 0.00000 0.00000 0.00000
50 4PX 0.00001 0.00000 -0.00001 0.00001 0.00000
51 4PY 0.00000 0.00000 0.00000 0.00006 0.00002
52 4PZ 0.00000 -0.00013 0.00000 0.00000 -0.00008
53 5PX 0.00001 0.00000 0.00003 0.00001 0.00001
54 5PY 0.00000 0.00003 -0.00002 -0.00002 0.00000
55 5PZ 0.00000 -0.00002 0.00001 -0.00001 -0.00016
56 4 H 1S 0.00039 0.00011 0.00009 -0.00014 -0.00105
57 2S 0.00018 -0.00028 0.00008 0.00003 -0.00024
58 3S 0.00000 -0.00001 0.00000 0.00000 0.00000
59 4PX 0.00001 -0.00001 0.00000 -0.00001 -0.00016
60 4PY 0.00002 0.00002 0.00000 -0.00001 0.00001
61 4PZ 0.00000 -0.00001 -0.00001 0.00004 0.00000
62 5PX 0.00000 -0.00001 0.00000 0.00001 -0.00023
63 5PY 0.00001 -0.00004 0.00000 0.00003 0.00003
64 5PZ 0.00001 -0.00001 -0.00006 -0.00001 0.00001
65 5 H 1S 0.00018 -0.00599 -0.00164 -0.00325 0.00005
66 2S 0.00002 -0.00069 -0.00013 -0.00029 -0.00003
67 3S 0.00000 0.00000 0.00000 0.00000 0.00000
68 4PX 0.00000 0.00000 0.00044 -0.00001 0.00006
69 4PY -0.00002 -0.00016 -0.00003 0.00028 -0.00004
70 4PZ 0.00000 0.00050 -0.00001 -0.00001 0.00003
71 5PX -0.00002 -0.00004 0.00017 -0.00001 -0.00001
72 5PY 0.00000 0.00000 -0.00001 -0.00011 -0.00010
73 5PZ 0.00000 0.00020 0.00000 0.00000 0.00001
74 6 H 1S 0.00114 -0.00159 -0.00222 -0.00031 -0.00664
75 2S 0.00011 -0.00028 -0.00024 -0.00004 -0.00055
76 3S 0.00000 0.00000 0.00000 0.00000 0.00000
77 4PX 0.00011 0.00000 -0.00002 -0.00001 0.00058
78 4PY -0.00002 0.00001 -0.00002 0.00000 -0.00014
79 4PZ -0.00001 0.00003 0.00045 -0.00005 -0.00002
80 5PX -0.00001 -0.00003 0.00001 0.00000 0.00019
81 5PY -0.00004 -0.00002 0.00000 0.00001 0.00010
82 5PZ 0.00000 -0.00004 0.00021 0.00001 0.00000
46 47 48 49 50
46 9D-2 0.00107
47 3 H 1S 0.00007 0.41480
48 2S -0.00002 0.10315 0.06815
49 3S 0.00000 0.00182 0.00392 0.00127
50 4PX 0.00004 0.00000 0.00000 0.00000 0.00104
51 4PY 0.00001 0.00000 0.00000 0.00000 0.00000
52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
53 5PX -0.00004 0.00000 0.00000 0.00000 0.00023
54 5PY -0.00002 0.00000 0.00000 0.00000 0.00000
55 5PZ -0.00002 0.00000 0.00000 0.00000 0.00000
56 4 H 1S 0.00271 -0.00579 -0.01354 0.00035 0.00111
57 2S 0.00047 -0.01370 -0.01768 -0.00149 0.00043
58 3S -0.00001 -0.00049 -0.00235 -0.00102 0.00000
59 4PX 0.00002 0.00019 -0.00025 0.00001 0.00009
60 4PY 0.00001 0.00002 0.00001 0.00000 0.00000
61 4PZ 0.00001 0.00107 0.00053 0.00001 0.00011
62 5PX -0.00002 -0.00017 -0.00084 -0.00008 0.00000
63 5PY 0.00001 -0.00020 -0.00011 0.00000 0.00000
64 5PZ 0.00000 -0.00071 -0.00052 -0.00001 0.00009
65 5 H 1S -0.00050 -0.00060 -0.00549 -0.00084 -0.00001
66 2S -0.00006 -0.00549 -0.00916 -0.00142 -0.00008
67 3S 0.00000 -0.00084 -0.00142 -0.00055 -0.00001
68 4PX -0.00005 -0.00001 -0.00008 -0.00001 0.00000
69 4PY -0.00001 -0.00006 -0.00030 -0.00002 0.00000
70 4PZ -0.00003 0.00000 0.00000 0.00000 0.00000
71 5PX -0.00002 -0.00035 -0.00039 -0.00003 0.00002
72 5PY -0.00002 -0.00122 -0.00080 -0.00009 -0.00002
73 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
74 6 H 1S -0.00177 0.00004 -0.00197 -0.00152 0.00000
75 2S -0.00006 -0.00075 -0.00236 -0.00077 -0.00007
76 3S 0.00000 -0.00012 -0.00010 0.00016 -0.00001
77 4PX -0.00001 0.00000 -0.00004 -0.00001 0.00000
78 4PY 0.00023 -0.00002 -0.00017 -0.00002 0.00000
79 4PZ -0.00001 -0.00001 -0.00014 -0.00002 0.00000
80 5PX -0.00002 -0.00003 0.00012 0.00003 0.00001
81 5PY -0.00038 -0.00138 -0.00097 0.00004 0.00000
82 5PZ 0.00000 -0.00036 -0.00059 -0.00006 -0.00001
51 52 53 54 55
51 4PY 0.00085
52 4PZ 0.00000 0.00360
53 5PX 0.00000 0.00000 0.00061
54 5PY 0.00003 0.00000 0.00000 0.00073
55 5PZ 0.00000 0.00054 0.00000 0.00000 0.00094
56 4 H 1S -0.00002 0.00020 -0.00064 0.00021 -0.00046
57 2S -0.00002 -0.00030 -0.00077 0.00006 -0.00130
58 3S 0.00000 0.00000 -0.00003 0.00000 -0.00009
59 4PX 0.00000 0.00014 0.00000 0.00001 0.00007
60 4PY 0.00000 0.00000 0.00000 0.00002 0.00000
61 4PZ 0.00001 0.00007 0.00011 0.00000 0.00000
62 5PX 0.00000 0.00005 0.00005 0.00001 0.00003
63 5PY 0.00000 -0.00001 0.00000 0.00011 0.00000
64 5PZ 0.00000 0.00000 0.00003 0.00000 0.00010
65 5 H 1S -0.00006 0.00000 -0.00035 -0.00122 0.00000
66 2S -0.00030 0.00000 -0.00039 -0.00080 0.00000
67 3S -0.00002 0.00000 -0.00003 -0.00009 0.00000
68 4PX 0.00000 0.00000 0.00002 -0.00002 0.00000
69 4PY 0.00000 0.00000 -0.00001 -0.00006 0.00000
70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001
71 5PX -0.00001 0.00000 0.00009 -0.00004 0.00000
72 5PY -0.00006 0.00000 -0.00004 -0.00019 0.00000
73 5PZ 0.00000 0.00001 0.00000 0.00000 0.00007
74 6 H 1S -0.00001 0.00000 0.00010 -0.00128 -0.00107
75 2S -0.00004 -0.00007 -0.00001 -0.00011 -0.00099
76 3S 0.00001 -0.00001 -0.00003 0.00005 -0.00007
77 4PX 0.00000 0.00000 0.00000 -0.00005 -0.00003
78 4PY 0.00000 0.00000 0.00000 -0.00003 -0.00004
79 4PZ 0.00000 0.00000 0.00001 -0.00003 0.00000
80 5PX -0.00001 -0.00001 0.00001 0.00001 -0.00003
81 5PY -0.00007 -0.00005 0.00008 0.00009 0.00000
82 5PZ -0.00001 0.00000 0.00001 0.00000 0.00004
56 57 58 59 60
56 4 H 1S 0.41406
57 2S 0.08941 0.06033
58 3S 0.00132 0.00374 0.00144
59 4PX 0.00000 0.00000 0.00000 0.00379
60 4PY 0.00000 0.00000 0.00000 0.00000 0.00057
61 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
62 5PX 0.00000 0.00000 0.00000 0.00033 0.00000
63 5PY 0.00000 0.00000 0.00000 0.00000 -0.00016
64 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
65 5 H 1S 0.00004 -0.00075 -0.00012 0.00000 -0.00002
66 2S -0.00197 -0.00236 -0.00010 -0.00004 -0.00017
67 3S -0.00152 -0.00077 0.00016 -0.00001 -0.00002
68 4PX 0.00000 -0.00007 -0.00001 0.00000 0.00000
69 4PY -0.00001 -0.00004 0.00001 0.00000 0.00000
70 4PZ 0.00000 -0.00007 -0.00001 0.00000 0.00000
71 5PX 0.00010 -0.00001 -0.00003 0.00000 0.00000
72 5PY -0.00128 -0.00011 0.00005 -0.00005 -0.00003
73 5PZ -0.00107 -0.00099 -0.00007 -0.00003 -0.00004
74 6 H 1S 0.00008 0.00300 0.00177 0.00000 0.00000
75 2S 0.00300 0.00808 0.00182 0.00008 0.00007
76 3S 0.00177 0.00182 0.00023 0.00002 0.00002
77 4PX 0.00000 0.00008 0.00002 0.00000 0.00000
78 4PY 0.00000 0.00007 0.00002 0.00000 0.00000
79 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
80 5PX 0.00031 0.00045 -0.00003 0.00000 0.00001
81 5PY 0.00071 0.00088 -0.00004 0.00003 0.00000
82 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
61 62 63 64 65
61 4PZ 0.00107
62 5PX 0.00000 0.00079
63 5PY 0.00000 0.00000 0.00117
64 5PZ 0.00020 0.00000 0.00000 0.00057
65 5 H 1S -0.00001 -0.00003 -0.00138 -0.00036 0.41480
66 2S -0.00014 0.00012 -0.00097 -0.00059 0.10315
67 3S -0.00002 0.00003 0.00004 -0.00006 0.00182
68 4PX 0.00000 0.00001 0.00000 -0.00001 0.00000
69 4PY 0.00000 -0.00001 -0.00007 -0.00001 0.00000
70 4PZ 0.00000 -0.00001 -0.00005 0.00000 0.00000
71 5PX 0.00001 0.00001 0.00008 0.00001 0.00000
72 5PY -0.00003 0.00001 0.00009 0.00000 0.00000
73 5PZ 0.00000 -0.00003 0.00000 0.00004 0.00000
74 6 H 1S 0.00000 0.00031 0.00071 0.00000 -0.00579
75 2S 0.00000 0.00045 0.00088 0.00000 -0.01370
76 3S 0.00000 -0.00003 -0.00004 0.00000 -0.00049
77 4PX 0.00000 0.00000 0.00003 0.00000 0.00019
78 4PY 0.00000 0.00001 0.00000 0.00000 0.00002
79 4PZ 0.00000 0.00000 0.00000 0.00000 0.00107
80 5PX 0.00000 -0.00002 0.00010 0.00000 -0.00017
81 5PY 0.00000 0.00010 0.00004 0.00000 -0.00020
82 5PZ 0.00000 0.00000 0.00000 0.00007 -0.00071
66 67 68 69 70
66 2S 0.06815
67 3S 0.00392 0.00127
68 4PX 0.00000 0.00000 0.00104
69 4PY 0.00000 0.00000 0.00000 0.00085
70 4PZ 0.00000 0.00000 0.00000 0.00000 0.00360
71 5PX 0.00000 0.00000 0.00023 0.00000 0.00000
72 5PY 0.00000 0.00000 0.00000 0.00003 0.00000
73 5PZ 0.00000 0.00000 0.00000 0.00000 0.00054
74 6 H 1S -0.01354 0.00035 0.00111 -0.00002 0.00020
75 2S -0.01768 -0.00149 0.00043 -0.00002 -0.00030
76 3S -0.00235 -0.00102 0.00000 0.00000 0.00000
77 4PX -0.00025 0.00001 0.00009 0.00000 0.00014
78 4PY 0.00001 0.00000 0.00000 0.00000 0.00000
79 4PZ 0.00053 0.00001 0.00011 0.00001 0.00007
80 5PX -0.00084 -0.00008 0.00000 0.00000 0.00005
81 5PY -0.00011 0.00000 0.00000 0.00000 -0.00001
82 5PZ -0.00052 -0.00001 0.00009 0.00000 0.00000
71 72 73 74 75
71 5PX 0.00061
72 5PY 0.00000 0.00073
73 5PZ 0.00000 0.00000 0.00094
74 6 H 1S -0.00064 0.00021 -0.00046 0.41406
75 2S -0.00077 0.00006 -0.00130 0.08941 0.06033
76 3S -0.00003 0.00000 -0.00009 0.00132 0.00374
77 4PX 0.00000 0.00001 0.00007 0.00000 0.00000
78 4PY 0.00000 0.00002 0.00000 0.00000 0.00000
79 4PZ 0.00011 0.00000 0.00000 0.00000 0.00000
80 5PX 0.00005 0.00001 0.00003 0.00000 0.00000
81 5PY 0.00000 0.00011 0.00000 0.00000 0.00000
82 5PZ 0.00003 0.00000 0.00010 0.00000 0.00000
76 77 78 79 80
76 3S 0.00144
77 4PX 0.00000 0.00379
78 4PY 0.00000 0.00000 0.00057
79 4PZ 0.00000 0.00000 0.00000 0.00107
80 5PX 0.00000 0.00033 0.00000 0.00000 0.00079
81 5PY 0.00000 0.00000 -0.00016 0.00000 0.00000
82 5PZ 0.00000 0.00000 0.00000 0.00020 0.00000
81 82
81 5PY 0.00117
82 5PZ 0.00000 0.00057
Gross orbital populations:
Total Alpha Beta Spin
1 1 N 1S 1.99902 0.99951 0.99951 0.00000
2 2S 0.75394 0.37697 0.37697 0.00000
3 3S 0.70230 0.35115 0.35115 0.00000
4 4S 0.05438 0.02719 0.02719 0.00000
5 5PX 0.83378 0.41689 0.41689 0.00000
6 5PY 0.64369 0.32185 0.32185 0.00000
7 5PZ 0.84348 0.42174 0.42174 0.00000
8 6PX 0.46633 0.23316 0.23316 0.00000
9 6PY 0.26943 0.13472 0.13472 0.00000
10 6PZ 0.48329 0.24165 0.24165 0.00000
11 7PX 0.03674 0.01837 0.01837 0.00000
12 7PY -0.00071 -0.00035 -0.00035 0.00000
13 7PZ 0.03235 0.01617 0.01617 0.00000
14 8D 0 0.01213 0.00606 0.00606 0.00000
15 8D+1 0.00039 0.00020 0.00020 0.00000
16 8D-1 0.00804 0.00402 0.00402 0.00000
17 8D+2 0.01584 0.00792 0.00792 0.00000
18 8D-2 0.00687 0.00344 0.00344 0.00000
19 9D 0 -0.01018 -0.00509 -0.00509 0.00000
20 9D+1 -0.00185 -0.00092 -0.00092 0.00000
21 9D-1 0.00130 0.00065 0.00065 0.00000
22 9D+2 -0.01375 -0.00687 -0.00687 0.00000
23 9D-2 0.00758 0.00379 0.00379 0.00000
24 2 N 1S 1.99902 0.99951 0.99951 0.00000
25 2S 0.75394 0.37697 0.37697 0.00000
26 3S 0.70230 0.35115 0.35115 0.00000
27 4S 0.05438 0.02719 0.02719 0.00000
28 5PX 0.83378 0.41689 0.41689 0.00000
29 5PY 0.64369 0.32185 0.32185 0.00000
30 5PZ 0.84348 0.42174 0.42174 0.00000
31 6PX 0.46633 0.23316 0.23316 0.00000
32 6PY 0.26943 0.13472 0.13472 0.00000
33 6PZ 0.48329 0.24165 0.24165 0.00000
34 7PX 0.03674 0.01837 0.01837 0.00000
35 7PY -0.00071 -0.00035 -0.00035 0.00000
36 7PZ 0.03235 0.01617 0.01617 0.00000
37 8D 0 0.01213 0.00606 0.00606 0.00000
38 8D+1 0.00039 0.00020 0.00020 0.00000
39 8D-1 0.00804 0.00402 0.00402 0.00000
40 8D+2 0.01584 0.00792 0.00792 0.00000
41 8D-2 0.00687 0.00344 0.00344 0.00000
42 9D 0 -0.01018 -0.00509 -0.00509 0.00000
43 9D+1 -0.00185 -0.00092 -0.00092 0.00000
44 9D-1 0.00130 0.00065 0.00065 0.00000
45 9D+2 -0.01375 -0.00687 -0.00687 0.00000
46 9D-2 0.00758 0.00379 0.00379 0.00000
47 3 H 1S 0.76032 0.38016 0.38016 0.00000
48 2S 0.14588 0.07294 0.07294 0.00000
49 3S -0.00023 -0.00012 -0.00012 0.00000
50 4PX 0.01307 0.00654 0.00654 0.00000
51 4PY 0.00933 0.00467 0.00467 0.00000
52 4PZ 0.02926 0.01463 0.01463 0.00000
53 5PX 0.00535 0.00268 0.00268 0.00000
54 5PY -0.01210 -0.00605 -0.00605 0.00000
55 5PZ 0.01035 0.00518 0.00518 0.00000
56 4 H 1S 0.75723 0.37862 0.37862 0.00000
57 2S 0.10038 0.05019 0.05019 0.00000
58 3S -0.00336 -0.00168 -0.00168 0.00000
59 4PX 0.03100 0.01550 0.01550 0.00000
60 4PY 0.00720 0.00360 0.00360 0.00000
61 4PZ 0.01350 0.00675 0.00675 0.00000
62 5PX 0.00412 0.00206 0.00206 0.00000
63 5PY -0.01924 -0.00962 -0.00962 0.00000
64 5PZ 0.00354 0.00177 0.00177 0.00000
65 5 H 1S 0.76032 0.38016 0.38016 0.00000
66 2S 0.14588 0.07294 0.07294 0.00000
67 3S -0.00023 -0.00012 -0.00012 0.00000
68 4PX 0.01307 0.00654 0.00654 0.00000
69 4PY 0.00933 0.00467 0.00467 0.00000
70 4PZ 0.02926 0.01463 0.01463 0.00000
71 5PX 0.00535 0.00268 0.00268 0.00000
72 5PY -0.01210 -0.00605 -0.00605 0.00000
73 5PZ 0.01035 0.00518 0.00518 0.00000
74 6 H 1S 0.75723 0.37862 0.37862 0.00000
75 2S 0.10038 0.05019 0.05019 0.00000
76 3S -0.00336 -0.00168 -0.00168 0.00000
77 4PX 0.03100 0.01550 0.01550 0.00000
78 4PY 0.00720 0.00360 0.00360 0.00000
79 4PZ 0.01350 0.00675 0.00675 0.00000
80 5PX 0.00412 0.00206 0.00206 0.00000
81 5PY -0.01924 -0.00962 -0.00962 0.00000
82 5PZ 0.00354 0.00177 0.00177 0.00000
Condensed to atoms (all electrons):
1 2 3 4 5 6
1 N 6.515238 0.008507 0.374731 0.405536 -0.020132 -0.139475
2 N 0.008507 6.515238 -0.020132 -0.139475 0.374731 0.405536
3 H 0.374731 -0.020132 0.711380 -0.057285 -0.032774 -0.014692
4 H 0.405536 -0.139475 -0.057285 0.673452 -0.014692 0.026829
5 H -0.020132 0.374731 -0.032774 -0.014692 0.711380 -0.057285
6 H -0.139475 0.405536 -0.014692 0.026829 -0.057285 0.673452
Atomic-Atomic Spin Densities.
1 2 3 4 5 6
1 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
2 N 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 N -0.144405 0.000000
2 N -0.144405 0.000000
3 H 0.038771 0.000000
4 H 0.105634 0.000000
5 H 0.038771 0.000000
6 H 0.105634 0.000000
Sum of Mulliken charges = 0.00000 0.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 N 0.000000 0.000000
2 N 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 83.2962
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 2.1140 Tot= 2.1140
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -12.3985 YY= -13.2507 ZZ= -13.2034
XY= -2.6846 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.5523 YY= -0.2998 ZZ= -0.2525
XY= -2.6846 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 3.3103 XYY= 0.0000
XXY= 0.0000 XXZ= -0.2285 XZZ= 0.0000 YZZ= 0.0000
YYZ= 3.6573 XYZ= 2.3553
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -17.9155 YYYY= -64.5129 ZZZZ= -19.2382 XXXY= -1.2302
XXXZ= 0.0000 YYYX= -1.6875 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -13.0538 XXZZ= -6.4887 YYZZ= -13.5985
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.7108
N-N= 4.147300574520D+01 E-N=-3.439133174334D+02 KE= 1.109764934761D+02
Symmetry A KE= 5.701792021515D+01
Symmetry B KE= 5.395857326095D+01
Orbital energies and kinetic energies (alpha):
1 2
1 O -15.580292 22.124212
2 O -15.579847 22.129903
3 O -1.257354 1.856213
4 O -1.012026 1.865272
5 O -0.675051 1.323405
6 O -0.666935 1.302532
7 O -0.604626 1.545663
8 O -0.416265 1.681579
9 O -0.412784 1.659468
10 V 0.035734 0.105399
11 V 0.051180 0.097908
12 V 0.059157 0.082912
13 V 0.063492 0.090596
14 V 0.158756 0.235615
15 V 0.161899 0.297928
16 V 0.171565 0.215008
17 V 0.180592 0.408063
18 V 0.199783 0.347752
19 V 0.217768 0.353570
20 V 0.219356 0.338103
21 V 0.275933 0.628001
22 V 0.282034 0.526064
23 V 0.301465 0.334452
24 V 0.348459 0.643561
25 V 0.385720 0.582576
26 V 0.406061 1.423715
27 V 0.406198 0.522764
28 V 0.442087 0.770046
29 V 0.471087 0.835590
30 V 0.474906 0.811784
31 V 0.492718 0.678398
32 V 0.535987 0.675490
33 V 0.547717 0.731281
34 V 0.611087 1.249754
35 V 0.626383 1.114030
36 V 0.657305 1.047063
37 V 0.660511 1.146474
38 V 0.664268 0.925947
39 V 0.687072 1.151771
40 V 0.755776 1.393425
41 V 0.814513 1.129183
42 V 0.849475 1.153684
43 V 0.913845 1.702508
44 V 0.943943 1.234332
45 V 0.960363 1.326893
46 V 0.961954 1.215605
47 V 1.083019 1.550116
48 V 1.117272 1.577737
49 V 1.207446 2.303837
50 V 1.253578 2.252164
51 V 1.266035 2.421322
52 V 1.434562 2.736012
53 V 1.464068 3.017851
54 V 1.468068 2.957476
55 V 1.796892 2.773672
56 V 1.815508 2.972571
57 V 1.831967 2.596356
58 V 1.973157 2.415549
59 V 2.053895 2.505227
60 V 2.080772 2.650124
61 V 2.148928 2.561601
62 V 2.187172 2.971959
63 V 2.199180 3.009941
64 V 2.243573 2.977270
65 V 2.314344 3.261151
66 V 2.339759 3.067909
67 V 2.407545 3.779382
68 V 2.440878 3.641538
69 V 2.452079 3.221202
70 V 2.502141 3.554105
71 V 2.530204 3.829431
72 V 2.621556 3.467792
73 V 2.686570 3.512939
74 V 2.802450 3.629371
75 V 2.822174 3.938936
76 V 3.085825 4.000030
77 V 3.096896 3.990411
78 V 3.259950 4.656557
79 V 3.395195 4.736577
80 V 3.429918 4.862419
81 V 3.640865 4.602065
82 V 3.740640 5.157167
Total kinetic energy from orbitals= 1.109764934761D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 N(14) 0.00000 0.00000 0.00000 0.00000
2 N(14) 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
5 H(1) 0.00000 0.00000 0.00000 0.00000
6 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
5 Atom 0.000000 0.000000 0.000000
6 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
5 Atom 0.000000 0.000000 0.000000
6 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 N(14) 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 N(14) 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
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
5 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
6 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Thu Apr 4 19:14:13 2019, MaxMem= 13421772800 cpu: 5.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVDZ\H4N2\LOOS\04-Apr-2019
\0\\#p ROCCSD(T) aug-cc-pVDZ pop=full gfprint\\G2\\0,1\N\N,1,1.4368770
6\H,1,1.01893091,2,111.61361711\H,1,1.01495037,2,106.79854321,3,106.64
730213,1\H,2,1.01893091,1,111.61361711,3,27.6651151,0\H,2,1.01495037,1
,106.79854321,5,106.64730213,1\\Version=ES64L-G09RevD.01\State=1-A\HF=
-111.2005856\MP2=-111.573353\MP3=-111.592212\PUHF=-111.2005856\PMP2-0=
-111.573353\MP4SDQ=-111.5963396\CCSD=-111.5965745\CCSD(T)=-111.6084103
\RMSD=1.941e-09\PG=C02 [X(H4N2)]\\@
HE THAT RISETH LATE MUST TROT ALL DAY.
-- BENJAMIN FRANKLIN
Job cpu time: 0 days 1 hours 6 minutes 38.7 seconds.
File lengths (MBytes): RWF= 159 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Thu Apr 4 19:14:13 2019.
Reference in New Issue Copy Permalink