12028 lines
820 KiB
Plaintext
12028 lines
820 KiB
Plaintext
Entering Gaussian System, Link 0=g09
|
|
Input=NH3.inp
|
|
Output=NH3.out
|
|
Initial command:
|
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42179/Gau-62491.inp" -scrdir="/mnt/beegfs/tmpdir/42179/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 62492.
|
|
|
|
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
|
|
1-Apr-2019
|
|
******************************************
|
|
-------------------------------------------------------------
|
|
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
|
|
-------------------------------------------------------------
|
|
1/38=1/1;
|
|
2/12=2,17=6,18=5,40=1/2;
|
|
3/5=16,6=2,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
|
4//1;
|
|
5/5=2,38=5/2;
|
|
8/5=-1,6=4,9=120000,10=3/1,4;
|
|
9/5=7,14=2/13;
|
|
6/7=3/1;
|
|
99/5=1,9=1/99;
|
|
Leave Link 1 at Mon Apr 1 11:47:26 2019, MaxMem= 0 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
|
--
|
|
G2
|
|
--
|
|
Symbolic Z-matrix:
|
|
Charge = 0 Multiplicity = 1
|
|
N
|
|
X 1 1.
|
|
H 1 RNH 2 XNH
|
|
H 1 RNH 2 XNH 3 120. 0
|
|
H 1 RNH 2 XNH 3 240. 0
|
|
Variables:
|
|
RNH 1.01719
|
|
XNH 113.26167
|
|
|
|
NAtoms= 4 NQM= 4 NQMF= 0 NMMI= 0 NMMIF= 0
|
|
NMic= 0 NMicF= 0.
|
|
Isotopes and Nuclear Properties:
|
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
|
in nuclear magnetons)
|
|
|
|
Atom 1 2 3 4
|
|
IAtWgt= 14 1 1 1
|
|
AtmWgt= 14.0030740 1.0078250 1.0078250 1.0078250
|
|
NucSpn= 2 1 1 1
|
|
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000
|
|
NQMom= 2.0440000 0.0000000 0.0000000 0.0000000
|
|
NMagM= 0.4037610 2.7928460 2.7928460 2.7928460
|
|
AtZNuc= 7.0000000 1.0000000 1.0000000 1.0000000
|
|
Leave Link 101 at Mon Apr 1 11:47:26 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
|
Input orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 7 0 0.000000 0.000000 0.000000
|
|
2 1 0 0.934507 0.000000 -0.401722
|
|
3 1 0 -0.467254 -0.809307 -0.401722
|
|
4 1 0 -0.467254 0.809307 -0.401722
|
|
---------------------------------------------------------------------
|
|
Distance matrix (angstroms):
|
|
1 2 3 4
|
|
1 N 0.000000
|
|
2 H 1.017194 0.000000
|
|
3 H 1.017194 1.618614 0.000000
|
|
4 H 1.017194 1.618614 1.618614 0.000000
|
|
Stoichiometry H3N
|
|
Framework group C3V[C3(N),3SGV(H)]
|
|
Deg. of freedom 2
|
|
Full point group C3V NOp 6
|
|
Largest Abelian subgroup CS NOp 2
|
|
Largest concise Abelian subgroup CS NOp 2
|
|
Standard orientation:
|
|
---------------------------------------------------------------------
|
|
Center Atomic Atomic Coordinates (Angstroms)
|
|
Number Number Type X Y Z
|
|
---------------------------------------------------------------------
|
|
1 7 0 0.000000 0.000000 0.120516
|
|
2 1 0 0.000000 0.934507 -0.281205
|
|
3 1 0 0.809307 -0.467254 -0.281205
|
|
4 1 0 -0.809307 -0.467254 -0.281205
|
|
---------------------------------------------------------------------
|
|
Rotational constants (GHZ): 293.5703380 293.5703380 191.4014844
|
|
Leave Link 202 at Mon Apr 1 11:47:26 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
|
Standard basis: CC-pVQZ (5D, 7F)
|
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
|
Ernie: 3 primitive shells out of 69 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom N1 Shell 1 S 8 bf 1 - 1 0.000000000000 0.000000000000 0.227743117972
|
|
0.4584000000D+05 0.1534988599D-03
|
|
0.6868000000D+04 0.1179826628D-02
|
|
0.1563000000D+04 0.6207746267D-02
|
|
0.4424000000D+03 0.2538092332D-01
|
|
0.1443000000D+03 0.8650277680D-01
|
|
0.5218000000D+02 0.2266189482D+00
|
|
0.2034000000D+02 0.4355021992D+00
|
|
0.8381000000D+01 0.3465592023D+00
|
|
Atom N1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.227743117972
|
|
0.6868000000D+04 -0.1039792478D-04
|
|
0.4424000000D+03 -0.4736517491D-03
|
|
0.1443000000D+03 -0.2102474955D-02
|
|
0.5218000000D+02 -0.2306147530D-01
|
|
0.2034000000D+02 -0.9676852612D-01
|
|
0.8381000000D+01 -0.4376637933D+00
|
|
0.3529000000D+01 -0.5056218861D+00
|
|
Atom N1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.227743117972
|
|
0.1054000000D+01 0.1000000000D+01
|
|
Atom N1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.227743117972
|
|
0.4118000000D+00 0.1000000000D+01
|
|
Atom N1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.227743117972
|
|
0.1552000000D+00 0.1000000000D+01
|
|
Atom N1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.227743117972
|
|
0.4933000000D+02 0.3112609737D-01
|
|
0.1137000000D+02 0.2135566435D+00
|
|
0.3435000000D+01 0.8383625589D+00
|
|
Atom N1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.227743117972
|
|
0.1182000000D+01 0.1000000000D+01
|
|
Atom N1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.227743117972
|
|
0.4173000000D+00 0.1000000000D+01
|
|
Atom N1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.227743117972
|
|
0.1428000000D+00 0.1000000000D+01
|
|
Atom N1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.227743117972
|
|
0.2837000000D+01 0.1000000000D+01
|
|
Atom N1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.227743117972
|
|
0.9680000000D+00 0.1000000000D+01
|
|
Atom N1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.227743117972
|
|
0.3350000000D+00 0.1000000000D+01
|
|
Atom N1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.227743117972
|
|
0.2027000000D+01 0.1000000000D+01
|
|
Atom N1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.227743117972
|
|
0.6850000000D+00 0.1000000000D+01
|
|
Atom N1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.227743117972
|
|
0.1427000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 16 S 3 bf 56 - 56 0.000000000000 1.765963069361 -0.531400608601
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H2 Shell 17 S 1 bf 57 - 57 0.000000000000 1.765963069361 -0.531400608601
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 18 S 1 bf 58 - 58 0.000000000000 1.765963069361 -0.531400608601
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 19 S 1 bf 59 - 59 0.000000000000 1.765963069361 -0.531400608601
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H2 Shell 20 P 1 bf 60 - 62 0.000000000000 1.765963069361 -0.531400608601
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 21 P 1 bf 63 - 65 0.000000000000 1.765963069361 -0.531400608601
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 22 P 1 bf 66 - 68 0.000000000000 1.765963069361 -0.531400608601
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 23 D 1 bf 69 - 73 0.000000000000 1.765963069361 -0.531400608601
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H2 Shell 24 D 1 bf 74 - 78 0.000000000000 1.765963069361 -0.531400608601
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H2 Shell 25 F 1 bf 79 - 85 0.000000000000 1.765963069361 -0.531400608601
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 26 S 3 bf 86 - 86 1.529368880212 -0.882981534680 -0.531400608601
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H3 Shell 27 S 1 bf 87 - 87 1.529368880212 -0.882981534680 -0.531400608601
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 28 S 1 bf 88 - 88 1.529368880212 -0.882981534680 -0.531400608601
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 29 S 1 bf 89 - 89 1.529368880212 -0.882981534680 -0.531400608601
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H3 Shell 30 P 1 bf 90 - 92 1.529368880212 -0.882981534680 -0.531400608601
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 31 P 1 bf 93 - 95 1.529368880212 -0.882981534680 -0.531400608601
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 32 P 1 bf 96 - 98 1.529368880212 -0.882981534680 -0.531400608601
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 33 D 1 bf 99 - 103 1.529368880212 -0.882981534680 -0.531400608601
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H3 Shell 34 D 1 bf 104 - 108 1.529368880212 -0.882981534680 -0.531400608601
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H3 Shell 35 F 1 bf 109 - 115 1.529368880212 -0.882981534680 -0.531400608601
|
|
0.1397000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 36 S 3 bf 116 - 116 -1.529368880212 -0.882981534680 -0.531400608601
|
|
0.8264000000D+02 0.2295075779D-01
|
|
0.1241000000D+02 0.1755401181D+00
|
|
0.2824000000D+01 0.8647035510D+00
|
|
Atom H4 Shell 37 S 1 bf 117 - 117 -1.529368880212 -0.882981534680 -0.531400608601
|
|
0.7977000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 38 S 1 bf 118 - 118 -1.529368880212 -0.882981534680 -0.531400608601
|
|
0.2581000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 39 S 1 bf 119 - 119 -1.529368880212 -0.882981534680 -0.531400608601
|
|
0.8989000000D-01 0.1000000000D+01
|
|
Atom H4 Shell 40 P 1 bf 120 - 122 -1.529368880212 -0.882981534680 -0.531400608601
|
|
0.2292000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 41 P 1 bf 123 - 125 -1.529368880212 -0.882981534680 -0.531400608601
|
|
0.8380000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 42 P 1 bf 126 - 128 -1.529368880212 -0.882981534680 -0.531400608601
|
|
0.2920000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 43 D 1 bf 129 - 133 -1.529368880212 -0.882981534680 -0.531400608601
|
|
0.2062000000D+01 0.1000000000D+01
|
|
Atom H4 Shell 44 D 1 bf 134 - 138 -1.529368880212 -0.882981534680 -0.531400608601
|
|
0.6620000000D+00 0.1000000000D+01
|
|
Atom H4 Shell 45 F 1 bf 139 - 145 -1.529368880212 -0.882981534680 -0.531400608601
|
|
0.1397000000D+01 0.1000000000D+01
|
|
There are 105 symmetry adapted cartesian basis functions of A' symmetry.
|
|
There are 70 symmetry adapted cartesian basis functions of A" symmetry.
|
|
There are 85 symmetry adapted basis functions of A' symmetry.
|
|
There are 60 symmetry adapted basis functions of A" symmetry.
|
|
145 basis functions, 200 primitive gaussians, 175 cartesian basis functions
|
|
5 alpha electrons 5 beta electrons
|
|
nuclear repulsion energy 11.9056721986 Hartrees.
|
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
|
NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
|
Integral buffers will be 131072 words long.
|
|
Raffenetti 2 integral format.
|
|
Two-electron integral symmetry is turned on.
|
|
Leave Link 301 at Mon Apr 1 11:47:26 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
|
One-electron integrals computed using PRISM.
|
|
One-electron integral symmetry used in STVInt
|
|
NBasis= 145 RedAO= T EigKep= 2.83D-04 NBF= 85 60
|
|
NBsUse= 145 1.00D-06 EigRej= -1.00D+00 NBFU= 85 60
|
|
Leave Link 302 at Mon Apr 1 11:47:26 2019, MaxMem= 33554432 cpu: 0.2
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Mon Apr 1 11:47:26 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 8.99D-02 ExpMax= 4.58D+04 ExpMxC= 4.42D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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= -56.3575706277433
|
|
JPrj=0 DoOrth=F DoCkMO=F.
|
|
Initial guess orbital symmetries:
|
|
Occupied (A1) (A1) (E) (E) (A1)
|
|
Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E)
|
|
(A1) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (E)
|
|
(E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E)
|
|
(A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E)
|
|
(E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1)
|
|
(E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E)
|
|
(E) (E) (E) (A1) (E) (E) (E) (E) (A2) (A2) (E)
|
|
(E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1)
|
|
(E) (E) (A1) (E) (E) (A1) (A1) (A2) (E) (E) (A1)
|
|
(E) (E) (E) (E) (A2) (A1) (E) (E) (E) (E) (E)
|
|
(E) (A2) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E)
|
|
(E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E)
|
|
(E) (A2) (E) (E) (A1) (E) (E) (A1)
|
|
The electronic state of the initial guess is 1-A1.
|
|
Leave Link 401 at Mon Apr 1 11:47:27 2019, MaxMem= 33554432 cpu: 0.3
|
|
(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.
|
|
IVT= 113097 IEndB= 113097 NGot= 33554432 MDV= 33488776
|
|
LenX= 33488776 LenY= 33457710
|
|
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.
|
|
Fock matrices will be formed incrementally for 20 cycles.
|
|
Integral accuracy reduced to 1.0D-05 until final iterations.
|
|
|
|
Cycle 1 Pass 0 IDiag 1:
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 990000000 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.
|
|
E= -56.1094539253700
|
|
DIIS: error= 4.64D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -56.1094539253700 IErMin= 1 ErrMin= 4.64D-02
|
|
ErrMax= 4.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-01 BMatP= 2.16D-01
|
|
IDIUse=3 WtCom= 5.36D-01 WtEn= 4.64D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.436 Goal= None Shift= 0.000
|
|
GapD= 0.436 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
|
RMSDP=2.17D-03 MaxDP=1.11D-01 OVMax= 1.43D-01
|
|
|
|
Cycle 2 Pass 0 IDiag 1:
|
|
RMSU= 2.12D-03 CP: 9.31D-01
|
|
E= -56.1874991873198 Delta-E= -0.078045261950 Rises=F Damp=F
|
|
DIIS: error= 2.64D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -56.1874991873198 IErMin= 2 ErrMin= 2.64D-02
|
|
ErrMax= 2.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.63D-02 BMatP= 2.16D-01
|
|
IDIUse=3 WtCom= 7.36D-01 WtEn= 2.64D-01
|
|
Coeff-Com: 0.282D+00 0.718D+00
|
|
Coeff-En: 0.752D-01 0.925D+00
|
|
Coeff: 0.227D+00 0.773D+00
|
|
Gap= 0.568 Goal= None Shift= 0.000
|
|
RMSDP=1.21D-03 MaxDP=6.33D-02 DE=-7.80D-02 OVMax= 6.97D-02
|
|
|
|
Cycle 3 Pass 0 IDiag 1:
|
|
RMSU= 3.28D-04 CP: 9.77D-01 4.67D-01
|
|
E= -56.2206945606139 Delta-E= -0.033195373294 Rises=F Damp=F
|
|
DIIS: error= 6.28D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -56.2206945606139 IErMin= 3 ErrMin= 6.28D-03
|
|
ErrMax= 6.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-03 BMatP= 4.63D-02
|
|
IDIUse=3 WtCom= 9.37D-01 WtEn= 6.28D-02
|
|
Coeff-Com: -0.306D-01 0.147D+00 0.883D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.287D-01 0.138D+00 0.891D+00
|
|
Gap= 0.541 Goal= None Shift= 0.000
|
|
RMSDP=1.28D-04 MaxDP=6.19D-03 DE=-3.32D-02 OVMax= 1.25D-02
|
|
|
|
Cycle 4 Pass 0 IDiag 1:
|
|
RMSU= 7.43D-05 CP: 9.73D-01 5.13D-01 1.08D+00
|
|
E= -56.2225121707098 Delta-E= -0.001817610096 Rises=F Damp=F
|
|
DIIS: error= 4.44D-04 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -56.2225121707098 IErMin= 4 ErrMin= 4.44D-04
|
|
ErrMax= 4.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 2.36D-03
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.44D-03
|
|
Coeff-Com: 0.750D-02-0.555D-01-0.260D+00 0.131D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: 0.746D-02-0.553D-01-0.259D+00 0.131D+01
|
|
Gap= 0.542 Goal= None Shift= 0.000
|
|
RMSDP=7.49D-05 MaxDP=2.76D-03 DE=-1.82D-03 OVMax= 2.90D-03
|
|
|
|
Cycle 5 Pass 0 IDiag 1:
|
|
RMSU= 1.29D-05 CP: 9.75D-01 4.88D-01 1.16D+00 1.53D+00
|
|
E= -56.2225349123850 Delta-E= -0.000022741675 Rises=F Damp=F
|
|
DIIS: error= 8.71D-05 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -56.2225349123850 IErMin= 5 ErrMin= 8.71D-05
|
|
ErrMax= 8.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-07 BMatP= 1.09D-05
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.399D-03 0.546D-02 0.256D-01-0.333D+00 0.130D+01
|
|
Coeff: -0.399D-03 0.546D-02 0.256D-01-0.333D+00 0.130D+01
|
|
Gap= 0.543 Goal= None Shift= 0.000
|
|
RMSDP=2.24D-05 MaxDP=9.02D-04 DE=-2.27D-05 OVMax= 9.51D-04
|
|
|
|
Cycle 6 Pass 0 IDiag 1:
|
|
RMSU= 2.76D-06 CP: 9.75D-01 4.80D-01 1.19D+00 1.69D+00 1.37D+00
|
|
E= -56.2225362161081 Delta-E= -0.000001303723 Rises=F Damp=F
|
|
DIIS: error= 1.16D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -56.2225362161081 IErMin= 6 ErrMin= 1.16D-05
|
|
ErrMax= 1.16D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-09 BMatP= 4.76D-07
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.304D-04-0.388D-03-0.259D-02 0.643D-01-0.363D+00 0.130D+01
|
|
Coeff: -0.304D-04-0.388D-03-0.259D-02 0.643D-01-0.363D+00 0.130D+01
|
|
Gap= 0.543 Goal= None Shift= 0.000
|
|
RMSDP=3.58D-06 MaxDP=1.63D-04 DE=-1.30D-06 OVMax= 1.68D-04
|
|
|
|
Initial convergence to 1.0D-05 achieved. Increase integral accuracy.
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -56.2225361846619 Delta-E= 0.000000031446 Rises=F Damp=F
|
|
DIIS: error= 2.69D-06 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -56.2225361846619 IErMin= 1 ErrMin= 2.69D-06
|
|
ErrMax= 2.69D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.07D-10 BMatP= 3.07D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.543 Goal= None Shift= 0.000
|
|
RMSDP=3.58D-06 MaxDP=1.63D-04 DE= 3.14D-08 OVMax= 2.18D-05
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
RMSU= 4.19D-07 CP: 1.00D+00
|
|
E= -56.2225361857528 Delta-E= -0.000000001091 Rises=F Damp=F
|
|
DIIS: error= 1.22D-06 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -56.2225361857528 IErMin= 2 ErrMin= 1.22D-06
|
|
ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-11 BMatP= 3.07D-10
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.739D+00 0.174D+01
|
|
Coeff: -0.739D+00 0.174D+01
|
|
Gap= 0.543 Goal= None Shift= 0.000
|
|
RMSDP=2.65D-07 MaxDP=1.16D-05 DE=-1.09D-09 OVMax= 1.85D-05
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
RMSU= 6.27D-08 CP: 1.00D+00 1.61D+00
|
|
E= -56.2225361860663 Delta-E= -0.000000000314 Rises=F Damp=F
|
|
DIIS: error= 1.90D-07 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -56.2225361860663 IErMin= 3 ErrMin= 1.90D-07
|
|
ErrMax= 1.90D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.79D-12 BMatP= 7.06D-11
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.104D+00 0.166D+00 0.937D+00
|
|
Coeff: -0.104D+00 0.166D+00 0.937D+00
|
|
Gap= 0.543 Goal= None Shift= 0.000
|
|
RMSDP=1.60D-08 MaxDP=8.17D-07 DE=-3.14D-10 OVMax= 1.67D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
RMSU= 6.06D-09 CP: 1.00D+00 1.63D+00 1.19D+00
|
|
E= -56.2225361860721 Delta-E= -0.000000000006 Rises=F Damp=F
|
|
DIIS: error= 8.59D-08 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -56.2225361860721 IErMin= 4 ErrMin= 8.59D-08
|
|
ErrMax= 8.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-13 BMatP= 2.79D-12
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.689D-01-0.172D+00 0.108D+00 0.995D+00
|
|
Coeff: 0.689D-01-0.172D+00 0.108D+00 0.995D+00
|
|
Gap= 0.543 Goal= None Shift= 0.000
|
|
RMSDP=7.08D-09 MaxDP=3.78D-07 DE=-5.78D-12 OVMax= 6.83D-07
|
|
|
|
SCF Done: E(ROHF) = -56.2225361861 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.71D-08 -V/T= 2.0014
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
<L.S>= 0.000000000000E+00
|
|
KE= 5.614365761156D+01 PE=-1.556870513912D+02 EE= 3.141518539499D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.0000, after 0.0000
|
|
Leave Link 502 at Mon Apr 1 11:47:40 2019, MaxMem= 33554432 cpu: 12.9
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
|
Windowed orbitals will be sorted by symmetry type.
|
|
GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1
|
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
|
Range of M.O.s used for correlation: 1 145
|
|
NBasis= 145 NAE= 5 NBE= 5 NFC= 0 NFV= 0
|
|
NROrb= 145 NOA= 5 NOB= 5 NVA= 140 NVB= 140
|
|
|
|
**** Warning!!: The largest alpha MO coefficient is 0.20022067D+02
|
|
|
|
|
|
**** Warning!!: The largest beta MO coefficient is 0.20022067D+02
|
|
|
|
Singles contribution to E2= -0.3968416325D-13
|
|
Leave Link 801 at Mon Apr 1 11:47:42 2019, MaxMem= 33554432 cpu: 1.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 4 MOrb= 5 LenV= 32742148
|
|
LASXX= 3710773 LTotXX= 3710773 LenRXX= 7508963
|
|
LTotAB= 3798190 MaxLAS= 7977900 LenRXY= 0
|
|
NonZer= 11219736 LenScr= 17301504 LnRSAI= 7977900
|
|
LnScr1= 12451840 LExtra= 0 Total= 45240207
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=1 Pass 1: I= 1 to 5.
|
|
(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= 5 LenV= 32742148
|
|
LASXX= 3710773 LTotXX= 3710773 LenRXX= 7250686
|
|
LTotAB= 3539913 MaxLAS= 7977900 LenRXY= 0
|
|
NonZer= 10961459 LenScr= 17039360 LnRSAI= 7977900
|
|
LnScr1= 12451840 LExtra= 0 Total= 44719786
|
|
MaxDsk= -1 SrtSym= T ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
JobTyp=2 Pass 1: I= 1 to 5.
|
|
(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 = 0.7967015909D-02 E2= -0.2949208166D-01
|
|
alpha-beta T2 = 0.5215534063D-01 E2= -0.2229286282D+00
|
|
beta-beta T2 = 0.7967015909D-02 E2= -0.2949208166D-01
|
|
ANorm= 0.1033484094D+01
|
|
E2 = -0.2819127915D+00 EUMP2 = -0.56504448977604D+02
|
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
|
E(PUHF)= -0.56222536186D+02 E(PMP2)= -0.56504448978D+02
|
|
Leave Link 804 at Mon Apr 1 11:47:58 2019, MaxMem= 33554432 cpu: 15.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
|
Using original routines for 1st iteration, S=T.
|
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
|
Would need an additional 50629258 words for in-memory AO integral storage.
|
|
CCSD(T)
|
|
=======
|
|
Iterations= 50 Convergence= 0.100D-06
|
|
Iteration Nr. 1
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10 NumPrc= 1.
|
|
FoFJK: IHMeth= 1 ICntrl= 200 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
|
IRaf= 990000000 NMat= 70 IRICut= 112 DoRegI=T DoRafI=T 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= 200 IOpCl= 0 I1Cent= 0 NGrid= 0
|
|
NMat0= 70 NMatS0= 0 NMatT0= 25 NMatD0= 70 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
DD1Dir will call FoFJK 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10 NumPrc= 1.
|
|
MP4(R+Q)= 0.14969788D-01
|
|
Maximum subspace dimension= 5
|
|
Norm of the A-vectors is 3.6906622D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2767737500
|
|
E3= -0.97353266D-02 EROMP3= -0.56514184304D+02
|
|
E4(SDQ)= -0.10983867D-02 ROMP4(SDQ)= -0.56515282691D+02
|
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
|
DE(Corr)= -0.27667833 E(Corr)= -56.499214516
|
|
NORM(A)= 0.10318577D+01
|
|
Iteration Nr. 2
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10 NumPrc= 1.
|
|
Norm of the A-vectors is 1.8060681D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2788480823
|
|
DE(Corr)= -0.28616798 E(CORR)= -56.508704168 Delta=-9.49D-03
|
|
NORM(A)= 0.10324357D+01
|
|
Iteration Nr. 3
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10 NumPrc= 1.
|
|
Norm of the A-vectors is 1.4920510D-01 conv= 1.00D-05.
|
|
RLE energy= -0.2868687834
|
|
DE(Corr)= -0.28731589 E(CORR)= -56.509852078 Delta=-1.15D-03
|
|
NORM(A)= 0.10352143D+01
|
|
Iteration Nr. 4
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10 NumPrc= 1.
|
|
Norm of the A-vectors is 6.9431164D-02 conv= 1.00D-05.
|
|
RLE energy= -0.2920613656
|
|
DE(Corr)= -0.29007644 E(CORR)= -56.512612625 Delta=-2.76D-03
|
|
NORM(A)= 0.10376938D+01
|
|
Iteration Nr. 5
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10 NumPrc= 1.
|
|
Norm of the A-vectors is 6.3211519D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2929050828
|
|
DE(Corr)= -0.29232456 E(CORR)= -56.514860744 Delta=-2.25D-03
|
|
NORM(A)= 0.10381405D+01
|
|
Iteration Nr. 6
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10 NumPrc= 1.
|
|
Norm of the A-vectors is 4.6839713D-03 conv= 1.00D-05.
|
|
RLE energy= -0.2924999488
|
|
DE(Corr)= -0.29265970 E(CORR)= -56.515195881 Delta=-3.35D-04
|
|
NORM(A)= 0.10379492D+01
|
|
Iteration Nr. 7
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10 NumPrc= 1.
|
|
Norm of the A-vectors is 2.3660770D-04 conv= 1.00D-05.
|
|
RLE energy= -0.2924975720
|
|
DE(Corr)= -0.29249781 E(CORR)= -56.515033994 Delta= 1.62D-04
|
|
NORM(A)= 0.10379488D+01
|
|
Iteration Nr. 8
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10 NumPrc= 1.
|
|
Norm of the A-vectors is 7.9881857D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2924984984
|
|
DE(Corr)= -0.29249901 E(CORR)= -56.515035197 Delta=-1.20D-06
|
|
NORM(A)= 0.10379490D+01
|
|
Iteration Nr. 9
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10 NumPrc= 1.
|
|
Norm of the A-vectors is 3.0583993D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2924983583
|
|
DE(Corr)= -0.29249819 E(CORR)= -56.515034378 Delta= 8.19D-07
|
|
NORM(A)= 0.10379491D+01
|
|
Iteration Nr. 10
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10 NumPrc= 1.
|
|
Norm of the A-vectors is 1.2378103D-05 conv= 1.00D-05.
|
|
RLE energy= -0.2924983055
|
|
DE(Corr)= -0.29249830 E(CORR)= -56.515034491 Delta=-1.13D-07
|
|
NORM(A)= 0.10379492D+01
|
|
Iteration Nr. 11
|
|
**********************
|
|
DD1Dir will call FoFJK 1 times, MxPair= 70
|
|
NAB= 25 NAA= 10 NBB= 10 NumPrc= 1.
|
|
Norm of the A-vectors is 2.9506665D-06 conv= 1.00D-05.
|
|
RLE energy= -0.2924983561
|
|
DE(Corr)= -0.29249832 E(CORR)= -56.515034502 Delta=-1.13D-08
|
|
NORM(A)= 0.10379492D+01
|
|
CI/CC converged in 11 iterations to DelEn=-1.13D-08 Conv= 1.00D-07 ErrA1= 2.95D-06 Conv= 1.00D-05
|
|
Largest amplitude= 3.41D-02
|
|
Time for triples= 240.55 seconds.
|
|
T4(CCSD)= -0.93033801D-02
|
|
T5(CCSD)= 0.24879148D-03
|
|
CCSD(T)= -0.56524089091D+02
|
|
Discarding MO integrals.
|
|
Leave Link 913 at Mon Apr 1 12:02:00 2019, MaxMem= 33554432 cpu: 352.4
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
|
|
|
**********************************************************************
|
|
|
|
Population analysis using the SCF density.
|
|
|
|
**********************************************************************
|
|
|
|
Orbital symmetries:
|
|
Occupied (A1) (A1) (E) (E) (A1)
|
|
Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E)
|
|
(E) (A2) (A1) (E) (E) (E) (E) (A1) (E) (E) (E)
|
|
(E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2)
|
|
(A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E)
|
|
(E) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (A1)
|
|
(E) (E) (A1) (E) (E) (A2) (A1) (E) (E) (A1) (E)
|
|
(E) (E) (E) (A1) (E) (E) (A2) (E) (E) (E) (E)
|
|
(A2) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (A1)
|
|
(E) (E) (A1) (E) (E) (A2) (A1) (A1) (E) (E) (E)
|
|
(E) (A1) (E) (E) (A2) (A1) (E) (E) (E) (E) (A2)
|
|
(E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E)
|
|
(E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (A1) (E)
|
|
(E) (A2) (E) (E) (A1) (E) (E) (A1)
|
|
The electronic state is 1-A1.
|
|
Alpha occ. eigenvalues -- -15.53950 -1.13969 -0.62265 -0.62265 -0.43203
|
|
Alpha virt. eigenvalues -- 0.11079 0.18271 0.18271 0.37834 0.37834
|
|
Alpha virt. eigenvalues -- 0.41793 0.52608 0.55131 0.55131 0.58855
|
|
Alpha virt. eigenvalues -- 0.59146 0.59146 0.87271 0.87362 0.93206
|
|
Alpha virt. eigenvalues -- 0.93206 1.07000 1.07000 1.15427 1.21415
|
|
Alpha virt. eigenvalues -- 1.21415 1.28035 1.28035 1.29778 1.58911
|
|
Alpha virt. eigenvalues -- 1.62620 1.62620 2.08784 2.21497 2.21497
|
|
Alpha virt. eigenvalues -- 2.33635 2.33635 2.35382 2.37810 2.39842
|
|
Alpha virt. eigenvalues -- 2.49120 2.49120 2.51523 2.51523 2.52703
|
|
Alpha virt. eigenvalues -- 2.61282 2.61282 2.68691 2.73801 2.73801
|
|
Alpha virt. eigenvalues -- 2.83955 2.83955 3.02276 3.12913 3.13537
|
|
Alpha virt. eigenvalues -- 3.13537 3.28502 3.48158 3.48158 3.59949
|
|
Alpha virt. eigenvalues -- 3.81988 3.81988 3.84099 3.96735 3.96735
|
|
Alpha virt. eigenvalues -- 4.08896 4.21431 4.40197 4.40197 4.53166
|
|
Alpha virt. eigenvalues -- 4.81914 4.81914 6.04155 6.04155 6.12393
|
|
Alpha virt. eigenvalues -- 6.26189 6.26189 6.35162 6.37306 6.37306
|
|
Alpha virt. eigenvalues -- 6.79987 6.79987 6.81895 6.96769 6.96769
|
|
Alpha virt. eigenvalues -- 7.12078 7.27429 7.27429 7.30746 7.44787
|
|
Alpha virt. eigenvalues -- 7.44787 7.45576 7.60012 7.79793 7.79793
|
|
Alpha virt. eigenvalues -- 7.82589 8.02464 8.02464 8.17562 8.18514
|
|
Alpha virt. eigenvalues -- 8.19348 8.20253 8.20253 8.33691 8.33691
|
|
Alpha virt. eigenvalues -- 8.34921 8.37169 8.37169 8.47023 8.61694
|
|
Alpha virt. eigenvalues -- 8.68007 8.68007 8.71990 8.71990 8.74983
|
|
Alpha virt. eigenvalues -- 8.78487 8.78487 8.85501 9.07864 9.07864
|
|
Alpha virt. eigenvalues -- 9.21556 9.46052 9.53700 9.53700 9.93579
|
|
Alpha virt. eigenvalues -- 9.93579 10.21686 10.21686 10.26504 10.36449
|
|
Alpha virt. eigenvalues -- 10.63522 10.63522 11.47014 11.88840 11.88840
|
|
Alpha virt. eigenvalues -- 11.96893 12.15656 12.15656 12.40869 12.62048
|
|
Alpha virt. eigenvalues -- 12.62048 13.48739 14.56411 14.56411 34.99848
|
|
Molecular Orbital Coefficients:
|
|
1 2 3 4 5
|
|
(A1)--O (A1)--O (E)--O (E)--O (A1)--O
|
|
Eigenvalues -- -15.53950 -1.13969 -0.62265 -0.62265 -0.43203
|
|
1 1 N 1S 0.60377 -0.11405 0.00000 0.00000 -0.03734
|
|
2 2S -0.42986 0.19407 0.00000 0.00000 0.06613
|
|
3 3S 0.01929 0.22151 0.00000 0.00000 0.09131
|
|
4 4S -0.00645 0.44516 0.00000 0.00000 0.12760
|
|
5 5S -0.00079 0.15365 0.00000 0.00000 0.05842
|
|
6 6PX 0.00000 0.00000 0.12232 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.12232 0.00000
|
|
8 6PZ -0.00173 -0.02010 0.00000 0.00000 0.14493
|
|
9 7PX 0.00000 0.00000 0.23376 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.23376 0.00000
|
|
11 7PZ 0.00028 -0.04198 0.00000 0.00000 0.27730
|
|
12 8PX 0.00000 0.00000 0.27434 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.27434 0.00000
|
|
14 8PZ 0.00100 -0.05004 0.00000 0.00000 0.37915
|
|
15 9PX 0.00000 0.00000 0.10863 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.10863 0.00000
|
|
17 9PZ 0.00028 -0.00303 0.00000 0.00000 0.32924
|
|
18 10D 0 -0.00007 -0.00055 0.00000 0.00000 -0.00162
|
|
19 10D+1 0.00000 0.00000 -0.00451 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 -0.00451 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 -0.00369 0.00000
|
|
22 10D-2 0.00000 0.00000 -0.00369 0.00000 0.00000
|
|
23 11D 0 0.00014 -0.00489 0.00000 0.00000 -0.00476
|
|
24 11D+1 0.00000 0.00000 -0.01552 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.01552 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 -0.01133 0.00000
|
|
27 11D-2 0.00000 0.00000 -0.01133 0.00000 0.00000
|
|
28 12D 0 0.00048 -0.00119 0.00000 0.00000 -0.01435
|
|
29 12D+1 0.00000 0.00000 -0.01764 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 -0.01764 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 -0.00976 0.00000
|
|
32 12D-2 0.00000 0.00000 -0.00976 0.00000 0.00000
|
|
33 13F 0 0.00008 0.00122 0.00000 0.00000 -0.00145
|
|
34 13F+1 0.00000 0.00000 -0.00073 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 -0.00073 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00118 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00118 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.00014 -0.00158 0.00000 0.00000 0.00084
|
|
40 14F 0 -0.00023 0.00316 0.00000 0.00000 -0.00464
|
|
41 14F+1 0.00000 0.00000 -0.00159 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.00159 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00081 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00081 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00025 -0.00333 0.00000 0.00000 0.00144
|
|
47 15G 0 0.00003 -0.00024 0.00000 0.00000 0.00068
|
|
48 15G+1 0.00000 0.00000 0.00063 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00063 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00013 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00013 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 -0.00002 0.00065 0.00000 0.00000 -0.00066
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00065 0.00000
|
|
55 15G-4 0.00000 0.00000 -0.00065 0.00000 0.00000
|
|
56 2 H 1S 0.00002 0.03339 0.00000 0.06231 -0.01639
|
|
57 2S 0.00074 0.08125 0.00000 0.16433 -0.04548
|
|
58 3S 0.00139 0.06954 0.00000 0.23024 0.00462
|
|
59 4S -0.00004 0.00443 0.00000 0.06621 -0.00775
|
|
60 5PX 0.00000 0.00000 0.00260 0.00000 0.00000
|
|
61 5PY 0.00001 -0.00486 0.00000 -0.00476 0.00274
|
|
62 5PZ 0.00001 0.00155 0.00000 0.00279 0.00239
|
|
63 6PX 0.00000 0.00000 0.00677 0.00000 0.00000
|
|
64 6PY -0.00040 -0.00966 0.00000 -0.01555 0.00138
|
|
65 6PZ 0.00013 0.00372 0.00000 0.00975 0.01029
|
|
66 7PX 0.00000 0.00000 0.01268 0.00000 0.00000
|
|
67 7PY -0.00048 -0.00762 0.00000 -0.01902 -0.01633
|
|
68 7PZ 0.00029 0.00074 0.00000 0.00913 0.02147
|
|
69 8D 0 -0.00002 -0.00062 0.00000 -0.00018 0.00087
|
|
70 8D+1 0.00000 0.00000 0.00031 0.00000 0.00000
|
|
71 8D-1 -0.00001 -0.00084 0.00000 -0.00146 -0.00092
|
|
72 8D+2 -0.00004 -0.00122 0.00000 -0.00121 0.00087
|
|
73 8D-2 0.00000 0.00000 -0.00119 0.00000 0.00000
|
|
74 9D 0 -0.00005 -0.00062 0.00000 -0.00169 0.00142
|
|
75 9D+1 0.00000 0.00000 0.00084 0.00000 0.00000
|
|
76 9D-1 -0.00004 -0.00095 0.00000 -0.00408 -0.00389
|
|
77 9D+2 -0.00004 -0.00141 0.00000 -0.00383 -0.00260
|
|
78 9D-2 0.00000 0.00000 -0.00238 0.00000 0.00000
|
|
79 10F 0 0.00000 -0.00014 0.00000 -0.00044 -0.00037
|
|
80 10F+1 0.00000 0.00000 -0.00015 0.00000 0.00000
|
|
81 10F-1 0.00005 0.00026 0.00000 -0.00003 -0.00067
|
|
82 10F+2 0.00000 -0.00021 0.00000 -0.00061 -0.00048
|
|
83 10F-2 0.00000 0.00000 -0.00026 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 -0.00066 0.00000 0.00000
|
|
85 10F-3 0.00002 0.00025 0.00000 0.00047 0.00020
|
|
86 3 H 1S 0.00002 0.03339 0.05396 -0.03115 -0.01639
|
|
87 2S 0.00074 0.08125 0.14231 -0.08216 -0.04548
|
|
88 3S 0.00139 0.06954 0.19939 -0.11512 0.00462
|
|
89 4S -0.00004 0.00443 0.05734 -0.03310 -0.00775
|
|
90 5PX 0.00001 -0.00421 -0.00292 0.00319 0.00237
|
|
91 5PY -0.00001 0.00243 0.00319 0.00076 -0.00137
|
|
92 5PZ 0.00001 0.00155 0.00242 -0.00140 0.00239
|
|
93 6PX -0.00035 -0.00837 -0.00997 0.00967 0.00120
|
|
94 6PY 0.00020 0.00483 0.00967 0.00119 -0.00069
|
|
95 6PZ 0.00013 0.00372 0.00845 -0.00488 0.01029
|
|
96 7PX -0.00042 -0.00660 -0.01109 0.01373 -0.01414
|
|
97 7PY 0.00024 0.00381 0.01373 0.00476 0.00816
|
|
98 7PZ 0.00029 0.00074 0.00791 -0.00457 0.02147
|
|
99 8D 0 -0.00002 -0.00062 -0.00016 0.00009 0.00087
|
|
100 8D+1 -0.00001 -0.00073 -0.00102 0.00077 -0.00080
|
|
101 8D-1 0.00000 0.00042 0.00077 -0.00013 0.00046
|
|
102 8D+2 0.00002 0.00061 0.00001 -0.00119 -0.00044
|
|
103 8D-2 -0.00003 -0.00106 -0.00120 0.00001 0.00076
|
|
104 9D 0 -0.00005 -0.00062 -0.00146 0.00084 0.00142
|
|
105 9D+1 -0.00004 -0.00082 -0.00285 0.00213 -0.00337
|
|
106 9D-1 0.00002 0.00047 0.00213 -0.00039 0.00195
|
|
107 9D+2 0.00002 0.00070 0.00063 -0.00274 0.00130
|
|
108 9D-2 -0.00004 -0.00122 -0.00346 0.00063 -0.00225
|
|
109 10F 0 0.00000 -0.00014 -0.00038 0.00022 -0.00037
|
|
110 10F+1 0.00004 0.00022 -0.00006 -0.00005 -0.00058
|
|
111 10F-1 -0.00003 -0.00013 -0.00005 -0.00012 0.00033
|
|
112 10F+2 0.00000 0.00010 0.00015 -0.00035 0.00024
|
|
113 10F-2 0.00000 -0.00018 -0.00052 0.00015 -0.00042
|
|
114 10F+3 0.00000 0.00000 0.00033 0.00057 0.00000
|
|
115 10F-3 0.00002 0.00025 0.00041 -0.00024 0.00020
|
|
116 4 H 1S 0.00002 0.03339 -0.05396 -0.03115 -0.01639
|
|
117 2S 0.00074 0.08125 -0.14231 -0.08216 -0.04548
|
|
118 3S 0.00139 0.06954 -0.19939 -0.11512 0.00462
|
|
119 4S -0.00004 0.00443 -0.05734 -0.03310 -0.00775
|
|
120 5PX -0.00001 0.00421 -0.00292 -0.00319 -0.00237
|
|
121 5PY -0.00001 0.00243 -0.00319 0.00076 -0.00137
|
|
122 5PZ 0.00001 0.00155 -0.00242 -0.00140 0.00239
|
|
123 6PX 0.00035 0.00837 -0.00997 -0.00967 -0.00120
|
|
124 6PY 0.00020 0.00483 -0.00967 0.00119 -0.00069
|
|
125 6PZ 0.00013 0.00372 -0.00845 -0.00488 0.01029
|
|
126 7PX 0.00042 0.00660 -0.01109 -0.01373 0.01414
|
|
127 7PY 0.00024 0.00381 -0.01373 0.00476 0.00816
|
|
128 7PZ 0.00029 0.00074 -0.00791 -0.00457 0.02147
|
|
129 8D 0 -0.00002 -0.00062 0.00016 0.00009 0.00087
|
|
130 8D+1 0.00001 0.00073 -0.00102 -0.00077 0.00080
|
|
131 8D-1 0.00000 0.00042 -0.00077 -0.00013 0.00046
|
|
132 8D+2 0.00002 0.00061 -0.00001 -0.00119 -0.00044
|
|
133 8D-2 0.00003 0.00106 -0.00120 -0.00001 -0.00076
|
|
134 9D 0 -0.00005 -0.00062 0.00146 0.00084 0.00142
|
|
135 9D+1 0.00004 0.00082 -0.00285 -0.00213 0.00337
|
|
136 9D-1 0.00002 0.00047 -0.00213 -0.00039 0.00195
|
|
137 9D+2 0.00002 0.00070 -0.00063 -0.00274 0.00130
|
|
138 9D-2 0.00004 0.00122 -0.00346 -0.00063 0.00225
|
|
139 10F 0 0.00000 -0.00014 0.00038 0.00022 -0.00037
|
|
140 10F+1 -0.00004 -0.00022 -0.00006 0.00005 0.00058
|
|
141 10F-1 -0.00003 -0.00013 0.00005 -0.00012 0.00033
|
|
142 10F+2 0.00000 0.00010 -0.00015 -0.00035 0.00024
|
|
143 10F-2 0.00000 0.00018 -0.00052 -0.00015 0.00042
|
|
144 10F+3 0.00000 0.00000 0.00033 -0.00057 0.00000
|
|
145 10F-3 0.00002 0.00025 -0.00041 -0.00024 0.00020
|
|
6 7 8 9 10
|
|
(A1)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 0.11079 0.18271 0.18271 0.37834 0.37834
|
|
1 1 N 1S -0.03679 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.06331 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.03136 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.87375 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 4.55335 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 -0.05722 0.00000 0.00000 -0.00745
|
|
7 6PY 0.00000 0.00000 -0.05722 -0.00745 0.00000
|
|
8 6PZ -0.02506 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 -0.09135 0.00000 0.00000 0.04276
|
|
10 7PY 0.00000 0.00000 -0.09135 0.04276 0.00000
|
|
11 7PZ -0.01482 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 -0.25805 0.00000 0.00000 -1.54079
|
|
13 8PY 0.00000 0.00000 -0.25805 -1.54079 0.00000
|
|
14 8PZ -0.54792 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 -1.36123 0.00000 0.00000 -3.28719
|
|
16 9PY 0.00000 0.00000 -1.36123 -3.28719 0.00000
|
|
17 9PZ -0.95132 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00141 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00256 0.00000 0.00000 -0.01290
|
|
20 10D-1 0.00000 0.00000 0.00256 -0.01290 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00139 -0.01563 0.00000
|
|
22 10D-2 0.00000 0.00139 0.00000 0.00000 -0.01563
|
|
23 11D 0 -0.01236 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 -0.01420 0.00000 0.00000 0.07568
|
|
25 11D-1 0.00000 0.00000 -0.01420 0.07568 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.01539 0.08073 0.00000
|
|
27 11D-2 0.00000 -0.01539 0.00000 0.00000 0.08073
|
|
28 12D 0 -0.12778 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.12895 0.00000 0.00000 0.76359
|
|
30 12D-1 0.00000 0.00000 0.12895 0.76359 0.00000
|
|
31 12D+2 0.00000 0.00000 0.09514 0.62579 0.00000
|
|
32 12D-2 0.00000 0.09514 0.00000 0.00000 0.62579
|
|
33 13F 0 0.00037 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.00004 0.00000 0.00000 0.00267
|
|
35 13F-1 0.00000 0.00000 -0.00004 0.00267 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00219 0.00056 0.00000
|
|
37 13F-2 0.00000 0.00219 0.00000 0.00000 0.00056
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.03808 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.00649 0.00000 0.00000 -0.01732
|
|
42 14F-1 0.00000 0.00000 -0.00649 -0.01732 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.01067 -0.12303 0.00000
|
|
44 14F-2 0.00000 -0.01067 0.00000 0.00000 -0.12303
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.05036 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 -0.00269 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 -0.00002 0.00000 0.00000 -0.01247
|
|
49 15G-1 0.00000 0.00000 -0.00002 -0.01247 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00226 0.00557 0.00000
|
|
51 15G-2 0.00000 0.00226 0.00000 0.00000 0.00557
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00878 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00126 -0.01036 0.00000
|
|
55 15G-4 0.00000 -0.00126 0.00000 0.00000 0.01036
|
|
56 2 H 1S 0.00331 0.00000 -0.00693 0.01948 0.00000
|
|
57 2S -0.05325 0.00000 0.04140 0.29642 0.00000
|
|
58 3S -1.14580 0.00000 0.32489 4.14349 0.00000
|
|
59 4S -1.05897 0.00000 2.69511 0.64812 0.00000
|
|
60 5PX 0.00000 0.00184 0.00000 0.00000 -0.00610
|
|
61 5PY -0.00238 0.00000 -0.00556 0.03382 0.00000
|
|
62 5PZ 0.00205 0.00000 0.00381 -0.00699 0.00000
|
|
63 6PX 0.00000 -0.01761 0.00000 0.00000 -0.01079
|
|
64 6PY 0.04184 0.00000 0.04949 -0.35629 0.00000
|
|
65 6PZ -0.02672 0.00000 -0.03454 0.09017 0.00000
|
|
66 7PX 0.00000 0.04574 0.00000 0.00000 0.10732
|
|
67 7PY 0.46873 0.00000 -0.33579 -0.92984 0.00000
|
|
68 7PZ -0.14452 0.00000 0.13400 0.37731 0.00000
|
|
69 8D 0 0.00040 0.00000 0.00191 -0.00398 0.00000
|
|
70 8D+1 0.00000 -0.00092 0.00000 0.00000 0.00391
|
|
71 8D-1 -0.00031 0.00000 0.00339 -0.00759 0.00000
|
|
72 8D+2 -0.00052 0.00000 0.00378 -0.00876 0.00000
|
|
73 8D-2 0.00000 0.00023 0.00000 0.00000 0.00424
|
|
74 9D 0 0.01636 0.00000 -0.01383 -0.06357 0.00000
|
|
75 9D+1 0.00000 -0.00084 0.00000 0.00000 -0.02878
|
|
76 9D-1 0.03297 0.00000 -0.00090 -0.06844 0.00000
|
|
77 9D+2 0.04599 0.00000 -0.01494 -0.12893 0.00000
|
|
78 9D-2 0.00000 0.00744 0.00000 0.00000 -0.02910
|
|
79 10F 0 0.00140 0.00000 0.00142 -0.00455 0.00000
|
|
80 10F+1 0.00000 0.00035 0.00000 0.00000 -0.00016
|
|
81 10F-1 -0.00220 0.00000 0.00121 0.00532 0.00000
|
|
82 10F+2 0.00109 0.00000 0.00244 -0.00453 0.00000
|
|
83 10F-2 0.00000 0.00039 0.00000 0.00000 0.00111
|
|
84 10F+3 0.00000 0.00067 0.00000 0.00000 -0.00323
|
|
85 10F-3 -0.00389 0.00000 -0.00111 0.00866 0.00000
|
|
86 3 H 1S 0.00331 -0.00600 0.00347 -0.00974 0.01687
|
|
87 2S -0.05325 0.03585 -0.02070 -0.14821 0.25671
|
|
88 3S -1.14580 0.28136 -0.16244 -2.07174 3.58837
|
|
89 4S -1.05897 2.33403 -1.34756 -0.32406 0.56129
|
|
90 5PX -0.00206 -0.00371 0.00320 -0.01729 0.02384
|
|
91 5PY 0.00119 0.00320 -0.00001 0.00388 -0.01729
|
|
92 5PZ 0.00205 0.00330 -0.00191 0.00349 -0.00605
|
|
93 6PX 0.03623 0.03272 -0.02906 0.14960 -0.26992
|
|
94 6PY -0.02092 -0.02906 -0.00084 -0.09717 0.14960
|
|
95 6PZ -0.02672 -0.02991 0.01727 -0.04508 0.07809
|
|
96 7PX 0.40593 -0.24040 0.16521 0.44910 -0.67055
|
|
97 7PY -0.23437 0.16521 -0.04964 -0.15197 0.44910
|
|
98 7PZ -0.14452 0.11605 -0.06700 -0.18866 0.32676
|
|
99 8D 0 0.00040 0.00165 -0.00096 0.00199 -0.00344
|
|
100 8D+1 -0.00027 0.00231 -0.00187 0.00498 -0.00471
|
|
101 8D-1 0.00016 -0.00187 0.00016 0.00104 0.00498
|
|
102 8D+2 0.00026 -0.00154 0.00112 0.00099 0.00563
|
|
103 8D-2 -0.00045 0.00289 -0.00154 0.00563 -0.00551
|
|
104 9D 0 0.01636 -0.01198 0.00692 0.03179 -0.05506
|
|
105 9D+1 0.02856 -0.00089 0.00003 0.01717 -0.05852
|
|
106 9D-1 -0.01649 0.00003 -0.00086 -0.03869 0.01717
|
|
107 9D+2 -0.02299 0.00969 0.00185 -0.05406 0.04323
|
|
108 9D-2 0.03983 -0.00934 0.00969 0.04323 -0.10397
|
|
109 10F 0 0.00140 0.00123 -0.00071 0.00227 -0.00394
|
|
110 10F+1 -0.00191 0.00100 -0.00037 -0.00237 0.00395
|
|
111 10F-1 0.00110 -0.00037 0.00056 0.00121 -0.00237
|
|
112 10F+2 -0.00055 -0.00089 0.00090 -0.00030 0.00244
|
|
113 10F-2 0.00094 0.00192 -0.00089 0.00244 -0.00312
|
|
114 10F+3 0.00000 -0.00034 -0.00058 0.00280 0.00162
|
|
115 10F-3 -0.00389 -0.00096 0.00056 -0.00433 0.00750
|
|
116 4 H 1S 0.00331 0.00600 0.00347 -0.00974 -0.01687
|
|
117 2S -0.05325 -0.03585 -0.02070 -0.14821 -0.25671
|
|
118 3S -1.14580 -0.28136 -0.16244 -2.07174 -3.58837
|
|
119 4S -1.05897 -2.33403 -1.34756 -0.32406 -0.56129
|
|
120 5PX 0.00206 -0.00371 -0.00320 0.01729 0.02384
|
|
121 5PY 0.00119 -0.00320 -0.00001 0.00388 0.01729
|
|
122 5PZ 0.00205 -0.00330 -0.00191 0.00349 0.00605
|
|
123 6PX -0.03623 0.03272 0.02906 -0.14960 -0.26992
|
|
124 6PY -0.02092 0.02906 -0.00084 -0.09717 -0.14960
|
|
125 6PZ -0.02672 0.02991 0.01727 -0.04508 -0.07809
|
|
126 7PX -0.40593 -0.24040 -0.16521 -0.44910 -0.67055
|
|
127 7PY -0.23437 -0.16521 -0.04964 -0.15197 -0.44910
|
|
128 7PZ -0.14452 -0.11605 -0.06700 -0.18866 -0.32676
|
|
129 8D 0 0.00040 -0.00165 -0.00096 0.00199 0.00344
|
|
130 8D+1 0.00027 0.00231 0.00187 -0.00498 -0.00471
|
|
131 8D-1 0.00016 0.00187 0.00016 0.00104 -0.00498
|
|
132 8D+2 0.00026 0.00154 0.00112 0.00099 -0.00563
|
|
133 8D-2 0.00045 0.00289 0.00154 -0.00563 -0.00551
|
|
134 9D 0 0.01636 0.01198 0.00692 0.03179 0.05506
|
|
135 9D+1 -0.02856 -0.00089 -0.00003 -0.01717 -0.05852
|
|
136 9D-1 -0.01649 -0.00003 -0.00086 -0.03869 -0.01717
|
|
137 9D+2 -0.02299 -0.00969 0.00185 -0.05406 -0.04323
|
|
138 9D-2 -0.03983 -0.00934 -0.00969 -0.04323 -0.10397
|
|
139 10F 0 0.00140 -0.00123 -0.00071 0.00227 0.00394
|
|
140 10F+1 0.00191 0.00100 0.00037 0.00237 0.00395
|
|
141 10F-1 0.00110 0.00037 0.00056 0.00121 0.00237
|
|
142 10F+2 -0.00055 0.00089 0.00090 -0.00030 -0.00244
|
|
143 10F-2 -0.00094 0.00192 0.00089 -0.00244 -0.00312
|
|
144 10F+3 0.00000 -0.00034 0.00058 -0.00280 0.00162
|
|
145 10F-3 -0.00389 0.00096 0.00056 -0.00433 -0.00750
|
|
11 12 13 14 15
|
|
(A1)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 0.41793 0.52608 0.55131 0.55131 0.58855
|
|
1 1 N 1S 0.00246 0.05662 0.00000 0.00000 0.04628
|
|
2 2S -0.01864 -0.10212 0.00000 0.00000 -0.09279
|
|
3 3S -0.47199 -0.06204 0.00000 0.00000 -0.50291
|
|
4 4S 2.98896 -0.52517 0.00000 0.00000 1.82405
|
|
5 5S 9.86944 1.74637 0.00000 0.00000 9.41120
|
|
6 6PX 0.00000 0.00000 0.00000 -0.04703 0.00000
|
|
7 6PY 0.00000 0.00000 -0.04703 0.00000 0.00000
|
|
8 6PZ 0.10534 0.00816 0.00000 0.00000 -0.02759
|
|
9 7PX 0.00000 0.00000 0.00000 -0.17175 0.00000
|
|
10 7PY 0.00000 0.00000 -0.17175 0.00000 0.00000
|
|
11 7PZ 0.15528 0.09858 0.00000 0.00000 0.04611
|
|
12 8PX 0.00000 0.00000 0.00000 0.79232 0.00000
|
|
13 8PY 0.00000 0.00000 0.79232 0.00000 0.00000
|
|
14 8PZ -0.93446 -0.26021 0.00000 0.00000 -1.29707
|
|
15 9PX 0.00000 0.00000 0.00000 2.65000 0.00000
|
|
16 9PY 0.00000 0.00000 2.65000 0.00000 0.00000
|
|
17 9PZ -3.54792 -0.14277 0.00000 0.00000 -0.49218
|
|
18 10D 0 0.00651 -0.01112 0.00000 0.00000 0.01429
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00895 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00895 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.00981 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.00981 0.00000
|
|
23 11D 0 -0.08408 0.02162 0.00000 0.00000 -0.06077
|
|
24 11D+1 0.00000 0.00000 0.00000 -0.02228 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.02228 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00162 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00162 0.00000
|
|
28 12D 0 -0.17568 -0.00671 0.00000 0.00000 -0.75481
|
|
29 12D+1 0.00000 0.00000 0.00000 -0.79268 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.79268 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.20462 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.20462 0.00000
|
|
33 13F 0 0.00671 -0.00208 0.00000 0.00000 0.00169
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.00869 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.00869 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00595 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00595 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 -0.01469 0.00392 0.00000 0.00000 0.00329
|
|
40 14F 0 0.08468 -0.00531 0.00000 0.00000 0.13204
|
|
41 14F+1 0.00000 0.00000 0.00000 0.09122 0.00000
|
|
42 14F-1 0.00000 0.00000 0.09122 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.02848 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.02848 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.09600 0.01476 0.00000 0.00000 -0.22975
|
|
47 15G 0 -0.00477 -0.00333 0.00000 0.00000 -0.00140
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00670 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00670 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.00698 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 -0.00698 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.01445 0.00385 0.00000 0.00000 0.02929
|
|
54 15G+4 0.00000 0.00000 0.00965 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 -0.00965 0.00000
|
|
56 2 H 1S 0.00398 0.03665 0.02787 0.00000 0.01276
|
|
57 2S 0.01382 0.01325 -0.02409 0.00000 -0.20041
|
|
58 3S -4.04713 0.48312 -1.68574 0.00000 -3.13393
|
|
59 4S -0.78985 -0.69755 -1.51448 0.00000 -0.86260
|
|
60 5PX 0.00000 0.00000 0.00000 -0.01848 0.00000
|
|
61 5PY -0.01694 0.02861 0.00363 0.00000 -0.01380
|
|
62 5PZ 0.01123 0.00166 0.00887 0.00000 -0.01131
|
|
63 6PX 0.00000 0.00000 0.00000 0.02727 0.00000
|
|
64 6PY 0.21855 -0.10068 0.07413 0.00000 0.26265
|
|
65 6PZ -0.11368 0.00768 -0.02312 0.00000 -0.06158
|
|
66 7PX 0.00000 0.00000 0.00000 -1.15870 0.00000
|
|
67 7PY 1.45604 0.54728 1.03678 0.00000 0.92555
|
|
68 7PZ -0.26292 0.07843 0.23233 0.00000 -1.05027
|
|
69 8D 0 0.00126 0.00091 -0.00702 0.00000 0.00276
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00448 0.00000
|
|
71 8D-1 0.00445 -0.00217 0.00171 0.00000 -0.00362
|
|
72 8D+2 -0.00182 -0.00524 0.00080 0.00000 0.01190
|
|
73 8D-2 0.00000 0.00000 0.00000 -0.00790 0.00000
|
|
74 9D 0 0.06937 0.00307 0.11213 0.00000 0.02126
|
|
75 9D+1 0.00000 0.00000 0.00000 -0.04298 0.00000
|
|
76 9D-1 0.10151 -0.02495 -0.03024 0.00000 0.17880
|
|
77 9D+2 0.18358 0.02250 0.06506 0.00000 0.07891
|
|
78 9D-2 0.00000 0.00000 0.00000 0.17000 0.00000
|
|
79 10F 0 0.01161 -0.00289 -0.00236 0.00000 0.00457
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00608 0.00000
|
|
81 10F-1 -0.00307 -0.00601 -0.01245 0.00000 0.00167
|
|
82 10F+2 0.01206 -0.00663 -0.00748 0.00000 0.01052
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00795 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.02328 0.00000
|
|
85 10F-3 -0.01826 -0.00203 -0.00347 0.00000 -0.00503
|
|
86 3 H 1S 0.00398 0.03665 -0.01394 0.02414 0.01276
|
|
87 2S 0.01382 0.01325 0.01205 -0.02086 -0.20041
|
|
88 3S -4.04713 0.48312 0.84287 -1.45990 -3.13393
|
|
89 4S -0.78985 -0.69755 0.75724 -1.31158 -0.86260
|
|
90 5PX -0.01467 0.02478 -0.00957 -0.00190 -0.01195
|
|
91 5PY 0.00847 -0.01431 -0.01296 -0.00957 0.00690
|
|
92 5PZ 0.01123 0.00166 -0.00444 0.00768 -0.01131
|
|
93 6PX 0.18927 -0.08719 -0.02029 0.06241 0.22746
|
|
94 6PY -0.10928 0.05034 0.03898 -0.02029 -0.13133
|
|
95 6PZ -0.11368 0.00768 0.01156 -0.02002 -0.06158
|
|
96 7PX 1.26097 0.47396 -0.95067 0.48791 0.80155
|
|
97 7PY -0.72802 -0.27364 -0.60983 -0.95067 -0.46277
|
|
98 7PZ -0.26292 0.07843 -0.11616 0.20120 -1.05027
|
|
99 8D 0 0.00126 0.00091 0.00351 -0.00608 0.00276
|
|
100 8D+1 0.00385 -0.00188 0.00120 0.00240 -0.00314
|
|
101 8D-1 -0.00223 0.00108 0.00379 0.00120 0.00181
|
|
102 8D+2 0.00091 0.00262 -0.00572 -0.00376 -0.00595
|
|
103 8D-2 -0.00158 -0.00454 -0.00376 -0.00138 0.01031
|
|
104 9D 0 0.06937 0.00307 -0.05607 0.09711 0.02126
|
|
105 9D+1 0.08791 -0.02161 -0.00552 -0.03342 0.15485
|
|
106 9D-1 -0.05075 0.01248 -0.03979 -0.00552 -0.08940
|
|
107 9D+2 -0.09179 -0.01125 0.14377 0.04544 -0.03945
|
|
108 9D-2 0.15898 0.01948 0.04544 0.09129 0.06833
|
|
109 10F 0 0.01161 -0.00289 0.00118 -0.00205 0.00457
|
|
110 10F+1 -0.00266 -0.00520 0.00802 -0.00782 0.00145
|
|
111 10F-1 0.00153 0.00300 0.00145 0.00802 -0.00084
|
|
112 10F+2 -0.00603 0.00331 0.00409 0.00668 -0.00526
|
|
113 10F-2 0.01045 -0.00574 0.00668 -0.00362 0.00911
|
|
114 10F+3 0.00000 0.00000 -0.02016 -0.01164 0.00000
|
|
115 10F-3 -0.01826 -0.00203 0.00173 -0.00300 -0.00503
|
|
116 4 H 1S 0.00398 0.03665 -0.01394 -0.02414 0.01276
|
|
117 2S 0.01382 0.01325 0.01205 0.02086 -0.20041
|
|
118 3S -4.04713 0.48312 0.84287 1.45990 -3.13393
|
|
119 4S -0.78985 -0.69755 0.75724 1.31158 -0.86260
|
|
120 5PX 0.01467 -0.02478 0.00957 -0.00190 0.01195
|
|
121 5PY 0.00847 -0.01431 -0.01296 0.00957 0.00690
|
|
122 5PZ 0.01123 0.00166 -0.00444 -0.00768 -0.01131
|
|
123 6PX -0.18927 0.08719 0.02029 0.06241 -0.22746
|
|
124 6PY -0.10928 0.05034 0.03898 0.02029 -0.13133
|
|
125 6PZ -0.11368 0.00768 0.01156 0.02002 -0.06158
|
|
126 7PX -1.26097 -0.47396 0.95067 0.48791 -0.80155
|
|
127 7PY -0.72802 -0.27364 -0.60983 0.95067 -0.46277
|
|
128 7PZ -0.26292 0.07843 -0.11616 -0.20120 -1.05027
|
|
129 8D 0 0.00126 0.00091 0.00351 0.00608 0.00276
|
|
130 8D+1 -0.00385 0.00188 -0.00120 0.00240 0.00314
|
|
131 8D-1 -0.00223 0.00108 0.00379 -0.00120 0.00181
|
|
132 8D+2 0.00091 0.00262 -0.00572 0.00376 -0.00595
|
|
133 8D-2 0.00158 0.00454 0.00376 -0.00138 -0.01031
|
|
134 9D 0 0.06937 0.00307 -0.05607 -0.09711 0.02126
|
|
135 9D+1 -0.08791 0.02161 0.00552 -0.03342 -0.15485
|
|
136 9D-1 -0.05075 0.01248 -0.03979 0.00552 -0.08940
|
|
137 9D+2 -0.09179 -0.01125 0.14377 -0.04544 -0.03945
|
|
138 9D-2 -0.15898 -0.01948 -0.04544 0.09129 -0.06833
|
|
139 10F 0 0.01161 -0.00289 0.00118 0.00205 0.00457
|
|
140 10F+1 0.00266 0.00520 -0.00802 -0.00782 -0.00145
|
|
141 10F-1 0.00153 0.00300 0.00145 -0.00802 -0.00084
|
|
142 10F+2 -0.00603 0.00331 0.00409 -0.00668 -0.00526
|
|
143 10F-2 -0.01045 0.00574 -0.00668 -0.00362 -0.00911
|
|
144 10F+3 0.00000 0.00000 0.02016 -0.01164 0.00000
|
|
145 10F-3 -0.01826 -0.00203 0.00173 0.00300 -0.00503
|
|
16 17 18 19 20
|
|
(E)--V (E)--V (A2)--V (A1)--V (E)--V
|
|
Eigenvalues -- 0.59146 0.59146 0.87271 0.87362 0.93206
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.01930 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 -0.04451 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.33691 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.22385 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 8.94681 0.00000
|
|
6 6PX -0.10589 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 -0.10589 0.00000 0.00000 0.03580
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.07802 0.00000
|
|
9 7PX -0.23598 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 -0.23598 0.00000 0.00000 0.00408
|
|
11 7PZ 0.00000 0.00000 0.00000 0.02455 0.00000
|
|
12 8PX 0.59021 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.59021 0.00000 0.00000 1.03786
|
|
14 8PZ 0.00000 0.00000 0.00000 -1.73437 0.00000
|
|
15 9PX 2.37105 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 2.37105 0.00000 0.00000 2.39421
|
|
17 9PZ 0.00000 0.00000 0.00000 -2.99521 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.00427 0.00000
|
|
19 10D+1 -0.00615 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.00615 0.00000 0.00000 0.00201
|
|
21 10D+2 0.00000 0.00636 0.00000 0.00000 0.00066
|
|
22 10D-2 0.00636 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.01546 0.00000
|
|
24 11D+1 -0.01520 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.01520 0.00000 0.00000 -0.02327
|
|
26 11D+2 0.00000 -0.05611 0.00000 0.00000 -0.03419
|
|
27 11D-2 -0.05611 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.25197 0.00000
|
|
29 12D+1 -0.31886 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.31886 0.00000 0.00000 0.04262
|
|
31 12D+2 0.00000 -0.87169 0.00000 0.00000 -0.06522
|
|
32 12D-2 -0.87169 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.00806 0.00000
|
|
34 13F+1 0.00628 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00628 0.00000 0.00000 0.00849
|
|
36 13F+2 0.00000 -0.00555 0.00000 0.00000 0.00868
|
|
37 13F-2 -0.00555 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.01065 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00549 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.19075 0.00000
|
|
41 14F+1 -0.04418 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.04418 0.00000 0.00000 -0.15652
|
|
43 14F+2 0.00000 0.10879 0.00000 0.00000 -0.07958
|
|
44 14F-2 0.10879 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.20878 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 -0.18353 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 -0.01477 0.00000
|
|
48 15G+1 0.00370 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00370 0.00000 0.00000 0.01239
|
|
50 15G+2 0.00000 -0.00256 0.00000 0.00000 0.01748
|
|
51 15G-2 -0.00256 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 -0.02392 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.03851 0.00000
|
|
54 15G+4 0.00000 -0.00105 0.00000 0.00000 0.02236
|
|
55 15G-4 0.00105 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.04043 0.00000 -0.00262 0.00954
|
|
57 2S 0.00000 -0.11860 0.00000 -0.19767 -0.00990
|
|
58 3S 0.00000 -1.99374 0.00000 -3.51101 -1.58074
|
|
59 4S 0.00000 -2.24517 0.00000 -0.39230 -0.26195
|
|
60 5PX 0.00226 0.00000 0.03793 0.00000 0.00000
|
|
61 5PY 0.00000 0.00910 0.00000 -0.01215 -0.03429
|
|
62 5PZ 0.00000 -0.02350 0.00000 0.03007 -0.02850
|
|
63 6PX 0.01304 0.00000 -0.12143 0.00000 0.00000
|
|
64 6PY 0.00000 0.07590 0.00000 0.25781 0.20444
|
|
65 6PZ 0.00000 0.02437 0.00000 -0.21551 0.05320
|
|
66 7PX 0.45371 0.00000 1.21059 0.00000 0.00000
|
|
67 7PY 0.00000 1.30038 0.00000 0.68995 -0.60702
|
|
68 7PZ 0.00000 -1.10998 0.00000 0.72398 -1.37457
|
|
69 8D 0 0.00000 0.00103 0.00000 0.00457 0.00565
|
|
70 8D+1 -0.00343 0.00000 0.00122 0.00000 0.00000
|
|
71 8D-1 0.00000 -0.00485 0.00000 0.01620 0.00283
|
|
72 8D+2 0.00000 -0.00607 0.00000 0.01180 0.00942
|
|
73 8D-2 0.00623 0.00000 0.00446 0.00000 0.00000
|
|
74 9D 0 0.00000 -0.00015 0.00000 0.05637 -0.10168
|
|
75 9D+1 0.02808 0.00000 0.06323 0.00000 0.00000
|
|
76 9D-1 0.00000 0.10928 0.00000 -0.03432 0.14495
|
|
77 9D+2 0.00000 0.09896 0.00000 0.07023 -0.05981
|
|
78 9D-2 -0.10285 0.00000 -0.13892 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00320 0.00000 -0.00549 0.00947
|
|
80 10F+1 -0.00461 0.00000 0.00053 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00506 0.00000 -0.01651 0.03415
|
|
82 10F+2 0.00000 0.00638 0.00000 -0.00885 0.01432
|
|
83 10F-2 -0.00270 0.00000 -0.01970 0.00000 0.00000
|
|
84 10F+3 -0.01247 0.00000 -0.02769 0.00000 0.00000
|
|
85 10F-3 0.00000 -0.00071 0.00000 -0.00182 0.01100
|
|
86 3 H 1S 0.03502 -0.02022 0.00000 -0.00262 -0.00477
|
|
87 2S -0.10271 0.05930 0.00000 -0.19767 0.00495
|
|
88 3S -1.72663 0.99687 0.00000 -3.51101 0.79037
|
|
89 4S -1.94437 1.12258 0.00000 -0.39230 0.13098
|
|
90 5PX 0.00739 -0.00296 -0.01897 -0.01052 0.00126
|
|
91 5PY -0.00296 0.00397 -0.03285 0.00607 -0.03210
|
|
92 5PZ -0.02035 0.01175 0.00000 0.03007 0.01425
|
|
93 6PX 0.06018 -0.02722 0.06071 0.22327 -0.03770
|
|
94 6PY -0.02722 0.02875 0.10516 -0.12891 0.13915
|
|
95 6PZ 0.02110 -0.01218 0.00000 -0.21551 -0.02660
|
|
96 7PX 1.08872 -0.36662 -0.60529 0.59752 -0.29651
|
|
97 7PY -0.36662 0.66538 -1.04840 -0.34498 -1.12059
|
|
98 7PZ -0.96127 0.55499 0.00000 0.72398 0.68729
|
|
99 8D 0 0.00089 -0.00052 0.00000 0.00457 -0.00283
|
|
100 8D+1 -0.00449 0.00062 -0.00061 0.01403 -0.00045
|
|
101 8D-1 0.00062 -0.00378 -0.00106 -0.00810 0.00204
|
|
102 8D+2 0.00533 0.00316 -0.00387 -0.00590 -0.00193
|
|
103 8D-2 -0.00300 0.00533 -0.00223 0.01022 -0.00656
|
|
104 9D 0 -0.00013 0.00007 0.00000 0.05637 0.05084
|
|
105 9D+1 0.08898 -0.03516 -0.03161 -0.02972 -0.08742
|
|
106 9D-1 -0.03516 0.04838 -0.05476 0.01716 -0.00647
|
|
107 9D+2 -0.08739 -0.05240 0.12031 -0.03511 0.07949
|
|
108 9D-2 0.04850 -0.08739 0.06946 0.06082 0.08042
|
|
109 10F 0 0.00277 -0.00160 0.00000 -0.00549 -0.00474
|
|
110 10F+1 0.00264 -0.00419 -0.00026 -0.01430 -0.01300
|
|
111 10F-1 -0.00419 -0.00219 -0.00046 0.00826 0.01164
|
|
112 10F+2 -0.00393 -0.00043 0.01706 0.00442 0.01686
|
|
113 10F-2 0.00411 -0.00393 0.00985 -0.00766 0.00147
|
|
114 10F+3 0.00624 0.01080 -0.02769 0.00000 -0.01743
|
|
115 10F-3 -0.00062 0.00036 0.00000 -0.00182 -0.00550
|
|
116 4 H 1S -0.03502 -0.02022 0.00000 -0.00262 -0.00477
|
|
117 2S 0.10271 0.05930 0.00000 -0.19767 0.00495
|
|
118 3S 1.72663 0.99687 0.00000 -3.51101 0.79037
|
|
119 4S 1.94437 1.12258 0.00000 -0.39230 0.13098
|
|
120 5PX 0.00739 0.00296 -0.01897 0.01052 -0.00126
|
|
121 5PY 0.00296 0.00397 0.03285 0.00607 -0.03210
|
|
122 5PZ 0.02035 0.01175 0.00000 0.03007 0.01425
|
|
123 6PX 0.06018 0.02722 0.06071 -0.22327 0.03770
|
|
124 6PY 0.02722 0.02875 -0.10516 -0.12891 0.13915
|
|
125 6PZ -0.02110 -0.01218 0.00000 -0.21551 -0.02660
|
|
126 7PX 1.08872 0.36662 -0.60529 -0.59752 0.29651
|
|
127 7PY 0.36662 0.66538 1.04840 -0.34498 -1.12059
|
|
128 7PZ 0.96127 0.55499 0.00000 0.72398 0.68729
|
|
129 8D 0 -0.00089 -0.00052 0.00000 0.00457 -0.00283
|
|
130 8D+1 -0.00449 -0.00062 -0.00061 -0.01403 0.00045
|
|
131 8D-1 -0.00062 -0.00378 0.00106 -0.00810 0.00204
|
|
132 8D+2 -0.00533 0.00316 0.00387 -0.00590 -0.00193
|
|
133 8D-2 -0.00300 -0.00533 -0.00223 -0.01022 0.00656
|
|
134 9D 0 0.00013 0.00007 0.00000 0.05637 0.05084
|
|
135 9D+1 0.08898 0.03516 -0.03161 0.02972 0.08742
|
|
136 9D-1 0.03516 0.04838 0.05476 0.01716 -0.00647
|
|
137 9D+2 0.08739 -0.05240 -0.12031 -0.03511 0.07949
|
|
138 9D-2 0.04850 0.08739 0.06946 -0.06082 -0.08042
|
|
139 10F 0 -0.00277 -0.00160 0.00000 -0.00549 -0.00474
|
|
140 10F+1 0.00264 0.00419 -0.00026 0.01430 0.01300
|
|
141 10F-1 0.00419 -0.00219 0.00046 0.00826 0.01164
|
|
142 10F+2 0.00393 -0.00043 -0.01706 0.00442 0.01686
|
|
143 10F-2 0.00411 0.00393 0.00985 0.00766 -0.00147
|
|
144 10F+3 0.00624 -0.01080 -0.02769 0.00000 0.01743
|
|
145 10F-3 0.00062 0.00036 0.00000 -0.00182 -0.00550
|
|
21 22 23 24 25
|
|
(E)--V (E)--V (E)--V (A1)--V (E)--V
|
|
Eigenvalues -- 0.93206 1.07000 1.07000 1.15427 1.21415
|
|
1 1 N 1S 0.00000 0.00000 0.00000 -0.03986 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.06560 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.37031 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 4.79147 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 9.47044 0.00000
|
|
6 6PX 0.03580 0.03929 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.03929 0.00000 -0.08264
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.09832 0.00000
|
|
9 7PX 0.00408 0.20577 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.20577 0.00000 -0.05080
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.12195 0.00000
|
|
12 8PX 1.03786 0.86430 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.86430 0.00000 -5.91462
|
|
14 8PZ 0.00000 0.00000 0.00000 -2.66766 0.00000
|
|
15 9PX 2.39421 -0.19960 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 -0.19960 0.00000 -3.88669
|
|
17 9PZ 0.00000 0.00000 0.00000 -2.85437 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.01693 0.00000
|
|
19 10D+1 0.00201 0.00701 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00701 0.00000 -0.01975
|
|
21 10D+2 0.00000 0.00000 0.00483 0.00000 -0.02730
|
|
22 10D-2 0.00066 0.00483 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.04130 0.00000
|
|
24 11D+1 -0.02327 -0.03212 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.03212 0.00000 0.38676
|
|
26 11D+2 0.00000 0.00000 0.01503 0.00000 0.38949
|
|
27 11D-2 -0.03419 0.01503 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 1.08771 0.00000
|
|
29 12D+1 0.04262 0.72206 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.72206 0.00000 2.27092
|
|
31 12D+2 0.00000 0.00000 1.49428 0.00000 1.52286
|
|
32 12D-2 -0.06522 1.49428 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.01955 0.00000
|
|
34 13F+1 0.00849 -0.00108 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.00108 0.00000 0.01218
|
|
36 13F+2 0.00000 0.00000 0.03079 0.00000 -0.02457
|
|
37 13F-2 0.00868 0.03079 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.03323 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00268 0.00000
|
|
41 14F+1 -0.15652 -0.04341 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.04341 0.00000 -0.05966
|
|
43 14F+2 0.00000 0.00000 -0.35234 0.00000 -0.23184
|
|
44 14F-2 -0.07958 -0.35234 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.15430 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 -0.03649 0.00000
|
|
48 15G+1 0.01239 -0.01435 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 -0.01435 0.00000 -0.03186
|
|
50 15G+2 0.00000 0.00000 0.01623 0.00000 0.01108
|
|
51 15G-2 0.01748 0.01623 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00580 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00670 0.00000 -0.03610
|
|
55 15G-4 -0.02236 -0.00670 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00000 -0.05803 -0.01525 -0.07231
|
|
57 2S 0.00000 0.00000 0.42137 0.09337 0.13731
|
|
58 3S 0.00000 0.00000 -0.24418 -4.35623 10.38812
|
|
59 4S 0.00000 0.00000 -0.90951 -0.70454 1.03681
|
|
60 5PX -0.03137 0.02047 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.00000 0.02178 -0.01534 0.08534
|
|
62 5PZ 0.00000 0.00000 -0.00672 0.00324 -0.03207
|
|
63 6PX 0.11738 -0.15254 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 0.00000 -0.34878 0.08635 -0.85243
|
|
65 6PZ 0.00000 0.00000 0.08685 0.00628 0.34222
|
|
66 7PX -1.29177 -0.32557 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 1.75549 2.38287 -4.49133
|
|
68 7PZ 0.00000 0.00000 -0.74325 0.13235 1.42339
|
|
69 8D 0 0.00000 0.00000 -0.01867 -0.00806 0.00196
|
|
70 8D+1 0.00178 0.00673 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 -0.01523 -0.00259 -0.01332
|
|
72 8D+2 0.00000 0.00000 -0.02601 -0.01150 -0.00597
|
|
73 8D-2 -0.00572 0.00496 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.06587 0.21284 -0.26854
|
|
75 9D+1 -0.05694 -0.08867 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.20280 0.04628 -0.34698
|
|
77 9D+2 0.00000 0.00000 0.15957 0.27579 -0.56140
|
|
78 9D-2 0.12592 0.15136 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.01650 0.01528 -0.02487
|
|
80 10F+1 0.00413 0.00752 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00354 -0.02818 0.02280
|
|
82 10F+2 0.00000 0.00000 0.03656 0.00580 -0.03784
|
|
83 10F-2 0.01771 0.01675 0.00000 0.00000 0.00000
|
|
84 10F+3 0.02013 0.02051 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 -0.01289 -0.03368 0.04196
|
|
86 3 H 1S 0.00826 -0.05025 0.02901 -0.01525 0.03615
|
|
87 2S -0.00857 0.36492 -0.21069 0.09337 -0.06865
|
|
88 3S -1.36896 -0.21146 0.12209 -4.35623 -5.19406
|
|
89 4S -0.22686 -0.78766 0.45476 -0.70454 -0.51841
|
|
90 5PX -0.03356 0.02145 -0.00057 -0.01329 -0.04603
|
|
91 5PY 0.00126 -0.00057 0.02079 0.00767 0.00560
|
|
92 5PZ -0.02468 -0.00582 0.00336 0.00324 0.01604
|
|
93 6PX 0.18268 -0.29972 0.08498 0.07478 0.42297
|
|
94 6PY -0.03770 0.08498 -0.20160 -0.04317 -0.11982
|
|
95 6PZ 0.04607 0.07521 -0.04342 0.00628 -0.17111
|
|
96 7PX -0.77821 1.23522 -0.90112 2.06362 1.99904
|
|
97 7PY -0.29651 -0.90112 0.19470 -1.19143 -1.02889
|
|
98 7PZ -1.19041 -0.64367 0.37162 0.13235 -0.71170
|
|
99 8D 0 0.00490 -0.01617 0.00934 -0.00806 -0.00098
|
|
100 8D+1 0.00257 -0.00974 0.00951 -0.00224 0.00858
|
|
101 8D-1 -0.00045 0.00951 0.00124 0.00129 0.00155
|
|
102 8D+2 -0.00656 0.01341 -0.00278 0.00575 -0.00123
|
|
103 8D-2 0.00564 -0.01827 0.01341 -0.00996 0.00274
|
|
104 9D 0 -0.08806 0.05705 -0.03294 0.21284 0.13427
|
|
105 9D+1 0.09447 0.12993 -0.12621 0.04008 0.14098
|
|
106 9D-1 -0.08742 -0.12621 -0.01580 -0.02314 -0.10279
|
|
107 9D+2 0.08042 -0.00356 0.15341 -0.13789 -0.20955
|
|
108 9D-2 -0.01338 0.15752 -0.00356 0.23884 0.20314
|
|
109 10F 0 0.00820 0.01429 -0.00825 0.01528 0.01244
|
|
110 10F+1 0.02665 0.00454 0.00172 -0.02440 -0.01030
|
|
111 10F-1 -0.01300 0.00172 0.00653 0.01409 0.00496
|
|
112 10F+2 0.00147 -0.00858 0.02170 -0.00290 -0.01452
|
|
113 10F-2 0.01516 0.03161 -0.00858 0.00503 0.01347
|
|
114 10F+3 -0.01007 -0.01025 -0.01776 0.00000 0.01238
|
|
115 10F-3 0.00953 -0.01116 0.00645 -0.03368 -0.02098
|
|
116 4 H 1S -0.00826 0.05025 0.02901 -0.01525 0.03615
|
|
117 2S 0.00857 -0.36492 -0.21069 0.09337 -0.06865
|
|
118 3S 1.36896 0.21146 0.12209 -4.35623 -5.19406
|
|
119 4S 0.22686 0.78766 0.45476 -0.70454 -0.51841
|
|
120 5PX -0.03356 0.02145 0.00057 0.01329 0.04603
|
|
121 5PY -0.00126 0.00057 0.02079 0.00767 0.00560
|
|
122 5PZ 0.02468 0.00582 0.00336 0.00324 0.01604
|
|
123 6PX 0.18268 -0.29972 -0.08498 -0.07478 -0.42297
|
|
124 6PY 0.03770 -0.08498 -0.20160 -0.04317 -0.11982
|
|
125 6PZ -0.04607 -0.07521 -0.04342 0.00628 -0.17111
|
|
126 7PX -0.77821 1.23522 0.90112 -2.06362 -1.99904
|
|
127 7PY 0.29651 0.90112 0.19470 -1.19143 -1.02889
|
|
128 7PZ 1.19041 0.64367 0.37162 0.13235 -0.71170
|
|
129 8D 0 -0.00490 0.01617 0.00934 -0.00806 -0.00098
|
|
130 8D+1 0.00257 -0.00974 -0.00951 0.00224 -0.00858
|
|
131 8D-1 0.00045 -0.00951 0.00124 0.00129 0.00155
|
|
132 8D+2 0.00656 -0.01341 -0.00278 0.00575 -0.00123
|
|
133 8D-2 0.00564 -0.01827 -0.01341 0.00996 -0.00274
|
|
134 9D 0 0.08806 -0.05705 -0.03294 0.21284 0.13427
|
|
135 9D+1 0.09447 0.12993 0.12621 -0.04008 -0.14098
|
|
136 9D-1 0.08742 0.12621 -0.01580 -0.02314 -0.10279
|
|
137 9D+2 -0.08042 0.00356 0.15341 -0.13789 -0.20955
|
|
138 9D-2 -0.01338 0.15752 0.00356 -0.23884 -0.20314
|
|
139 10F 0 -0.00820 -0.01429 -0.00825 0.01528 0.01244
|
|
140 10F+1 0.02665 0.00454 -0.00172 0.02440 0.01030
|
|
141 10F-1 0.01300 -0.00172 0.00653 0.01409 0.00496
|
|
142 10F+2 -0.00147 0.00858 0.02170 -0.00290 -0.01452
|
|
143 10F-2 0.01516 0.03161 0.00858 -0.00503 -0.01347
|
|
144 10F+3 -0.01007 -0.01025 0.01776 0.00000 -0.01238
|
|
145 10F-3 -0.00953 0.01116 0.00645 -0.03368 -0.02098
|
|
26 27 28 29 30
|
|
(E)--V (E)--V (E)--V (A1)--V (A1)--V
|
|
Eigenvalues -- 1.21415 1.28035 1.28035 1.29778 1.58911
|
|
1 1 N 1S 0.00000 0.00000 0.00000 -0.05582 0.02852
|
|
2 2S 0.00000 0.00000 0.00000 0.04526 -0.08080
|
|
3 3S 0.00000 0.00000 0.00000 -1.16764 -1.11651
|
|
4 4S 0.00000 0.00000 0.00000 8.38243 5.68009
|
|
5 5S 0.00000 0.00000 0.00000 12.66448 7.79216
|
|
6 6PX -0.08264 -0.03173 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.03173 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 -0.04505 0.02613
|
|
9 7PX -0.05080 -0.09271 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -0.09271 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 -0.18138 -0.00838
|
|
12 8PX -5.91462 -1.44224 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 -1.44224 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 -2.12620 -2.36372
|
|
15 9PX -3.88669 0.23626 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.23626 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 -1.48519 -2.11161
|
|
18 10D 0 0.00000 0.00000 0.00000 -0.00447 0.02212
|
|
19 10D+1 -0.01975 -0.02377 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.02377 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.00684 0.00000 0.00000
|
|
22 10D-2 -0.02730 -0.00684 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 -0.20216 -0.27445
|
|
24 11D+1 0.38676 0.04984 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.04984 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.22612 0.00000 0.00000
|
|
27 11D-2 0.38949 0.22612 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -2.39606 -0.02634
|
|
29 12D+1 2.27092 -1.58195 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -1.58195 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 2.90359 0.00000 0.00000
|
|
32 12D-2 1.52286 2.90359 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.02030 0.02482
|
|
34 13F+1 0.01218 -0.01769 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.01769 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.01075 0.00000 0.00000
|
|
37 13F-2 -0.02457 0.01075 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 -0.01824 -0.04595
|
|
40 14F 0 0.00000 0.00000 0.00000 0.18909 0.26245
|
|
41 14F+1 -0.05966 0.32834 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.32834 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.27462 0.00000 0.00000
|
|
44 14F-2 -0.23184 -0.27462 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 -0.44845 -0.22269
|
|
47 15G 0 0.00000 0.00000 0.00000 0.02849 -0.02877
|
|
48 15G+1 -0.03186 -0.00738 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 -0.00738 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.02322 0.00000 0.00000
|
|
51 15G-2 0.01108 -0.02322 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.04537 0.03810
|
|
54 15G+4 0.00000 0.00000 0.00536 0.00000 0.00000
|
|
55 15G-4 0.03610 -0.00536 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00000 -0.00783 0.02636 0.07000
|
|
57 2S 0.00000 0.00000 0.27977 -0.27829 0.58143
|
|
58 3S 0.00000 0.00000 2.95230 -6.44963 -5.19915
|
|
59 4S 0.00000 0.00000 0.34142 -0.71945 -0.02586
|
|
60 5PX -0.02097 0.03533 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.00000 -0.01527 -0.02642 -0.09714
|
|
62 5PZ 0.00000 0.00000 -0.03115 0.02326 0.01464
|
|
63 6PX 0.12438 -0.17742 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 0.00000 -0.10839 0.46112 0.81024
|
|
65 6PZ 0.00000 0.00000 0.25480 -0.25667 -0.17346
|
|
66 7PX 0.12526 -1.92699 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 -1.52916 2.24353 1.28996
|
|
68 7PZ 0.00000 0.00000 1.62340 -1.86875 -0.19781
|
|
69 8D 0 0.00000 0.00000 -0.01210 0.01323 -0.00885
|
|
70 8D+1 0.00650 0.00728 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00829 -0.00086 0.01020
|
|
72 8D+2 0.00000 0.00000 -0.00429 0.01042 0.02506
|
|
73 8D-2 0.00035 -0.02920 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.17375 -0.05447 0.25423
|
|
75 9D+1 -0.02139 -0.08375 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 -0.40226 0.41410 0.19895
|
|
77 9D+2 0.00000 0.00000 -0.07572 0.25493 0.22673
|
|
78 9D-2 -0.09227 0.49417 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 -0.01908 0.02209 0.01992
|
|
80 10F+1 -0.00099 0.02007 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 -0.03467 0.01953 -0.01377
|
|
82 10F+2 0.00000 0.00000 -0.03403 0.04268 0.02560
|
|
83 10F-2 -0.00674 0.00113 0.00000 0.00000 0.00000
|
|
84 10F+3 -0.01429 0.05840 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00763 -0.02345 -0.02438
|
|
86 3 H 1S -0.06262 -0.00678 0.00391 0.02636 0.07000
|
|
87 2S 0.11891 0.24228 -0.13988 -0.27829 0.58143
|
|
88 3S 8.99637 2.55677 -1.47615 -6.44963 -5.19915
|
|
89 4S 0.89790 0.29568 -0.17071 -0.71945 -0.02586
|
|
90 5PX 0.05876 -0.00262 0.02191 -0.02288 -0.08412
|
|
91 5PY -0.04603 0.02191 0.02268 0.01321 0.04857
|
|
92 5PZ -0.02778 -0.02697 0.01557 0.02326 0.01464
|
|
93 6PX -0.60823 -0.12565 -0.02989 0.39934 0.70169
|
|
94 6PY 0.42297 -0.02989 -0.16016 -0.23056 -0.40512
|
|
95 6PZ 0.29637 0.22066 -0.12740 -0.25667 -0.17346
|
|
96 7PX -3.33718 -1.62862 -0.17226 1.94295 1.11714
|
|
97 7PY 1.99904 -0.17226 -1.82753 -1.12176 -0.64498
|
|
98 7PZ 1.23270 1.40591 -0.81170 -1.86875 -0.19781
|
|
99 8D 0 0.00170 -0.01048 0.00605 0.01323 -0.00885
|
|
100 8D+1 -0.00836 0.00804 -0.00044 -0.00074 0.00884
|
|
101 8D-1 0.00858 -0.00044 0.00753 0.00043 -0.00510
|
|
102 8D+2 0.00274 -0.01078 -0.02297 -0.00521 -0.01253
|
|
103 8D-2 -0.00439 -0.01052 -0.01078 0.00903 0.02170
|
|
104 9D 0 -0.23256 0.15047 -0.08687 -0.05447 0.25423
|
|
105 9D+1 -0.26558 -0.32264 0.13792 0.35862 0.17230
|
|
106 9D-1 0.14098 0.13792 -0.16338 -0.20705 -0.09948
|
|
107 9D+2 0.20314 0.24677 0.35169 -0.12746 -0.11337
|
|
108 9D-2 -0.44412 0.06675 0.24677 0.22077 0.19636
|
|
109 10F 0 -0.02154 -0.01653 0.00954 0.02209 0.01992
|
|
110 10F+1 0.01685 -0.02098 0.02370 0.01692 -0.01192
|
|
111 10F-1 -0.01030 0.02370 0.00639 -0.00977 0.00688
|
|
112 10F+2 0.01347 0.01522 -0.00766 -0.02134 -0.01280
|
|
113 10F-2 -0.03007 -0.02524 0.01522 0.03697 0.02217
|
|
114 10F+3 0.00715 -0.02920 -0.05057 0.00000 0.00000
|
|
115 10F-3 0.03634 0.00661 -0.00381 -0.02345 -0.02438
|
|
116 4 H 1S 0.06262 0.00678 0.00391 0.02636 0.07000
|
|
117 2S -0.11891 -0.24228 -0.13988 -0.27829 0.58143
|
|
118 3S -8.99637 -2.55677 -1.47615 -6.44963 -5.19915
|
|
119 4S -0.89790 -0.29568 -0.17071 -0.71945 -0.02586
|
|
120 5PX 0.05876 -0.00262 -0.02191 0.02288 0.08412
|
|
121 5PY 0.04603 -0.02191 0.02268 0.01321 0.04857
|
|
122 5PZ 0.02778 0.02697 0.01557 0.02326 0.01464
|
|
123 6PX -0.60823 -0.12565 0.02989 -0.39934 -0.70169
|
|
124 6PY -0.42297 0.02989 -0.16016 -0.23056 -0.40512
|
|
125 6PZ -0.29637 -0.22066 -0.12740 -0.25667 -0.17346
|
|
126 7PX -3.33718 -1.62862 0.17226 -1.94295 -1.11714
|
|
127 7PY -1.99904 0.17226 -1.82753 -1.12176 -0.64498
|
|
128 7PZ -1.23270 -1.40591 -0.81170 -1.86875 -0.19781
|
|
129 8D 0 -0.00170 0.01048 0.00605 0.01323 -0.00885
|
|
130 8D+1 -0.00836 0.00804 0.00044 0.00074 -0.00884
|
|
131 8D-1 -0.00858 0.00044 0.00753 0.00043 -0.00510
|
|
132 8D+2 -0.00274 0.01078 -0.02297 -0.00521 -0.01253
|
|
133 8D-2 -0.00439 -0.01052 0.01078 -0.00903 -0.02170
|
|
134 9D 0 0.23256 -0.15047 -0.08687 -0.05447 0.25423
|
|
135 9D+1 -0.26558 -0.32264 -0.13792 -0.35862 -0.17230
|
|
136 9D-1 -0.14098 -0.13792 -0.16338 -0.20705 -0.09948
|
|
137 9D+2 -0.20314 -0.24677 0.35169 -0.12746 -0.11337
|
|
138 9D-2 -0.44412 0.06675 -0.24677 -0.22077 -0.19636
|
|
139 10F 0 0.02154 0.01653 0.00954 0.02209 0.01992
|
|
140 10F+1 0.01685 -0.02098 -0.02370 -0.01692 0.01192
|
|
141 10F-1 0.01030 -0.02370 0.00639 -0.00977 0.00688
|
|
142 10F+2 -0.01347 -0.01522 -0.00766 -0.02134 -0.01280
|
|
143 10F-2 -0.03007 -0.02524 -0.01522 -0.03697 -0.02217
|
|
144 10F+3 0.00715 -0.02920 0.05057 0.00000 0.00000
|
|
145 10F-3 -0.03634 -0.00661 -0.00381 -0.02345 -0.02438
|
|
31 32 33 34 35
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 1.62620 1.62620 2.08784 2.21497 2.21497
|
|
1 1 N 1S 0.00000 0.00000 -0.02837 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.05750 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.23219 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 -0.82933 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 -1.11798 0.00000 0.00000
|
|
6 6PX 0.00000 0.15413 0.00000 -0.08439 0.00000
|
|
7 6PY 0.15413 0.00000 0.00000 0.00000 0.08439
|
|
8 6PZ 0.00000 0.00000 0.03710 0.00000 0.00000
|
|
9 7PX 0.00000 0.04212 0.00000 -0.33909 0.00000
|
|
10 7PY 0.04212 0.00000 0.00000 0.00000 0.33909
|
|
11 7PZ 0.00000 0.00000 0.38772 0.00000 0.00000
|
|
12 8PX 0.00000 -0.69836 0.00000 2.95893 0.00000
|
|
13 8PY -0.69836 0.00000 0.00000 0.00000 -2.95893
|
|
14 8PZ 0.00000 0.00000 -0.37198 0.00000 0.00000
|
|
15 9PX 0.00000 1.47144 0.00000 0.54242 0.00000
|
|
16 9PY 1.47144 0.00000 0.00000 0.00000 -0.54242
|
|
17 9PZ 0.00000 0.00000 1.14130 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.02301 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.02917 0.00000 0.01284 0.00000
|
|
20 10D-1 -0.02917 0.00000 0.00000 0.00000 -0.01284
|
|
21 10D+2 -0.00659 0.00000 0.00000 0.00000 -0.03247
|
|
22 10D-2 0.00000 -0.00659 0.00000 0.03247 0.00000
|
|
23 11D 0 0.00000 0.00000 0.10043 0.00000 0.00000
|
|
24 11D+1 0.00000 0.28693 0.00000 -0.27580 0.00000
|
|
25 11D-1 0.28693 0.00000 0.00000 0.00000 0.27580
|
|
26 11D+2 0.28084 0.00000 0.00000 0.00000 0.17292
|
|
27 11D-2 0.00000 0.28084 0.00000 -0.17292 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.95415 0.00000 0.00000
|
|
29 12D+1 0.00000 -0.92655 0.00000 0.68342 0.00000
|
|
30 12D-1 -0.92655 0.00000 0.00000 0.00000 -0.68342
|
|
31 12D+2 -1.08456 0.00000 0.00000 0.00000 0.55846
|
|
32 12D-2 0.00000 -1.08456 0.00000 -0.55846 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00033 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00327 0.00000 -0.00132 0.00000
|
|
35 13F-1 0.00327 0.00000 0.00000 0.00000 0.00132
|
|
36 13F+2 -0.04750 0.00000 0.00000 0.00000 -0.01519
|
|
37 13F-2 0.00000 -0.04750 0.00000 0.01519 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.01066 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.05540 0.00000 0.00000
|
|
41 14F+1 0.00000 0.08358 0.00000 -0.30252 0.00000
|
|
42 14F-1 0.08358 0.00000 0.00000 0.00000 0.30252
|
|
43 14F+2 0.22419 0.00000 0.00000 0.00000 0.02349
|
|
44 14F-2 0.00000 0.22419 0.00000 -0.02349 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.07523 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 -0.02364 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00298 0.00000 0.04125 0.00000
|
|
49 15G-1 0.00298 0.00000 0.00000 0.00000 -0.04125
|
|
50 15G+2 -0.02815 0.00000 0.00000 0.00000 -0.03460
|
|
51 15G-2 0.00000 -0.02815 0.00000 0.03460 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00641 0.00000 0.00000
|
|
54 15G+4 -0.01928 0.00000 0.00000 0.00000 -0.05378
|
|
55 15G-4 0.00000 0.01928 0.00000 -0.05378 0.00000
|
|
56 2 H 1S -0.04391 0.00000 -0.00562 0.00000 -0.03239
|
|
57 2S -1.32797 0.00000 -0.36028 0.00000 -0.18804
|
|
58 3S 0.67019 0.00000 0.91589 0.00000 3.32662
|
|
59 4S -1.23497 0.00000 -0.01323 0.00000 -0.01232
|
|
60 5PX 0.00000 -0.05103 0.00000 -0.07673 0.00000
|
|
61 5PY 0.08590 0.00000 0.00290 0.00000 0.00617
|
|
62 5PZ -0.03840 0.00000 -0.02301 0.00000 -0.08659
|
|
63 6PX 0.00000 0.34183 0.00000 0.53677 0.00000
|
|
64 6PY -0.40469 0.00000 -0.01053 0.00000 -0.31111
|
|
65 6PZ 0.22475 0.00000 0.16958 0.00000 0.71289
|
|
66 7PX 0.00000 -0.12553 0.00000 -0.19545 0.00000
|
|
67 7PY 0.01805 0.00000 -0.35376 0.00000 -1.33521
|
|
68 7PZ 0.11646 0.00000 -0.37343 0.00000 0.91292
|
|
69 8D 0 0.00137 0.00000 -0.05112 0.00000 -0.00267
|
|
70 8D+1 0.00000 0.01728 0.00000 0.06412 0.00000
|
|
71 8D-1 -0.00848 0.00000 -0.02871 0.00000 0.01100
|
|
72 8D+2 -0.00223 0.00000 0.04671 0.00000 -0.05663
|
|
73 8D-2 0.00000 0.01067 0.00000 0.02873 0.00000
|
|
74 9D 0 -0.04267 0.00000 0.42960 0.00000 0.12283
|
|
75 9D+1 0.00000 -0.06367 0.00000 -0.58189 0.00000
|
|
76 9D-1 -0.29288 0.00000 0.10308 0.00000 -0.69456
|
|
77 9D+2 -0.23744 0.00000 -0.38837 0.00000 0.18735
|
|
78 9D-2 0.00000 -0.29173 0.00000 -0.18933 0.00000
|
|
79 10F 0 -0.02943 0.00000 -0.00824 0.00000 -0.03499
|
|
80 10F+1 0.00000 -0.00875 0.00000 0.00074 0.00000
|
|
81 10F-1 -0.00292 0.00000 -0.02258 0.00000 -0.04689
|
|
82 10F+2 -0.05877 0.00000 -0.01459 0.00000 -0.04418
|
|
83 10F-2 0.00000 -0.00973 0.00000 0.05035 0.00000
|
|
84 10F+3 0.00000 -0.01894 0.00000 0.00483 0.00000
|
|
85 10F-3 0.03057 0.00000 0.02224 0.00000 0.01920
|
|
86 3 H 1S 0.02195 -0.03803 -0.00562 0.02805 0.01620
|
|
87 2S 0.66399 -1.15006 -0.36028 0.16284 0.09402
|
|
88 3S -0.33510 0.58040 0.91589 -2.88093 -1.66331
|
|
89 4S 0.61749 -1.06952 -0.01323 0.01067 0.00616
|
|
90 5PX -0.05929 0.05167 0.00251 -0.02381 0.03055
|
|
91 5PY -0.01679 -0.05929 -0.00145 -0.03055 0.05909
|
|
92 5PZ 0.01920 -0.03326 -0.02301 0.07499 0.04329
|
|
93 6PX 0.32325 -0.21806 -0.00912 0.36753 -0.09771
|
|
94 6PY 0.15520 0.32325 0.00526 0.09771 -0.48036
|
|
95 6PZ -0.11238 0.19464 0.16958 -0.61738 -0.35645
|
|
96 7PX -0.06217 -0.01785 -0.30636 0.95255 0.66279
|
|
97 7PY -0.08964 -0.06217 0.17688 -0.66279 -0.18722
|
|
98 7PZ -0.05823 0.10086 -0.37343 -0.79061 -0.45646
|
|
99 8D 0 -0.00069 0.00119 -0.05112 0.00232 0.00134
|
|
100 8D+1 0.01115 -0.00204 -0.02486 0.00778 -0.03253
|
|
101 8D-1 0.01084 0.01115 0.01435 0.03253 -0.04534
|
|
102 8D+2 0.00744 0.00559 -0.02335 -0.01208 -0.03570
|
|
103 8D-2 0.00559 0.00099 0.04045 0.04966 0.01208
|
|
104 9D 0 0.02134 -0.03696 0.42960 -0.10637 -0.06141
|
|
105 9D+1 0.09925 -0.23557 0.08927 0.37545 0.55272
|
|
106 9D-1 -0.12097 0.09925 -0.05154 -0.55272 0.26278
|
|
107 9D+2 -0.27816 -0.02351 0.19419 -0.00086 0.18884
|
|
108 9D-2 -0.02351 -0.25101 -0.33634 -0.18784 0.00086
|
|
109 10F 0 0.01472 -0.02549 -0.00824 0.03030 0.01750
|
|
110 10F+1 -0.00252 -0.00438 -0.01955 0.03535 0.01999
|
|
111 10F-1 -0.00729 -0.00252 0.01129 -0.01999 -0.01227
|
|
112 10F+2 -0.02199 0.02123 0.00730 0.00267 -0.04881
|
|
113 10F-2 0.02123 -0.04651 -0.01264 0.04573 -0.00267
|
|
114 10F+3 0.01640 0.00947 0.00000 -0.00241 0.00418
|
|
115 10F-3 -0.01529 0.02648 0.02224 -0.01663 -0.00960
|
|
116 4 H 1S 0.02195 0.03803 -0.00562 -0.02805 0.01620
|
|
117 2S 0.66399 1.15006 -0.36028 -0.16284 0.09402
|
|
118 3S -0.33510 -0.58040 0.91589 2.88093 -1.66331
|
|
119 4S 0.61749 1.06952 -0.01323 -0.01067 0.00616
|
|
120 5PX 0.05929 0.05167 -0.00251 -0.02381 -0.03055
|
|
121 5PY -0.01679 0.05929 -0.00145 0.03055 0.05909
|
|
122 5PZ 0.01920 0.03326 -0.02301 -0.07499 0.04329
|
|
123 6PX -0.32325 -0.21806 0.00912 0.36753 0.09771
|
|
124 6PY 0.15520 -0.32325 0.00526 -0.09771 -0.48036
|
|
125 6PZ -0.11238 -0.19464 0.16958 0.61738 -0.35645
|
|
126 7PX 0.06217 -0.01785 0.30636 0.95255 -0.66279
|
|
127 7PY -0.08964 0.06217 0.17688 0.66279 -0.18722
|
|
128 7PZ -0.05823 -0.10086 -0.37343 0.79061 -0.45646
|
|
129 8D 0 -0.00069 -0.00119 -0.05112 -0.00232 0.00134
|
|
130 8D+1 -0.01115 -0.00204 0.02486 0.00778 0.03253
|
|
131 8D-1 0.01084 -0.01115 0.01435 -0.03253 -0.04534
|
|
132 8D+2 0.00744 -0.00559 -0.02335 0.01208 -0.03570
|
|
133 8D-2 -0.00559 0.00099 -0.04045 0.04966 -0.01208
|
|
134 9D 0 0.02134 0.03696 0.42960 0.10637 -0.06141
|
|
135 9D+1 -0.09925 -0.23557 -0.08927 0.37545 -0.55272
|
|
136 9D-1 -0.12097 -0.09925 -0.05154 0.55272 0.26278
|
|
137 9D+2 -0.27816 0.02351 0.19419 0.00086 0.18884
|
|
138 9D-2 0.02351 -0.25101 0.33634 -0.18784 -0.00086
|
|
139 10F 0 0.01472 0.02549 -0.00824 -0.03030 0.01750
|
|
140 10F+1 0.00252 -0.00438 0.01955 0.03535 -0.01999
|
|
141 10F-1 -0.00729 0.00252 0.01129 0.01999 -0.01227
|
|
142 10F+2 -0.02199 -0.02123 0.00730 -0.00267 -0.04881
|
|
143 10F-2 -0.02123 -0.04651 0.01264 0.04573 0.00267
|
|
144 10F+3 -0.01640 0.00947 0.00000 -0.00241 -0.00418
|
|
145 10F-3 -0.01529 -0.02648 0.02224 0.01663 -0.00960
|
|
36 37 38 39 40
|
|
(E)--V (E)--V (A2)--V (A1)--V (A2)--V
|
|
Eigenvalues -- 2.33635 2.33635 2.35382 2.37810 2.39842
|
|
1 1 N 1S 0.00000 0.00000 0.00000 -0.05933 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.07168 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 -0.96865 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 5.37551 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 10.68342 0.00000
|
|
6 6PX 0.00000 0.04122 0.00000 0.00000 0.00000
|
|
7 6PY 0.04122 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.15096 0.00000
|
|
9 7PX 0.00000 0.04644 0.00000 0.00000 0.00000
|
|
10 7PY 0.04644 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 1.12393 0.00000
|
|
12 8PX 0.00000 -0.94616 0.00000 0.00000 0.00000
|
|
13 8PY -0.94616 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 -4.40487 0.00000
|
|
15 9PX 0.00000 -0.36516 0.00000 0.00000 0.00000
|
|
16 9PY -0.36516 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 -2.23419 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.01429 0.00000
|
|
19 10D+1 0.00000 0.01693 0.00000 0.00000 0.00000
|
|
20 10D-1 0.01693 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 -0.03940 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.03940 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.05296 0.00000
|
|
24 11D+1 0.00000 -0.06220 0.00000 0.00000 0.00000
|
|
25 11D-1 -0.06220 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.33636 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.33636 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 -0.64648 0.00000
|
|
29 12D+1 0.00000 -0.78545 0.00000 0.00000 0.00000
|
|
30 12D-1 -0.78545 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.52504 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.52504 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 -0.00517 0.00000
|
|
34 13F+1 0.00000 -0.01061 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.01061 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.00409 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.00409 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 -0.01684 0.00000 -0.00924
|
|
39 13F-3 0.00000 0.00000 0.00000 0.01112 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.50532 0.00000
|
|
41 14F+1 0.00000 0.36230 0.00000 0.00000 0.00000
|
|
42 14F-1 0.36230 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.07714 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.07714 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.96061 0.00000 0.29581
|
|
46 14F-3 0.00000 0.00000 0.00000 -0.60770 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 -0.03706 0.00000
|
|
48 15G+1 0.00000 0.00231 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00231 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 -0.00952 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 -0.00952 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 -0.10621 0.00000 -0.01714
|
|
53 15G-3 0.00000 0.00000 0.00000 0.12550 0.00000
|
|
54 15G+4 -0.02766 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.02766 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.01004 0.00000 0.00000 0.05076 0.00000
|
|
57 2S -0.15153 0.00000 0.00000 -0.67655 0.00000
|
|
58 3S 1.54641 0.00000 0.00000 -5.08812 0.00000
|
|
59 4S 0.10021 0.00000 0.00000 -0.50126 0.00000
|
|
60 5PX 0.00000 -0.00590 0.03417 0.00000 0.06924
|
|
61 5PY 0.02772 0.00000 0.00000 -0.01130 0.00000
|
|
62 5PZ 0.03112 0.00000 0.00000 0.04937 0.00000
|
|
63 6PX 0.00000 0.09384 -0.24706 0.00000 -0.54354
|
|
64 6PY -0.31512 0.00000 0.00000 0.70686 0.00000
|
|
65 6PZ -0.22027 0.00000 0.00000 -0.69920 0.00000
|
|
66 7PX 0.00000 -0.30044 0.98517 0.00000 0.73119
|
|
67 7PY -0.43200 0.00000 0.00000 1.60170 0.00000
|
|
68 7PZ 1.09650 0.00000 0.00000 0.05232 0.00000
|
|
69 8D 0 -0.07297 0.00000 0.00000 0.03047 0.00000
|
|
70 8D+1 0.00000 -0.03821 -0.05394 0.00000 0.05949
|
|
71 8D-1 -0.01438 0.00000 0.00000 0.03329 0.00000
|
|
72 8D+2 0.02820 0.00000 0.00000 0.04144 0.00000
|
|
73 8D-2 0.00000 -0.04738 0.00843 0.00000 0.01434
|
|
74 9D 0 0.70995 0.00000 0.00000 0.00128 0.00000
|
|
75 9D+1 0.00000 0.33190 0.72519 0.00000 -0.42318
|
|
76 9D-1 -0.27193 0.00000 0.00000 0.01930 0.00000
|
|
77 9D+2 -0.33523 0.00000 0.00000 0.16852 0.00000
|
|
78 9D-2 0.00000 0.53616 -0.57188 0.00000 -0.20949
|
|
79 10F 0 -0.03113 0.00000 0.00000 -0.01388 0.00000
|
|
80 10F+1 0.00000 0.01639 0.00963 0.00000 -0.00462
|
|
81 10F-1 -0.04492 0.00000 0.00000 -0.04867 0.00000
|
|
82 10F+2 -0.04737 0.00000 0.00000 -0.01503 0.00000
|
|
83 10F-2 0.00000 -0.00026 -0.06293 0.00000 -0.02899
|
|
84 10F+3 0.00000 0.02307 -0.09014 0.00000 -0.02997
|
|
85 10F-3 -0.00098 0.00000 0.00000 -0.01361 0.00000
|
|
86 3 H 1S 0.00502 -0.00870 0.00000 0.05076 0.00000
|
|
87 2S 0.07577 -0.13123 0.00000 -0.67655 0.00000
|
|
88 3S -0.77321 1.33923 0.00000 -5.08812 0.00000
|
|
89 4S -0.05010 0.08678 0.00000 -0.50126 0.00000
|
|
90 5PX -0.01456 0.01931 -0.01709 -0.00979 -0.03462
|
|
91 5PY 0.00250 -0.01456 -0.02959 0.00565 -0.05997
|
|
92 5PZ -0.01556 0.02695 0.00000 0.04937 0.00000
|
|
93 6PX 0.17709 -0.21288 0.12353 0.61216 0.27177
|
|
94 6PY -0.00840 0.17709 0.21396 -0.35343 0.47072
|
|
95 6PZ 0.11014 -0.19076 0.00000 -0.69920 0.00000
|
|
96 7PX 0.05697 -0.39911 -0.49258 1.38711 -0.36559
|
|
97 7PY -0.33333 0.05697 -0.85318 -0.80085 -0.63323
|
|
98 7PZ -0.54825 0.94960 0.00000 0.05232 0.00000
|
|
99 8D 0 0.03648 -0.06319 0.00000 0.03047 0.00000
|
|
100 8D+1 -0.01032 -0.02034 0.02697 0.02883 -0.02975
|
|
101 8D-1 -0.03226 -0.01032 0.04671 -0.01665 -0.05152
|
|
102 8D+2 -0.02849 -0.03273 -0.00730 -0.02072 -0.01242
|
|
103 8D-2 -0.03273 0.00930 -0.00421 0.03588 -0.00717
|
|
104 9D 0 -0.35498 0.61484 0.00000 0.00128 0.00000
|
|
105 9D+1 0.26147 -0.12097 -0.36259 0.01671 0.21159
|
|
106 9D-1 0.18095 0.26147 -0.62803 -0.00965 0.36649
|
|
107 9D+2 0.31831 0.37732 0.49526 -0.08426 0.18142
|
|
108 9D-2 0.37732 -0.11739 0.28594 0.14595 0.10474
|
|
109 10F 0 0.01556 -0.02696 0.00000 -0.01388 0.00000
|
|
110 10F+1 0.02655 -0.02959 -0.00481 -0.04215 0.00231
|
|
111 10F-1 0.00106 0.02655 -0.00834 0.02433 0.00400
|
|
112 10F+2 -0.01204 0.02040 0.05450 0.00752 0.02510
|
|
113 10F-2 0.02040 -0.03559 0.03146 -0.01302 0.01449
|
|
114 10F+3 -0.01998 -0.01154 -0.09014 0.00000 -0.02997
|
|
115 10F-3 0.00049 -0.00085 0.00000 -0.01361 0.00000
|
|
116 4 H 1S 0.00502 0.00870 0.00000 0.05076 0.00000
|
|
117 2S 0.07577 0.13123 0.00000 -0.67655 0.00000
|
|
118 3S -0.77321 -1.33923 0.00000 -5.08812 0.00000
|
|
119 4S -0.05010 -0.08678 0.00000 -0.50126 0.00000
|
|
120 5PX 0.01456 0.01931 -0.01709 0.00979 -0.03462
|
|
121 5PY 0.00250 0.01456 0.02959 0.00565 0.05997
|
|
122 5PZ -0.01556 -0.02695 0.00000 0.04937 0.00000
|
|
123 6PX -0.17709 -0.21288 0.12353 -0.61216 0.27177
|
|
124 6PY -0.00840 -0.17709 -0.21396 -0.35343 -0.47072
|
|
125 6PZ 0.11014 0.19076 0.00000 -0.69920 0.00000
|
|
126 7PX -0.05697 -0.39911 -0.49258 -1.38711 -0.36559
|
|
127 7PY -0.33333 -0.05697 0.85318 -0.80085 0.63323
|
|
128 7PZ -0.54825 -0.94960 0.00000 0.05232 0.00000
|
|
129 8D 0 0.03648 0.06319 0.00000 0.03047 0.00000
|
|
130 8D+1 0.01032 -0.02034 0.02697 -0.02883 -0.02975
|
|
131 8D-1 -0.03226 0.01032 -0.04671 -0.01665 0.05152
|
|
132 8D+2 -0.02849 0.03273 0.00730 -0.02072 0.01242
|
|
133 8D-2 0.03273 0.00930 -0.00421 -0.03588 -0.00717
|
|
134 9D 0 -0.35498 -0.61484 0.00000 0.00128 0.00000
|
|
135 9D+1 -0.26147 -0.12097 -0.36259 -0.01671 0.21159
|
|
136 9D-1 0.18095 -0.26147 0.62803 -0.00965 -0.36649
|
|
137 9D+2 0.31831 -0.37732 -0.49526 -0.08426 -0.18142
|
|
138 9D-2 -0.37732 -0.11739 0.28594 -0.14595 0.10474
|
|
139 10F 0 0.01556 0.02696 0.00000 -0.01388 0.00000
|
|
140 10F+1 -0.02655 -0.02959 -0.00481 0.04215 0.00231
|
|
141 10F-1 0.00106 -0.02655 0.00834 0.02433 -0.00400
|
|
142 10F+2 -0.01204 -0.02040 -0.05450 0.00752 -0.02510
|
|
143 10F-2 -0.02040 -0.03559 0.03146 0.01302 0.01449
|
|
144 10F+3 0.01998 -0.01154 -0.09014 0.00000 -0.02997
|
|
145 10F-3 0.00049 0.00085 0.00000 -0.01361 0.00000
|
|
41 42 43 44 45
|
|
(E)--V (E)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 2.49120 2.49120 2.51523 2.51523 2.52703
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 -0.00524
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.03715
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.33883
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 4.64716
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 3.52526
|
|
6 6PX 0.04208 0.00000 -0.04542 0.00000 0.00000
|
|
7 6PY 0.00000 0.04208 0.00000 -0.04542 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.08218
|
|
9 7PX -0.44066 0.00000 0.12742 0.00000 0.00000
|
|
10 7PY 0.00000 -0.44066 0.00000 0.12742 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.30662
|
|
12 8PX 1.49575 0.00000 0.59859 0.00000 0.00000
|
|
13 8PY 0.00000 1.49575 0.00000 0.59859 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.83107
|
|
15 9PX 1.59223 0.00000 0.86490 0.00000 0.00000
|
|
16 9PY 0.00000 1.59223 0.00000 0.86490 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.19288
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.05015
|
|
19 10D+1 0.01739 0.00000 -0.03817 0.00000 0.00000
|
|
20 10D-1 0.00000 0.01739 0.00000 -0.03817 0.00000
|
|
21 10D+2 0.00000 0.02313 0.00000 -0.04391 0.00000
|
|
22 10D-2 0.02313 0.00000 -0.04391 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.49280
|
|
24 11D+1 0.17594 0.00000 0.05450 0.00000 0.00000
|
|
25 11D-1 0.00000 0.17594 0.00000 0.05450 0.00000
|
|
26 11D+2 0.00000 0.24049 0.00000 -0.07359 0.00000
|
|
27 11D-2 0.24049 0.00000 -0.07359 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.61463
|
|
29 12D+1 -1.19872 0.00000 0.17609 0.00000 0.00000
|
|
30 12D-1 0.00000 -1.19872 0.00000 0.17609 0.00000
|
|
31 12D+2 0.00000 -1.16600 0.00000 1.72817 0.00000
|
|
32 12D-2 -1.16600 0.00000 1.72817 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.01169
|
|
34 13F+1 0.01392 0.00000 0.01269 0.00000 0.00000
|
|
35 13F-1 0.00000 0.01392 0.00000 0.01269 0.00000
|
|
36 13F+2 0.00000 -0.02850 0.00000 0.03479 0.00000
|
|
37 13F-2 -0.02850 0.00000 0.03479 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.00434
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.05803
|
|
41 14F+1 -0.36130 0.00000 -0.40943 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.36130 0.00000 -0.40943 0.00000
|
|
43 14F+2 0.00000 0.14173 0.00000 -0.78697 0.00000
|
|
44 14F-2 0.14173 0.00000 -0.78697 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.44985
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.03047
|
|
48 15G+1 0.05201 0.00000 -0.00491 0.00000 0.00000
|
|
49 15G-1 0.00000 0.05201 0.00000 -0.00491 0.00000
|
|
50 15G+2 0.00000 0.01903 0.00000 0.05562 0.00000
|
|
51 15G-2 0.01903 0.00000 0.05562 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.01540
|
|
54 15G+4 0.00000 0.04614 0.00000 0.02703 0.00000
|
|
55 15G-4 -0.04614 0.00000 -0.02703 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.02968 0.00000 -0.00980 0.01845
|
|
57 2S 0.00000 -1.07160 0.00000 0.71027 -0.34798
|
|
58 3S 0.00000 -0.81428 0.00000 -0.17959 -2.08546
|
|
59 4S 0.00000 0.15511 0.00000 -0.60991 -0.26395
|
|
60 5PX -0.05885 0.00000 0.02584 0.00000 0.00000
|
|
61 5PY 0.00000 -0.05723 0.00000 -0.00127 -0.02346
|
|
62 5PZ 0.00000 -0.05306 0.00000 -0.07389 -0.04677
|
|
63 6PX 0.58600 0.00000 -0.20919 0.00000 0.00000
|
|
64 6PY 0.00000 1.07162 0.00000 -0.55422 0.36058
|
|
65 6PZ 0.00000 0.20702 0.00000 0.76962 0.34276
|
|
66 7PX -0.90235 0.00000 -1.09059 0.00000 0.00000
|
|
67 7PY 0.00000 -1.40837 0.00000 0.52538 0.89687
|
|
68 7PZ 0.00000 -0.40075 0.00000 -1.10503 -1.22776
|
|
69 8D 0 0.00000 0.02188 0.00000 -0.04622 0.03560
|
|
70 8D+1 -0.03297 0.00000 0.01510 0.00000 0.00000
|
|
71 8D-1 0.00000 0.04359 0.00000 -0.06858 -0.04300
|
|
72 8D+2 0.00000 0.05759 0.00000 -0.02268 -0.00104
|
|
73 8D-2 -0.03287 0.00000 -0.02066 0.00000 0.00000
|
|
74 9D 0 0.00000 -0.26549 0.00000 0.09377 -0.33737
|
|
75 9D+1 0.24703 0.00000 -0.31146 0.00000 0.00000
|
|
76 9D-1 0.00000 -0.22250 0.00000 0.81904 0.72980
|
|
77 9D+2 0.00000 -0.52897 0.00000 -0.08700 0.24897
|
|
78 9D-2 0.31825 0.00000 0.64697 0.00000 0.00000
|
|
79 10F 0 0.00000 -0.01740 0.00000 0.02078 0.01534
|
|
80 10F+1 0.00151 0.00000 0.02291 0.00000 0.00000
|
|
81 10F-1 0.00000 0.06337 0.00000 0.06269 0.03208
|
|
82 10F+2 0.00000 -0.03002 0.00000 0.05893 0.03716
|
|
83 10F-2 0.01471 0.00000 0.04736 0.00000 0.00000
|
|
84 10F+3 0.04060 0.00000 0.05278 0.00000 0.00000
|
|
85 10F-3 0.00000 0.05651 0.00000 0.02049 -0.02238
|
|
86 3 H 1S 0.02571 -0.01484 -0.00849 0.00490 0.01845
|
|
87 2S -0.92803 0.53580 0.61511 -0.35513 -0.34798
|
|
88 3S -0.70518 0.40714 -0.15553 0.08980 -2.08546
|
|
89 4S 0.13433 -0.07755 -0.52819 0.30495 -0.26395
|
|
90 5PX -0.05764 -0.00070 0.00551 0.01174 -0.02031
|
|
91 5PY -0.00070 -0.05845 0.01174 0.01906 0.01173
|
|
92 5PZ -0.04595 0.02653 -0.06399 0.03695 -0.04677
|
|
93 6PX 0.95021 -0.21028 -0.46796 0.14940 0.31227
|
|
94 6PY -0.21028 0.70740 0.14940 -0.29545 -0.18029
|
|
95 6PZ 0.17928 -0.10351 0.66651 -0.38481 0.34276
|
|
96 7PX -1.28187 0.21911 0.12139 -0.69974 0.77671
|
|
97 7PY 0.21911 -1.02886 -0.69974 -0.68660 -0.44843
|
|
98 7PZ -0.34706 0.20037 -0.95699 0.55252 -1.22776
|
|
99 8D 0 0.01895 -0.01094 -0.04002 0.02311 0.03560
|
|
100 8D+1 0.02445 -0.03315 -0.04766 0.03623 -0.03724
|
|
101 8D-1 -0.03315 -0.01383 0.03623 -0.00582 0.02150
|
|
102 8D+2 -0.03917 -0.01026 0.00088 -0.02116 0.00052
|
|
103 8D-2 0.03498 -0.03917 -0.02218 0.00088 -0.00090
|
|
104 9D 0 -0.22993 0.13275 0.08121 -0.04689 -0.33737
|
|
105 9D+1 -0.10511 0.20331 0.53642 -0.48952 0.63203
|
|
106 9D-1 0.20331 0.12965 -0.48952 -0.02883 -0.36490
|
|
107 9D+2 0.36686 0.10645 0.31782 0.46348 -0.12448
|
|
108 9D-2 -0.31716 0.36686 0.09649 0.31782 0.21561
|
|
109 10F 0 -0.01507 0.00870 0.01799 -0.01039 0.01534
|
|
110 10F+1 0.04790 -0.02678 0.05275 -0.01722 0.02778
|
|
111 10F-1 -0.02678 0.01697 -0.01722 0.03286 -0.01604
|
|
112 10F+2 0.01937 0.00353 -0.00501 0.05025 -0.01858
|
|
113 10F-2 -0.01884 0.01937 0.05604 -0.00501 0.03218
|
|
114 10F+3 -0.02030 -0.03516 -0.02639 -0.04571 0.00000
|
|
115 10F-3 0.04894 -0.02826 0.01774 -0.01024 -0.02238
|
|
116 4 H 1S -0.02571 -0.01484 0.00849 0.00490 0.01845
|
|
117 2S 0.92803 0.53580 -0.61511 -0.35513 -0.34798
|
|
118 3S 0.70518 0.40714 0.15553 0.08980 -2.08546
|
|
119 4S -0.13433 -0.07755 0.52819 0.30495 -0.26395
|
|
120 5PX -0.05764 0.00070 0.00551 -0.01174 0.02031
|
|
121 5PY 0.00070 -0.05845 -0.01174 0.01906 0.01173
|
|
122 5PZ 0.04595 0.02653 0.06399 0.03695 -0.04677
|
|
123 6PX 0.95021 0.21028 -0.46796 -0.14940 -0.31227
|
|
124 6PY 0.21028 0.70740 -0.14940 -0.29545 -0.18029
|
|
125 6PZ -0.17928 -0.10351 -0.66651 -0.38481 0.34276
|
|
126 7PX -1.28187 -0.21911 0.12139 0.69974 -0.77671
|
|
127 7PY -0.21911 -1.02886 0.69974 -0.68660 -0.44843
|
|
128 7PZ 0.34706 0.20037 0.95699 0.55252 -1.22776
|
|
129 8D 0 -0.01895 -0.01094 0.04002 0.02311 0.03560
|
|
130 8D+1 0.02445 0.03315 -0.04766 -0.03623 0.03724
|
|
131 8D-1 0.03315 -0.01383 -0.03623 -0.00582 0.02150
|
|
132 8D+2 0.03917 -0.01026 -0.00088 -0.02116 0.00052
|
|
133 8D-2 0.03498 0.03917 -0.02218 -0.00088 0.00090
|
|
134 9D 0 0.22993 0.13275 -0.08121 -0.04689 -0.33737
|
|
135 9D+1 -0.10511 -0.20331 0.53642 0.48952 -0.63203
|
|
136 9D-1 -0.20331 0.12965 0.48952 -0.02883 -0.36490
|
|
137 9D+2 -0.36686 0.10645 -0.31782 0.46348 -0.12448
|
|
138 9D-2 -0.31716 -0.36686 0.09649 -0.31782 -0.21561
|
|
139 10F 0 0.01507 0.00870 -0.01799 -0.01039 0.01534
|
|
140 10F+1 0.04790 0.02678 0.05275 0.01722 -0.02778
|
|
141 10F-1 0.02678 0.01697 0.01722 0.03286 -0.01604
|
|
142 10F+2 -0.01937 0.00353 0.00501 0.05025 -0.01858
|
|
143 10F-2 -0.01884 -0.01937 0.05604 0.00501 -0.03218
|
|
144 10F+3 -0.02030 0.03516 -0.02639 0.04571 0.00000
|
|
145 10F-3 -0.04894 -0.02826 -0.01774 -0.01024 -0.02238
|
|
46 47 48 49 50
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 2.61282 2.61282 2.68691 2.73801 2.73801
|
|
1 1 N 1S 0.00000 0.00000 0.04197 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.07350 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -0.58056 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 5.94124 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 6.95150 0.00000 0.00000
|
|
6 6PX 0.00000 -0.03460 0.00000 0.00000 0.13895
|
|
7 6PY -0.03460 0.00000 0.00000 0.13895 0.00000
|
|
8 6PZ 0.00000 0.00000 0.08760 0.00000 0.00000
|
|
9 7PX 0.00000 -0.24404 0.00000 0.00000 0.45150
|
|
10 7PY -0.24404 0.00000 0.00000 0.45150 0.00000
|
|
11 7PZ 0.00000 0.00000 0.33411 0.00000 0.00000
|
|
12 8PX 0.00000 1.58616 0.00000 0.00000 -4.55517
|
|
13 8PY 1.58616 0.00000 0.00000 -4.55517 0.00000
|
|
14 8PZ 0.00000 0.00000 -4.09951 0.00000 0.00000
|
|
15 9PX 0.00000 0.87573 0.00000 0.00000 -1.44118
|
|
16 9PY 0.87573 0.00000 0.00000 -1.44118 0.00000
|
|
17 9PZ 0.00000 0.00000 -1.99448 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.03664 0.00000 0.00000
|
|
19 10D+1 0.00000 0.03509 0.00000 0.00000 -0.01670
|
|
20 10D-1 0.03509 0.00000 0.00000 -0.01670 0.00000
|
|
21 10D+2 -0.05817 0.00000 0.00000 -0.05810 0.00000
|
|
22 10D-2 0.00000 -0.05817 0.00000 0.00000 -0.05810
|
|
23 11D 0 0.00000 0.00000 -0.16504 0.00000 0.00000
|
|
24 11D+1 0.00000 -0.22337 0.00000 0.00000 0.40941
|
|
25 11D-1 -0.22337 0.00000 0.00000 0.40941 0.00000
|
|
26 11D+2 0.24595 0.00000 0.00000 0.37929 0.00000
|
|
27 11D-2 0.00000 0.24595 0.00000 0.00000 0.37929
|
|
28 12D 0 0.00000 0.00000 1.47868 0.00000 0.00000
|
|
29 12D+1 0.00000 -0.68097 0.00000 0.00000 0.21251
|
|
30 12D-1 -0.68097 0.00000 0.00000 0.21251 0.00000
|
|
31 12D+2 0.64424 0.00000 0.00000 3.18620 0.00000
|
|
32 12D-2 0.00000 0.64424 0.00000 0.00000 3.18620
|
|
33 13F 0 0.00000 0.00000 0.02106 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.01555 0.00000 0.00000 -0.00816
|
|
35 13F-1 -0.01555 0.00000 0.00000 -0.00816 0.00000
|
|
36 13F+2 0.02988 0.00000 0.00000 -0.02764 0.00000
|
|
37 13F-2 0.00000 0.02988 0.00000 0.00000 -0.02764
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.05550 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.09508 0.00000 0.00000
|
|
41 14F+1 0.00000 0.29404 0.00000 0.00000 0.25032
|
|
42 14F-1 0.29404 0.00000 0.00000 0.25032 0.00000
|
|
43 14F+2 -0.48650 0.00000 0.00000 -0.24606 0.00000
|
|
44 14F-2 0.00000 -0.48650 0.00000 0.00000 -0.24606
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.54518 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 -0.08472 0.00000 0.00000
|
|
48 15G+1 0.00000 -0.00844 0.00000 0.00000 -0.01618
|
|
49 15G-1 -0.00844 0.00000 0.00000 -0.01618 0.00000
|
|
50 15G+2 -0.01489 0.00000 0.00000 -0.02517 0.00000
|
|
51 15G-2 0.00000 -0.01489 0.00000 0.00000 -0.02517
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 -0.00362 0.00000 0.00000
|
|
54 15G+4 0.04327 0.00000 0.00000 0.00801 0.00000
|
|
55 15G-4 0.00000 -0.04327 0.00000 0.00000 -0.00801
|
|
56 2 H 1S 0.00780 0.00000 0.03480 -0.04794 0.00000
|
|
57 2S 0.04394 0.00000 0.31480 0.96057 0.00000
|
|
58 3S -1.10145 0.00000 -3.92953 6.75538 0.00000
|
|
59 4S -0.27049 0.00000 -0.47687 0.63967 0.00000
|
|
60 5PX 0.00000 -0.03498 0.00000 0.00000 0.06456
|
|
61 5PY -0.00346 0.00000 -0.01584 0.02620 0.00000
|
|
62 5PZ 0.01070 0.00000 -0.01024 -0.05622 0.00000
|
|
63 6PX 0.00000 0.30343 0.00000 0.00000 -0.43925
|
|
64 6PY -0.15016 0.00000 -0.12215 -0.46013 0.00000
|
|
65 6PZ -0.01688 0.00000 0.16002 0.56985 0.00000
|
|
66 7PX 0.00000 -1.16917 0.00000 0.00000 -1.13647
|
|
67 7PY 0.71529 0.00000 2.44307 -3.21586 0.00000
|
|
68 7PZ 0.11760 0.00000 0.20982 1.75235 0.00000
|
|
69 8D 0 0.01377 0.00000 -0.02784 -0.00090 0.00000
|
|
70 8D+1 0.00000 0.02523 0.00000 0.00000 0.07084
|
|
71 8D-1 0.04345 0.00000 -0.00882 0.00065 0.00000
|
|
72 8D+2 -0.06351 0.00000 -0.05926 0.02602 0.00000
|
|
73 8D-2 0.00000 -0.03720 0.00000 0.00000 -0.04809
|
|
74 9D 0 0.00100 0.00000 0.63861 -0.03713 0.00000
|
|
75 9D+1 0.00000 -0.34898 0.00000 0.00000 -0.69416
|
|
76 9D-1 -0.50654 0.00000 -0.05634 -0.78073 0.00000
|
|
77 9D+2 0.60953 0.00000 0.91355 -0.81702 0.00000
|
|
78 9D-2 0.00000 0.84239 0.00000 0.00000 0.72201
|
|
79 10F 0 -0.00466 0.00000 0.02005 -0.03481 0.00000
|
|
80 10F+1 0.00000 0.00790 0.00000 0.00000 0.02762
|
|
81 10F-1 -0.02777 0.00000 -0.06797 -0.02663 0.00000
|
|
82 10F+2 -0.01012 0.00000 -0.00445 -0.05776 0.00000
|
|
83 10F-2 0.00000 0.02626 0.00000 0.00000 0.00290
|
|
84 10F+3 0.00000 0.09345 0.00000 0.00000 0.04111
|
|
85 10F-3 -0.00012 0.00000 -0.05849 0.04031 0.00000
|
|
86 3 H 1S -0.00390 0.00675 0.03480 0.02397 -0.04152
|
|
87 2S -0.02197 0.03805 0.31480 -0.48028 0.83187
|
|
88 3S 0.55072 -0.95388 -3.92953 -3.37769 5.85033
|
|
89 4S 0.13525 -0.23425 -0.47687 -0.31984 0.55397
|
|
90 5PX -0.01365 -0.01134 -0.01372 0.01661 0.03579
|
|
91 5PY -0.02710 -0.01365 0.00792 0.05497 0.01661
|
|
92 5PZ -0.00535 0.00927 -0.01024 0.02811 -0.04869
|
|
93 6PX 0.19641 -0.03676 -0.10579 0.00904 -0.45491
|
|
94 6PY 0.19003 0.19641 0.06108 -0.44447 0.00904
|
|
95 6PZ 0.00844 -0.01462 0.16002 -0.28493 0.49351
|
|
96 7PX -0.81599 0.24417 2.11576 0.90040 -2.69602
|
|
97 7PY -0.69805 -0.81599 -1.22153 -1.65632 0.90040
|
|
98 7PZ -0.05880 0.10184 0.20982 -0.87618 1.51758
|
|
99 8D 0 -0.00689 0.01193 -0.02784 0.00045 -0.00078
|
|
100 8D+1 -0.00789 0.03890 -0.00764 0.03039 0.01820
|
|
101 8D-1 0.02978 -0.00789 0.00441 0.05329 0.03039
|
|
102 8D+2 -0.04378 0.01140 0.02963 -0.02956 -0.03209
|
|
103 8D-2 0.01140 -0.05694 -0.05132 -0.03209 0.00749
|
|
104 9D 0 -0.00050 0.00086 0.63861 0.01857 -0.03216
|
|
105 9D+1 0.06822 -0.46715 -0.04879 0.03749 -0.75909
|
|
106 9D-1 -0.38837 0.06822 0.02817 -0.71580 0.03749
|
|
107 9D+2 0.78418 0.10083 -0.45677 0.33725 0.66642
|
|
108 9D-2 0.10083 0.66775 0.79116 0.66642 -0.43226
|
|
109 10F 0 0.00233 -0.00404 0.02005 0.01741 -0.03015
|
|
110 10F+1 0.01544 -0.01885 -0.05887 0.02349 -0.01307
|
|
111 10F-1 -0.00102 0.01544 0.03399 0.01406 0.02349
|
|
112 10F+2 0.01716 0.01575 0.00222 -0.01226 0.02626
|
|
113 10F-2 0.01575 -0.00102 -0.00385 0.02626 -0.04259
|
|
114 10F+3 -0.08093 -0.04673 0.00000 -0.03560 -0.02055
|
|
115 10F-3 0.00006 -0.00011 -0.05849 -0.02016 0.03491
|
|
116 4 H 1S -0.00390 -0.00675 0.03480 0.02397 0.04152
|
|
117 2S -0.02197 -0.03805 0.31480 -0.48028 -0.83187
|
|
118 3S 0.55072 0.95388 -3.92953 -3.37769 -5.85033
|
|
119 4S 0.13525 0.23425 -0.47687 -0.31984 -0.55397
|
|
120 5PX 0.01365 -0.01134 0.01372 -0.01661 0.03579
|
|
121 5PY -0.02710 0.01365 0.00792 0.05497 -0.01661
|
|
122 5PZ -0.00535 -0.00927 -0.01024 0.02811 0.04869
|
|
123 6PX -0.19641 -0.03676 0.10579 -0.00904 -0.45491
|
|
124 6PY 0.19003 -0.19641 0.06108 -0.44447 -0.00904
|
|
125 6PZ 0.00844 0.01462 0.16002 -0.28493 -0.49351
|
|
126 7PX 0.81599 0.24417 -2.11576 -0.90040 -2.69602
|
|
127 7PY -0.69805 0.81599 -1.22153 -1.65632 -0.90040
|
|
128 7PZ -0.05880 -0.10184 0.20982 -0.87618 -1.51758
|
|
129 8D 0 -0.00689 -0.01193 -0.02784 0.00045 0.00078
|
|
130 8D+1 0.00789 0.03890 0.00764 -0.03039 0.01820
|
|
131 8D-1 0.02978 0.00789 0.00441 0.05329 -0.03039
|
|
132 8D+2 -0.04378 -0.01140 0.02963 -0.02956 0.03209
|
|
133 8D-2 -0.01140 -0.05694 0.05132 0.03209 0.00749
|
|
134 9D 0 -0.00050 -0.00086 0.63861 0.01857 0.03216
|
|
135 9D+1 -0.06822 -0.46715 0.04879 -0.03749 -0.75909
|
|
136 9D-1 -0.38837 -0.06822 0.02817 -0.71580 -0.03749
|
|
137 9D+2 0.78418 -0.10083 -0.45677 0.33725 -0.66642
|
|
138 9D-2 -0.10083 0.66775 -0.79116 -0.66642 -0.43226
|
|
139 10F 0 0.00233 0.00404 0.02005 0.01741 0.03015
|
|
140 10F+1 -0.01544 -0.01885 0.05887 -0.02349 -0.01307
|
|
141 10F-1 -0.00102 -0.01544 0.03399 0.01406 -0.02349
|
|
142 10F+2 0.01716 -0.01575 0.00222 -0.01226 -0.02626
|
|
143 10F-2 -0.01575 -0.00102 0.00385 -0.02626 -0.04259
|
|
144 10F+3 0.08093 -0.04673 0.00000 0.03560 -0.02055
|
|
145 10F-3 0.00006 0.00011 -0.05849 -0.02016 -0.03491
|
|
51 52 53 54 55
|
|
(E)--V (E)--V (A1)--V (A1)--V (E)--V
|
|
Eigenvalues -- 2.83955 2.83955 3.02276 3.12913 3.13537
|
|
1 1 N 1S 0.00000 0.00000 0.05953 0.07666 0.00000
|
|
2 2S 0.00000 0.00000 -0.24051 -0.22006 0.00000
|
|
3 3S 0.00000 0.00000 -2.50217 -0.72918 0.00000
|
|
4 4S 0.00000 0.00000 11.66127 0.06439 0.00000
|
|
5 5S 0.00000 0.00000 7.30249 0.22769 0.00000
|
|
6 6PX -0.08659 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.08659 0.00000 0.00000 0.03752
|
|
8 6PZ 0.00000 0.00000 0.03910 0.06471 0.00000
|
|
9 7PX -0.56165 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.56165 0.00000 0.00000 0.18129
|
|
11 7PZ 0.00000 0.00000 -0.52090 0.17143 0.00000
|
|
12 8PX 5.87255 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 -5.87255 0.00000 0.00000 4.75239
|
|
14 8PZ 0.00000 0.00000 -0.53438 0.46785 0.00000
|
|
15 9PX 2.19307 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 -2.19307 0.00000 0.00000 1.63816
|
|
17 9PZ 0.00000 0.00000 -0.68752 -0.23094 0.00000
|
|
18 10D 0 0.00000 0.00000 0.04320 -0.01680 0.00000
|
|
19 10D+1 0.06991 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.06991 0.00000 0.00000 0.02841
|
|
21 10D+2 0.00000 -0.04158 0.00000 0.00000 0.03358
|
|
22 10D-2 0.04158 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.06832 -0.12501 0.00000
|
|
24 11D+1 -0.15013 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.15013 0.00000 0.00000 -0.04674
|
|
26 11D+2 0.00000 0.45755 0.00000 0.00000 -0.06844
|
|
27 11D-2 -0.45755 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 -2.80642 0.49653 0.00000
|
|
29 12D+1 -2.94692 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 2.94692 0.00000 0.00000 -1.06340
|
|
31 12D+2 0.00000 0.00256 0.00000 0.00000 -1.28349
|
|
32 12D-2 -0.00256 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.04092 0.07996 0.00000
|
|
34 13F+1 -0.01683 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.01683 0.00000 0.00000 -0.01495
|
|
36 13F+2 0.00000 -0.00623 0.00000 0.00000 -0.03043
|
|
37 13F-2 0.00623 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.03325 -0.10158 0.00000
|
|
40 14F 0 0.00000 0.00000 0.03281 -0.86888 0.00000
|
|
41 14F+1 0.39976 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.39976 0.00000 0.00000 -0.03349
|
|
43 14F+2 0.00000 -0.54990 0.00000 0.00000 0.59816
|
|
44 14F-2 0.54990 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.75647 1.18119 0.00000
|
|
47 15G 0 0.00000 0.00000 0.08951 0.00572 0.00000
|
|
48 15G+1 0.04706 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 -0.04706 0.00000 0.00000 0.03340
|
|
50 15G+2 0.00000 0.08252 0.00000 0.00000 0.00783
|
|
51 15G-2 -0.08252 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.02291 -0.06369 0.00000
|
|
54 15G+4 0.00000 -0.03954 0.00000 0.00000 0.04566
|
|
55 15G-4 -0.03954 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 -0.05181 0.05053 -0.03358 0.03149
|
|
57 2S 0.00000 1.15395 -0.47591 1.17159 -1.40393
|
|
58 3S 0.00000 6.74510 -5.11988 -0.68187 -4.35269
|
|
59 4S 0.00000 0.53250 -0.34438 0.07864 -0.33815
|
|
60 5PX 0.07280 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.09533 -0.00740 -0.05240 -0.07750
|
|
62 5PZ 0.00000 0.02185 0.09615 0.00882 0.02677
|
|
63 6PX -0.50510 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 -1.37418 0.36059 -0.25644 1.11106
|
|
65 6PZ 0.00000 0.02181 -0.88559 0.24420 -0.42437
|
|
66 7PX -0.54578 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 -3.12711 1.99601 0.24241 1.45019
|
|
68 7PZ 0.00000 0.18240 -1.82300 -0.08340 -1.20802
|
|
69 8D 0 0.00000 0.05088 -0.00259 0.02243 0.05603
|
|
70 8D+1 0.03599 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 -0.03953 -0.02825 -0.02085 -0.06302
|
|
72 8D+2 0.00000 -0.02963 0.00516 0.00957 -0.00060
|
|
73 8D-2 0.00766 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 -1.15068 -0.05274 -0.18984 -0.30385
|
|
75 9D+1 -0.36147 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.08139 1.17149 -0.03476 1.04344
|
|
77 9D+2 0.00000 -0.73488 0.38485 -0.17803 0.57691
|
|
78 9D-2 0.08690 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 -0.01596 0.05298 0.01298 0.00072
|
|
80 10F+1 0.01016 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.07595 0.06669 -0.03452 -0.01341
|
|
82 10F+2 0.00000 -0.00521 0.07943 0.04093 0.00977
|
|
83 10F-2 -0.00236 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.03619 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.05982 -0.03450 -0.02773 0.00661
|
|
86 3 H 1S 0.04487 0.02590 0.05053 -0.03358 -0.01574
|
|
87 2S -0.99935 -0.57697 -0.47591 1.17159 0.70197
|
|
88 3S -5.84143 -3.37255 -5.11988 -0.68187 2.17635
|
|
89 4S -0.46116 -0.26625 -0.34438 0.07864 0.16907
|
|
90 5PX -0.05330 -0.07280 -0.00641 -0.04538 0.03179
|
|
91 5PY 0.07280 -0.03077 0.00370 0.02620 -0.02243
|
|
92 5PZ -0.01892 -0.01093 0.09615 0.00882 -0.01338
|
|
93 6PX 0.90436 0.81375 0.31228 -0.22208 -0.43878
|
|
94 6PY -0.81375 0.03528 -0.18029 0.12822 0.35108
|
|
95 6PZ -0.01888 -0.01090 -0.88559 0.24420 0.21218
|
|
96 7PX 2.20889 1.59041 1.72859 0.20993 -0.84360
|
|
97 7PY -1.59041 -0.37244 -0.99800 -0.12120 -0.01097
|
|
98 7PZ -0.15796 -0.09120 -1.82300 -0.08340 0.60401
|
|
99 8D 0 -0.04407 -0.02544 -0.00259 0.02243 -0.02802
|
|
100 8D+1 0.03865 0.00153 -0.02446 -0.01806 0.03861
|
|
101 8D-1 -0.00153 -0.03688 0.01412 0.01043 0.00386
|
|
102 8D+2 -0.00951 -0.01315 -0.00258 -0.00479 -0.05230
|
|
103 8D-2 0.02413 0.00951 0.00447 0.00829 -0.02985
|
|
104 9D 0 0.99652 0.57534 -0.05274 -0.18984 0.15192
|
|
105 9D+1 -0.15141 0.12128 1.01454 -0.03011 -0.54026
|
|
106 9D-1 -0.12128 0.29145 -0.58575 0.01738 0.10769
|
|
107 9D+2 -0.28058 -0.24889 -0.19243 0.08902 0.60812
|
|
108 9D-2 0.57288 0.28058 0.33329 -0.15418 0.01802
|
|
109 10F 0 0.01382 0.00798 0.05298 0.01298 -0.00036
|
|
110 10F+1 -0.05442 -0.03729 0.05776 -0.02990 0.01080
|
|
111 10F-1 0.03729 0.01137 -0.03334 0.01726 0.00530
|
|
112 10F+2 -0.00328 0.00046 -0.03972 -0.02047 0.01225
|
|
113 10F-2 0.00332 0.00328 0.06879 0.03545 0.00143
|
|
114 10F+3 -0.01809 0.03134 0.00000 0.00000 0.01825
|
|
115 10F-3 -0.05181 -0.02991 -0.03450 -0.02773 -0.00330
|
|
116 4 H 1S -0.04487 0.02590 0.05053 -0.03358 -0.01574
|
|
117 2S 0.99935 -0.57697 -0.47591 1.17159 0.70197
|
|
118 3S 5.84143 -3.37255 -5.11988 -0.68187 2.17635
|
|
119 4S 0.46116 -0.26625 -0.34438 0.07864 0.16907
|
|
120 5PX -0.05330 0.07280 0.00641 0.04538 -0.03179
|
|
121 5PY -0.07280 -0.03077 0.00370 0.02620 -0.02243
|
|
122 5PZ 0.01892 -0.01093 0.09615 0.00882 -0.01338
|
|
123 6PX 0.90436 -0.81375 -0.31228 0.22208 0.43878
|
|
124 6PY 0.81375 0.03528 -0.18029 0.12822 0.35108
|
|
125 6PZ 0.01888 -0.01090 -0.88559 0.24420 0.21218
|
|
126 7PX 2.20889 -1.59041 -1.72859 -0.20993 0.84360
|
|
127 7PY 1.59041 -0.37244 -0.99800 -0.12120 -0.01097
|
|
128 7PZ 0.15796 -0.09120 -1.82300 -0.08340 0.60401
|
|
129 8D 0 0.04407 -0.02544 -0.00259 0.02243 -0.02802
|
|
130 8D+1 0.03865 -0.00153 0.02446 0.01806 -0.03861
|
|
131 8D-1 0.00153 -0.03688 0.01412 0.01043 0.00386
|
|
132 8D+2 0.00951 -0.01315 -0.00258 -0.00479 -0.05230
|
|
133 8D-2 0.02413 -0.00951 -0.00447 -0.00829 0.02985
|
|
134 9D 0 -0.99652 0.57534 -0.05274 -0.18984 0.15192
|
|
135 9D+1 -0.15141 -0.12128 -1.01454 0.03011 0.54026
|
|
136 9D-1 0.12128 0.29145 -0.58575 0.01738 0.10769
|
|
137 9D+2 0.28058 -0.24889 -0.19243 0.08902 0.60812
|
|
138 9D-2 0.57288 -0.28058 -0.33329 0.15418 -0.01802
|
|
139 10F 0 -0.01382 0.00798 0.05298 0.01298 -0.00036
|
|
140 10F+1 -0.05442 0.03729 -0.05776 0.02990 -0.01080
|
|
141 10F-1 -0.03729 0.01137 -0.03334 0.01726 0.00530
|
|
142 10F+2 0.00328 0.00046 -0.03972 -0.02047 0.01225
|
|
143 10F-2 0.00332 -0.00328 -0.06879 -0.03545 -0.00143
|
|
144 10F+3 -0.01809 -0.03134 0.00000 0.00000 -0.01825
|
|
145 10F-3 0.05181 -0.02991 -0.03450 -0.02773 -0.00330
|
|
56 57 58 59 60
|
|
(E)--V (A2)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 3.13537 3.28502 3.48158 3.48158 3.59949
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00819
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.05442
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.52277
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 1.40554
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 1.43894
|
|
6 6PX 0.03752 0.00000 0.00735 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00735 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.01470
|
|
9 7PX 0.18129 0.00000 0.35423 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.35423 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.19681
|
|
12 8PX 4.75239 0.00000 -0.97778 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 -0.97778 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -1.39235
|
|
15 9PX 1.63816 0.00000 -0.39984 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 -0.39984 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.58542
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00115
|
|
19 10D+1 0.02841 0.00000 0.01492 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.01492 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.01041 0.00000
|
|
22 10D-2 0.03358 0.00000 0.01041 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.11968
|
|
24 11D+1 -0.04674 0.00000 -0.48200 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 -0.48200 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.33420 0.00000
|
|
27 11D-2 -0.06844 0.00000 0.33420 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.91162
|
|
29 12D+1 -1.06340 0.00000 1.18075 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 1.18075 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 -0.88798 0.00000
|
|
32 12D-2 -1.28349 0.00000 -0.88798 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.07948
|
|
34 13F+1 -0.01495 0.00000 0.05934 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.05934 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 -0.05976 0.00000
|
|
37 13F-2 -0.03043 0.00000 -0.05976 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00124 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.05823
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 -0.99911
|
|
41 14F+1 -0.03349 0.00000 -0.74196 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 -0.74196 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.92817 0.00000
|
|
44 14F-2 0.59816 0.00000 0.92817 0.00000 0.00000
|
|
45 14F+3 0.00000 -0.55371 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.98370
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00990
|
|
48 15G+1 0.03340 0.00000 -0.00453 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 -0.00453 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 -0.01146 0.00000
|
|
51 15G-2 0.00783 0.00000 -0.01146 0.00000 0.00000
|
|
52 15G+3 0.00000 0.10482 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.02850
|
|
54 15G+4 0.00000 0.00000 0.00000 -0.04105 0.00000
|
|
55 15G-4 -0.04566 0.00000 0.04105 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00000 0.00000 0.04034 0.01956
|
|
57 2S 0.00000 0.00000 0.00000 0.06326 -0.14523
|
|
58 3S 0.00000 0.00000 0.00000 -0.22686 -0.75555
|
|
59 4S 0.00000 0.00000 0.00000 -0.21504 -0.08374
|
|
60 5PX -0.00408 0.01140 -0.06415 0.00000 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 0.07066 0.00928
|
|
62 5PZ 0.00000 0.00000 0.00000 0.00419 -0.00043
|
|
63 6PX 0.09775 -0.24590 0.58177 0.00000 0.00000
|
|
64 6PY 0.00000 0.00000 0.00000 -0.35668 0.10655
|
|
65 6PZ 0.00000 0.00000 0.00000 -0.16472 -0.03992
|
|
66 7PX -0.49803 -0.96198 0.72872 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.71395 0.44492
|
|
68 7PZ 0.00000 0.00000 0.00000 -0.15271 0.29620
|
|
69 8D 0 0.00000 0.00000 0.00000 -0.05354 0.02566
|
|
70 8D+1 0.02615 -0.01178 0.05847 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.01991 0.06402
|
|
72 8D+2 0.00000 0.00000 0.00000 -0.02703 -0.03946
|
|
73 8D-2 -0.06953 -0.08753 -0.00013 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.43528 -0.30425
|
|
75 9D+1 -0.20423 -0.10065 -0.41926 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 -0.02704 -0.45069
|
|
77 9D+2 0.00000 0.00000 0.00000 0.35551 0.52772
|
|
78 9D-2 0.61852 1.29146 -0.52698 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 -0.00047 -0.00322
|
|
80 10F+1 0.01154 -0.02693 -0.02833 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.02774 0.02382
|
|
82 10F+2 0.00000 0.00000 0.00000 0.01171 0.01637
|
|
83 10F-2 0.01307 0.05596 -0.03255 0.00000 0.00000
|
|
84 10F+3 -0.02108 0.02913 -0.08499 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00016 -0.00406
|
|
86 3 H 1S 0.02727 0.00000 0.03494 -0.02017 0.01956
|
|
87 2S -1.21584 0.00000 0.05478 -0.03163 -0.14523
|
|
88 3S -3.76954 0.00000 -0.19647 0.11343 -0.75555
|
|
89 4S -0.29284 0.00000 -0.18623 0.10752 -0.08374
|
|
90 5PX -0.05914 -0.00570 0.03696 -0.05838 0.00803
|
|
91 5PY 0.03179 -0.00987 -0.05838 -0.03045 -0.00464
|
|
92 5PZ 0.02318 0.00000 0.00363 -0.00209 -0.00043
|
|
93 6PX 0.85773 0.12295 -0.12207 0.40636 0.09227
|
|
94 6PY -0.43878 0.21296 0.40636 0.34716 -0.05327
|
|
95 6PZ -0.36751 0.00000 -0.14266 0.08236 -0.03992
|
|
96 7PX 0.96314 0.48099 0.71764 0.00640 0.38531
|
|
97 7PY -0.84360 0.83310 0.00640 0.72503 -0.22246
|
|
98 7PZ -1.04617 0.00000 -0.13225 0.07636 0.29620
|
|
99 8D 0 0.04852 0.00000 -0.04637 0.02677 0.02566
|
|
100 8D+1 -0.04073 0.00589 0.02955 0.01670 0.05545
|
|
101 8D-1 0.03861 0.01020 0.01670 0.04883 -0.03201
|
|
102 8D+2 -0.02985 0.07580 0.01165 -0.00685 0.01973
|
|
103 8D-2 -0.01783 0.04376 -0.02030 0.01165 -0.03417
|
|
104 9D 0 -0.26314 0.00000 0.37696 -0.21764 -0.30425
|
|
105 9D+1 0.73153 0.05033 -0.12509 -0.16984 -0.39031
|
|
106 9D-1 -0.54026 0.08717 -0.16984 -0.32120 0.22534
|
|
107 9D+2 0.01802 -1.11843 -0.38213 -0.30636 -0.26386
|
|
108 9D-2 0.58731 -0.64573 0.13489 -0.38213 0.45702
|
|
109 10F 0 0.00062 0.00000 -0.00041 0.00023 -0.00322
|
|
110 10F+1 -0.00717 0.01347 0.01372 -0.02428 0.02063
|
|
111 10F-1 0.01080 0.02333 -0.02428 -0.01431 -0.01191
|
|
112 10F+2 0.00143 -0.04846 -0.01917 -0.02148 -0.00819
|
|
113 10F-2 0.01060 -0.02798 0.00065 -0.01917 0.01418
|
|
114 10F+3 0.01054 0.02913 0.04249 0.07360 0.00000
|
|
115 10F-3 0.00572 0.00000 0.00014 -0.00008 -0.00406
|
|
116 4 H 1S -0.02727 0.00000 -0.03494 -0.02017 0.01956
|
|
117 2S 1.21584 0.00000 -0.05478 -0.03163 -0.14523
|
|
118 3S 3.76954 0.00000 0.19647 0.11343 -0.75555
|
|
119 4S 0.29284 0.00000 0.18623 0.10752 -0.08374
|
|
120 5PX -0.05914 -0.00570 0.03696 0.05838 -0.00803
|
|
121 5PY -0.03179 0.00987 0.05838 -0.03045 -0.00464
|
|
122 5PZ -0.02318 0.00000 -0.00363 -0.00209 -0.00043
|
|
123 6PX 0.85773 0.12295 -0.12207 -0.40636 -0.09227
|
|
124 6PY 0.43878 -0.21296 -0.40636 0.34716 -0.05327
|
|
125 6PZ 0.36751 0.00000 0.14266 0.08236 -0.03992
|
|
126 7PX 0.96314 0.48099 0.71764 -0.00640 -0.38531
|
|
127 7PY 0.84360 -0.83310 -0.00640 0.72503 -0.22246
|
|
128 7PZ 1.04617 0.00000 0.13225 0.07636 0.29620
|
|
129 8D 0 -0.04852 0.00000 0.04637 0.02677 0.02566
|
|
130 8D+1 -0.04073 0.00589 0.02955 -0.01670 -0.05545
|
|
131 8D-1 -0.03861 -0.01020 -0.01670 0.04883 -0.03201
|
|
132 8D+2 0.02985 -0.07580 -0.01165 -0.00685 0.01973
|
|
133 8D-2 -0.01783 0.04376 -0.02030 -0.01165 0.03417
|
|
134 9D 0 0.26314 0.00000 -0.37696 -0.21764 -0.30425
|
|
135 9D+1 0.73153 0.05033 -0.12509 0.16984 0.39031
|
|
136 9D-1 0.54026 -0.08717 0.16984 -0.32120 0.22534
|
|
137 9D+2 -0.01802 1.11843 0.38213 -0.30636 -0.26386
|
|
138 9D-2 0.58731 -0.64573 0.13489 0.38213 -0.45702
|
|
139 10F 0 -0.00062 0.00000 0.00041 0.00023 -0.00322
|
|
140 10F+1 -0.00717 0.01347 0.01372 0.02428 -0.02063
|
|
141 10F-1 -0.01080 -0.02333 0.02428 -0.01431 -0.01191
|
|
142 10F+2 -0.00143 0.04846 0.01917 -0.02148 -0.00819
|
|
143 10F-2 0.01060 -0.02798 0.00065 0.01917 -0.01418
|
|
144 10F+3 0.01054 0.02913 0.04249 -0.07360 0.00000
|
|
145 10F-3 -0.00572 0.00000 -0.00014 -0.00008 -0.00406
|
|
61 62 63 64 65
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 3.81988 3.81988 3.84099 3.96735 3.96735
|
|
1 1 N 1S 0.00000 0.00000 -0.02786 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 -0.01256 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 -2.71926 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 15.69473 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 9.87208 0.00000 0.00000
|
|
6 6PX -0.04742 0.00000 0.00000 0.00000 -0.11395
|
|
7 6PY 0.00000 -0.04742 0.00000 -0.11395 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.03649 0.00000 0.00000
|
|
9 7PX -1.30629 0.00000 0.00000 0.00000 -1.18745
|
|
10 7PY 0.00000 -1.30629 0.00000 -1.18745 0.00000
|
|
11 7PZ 0.00000 0.00000 0.01460 0.00000 0.00000
|
|
12 8PX 5.31672 0.00000 0.00000 0.00000 -2.50755
|
|
13 8PY 0.00000 5.31672 0.00000 -2.50755 0.00000
|
|
14 8PZ 0.00000 0.00000 -7.56717 0.00000 0.00000
|
|
15 9PX 0.63157 0.00000 0.00000 0.00000 0.34839
|
|
16 9PY 0.00000 0.63157 0.00000 0.34839 0.00000
|
|
17 9PZ 0.00000 0.00000 -2.30845 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.02270 0.00000 0.00000
|
|
19 10D+1 0.00238 0.00000 0.00000 0.00000 -0.02531
|
|
20 10D-1 0.00000 0.00238 0.00000 -0.02531 0.00000
|
|
21 10D+2 0.00000 -0.00237 0.00000 -0.02088 0.00000
|
|
22 10D-2 -0.00237 0.00000 0.00000 0.00000 -0.02088
|
|
23 11D 0 0.00000 0.00000 -0.01973 0.00000 0.00000
|
|
24 11D+1 -0.09368 0.00000 0.00000 0.00000 0.77073
|
|
25 11D-1 0.00000 -0.09368 0.00000 0.77073 0.00000
|
|
26 11D+2 0.00000 0.12657 0.00000 0.38769 0.00000
|
|
27 11D-2 0.12657 0.00000 0.00000 0.00000 0.38769
|
|
28 12D 0 0.00000 0.00000 0.40066 0.00000 0.00000
|
|
29 12D+1 -0.74831 0.00000 0.00000 0.00000 -0.96277
|
|
30 12D-1 0.00000 -0.74831 0.00000 -0.96277 0.00000
|
|
31 12D+2 0.00000 -0.58069 0.00000 -1.35262 0.00000
|
|
32 12D-2 -0.58069 0.00000 0.00000 0.00000 -1.35262
|
|
33 13F 0 0.00000 0.00000 0.02031 0.00000 0.00000
|
|
34 13F+1 0.07064 0.00000 0.00000 0.00000 -0.02188
|
|
35 13F-1 0.00000 0.07064 0.00000 -0.02188 0.00000
|
|
36 13F+2 0.00000 0.00313 0.00000 -0.11291 0.00000
|
|
37 13F-2 0.00313 0.00000 0.00000 0.00000 -0.11291
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.08115 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.82039 0.00000 0.00000
|
|
41 14F+1 -1.47269 0.00000 0.00000 0.00000 0.69353
|
|
42 14F-1 0.00000 -1.47269 0.00000 0.69353 0.00000
|
|
43 14F+2 0.00000 -0.35845 0.00000 1.36475 0.00000
|
|
44 14F-2 -0.35845 0.00000 0.00000 0.00000 1.36475
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.16936 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 -0.07422 0.00000 0.00000
|
|
48 15G+1 0.08930 0.00000 0.00000 0.00000 -0.01236
|
|
49 15G-1 0.00000 0.08930 0.00000 -0.01236 0.00000
|
|
50 15G+2 0.00000 0.09742 0.00000 -0.07314 0.00000
|
|
51 15G-2 0.09742 0.00000 0.00000 0.00000 -0.07314
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.13422 0.00000 0.00000
|
|
54 15G+4 0.00000 0.15248 0.00000 -0.05037 0.00000
|
|
55 15G-4 -0.15248 0.00000 0.00000 0.00000 0.05037
|
|
56 2 H 1S 0.00000 0.00923 -0.03697 0.10442 0.00000
|
|
57 2S 0.00000 -1.98575 -1.32584 -1.09690 0.00000
|
|
58 3S 0.00000 -0.64350 -7.07117 3.05752 0.00000
|
|
59 4S 0.00000 0.15427 -0.25553 -0.33019 0.00000
|
|
60 5PX 0.09442 0.00000 0.00000 0.00000 -0.09617
|
|
61 5PY 0.00000 0.01931 -0.21904 0.16577 0.00000
|
|
62 5PZ 0.00000 0.09486 0.00083 -0.14217 0.00000
|
|
63 6PX -0.98984 0.00000 0.00000 0.00000 0.94081
|
|
64 6PY 0.00000 0.23747 2.48201 -0.96402 0.00000
|
|
65 6PZ 0.00000 -1.27252 -0.29318 1.19463 0.00000
|
|
66 7PX -0.79809 0.00000 0.00000 0.00000 0.11892
|
|
67 7PY 0.00000 -0.77020 2.64659 -1.68885 0.00000
|
|
68 7PZ 0.00000 -0.45804 -0.23430 0.77794 0.00000
|
|
69 8D 0 0.00000 0.02835 -0.02221 0.05210 0.00000
|
|
70 8D+1 0.01450 0.00000 0.00000 0.00000 -0.00695
|
|
71 8D-1 0.00000 0.08475 0.04935 0.02201 0.00000
|
|
72 8D+2 0.00000 0.09755 -0.00045 0.05793 0.00000
|
|
73 8D-2 -0.04360 0.00000 0.00000 0.00000 0.00347
|
|
74 9D 0 0.00000 -0.90182 0.81775 -0.28785 0.00000
|
|
75 9D+1 -0.46401 0.00000 0.00000 0.00000 0.43954
|
|
76 9D-1 0.00000 0.32439 0.13595 -1.20886 0.00000
|
|
77 9D+2 0.00000 -1.03931 1.21967 -0.83621 0.00000
|
|
78 9D-2 1.10224 0.00000 0.00000 0.00000 -0.44129
|
|
79 10F 0 0.00000 -0.00586 0.02210 -0.05916 0.00000
|
|
80 10F+1 -0.01372 0.00000 0.00000 0.00000 0.01514
|
|
81 10F-1 0.00000 0.10657 -0.06920 -0.06987 0.00000
|
|
82 10F+2 0.00000 0.08833 0.06154 -0.11707 0.00000
|
|
83 10F-2 0.06978 0.00000 0.00000 0.00000 -0.00725
|
|
84 10F+3 0.08223 0.00000 0.00000 0.00000 -0.06824
|
|
85 10F-3 0.00000 0.08295 -0.04054 0.05250 0.00000
|
|
86 3 H 1S 0.00799 -0.00461 -0.03697 -0.05221 0.09043
|
|
87 2S -1.71971 0.99288 -1.32584 0.54845 -0.94994
|
|
88 3S -0.55729 0.32175 -7.07117 -1.52876 2.64789
|
|
89 4S 0.13360 -0.07714 -0.25553 0.16510 -0.28596
|
|
90 5PX 0.03808 0.03252 -0.18969 -0.11342 0.10029
|
|
91 5PY 0.03252 0.07564 0.10952 -0.03068 -0.11342
|
|
92 5PZ 0.08216 -0.04743 0.00083 0.07108 -0.12312
|
|
93 6PX -0.06936 -0.53144 2.14948 0.82482 -0.48781
|
|
94 6PY -0.53144 -0.68302 -1.24101 0.46460 0.82482
|
|
95 6PZ -1.10203 0.63626 -0.29318 -0.59731 1.03458
|
|
96 7PX -0.77717 -0.01208 2.29201 0.78279 -1.23691
|
|
97 7PY -0.01208 -0.79112 -1.32329 -0.33302 0.78279
|
|
98 7PZ -0.39667 0.22902 -0.23430 -0.38897 0.67371
|
|
99 8D 0 0.02455 -0.01417 -0.02221 -0.02605 0.04512
|
|
100 8D+1 0.06719 -0.03042 0.04274 -0.01254 0.01477
|
|
101 8D-1 -0.03042 0.03206 -0.02468 0.00029 -0.01254
|
|
102 8D+2 -0.06112 -0.00831 0.00023 0.01709 -0.02358
|
|
103 8D-2 0.06226 -0.06112 -0.00039 -0.02358 0.04432
|
|
104 9D 0 -0.78100 0.45091 0.81775 0.14392 -0.24928
|
|
105 9D+1 0.12729 -0.34138 0.11774 0.71378 -0.79676
|
|
106 9D-1 -0.34138 -0.26691 -0.06798 0.02744 0.71378
|
|
107 9D+2 0.92732 0.56685 -0.60984 -0.54002 0.17100
|
|
108 9D-2 -0.50392 0.92732 1.05627 0.17100 -0.73748
|
|
109 10F 0 -0.00508 0.00293 0.02210 0.02958 -0.05123
|
|
110 10F+1 0.07650 -0.05209 -0.05993 0.03681 -0.04862
|
|
111 10F-1 -0.05209 0.01635 0.03460 -0.00611 0.03681
|
|
112 10F+2 -0.00803 0.07441 -0.03077 -0.03471 0.04755
|
|
113 10F-2 0.08369 -0.00803 0.05330 0.04755 -0.08962
|
|
114 10F+3 -0.04112 -0.07121 0.00000 0.05910 0.03412
|
|
115 10F-3 0.07183 -0.04147 -0.04054 -0.02625 0.04547
|
|
116 4 H 1S -0.00799 -0.00461 -0.03697 -0.05221 -0.09043
|
|
117 2S 1.71971 0.99288 -1.32584 0.54845 0.94994
|
|
118 3S 0.55729 0.32175 -7.07117 -1.52876 -2.64789
|
|
119 4S -0.13360 -0.07714 -0.25553 0.16510 0.28596
|
|
120 5PX 0.03808 -0.03252 0.18969 0.11342 0.10029
|
|
121 5PY -0.03252 0.07564 0.10952 -0.03068 0.11342
|
|
122 5PZ -0.08216 -0.04743 0.00083 0.07108 0.12312
|
|
123 6PX -0.06936 0.53144 -2.14948 -0.82482 -0.48781
|
|
124 6PY 0.53144 -0.68302 -1.24101 0.46460 -0.82482
|
|
125 6PZ 1.10203 0.63626 -0.29318 -0.59731 -1.03458
|
|
126 7PX -0.77717 0.01208 -2.29201 -0.78279 -1.23691
|
|
127 7PY 0.01208 -0.79112 -1.32329 -0.33302 -0.78279
|
|
128 7PZ 0.39667 0.22902 -0.23430 -0.38897 -0.67371
|
|
129 8D 0 -0.02455 -0.01417 -0.02221 -0.02605 -0.04512
|
|
130 8D+1 0.06719 0.03042 -0.04274 0.01254 0.01477
|
|
131 8D-1 0.03042 0.03206 -0.02468 0.00029 0.01254
|
|
132 8D+2 0.06112 -0.00831 0.00023 0.01709 0.02358
|
|
133 8D-2 0.06226 0.06112 0.00039 0.02358 0.04432
|
|
134 9D 0 0.78100 0.45091 0.81775 0.14392 0.24928
|
|
135 9D+1 0.12729 0.34138 -0.11774 -0.71378 -0.79676
|
|
136 9D-1 0.34138 -0.26691 -0.06798 0.02744 -0.71378
|
|
137 9D+2 -0.92732 0.56685 -0.60984 -0.54002 -0.17100
|
|
138 9D-2 -0.50392 -0.92732 -1.05627 -0.17100 -0.73748
|
|
139 10F 0 0.00508 0.00293 0.02210 0.02958 0.05123
|
|
140 10F+1 0.07650 0.05209 0.05993 -0.03681 -0.04862
|
|
141 10F-1 0.05209 0.01635 0.03460 -0.00611 -0.03681
|
|
142 10F+2 0.00803 0.07441 -0.03077 -0.03471 -0.04755
|
|
143 10F-2 0.08369 0.00803 -0.05330 -0.04755 -0.08962
|
|
144 10F+3 -0.04112 0.07121 0.00000 -0.05910 0.03412
|
|
145 10F-3 -0.07183 -0.04147 -0.04054 -0.02625 -0.04547
|
|
66 67 68 69 70
|
|
(A2)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 4.08896 4.21431 4.40197 4.40197 4.53166
|
|
1 1 N 1S 0.00000 -0.07100 0.00000 0.00000 0.02911
|
|
2 2S 0.00000 0.34194 0.00000 0.00000 -0.26259
|
|
3 3S 0.00000 2.09001 0.00000 0.00000 -4.54201
|
|
4 4S 0.00000 1.44019 0.00000 0.00000 15.39072
|
|
5 5S 0.00000 1.45032 0.00000 0.00000 7.80210
|
|
6 6PX 0.00000 0.00000 0.00000 -0.03334 0.00000
|
|
7 6PY 0.00000 0.00000 -0.03334 0.00000 0.00000
|
|
8 6PZ 0.00000 -0.05981 0.00000 0.00000 -0.01252
|
|
9 7PX 0.00000 0.00000 0.00000 -0.21697 0.00000
|
|
10 7PY 0.00000 0.00000 -0.21697 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.71892 0.00000 0.00000 -0.09498
|
|
12 8PX 0.00000 0.00000 0.00000 2.19815 0.00000
|
|
13 8PY 0.00000 0.00000 2.19815 0.00000 0.00000
|
|
14 8PZ 0.00000 1.86085 0.00000 0.00000 -3.79895
|
|
15 9PX 0.00000 0.00000 0.00000 0.51211 0.00000
|
|
16 9PY 0.00000 0.00000 0.51211 0.00000 0.00000
|
|
17 9PZ 0.00000 -0.23957 0.00000 0.00000 -1.42719
|
|
18 10D 0 0.00000 0.03232 0.00000 0.00000 0.07695
|
|
19 10D+1 0.00000 0.00000 0.00000 0.05017 0.00000
|
|
20 10D-1 0.00000 0.00000 0.05017 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.00100 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.00100 0.00000
|
|
23 11D 0 0.00000 -0.88998 0.00000 0.00000 -1.69726
|
|
24 11D+1 0.00000 0.00000 0.00000 -1.49487 0.00000
|
|
25 11D-1 0.00000 0.00000 -1.49487 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.30832 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.30832 0.00000
|
|
28 12D 0 0.00000 -0.18436 0.00000 0.00000 -1.68301
|
|
29 12D+1 0.00000 0.00000 0.00000 -2.01356 0.00000
|
|
30 12D-1 0.00000 0.00000 -2.01356 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.48927 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.48927 0.00000
|
|
33 13F 0 0.00000 0.04694 0.00000 0.00000 0.03130
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.05511 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.05511 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.01069 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.01069 0.00000
|
|
38 13F+3 -0.13491 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.00087 0.00000 0.00000 0.01163
|
|
40 14F 0 0.00000 -0.92958 0.00000 0.00000 1.04618
|
|
41 14F+1 0.00000 0.00000 0.00000 1.49528 0.00000
|
|
42 14F-1 0.00000 0.00000 1.49528 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.54329 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.54329 0.00000
|
|
45 14F+3 3.25727 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.16780 0.00000 0.00000 -2.28714
|
|
47 15G 0 0.00000 0.03599 0.00000 0.00000 -0.04355
|
|
48 15G+1 0.00000 0.00000 0.00000 -0.01046 0.00000
|
|
49 15G-1 0.00000 0.00000 -0.01046 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.05109 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 -0.05109 0.00000
|
|
52 15G+3 -0.22745 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 -0.08419 0.00000 0.00000 0.14332
|
|
54 15G+4 0.00000 0.00000 -0.00294 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00294 0.00000
|
|
56 2 H 1S 0.00000 -0.04927 -0.04533 0.00000 -0.01003
|
|
57 2S 0.00000 0.97425 -1.21166 0.00000 -2.70637
|
|
58 3S 0.00000 -1.57254 -1.20805 0.00000 -5.29877
|
|
59 4S 0.00000 -0.05516 0.13735 0.00000 -0.21041
|
|
60 5PX -0.14453 0.00000 0.00000 0.06040 0.00000
|
|
61 5PY 0.00000 -0.04785 -0.14162 0.00000 -0.08403
|
|
62 5PZ 0.00000 0.07335 -0.08699 0.00000 0.09931
|
|
63 6PX 1.68638 0.00000 0.00000 -0.57106 0.00000
|
|
64 6PY 0.00000 -0.07523 1.49597 0.00000 1.97892
|
|
65 6PZ 0.00000 -0.62901 1.02815 0.00000 -1.51489
|
|
66 7PX 0.56954 0.00000 0.00000 -0.56204 0.00000
|
|
67 7PY 0.00000 0.74925 0.27780 0.00000 1.52197
|
|
68 7PZ 0.00000 -0.61027 0.64864 0.00000 -0.80285
|
|
69 8D 0 0.00000 0.00184 -0.01728 0.00000 0.05352
|
|
70 8D+1 -0.01143 0.00000 0.00000 -0.01521 0.00000
|
|
71 8D-1 0.00000 -0.09959 0.06874 0.00000 0.06530
|
|
72 8D+2 0.00000 -0.07363 0.02337 0.00000 0.11381
|
|
73 8D-2 -0.05170 0.00000 0.00000 -0.08921 0.00000
|
|
74 9D 0 0.00000 -0.27094 0.81518 0.00000 -0.16370
|
|
75 9D+1 0.83459 0.00000 0.00000 0.04565 0.00000
|
|
76 9D-1 0.00000 0.91401 -0.90656 0.00000 0.69325
|
|
77 9D+2 0.00000 0.45502 0.47449 0.00000 0.29236
|
|
78 9D-2 -1.10686 0.00000 0.00000 0.66866 0.00000
|
|
79 10F 0 0.00000 -0.02539 0.01152 0.00000 0.11212
|
|
80 10F+1 -0.03321 0.00000 0.00000 0.01040 0.00000
|
|
81 10F-1 0.00000 0.03393 -0.08523 0.00000 0.05421
|
|
82 10F+2 0.00000 -0.01994 0.01949 0.00000 0.05546
|
|
83 10F-2 -0.14888 0.00000 0.00000 0.05266 0.00000
|
|
84 10F+3 -0.15156 0.00000 0.00000 -0.06125 0.00000
|
|
85 10F-3 0.00000 0.02834 -0.08470 0.00000 -0.17311
|
|
86 3 H 1S 0.00000 -0.04927 0.02267 -0.03926 -0.01003
|
|
87 2S 0.00000 0.97425 0.60583 -1.04933 -2.70637
|
|
88 3S 0.00000 -1.57254 0.60402 -1.04620 -5.29877
|
|
89 4S 0.00000 -0.05516 -0.06867 0.11895 -0.21041
|
|
90 5PX 0.07227 -0.04144 0.08747 -0.09111 -0.07277
|
|
91 5PY 0.12517 0.02392 0.00989 0.08747 0.04201
|
|
92 5PZ 0.00000 0.07335 0.04349 -0.07533 0.09931
|
|
93 6PX -0.84319 -0.06515 -0.89505 0.97921 1.71380
|
|
94 6PY -1.46044 0.03761 -0.05431 -0.89505 -0.98946
|
|
95 6PZ 0.00000 -0.62901 -0.51407 0.89040 -1.51489
|
|
96 7PX -0.28477 0.64887 -0.36366 0.06784 1.31806
|
|
97 7PY -0.49324 -0.37462 -0.35208 -0.36366 -0.76098
|
|
98 7PZ 0.00000 -0.61027 -0.32432 0.56173 -0.80285
|
|
99 8D 0 0.00000 0.00184 0.00864 -0.01496 0.05352
|
|
100 8D+1 0.00572 -0.08624 -0.03635 0.04775 0.05655
|
|
101 8D-1 0.00990 0.04979 0.00578 -0.03635 -0.03265
|
|
102 8D+2 0.04477 0.03682 -0.06107 -0.04875 -0.05691
|
|
103 8D-2 0.02585 -0.06377 -0.04875 -0.00477 0.09856
|
|
104 9D 0 0.00000 -0.27094 -0.40759 0.70597 -0.16370
|
|
105 9D+1 -0.41730 0.79155 0.41232 -0.66851 0.60037
|
|
106 9D-1 -0.72278 -0.45700 -0.19241 0.41232 -0.34663
|
|
107 9D+2 0.95857 -0.22751 0.62012 0.08408 -0.14618
|
|
108 9D-2 0.55343 0.39406 0.08408 0.52303 0.25319
|
|
109 10F 0 0.00000 -0.02539 -0.00576 0.00998 0.11212
|
|
110 10F+1 0.01661 0.02939 0.04141 -0.06132 0.04694
|
|
111 10F-1 0.02877 -0.01697 -0.01351 0.04141 -0.02710
|
|
112 10F+2 0.12894 0.00997 0.04437 0.01436 -0.02773
|
|
113 10F-2 0.07444 -0.01727 0.01436 0.02778 0.04803
|
|
114 10F+3 -0.15156 0.00000 0.05304 0.03062 0.00000
|
|
115 10F-3 0.00000 0.02834 0.04235 -0.07335 -0.17311
|
|
116 4 H 1S 0.00000 -0.04927 0.02267 0.03926 -0.01003
|
|
117 2S 0.00000 0.97425 0.60583 1.04933 -2.70637
|
|
118 3S 0.00000 -1.57254 0.60402 1.04620 -5.29877
|
|
119 4S 0.00000 -0.05516 -0.06867 -0.11895 -0.21041
|
|
120 5PX 0.07227 0.04144 -0.08747 -0.09111 0.07277
|
|
121 5PY -0.12517 0.02392 0.00989 -0.08747 0.04201
|
|
122 5PZ 0.00000 0.07335 0.04349 0.07533 0.09931
|
|
123 6PX -0.84319 0.06515 0.89505 0.97921 -1.71380
|
|
124 6PY 1.46044 0.03761 -0.05431 0.89505 -0.98946
|
|
125 6PZ 0.00000 -0.62901 -0.51407 -0.89040 -1.51489
|
|
126 7PX -0.28477 -0.64887 0.36366 0.06784 -1.31806
|
|
127 7PY 0.49324 -0.37462 -0.35208 0.36366 -0.76098
|
|
128 7PZ 0.00000 -0.61027 -0.32432 -0.56173 -0.80285
|
|
129 8D 0 0.00000 0.00184 0.00864 0.01496 0.05352
|
|
130 8D+1 0.00572 0.08624 0.03635 0.04775 -0.05655
|
|
131 8D-1 -0.00990 0.04979 0.00578 0.03635 -0.03265
|
|
132 8D+2 -0.04477 0.03682 -0.06107 0.04875 -0.05691
|
|
133 8D-2 0.02585 0.06377 0.04875 -0.00477 -0.09856
|
|
134 9D 0 0.00000 -0.27094 -0.40759 -0.70597 -0.16370
|
|
135 9D+1 -0.41730 -0.79155 -0.41232 -0.66851 -0.60037
|
|
136 9D-1 0.72278 -0.45700 -0.19241 -0.41232 -0.34663
|
|
137 9D+2 -0.95857 -0.22751 0.62012 -0.08408 -0.14618
|
|
138 9D-2 0.55343 -0.39406 -0.08408 0.52303 -0.25319
|
|
139 10F 0 0.00000 -0.02539 -0.00576 -0.00998 0.11212
|
|
140 10F+1 0.01661 -0.02939 -0.04141 -0.06132 -0.04694
|
|
141 10F-1 -0.02877 -0.01697 -0.01351 -0.04141 -0.02710
|
|
142 10F+2 -0.12894 0.00997 0.04437 -0.01436 -0.02773
|
|
143 10F-2 0.07444 0.01727 -0.01436 0.02778 -0.04803
|
|
144 10F+3 -0.15156 0.00000 -0.05304 0.03062 0.00000
|
|
145 10F-3 0.00000 0.02834 0.04235 0.07335 -0.17311
|
|
71 72 73 74 75
|
|
(E)--V (E)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 4.81914 4.81914 6.04155 6.04155 6.12393
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.02147
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.12842
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -1.96713
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 5.54282
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 1.75688
|
|
6 6PX 0.00000 0.05729 0.00000 0.00547 0.00000
|
|
7 6PY -0.05729 0.00000 0.00547 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.11430
|
|
9 7PX 0.00000 0.39941 0.00000 0.10734 0.00000
|
|
10 7PY -0.39941 0.00000 0.10734 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.04900
|
|
12 8PX 0.00000 5.19415 0.00000 -0.72550 0.00000
|
|
13 8PY -5.19415 0.00000 -0.72550 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -1.30712
|
|
15 9PX 0.00000 0.87446 0.00000 -0.41410 0.00000
|
|
16 9PY -0.87446 0.00000 -0.41410 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.01828
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.06291
|
|
19 10D+1 0.00000 0.05236 0.00000 0.01678 0.00000
|
|
20 10D-1 -0.05236 0.00000 0.01678 0.00000 0.00000
|
|
21 10D+2 -0.06860 0.00000 0.02233 0.00000 0.00000
|
|
22 10D-2 0.00000 0.06860 0.00000 0.02233 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.33936
|
|
24 11D+1 0.00000 -1.22797 0.00000 0.17608 0.00000
|
|
25 11D-1 1.22797 0.00000 0.17608 0.00000 0.00000
|
|
26 11D+2 2.38554 0.00000 0.21989 0.00000 0.00000
|
|
27 11D-2 0.00000 -2.38554 0.00000 0.21989 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -1.07076
|
|
29 12D+1 0.00000 -0.37946 0.00000 0.65704 0.00000
|
|
30 12D-1 0.37946 0.00000 0.65704 0.00000 0.00000
|
|
31 12D+2 2.74488 0.00000 0.47200 0.00000 0.00000
|
|
32 12D-2 0.00000 -2.74488 0.00000 0.47200 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.01319
|
|
34 13F+1 0.00000 0.00162 0.00000 -0.00781 0.00000
|
|
35 13F-1 -0.00162 0.00000 -0.00781 0.00000 0.00000
|
|
36 13F+2 -0.00227 0.00000 -0.02447 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00227 0.00000 -0.02447 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 -0.05739
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.75146
|
|
41 14F+1 0.00000 -0.37615 0.00000 -0.50898 0.00000
|
|
42 14F-1 0.37615 0.00000 -0.50898 0.00000 0.00000
|
|
43 14F+2 -1.68997 0.00000 -0.54187 0.00000 0.00000
|
|
44 14F-2 0.00000 1.68997 0.00000 -0.54187 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.92019
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.14572
|
|
48 15G+1 0.00000 0.03621 0.00000 -0.20386 0.00000
|
|
49 15G-1 -0.03621 0.00000 -0.20386 0.00000 0.00000
|
|
50 15G+2 -0.00050 0.00000 0.04143 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00050 0.00000 0.04143 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.15696
|
|
54 15G+4 -0.04317 0.00000 0.10343 0.00000 0.00000
|
|
55 15G-4 0.00000 -0.04317 0.00000 -0.10343 0.00000
|
|
56 2 H 1S 0.07187 0.00000 -0.00431 0.00000 -0.01973
|
|
57 2S 2.65542 0.00000 0.65491 0.00000 -1.26886
|
|
58 3S 5.98720 0.00000 0.88270 0.00000 -1.32629
|
|
59 4S -0.06228 0.00000 0.05507 0.00000 -0.02392
|
|
60 5PX 0.00000 -0.08808 0.00000 0.03820 0.00000
|
|
61 5PY 0.25328 0.00000 0.09455 0.00000 -0.15413
|
|
62 5PZ -0.12450 0.00000 -0.01297 0.00000 0.06343
|
|
63 6PX 0.00000 1.09232 0.00000 -0.25465 0.00000
|
|
64 6PY -2.55582 0.00000 -0.56600 0.00000 0.81460
|
|
65 6PZ 1.28462 0.00000 -0.24064 0.00000 -0.55275
|
|
66 7PX 0.00000 0.80392 0.00000 0.01683 0.00000
|
|
67 7PY -2.14959 0.00000 -0.20990 0.00000 0.26196
|
|
68 7PZ 1.06321 0.00000 -0.02733 0.00000 -0.38912
|
|
69 8D 0 -0.04501 0.00000 0.03946 0.00000 0.05641
|
|
70 8D+1 0.00000 -0.01566 0.00000 0.02828 0.00000
|
|
71 8D-1 -0.04979 0.00000 -0.04185 0.00000 0.01726
|
|
72 8D+2 -0.07273 0.00000 0.00585 0.00000 0.05602
|
|
73 8D-2 0.00000 0.07177 0.00000 -0.03661 0.00000
|
|
74 9D 0 -0.21060 0.00000 -0.22254 0.00000 -0.02960
|
|
75 9D+1 0.00000 0.21890 0.00000 -0.12423 0.00000
|
|
76 9D-1 -0.74168 0.00000 0.17760 0.00000 0.25255
|
|
77 9D+2 -0.86614 0.00000 -0.13446 0.00000 0.00353
|
|
78 9D-2 0.00000 -0.97647 0.00000 0.11979 0.00000
|
|
79 10F 0 -0.11089 0.00000 0.18980 0.00000 -0.28754
|
|
80 10F+1 0.00000 0.01687 0.00000 0.59739 0.00000
|
|
81 10F-1 0.03366 0.00000 -0.07405 0.00000 -0.26595
|
|
82 10F+2 -0.13358 0.00000 0.07710 0.00000 0.28610
|
|
83 10F-2 0.00000 0.04005 0.00000 0.27108 0.00000
|
|
84 10F+3 0.00000 -0.05773 0.00000 -0.22013 0.00000
|
|
85 10F-3 0.09962 0.00000 0.15227 0.00000 0.17182
|
|
86 3 H 1S -0.03593 -0.06224 0.00216 -0.00374 -0.01973
|
|
87 2S -1.32771 -2.29966 -0.32746 0.56717 -1.26886
|
|
88 3S -2.99360 -5.18507 -0.44135 0.76444 -1.32629
|
|
89 4S 0.03114 0.05394 -0.02754 0.04769 -0.02392
|
|
90 5PX -0.07154 -0.21198 -0.02440 0.08046 -0.13348
|
|
91 5PY 0.12938 0.07154 0.05229 -0.02440 0.07707
|
|
92 5PZ 0.06225 0.10782 0.00649 -0.01123 0.06343
|
|
93 6PX 0.63371 2.18994 0.13482 -0.48816 0.70546
|
|
94 6PY -1.45819 -0.63371 -0.33249 0.13482 -0.40730
|
|
95 6PZ -0.64231 -1.11251 0.12032 -0.20840 -0.55275
|
|
96 7PX 0.58269 1.81317 0.09818 -0.15322 0.22686
|
|
97 7PY -1.14034 -0.58269 -0.03985 0.09818 -0.13098
|
|
98 7PZ -0.53160 -0.92076 0.01366 -0.02367 -0.38912
|
|
99 8D 0 0.02251 0.03898 -0.01973 0.03417 0.05641
|
|
100 8D+1 0.02834 0.03343 0.03037 -0.02432 0.01495
|
|
101 8D-1 -0.00070 -0.02834 0.01075 0.03037 -0.00863
|
|
102 8D+2 -0.07201 -0.00042 -0.02600 -0.01839 -0.02801
|
|
103 8D-2 0.00042 0.07249 -0.01839 -0.00477 0.04852
|
|
104 9D 0 0.10530 0.18239 0.11127 -0.19272 -0.02960
|
|
105 9D+1 0.22637 0.61099 -0.13070 0.10214 0.21871
|
|
106 9D-1 -0.34959 -0.22637 -0.04877 -0.13070 -0.12627
|
|
107 9D+2 0.51582 -0.79787 0.05622 0.11009 -0.00176
|
|
108 9D-2 0.79787 0.40549 0.11009 -0.07090 0.00305
|
|
109 10F 0 0.05545 0.09604 -0.09490 0.16438 -0.28754
|
|
110 10F+1 -0.02188 -0.02103 0.29074 0.09381 -0.23032
|
|
111 10F-1 -0.00424 0.02188 0.42953 0.29074 0.13298
|
|
112 10F+2 -0.06344 -0.04050 0.22259 0.08400 -0.14305
|
|
113 10F-2 0.04050 0.11020 0.08400 0.12559 0.24777
|
|
114 10F+3 -0.05000 0.02887 0.19064 0.11007 0.00000
|
|
115 10F-3 -0.04981 -0.08627 -0.07614 0.13187 0.17182
|
|
116 4 H 1S -0.03593 0.06224 0.00216 0.00374 -0.01973
|
|
117 2S -1.32771 2.29966 -0.32746 -0.56717 -1.26886
|
|
118 3S -2.99360 5.18507 -0.44135 -0.76444 -1.32629
|
|
119 4S 0.03114 -0.05394 -0.02754 -0.04769 -0.02392
|
|
120 5PX 0.07154 -0.21198 0.02440 0.08046 0.13348
|
|
121 5PY 0.12938 -0.07154 0.05229 0.02440 0.07707
|
|
122 5PZ 0.06225 -0.10782 0.00649 0.01123 0.06343
|
|
123 6PX -0.63371 2.18994 -0.13482 -0.48816 -0.70546
|
|
124 6PY -1.45819 0.63371 -0.33249 -0.13482 -0.40730
|
|
125 6PZ -0.64231 1.11251 0.12032 0.20840 -0.55275
|
|
126 7PX -0.58269 1.81317 -0.09818 -0.15322 -0.22686
|
|
127 7PY -1.14034 0.58269 -0.03985 -0.09818 -0.13098
|
|
128 7PZ -0.53160 0.92076 0.01366 0.02367 -0.38912
|
|
129 8D 0 0.02251 -0.03898 -0.01973 -0.03417 0.05641
|
|
130 8D+1 -0.02834 0.03343 -0.03037 -0.02432 -0.01495
|
|
131 8D-1 -0.00070 0.02834 0.01075 -0.03037 -0.00863
|
|
132 8D+2 -0.07201 0.00042 -0.02600 0.01839 -0.02801
|
|
133 8D-2 -0.00042 0.07249 0.01839 -0.00477 -0.04852
|
|
134 9D 0 0.10530 -0.18239 0.11127 0.19272 -0.02960
|
|
135 9D+1 -0.22637 0.61099 0.13070 0.10214 -0.21871
|
|
136 9D-1 -0.34959 0.22637 -0.04877 0.13070 -0.12627
|
|
137 9D+2 0.51582 0.79787 0.05622 -0.11009 -0.00176
|
|
138 9D-2 -0.79787 0.40549 -0.11009 -0.07090 -0.00305
|
|
139 10F 0 0.05545 -0.09604 -0.09490 -0.16438 -0.28754
|
|
140 10F+1 0.02188 -0.02103 -0.29074 0.09381 0.23032
|
|
141 10F-1 -0.00424 -0.02188 0.42953 -0.29074 0.13298
|
|
142 10F+2 -0.06344 0.04050 0.22259 -0.08400 -0.14305
|
|
143 10F-2 -0.04050 0.11020 -0.08400 0.12559 -0.24777
|
|
144 10F+3 0.05000 0.02887 -0.19064 0.11007 0.00000
|
|
145 10F-3 -0.04981 0.08627 -0.07614 -0.13187 0.17182
|
|
76 77 78 79 80
|
|
(E)--V (E)--V (A2)--V (E)--V (E)--V
|
|
Eigenvalues -- 6.26189 6.26189 6.35162 6.37306 6.37306
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX -0.04640 0.00000 0.00000 0.01256 0.00000
|
|
7 6PY 0.00000 0.04640 0.00000 0.00000 0.01256
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX -0.11257 0.00000 0.00000 0.04724 0.00000
|
|
10 7PY 0.00000 0.11257 0.00000 0.00000 0.04724
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.47837 0.00000 0.00000 -0.50159 0.00000
|
|
13 8PY 0.00000 -0.47837 0.00000 0.00000 -0.50159
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.16356 0.00000 0.00000 -0.30906 0.00000
|
|
16 9PY 0.00000 -0.16356 0.00000 0.00000 -0.30906
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 -0.01221 0.00000 0.00000 0.04628 0.00000
|
|
20 10D-1 0.00000 0.01221 0.00000 0.00000 0.04628
|
|
21 10D+2 0.00000 0.00456 0.00000 0.00000 -0.01188
|
|
22 10D-2 -0.00456 0.00000 0.00000 -0.01188 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 -0.00959 0.00000 0.00000 0.28867 0.00000
|
|
25 11D-1 0.00000 0.00959 0.00000 0.00000 0.28867
|
|
26 11D+2 0.00000 0.13980 0.00000 0.00000 -0.26396
|
|
27 11D-2 -0.13980 0.00000 0.00000 -0.26396 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 -0.16611 0.00000 0.00000 0.61039 0.00000
|
|
30 12D-1 0.00000 0.16611 0.00000 0.00000 0.61039
|
|
31 12D+2 0.00000 0.09521 0.00000 0.00000 -0.60651
|
|
32 12D-2 -0.09521 0.00000 0.00000 -0.60651 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 -0.01090 0.00000 0.00000 -0.06264 0.00000
|
|
35 13F-1 0.00000 0.01090 0.00000 0.00000 -0.06264
|
|
36 13F+2 0.00000 -0.02609 0.00000 0.00000 -0.04667
|
|
37 13F-2 0.02609 0.00000 0.00000 -0.04667 0.00000
|
|
38 13F+3 0.00000 0.00000 0.06425 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 -0.16391 0.00000 0.00000 -0.30365 0.00000
|
|
42 14F-1 0.00000 0.16391 0.00000 0.00000 -0.30365
|
|
43 14F+2 0.00000 -0.20895 0.00000 0.00000 0.25018
|
|
44 14F-2 0.20895 0.00000 0.00000 0.25018 0.00000
|
|
45 14F+3 0.00000 0.00000 0.27942 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00359 0.00000 0.00000 0.09168 0.00000
|
|
49 15G-1 0.00000 -0.00359 0.00000 0.00000 0.09168
|
|
50 15G+2 0.00000 0.00857 0.00000 0.00000 0.14982
|
|
51 15G-2 -0.00857 0.00000 0.00000 0.14982 0.00000
|
|
52 15G+3 0.00000 0.00000 -0.00867 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00362 0.00000 0.00000 -0.14592
|
|
55 15G-4 0.00362 0.00000 0.00000 0.14592 0.00000
|
|
56 2 H 1S 0.00000 0.03889 0.00000 0.00000 0.02687
|
|
57 2S 0.00000 0.35109 0.00000 0.00000 -0.02879
|
|
58 3S 0.00000 0.01211 0.00000 0.00000 0.17327
|
|
59 4S 0.00000 -0.03819 0.00000 0.00000 0.02510
|
|
60 5PX -0.09337 0.00000 -0.02241 -0.07756 0.00000
|
|
61 5PY 0.00000 0.08164 0.00000 0.00000 0.10286
|
|
62 5PZ 0.00000 -0.03752 0.00000 0.00000 0.05748
|
|
63 6PX 0.13268 0.00000 0.16816 0.38120 0.00000
|
|
64 6PY 0.00000 -0.21967 0.00000 0.00000 -0.24371
|
|
65 6PZ 0.00000 0.12855 0.00000 0.00000 -0.32433
|
|
66 7PX -0.19351 0.00000 0.01103 0.40818 0.00000
|
|
67 7PY 0.00000 0.20941 0.00000 0.00000 0.00947
|
|
68 7PZ 0.00000 0.00434 0.00000 0.00000 -0.12317
|
|
69 8D 0 0.00000 0.01313 0.00000 0.00000 -0.01875
|
|
70 8D+1 0.02463 0.00000 -0.07023 -0.04349 0.00000
|
|
71 8D-1 0.00000 0.01285 0.00000 0.00000 -0.13865
|
|
72 8D+2 0.00000 -0.02654 0.00000 0.00000 0.12797
|
|
73 8D-2 0.04826 0.00000 0.04508 0.02962 0.00000
|
|
74 9D 0 0.00000 0.05043 0.00000 0.00000 -0.16210
|
|
75 9D+1 -0.03551 0.00000 0.06636 0.06414 0.00000
|
|
76 9D-1 0.00000 -0.02665 0.00000 0.00000 0.18450
|
|
77 9D+2 0.00000 0.06006 0.00000 0.00000 -0.06672
|
|
78 9D-2 0.03202 0.00000 -0.10231 -0.33664 0.00000
|
|
79 10F 0 0.00000 -0.47502 0.00000 0.00000 -0.34050
|
|
80 10F+1 -0.01232 0.00000 0.44712 0.00754 0.00000
|
|
81 10F-1 0.00000 -0.21621 0.00000 0.00000 0.16112
|
|
82 10F+2 0.00000 0.56366 0.00000 0.00000 -0.02156
|
|
83 10F-2 -0.03550 0.00000 0.32411 0.37304 0.00000
|
|
84 10F+3 -0.12612 0.00000 -0.15809 -0.35171 0.00000
|
|
85 10F-3 0.00000 0.26520 0.00000 0.00000 -0.33666
|
|
86 3 H 1S -0.03368 -0.01944 0.00000 0.02327 -0.01343
|
|
87 2S -0.30406 -0.17555 0.00000 -0.02493 0.01440
|
|
88 3S -0.01049 -0.00606 0.00000 0.15006 -0.08663
|
|
89 4S 0.03307 0.01910 0.00000 0.02174 -0.01255
|
|
90 5PX -0.08458 0.00508 0.01121 0.05776 -0.07812
|
|
91 5PY -0.00508 0.09044 0.01941 -0.07812 -0.03245
|
|
92 5PZ 0.03249 0.01876 0.00000 0.04978 -0.02874
|
|
93 6PX 0.19792 0.03767 -0.08408 -0.08748 0.27059
|
|
94 6PY -0.03767 -0.15443 -0.14563 0.27059 0.22497
|
|
95 6PZ -0.11133 -0.06428 0.00000 -0.28088 0.16217
|
|
96 7PX -0.20543 -0.00688 -0.00552 0.10915 0.17265
|
|
97 7PY 0.00688 0.19748 -0.00955 0.17265 0.30850
|
|
98 7PZ -0.00376 -0.00217 0.00000 -0.10667 0.06159
|
|
99 8D 0 -0.01137 -0.00657 0.00000 -0.01624 0.00937
|
|
100 8D+1 -0.00348 -0.01623 0.03511 -0.11486 0.04120
|
|
101 8D-1 0.01623 -0.01526 0.06082 0.04120 -0.06728
|
|
102 8D+2 0.00941 -0.04283 -0.03904 -0.04259 0.05421
|
|
103 8D-2 0.03197 -0.00941 -0.02254 0.10338 -0.04259
|
|
104 9D 0 -0.04367 -0.02521 0.00000 -0.14038 0.08105
|
|
105 9D+1 0.01111 0.02692 -0.03318 0.15441 -0.05212
|
|
106 9D-1 -0.02692 0.01997 -0.05747 -0.05212 0.09423
|
|
107 9D+2 0.03987 -0.00900 0.08861 -0.11688 -0.26916
|
|
108 9D-2 -0.03704 -0.03987 0.05116 -0.13420 -0.11688
|
|
109 10F 0 0.41138 0.23751 0.00000 -0.29488 0.17025
|
|
110 10F+1 0.15908 0.09896 -0.22356 0.12273 -0.06650
|
|
111 10F-1 -0.09896 -0.04481 -0.38721 -0.06650 0.04594
|
|
112 10F+2 0.22870 0.16754 -0.28068 0.17087 0.27439
|
|
113 10F-2 -0.43162 -0.22870 -0.16205 0.07709 0.17087
|
|
114 10F+3 0.06306 -0.10922 -0.15809 0.17585 0.30459
|
|
115 10F-3 -0.22967 -0.13260 0.00000 -0.29156 0.16833
|
|
116 4 H 1S 0.03368 -0.01944 0.00000 -0.02327 -0.01343
|
|
117 2S 0.30406 -0.17555 0.00000 0.02493 0.01440
|
|
118 3S 0.01049 -0.00606 0.00000 -0.15006 -0.08663
|
|
119 4S -0.03307 0.01910 0.00000 -0.02174 -0.01255
|
|
120 5PX -0.08458 -0.00508 0.01121 0.05776 0.07812
|
|
121 5PY 0.00508 0.09044 -0.01941 0.07812 -0.03245
|
|
122 5PZ -0.03249 0.01876 0.00000 -0.04978 -0.02874
|
|
123 6PX 0.19792 -0.03767 -0.08408 -0.08748 -0.27059
|
|
124 6PY 0.03767 -0.15443 0.14563 -0.27059 0.22497
|
|
125 6PZ 0.11133 -0.06428 0.00000 0.28088 0.16217
|
|
126 7PX -0.20543 0.00688 -0.00552 0.10915 -0.17265
|
|
127 7PY -0.00688 0.19748 0.00955 -0.17265 0.30850
|
|
128 7PZ 0.00376 -0.00217 0.00000 0.10667 0.06159
|
|
129 8D 0 0.01137 -0.00657 0.00000 0.01624 0.00937
|
|
130 8D+1 -0.00348 0.01623 0.03511 -0.11486 -0.04120
|
|
131 8D-1 -0.01623 -0.01526 -0.06082 -0.04120 -0.06728
|
|
132 8D+2 -0.00941 -0.04283 0.03904 0.04259 0.05421
|
|
133 8D-2 0.03197 0.00941 -0.02254 0.10338 0.04259
|
|
134 9D 0 0.04367 -0.02521 0.00000 0.14038 0.08105
|
|
135 9D+1 0.01111 -0.02692 -0.03318 0.15441 0.05212
|
|
136 9D-1 0.02692 0.01997 0.05747 0.05212 0.09423
|
|
137 9D+2 -0.03987 -0.00900 -0.08861 0.11688 -0.26916
|
|
138 9D-2 -0.03704 0.03987 0.05116 -0.13420 0.11688
|
|
139 10F 0 -0.41138 0.23751 0.00000 0.29488 0.17025
|
|
140 10F+1 0.15908 -0.09896 -0.22356 0.12273 0.06650
|
|
141 10F-1 0.09896 -0.04481 0.38721 0.06650 0.04594
|
|
142 10F+2 -0.22870 0.16754 0.28068 -0.17087 0.27439
|
|
143 10F-2 -0.43162 0.22870 -0.16205 0.07709 -0.17087
|
|
144 10F+3 0.06306 0.10922 -0.15809 0.17585 -0.30459
|
|
145 10F-3 0.22967 -0.13260 0.00000 0.29156 0.16833
|
|
81 82 83 84 85
|
|
(E)--V (E)--V (A2)--V (E)--V (E)--V
|
|
Eigenvalues -- 6.79987 6.79987 6.81895 6.96769 6.96769
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.02741 0.00000 0.00000 0.29163
|
|
7 6PY 0.02741 0.00000 0.00000 0.29163 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.11607 0.00000 0.00000 -0.03116
|
|
10 7PY 0.11607 0.00000 0.00000 -0.03116 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 -0.88819 0.00000 0.00000 1.11353
|
|
13 8PY -0.88819 0.00000 0.00000 1.11353 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 -0.52849 0.00000 0.00000 0.52942
|
|
16 9PY -0.52849 0.00000 0.00000 0.52942 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.06784 0.00000 0.00000 0.05950
|
|
20 10D-1 0.06784 0.00000 0.00000 0.05950 0.00000
|
|
21 10D+2 0.03293 0.00000 0.00000 0.05267 0.00000
|
|
22 10D-2 0.00000 0.03293 0.00000 0.00000 0.05267
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.30408 0.00000 0.00000 0.42994
|
|
25 11D-1 0.30408 0.00000 0.00000 0.42994 0.00000
|
|
26 11D+2 -0.24604 0.00000 0.00000 0.11143 0.00000
|
|
27 11D-2 0.00000 -0.24604 0.00000 0.00000 0.11143
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 1.03494 0.00000 0.00000 0.25535
|
|
30 12D-1 1.03494 0.00000 0.00000 0.25535 0.00000
|
|
31 12D+2 -0.68656 0.00000 0.00000 -0.14116 0.00000
|
|
32 12D-2 0.00000 -0.68656 0.00000 0.00000 -0.14116
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.01714 0.00000 0.00000 0.17852
|
|
35 13F-1 0.01714 0.00000 0.00000 0.17852 0.00000
|
|
36 13F+2 -0.11480 0.00000 0.00000 0.16847 0.00000
|
|
37 13F-2 0.00000 -0.11480 0.00000 0.00000 0.16847
|
|
38 13F+3 0.00000 0.00000 -0.24976 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.71186 0.00000 0.00000 -0.77536
|
|
42 14F-1 -0.71186 0.00000 0.00000 -0.77536 0.00000
|
|
43 14F+2 0.58453 0.00000 0.00000 -0.40069 0.00000
|
|
44 14F-2 0.00000 0.58453 0.00000 0.00000 -0.40069
|
|
45 14F+3 0.00000 0.00000 0.59496 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 -0.20974 0.00000 0.00000 0.00389
|
|
49 15G-1 -0.20974 0.00000 0.00000 0.00389 0.00000
|
|
50 15G+2 0.25755 0.00000 0.00000 0.10946 0.00000
|
|
51 15G-2 0.00000 0.25755 0.00000 0.00000 0.10946
|
|
52 15G+3 0.00000 0.00000 0.01823 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 -0.02682 0.00000 0.00000 0.09204 0.00000
|
|
55 15G-4 0.00000 0.02682 0.00000 0.00000 -0.09204
|
|
56 2 H 1S 0.04585 0.00000 0.00000 0.05905 0.00000
|
|
57 2S -0.05972 0.00000 0.00000 0.02538 0.00000
|
|
58 3S 0.61251 0.00000 0.00000 -0.68707 0.00000
|
|
59 4S 0.02265 0.00000 0.00000 -0.17274 0.00000
|
|
60 5PX 0.00000 0.05359 0.32258 0.00000 -0.23191
|
|
61 5PY 0.22936 0.00000 0.00000 0.00515 0.00000
|
|
62 5PZ 0.00427 0.00000 0.00000 -0.36324 0.00000
|
|
63 6PX 0.00000 0.39541 -0.06910 0.00000 0.05784
|
|
64 6PY -0.45248 0.00000 0.00000 -0.24854 0.00000
|
|
65 6PZ -0.39419 0.00000 0.00000 -0.14351 0.00000
|
|
66 7PX 0.00000 0.59106 0.36207 0.00000 -0.34589
|
|
67 7PY -0.10888 0.00000 0.00000 0.10001 0.00000
|
|
68 7PZ -0.24381 0.00000 0.00000 -0.73846 0.00000
|
|
69 8D 0 0.13470 0.00000 0.00000 -0.09124 0.00000
|
|
70 8D+1 0.00000 -0.04592 0.04284 0.00000 -0.03482
|
|
71 8D-1 -0.04747 0.00000 0.00000 0.15932 0.00000
|
|
72 8D+2 0.00300 0.00000 0.00000 0.01653 0.00000
|
|
73 8D-2 0.00000 0.00143 -0.19798 0.00000 0.15541
|
|
74 9D 0 -0.23231 0.00000 0.00000 -0.38165 0.00000
|
|
75 9D+1 0.00000 -0.04889 0.12418 0.00000 -0.17382
|
|
76 9D-1 0.30921 0.00000 0.00000 0.45772 0.00000
|
|
77 9D+2 -0.14355 0.00000 0.00000 -0.23122 0.00000
|
|
78 9D-2 0.00000 -0.51101 -0.23251 0.00000 0.20634
|
|
79 10F 0 0.32200 0.00000 0.00000 0.21231 0.00000
|
|
80 10F+1 0.00000 -0.55844 -0.02035 0.00000 -0.00975
|
|
81 10F-1 -0.12326 0.00000 0.00000 0.56107 0.00000
|
|
82 10F+2 0.10779 0.00000 0.00000 0.31635 0.00000
|
|
83 10F-2 0.00000 0.20874 -0.09369 0.00000 0.35076
|
|
84 10F+3 0.00000 -0.28912 -0.48476 0.00000 0.24890
|
|
85 10F-3 0.19112 0.00000 0.00000 0.05506 0.00000
|
|
86 3 H 1S -0.02293 0.03971 0.00000 -0.02952 0.05114
|
|
87 2S 0.02986 -0.05172 0.00000 -0.01269 0.02198
|
|
88 3S -0.30626 0.53045 0.00000 0.34354 -0.59502
|
|
89 4S -0.01133 0.01962 0.00000 0.08637 -0.14960
|
|
90 5PX -0.07611 0.18541 -0.16129 -0.10265 -0.05412
|
|
91 5PY 0.09753 -0.07611 -0.27936 -0.17264 -0.10265
|
|
92 5PZ -0.00213 0.00369 0.00000 0.18162 -0.31458
|
|
93 6PX 0.36715 -0.24051 0.03455 0.13267 -0.17194
|
|
94 6PY 0.18344 0.36715 0.05985 -0.01875 0.13267
|
|
95 6PZ 0.19709 -0.34138 0.00000 0.07176 -0.12429
|
|
96 7PX 0.30308 0.06610 -0.18103 -0.19308 -0.01146
|
|
97 7PY 0.41607 0.30308 -0.31356 -0.23441 -0.19308
|
|
98 7PZ 0.12190 -0.21114 0.00000 0.36923 -0.63952
|
|
99 8D 0 -0.06735 0.11665 0.00000 0.04562 -0.07901
|
|
100 8D+1 0.00067 -0.04708 -0.02142 -0.08407 0.11079
|
|
101 8D-1 -0.04631 0.00067 -0.03710 0.01371 -0.08407
|
|
102 8D+2 0.00182 -0.00068 0.17146 0.12069 0.06013
|
|
103 8D-2 -0.00068 0.00261 0.09899 0.06013 0.05125
|
|
104 9D 0 0.11616 -0.20119 0.00000 0.19082 -0.33052
|
|
105 9D+1 -0.15507 0.21969 -0.06209 -0.27347 0.29983
|
|
106 9D-1 0.04063 -0.15507 -0.10754 -0.01594 -0.27347
|
|
107 9D+2 -0.41915 -0.15912 0.20136 0.09695 0.18947
|
|
108 9D-2 -0.15912 -0.23542 0.11625 0.18947 -0.12183
|
|
109 10F 0 -0.16100 0.27886 0.00000 -0.10616 0.18387
|
|
110 10F+1 -0.18844 -0.23206 0.01017 -0.24717 0.41837
|
|
111 10F-1 -0.44965 -0.18844 0.01762 0.13296 -0.24717
|
|
112 10F+2 0.18350 0.04372 0.08114 0.34216 0.01490
|
|
113 10F-2 0.04372 0.13303 0.04685 0.01490 0.32495
|
|
114 10F+3 0.25039 0.14456 -0.48476 -0.21556 -0.12445
|
|
115 10F-3 -0.09556 0.16552 0.00000 -0.02753 0.04769
|
|
116 4 H 1S -0.02293 -0.03971 0.00000 -0.02952 -0.05114
|
|
117 2S 0.02986 0.05172 0.00000 -0.01269 -0.02198
|
|
118 3S -0.30626 -0.53045 0.00000 0.34354 0.59502
|
|
119 4S -0.01133 -0.01962 0.00000 0.08637 0.14960
|
|
120 5PX 0.07611 0.18541 -0.16129 0.10265 -0.05412
|
|
121 5PY 0.09753 0.07611 0.27936 -0.17264 0.10265
|
|
122 5PZ -0.00213 -0.00369 0.00000 0.18162 0.31458
|
|
123 6PX -0.36715 -0.24051 0.03455 -0.13267 -0.17194
|
|
124 6PY 0.18344 -0.36715 -0.05985 -0.01875 -0.13267
|
|
125 6PZ 0.19709 0.34138 0.00000 0.07176 0.12429
|
|
126 7PX -0.30308 0.06610 -0.18103 0.19308 -0.01146
|
|
127 7PY 0.41607 -0.30308 0.31356 -0.23441 0.19308
|
|
128 7PZ 0.12190 0.21114 0.00000 0.36923 0.63952
|
|
129 8D 0 -0.06735 -0.11665 0.00000 0.04562 0.07901
|
|
130 8D+1 -0.00067 -0.04708 -0.02142 0.08407 0.11079
|
|
131 8D-1 -0.04631 -0.00067 0.03710 0.01371 0.08407
|
|
132 8D+2 0.00182 0.00068 -0.17146 0.12069 -0.06013
|
|
133 8D-2 0.00068 0.00261 0.09899 -0.06013 0.05125
|
|
134 9D 0 0.11616 0.20119 0.00000 0.19082 0.33052
|
|
135 9D+1 0.15507 0.21969 -0.06209 0.27347 0.29983
|
|
136 9D-1 0.04063 0.15507 0.10754 -0.01594 0.27347
|
|
137 9D+2 -0.41915 0.15912 -0.20136 0.09695 -0.18947
|
|
138 9D-2 0.15912 -0.23542 0.11625 -0.18947 -0.12183
|
|
139 10F 0 -0.16100 -0.27886 0.00000 -0.10616 -0.18387
|
|
140 10F+1 0.18844 -0.23206 0.01017 0.24717 0.41837
|
|
141 10F-1 -0.44965 0.18844 -0.01762 0.13296 0.24717
|
|
142 10F+2 0.18350 -0.04372 -0.08114 0.34216 -0.01490
|
|
143 10F-2 -0.04372 0.13303 0.04685 -0.01490 0.32495
|
|
144 10F+3 -0.25039 0.14456 -0.48476 0.21556 -0.12445
|
|
145 10F-3 -0.09556 -0.16552 0.00000 -0.02753 -0.04769
|
|
86 87 88 89 90
|
|
(A1)--V (E)--V (E)--V (A2)--V (E)--V
|
|
Eigenvalues -- 7.12078 7.27429 7.27429 7.30746 7.44787
|
|
1 1 N 1S 0.00120 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.07623 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.99328 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 2.37627 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 3.94994 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 -0.09777 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.09777 0.00000 0.23631
|
|
8 6PZ -0.60678 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 -1.29686 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 -1.29686 0.00000 -0.50730
|
|
11 7PZ 0.67062 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 1.51960 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 1.51960 0.00000 2.30520
|
|
14 8PZ -3.33782 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.63674 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.63674 0.00000 0.53267
|
|
17 9PZ -0.94672 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.04731 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.17835 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.17835 0.00000 0.05471
|
|
21 10D+2 0.00000 0.00000 -0.17157 0.00000 -0.05167
|
|
22 10D-2 0.00000 -0.17157 0.00000 0.00000 0.00000
|
|
23 11D 0 0.89432 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.75065 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.75065 0.00000 -0.64575
|
|
26 11D+2 0.00000 0.00000 0.47277 0.00000 1.06207
|
|
27 11D-2 0.00000 0.47277 0.00000 0.00000 0.00000
|
|
28 12D 0 0.27634 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 -0.51705 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -0.51705 0.00000 -0.65050
|
|
31 12D+2 0.00000 0.00000 -0.49760 0.00000 -0.02635
|
|
32 12D-2 0.00000 -0.49760 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.10563 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.12383 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.12383 0.00000 -0.15952
|
|
36 13F+2 0.00000 0.00000 -0.13199 0.00000 0.09205
|
|
37 13F-2 0.00000 -0.13199 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 -0.06910 0.00000
|
|
39 13F-3 -0.02446 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.46403 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.46322 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.46322 0.00000 0.09353
|
|
43 14F+2 0.00000 0.00000 -0.10769 0.00000 -0.25140
|
|
44 14F-2 0.00000 -0.10769 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 2.15535 0.00000
|
|
46 14F-3 0.26066 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 -0.13572 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 -0.10009 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 -0.10009 0.00000 0.08631
|
|
50 15G+2 0.00000 0.00000 -0.02366 0.00000 0.06520
|
|
51 15G-2 0.00000 -0.02366 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 -0.37755 0.00000
|
|
53 15G-3 0.23404 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 -0.12276 0.00000 0.18002
|
|
55 15G-4 0.00000 0.12276 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.19563 0.00000 0.25085 0.00000 0.10076
|
|
57 2S -0.51927 0.00000 -0.48810 0.00000 -0.50531
|
|
58 3S -1.68491 0.00000 -0.31029 0.00000 -0.94882
|
|
59 4S -0.25535 0.00000 -0.18109 0.00000 -0.06145
|
|
60 5PX 0.00000 -0.20396 0.00000 0.10816 0.00000
|
|
61 5PY 0.29070 0.00000 -0.01553 0.00000 0.12991
|
|
62 5PZ 0.17261 0.00000 -0.19215 0.00000 0.44259
|
|
63 6PX 0.00000 0.05480 0.00000 0.85988 0.00000
|
|
64 6PY 0.11441 0.00000 -0.46571 0.00000 0.01020
|
|
65 6PZ 0.16427 0.00000 0.09003 0.00000 -0.34582
|
|
66 7PX 0.00000 -0.30920 0.00000 0.63005 0.00000
|
|
67 7PY 0.85376 0.00000 -0.24009 0.00000 0.30379
|
|
68 7PZ 0.35519 0.00000 -0.25611 0.00000 0.10684
|
|
69 8D 0 0.06284 0.00000 -0.02848 0.00000 -0.01335
|
|
70 8D+1 0.00000 -0.02997 0.00000 0.03722 0.00000
|
|
71 8D-1 0.02560 0.00000 -0.11089 0.00000 0.02097
|
|
72 8D+2 0.06780 0.00000 -0.14504 0.00000 0.11698
|
|
73 8D-2 0.00000 -0.06093 0.00000 0.18490 0.00000
|
|
74 9D 0 0.44777 0.00000 -0.37573 0.00000 0.08812
|
|
75 9D+1 0.00000 -0.07370 0.00000 0.61008 0.00000
|
|
76 9D-1 -0.45290 0.00000 -0.12147 0.00000 -0.23314
|
|
77 9D+2 0.18326 0.00000 -0.59937 0.00000 -0.09324
|
|
78 9D-2 0.00000 0.18337 0.00000 -0.92647 0.00000
|
|
79 10F 0 0.02185 0.00000 -0.32075 0.00000 -0.01934
|
|
80 10F+1 0.00000 -0.04774 0.00000 0.34408 0.00000
|
|
81 10F-1 -0.47869 0.00000 0.26947 0.00000 -0.30251
|
|
82 10F+2 -0.30301 0.00000 -0.49221 0.00000 -0.20406
|
|
83 10F-2 0.00000 0.15644 0.00000 -0.60433 0.00000
|
|
84 10F+3 0.00000 -0.11858 0.00000 -0.16651 0.00000
|
|
85 10F-3 -0.16846 0.00000 0.71208 0.00000 0.06695
|
|
86 3 H 1S 0.19563 0.21724 -0.12542 0.00000 -0.05038
|
|
87 2S -0.51927 -0.42271 0.24405 0.00000 0.25266
|
|
88 3S -1.68491 -0.26872 0.15515 0.00000 0.47441
|
|
89 4S -0.25535 -0.15683 0.09055 0.00000 0.03073
|
|
90 5PX 0.25175 -0.06264 -0.08159 -0.05408 -0.29587
|
|
91 5PY -0.14535 -0.08159 -0.15685 -0.09367 -0.38254
|
|
92 5PZ 0.17261 -0.16640 0.09607 0.00000 -0.22130
|
|
93 6PX 0.09909 -0.33558 0.22539 -0.42994 -0.02592
|
|
94 6PY -0.05721 0.22539 -0.07533 -0.74468 -0.03469
|
|
95 6PZ 0.16427 0.07797 -0.04502 0.00000 0.17291
|
|
96 7PX 0.73938 -0.25737 -0.02992 -0.31502 -0.43561
|
|
97 7PY -0.42688 -0.02992 -0.29192 -0.54564 -0.45072
|
|
98 7PZ 0.35519 -0.22180 0.12806 0.00000 -0.05342
|
|
99 8D 0 0.06284 -0.02467 0.01424 0.00000 0.00668
|
|
100 8D+1 0.02217 -0.09066 0.03504 -0.01861 0.02470
|
|
101 8D-1 -0.01280 0.03504 -0.05020 -0.03223 0.06376
|
|
102 8D+2 -0.03390 0.03642 -0.08196 -0.16013 -0.03731
|
|
103 8D-2 0.05872 -0.12402 0.03642 -0.09245 -0.08908
|
|
104 9D 0 0.44777 -0.32539 0.18786 0.00000 -0.04406
|
|
105 9D+1 -0.39222 -0.10953 0.02069 -0.30504 -0.03743
|
|
106 9D-1 0.22645 0.02069 -0.08564 -0.52834 -0.29798
|
|
107 9D+2 -0.09163 0.33894 -0.01232 0.80234 0.60008
|
|
108 9D-2 0.15870 -0.40369 0.33894 0.46323 0.40029
|
|
109 10F 0 0.02185 -0.27778 0.16037 0.00000 0.00967
|
|
110 10F+1 -0.41456 0.19017 -0.13735 -0.17204 0.13466
|
|
111 10F-1 0.23935 -0.13735 0.03156 -0.29798 -0.06927
|
|
112 10F+2 0.15151 0.28087 -0.00572 0.52337 0.27627
|
|
113 10F-2 -0.26242 -0.33005 0.28087 0.30217 0.27732
|
|
114 10F+3 0.00000 0.05929 0.10269 -0.16651 -0.52344
|
|
115 10F-3 -0.16846 0.61668 -0.35604 0.00000 -0.03347
|
|
116 4 H 1S 0.19563 -0.21724 -0.12542 0.00000 -0.05038
|
|
117 2S -0.51927 0.42271 0.24405 0.00000 0.25266
|
|
118 3S -1.68491 0.26872 0.15515 0.00000 0.47441
|
|
119 4S -0.25535 0.15683 0.09055 0.00000 0.03073
|
|
120 5PX -0.25175 -0.06264 0.08159 -0.05408 0.29587
|
|
121 5PY -0.14535 0.08159 -0.15685 0.09367 -0.38254
|
|
122 5PZ 0.17261 0.16640 0.09607 0.00000 -0.22130
|
|
123 6PX -0.09909 -0.33558 -0.22539 -0.42994 0.02592
|
|
124 6PY -0.05721 -0.22539 -0.07533 0.74468 -0.03469
|
|
125 6PZ 0.16427 -0.07797 -0.04502 0.00000 0.17291
|
|
126 7PX -0.73938 -0.25737 0.02992 -0.31502 0.43561
|
|
127 7PY -0.42688 0.02992 -0.29192 0.54564 -0.45072
|
|
128 7PZ 0.35519 0.22180 0.12806 0.00000 -0.05342
|
|
129 8D 0 0.06284 0.02467 0.01424 0.00000 0.00668
|
|
130 8D+1 -0.02217 -0.09066 -0.03504 -0.01861 -0.02470
|
|
131 8D-1 -0.01280 -0.03504 -0.05020 0.03223 0.06376
|
|
132 8D+2 -0.03390 -0.03642 -0.08196 0.16013 -0.03731
|
|
133 8D-2 -0.05872 -0.12402 -0.03642 -0.09245 0.08908
|
|
134 9D 0 0.44777 0.32539 0.18786 0.00000 -0.04406
|
|
135 9D+1 0.39222 -0.10953 -0.02069 -0.30504 0.03743
|
|
136 9D-1 0.22645 -0.02069 -0.08564 0.52834 -0.29798
|
|
137 9D+2 -0.09163 -0.33894 -0.01232 -0.80234 0.60008
|
|
138 9D-2 -0.15870 -0.40369 -0.33894 0.46323 -0.40029
|
|
139 10F 0 0.02185 0.27778 0.16037 0.00000 0.00967
|
|
140 10F+1 0.41456 0.19017 0.13735 -0.17204 -0.13466
|
|
141 10F-1 0.23935 0.13735 0.03156 0.29798 -0.06927
|
|
142 10F+2 0.15151 -0.28087 -0.00572 -0.52337 0.27627
|
|
143 10F-2 0.26242 -0.33005 -0.28087 0.30217 -0.27732
|
|
144 10F+3 0.00000 0.05929 -0.10269 -0.16651 0.52344
|
|
145 10F-3 -0.16846 -0.61668 -0.35604 0.00000 -0.03347
|
|
91 92 93 94 95
|
|
(E)--V (A1)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 7.44787 7.45576 7.60012 7.79793 7.79793
|
|
1 1 N 1S 0.00000 0.03212 -0.00577 0.00000 0.00000
|
|
2 2S 0.00000 -0.09142 -0.01099 0.00000 0.00000
|
|
3 3S 0.00000 -0.96255 -0.02644 0.00000 0.00000
|
|
4 4S 0.00000 2.12131 0.29065 0.00000 0.00000
|
|
5 5S 0.00000 1.57543 -0.27865 0.00000 0.00000
|
|
6 6PX 0.23631 0.00000 0.00000 -0.12923 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.12923
|
|
8 6PZ 0.00000 0.11814 0.12956 0.00000 0.00000
|
|
9 7PX -0.50730 0.00000 0.00000 0.19453 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.19453
|
|
11 7PZ 0.00000 0.05131 -0.15257 0.00000 0.00000
|
|
12 8PX 2.30520 0.00000 0.00000 1.79396 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 1.79396
|
|
14 8PZ 0.00000 -1.33487 2.35043 0.00000 0.00000
|
|
15 9PX 0.53267 0.00000 0.00000 0.06110 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.06110
|
|
17 9PZ 0.00000 -0.52171 0.40534 0.00000 0.00000
|
|
18 10D 0 0.00000 -0.07985 -0.08548 0.00000 0.00000
|
|
19 10D+1 0.05471 0.00000 0.00000 0.04662 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.04662
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.07101
|
|
22 10D-2 -0.05167 0.00000 0.00000 0.07101 0.00000
|
|
23 11D 0 0.00000 0.10796 -0.77182 0.00000 0.00000
|
|
24 11D+1 -0.64575 0.00000 0.00000 0.30939 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.30939
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.01600
|
|
27 11D-2 1.06207 0.00000 0.00000 -0.01600 0.00000
|
|
28 12D 0 0.00000 -0.00896 -1.17410 0.00000 0.00000
|
|
29 12D+1 -0.65050 0.00000 0.00000 0.06318 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.06318
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.41111
|
|
32 12D-2 -0.02635 0.00000 0.00000 0.41111 0.00000
|
|
33 13F 0 0.00000 0.08131 -0.19520 0.00000 0.00000
|
|
34 13F+1 -0.15952 0.00000 0.00000 -0.06589 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 -0.06589
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.04721
|
|
37 13F-2 0.09205 0.00000 0.00000 0.04721 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.23773 0.00091 0.00000 0.00000
|
|
40 14F 0 0.00000 0.31777 0.06406 0.00000 0.00000
|
|
41 14F+1 0.09353 0.00000 0.00000 -0.70548 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.70548
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.62364
|
|
44 14F-2 -0.25140 0.00000 0.00000 -0.62364 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.78408 -0.32781 0.00000 0.00000
|
|
47 15G 0 0.00000 0.10154 0.81470 0.00000 0.00000
|
|
48 15G+1 0.08631 0.00000 0.00000 0.30763 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.30763
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.35671
|
|
51 15G-2 0.06520 0.00000 0.00000 0.35671 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.22260 0.03866 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.48285
|
|
55 15G-4 -0.18002 0.00000 0.00000 -0.48285 0.00000
|
|
56 2 H 1S 0.00000 -0.20065 0.10135 0.00000 -0.23893
|
|
57 2S 0.00000 0.25081 -0.16554 0.00000 -0.06684
|
|
58 3S 0.00000 -1.33353 0.19228 0.00000 0.08610
|
|
59 4S 0.00000 0.05608 -0.03583 0.00000 0.37667
|
|
60 5PX -0.55336 0.00000 0.00000 0.12932 0.00000
|
|
61 5PY 0.00000 -0.47876 0.26356 0.00000 -0.68056
|
|
62 5PZ 0.00000 0.28731 0.07091 0.00000 0.11342
|
|
63 6PX -0.04966 0.00000 0.00000 -0.66504 0.00000
|
|
64 6PY 0.00000 0.70370 -0.47283 0.00000 0.63426
|
|
65 6PZ 0.00000 -0.14790 -0.58537 0.00000 -0.81906
|
|
66 7PX -0.70222 0.00000 0.00000 -0.57521 0.00000
|
|
67 7PY 0.00000 0.22027 -0.13312 0.00000 -0.86205
|
|
68 7PZ 0.00000 0.15662 -0.62653 0.00000 -0.34855
|
|
69 8D 0 0.00000 -0.03553 0.31209 0.00000 0.29179
|
|
70 8D+1 0.07802 0.00000 0.00000 0.07989 0.00000
|
|
71 8D-1 0.00000 0.00978 -0.11893 0.00000 -0.07639
|
|
72 8D+2 0.00000 0.04592 -0.10363 0.00000 0.29723
|
|
73 8D-2 -0.08874 0.00000 0.00000 -0.24701 0.00000
|
|
74 9D 0 0.00000 0.31172 -0.50640 0.00000 -0.71674
|
|
75 9D+1 -0.31959 0.00000 0.00000 -0.29396 0.00000
|
|
76 9D-1 0.00000 -0.06466 0.64131 0.00000 0.65153
|
|
77 9D+2 0.00000 -0.05188 -0.25342 0.00000 -0.54907
|
|
78 9D-2 0.83118 0.00000 0.00000 0.73272 0.00000
|
|
79 10F 0 0.00000 0.24968 0.16628 0.00000 0.05809
|
|
80 10F+1 0.00847 0.00000 0.00000 -0.01754 0.00000
|
|
81 10F-1 0.00000 -0.08139 0.30527 0.00000 0.41933
|
|
82 10F+2 0.00000 -0.29356 0.09461 0.00000 0.19157
|
|
83 10F-2 0.43638 0.00000 0.00000 0.14374 0.00000
|
|
84 10F+3 0.60441 0.00000 0.00000 0.14286 0.00000
|
|
85 10F-3 0.00000 0.26520 0.13311 0.00000 0.22294
|
|
86 3 H 1S 0.08726 -0.20065 0.10135 -0.20692 0.11946
|
|
87 2S -0.43761 0.25081 -0.16554 -0.05789 0.03342
|
|
88 3S -0.82170 -1.33353 0.19228 0.07456 -0.04305
|
|
89 4S -0.05322 0.05608 -0.03583 0.32621 -0.18834
|
|
90 5PX -0.04091 -0.41462 0.22825 -0.47809 0.35069
|
|
91 5PY -0.29587 0.23938 -0.13178 0.35069 -0.07315
|
|
92 5PZ 0.38330 0.28731 0.07091 0.09822 -0.05671
|
|
93 6PX -0.00476 0.60942 -0.40948 0.30944 -0.56262
|
|
94 6PY -0.02592 -0.35185 0.23642 -0.56262 -0.34021
|
|
95 6PZ -0.29949 -0.14790 -0.58537 -0.70932 0.40953
|
|
96 7PX 0.05229 0.19076 -0.11528 -0.79034 0.12421
|
|
97 7PY -0.43561 -0.11013 0.06656 0.12421 -0.64692
|
|
98 7PZ 0.09253 0.15662 -0.62653 -0.30185 0.17427
|
|
99 8D 0 -0.01157 -0.03553 0.31209 0.25270 -0.14590
|
|
100 8D+1 0.03523 0.00847 -0.10300 -0.03732 0.06767
|
|
101 8D-1 0.02470 -0.00489 0.05947 0.06767 0.04082
|
|
102 8D+2 -0.08908 -0.02296 0.05181 -0.23566 -0.11095
|
|
103 8D-2 0.06555 0.03976 -0.08975 0.16117 -0.23566
|
|
104 9D 0 0.07631 0.31172 -0.50640 -0.62071 0.35837
|
|
105 9D+1 -0.25476 -0.05600 0.55539 0.41516 -0.40941
|
|
106 9D-1 -0.03743 0.03233 -0.32066 -0.40941 -0.05759
|
|
107 9D+2 0.40029 0.02594 0.12671 0.55503 0.41227
|
|
108 9D-2 0.13787 -0.04493 -0.21947 -0.22862 0.55503
|
|
109 10F 0 -0.01675 0.24968 0.16628 0.05031 -0.02904
|
|
110 10F+1 -0.22476 -0.07048 0.26437 0.31011 -0.18917
|
|
111 10F-1 0.13466 0.04069 -0.15264 -0.18917 0.09167
|
|
112 10F+2 0.27732 0.14678 -0.04731 -0.02071 0.15570
|
|
113 10F-2 -0.04395 -0.25423 0.08194 0.17962 -0.02071
|
|
114 10F+3 -0.30221 0.00000 0.00000 -0.07143 -0.12372
|
|
115 10F-3 0.05798 0.26520 0.13311 0.19307 -0.11147
|
|
116 4 H 1S -0.08726 -0.20065 0.10135 0.20692 0.11946
|
|
117 2S 0.43761 0.25081 -0.16554 0.05789 0.03342
|
|
118 3S 0.82170 -1.33353 0.19228 -0.07456 -0.04305
|
|
119 4S 0.05322 0.05608 -0.03583 -0.32621 -0.18834
|
|
120 5PX -0.04091 0.41462 -0.22825 -0.47809 -0.35069
|
|
121 5PY 0.29587 0.23938 -0.13178 -0.35069 -0.07315
|
|
122 5PZ -0.38330 0.28731 0.07091 -0.09822 -0.05671
|
|
123 6PX -0.00476 -0.60942 0.40948 0.30944 0.56262
|
|
124 6PY 0.02592 -0.35185 0.23642 0.56262 -0.34021
|
|
125 6PZ 0.29949 -0.14790 -0.58537 0.70932 0.40953
|
|
126 7PX 0.05229 -0.19076 0.11528 -0.79034 -0.12421
|
|
127 7PY 0.43561 -0.11013 0.06656 -0.12421 -0.64692
|
|
128 7PZ -0.09253 0.15662 -0.62653 0.30185 0.17427
|
|
129 8D 0 0.01157 -0.03553 0.31209 -0.25270 -0.14590
|
|
130 8D+1 0.03523 -0.00847 0.10300 -0.03732 -0.06767
|
|
131 8D-1 -0.02470 -0.00489 0.05947 -0.06767 0.04082
|
|
132 8D+2 0.08908 -0.02296 0.05181 0.23566 -0.11095
|
|
133 8D-2 0.06555 -0.03976 0.08975 0.16117 0.23566
|
|
134 9D 0 -0.07631 0.31172 -0.50640 0.62071 0.35837
|
|
135 9D+1 -0.25476 0.05600 -0.55539 0.41516 0.40941
|
|
136 9D-1 0.03743 0.03233 -0.32066 0.40941 -0.05759
|
|
137 9D+2 -0.40029 0.02594 0.12671 -0.55503 0.41227
|
|
138 9D-2 0.13787 0.04493 0.21947 -0.22862 -0.55503
|
|
139 10F 0 0.01675 0.24968 0.16628 -0.05031 -0.02904
|
|
140 10F+1 -0.22476 0.07048 -0.26437 0.31011 0.18917
|
|
141 10F-1 -0.13466 0.04069 -0.15264 0.18917 0.09167
|
|
142 10F+2 -0.27732 0.14678 -0.04731 0.02071 0.15570
|
|
143 10F-2 -0.04395 0.25423 -0.08194 0.17962 0.02071
|
|
144 10F+3 -0.30221 0.00000 0.00000 -0.07143 0.12372
|
|
145 10F-3 -0.05798 0.26520 0.13311 -0.19307 -0.11147
|
|
96 97 98 99 100
|
|
(A1)--V (E)--V (E)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 7.82589 8.02464 8.02464 8.17562 8.18514
|
|
1 1 N 1S -0.03649 0.00000 0.00000 0.00000 -0.04539
|
|
2 2S 0.20762 0.00000 0.00000 0.00000 0.28291
|
|
3 3S 1.35831 0.00000 0.00000 0.00000 2.02020
|
|
4 4S -0.16280 0.00000 0.00000 0.00000 0.44410
|
|
5 5S 0.06905 0.00000 0.00000 0.00000 2.05783
|
|
6 6PX 0.00000 0.00000 0.27480 0.00000 0.00000
|
|
7 6PY 0.00000 0.27480 0.00000 0.00000 0.00000
|
|
8 6PZ -0.17567 0.00000 0.00000 0.00000 -0.01033
|
|
9 7PX 0.00000 0.00000 -0.50602 0.00000 0.00000
|
|
10 7PY 0.00000 -0.50602 0.00000 0.00000 0.00000
|
|
11 7PZ -0.19426 0.00000 0.00000 0.00000 -0.53569
|
|
12 8PX 0.00000 0.00000 3.41861 0.00000 0.00000
|
|
13 8PY 0.00000 3.41861 0.00000 0.00000 0.00000
|
|
14 8PZ -0.62762 0.00000 0.00000 0.00000 -0.71393
|
|
15 9PX 0.00000 0.00000 0.86621 0.00000 0.00000
|
|
16 9PY 0.00000 0.86621 0.00000 0.00000 0.00000
|
|
17 9PZ 0.17777 0.00000 0.00000 0.00000 -0.84878
|
|
18 10D 0 0.04472 0.00000 0.00000 0.00000 0.24201
|
|
19 10D+1 0.00000 0.00000 -0.08648 0.00000 0.00000
|
|
20 10D-1 0.00000 -0.08648 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00052 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00052 0.00000 0.00000
|
|
23 11D 0 -0.12196 0.00000 0.00000 0.00000 0.08417
|
|
24 11D+1 0.00000 0.00000 -0.30092 0.00000 0.00000
|
|
25 11D-1 0.00000 -0.30092 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 -0.49983 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 -0.49983 0.00000 0.00000
|
|
28 12D 0 0.00025 0.00000 0.00000 0.00000 1.02938
|
|
29 12D+1 0.00000 0.00000 -0.75462 0.00000 0.00000
|
|
30 12D-1 0.00000 -0.75462 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 -0.44183 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 -0.44183 0.00000 0.00000
|
|
33 13F 0 -0.03623 0.00000 0.00000 0.00000 0.05187
|
|
34 13F+1 0.00000 0.00000 -0.07873 0.00000 0.00000
|
|
35 13F-1 0.00000 -0.07873 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 -0.16396 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 -0.16396 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 -0.25946 0.00000
|
|
39 13F-3 -0.09164 0.00000 0.00000 0.00000 -0.44380
|
|
40 14F 0 0.82745 0.00000 0.00000 0.00000 -0.53372
|
|
41 14F+1 0.00000 0.00000 -0.14642 0.00000 0.00000
|
|
42 14F-1 0.00000 -0.14642 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.60962 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.60962 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.13440 0.00000
|
|
46 14F-3 0.72347 0.00000 0.00000 0.00000 0.33792
|
|
47 15G 0 -0.11964 0.00000 0.00000 0.00000 -0.16537
|
|
48 15G+1 0.00000 0.00000 0.22887 0.00000 0.00000
|
|
49 15G-1 0.00000 0.22887 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 -0.29615 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 -0.29615 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.50578 0.00000
|
|
53 15G-3 0.28579 0.00000 0.00000 0.00000 0.24522
|
|
54 15G+4 0.00000 0.41602 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 -0.41602 0.00000 0.00000
|
|
56 2 H 1S 0.04768 0.36144 0.00000 0.00000 -0.21266
|
|
57 2S -0.15640 -1.69090 0.00000 0.00000 0.81314
|
|
58 3S -0.01229 -2.25414 0.00000 0.00000 -1.56038
|
|
59 4S -0.03531 -0.34505 0.00000 0.00000 -0.04322
|
|
60 5PX 0.00000 0.00000 -0.03793 -0.15227 0.00000
|
|
61 5PY -0.05714 0.25226 0.00000 0.00000 -0.35389
|
|
62 5PZ -0.46007 -0.12232 0.00000 0.00000 0.04612
|
|
63 6PX 0.00000 0.00000 -0.06456 0.05958 0.00000
|
|
64 6PY 0.29089 0.57341 0.00000 0.00000 0.50752
|
|
65 6PZ 0.57307 -0.20578 0.00000 0.00000 0.05058
|
|
66 7PX 0.00000 0.00000 -0.28886 -0.33492 0.00000
|
|
67 7PY 0.11920 1.03187 0.00000 0.00000 0.67217
|
|
68 7PZ -0.14776 -0.42293 0.00000 0.00000 0.16066
|
|
69 8D 0 -0.06273 0.17932 0.00000 0.00000 0.36855
|
|
70 8D+1 0.00000 0.00000 0.73656 0.52524 0.00000
|
|
71 8D-1 -0.00123 -0.00662 0.00000 0.00000 0.11331
|
|
72 8D+2 0.06110 0.03585 0.00000 0.00000 -0.18734
|
|
73 8D-2 0.00000 0.00000 0.19055 -0.17945 0.00000
|
|
74 9D 0 0.49084 -0.03544 0.00000 0.00000 -0.05160
|
|
75 9D+1 0.00000 0.00000 -0.60617 -0.24670 0.00000
|
|
76 9D-1 0.15581 0.18994 0.00000 0.00000 0.02088
|
|
77 9D+2 0.03760 0.19777 0.00000 0.00000 0.66752
|
|
78 9D-2 0.00000 0.00000 0.02072 0.47651 0.00000
|
|
79 10F 0 0.53057 -0.00375 0.00000 0.00000 0.02334
|
|
80 10F+1 0.00000 0.00000 -0.17882 0.24620 0.00000
|
|
81 10F-1 -0.31806 0.07010 0.00000 0.00000 -0.02001
|
|
82 10F+2 0.28749 0.09837 0.00000 0.00000 0.15700
|
|
83 10F-2 0.00000 0.00000 0.17129 0.02013 0.00000
|
|
84 10F+3 0.00000 0.00000 -0.13873 0.29597 0.00000
|
|
85 10F-3 0.07027 -0.07891 0.00000 0.00000 -0.47138
|
|
86 3 H 1S 0.04768 -0.18072 0.31301 0.00000 -0.21266
|
|
87 2S -0.15640 0.84545 -1.46436 0.00000 0.81314
|
|
88 3S -0.01229 1.12707 -1.95214 0.00000 -1.56038
|
|
89 4S -0.03531 0.17252 -0.29882 0.00000 -0.04322
|
|
90 5PX -0.04948 -0.12566 0.17971 0.07614 -0.30648
|
|
91 5PY 0.02857 0.03462 -0.12566 0.13187 0.17695
|
|
92 5PZ -0.46007 0.06116 -0.10593 0.00000 0.04612
|
|
93 6PX 0.25192 -0.27625 0.41392 -0.02979 0.43952
|
|
94 6PY -0.14545 0.09493 -0.27625 -0.05160 -0.25376
|
|
95 6PZ 0.57307 0.10289 -0.17821 0.00000 0.05058
|
|
96 7PX 0.10323 -0.57189 0.70169 0.16746 0.58212
|
|
97 7PY -0.05960 0.04132 -0.57189 0.29005 -0.33608
|
|
98 7PZ -0.14776 0.21146 -0.36627 0.00000 0.16066
|
|
99 8D 0 -0.06273 -0.08966 0.15530 0.00000 0.36855
|
|
100 8D+1 -0.00107 0.32181 0.17918 -0.26262 0.09813
|
|
101 8D-1 0.00062 0.55077 0.32181 -0.45487 -0.05666
|
|
102 8D+2 -0.03055 0.15187 0.06699 0.15540 0.09367
|
|
103 8D-2 0.05291 0.06699 0.07452 0.08972 -0.16224
|
|
104 9D 0 0.49084 0.01772 -0.03069 0.00000 -0.05160
|
|
105 9D+1 0.13494 -0.34472 -0.00909 0.12335 0.01808
|
|
106 9D-1 -0.07791 -0.40714 -0.34472 0.21365 -0.01044
|
|
107 9D+2 -0.01880 0.06498 -0.07666 -0.41267 -0.33376
|
|
108 9D-2 0.03256 -0.07666 0.15351 -0.23825 0.57809
|
|
109 10F 0 0.53057 0.00187 -0.00325 0.00000 0.02334
|
|
110 10F+1 -0.27545 -0.10778 0.00787 -0.12310 -0.01733
|
|
111 10F-1 0.15903 -0.11659 -0.10778 -0.21322 0.01000
|
|
112 10F+2 -0.14375 0.15306 0.03158 -0.01744 -0.07850
|
|
113 10F-2 0.24898 0.03158 0.11660 -0.01007 0.13596
|
|
114 10F+3 0.00000 0.12014 0.06936 0.29597 0.00000
|
|
115 10F-3 0.07027 0.03946 -0.06834 0.00000 -0.47138
|
|
116 4 H 1S 0.04768 -0.18072 -0.31301 0.00000 -0.21266
|
|
117 2S -0.15640 0.84545 1.46436 0.00000 0.81314
|
|
118 3S -0.01229 1.12707 1.95214 0.00000 -1.56038
|
|
119 4S -0.03531 0.17252 0.29882 0.00000 -0.04322
|
|
120 5PX 0.04948 0.12566 0.17971 0.07614 0.30648
|
|
121 5PY 0.02857 0.03462 0.12566 -0.13187 0.17695
|
|
122 5PZ -0.46007 0.06116 0.10593 0.00000 0.04612
|
|
123 6PX -0.25192 0.27625 0.41392 -0.02979 -0.43952
|
|
124 6PY -0.14545 0.09493 0.27625 0.05160 -0.25376
|
|
125 6PZ 0.57307 0.10289 0.17821 0.00000 0.05058
|
|
126 7PX -0.10323 0.57189 0.70169 0.16746 -0.58212
|
|
127 7PY -0.05960 0.04132 0.57189 -0.29005 -0.33608
|
|
128 7PZ -0.14776 0.21146 0.36627 0.00000 0.16066
|
|
129 8D 0 -0.06273 -0.08966 -0.15530 0.00000 0.36855
|
|
130 8D+1 0.00107 -0.32181 0.17918 -0.26262 -0.09813
|
|
131 8D-1 0.00062 0.55077 -0.32181 0.45487 -0.05666
|
|
132 8D+2 -0.03055 0.15187 -0.06699 -0.15540 0.09367
|
|
133 8D-2 -0.05291 -0.06699 0.07452 0.08972 0.16224
|
|
134 9D 0 0.49084 0.01772 0.03069 0.00000 -0.05160
|
|
135 9D+1 -0.13494 0.34472 -0.00909 0.12335 -0.01808
|
|
136 9D-1 -0.07791 -0.40714 0.34472 -0.21365 -0.01044
|
|
137 9D+2 -0.01880 0.06498 0.07666 0.41267 -0.33376
|
|
138 9D-2 -0.03256 0.07666 0.15351 -0.23825 -0.57809
|
|
139 10F 0 0.53057 0.00187 0.00325 0.00000 0.02334
|
|
140 10F+1 0.27545 0.10778 0.00787 -0.12310 0.01733
|
|
141 10F-1 0.15903 -0.11659 0.10778 0.21322 0.01000
|
|
142 10F+2 -0.14375 0.15306 -0.03158 0.01744 -0.07850
|
|
143 10F-2 -0.24898 -0.03158 0.11660 -0.01007 -0.13596
|
|
144 10F+3 0.00000 -0.12014 0.06936 0.29597 0.00000
|
|
145 10F-3 0.07027 0.03946 0.06834 0.00000 -0.47138
|
|
101 102 103 104 105
|
|
(A1)--V (E)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 8.19348 8.20253 8.20253 8.33691 8.33691
|
|
1 1 N 1S 0.00567 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.06237 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -1.15086 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 2.21900 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.89880 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 -0.03652 0.00000 0.39158 0.00000
|
|
7 6PY 0.00000 0.00000 -0.03652 0.00000 0.39158
|
|
8 6PZ -0.62642 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.16413 0.00000 -1.01407 0.00000
|
|
10 7PY 0.00000 0.00000 0.16413 0.00000 -1.01407
|
|
11 7PZ 0.96629 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.40566 0.00000 2.00636 0.00000
|
|
13 8PY 0.00000 0.00000 0.40566 0.00000 2.00636
|
|
14 8PZ -0.82749 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.30526 0.00000 0.01511 0.00000
|
|
16 9PY 0.00000 0.00000 0.30526 0.00000 0.01511
|
|
17 9PZ 0.18332 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.14886 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 -0.09807 0.00000 0.11804 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.09807 0.00000 0.11804
|
|
21 10D+2 0.00000 0.00000 -0.03790 0.00000 0.08568
|
|
22 10D-2 0.00000 -0.03790 0.00000 0.08568 0.00000
|
|
23 11D 0 -0.27909 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.28932 0.00000 -0.40348 0.00000
|
|
25 11D-1 0.00000 0.00000 0.28932 0.00000 -0.40348
|
|
26 11D+2 0.00000 0.00000 -0.61513 0.00000 -0.01016
|
|
27 11D-2 0.00000 -0.61513 0.00000 -0.01016 0.00000
|
|
28 12D 0 -0.41483 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.02751 0.00000 -0.87925 0.00000
|
|
30 12D-1 0.00000 0.00000 0.02751 0.00000 -0.87925
|
|
31 12D+2 0.00000 0.00000 -0.41178 0.00000 0.06678
|
|
32 12D-2 0.00000 -0.41178 0.00000 0.06678 0.00000
|
|
33 13F 0 0.10760 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.05882 0.00000 0.20467 0.00000
|
|
35 13F-1 0.00000 0.00000 -0.05882 0.00000 0.20467
|
|
36 13F+2 0.00000 0.00000 -0.07856 0.00000 -0.14077
|
|
37 13F-2 0.00000 -0.07856 0.00000 -0.14077 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.04763 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.15403 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 -0.22744 0.00000 -0.33925 0.00000
|
|
42 14F-1 0.00000 0.00000 -0.22744 0.00000 -0.33925
|
|
43 14F+2 0.00000 0.00000 0.08970 0.00000 0.41361
|
|
44 14F-2 0.00000 0.08970 0.00000 0.41361 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.74585 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.17274 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.38155 0.00000 0.30976 0.00000
|
|
49 15G-1 0.00000 0.00000 0.38155 0.00000 0.30976
|
|
50 15G+2 0.00000 0.00000 0.26553 0.00000 -0.26946
|
|
51 15G-2 0.00000 0.26553 0.00000 -0.26946 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.27100 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 -0.22293 0.00000 0.03281
|
|
55 15G-4 0.00000 0.22293 0.00000 -0.03281 0.00000
|
|
56 2 H 1S 0.10145 0.00000 0.16062 0.00000 0.06110
|
|
57 2S -0.76166 0.00000 -0.41912 0.00000 -1.07797
|
|
58 3S -0.47031 0.00000 -0.76139 0.00000 -0.25097
|
|
59 4S -0.01817 0.00000 -0.22830 0.00000 0.17027
|
|
60 5PX 0.00000 -0.29548 0.00000 0.55370 0.00000
|
|
61 5PY -0.26388 0.00000 0.28381 0.00000 -0.11427
|
|
62 5PZ -0.28211 0.00000 -0.00225 0.00000 0.19470
|
|
63 6PX 0.00000 0.48316 0.00000 -0.76731 0.00000
|
|
64 6PY 0.56112 0.00000 -0.13367 0.00000 0.49081
|
|
65 6PZ 0.02038 0.00000 -0.30658 0.00000 -0.30481
|
|
66 7PX 0.00000 0.13569 0.00000 -0.08896 0.00000
|
|
67 7PY -0.08164 0.00000 0.44172 0.00000 -0.16733
|
|
68 7PZ -0.30507 0.00000 -0.46588 0.00000 0.50725
|
|
69 8D 0 0.06435 0.00000 -0.36836 0.00000 -0.41064
|
|
70 8D+1 0.00000 -0.03862 0.00000 0.02872 0.00000
|
|
71 8D-1 -0.18388 0.00000 -0.54599 0.00000 0.41699
|
|
72 8D+2 0.43131 0.00000 0.36193 0.00000 0.53595
|
|
73 8D-2 0.00000 0.04883 0.00000 -0.00536 0.00000
|
|
74 9D 0 -0.30249 0.00000 0.11871 0.00000 0.42300
|
|
75 9D+1 0.00000 0.25866 0.00000 -0.27031 0.00000
|
|
76 9D-1 0.12831 0.00000 0.81633 0.00000 -0.53022
|
|
77 9D+2 -0.21155 0.00000 -0.26656 0.00000 -0.54907
|
|
78 9D-2 0.00000 -0.29370 0.00000 0.17196 0.00000
|
|
79 10F 0 -0.13112 0.00000 0.34387 0.00000 0.04426
|
|
80 10F+1 0.00000 0.10171 0.00000 -0.08157 0.00000
|
|
81 10F-1 0.26811 0.00000 0.11405 0.00000 -0.20346
|
|
82 10F+2 -0.06085 0.00000 0.28916 0.00000 -0.20575
|
|
83 10F-2 0.00000 -0.33183 0.00000 0.25942 0.00000
|
|
84 10F+3 0.00000 -0.08644 0.00000 -0.10320 0.00000
|
|
85 10F-3 -0.10005 0.00000 0.25414 0.00000 0.24923
|
|
86 3 H 1S 0.10145 0.13910 -0.08031 0.05291 -0.03055
|
|
87 2S -0.76166 -0.36297 0.20956 -0.93355 0.53898
|
|
88 3S -0.47031 -0.65939 0.38070 -0.21735 0.12549
|
|
89 4S -0.01817 -0.19772 0.11415 0.14746 -0.08514
|
|
90 5PX -0.22853 0.13899 -0.25084 0.05272 0.28924
|
|
91 5PY 0.13194 -0.25084 -0.15066 0.28924 0.38671
|
|
92 5PZ -0.28211 -0.00195 0.00112 0.16861 -0.09735
|
|
93 6PX 0.48594 0.02054 0.26710 0.17628 -0.54478
|
|
94 6PY -0.28056 0.26710 0.32895 -0.54478 -0.45278
|
|
95 6PZ 0.02038 -0.26550 0.15329 -0.26398 0.15241
|
|
96 7PX -0.07070 0.36521 -0.13251 -0.14774 0.03394
|
|
97 7PY 0.04082 -0.13251 0.21220 0.03394 -0.10855
|
|
98 7PZ -0.30507 -0.40347 0.23294 0.43929 -0.25363
|
|
99 8D 0 0.06435 -0.31901 0.18418 -0.35563 0.20532
|
|
100 8D+1 -0.15924 -0.41915 0.21970 0.31993 -0.16813
|
|
101 8D-1 0.09194 0.21970 -0.16546 -0.16813 0.12579
|
|
102 8D+2 -0.21565 -0.13558 0.12710 -0.23439 0.12997
|
|
103 8D-2 0.37352 0.28366 -0.13558 0.40062 -0.23439
|
|
104 9D 0 -0.30249 0.10281 -0.05936 0.36633 -0.21150
|
|
105 9D+1 0.11112 0.67691 -0.24148 -0.46524 0.11254
|
|
106 9D-1 -0.06415 -0.24148 0.39808 0.11254 -0.33529
|
|
107 9D+2 0.10578 -0.01175 -0.28691 0.31222 -0.00830
|
|
108 9D-2 -0.18321 -0.27335 -0.01175 -0.36882 0.31222
|
|
109 10F 0 -0.13112 0.29780 -0.17194 0.03833 -0.02213
|
|
110 10F+1 0.23219 0.11096 -0.00534 -0.17299 0.05278
|
|
111 10F-1 -0.13406 -0.00534 0.10480 0.05278 -0.11205
|
|
112 10F+2 0.03043 -0.26890 -0.17658 0.20142 0.14312
|
|
113 10F-2 -0.05270 0.13391 -0.26890 -0.08946 0.20142
|
|
114 10F+3 0.00000 0.04322 0.07486 0.05160 0.08937
|
|
115 10F-3 -0.10005 0.22010 -0.12707 0.21584 -0.12462
|
|
116 4 H 1S 0.10145 -0.13910 -0.08031 -0.05291 -0.03055
|
|
117 2S -0.76166 0.36297 0.20956 0.93355 0.53898
|
|
118 3S -0.47031 0.65939 0.38070 0.21735 0.12549
|
|
119 4S -0.01817 0.19772 0.11415 -0.14746 -0.08514
|
|
120 5PX 0.22853 0.13899 0.25084 0.05272 -0.28924
|
|
121 5PY 0.13194 0.25084 -0.15066 -0.28924 0.38671
|
|
122 5PZ -0.28211 0.00195 0.00112 -0.16861 -0.09735
|
|
123 6PX -0.48594 0.02054 -0.26710 0.17628 0.54478
|
|
124 6PY -0.28056 -0.26710 0.32895 0.54478 -0.45278
|
|
125 6PZ 0.02038 0.26550 0.15329 0.26398 0.15241
|
|
126 7PX 0.07070 0.36521 0.13251 -0.14774 -0.03394
|
|
127 7PY 0.04082 0.13251 0.21220 -0.03394 -0.10855
|
|
128 7PZ -0.30507 0.40347 0.23294 -0.43929 -0.25363
|
|
129 8D 0 0.06435 0.31901 0.18418 0.35563 0.20532
|
|
130 8D+1 0.15924 -0.41915 -0.21970 0.31993 0.16813
|
|
131 8D-1 0.09194 -0.21970 -0.16546 0.16813 0.12579
|
|
132 8D+2 -0.21565 0.13558 0.12710 0.23439 0.12997
|
|
133 8D-2 -0.37352 0.28366 0.13558 0.40062 0.23439
|
|
134 9D 0 -0.30249 -0.10281 -0.05936 -0.36633 -0.21150
|
|
135 9D+1 -0.11112 0.67691 0.24148 -0.46524 -0.11254
|
|
136 9D-1 -0.06415 0.24148 0.39808 -0.11254 -0.33529
|
|
137 9D+2 0.10578 0.01175 -0.28691 -0.31222 -0.00830
|
|
138 9D-2 0.18321 -0.27335 0.01175 -0.36882 -0.31222
|
|
139 10F 0 -0.13112 -0.29780 -0.17194 -0.03833 -0.02213
|
|
140 10F+1 -0.23219 0.11096 0.00534 -0.17299 -0.05278
|
|
141 10F-1 -0.13406 0.00534 0.10480 -0.05278 -0.11205
|
|
142 10F+2 0.03043 0.26890 -0.17658 -0.20142 0.14312
|
|
143 10F-2 0.05270 0.13391 0.26890 -0.08946 -0.20142
|
|
144 10F+3 0.00000 0.04322 -0.07486 0.05160 -0.08937
|
|
145 10F-3 -0.10005 -0.22010 -0.12707 -0.21584 -0.12462
|
|
106 107 108 109 110
|
|
(A1)--V (E)--V (E)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 8.34921 8.37169 8.37169 8.47023 8.61694
|
|
1 1 N 1S 0.01269 0.00000 0.00000 0.00000 0.04990
|
|
2 2S -0.22207 0.00000 0.00000 0.00000 -0.10826
|
|
3 3S -2.86250 0.00000 0.00000 0.00000 -2.65591
|
|
4 4S 2.99563 0.00000 0.00000 0.00000 12.13129
|
|
5 5S 0.54646 0.00000 0.00000 0.00000 6.34444
|
|
6 6PX 0.00000 -0.15668 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 -0.15668 0.00000 0.00000
|
|
8 6PZ -0.28024 0.00000 0.00000 0.00000 -0.30438
|
|
9 7PX 0.00000 0.29859 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.29859 0.00000 0.00000
|
|
11 7PZ 0.96248 0.00000 0.00000 0.00000 0.52123
|
|
12 8PX 0.00000 1.63627 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 1.63627 0.00000 0.00000
|
|
14 8PZ -2.80142 0.00000 0.00000 0.00000 -5.00471
|
|
15 9PX 0.00000 0.73747 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.73747 0.00000 0.00000
|
|
17 9PZ -0.20850 0.00000 0.00000 0.00000 -1.11559
|
|
18 10D 0 -0.11984 0.00000 0.00000 0.00000 -0.23962
|
|
19 10D+1 0.00000 -0.03135 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 -0.03135 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.16569 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.16569 0.00000 0.00000 0.00000
|
|
23 11D 0 -0.19557 0.00000 0.00000 0.00000 -0.17783
|
|
24 11D+1 0.00000 -0.71692 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 -0.71692 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.86037 0.00000 0.00000
|
|
27 11D-2 0.00000 0.86037 0.00000 0.00000 0.00000
|
|
28 12D 0 0.16627 0.00000 0.00000 0.00000 -0.16242
|
|
29 12D+1 0.00000 -1.14900 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 -1.14900 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.71082 0.00000 0.00000
|
|
32 12D-2 0.00000 0.71082 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.26105 0.00000 0.00000 0.00000 0.27183
|
|
34 13F+1 0.00000 0.05592 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.05592 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.15481 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.15481 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 -0.20618 0.00000
|
|
39 13F-3 0.53012 0.00000 0.00000 0.00000 -0.04739
|
|
40 14F 0 0.83638 0.00000 0.00000 0.00000 0.30697
|
|
41 14F+1 0.00000 0.37845 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.37845 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.18547 0.00000 0.00000
|
|
44 14F-2 0.00000 0.18547 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 1.27390 0.00000
|
|
46 14F-3 -1.20259 0.00000 0.00000 0.00000 -0.93001
|
|
47 15G 0 -0.18547 0.00000 0.00000 0.00000 -0.17349
|
|
48 15G+1 0.00000 0.07833 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.07833 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.10682 0.00000 0.00000
|
|
51 15G-2 0.00000 -0.10682 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.05150 0.00000
|
|
53 15G-3 0.52912 0.00000 0.00000 0.00000 0.57306
|
|
54 15G+4 0.00000 0.00000 0.17416 0.00000 0.00000
|
|
55 15G-4 0.00000 -0.17416 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.10583 0.00000 0.19138 0.00000 0.48528
|
|
57 2S -1.81040 0.00000 -0.70502 0.00000 -2.03974
|
|
58 3S 0.09885 0.00000 -0.69087 0.00000 -4.20357
|
|
59 4S 0.00616 0.00000 -0.27975 0.00000 -0.32097
|
|
60 5PX 0.00000 0.35553 0.00000 -0.67756 0.00000
|
|
61 5PY 0.02357 0.00000 -0.06174 0.00000 -0.08594
|
|
62 5PZ -0.17694 0.00000 -0.79309 0.00000 -0.06014
|
|
63 6PX 0.00000 -0.74362 0.00000 1.17518 0.00000
|
|
64 6PY 0.74949 0.00000 0.49166 0.00000 1.49309
|
|
65 6PZ 0.02775 0.00000 1.08893 0.00000 -0.35172
|
|
66 7PX 0.00000 -0.76743 0.00000 -0.23119 0.00000
|
|
67 7PY -0.30180 0.00000 0.42203 0.00000 1.88144
|
|
68 7PZ 0.45800 0.00000 -0.01904 0.00000 -0.48806
|
|
69 8D 0 0.20976 0.00000 -0.31162 0.00000 -0.09902
|
|
70 8D+1 0.00000 0.07828 0.00000 -0.35923 0.00000
|
|
71 8D-1 0.53591 0.00000 -0.14135 0.00000 -0.14071
|
|
72 8D+2 0.08474 0.00000 -0.14154 0.00000 -0.37143
|
|
73 8D-2 0.00000 -0.55895 0.00000 -0.33642 0.00000
|
|
74 9D 0 -0.08563 0.00000 0.60036 0.00000 0.28837
|
|
75 9D+1 0.00000 -0.37871 0.00000 0.58201 0.00000
|
|
76 9D-1 -0.69654 0.00000 -0.21462 0.00000 0.31095
|
|
77 9D+2 -0.16061 0.00000 0.39540 0.00000 0.94493
|
|
78 9D-2 0.00000 1.02672 0.00000 -0.07754 0.00000
|
|
79 10F 0 -0.13497 0.00000 0.06278 0.00000 -0.04717
|
|
80 10F+1 0.00000 -0.04987 0.00000 0.20224 0.00000
|
|
81 10F-1 0.06028 0.00000 -0.30891 0.00000 0.08566
|
|
82 10F+2 -0.13412 0.00000 -0.09847 0.00000 0.03341
|
|
83 10F-2 0.00000 0.33504 0.00000 -0.29778 0.00000
|
|
84 10F+3 0.00000 0.40777 0.00000 -0.05069 0.00000
|
|
85 10F-3 0.15061 0.00000 -0.27241 0.00000 -0.14013
|
|
86 3 H 1S 0.10583 0.16574 -0.09569 0.00000 0.48528
|
|
87 2S -1.81040 -0.61056 0.35251 0.00000 -2.03974
|
|
88 3S 0.09885 -0.59831 0.34543 0.00000 -4.20357
|
|
89 4S 0.00616 -0.24227 0.13988 0.00000 -0.32097
|
|
90 5PX 0.02042 0.04258 0.18068 0.33878 -0.07443
|
|
91 5PY -0.01179 0.18068 0.25121 0.58678 0.04297
|
|
92 5PZ -0.17694 -0.68684 0.39655 0.00000 -0.06014
|
|
93 6PX 0.64907 0.18284 -0.53489 -0.58759 1.29306
|
|
94 6PY -0.37474 -0.53489 -0.43480 -1.01773 -0.74655
|
|
95 6PZ 0.02775 0.94304 -0.54447 0.00000 -0.35172
|
|
96 7PX -0.26136 0.12467 -0.51505 0.11560 1.62937
|
|
97 7PY 0.15090 -0.51505 -0.47007 0.20022 -0.94072
|
|
98 7PZ 0.45800 -0.01649 0.00952 0.00000 -0.48806
|
|
99 8D 0 0.20976 -0.26987 0.15581 0.00000 -0.09902
|
|
100 8D+1 0.46412 -0.08644 0.09510 0.17962 -0.12186
|
|
101 8D-1 -0.26796 0.09510 0.02337 0.31111 0.07036
|
|
102 8D+2 -0.04237 -0.18075 -0.45460 0.29135 0.18571
|
|
103 8D-2 0.07338 -0.24589 -0.18075 0.16821 -0.32167
|
|
104 9D 0 -0.08563 0.51993 -0.30018 0.00000 0.28837
|
|
105 9D+1 -0.60322 -0.25564 -0.07106 -0.29101 0.26929
|
|
106 9D-1 0.34827 -0.07106 -0.33769 -0.50404 -0.15548
|
|
107 9D+2 0.08031 0.27337 0.86889 0.06715 -0.47246
|
|
108 9D-2 -0.13910 0.55323 0.27337 0.03877 0.81833
|
|
109 10F 0 -0.13497 0.05437 -0.03139 0.00000 -0.04717
|
|
110 10F+1 0.05220 -0.24415 0.11217 -0.10112 0.07419
|
|
111 10F-1 -0.03014 0.11217 -0.11463 -0.17515 -0.04283
|
|
112 10F+2 0.06706 0.18772 0.22666 0.25789 -0.01670
|
|
113 10F-2 -0.11615 0.00990 0.18772 0.14889 0.02893
|
|
114 10F+3 0.00000 -0.20388 -0.35314 -0.05069 0.00000
|
|
115 10F-3 0.15061 -0.23592 0.13621 0.00000 -0.14013
|
|
116 4 H 1S 0.10583 -0.16574 -0.09569 0.00000 0.48528
|
|
117 2S -1.81040 0.61056 0.35251 0.00000 -2.03974
|
|
118 3S 0.09885 0.59831 0.34543 0.00000 -4.20357
|
|
119 4S 0.00616 0.24227 0.13988 0.00000 -0.32097
|
|
120 5PX -0.02042 0.04258 -0.18068 0.33878 0.07443
|
|
121 5PY -0.01179 -0.18068 0.25121 -0.58678 0.04297
|
|
122 5PZ -0.17694 0.68684 0.39655 0.00000 -0.06014
|
|
123 6PX -0.64907 0.18284 0.53489 -0.58759 -1.29306
|
|
124 6PY -0.37474 0.53489 -0.43480 1.01773 -0.74655
|
|
125 6PZ 0.02775 -0.94304 -0.54447 0.00000 -0.35172
|
|
126 7PX 0.26136 0.12467 0.51505 0.11560 -1.62937
|
|
127 7PY 0.15090 0.51505 -0.47007 -0.20022 -0.94072
|
|
128 7PZ 0.45800 0.01649 0.00952 0.00000 -0.48806
|
|
129 8D 0 0.20976 0.26987 0.15581 0.00000 -0.09902
|
|
130 8D+1 -0.46412 -0.08644 -0.09510 0.17962 0.12186
|
|
131 8D-1 -0.26796 -0.09510 0.02337 -0.31111 0.07036
|
|
132 8D+2 -0.04237 0.18075 -0.45460 -0.29135 0.18571
|
|
133 8D-2 -0.07338 -0.24589 0.18075 0.16821 0.32167
|
|
134 9D 0 -0.08563 -0.51993 -0.30018 0.00000 0.28837
|
|
135 9D+1 0.60322 -0.25564 0.07106 -0.29101 -0.26929
|
|
136 9D-1 0.34827 0.07106 -0.33769 0.50404 -0.15548
|
|
137 9D+2 0.08031 -0.27337 0.86889 -0.06715 -0.47246
|
|
138 9D-2 0.13910 0.55323 -0.27337 0.03877 -0.81833
|
|
139 10F 0 -0.13497 -0.05437 -0.03139 0.00000 -0.04717
|
|
140 10F+1 -0.05220 -0.24415 -0.11217 -0.10112 -0.07419
|
|
141 10F-1 -0.03014 -0.11217 -0.11463 0.17515 -0.04283
|
|
142 10F+2 0.06706 -0.18772 0.22666 -0.25789 -0.01670
|
|
143 10F-2 0.11615 0.00990 -0.18772 0.14889 -0.02893
|
|
144 10F+3 0.00000 -0.20388 0.35314 -0.05069 0.00000
|
|
145 10F-3 0.15061 0.23592 0.13621 0.00000 -0.14013
|
|
111 112 113 114 115
|
|
(E)--V (E)--V (E)--V (E)--V (A2)--V
|
|
Eigenvalues -- 8.68007 8.68007 8.71990 8.71990 8.74983
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.35079 -0.12969 0.00000 0.00000
|
|
7 6PY 0.35079 0.00000 0.00000 -0.12969 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 -1.16517 0.57089 0.00000 0.00000
|
|
10 7PY -1.16517 0.00000 0.00000 0.57089 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 3.71070 2.80176 0.00000 0.00000
|
|
13 8PY 3.71070 0.00000 0.00000 2.80176 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.46371 0.18509 0.00000 0.00000
|
|
16 9PY 0.46371 0.00000 0.00000 0.18509 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.01258 -0.05908 0.00000 0.00000
|
|
20 10D-1 0.01258 0.00000 0.00000 -0.05908 0.00000
|
|
21 10D+2 -0.21825 0.00000 0.00000 -0.01266 0.00000
|
|
22 10D-2 0.00000 -0.21825 -0.01266 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.38455 0.09901 0.00000 0.00000
|
|
25 11D-1 0.38455 0.00000 0.00000 0.09901 0.00000
|
|
26 11D+2 -0.08340 0.00000 0.00000 0.17881 0.00000
|
|
27 11D-2 0.00000 -0.08340 0.17881 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 -0.39338 0.16779 0.00000 0.00000
|
|
30 12D-1 -0.39338 0.00000 0.00000 0.16779 0.00000
|
|
31 12D+2 -1.01585 0.00000 0.00000 0.47823 0.00000
|
|
32 12D-2 0.00000 -1.01585 0.47823 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.40288 -0.00340 0.00000 0.00000
|
|
35 13F-1 0.40288 0.00000 0.00000 -0.00340 0.00000
|
|
36 13F+2 -0.15951 0.00000 0.00000 0.59409 0.00000
|
|
37 13F-2 0.00000 -0.15951 0.59409 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 -0.36598
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 -1.10353 -0.73379 0.00000 0.00000
|
|
42 14F-1 -1.10353 0.00000 0.00000 -0.73379 0.00000
|
|
43 14F+2 -0.28644 0.00000 0.00000 -0.95737 0.00000
|
|
44 14F-2 0.00000 -0.28644 -0.95737 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 1.98268
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 -0.00995 0.16604 0.00000 0.00000
|
|
49 15G-1 -0.00995 0.00000 0.00000 0.16604 0.00000
|
|
50 15G+2 0.54654 0.00000 0.00000 -0.04285 0.00000
|
|
51 15G-2 0.00000 0.54654 -0.04285 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 -0.91358
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.52024 0.00000 0.00000 0.23080 0.00000
|
|
55 15G-4 0.00000 -0.52024 -0.23080 0.00000 0.00000
|
|
56 2 H 1S 0.39580 0.00000 0.00000 0.29609 0.00000
|
|
57 2S -1.82873 0.00000 0.00000 0.04825 0.00000
|
|
58 3S -0.45120 0.00000 0.00000 -2.62070 0.00000
|
|
59 4S -0.13252 0.00000 0.00000 -0.10519 0.00000
|
|
60 5PX 0.00000 0.24128 0.57764 0.00000 -0.63192
|
|
61 5PY 0.63882 0.00000 0.00000 -0.15423 0.00000
|
|
62 5PZ 0.49859 0.00000 0.00000 0.62243 0.00000
|
|
63 6PX 0.00000 -0.61092 -1.16808 0.00000 1.58388
|
|
64 6PY -0.62216 0.00000 0.00000 0.32307 0.00000
|
|
65 6PZ -1.44644 0.00000 0.00000 -1.30061 0.00000
|
|
66 7PX 0.00000 -0.28484 -0.03003 0.00000 0.49649
|
|
67 7PY -0.19283 0.00000 0.00000 1.55514 0.00000
|
|
68 7PZ -0.44167 0.00000 0.00000 -0.61459 0.00000
|
|
69 8D 0 0.06433 0.00000 0.00000 -0.26175 0.00000
|
|
70 8D+1 0.00000 -0.13927 -0.01218 0.00000 0.29224
|
|
71 8D-1 0.17176 0.00000 0.00000 -0.30941 0.00000
|
|
72 8D+2 -0.01083 0.00000 0.00000 -0.43531 0.00000
|
|
73 8D-2 0.00000 -0.31566 0.14993 0.00000 0.15906
|
|
74 9D 0 -0.94766 0.00000 0.00000 0.10179 0.00000
|
|
75 9D+1 0.00000 -0.02891 -0.38181 0.00000 0.25040
|
|
76 9D-1 0.40241 0.00000 0.00000 1.02962 0.00000
|
|
77 9D+2 -0.59623 0.00000 0.00000 0.53007 0.00000
|
|
78 9D-2 0.00000 0.73874 0.35685 0.00000 -1.23507
|
|
79 10F 0 -0.10414 0.00000 0.00000 0.15997 0.00000
|
|
80 10F+1 0.00000 0.11060 -0.04210 0.00000 -0.13137
|
|
81 10F-1 0.53113 0.00000 0.00000 0.08728 0.00000
|
|
82 10F+2 0.00224 0.00000 0.00000 0.21532 0.00000
|
|
83 10F-2 0.00000 -0.08183 0.32529 0.00000 -0.06985
|
|
84 10F+3 0.00000 0.19559 -0.01097 0.00000 -0.50008
|
|
85 10F-3 0.03288 0.00000 0.00000 0.03036 0.00000
|
|
86 3 H 1S -0.19790 0.34277 0.25642 -0.14804 0.00000
|
|
87 2S 0.91436 -1.58373 0.04179 -0.02413 0.00000
|
|
88 3S 0.22560 -0.39075 -2.26959 1.31035 0.00000
|
|
89 4S 0.06626 -0.11477 -0.09110 0.05259 0.00000
|
|
90 5PX -0.17214 0.53943 0.02874 0.31691 0.31596
|
|
91 5PY 0.34066 -0.17214 0.31691 0.39467 0.54726
|
|
92 5PZ -0.24929 0.43179 0.53904 -0.31122 0.00000
|
|
93 6PX 0.00487 -0.61935 -0.04972 -0.64568 -0.79194
|
|
94 6PY -0.61373 0.00487 -0.64568 -0.79529 -1.37168
|
|
95 6PZ 0.72322 -1.25266 -1.12636 0.65031 0.00000
|
|
96 7PX -0.03984 -0.21583 1.15885 -0.68640 -0.24824
|
|
97 7PY -0.26183 -0.03984 -0.68640 0.36626 -0.42997
|
|
98 7PZ 0.22083 -0.38249 -0.53225 0.30730 0.00000
|
|
99 8D 0 -0.03217 0.05572 -0.22669 0.13088 0.00000
|
|
100 8D+1 -0.13468 0.09401 -0.23510 0.12870 -0.14612
|
|
101 8D-1 -0.06151 -0.13468 0.12870 -0.08649 -0.25309
|
|
102 8D+2 -0.23945 -0.13199 0.25342 0.00362 -0.13775
|
|
103 8D-2 -0.13199 -0.08704 -0.28900 0.25342 -0.07953
|
|
104 9D 0 0.47383 -0.82069 0.08816 -0.05090 0.00000
|
|
105 9D+1 -0.18677 0.29458 0.67676 -0.61117 -0.12520
|
|
106 9D-1 0.07892 -0.18677 -0.61117 -0.02895 -0.21685
|
|
107 9D+2 0.40500 0.57806 -0.07501 0.40015 1.06960
|
|
108 9D-2 0.57806 -0.26248 0.48677 -0.07501 0.61754
|
|
109 10F 0 0.05207 -0.09019 0.13854 -0.07998 0.00000
|
|
110 10F+1 -0.18210 0.42600 0.05493 -0.05602 0.06569
|
|
111 10F-1 0.21573 -0.18210 -0.05602 -0.00976 0.11377
|
|
112 10F+2 -0.06081 -0.03640 0.04762 0.29780 0.06050
|
|
113 10F-2 -0.03640 -0.01878 0.24281 0.04762 0.03493
|
|
114 10F+3 -0.16938 -0.09779 0.00549 0.00950 -0.50008
|
|
115 10F-3 -0.01644 0.02848 0.02629 -0.01518 0.00000
|
|
116 4 H 1S -0.19790 -0.34277 -0.25642 -0.14804 0.00000
|
|
117 2S 0.91436 1.58373 -0.04179 -0.02413 0.00000
|
|
118 3S 0.22560 0.39075 2.26959 1.31035 0.00000
|
|
119 4S 0.06626 0.11477 0.09110 0.05259 0.00000
|
|
120 5PX 0.17214 0.53943 0.02874 -0.31691 0.31596
|
|
121 5PY 0.34066 0.17214 -0.31691 0.39467 -0.54726
|
|
122 5PZ -0.24929 -0.43179 -0.53904 -0.31122 0.00000
|
|
123 6PX -0.00487 -0.61935 -0.04972 0.64568 -0.79194
|
|
124 6PY -0.61373 -0.00487 0.64568 -0.79529 1.37168
|
|
125 6PZ 0.72322 1.25266 1.12636 0.65031 0.00000
|
|
126 7PX 0.03984 -0.21583 1.15885 0.68640 -0.24824
|
|
127 7PY -0.26183 0.03984 0.68640 0.36626 0.42997
|
|
128 7PZ 0.22083 0.38249 0.53225 0.30730 0.00000
|
|
129 8D 0 -0.03217 -0.05572 0.22669 0.13088 0.00000
|
|
130 8D+1 0.13468 0.09401 -0.23510 -0.12870 -0.14612
|
|
131 8D-1 -0.06151 0.13468 -0.12870 -0.08649 0.25309
|
|
132 8D+2 -0.23945 0.13199 -0.25342 0.00362 0.13775
|
|
133 8D-2 0.13199 -0.08704 -0.28900 -0.25342 -0.07953
|
|
134 9D 0 0.47383 0.82069 -0.08816 -0.05090 0.00000
|
|
135 9D+1 0.18677 0.29458 0.67676 0.61117 -0.12520
|
|
136 9D-1 0.07892 0.18677 0.61117 -0.02895 0.21685
|
|
137 9D+2 0.40500 -0.57806 0.07501 0.40015 -1.06960
|
|
138 9D-2 -0.57806 -0.26248 0.48677 0.07501 0.61754
|
|
139 10F 0 0.05207 0.09019 -0.13854 -0.07998 0.00000
|
|
140 10F+1 0.18210 0.42600 0.05493 0.05602 0.06569
|
|
141 10F-1 0.21573 0.18210 0.05602 -0.00976 -0.11377
|
|
142 10F+2 -0.06081 0.03640 -0.04762 0.29780 -0.06050
|
|
143 10F-2 0.03640 -0.01878 0.24281 -0.04762 0.03493
|
|
144 10F+3 0.16938 -0.09779 0.00549 -0.00950 -0.50008
|
|
145 10F-3 -0.01644 -0.02848 -0.02629 -0.01518 0.00000
|
|
116 117 118 119 120
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 8.78487 8.78487 8.85501 9.07864 9.07864
|
|
1 1 N 1S 0.00000 0.00000 -0.06635 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.21372 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.58197 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 4.76775 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 2.51668 0.00000 0.00000
|
|
6 6PX 0.64772 0.00000 0.00000 0.16281 0.00000
|
|
7 6PY 0.00000 0.64772 0.00000 0.00000 0.16281
|
|
8 6PZ 0.00000 0.00000 0.05812 0.00000 0.00000
|
|
9 7PX -1.23190 0.00000 0.00000 -0.99443 0.00000
|
|
10 7PY 0.00000 -1.23190 0.00000 0.00000 -0.99443
|
|
11 7PZ 0.00000 0.00000 -0.67609 0.00000 0.00000
|
|
12 8PX 4.75356 0.00000 0.00000 -0.30021 0.00000
|
|
13 8PY 0.00000 4.75356 0.00000 0.00000 -0.30021
|
|
14 8PZ 0.00000 0.00000 0.92511 0.00000 0.00000
|
|
15 9PX 1.33540 0.00000 0.00000 -0.09400 0.00000
|
|
16 9PY 0.00000 1.33540 0.00000 0.00000 -0.09400
|
|
17 9PZ 0.00000 0.00000 -0.32619 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.03663 0.00000 0.00000
|
|
19 10D+1 -0.16546 0.00000 0.00000 -0.47674 0.00000
|
|
20 10D-1 0.00000 -0.16546 0.00000 0.00000 -0.47674
|
|
21 10D+2 0.00000 0.14641 0.00000 0.00000 0.16950
|
|
22 10D-2 0.14641 0.00000 0.00000 0.16950 0.00000
|
|
23 11D 0 0.00000 0.00000 -1.20604 0.00000 0.00000
|
|
24 11D+1 -0.62227 0.00000 0.00000 0.57424 0.00000
|
|
25 11D-1 0.00000 -0.62227 0.00000 0.00000 0.57424
|
|
26 11D+2 0.00000 -0.58757 0.00000 0.00000 1.15536
|
|
27 11D-2 -0.58757 0.00000 0.00000 1.15536 0.00000
|
|
28 12D 0 0.00000 0.00000 -1.36288 0.00000 0.00000
|
|
29 12D+1 -1.77177 0.00000 0.00000 -0.64913 0.00000
|
|
30 12D-1 0.00000 -1.77177 0.00000 0.00000 -0.64913
|
|
31 12D+2 0.00000 -1.47283 0.00000 0.00000 1.18681
|
|
32 12D-2 -1.47283 0.00000 0.00000 1.18681 0.00000
|
|
33 13F 0 0.00000 0.00000 0.19896 0.00000 0.00000
|
|
34 13F+1 -0.15696 0.00000 0.00000 -0.21589 0.00000
|
|
35 13F-1 0.00000 -0.15696 0.00000 0.00000 -0.21589
|
|
36 13F+2 0.00000 0.03137 0.00000 0.00000 0.06757
|
|
37 13F-2 0.03137 0.00000 0.00000 0.06757 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.17548 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.03532 0.00000 0.00000
|
|
41 14F+1 0.19647 0.00000 0.00000 0.45581 0.00000
|
|
42 14F-1 0.00000 0.19647 0.00000 0.00000 0.45581
|
|
43 14F+2 0.00000 0.61806 0.00000 0.00000 -0.95785
|
|
44 14F-2 0.61806 0.00000 0.00000 -0.95785 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -1.26923 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.12301 0.00000 0.00000
|
|
48 15G+1 0.53022 0.00000 0.00000 -0.33099 0.00000
|
|
49 15G-1 0.00000 0.53022 0.00000 0.00000 -0.33099
|
|
50 15G+2 0.00000 -0.06477 0.00000 0.00000 0.20157
|
|
51 15G-2 -0.06477 0.00000 0.00000 0.20157 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.53112 0.00000 0.00000
|
|
54 15G+4 0.00000 0.14747 0.00000 0.00000 0.05043
|
|
55 15G-4 -0.14747 0.00000 0.00000 -0.05043 0.00000
|
|
56 2 H 1S 0.00000 0.69023 0.01943 0.00000 -0.16029
|
|
57 2S 0.00000 -2.94695 -0.85442 0.00000 0.74030
|
|
58 3S 0.00000 -3.14018 -1.85147 0.00000 2.27120
|
|
59 4S 0.00000 -0.30215 -0.09480 0.00000 0.06285
|
|
60 5PX 0.01773 0.00000 0.00000 0.82516 0.00000
|
|
61 5PY 0.00000 -0.18438 0.17086 0.00000 0.31223
|
|
62 5PZ 0.00000 -0.35089 0.72479 0.00000 -0.21646
|
|
63 6PX -0.09457 0.00000 0.00000 -1.52912 0.00000
|
|
64 6PY 0.00000 1.43533 0.40757 0.00000 -1.14044
|
|
65 6PZ 0.00000 0.07076 -1.59466 0.00000 0.71801
|
|
66 7PX -0.14723 0.00000 0.00000 -0.58191 0.00000
|
|
67 7PY 0.00000 0.90424 0.59306 0.00000 -1.22865
|
|
68 7PZ 0.00000 -0.51704 -0.63324 0.00000 0.43255
|
|
69 8D 0 0.00000 0.35735 -0.08989 0.00000 0.17027
|
|
70 8D+1 -0.50696 0.00000 0.00000 0.04770 0.00000
|
|
71 8D-1 0.00000 0.11267 0.00869 0.00000 -0.24609
|
|
72 8D+2 0.00000 -0.00169 0.26333 0.00000 0.29870
|
|
73 8D-2 0.10762 0.00000 0.00000 0.18930 0.00000
|
|
74 9D 0 0.00000 0.01619 -0.27000 0.00000 -0.50072
|
|
75 9D+1 0.39585 0.00000 0.00000 -0.08202 0.00000
|
|
76 9D-1 0.00000 -0.02188 0.91759 0.00000 -0.40322
|
|
77 9D+2 0.00000 0.19175 0.15178 0.00000 -0.88578
|
|
78 9D-2 0.06154 0.00000 0.00000 0.85871 0.00000
|
|
79 10F 0 0.00000 0.12277 0.17326 0.00000 -0.24951
|
|
80 10F+1 0.06075 0.00000 0.00000 0.10746 0.00000
|
|
81 10F-1 0.00000 -0.21390 0.21638 0.00000 0.20509
|
|
82 10F+2 0.00000 0.00212 0.45229 0.00000 -0.27985
|
|
83 10F-2 -0.03446 0.00000 0.00000 0.03781 0.00000
|
|
84 10F+3 -0.07424 0.00000 0.00000 0.52297 0.00000
|
|
85 10F-3 0.00000 -0.02076 -0.22490 0.00000 0.15586
|
|
86 3 H 1S 0.59775 -0.34511 0.01943 -0.13882 0.08015
|
|
87 2S -2.55213 1.47347 -0.85442 0.64112 -0.37015
|
|
88 3S -2.71948 1.57009 -1.85147 1.96691 -1.13560
|
|
89 4S -0.26167 0.15107 -0.09480 0.05443 -0.03143
|
|
90 5PX -0.13385 0.08752 0.14797 0.44046 0.22210
|
|
91 5PY 0.08752 -0.03279 -0.08543 0.22210 0.69693
|
|
92 5PZ -0.30388 0.17544 0.72479 -0.18746 0.10823
|
|
93 6PX 1.05286 -0.66247 0.35297 -1.23761 -0.16830
|
|
94 6PY -0.66247 0.28791 -0.20379 -0.16830 -1.43195
|
|
95 6PZ 0.06128 -0.03538 -1.59466 0.62181 -0.35900
|
|
96 7PX 0.64137 -0.45530 0.51361 -1.06696 0.28005
|
|
97 7PY -0.45530 0.11564 -0.29653 0.28005 -0.74359
|
|
98 7PZ -0.44777 0.25852 -0.63324 0.37460 -0.21628
|
|
99 8D 0 0.30948 -0.17868 -0.08989 0.14745 -0.08513
|
|
100 8D+1 -0.04224 -0.26831 0.00753 -0.17264 0.12721
|
|
101 8D-1 -0.26831 -0.35206 -0.00434 0.12721 -0.02575
|
|
102 8D+2 0.04734 0.08029 -0.13167 -0.04737 0.21665
|
|
103 8D-2 0.02564 0.04734 0.22805 0.27135 -0.04737
|
|
104 9D 0 0.01402 -0.00809 -0.27000 -0.43363 0.25036
|
|
105 9D+1 0.08255 0.18088 0.79465 -0.32292 0.13908
|
|
106 9D-1 0.18088 0.29142 -0.45879 0.13908 -0.16232
|
|
107 9D+2 -0.05638 0.09410 -0.07589 0.75539 0.42259
|
|
108 9D-2 0.15920 -0.05638 0.13145 -0.44966 0.75539
|
|
109 10F 0 0.10633 -0.06139 0.17326 -0.21608 0.12475
|
|
110 10F+1 -0.14524 0.11893 0.18739 0.18068 -0.04228
|
|
111 10F-1 0.11893 -0.00791 -0.10819 -0.04228 0.13187
|
|
112 10F+2 -0.01584 -0.02532 -0.22615 0.13755 -0.04161
|
|
113 10F-2 -0.00702 -0.01584 0.39170 -0.20044 0.13755
|
|
114 10F+3 0.03712 0.06429 0.00000 -0.26149 -0.45291
|
|
115 10F-3 -0.01798 0.01038 -0.22490 0.13498 -0.07793
|
|
116 4 H 1S -0.59775 -0.34511 0.01943 0.13882 0.08015
|
|
117 2S 2.55213 1.47347 -0.85442 -0.64112 -0.37015
|
|
118 3S 2.71948 1.57009 -1.85147 -1.96691 -1.13560
|
|
119 4S 0.26167 0.15107 -0.09480 -0.05443 -0.03143
|
|
120 5PX -0.13385 -0.08752 -0.14797 0.44046 -0.22210
|
|
121 5PY -0.08752 -0.03279 -0.08543 -0.22210 0.69693
|
|
122 5PZ 0.30388 0.17544 0.72479 0.18746 0.10823
|
|
123 6PX 1.05286 0.66247 -0.35297 -1.23761 0.16830
|
|
124 6PY 0.66247 0.28791 -0.20379 0.16830 -1.43195
|
|
125 6PZ -0.06128 -0.03538 -1.59466 -0.62181 -0.35900
|
|
126 7PX 0.64137 0.45530 -0.51361 -1.06696 -0.28005
|
|
127 7PY 0.45530 0.11564 -0.29653 -0.28005 -0.74359
|
|
128 7PZ 0.44777 0.25852 -0.63324 -0.37460 -0.21628
|
|
129 8D 0 -0.30948 -0.17868 -0.08989 -0.14745 -0.08513
|
|
130 8D+1 -0.04224 0.26831 -0.00753 -0.17264 -0.12721
|
|
131 8D-1 0.26831 -0.35206 -0.00434 -0.12721 -0.02575
|
|
132 8D+2 -0.04734 0.08029 -0.13167 0.04737 0.21665
|
|
133 8D-2 0.02564 -0.04734 -0.22805 0.27135 0.04737
|
|
134 9D 0 -0.01402 -0.00809 -0.27000 0.43363 0.25036
|
|
135 9D+1 0.08255 -0.18088 -0.79465 -0.32292 -0.13908
|
|
136 9D-1 -0.18088 0.29142 -0.45879 -0.13908 -0.16232
|
|
137 9D+2 0.05638 0.09410 -0.07589 -0.75539 0.42259
|
|
138 9D-2 0.15920 0.05638 -0.13145 -0.44966 -0.75539
|
|
139 10F 0 -0.10633 -0.06139 0.17326 0.21608 0.12475
|
|
140 10F+1 -0.14524 -0.11893 -0.18739 0.18068 0.04228
|
|
141 10F-1 -0.11893 -0.00791 -0.10819 0.04228 0.13187
|
|
142 10F+2 0.01584 -0.02532 -0.22615 -0.13755 -0.04161
|
|
143 10F-2 -0.00702 0.01584 -0.39170 -0.20044 -0.13755
|
|
144 10F+3 0.03712 -0.06429 0.00000 -0.26149 0.45291
|
|
145 10F-3 0.01798 0.01038 -0.22490 -0.13498 -0.07793
|
|
121 122 123 124 125
|
|
(A1)--V (A1)--V (E)--V (E)--V (E)--V
|
|
Eigenvalues -- 9.21556 9.46052 9.53700 9.53700 9.93579
|
|
1 1 N 1S 0.00166 0.03193 0.00000 0.00000 0.00000
|
|
2 2S -0.00583 -0.09625 0.00000 0.00000 0.00000
|
|
3 3S -0.84782 -1.34439 0.00000 0.00000 0.00000
|
|
4 4S 3.81346 2.51740 0.00000 0.00000 0.00000
|
|
5 5S 1.01431 0.72398 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.00000 0.00000 -0.28567 0.19789
|
|
7 6PY 0.00000 0.00000 -0.28567 0.00000 0.00000
|
|
8 6PZ 0.57833 -0.12472 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.36233 -0.43389
|
|
10 7PY 0.00000 0.00000 0.36233 0.00000 0.00000
|
|
11 7PZ -0.97677 0.53473 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 -1.00341 -0.33925
|
|
13 8PY 0.00000 0.00000 -1.00341 0.00000 0.00000
|
|
14 8PZ -1.44577 -0.87373 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 -0.36656 0.03286
|
|
16 9PY 0.00000 0.00000 -0.36656 0.00000 0.00000
|
|
17 9PZ -0.25700 0.04987 0.00000 0.00000 0.00000
|
|
18 10D 0 -0.12152 0.03025 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 -0.12863 0.21346
|
|
20 10D-1 0.00000 0.00000 -0.12863 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.09542 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 -0.09542 -0.38960
|
|
23 11D 0 0.29084 -0.37129 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.31906 0.17804
|
|
25 11D-1 0.00000 0.00000 0.31906 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.55867 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.55867 0.36547
|
|
28 12D 0 -0.12570 -0.59257 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.53928 -0.49941
|
|
30 12D-1 0.00000 0.00000 0.53928 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.18880 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.18880 0.08014
|
|
33 13F 0 -0.59986 -0.87309 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.15217 -0.86374
|
|
35 13F-1 0.00000 0.00000 0.15217 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 -0.28269 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.28269 -0.06059
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.03930 -0.44177 0.00000 0.00000 0.00000
|
|
40 14F 0 0.39225 1.14383 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.64104 0.75866
|
|
42 14F-1 0.00000 0.00000 -0.64104 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00003 0.32938
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 -0.89845 0.27667 0.00000 0.00000 0.00000
|
|
47 15G 0 0.32747 -0.57524 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.71750 -0.15005
|
|
49 15G-1 0.00000 0.00000 0.71750 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.04358 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.04358 -0.59480
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.50576 0.08492 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 -0.57695 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.57695 0.09721
|
|
56 2 H 1S 0.05727 0.15591 -0.29980 0.00000 0.00000
|
|
57 2S -1.03896 -0.85343 0.51785 0.00000 0.00000
|
|
58 3S -0.79494 -0.39979 1.61262 0.00000 0.00000
|
|
59 4S -0.03120 -0.02368 0.04950 0.00000 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.29779 0.13670
|
|
61 5PY -0.08452 0.07077 0.44949 0.00000 0.00000
|
|
62 5PZ -0.21178 0.16582 0.17183 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 -0.28151 -0.05085
|
|
64 6PY 0.68981 0.35280 -0.95645 0.00000 0.00000
|
|
65 6PZ -0.06130 -0.15249 -0.29364 0.00000 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 -0.05707 -0.23022
|
|
67 7PY 0.32626 0.01860 -0.70234 0.00000 0.00000
|
|
68 7PZ -0.01070 -0.17529 0.09150 0.00000 0.00000
|
|
69 8D 0 -0.32223 0.12659 0.40249 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.13807 -0.16824
|
|
71 8D-1 0.09291 -0.22827 0.10743 0.00000 0.00000
|
|
72 8D+2 0.03230 0.14601 -0.19895 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 -0.16219 -0.40492
|
|
74 9D 0 0.26853 0.10004 -0.37310 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 -0.24561 0.09970
|
|
76 9D-1 -0.11118 0.27024 0.13717 0.00000 0.00000
|
|
77 9D+2 0.35163 -0.32019 -0.41608 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.31090 0.32407
|
|
79 10F 0 -0.13250 0.01799 0.36826 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.17651 -0.13647
|
|
81 10F-1 -0.08462 0.08382 0.01254 0.00000 0.00000
|
|
82 10F+2 -0.09131 0.10060 0.04181 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.25239 0.06596
|
|
84 10F+3 0.00000 0.00000 0.00000 0.18365 -0.06386
|
|
85 10F-3 -0.35774 0.27955 0.32261 0.00000 0.00000
|
|
86 3 H 1S 0.05727 0.15591 0.14990 -0.25964 -0.04164
|
|
87 2S -1.03896 -0.85343 -0.25892 0.44847 -0.14072
|
|
88 3S -0.79494 -0.39979 -0.80631 1.39657 0.89278
|
|
89 4S -0.03120 -0.02368 -0.02475 0.04287 0.00649
|
|
90 5PX -0.07320 0.06129 -0.06569 0.41156 0.23598
|
|
91 5PY 0.04226 -0.03539 0.33572 -0.06569 -0.05732
|
|
92 5PZ -0.21178 0.16582 -0.08592 0.14881 0.10800
|
|
93 6PX 0.59739 0.30553 0.29226 -0.78772 -0.23987
|
|
94 6PY -0.34491 -0.17640 -0.45024 0.29226 0.10913
|
|
95 6PZ -0.06130 -0.15249 0.14682 -0.25430 0.36713
|
|
96 7PX 0.28255 0.01611 0.27941 -0.54102 -0.50032
|
|
97 7PY -0.16313 -0.00930 -0.21839 0.27941 0.15594
|
|
98 7PZ -0.01070 -0.17529 -0.04575 0.07925 0.23307
|
|
99 8D 0 -0.32223 0.12659 -0.20125 0.34857 0.15057
|
|
100 8D+1 0.08046 -0.19769 0.01327 0.11509 -0.14409
|
|
101 8D-1 -0.04645 0.11414 0.13041 0.01327 -0.01394
|
|
102 8D+2 -0.01615 -0.07301 -0.17138 0.01591 -0.24235
|
|
103 8D-2 0.02797 0.12645 0.01591 -0.18976 0.01484
|
|
104 9D 0 0.26853 0.10004 0.18655 -0.32311 -0.20453
|
|
105 9D+1 -0.09628 0.23404 -0.16575 0.04148 -0.11628
|
|
106 9D-1 0.05559 -0.13512 -0.14991 -0.16575 0.12469
|
|
107 9D+2 -0.17581 0.16009 0.12916 0.31479 0.26182
|
|
108 9D-2 0.30452 -0.27729 0.31479 -0.23433 -0.12942
|
|
109 10F 0 -0.13250 0.01799 -0.18413 0.31892 0.02929
|
|
110 10F+1 -0.07329 0.07259 0.07100 0.05353 0.23148
|
|
111 10F-1 0.04231 -0.04191 0.13552 0.07100 -0.21243
|
|
112 10F+2 0.04566 -0.05030 0.19974 0.09118 0.00000
|
|
113 10F-2 -0.07908 0.08712 0.09118 0.09446 0.06596
|
|
114 10F+3 0.00000 0.00000 -0.15905 -0.09183 0.03193
|
|
115 10F-3 -0.35774 0.27955 -0.16130 0.27939 0.05740
|
|
116 4 H 1S 0.05727 0.15591 0.14990 0.25964 0.04164
|
|
117 2S -1.03896 -0.85343 -0.25892 -0.44847 0.14072
|
|
118 3S -0.79494 -0.39979 -0.80631 -1.39657 -0.89278
|
|
119 4S -0.03120 -0.02368 -0.02475 -0.04287 -0.00649
|
|
120 5PX 0.07320 -0.06129 0.06569 0.41156 0.23598
|
|
121 5PY 0.04226 -0.03539 0.33572 0.06569 0.05732
|
|
122 5PZ -0.21178 0.16582 -0.08592 -0.14881 -0.10800
|
|
123 6PX -0.59739 -0.30553 -0.29226 -0.78772 -0.23987
|
|
124 6PY -0.34491 -0.17640 -0.45024 -0.29226 -0.10913
|
|
125 6PZ -0.06130 -0.15249 0.14682 0.25430 -0.36713
|
|
126 7PX -0.28255 -0.01611 -0.27941 -0.54102 -0.50032
|
|
127 7PY -0.16313 -0.00930 -0.21839 -0.27941 -0.15594
|
|
128 7PZ -0.01070 -0.17529 -0.04575 -0.07925 -0.23307
|
|
129 8D 0 -0.32223 0.12659 -0.20125 -0.34857 -0.15057
|
|
130 8D+1 -0.08046 0.19769 -0.01327 0.11509 -0.14409
|
|
131 8D-1 -0.04645 0.11414 0.13041 -0.01327 0.01394
|
|
132 8D+2 -0.01615 -0.07301 -0.17138 -0.01591 0.24235
|
|
133 8D-2 -0.02797 -0.12645 -0.01591 -0.18976 0.01484
|
|
134 9D 0 0.26853 0.10004 0.18655 0.32311 0.20453
|
|
135 9D+1 0.09628 -0.23404 0.16575 0.04148 -0.11628
|
|
136 9D-1 0.05559 -0.13512 -0.14991 0.16575 -0.12469
|
|
137 9D+2 -0.17581 0.16009 0.12916 -0.31479 -0.26182
|
|
138 9D-2 -0.30452 0.27729 -0.31479 -0.23433 -0.12942
|
|
139 10F 0 -0.13250 0.01799 -0.18413 -0.31892 -0.02929
|
|
140 10F+1 0.07329 -0.07259 -0.07100 0.05353 0.23148
|
|
141 10F-1 0.04231 -0.04191 0.13552 -0.07100 0.21243
|
|
142 10F+2 0.04566 -0.05030 0.19974 -0.09118 0.00000
|
|
143 10F-2 0.07908 -0.08712 -0.09118 0.09446 0.06596
|
|
144 10F+3 0.00000 0.00000 0.15905 -0.09183 0.03193
|
|
145 10F-3 -0.35774 0.27955 -0.16130 -0.27939 -0.05740
|
|
126 127 128 129 130
|
|
(E)--V (E)--V (E)--V (A2)--V (A1)--V
|
|
Eigenvalues -- 9.93579 10.21686 10.21686 10.26504 10.36449
|
|
1 1 N 1S 0.00000 0.00000 0.00000 0.00000 0.07621
|
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.11809
|
|
3 3S 0.00000 0.00000 0.00000 0.00000 -2.45896
|
|
4 4S 0.00000 0.00000 0.00000 0.00000 7.33547
|
|
5 5S 0.00000 0.00000 0.00000 0.00000 2.54408
|
|
6 6PX 0.00000 0.36592 0.00000 0.00000 0.00000
|
|
7 6PY 0.19789 0.00000 0.36592 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.39011
|
|
9 7PX 0.00000 -1.03476 0.00000 0.00000 0.00000
|
|
10 7PY -0.43389 0.00000 -1.03476 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.44177
|
|
12 8PX 0.00000 -1.52876 0.00000 0.00000 0.00000
|
|
13 8PY -0.33925 0.00000 -1.52876 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -2.21986
|
|
15 9PX 0.00000 -0.34485 0.00000 0.00000 0.00000
|
|
16 9PY 0.03286 0.00000 -0.34485 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.37214
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.96671
|
|
19 10D+1 0.00000 0.30102 0.00000 0.00000 0.00000
|
|
20 10D-1 0.21346 0.00000 0.30102 0.00000 0.00000
|
|
21 10D+2 -0.38960 0.00000 -0.54490 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.54490 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.92689
|
|
24 11D+1 0.00000 -0.01168 0.00000 0.00000 0.00000
|
|
25 11D-1 0.17804 0.00000 -0.01168 0.00000 0.00000
|
|
26 11D+2 0.36547 0.00000 0.90192 0.00000 0.00000
|
|
27 11D-2 0.00000 0.90192 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 -0.51846
|
|
29 12D+1 0.00000 -0.14923 0.00000 0.00000 0.00000
|
|
30 12D-1 -0.49941 0.00000 -0.14923 0.00000 0.00000
|
|
31 12D+2 0.08014 0.00000 1.30109 0.00000 0.00000
|
|
32 12D-2 0.00000 1.30109 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 -0.11194
|
|
34 13F+1 0.00000 -0.21273 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.86374 0.00000 -0.21273 0.00000 0.00000
|
|
36 13F+2 -0.06059 0.00000 0.69394 0.00000 0.00000
|
|
37 13F-2 0.00000 0.69394 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.91827 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.70050
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.77205
|
|
41 14F+1 0.00000 0.37603 0.00000 0.00000 0.00000
|
|
42 14F-1 0.75866 0.00000 0.37603 0.00000 0.00000
|
|
43 14F+2 0.32938 0.00000 -1.07833 0.00000 0.00000
|
|
44 14F-2 0.00000 -1.07833 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 -0.91775 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 -0.95476
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 -0.19671
|
|
48 15G+1 0.00000 0.20882 0.00000 0.00000 0.00000
|
|
49 15G-1 -0.15005 0.00000 0.20882 0.00000 0.00000
|
|
50 15G+2 -0.59480 0.00000 0.59378 0.00000 0.00000
|
|
51 15G-2 0.00000 0.59378 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.65456 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.18531
|
|
54 15G+4 -0.09721 0.00000 -0.20812 0.00000 0.00000
|
|
55 15G-4 0.00000 0.20812 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.04808 0.00000 -0.29337 0.00000 0.25964
|
|
57 2S -0.16249 0.00000 1.33773 0.00000 -1.69311
|
|
58 3S 1.03089 0.00000 1.95008 0.00000 -1.82256
|
|
59 4S 0.00749 0.00000 0.08501 0.00000 -0.08612
|
|
60 5PX 0.00000 0.17232 0.00000 -0.35594 0.00000
|
|
61 5PY 0.26907 0.00000 0.16343 0.00000 -0.15612
|
|
62 5PZ 0.12471 0.00000 -0.46348 0.00000 0.06421
|
|
63 6PX 0.00000 -0.61312 0.00000 -0.03008 0.00000
|
|
64 6PY -0.30288 0.00000 -0.94184 0.00000 1.07464
|
|
65 6PZ 0.42393 0.00000 0.83576 0.00000 -0.43642
|
|
66 7PX 0.00000 -0.34479 0.00000 0.19163 0.00000
|
|
67 7PY -0.59035 0.00000 -0.73982 0.00000 0.60494
|
|
68 7PZ 0.26912 0.00000 0.57151 0.00000 -0.29016
|
|
69 8D 0 0.17387 0.00000 -0.11832 0.00000 0.10780
|
|
70 8D+1 0.00000 0.26154 0.00000 0.04240 0.00000
|
|
71 8D-1 -0.13604 0.00000 0.31261 0.00000 -0.21639
|
|
72 8D+2 0.15477 0.00000 -0.06385 0.00000 -0.06688
|
|
73 8D-2 0.00000 0.02660 0.00000 0.43887 0.00000
|
|
74 9D 0 -0.23617 0.00000 0.16268 0.00000 0.09651
|
|
75 9D+1 0.00000 0.02742 0.00000 -0.09119 0.00000
|
|
76 9D-1 -0.18827 0.00000 -0.68071 0.00000 0.25948
|
|
77 9D+2 -0.28058 0.00000 -0.41378 0.00000 0.21058
|
|
78 9D-2 0.00000 0.32511 0.00000 -0.48047 0.00000
|
|
79 10F 0 0.03382 0.00000 -0.02580 0.00000 -0.03255
|
|
80 10F+1 0.00000 0.19542 0.00000 -0.04886 0.00000
|
|
81 10F-1 0.35412 0.00000 -0.16179 0.00000 -0.20728
|
|
82 10F+2 0.06596 0.00000 -0.13038 0.00000 -0.09149
|
|
83 10F-2 0.00000 -0.31839 0.00000 -0.16678 0.00000
|
|
84 10F+3 0.00000 -0.06337 0.00000 -0.32506 0.00000
|
|
85 10F-3 0.06628 0.00000 0.25221 0.00000 0.11296
|
|
86 3 H 1S 0.02404 -0.25406 0.14668 0.00000 0.25964
|
|
87 2S 0.08125 1.15851 -0.66886 0.00000 -1.69311
|
|
88 3S -0.51545 1.68881 -0.97504 0.00000 -1.82256
|
|
89 4S -0.00374 0.07362 -0.04251 0.00000 -0.08612
|
|
90 5PX -0.05732 0.16565 0.00385 0.17797 -0.13520
|
|
91 5PY 0.16979 0.00385 0.17009 0.30825 0.07806
|
|
92 5PZ -0.06235 -0.40138 0.23174 0.00000 0.06421
|
|
93 6PX 0.10913 -0.85966 0.14234 0.01504 0.93067
|
|
94 6PY -0.11386 0.14234 -0.69530 0.02605 -0.53732
|
|
95 6PZ -0.21196 0.72379 -0.41788 0.00000 -0.43642
|
|
96 7PX 0.15594 -0.64106 0.17105 -0.09581 0.52389
|
|
97 7PY -0.32025 0.17105 -0.44355 -0.16595 -0.30247
|
|
98 7PZ -0.13456 0.49494 -0.28575 0.00000 -0.29016
|
|
99 8D 0 -0.08693 -0.10247 0.05916 0.00000 0.10780
|
|
100 8D+1 -0.01394 0.29985 -0.02211 -0.02120 -0.18740
|
|
101 8D-1 -0.16019 -0.02211 0.27431 -0.03672 0.10820
|
|
102 8D+2 -0.26500 0.03917 0.00399 -0.38007 0.03344
|
|
103 8D-2 -0.24235 -0.04123 0.03917 -0.21944 -0.05792
|
|
104 9D 0 0.11809 0.14089 -0.08134 0.00000 0.09651
|
|
105 9D+1 0.12469 -0.50368 0.30663 0.04559 0.22471
|
|
106 9D-1 0.02770 0.30663 -0.14961 0.07897 -0.12974
|
|
107 9D+2 0.17291 0.31995 0.14039 0.41610 -0.10529
|
|
108 9D-2 0.26182 -0.22906 0.31995 0.24023 0.18236
|
|
109 10F 0 -0.01691 -0.02235 0.01290 0.00000 -0.03255
|
|
110 10F+1 -0.21243 -0.07249 0.15468 0.02443 -0.17951
|
|
111 10F-1 -0.01382 0.15468 0.10612 0.04231 0.10364
|
|
112 10F+2 0.06596 -0.08141 -0.27138 0.14444 0.04574
|
|
113 10F-2 0.00000 -0.17738 -0.08141 0.08339 -0.07923
|
|
114 10F+3 0.05531 0.03168 0.05488 -0.32506 0.00000
|
|
115 10F-3 -0.03314 0.21842 -0.12611 0.00000 0.11296
|
|
116 4 H 1S 0.02404 0.25406 0.14668 0.00000 0.25964
|
|
117 2S 0.08125 -1.15851 -0.66886 0.00000 -1.69311
|
|
118 3S -0.51545 -1.68881 -0.97504 0.00000 -1.82256
|
|
119 4S -0.00374 -0.07362 -0.04251 0.00000 -0.08612
|
|
120 5PX 0.05732 0.16565 -0.00385 0.17797 0.13520
|
|
121 5PY 0.16979 -0.00385 0.17009 -0.30825 0.07806
|
|
122 5PZ -0.06235 0.40138 0.23174 0.00000 0.06421
|
|
123 6PX -0.10913 -0.85966 -0.14234 0.01504 -0.93067
|
|
124 6PY -0.11386 -0.14234 -0.69530 -0.02605 -0.53732
|
|
125 6PZ -0.21196 -0.72379 -0.41788 0.00000 -0.43642
|
|
126 7PX -0.15594 -0.64106 -0.17105 -0.09581 -0.52389
|
|
127 7PY -0.32025 -0.17105 -0.44355 0.16595 -0.30247
|
|
128 7PZ -0.13456 -0.49494 -0.28575 0.00000 -0.29016
|
|
129 8D 0 -0.08693 0.10247 0.05916 0.00000 0.10780
|
|
130 8D+1 0.01394 0.29985 0.02211 -0.02120 0.18740
|
|
131 8D-1 -0.16019 0.02211 0.27431 0.03672 0.10820
|
|
132 8D+2 -0.26500 -0.03917 0.00399 0.38007 0.03344
|
|
133 8D-2 0.24235 -0.04123 -0.03917 -0.21944 0.05792
|
|
134 9D 0 0.11809 -0.14089 -0.08134 0.00000 0.09651
|
|
135 9D+1 -0.12469 -0.50368 -0.30663 0.04559 -0.22471
|
|
136 9D-1 0.02770 -0.30663 -0.14961 -0.07897 -0.12974
|
|
137 9D+2 0.17291 -0.31995 0.14039 -0.41610 -0.10529
|
|
138 9D-2 -0.26182 -0.22906 -0.31995 0.24023 -0.18236
|
|
139 10F 0 -0.01691 0.02235 0.01290 0.00000 -0.03255
|
|
140 10F+1 0.21243 -0.07249 -0.15468 0.02443 0.17951
|
|
141 10F-1 -0.01382 -0.15468 0.10612 -0.04231 0.10364
|
|
142 10F+2 0.06596 0.08141 -0.27138 -0.14444 0.04574
|
|
143 10F-2 0.00000 -0.17738 0.08141 0.08339 0.07923
|
|
144 10F+3 -0.05531 0.03168 -0.05488 -0.32506 0.00000
|
|
145 10F-3 -0.03314 -0.21842 -0.12611 0.00000 0.11296
|
|
131 132 133 134 135
|
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
|
Eigenvalues -- 10.63522 10.63522 11.47014 11.88840 11.88840
|
|
1 1 N 1S 0.00000 0.00000 -0.08676 0.00000 0.00000
|
|
2 2S 0.00000 0.00000 0.18119 0.00000 0.00000
|
|
3 3S 0.00000 0.00000 0.86315 0.00000 0.00000
|
|
4 4S 0.00000 0.00000 5.81346 0.00000 0.00000
|
|
5 5S 0.00000 0.00000 2.92925 0.00000 0.00000
|
|
6 6PX 0.00000 0.11181 0.00000 0.00000 -0.41784
|
|
7 6PY 0.11181 0.00000 0.00000 -0.41784 0.00000
|
|
8 6PZ 0.00000 0.00000 -0.17736 0.00000 0.00000
|
|
9 7PX 0.00000 -0.04817 0.00000 0.00000 -0.21267
|
|
10 7PY -0.04817 0.00000 0.00000 -0.21267 0.00000
|
|
11 7PZ 0.00000 0.00000 -0.41385 0.00000 0.00000
|
|
12 8PX 0.00000 3.39895 0.00000 0.00000 4.14561
|
|
13 8PY 3.39895 0.00000 0.00000 4.14561 0.00000
|
|
14 8PZ 0.00000 0.00000 -0.57636 0.00000 0.00000
|
|
15 9PX 0.00000 0.71923 0.00000 0.00000 0.50444
|
|
16 9PY 0.71923 0.00000 0.00000 0.50444 0.00000
|
|
17 9PZ 0.00000 0.00000 -0.62830 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.05954 0.00000 0.00000
|
|
19 10D+1 0.00000 0.57523 0.00000 0.00000 0.70795
|
|
20 10D-1 0.57523 0.00000 0.00000 0.70795 0.00000
|
|
21 10D+2 0.17658 0.00000 0.00000 -0.26332 0.00000
|
|
22 10D-2 0.00000 0.17658 0.00000 0.00000 -0.26332
|
|
23 11D 0 0.00000 0.00000 -0.89332 0.00000 0.00000
|
|
24 11D+1 0.00000 -0.93928 0.00000 0.00000 -1.14933
|
|
25 11D-1 -0.93928 0.00000 0.00000 -1.14933 0.00000
|
|
26 11D+2 -0.41259 0.00000 0.00000 1.41142 0.00000
|
|
27 11D-2 0.00000 -0.41259 0.00000 0.00000 1.41142
|
|
28 12D 0 0.00000 0.00000 -0.35854 0.00000 0.00000
|
|
29 12D+1 0.00000 -1.08768 0.00000 0.00000 -1.04541
|
|
30 12D-1 -1.08768 0.00000 0.00000 -1.04541 0.00000
|
|
31 12D+2 -0.25411 0.00000 0.00000 0.01010 0.00000
|
|
32 12D-2 0.00000 -0.25411 0.00000 0.00000 0.01010
|
|
33 13F 0 0.00000 0.00000 -0.08842 0.00000 0.00000
|
|
34 13F+1 0.00000 -0.27712 0.00000 0.00000 -0.30939
|
|
35 13F-1 -0.27712 0.00000 0.00000 -0.30939 0.00000
|
|
36 13F+2 -0.32590 0.00000 0.00000 -0.54410 0.00000
|
|
37 13F-2 0.00000 -0.32590 0.00000 0.00000 -0.54410
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.18709 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.26227 0.00000 0.00000
|
|
41 14F+1 0.00000 0.57310 0.00000 0.00000 -0.27626
|
|
42 14F-1 0.57310 0.00000 0.00000 -0.27626 0.00000
|
|
43 14F+2 -0.10193 0.00000 0.00000 -0.41333 0.00000
|
|
44 14F-2 0.00000 -0.10193 0.00000 0.00000 -0.41333
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.26831 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.47136 0.00000 0.00000
|
|
48 15G+1 0.00000 -0.26880 0.00000 0.00000 0.46282
|
|
49 15G-1 -0.26880 0.00000 0.00000 0.46282 0.00000
|
|
50 15G+2 0.42958 0.00000 0.00000 0.27456 0.00000
|
|
51 15G-2 0.00000 0.42958 0.00000 0.00000 0.27456
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 -0.85962 0.00000 0.00000
|
|
54 15G+4 -0.62871 0.00000 0.00000 1.08038 0.00000
|
|
55 15G-4 0.00000 0.62871 0.00000 0.00000 -1.08038
|
|
56 2 H 1S 0.78000 0.00000 0.68838 -0.03185 0.00000
|
|
57 2S -1.60101 0.00000 -0.51085 -1.32896 0.00000
|
|
58 3S -2.64718 0.00000 -2.67866 -0.84326 0.00000
|
|
59 4S -0.03220 0.00000 -0.04328 -0.06155 0.00000
|
|
60 5PX 0.00000 0.31418 0.00000 0.00000 0.41807
|
|
61 5PY -0.75500 0.00000 -0.86739 0.46827 0.00000
|
|
62 5PZ 0.24452 0.00000 0.45664 -0.24896 0.00000
|
|
63 6PX 0.00000 -0.45078 0.00000 0.00000 -1.82353
|
|
64 6PY 1.63671 0.00000 1.34003 -0.13031 0.00000
|
|
65 6PZ -0.35916 0.00000 -1.05394 -0.19127 0.00000
|
|
66 7PX 0.00000 -0.27457 0.00000 0.00000 -0.55686
|
|
67 7PY 0.91406 0.00000 0.96391 0.09613 0.00000
|
|
68 7PZ -0.29531 0.00000 -0.46128 -0.11479 0.00000
|
|
69 8D 0 -0.02056 0.00000 -0.16802 -0.13014 0.00000
|
|
70 8D+1 0.00000 0.29809 0.00000 0.00000 -0.31369
|
|
71 8D-1 -0.09703 0.00000 0.14546 0.24697 0.00000
|
|
72 8D+2 -0.19502 0.00000 -0.16980 0.00775 0.00000
|
|
73 8D-2 0.00000 -0.06100 0.00000 0.00000 0.66244
|
|
74 9D 0 0.19437 0.00000 0.11099 -0.22648 0.00000
|
|
75 9D+1 0.00000 0.07783 0.00000 0.00000 -0.36640
|
|
76 9D-1 0.27988 0.00000 0.73273 -0.16488 0.00000
|
|
77 9D+2 0.45890 0.00000 0.55128 -0.41310 0.00000
|
|
78 9D-2 0.00000 0.42546 0.00000 0.00000 1.11626
|
|
79 10F 0 0.04375 0.00000 0.17673 -0.11258 0.00000
|
|
80 10F+1 0.00000 0.24566 0.00000 0.00000 0.05964
|
|
81 10F-1 0.11216 0.00000 0.15220 0.21191 0.00000
|
|
82 10F+2 -0.02742 0.00000 0.23740 -0.06309 0.00000
|
|
83 10F-2 0.00000 -0.29408 0.00000 0.00000 0.46490
|
|
84 10F+3 0.00000 0.30033 0.00000 0.00000 0.70313
|
|
85 10F-3 0.08551 0.00000 -0.03425 0.22649 0.00000
|
|
86 3 H 1S -0.39000 0.67550 0.68838 0.01593 -0.02759
|
|
87 2S 0.80051 -1.38652 -0.51085 0.66448 -1.15092
|
|
88 3S 1.32359 -2.29252 -2.67866 0.42163 -0.73028
|
|
89 4S 0.01610 -0.02788 -0.04328 0.03078 -0.05331
|
|
90 5PX 0.46297 -0.48770 -0.75118 -0.02174 0.45572
|
|
91 5PY 0.04688 0.46297 0.43369 0.43062 -0.02174
|
|
92 5PZ -0.12226 0.21176 0.45664 0.12448 -0.21561
|
|
93 6PX -0.90391 1.11484 1.16050 -0.73319 -0.55361
|
|
94 6PY 0.07109 -0.90391 -0.67002 -1.40022 -0.73319
|
|
95 6PZ 0.17958 -0.31104 -1.05394 0.09563 -0.16564
|
|
96 7PX -0.51469 0.61690 0.83477 -0.28276 -0.06712
|
|
97 7PY 0.02259 -0.51469 -0.48196 -0.39361 -0.28276
|
|
98 7PZ 0.14766 -0.25575 -0.46128 0.05739 -0.09941
|
|
99 8D 0 0.01028 -0.01781 -0.16802 0.06507 -0.11270
|
|
100 8D+1 0.17109 0.00175 0.12597 -0.24277 0.10681
|
|
101 8D-1 0.19931 0.17109 -0.07273 -0.17352 -0.24277
|
|
102 8D+2 -0.09450 0.05803 0.08490 0.49877 0.28349
|
|
103 8D-2 0.05803 -0.16151 -0.14705 0.28349 0.17142
|
|
104 9D 0 -0.09718 0.16833 0.11099 0.11324 -0.19614
|
|
105 9D+1 -0.08749 0.22937 0.63456 -0.08726 -0.21526
|
|
106 9D-1 0.12834 -0.08749 -0.36637 -0.31602 -0.08726
|
|
107 9D+2 0.43382 -0.01448 -0.27564 0.73392 0.66223
|
|
108 9D-2 -0.01448 0.45054 0.47743 0.66223 -0.03076
|
|
109 10F 0 -0.02187 0.03789 0.17673 0.05629 -0.09750
|
|
110 10F+1 0.05781 0.14554 0.13181 -0.06593 0.17384
|
|
111 10F-1 0.21229 0.05781 -0.07610 0.09771 -0.06593
|
|
112 10F+2 -0.22742 -0.11547 -0.11870 0.33290 0.22862
|
|
113 10F-2 -0.11547 -0.09409 0.20559 0.22862 0.06891
|
|
114 10F+3 -0.26009 -0.15017 0.00000 -0.60893 -0.35157
|
|
115 10F-3 -0.04276 0.07406 -0.03425 -0.11324 0.19614
|
|
116 4 H 1S -0.39000 -0.67550 0.68838 0.01593 0.02759
|
|
117 2S 0.80051 1.38652 -0.51085 0.66448 1.15092
|
|
118 3S 1.32359 2.29252 -2.67866 0.42163 0.73028
|
|
119 4S 0.01610 0.02788 -0.04328 0.03078 0.05331
|
|
120 5PX -0.46297 -0.48770 0.75118 0.02174 0.45572
|
|
121 5PY 0.04688 -0.46297 0.43369 0.43062 0.02174
|
|
122 5PZ -0.12226 -0.21176 0.45664 0.12448 0.21561
|
|
123 6PX 0.90391 1.11484 -1.16050 0.73319 -0.55361
|
|
124 6PY 0.07109 0.90391 -0.67002 -1.40022 0.73319
|
|
125 6PZ 0.17958 0.31104 -1.05394 0.09563 0.16564
|
|
126 7PX 0.51469 0.61690 -0.83477 0.28276 -0.06712
|
|
127 7PY 0.02259 0.51469 -0.48196 -0.39361 0.28276
|
|
128 7PZ 0.14766 0.25575 -0.46128 0.05739 0.09941
|
|
129 8D 0 0.01028 0.01781 -0.16802 0.06507 0.11270
|
|
130 8D+1 -0.17109 0.00175 -0.12597 0.24277 0.10681
|
|
131 8D-1 0.19931 -0.17109 -0.07273 -0.17352 0.24277
|
|
132 8D+2 -0.09450 -0.05803 0.08490 0.49877 -0.28349
|
|
133 8D-2 -0.05803 -0.16151 0.14705 -0.28349 0.17142
|
|
134 9D 0 -0.09718 -0.16833 0.11099 0.11324 0.19614
|
|
135 9D+1 0.08749 0.22937 -0.63456 0.08726 -0.21526
|
|
136 9D-1 0.12834 0.08749 -0.36637 -0.31602 0.08726
|
|
137 9D+2 0.43382 0.01448 -0.27564 0.73392 -0.66223
|
|
138 9D-2 0.01448 0.45054 -0.47743 -0.66223 -0.03076
|
|
139 10F 0 -0.02187 -0.03789 0.17673 0.05629 0.09750
|
|
140 10F+1 -0.05781 0.14554 -0.13181 0.06593 0.17384
|
|
141 10F-1 0.21229 -0.05781 -0.07610 0.09771 0.06593
|
|
142 10F+2 -0.22742 0.11547 -0.11870 0.33290 -0.22862
|
|
143 10F-2 0.11547 -0.09409 -0.20559 -0.22862 0.06891
|
|
144 10F+3 0.26009 -0.15017 0.00000 0.60893 -0.35157
|
|
145 10F-3 -0.04276 -0.07406 -0.03425 -0.11324 -0.19614
|
|
136 137 138 139 140
|
|
(A1)--V (E)--V (E)--V (A2)--V (E)--V
|
|
Eigenvalues -- 11.96893 12.15656 12.15656 12.40869 12.62048
|
|
1 1 N 1S 0.07343 0.00000 0.00000 0.00000 0.00000
|
|
2 2S -0.07683 0.00000 0.00000 0.00000 0.00000
|
|
3 3S -0.35195 0.00000 0.00000 0.00000 0.00000
|
|
4 4S -2.97304 0.00000 0.00000 0.00000 0.00000
|
|
5 5S -2.26803 0.00000 0.00000 0.00000 0.00000
|
|
6 6PX 0.00000 0.03481 0.00000 0.00000 0.39620
|
|
7 6PY 0.00000 0.00000 0.03481 0.00000 0.00000
|
|
8 6PZ -0.70288 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.23433 0.00000 0.00000 -2.06467
|
|
10 7PY 0.00000 0.00000 0.23433 0.00000 0.00000
|
|
11 7PZ 1.38703 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 -0.77351 0.00000 0.00000 2.69256
|
|
13 8PY 0.00000 0.00000 -0.77351 0.00000 0.00000
|
|
14 8PZ 3.14401 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 -0.04209 0.00000 0.00000 0.59834
|
|
16 9PY 0.00000 0.00000 -0.04209 0.00000 0.00000
|
|
17 9PZ 0.57560 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 1.01654 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.62578 0.00000 0.00000 0.94062
|
|
20 10D-1 0.00000 0.00000 0.62578 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.90252 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.90252 0.00000 0.00000 1.10665
|
|
23 11D 0 -2.14633 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 -1.87780 0.00000 0.00000 -1.20430
|
|
25 11D-1 0.00000 0.00000 -1.87780 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 2.06338 0.00000 0.00000
|
|
27 11D-2 0.00000 2.06338 0.00000 0.00000 -1.45875
|
|
28 12D 0 -0.60764 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 -0.57977 0.00000 0.00000 -1.16683
|
|
30 12D-1 0.00000 0.00000 -0.57977 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.86949 0.00000 0.00000
|
|
32 12D-2 0.00000 0.86949 0.00000 0.00000 -1.30998
|
|
33 13F 0 -0.24913 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.63777 0.00000 0.00000 0.21816
|
|
35 13F-1 0.00000 0.00000 0.63777 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.17010 0.00000 0.00000
|
|
37 13F-2 0.00000 0.17010 0.00000 0.00000 0.08988
|
|
38 13F+3 0.00000 0.00000 0.00000 0.92374 0.00000
|
|
39 13F-3 -0.17429 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 -0.17008 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 1.27476 0.00000 0.00000 0.36134
|
|
42 14F-1 0.00000 0.00000 1.27476 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 -0.00126 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.00126 0.00000 0.00000 1.38013
|
|
45 14F+3 0.00000 0.00000 0.00000 2.10002 0.00000
|
|
46 14F-3 -0.79535 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.79123 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 -0.21841 0.00000 0.00000 0.19570
|
|
49 15G-1 0.00000 0.00000 -0.21841 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 -0.80282 0.00000 0.00000
|
|
51 15G-2 0.00000 -0.80282 0.00000 0.00000 -0.40484
|
|
52 15G+3 0.00000 0.00000 0.00000 -1.34569 0.00000
|
|
53 15G-3 -0.09867 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 -0.17137 0.00000 0.00000
|
|
55 15G-4 0.00000 0.17137 0.00000 0.00000 0.04533
|
|
56 2 H 1S -0.30815 0.00000 0.08137 0.00000 0.00000
|
|
57 2S 0.30720 0.00000 0.39859 0.00000 0.00000
|
|
58 3S 1.61968 0.00000 0.36973 0.00000 0.00000
|
|
59 4S 0.06667 0.00000 0.03854 0.00000 0.00000
|
|
60 5PX 0.00000 0.25125 0.00000 -0.16057 -0.08757
|
|
61 5PY 0.42075 0.00000 -0.37032 0.00000 0.00000
|
|
62 5PZ 0.14295 0.00000 -0.23879 0.00000 0.00000
|
|
63 6PX 0.00000 -0.77761 0.00000 1.49889 0.60946
|
|
64 6PY -1.19690 0.00000 0.78326 0.00000 0.00000
|
|
65 6PZ -0.86902 0.00000 1.70052 0.00000 0.00000
|
|
66 7PX 0.00000 -0.25864 0.00000 0.29548 0.03261
|
|
67 7PY -0.71563 0.00000 -0.00607 0.00000 0.00000
|
|
68 7PZ -0.13929 0.00000 0.48307 0.00000 0.00000
|
|
69 8D 0 -0.36091 0.00000 0.45302 0.00000 0.00000
|
|
70 8D+1 0.00000 -0.06029 0.00000 0.26081 -0.00209
|
|
71 8D-1 0.24788 0.00000 -0.56562 0.00000 0.00000
|
|
72 8D+2 -0.21388 0.00000 0.28542 0.00000 0.00000
|
|
73 8D-2 0.00000 0.18536 0.00000 -0.67387 -0.28285
|
|
74 9D 0 -0.62042 0.00000 0.76695 0.00000 0.00000
|
|
75 9D+1 0.00000 -0.14400 0.00000 0.44436 0.22842
|
|
76 9D-1 0.36301 0.00000 -0.73870 0.00000 0.00000
|
|
77 9D+2 -0.57512 0.00000 0.47855 0.00000 0.00000
|
|
78 9D-2 0.00000 0.49279 0.00000 -0.77274 -0.23949
|
|
79 10F 0 -0.01754 0.00000 -0.07986 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00292 0.00000 -0.01461 -0.05868
|
|
81 10F-1 0.55076 0.00000 -0.74452 0.00000 0.00000
|
|
82 10F+2 0.11908 0.00000 -0.27920 0.00000 0.00000
|
|
83 10F-2 0.00000 0.15022 0.00000 -0.39325 -0.14583
|
|
84 10F+3 0.00000 0.29037 0.00000 -0.54241 -0.21868
|
|
85 10F-3 0.28317 0.00000 -0.35494 0.00000 0.00000
|
|
86 3 H 1S -0.30815 0.07047 -0.04068 0.00000 -0.13171
|
|
87 2S 0.30720 0.34519 -0.19930 0.00000 -1.89396
|
|
88 3S 1.61968 0.32019 -0.18486 0.00000 -0.76469
|
|
89 4S 0.06667 0.03338 -0.01927 0.00000 -0.14878
|
|
90 5PX 0.36438 -0.21493 0.26915 0.08029 0.54551
|
|
91 5PY -0.21038 0.26915 0.09586 0.13906 -0.36551
|
|
92 5PZ 0.14295 -0.20680 0.11939 0.00000 -0.35579
|
|
93 6PX -1.03655 0.39304 -0.67588 -0.74945 0.25780
|
|
94 6PY 0.59845 -0.67588 -0.38740 -1.29808 0.20303
|
|
95 6PZ -0.86902 1.47270 -0.85026 0.00000 0.60259
|
|
96 7PX -0.61975 -0.06921 -0.10937 -0.14774 0.08419
|
|
97 7PY 0.35782 -0.10937 -0.19550 -0.25589 -0.02978
|
|
98 7PZ -0.13929 0.41835 -0.24153 0.00000 0.02758
|
|
99 8D 0 -0.36091 0.39233 -0.22651 0.00000 0.20059
|
|
100 8D+1 0.21467 -0.43929 0.21881 -0.13041 -0.13998
|
|
101 8D-1 -0.12394 0.21881 -0.18663 -0.22587 0.07961
|
|
102 8D+2 0.10694 -0.04333 0.21038 0.58359 -0.18177
|
|
103 8D-2 -0.18523 0.26041 -0.04333 0.33694 0.03198
|
|
104 9D 0 -0.62042 0.66420 -0.38348 0.00000 0.00025
|
|
105 9D+1 0.31438 -0.59003 0.25751 -0.22218 -0.46687
|
|
106 9D-1 -0.18150 0.25751 -0.29267 -0.38483 0.40143
|
|
107 9D+2 0.28756 0.00617 0.48923 0.66921 0.04597
|
|
108 9D-2 -0.49807 0.48211 0.00617 0.38637 -0.31912
|
|
109 10F 0 -0.01754 -0.06916 0.03993 0.00000 -0.21602
|
|
110 10F+1 0.47697 -0.55766 0.32365 0.00730 -0.12871
|
|
111 10F-1 -0.27538 0.32365 -0.18394 0.01265 0.04043
|
|
112 10F+2 -0.05954 0.18595 0.04287 0.34057 0.15431
|
|
113 10F-2 0.10312 -0.17185 0.18595 0.19663 -0.41309
|
|
114 10F+3 0.00000 -0.14518 -0.25146 -0.54241 0.10934
|
|
115 10F-3 0.28317 -0.30738 0.17747 0.00000 0.18580
|
|
116 4 H 1S -0.30815 -0.07047 -0.04068 0.00000 0.13171
|
|
117 2S 0.30720 -0.34519 -0.19930 0.00000 1.89396
|
|
118 3S 1.61968 -0.32019 -0.18486 0.00000 0.76469
|
|
119 4S 0.06667 -0.03338 -0.01927 0.00000 0.14878
|
|
120 5PX -0.36438 -0.21493 -0.26915 0.08029 0.54551
|
|
121 5PY -0.21038 -0.26915 0.09586 -0.13906 0.36551
|
|
122 5PZ 0.14295 0.20680 0.11939 0.00000 0.35579
|
|
123 6PX 1.03655 0.39304 0.67588 -0.74945 0.25780
|
|
124 6PY 0.59845 0.67588 -0.38740 1.29808 -0.20303
|
|
125 6PZ -0.86902 -1.47270 -0.85026 0.00000 -0.60259
|
|
126 7PX 0.61975 -0.06921 0.10937 -0.14774 0.08419
|
|
127 7PY 0.35782 0.10937 -0.19550 0.25589 0.02978
|
|
128 7PZ -0.13929 -0.41835 -0.24153 0.00000 -0.02758
|
|
129 8D 0 -0.36091 -0.39233 -0.22651 0.00000 -0.20059
|
|
130 8D+1 -0.21467 -0.43929 -0.21881 -0.13041 -0.13998
|
|
131 8D-1 -0.12394 -0.21881 -0.18663 0.22587 -0.07961
|
|
132 8D+2 0.10694 0.04333 0.21038 -0.58359 0.18177
|
|
133 8D-2 0.18523 0.26041 0.04333 0.33694 0.03198
|
|
134 9D 0 -0.62042 -0.66420 -0.38348 0.00000 -0.00025
|
|
135 9D+1 -0.31438 -0.59003 -0.25751 -0.22218 -0.46687
|
|
136 9D-1 -0.18150 -0.25751 -0.29267 0.38483 -0.40143
|
|
137 9D+2 0.28756 -0.00617 0.48923 -0.66921 -0.04597
|
|
138 9D-2 0.49807 0.48211 -0.00617 0.38637 -0.31912
|
|
139 10F 0 -0.01754 0.06916 0.03993 0.00000 0.21602
|
|
140 10F+1 -0.47697 -0.55766 -0.32365 0.00730 -0.12871
|
|
141 10F-1 -0.27538 -0.32365 -0.18394 -0.01265 -0.04043
|
|
142 10F+2 -0.05954 -0.18595 0.04287 -0.34057 -0.15431
|
|
143 10F-2 -0.10312 -0.17185 -0.18595 0.19663 -0.41309
|
|
144 10F+3 0.00000 -0.14518 0.25146 -0.54241 0.10934
|
|
145 10F-3 0.28317 0.30738 0.17747 0.00000 -0.18580
|
|
141 142 143 144 145
|
|
(E)--V (A1)--V (E)--V (E)--V (A1)--V
|
|
Eigenvalues -- 12.62048 13.48739 14.56411 14.56411 34.99848
|
|
1 1 N 1S 0.00000 -0.13072 0.00000 0.00000 2.27834
|
|
2 2S 0.00000 -0.20672 0.00000 0.00000 3.50154
|
|
3 3S 0.00000 -5.54592 0.00000 0.00000 4.77253
|
|
4 4S 0.00000 20.02207 0.00000 0.00000 -3.09474
|
|
5 5S 0.00000 6.72035 0.00000 0.00000 -0.72562
|
|
6 6PX 0.00000 0.00000 0.00000 -1.22508 0.00000
|
|
7 6PY 0.39620 0.00000 -1.22508 0.00000 0.00000
|
|
8 6PZ 0.00000 0.64293 0.00000 0.00000 0.15241
|
|
9 7PX 0.00000 0.00000 0.00000 3.04913 0.00000
|
|
10 7PY -2.06467 0.00000 3.04913 0.00000 0.00000
|
|
11 7PZ 0.00000 -0.98124 0.00000 0.00000 -0.93418
|
|
12 8PX 0.00000 0.00000 0.00000 6.04922 0.00000
|
|
13 8PY 2.69256 0.00000 6.04922 0.00000 0.00000
|
|
14 8PZ 0.00000 -5.96929 0.00000 0.00000 1.36139
|
|
15 9PX 0.00000 0.00000 0.00000 0.93516 0.00000
|
|
16 9PY 0.59834 0.00000 0.93516 0.00000 0.00000
|
|
17 9PZ 0.00000 -1.14098 0.00000 0.00000 0.06232
|
|
18 10D 0 0.00000 0.63593 0.00000 0.00000 -0.10217
|
|
19 10D+1 0.00000 0.00000 0.00000 0.31779 0.00000
|
|
20 10D-1 0.94062 0.00000 0.31779 0.00000 0.00000
|
|
21 10D+2 1.10665 0.00000 0.47340 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.47340 0.00000
|
|
23 11D 0 0.00000 -2.21580 0.00000 0.00000 -0.09971
|
|
24 11D+1 0.00000 0.00000 0.00000 -2.49911 0.00000
|
|
25 11D-1 -1.20430 0.00000 -2.49911 0.00000 0.00000
|
|
26 11D+2 -1.45875 0.00000 -3.23180 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 -3.23180 0.00000
|
|
28 12D 0 0.00000 -1.35250 0.00000 0.00000 0.39720
|
|
29 12D+1 0.00000 0.00000 0.00000 -1.03800 0.00000
|
|
30 12D-1 -1.16683 0.00000 -1.03800 0.00000 0.00000
|
|
31 12D+2 -1.30998 0.00000 -1.44878 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 -1.44878 0.00000
|
|
33 13F 0 0.00000 0.55923 0.00000 0.00000 0.19408
|
|
34 13F+1 0.00000 0.00000 0.00000 -0.09814 0.00000
|
|
35 13F-1 0.21816 0.00000 -0.09814 0.00000 0.00000
|
|
36 13F+2 0.08988 0.00000 0.78272 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.78272 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 -0.86102 0.00000 0.00000 -0.26148
|
|
40 14F 0 0.00000 1.48594 0.00000 0.00000 -0.47982
|
|
41 14F+1 0.00000 0.00000 0.00000 -0.06408 0.00000
|
|
42 14F-1 0.36134 0.00000 -0.06408 0.00000 0.00000
|
|
43 14F+2 1.38013 0.00000 1.07576 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 1.07576 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 -2.16930 0.00000 0.00000 0.52045
|
|
47 15G 0 0.00000 -0.06234 0.00000 0.00000 0.05773
|
|
48 15G+1 0.00000 0.00000 0.00000 0.34388 0.00000
|
|
49 15G-1 0.19570 0.00000 0.34388 0.00000 0.00000
|
|
50 15G+2 -0.40484 0.00000 -0.12966 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 -0.12966 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.91008 0.00000 0.00000 -0.10153
|
|
54 15G+4 -0.04533 0.00000 0.23700 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 -0.23700 0.00000
|
|
56 2 H 1S -0.15209 0.83888 1.25356 0.00000 0.10548
|
|
57 2S -2.18695 -5.00405 -5.23843 0.00000 0.60563
|
|
58 3S -0.88299 -4.91609 -4.81602 0.00000 0.28735
|
|
59 4S -0.17179 -0.19791 -0.04777 0.00000 0.02462
|
|
60 5PX 0.00000 0.00000 0.00000 -0.07223 0.00000
|
|
61 5PY 0.75654 0.18242 -0.02636 0.00000 -0.16317
|
|
62 5PZ -0.41084 -0.05495 0.00486 0.00000 0.11265
|
|
63 6PX 0.00000 0.00000 0.00000 0.35374 0.00000
|
|
64 6PY 0.14058 2.99662 3.90009 0.00000 0.13094
|
|
65 6PZ 0.69581 -1.47328 -1.53324 0.00000 -0.17459
|
|
66 7PX 0.00000 0.00000 0.00000 0.09568 0.00000
|
|
67 7PY 0.10138 1.63142 1.79455 0.00000 0.00142
|
|
68 7PZ 0.03185 -0.69359 -0.76080 0.00000 0.01658
|
|
69 8D 0 0.23162 0.15247 0.34665 0.00000 0.02589
|
|
70 8D+1 0.00000 0.00000 0.00000 0.01178 0.00000
|
|
71 8D-1 -0.18594 0.53458 0.67585 0.00000 0.06901
|
|
72 8D+2 0.13692 0.56011 0.84942 0.00000 0.06407
|
|
73 8D-2 0.00000 0.00000 0.00000 -0.10589 0.00000
|
|
74 9D 0 0.00029 0.12959 0.38774 0.00000 0.04302
|
|
75 9D+1 0.00000 0.00000 0.00000 0.07550 0.00000
|
|
76 9D-1 -0.69863 0.45731 0.75765 0.00000 0.31868
|
|
77 9D+2 -0.34566 0.42463 0.98866 0.00000 0.30934
|
|
78 9D-2 0.00000 0.00000 0.00000 -0.20340 0.00000
|
|
79 10F 0 -0.24943 0.03891 0.27688 0.00000 0.16114
|
|
80 10F+1 0.00000 0.00000 0.00000 -0.02957 0.00000
|
|
81 10F-1 -0.15205 0.03727 -0.12147 0.00000 -0.00654
|
|
82 10F+2 -0.50218 0.14358 0.36485 0.00000 0.21435
|
|
83 10F-2 0.00000 0.00000 0.00000 -0.06533 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 -0.11708 0.00000
|
|
85 10F-3 0.21455 -0.04864 -0.40753 0.00000 -0.20659
|
|
86 3 H 1S 0.07604 0.83888 -0.62678 1.08562 0.10548
|
|
87 2S 1.09348 -5.00405 2.61922 -4.53661 0.60563
|
|
88 3S 0.44150 -4.91609 2.40801 -4.17079 0.28735
|
|
89 4S 0.08590 -0.19791 0.02389 -0.04137 0.02462
|
|
90 5PX -0.36551 0.15798 -0.01986 -0.03783 -0.14131
|
|
91 5PY 0.12346 -0.09121 -0.06076 -0.01986 0.08159
|
|
92 5PZ 0.20542 -0.05495 -0.00243 0.00421 0.11265
|
|
93 6PX 0.20303 2.59514 -1.53562 3.01350 0.11340
|
|
94 6PY 0.49224 -1.49831 1.24033 -1.53562 -0.06547
|
|
95 6PZ -0.34790 -1.47328 0.76662 -1.32782 -0.17459
|
|
96 7PX -0.02978 1.41285 -0.73563 1.36983 0.00123
|
|
97 7PY 0.04981 -0.81571 0.52040 -0.73563 -0.00071
|
|
98 7PZ -0.01593 -0.69359 0.38040 -0.65887 0.01658
|
|
99 8D 0 -0.11581 0.15247 -0.17333 0.30021 0.02589
|
|
100 8D+1 0.07961 0.46296 -0.28755 0.50983 0.05976
|
|
101 8D-1 -0.04805 -0.26729 0.17780 -0.28755 -0.03450
|
|
102 8D+2 -0.17791 -0.28006 0.13294 -0.41366 -0.03203
|
|
103 8D-2 -0.18177 0.48507 -0.41366 0.61060 0.05549
|
|
104 9D 0 -0.00015 0.12959 -0.19387 0.33579 0.04302
|
|
105 9D+1 0.40143 0.39604 -0.29538 0.58712 0.27599
|
|
106 9D-1 -0.00334 -0.22865 0.24604 -0.29538 -0.15934
|
|
107 9D+2 -0.26604 -0.21232 0.09461 -0.51618 -0.15467
|
|
108 9D-2 0.04597 0.36774 -0.51618 0.69064 0.26790
|
|
109 10F 0 0.12472 0.03891 -0.13844 0.23979 0.16114
|
|
110 10F+1 0.04043 0.03228 0.03980 -0.09850 -0.00566
|
|
111 10F-1 -0.08202 -0.01864 -0.05254 0.03980 0.00327
|
|
112 10F+2 -0.23492 -0.07179 0.04222 -0.18627 -0.10718
|
|
113 10F-2 0.15431 0.12435 -0.18627 0.25731 0.18563
|
|
114 10F+3 0.18938 0.00000 0.10139 0.05854 0.00000
|
|
115 10F-3 -0.10727 -0.04864 0.20376 -0.35293 -0.20659
|
|
116 4 H 1S 0.07604 0.83888 -0.62678 -1.08562 0.10548
|
|
117 2S 1.09348 -5.00405 2.61922 4.53661 0.60563
|
|
118 3S 0.44150 -4.91609 2.40801 4.17079 0.28735
|
|
119 4S 0.08590 -0.19791 0.02389 0.04137 0.02462
|
|
120 5PX 0.36551 -0.15798 0.01986 -0.03783 0.14131
|
|
121 5PY 0.12346 -0.09121 -0.06076 0.01986 0.08159
|
|
122 5PZ 0.20542 -0.05495 -0.00243 -0.00421 0.11265
|
|
123 6PX -0.20303 -2.59514 1.53562 3.01350 -0.11340
|
|
124 6PY 0.49224 -1.49831 1.24033 1.53562 -0.06547
|
|
125 6PZ -0.34790 -1.47328 0.76662 1.32782 -0.17459
|
|
126 7PX 0.02978 -1.41285 0.73563 1.36983 -0.00123
|
|
127 7PY 0.04981 -0.81571 0.52040 0.73563 -0.00071
|
|
128 7PZ -0.01593 -0.69359 0.38040 0.65887 0.01658
|
|
129 8D 0 -0.11581 0.15247 -0.17333 -0.30021 0.02589
|
|
130 8D+1 -0.07961 -0.46296 0.28755 0.50983 -0.05976
|
|
131 8D-1 -0.04805 -0.26729 0.17780 0.28755 -0.03450
|
|
132 8D+2 -0.17791 -0.28006 0.13294 0.41366 -0.03203
|
|
133 8D-2 0.18177 -0.48507 0.41366 0.61060 -0.05549
|
|
134 9D 0 -0.00015 0.12959 -0.19387 -0.33579 0.04302
|
|
135 9D+1 -0.40143 -0.39604 0.29538 0.58712 -0.27599
|
|
136 9D-1 -0.00334 -0.22865 0.24604 0.29538 -0.15934
|
|
137 9D+2 -0.26604 -0.21232 0.09461 0.51618 -0.15467
|
|
138 9D-2 -0.04597 -0.36774 0.51618 0.69064 -0.26790
|
|
139 10F 0 0.12472 0.03891 -0.13844 -0.23979 0.16114
|
|
140 10F+1 -0.04043 -0.03228 -0.03980 -0.09850 0.00566
|
|
141 10F-1 -0.08202 -0.01864 -0.05254 -0.03980 0.00327
|
|
142 10F+2 -0.23492 -0.07179 0.04222 0.18627 -0.10718
|
|
143 10F-2 -0.15431 -0.12435 0.18627 0.25731 -0.18563
|
|
144 10F+3 -0.18938 0.00000 -0.10139 0.05854 0.00000
|
|
145 10F-3 -0.10727 -0.04864 0.20376 0.35293 -0.20659
|
|
Alpha Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 0.37894
|
|
2 2S -0.28414 0.22682
|
|
3 3S -0.01702 0.04073 0.05778
|
|
4 4S -0.05943 0.09760 0.11013 0.21449
|
|
5 5S -0.02018 0.03402 0.03935 0.07586 0.02702
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00416 0.00643 0.00875 0.00955 0.00538
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.00540 0.01007 0.01602 0.01669 0.00975
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.00785 0.01493 0.02355 0.02610 0.01446
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.01178 0.02107 0.02940 0.04066 0.01877
|
|
18 10D 0 0.00008 -0.00018 -0.00027 -0.00045 -0.00018
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00082 -0.00133 -0.00151 -0.00278 -0.00103
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00096 -0.00139 -0.00156 -0.00236 -0.00102
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00004 0.00011 0.00014 0.00036 0.00010
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00007 -0.00019 -0.00028 -0.00060 -0.00019
|
|
40 14F 0 -0.00033 0.00040 0.00027 0.00082 0.00021
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00048 -0.00066 -0.00060 -0.00130 -0.00043
|
|
47 15G 0 0.00002 -0.00001 0.00001 -0.00002 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 -0.00006 0.00009 0.00008 0.00021 0.00006
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.00318 0.00539 0.00590 0.01277 0.00417
|
|
57 2S -0.00712 0.01244 0.01386 0.03036 0.00983
|
|
58 3S -0.00726 0.01320 0.01585 0.03154 0.01095
|
|
59 4S -0.00024 0.00036 0.00027 0.00098 0.00023
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00046 -0.00077 -0.00083 -0.00182 -0.00059
|
|
62 5PZ -0.00026 0.00046 0.00056 0.00100 0.00038
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00081 -0.00161 -0.00202 -0.00412 -0.00140
|
|
65 6PZ -0.00073 0.00135 0.00177 0.00297 0.00117
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00119 -0.00235 -0.00319 -0.00547 -0.00212
|
|
68 7PZ -0.00071 0.00144 0.00213 0.00307 0.00137
|
|
69 8D 0 0.00003 -0.00005 -0.00006 -0.00016 -0.00004
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00013 -0.00022 -0.00027 -0.00049 -0.00018
|
|
72 8D+2 0.00008 -0.00016 -0.00019 -0.00043 -0.00014
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 -0.00001 0.00000 -0.00001 -0.00009 -0.00001
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00023 -0.00042 -0.00057 -0.00092 -0.00037
|
|
77 9D+2 0.00023 -0.00043 -0.00055 -0.00096 -0.00037
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00003 -0.00005 -0.00007 -0.00011 -0.00004
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00003 -0.00002 0.00000 0.00003 0.00000
|
|
82 10F+2 0.00004 -0.00007 -0.00009 -0.00015 -0.00006
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 -0.00002 0.00005 0.00007 0.00014 0.00005
|
|
86 3 H 1S -0.00318 0.00539 0.00590 0.01277 0.00417
|
|
87 2S -0.00712 0.01244 0.01386 0.03036 0.00983
|
|
88 3S -0.00726 0.01320 0.01585 0.03154 0.01095
|
|
89 4S -0.00024 0.00036 0.00027 0.00098 0.00023
|
|
90 5PX 0.00040 -0.00067 -0.00072 -0.00157 -0.00051
|
|
91 5PY -0.00023 0.00038 0.00041 0.00091 0.00029
|
|
92 5PZ -0.00026 0.00046 0.00056 0.00100 0.00038
|
|
93 6PX 0.00070 -0.00139 -0.00175 -0.00357 -0.00121
|
|
94 6PY -0.00040 0.00080 0.00101 0.00206 0.00070
|
|
95 6PZ -0.00073 0.00135 0.00177 0.00297 0.00117
|
|
96 7PX 0.00103 -0.00204 -0.00276 -0.00474 -0.00184
|
|
97 7PY -0.00059 0.00118 0.00159 0.00274 0.00106
|
|
98 7PZ -0.00071 0.00144 0.00213 0.00307 0.00137
|
|
99 8D 0 0.00003 -0.00005 -0.00006 -0.00016 -0.00004
|
|
100 8D+1 0.00011 -0.00019 -0.00023 -0.00043 -0.00016
|
|
101 8D-1 -0.00006 0.00011 0.00014 0.00025 0.00009
|
|
102 8D+2 -0.00004 0.00008 0.00010 0.00022 0.00007
|
|
103 8D-2 0.00007 -0.00014 -0.00017 -0.00037 -0.00012
|
|
104 9D 0 -0.00001 0.00000 -0.00001 -0.00009 -0.00001
|
|
105 9D+1 0.00020 -0.00037 -0.00049 -0.00080 -0.00032
|
|
106 9D-1 -0.00011 0.00021 0.00028 0.00046 0.00019
|
|
107 9D+2 -0.00012 0.00021 0.00028 0.00048 0.00018
|
|
108 9D-2 0.00020 -0.00037 -0.00048 -0.00083 -0.00032
|
|
109 10F 0 0.00003 -0.00005 -0.00007 -0.00011 -0.00004
|
|
110 10F+1 0.00002 -0.00001 0.00000 0.00003 0.00000
|
|
111 10F-1 -0.00001 0.00001 0.00000 -0.00001 0.00000
|
|
112 10F+2 -0.00002 0.00004 0.00005 0.00008 0.00003
|
|
113 10F-2 0.00004 -0.00006 -0.00008 -0.00013 -0.00005
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 -0.00002 0.00005 0.00007 0.00014 0.00005
|
|
116 4 H 1S -0.00318 0.00539 0.00590 0.01277 0.00417
|
|
117 2S -0.00712 0.01244 0.01386 0.03036 0.00983
|
|
118 3S -0.00726 0.01320 0.01585 0.03154 0.01095
|
|
119 4S -0.00024 0.00036 0.00027 0.00098 0.00023
|
|
120 5PX -0.00040 0.00067 0.00072 0.00157 0.00051
|
|
121 5PY -0.00023 0.00038 0.00041 0.00091 0.00029
|
|
122 5PZ -0.00026 0.00046 0.00056 0.00100 0.00038
|
|
123 6PX -0.00070 0.00139 0.00175 0.00357 0.00121
|
|
124 6PY -0.00040 0.00080 0.00101 0.00206 0.00070
|
|
125 6PZ -0.00073 0.00135 0.00177 0.00297 0.00117
|
|
126 7PX -0.00103 0.00204 0.00276 0.00474 0.00184
|
|
127 7PY -0.00059 0.00118 0.00159 0.00274 0.00106
|
|
128 7PZ -0.00071 0.00144 0.00213 0.00307 0.00137
|
|
129 8D 0 0.00003 -0.00005 -0.00006 -0.00016 -0.00004
|
|
130 8D+1 -0.00011 0.00019 0.00023 0.00043 0.00016
|
|
131 8D-1 -0.00006 0.00011 0.00014 0.00025 0.00009
|
|
132 8D+2 -0.00004 0.00008 0.00010 0.00022 0.00007
|
|
133 8D-2 -0.00007 0.00014 0.00017 0.00037 0.00012
|
|
134 9D 0 -0.00001 0.00000 -0.00001 -0.00009 -0.00001
|
|
135 9D+1 -0.00020 0.00037 0.00049 0.00080 0.00032
|
|
136 9D-1 -0.00011 0.00021 0.00028 0.00046 0.00019
|
|
137 9D+2 -0.00012 0.00021 0.00028 0.00048 0.00018
|
|
138 9D-2 -0.00020 0.00037 0.00048 0.00083 0.00032
|
|
139 10F 0 0.00003 -0.00005 -0.00007 -0.00011 -0.00004
|
|
140 10F+1 -0.00002 0.00001 0.00000 -0.00003 0.00000
|
|
141 10F-1 -0.00001 0.00001 0.00000 -0.00001 0.00000
|
|
142 10F+2 -0.00002 0.00004 0.00005 0.00008 0.00003
|
|
143 10F-2 -0.00004 0.00006 0.00008 0.00013 0.00005
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 -0.00002 0.00005 0.00007 0.00014 0.00005
|
|
6 7 8 9 10
|
|
6 6PX 0.01496
|
|
7 6PY 0.00000 0.01496
|
|
8 6PZ 0.00000 0.00000 0.02141
|
|
9 7PX 0.02859 0.00000 0.00000 0.05464
|
|
10 7PY 0.00000 0.02859 0.00000 0.00000 0.05464
|
|
11 7PZ 0.00000 0.00000 0.04103 0.00000 0.00000
|
|
12 8PX 0.03356 0.00000 0.00000 0.06413 0.00000
|
|
13 8PY 0.00000 0.03356 0.00000 0.00000 0.06413
|
|
14 8PZ 0.00000 0.00000 0.05595 0.00000 0.00000
|
|
15 9PX 0.01329 0.00000 0.00000 0.02539 0.00000
|
|
16 9PY 0.00000 0.01329 0.00000 0.00000 0.02539
|
|
17 9PZ 0.00000 0.00000 0.04778 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00022 0.00000 0.00000
|
|
19 10D+1 -0.00055 0.00000 0.00000 -0.00105 0.00000
|
|
20 10D-1 0.00000 -0.00055 0.00000 0.00000 -0.00105
|
|
21 10D+2 0.00000 -0.00045 0.00000 0.00000 -0.00086
|
|
22 10D-2 -0.00045 0.00000 0.00000 -0.00086 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.00059 0.00000 0.00000
|
|
24 11D+1 -0.00190 0.00000 0.00000 -0.00363 0.00000
|
|
25 11D-1 0.00000 -0.00190 0.00000 0.00000 -0.00363
|
|
26 11D+2 0.00000 -0.00139 0.00000 0.00000 -0.00265
|
|
27 11D-2 -0.00139 0.00000 0.00000 -0.00265 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.00206 0.00000 0.00000
|
|
29 12D+1 -0.00216 0.00000 0.00000 -0.00412 0.00000
|
|
30 12D-1 0.00000 -0.00216 0.00000 0.00000 -0.00412
|
|
31 12D+2 0.00000 -0.00119 0.00000 0.00000 -0.00228
|
|
32 12D-2 -0.00119 0.00000 0.00000 -0.00228 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.00024 0.00000 0.00000
|
|
34 13F+1 -0.00009 0.00000 0.00000 -0.00017 0.00000
|
|
35 13F-1 0.00000 -0.00009 0.00000 0.00000 -0.00017
|
|
36 13F+2 0.00000 0.00014 0.00000 0.00000 0.00028
|
|
37 13F-2 0.00014 0.00000 0.00000 0.00028 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.00074 0.00000 0.00000
|
|
41 14F+1 -0.00019 0.00000 0.00000 -0.00037 0.00000
|
|
42 14F-1 0.00000 -0.00019 0.00000 0.00000 -0.00037
|
|
43 14F+2 0.00000 0.00010 0.00000 0.00000 0.00019
|
|
44 14F-2 0.00010 0.00000 0.00000 0.00019 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00028 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00010 0.00000 0.00000
|
|
48 15G+1 0.00008 0.00000 0.00000 0.00015 0.00000
|
|
49 15G-1 0.00000 0.00008 0.00000 0.00000 0.00015
|
|
50 15G+2 0.00000 0.00002 0.00000 0.00000 0.00003
|
|
51 15G-2 0.00002 0.00000 0.00000 0.00003 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 -0.00011 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00008 0.00000 0.00000 0.00015
|
|
55 15G-4 -0.00008 0.00000 0.00000 -0.00015 0.00000
|
|
56 2 H 1S 0.00000 0.00762 -0.00305 0.00000 0.01457
|
|
57 2S 0.00000 0.02010 -0.00823 0.00000 0.03841
|
|
58 3S 0.00000 0.02816 -0.00073 0.00000 0.05382
|
|
59 4S 0.00000 0.00810 -0.00121 0.00000 0.01548
|
|
60 5PX 0.00032 0.00000 0.00000 0.00061 0.00000
|
|
61 5PY 0.00000 -0.00058 0.00049 0.00000 -0.00111
|
|
62 5PZ 0.00000 0.00034 0.00032 0.00000 0.00065
|
|
63 6PX 0.00083 0.00000 0.00000 0.00158 0.00000
|
|
64 6PY 0.00000 -0.00190 0.00040 0.00000 -0.00364
|
|
65 6PZ 0.00000 0.00119 0.00142 0.00000 0.00228
|
|
66 7PX 0.00155 0.00000 0.00000 0.00296 0.00000
|
|
67 7PY 0.00000 -0.00233 -0.00221 0.00000 -0.00445
|
|
68 7PZ 0.00000 0.00112 0.00310 0.00000 0.00214
|
|
69 8D 0 0.00000 -0.00002 0.00014 0.00000 -0.00004
|
|
70 8D+1 0.00004 0.00000 0.00000 0.00007 0.00000
|
|
71 8D-1 0.00000 -0.00018 -0.00012 0.00000 -0.00034
|
|
72 8D+2 0.00000 -0.00015 0.00015 0.00000 -0.00028
|
|
73 8D-2 -0.00015 0.00000 0.00000 -0.00028 0.00000
|
|
74 9D 0 0.00000 -0.00021 0.00022 0.00000 -0.00040
|
|
75 9D+1 0.00010 0.00000 0.00000 0.00020 0.00000
|
|
76 9D-1 0.00000 -0.00050 -0.00055 0.00000 -0.00095
|
|
77 9D+2 0.00000 -0.00047 -0.00035 0.00000 -0.00089
|
|
78 9D-2 -0.00029 0.00000 0.00000 -0.00056 0.00000
|
|
79 10F 0 0.00000 -0.00005 -0.00005 0.00000 -0.00010
|
|
80 10F+1 -0.00002 0.00000 0.00000 -0.00003 0.00000
|
|
81 10F-1 0.00000 0.00000 -0.00010 0.00000 -0.00001
|
|
82 10F+2 0.00000 -0.00007 -0.00007 0.00000 -0.00014
|
|
83 10F-2 -0.00003 0.00000 0.00000 -0.00006 0.00000
|
|
84 10F+3 -0.00008 0.00000 0.00000 -0.00015 0.00000
|
|
85 10F-3 0.00000 0.00006 0.00002 0.00000 0.00011
|
|
86 3 H 1S 0.00660 -0.00381 -0.00305 0.01261 -0.00728
|
|
87 2S 0.01741 -0.01005 -0.00823 0.03327 -0.01921
|
|
88 3S 0.02439 -0.01408 -0.00073 0.04661 -0.02691
|
|
89 4S 0.00701 -0.00405 -0.00121 0.01340 -0.00774
|
|
90 5PX -0.00036 0.00039 0.00043 -0.00068 0.00075
|
|
91 5PY 0.00039 0.00009 -0.00025 0.00075 0.00018
|
|
92 5PZ 0.00030 -0.00017 0.00032 0.00057 -0.00033
|
|
93 6PX -0.00122 0.00118 0.00034 -0.00233 0.00226
|
|
94 6PY 0.00118 0.00015 -0.00020 0.00226 0.00028
|
|
95 6PZ 0.00103 -0.00060 0.00142 0.00197 -0.00114
|
|
96 7PX -0.00136 0.00168 -0.00192 -0.00259 0.00321
|
|
97 7PY 0.00168 0.00058 0.00111 0.00321 0.00111
|
|
98 7PZ 0.00097 -0.00056 0.00310 0.00185 -0.00107
|
|
99 8D 0 -0.00002 0.00001 0.00014 -0.00004 0.00002
|
|
100 8D+1 -0.00012 0.00009 -0.00010 -0.00024 0.00018
|
|
101 8D-1 0.00009 -0.00002 0.00006 0.00018 -0.00003
|
|
102 8D+2 0.00000 -0.00015 -0.00008 0.00000 -0.00028
|
|
103 8D-2 -0.00015 0.00000 0.00013 -0.00028 0.00000
|
|
104 9D 0 -0.00018 0.00010 0.00022 -0.00034 0.00020
|
|
105 9D+1 -0.00035 0.00026 -0.00047 -0.00067 0.00050
|
|
106 9D-1 0.00026 -0.00005 0.00027 0.00050 -0.00009
|
|
107 9D+2 0.00008 -0.00034 0.00017 0.00015 -0.00064
|
|
108 9D-2 -0.00042 0.00008 -0.00030 -0.00081 0.00015
|
|
109 10F 0 -0.00005 0.00003 -0.00005 -0.00009 0.00005
|
|
110 10F+1 -0.00001 -0.00001 -0.00009 -0.00001 -0.00001
|
|
111 10F-1 -0.00001 -0.00001 0.00005 -0.00001 -0.00003
|
|
112 10F+2 0.00002 -0.00004 0.00003 0.00004 -0.00008
|
|
113 10F-2 -0.00006 0.00002 -0.00006 -0.00012 0.00004
|
|
114 10F+3 0.00004 0.00007 0.00000 0.00008 0.00013
|
|
115 10F-3 0.00005 -0.00003 0.00002 0.00010 -0.00006
|
|
116 4 H 1S -0.00660 -0.00381 -0.00305 -0.01261 -0.00728
|
|
117 2S -0.01741 -0.01005 -0.00823 -0.03327 -0.01921
|
|
118 3S -0.02439 -0.01408 -0.00073 -0.04661 -0.02691
|
|
119 4S -0.00701 -0.00405 -0.00121 -0.01340 -0.00774
|
|
120 5PX -0.00036 -0.00039 -0.00043 -0.00068 -0.00075
|
|
121 5PY -0.00039 0.00009 -0.00025 -0.00075 0.00018
|
|
122 5PZ -0.00030 -0.00017 0.00032 -0.00057 -0.00033
|
|
123 6PX -0.00122 -0.00118 -0.00034 -0.00233 -0.00226
|
|
124 6PY -0.00118 0.00015 -0.00020 -0.00226 0.00028
|
|
125 6PZ -0.00103 -0.00060 0.00142 -0.00197 -0.00114
|
|
126 7PX -0.00136 -0.00168 0.00192 -0.00259 -0.00321
|
|
127 7PY -0.00168 0.00058 0.00111 -0.00321 0.00111
|
|
128 7PZ -0.00097 -0.00056 0.00310 -0.00185 -0.00107
|
|
129 8D 0 0.00002 0.00001 0.00014 0.00004 0.00002
|
|
130 8D+1 -0.00012 -0.00009 0.00010 -0.00024 -0.00018
|
|
131 8D-1 -0.00009 -0.00002 0.00006 -0.00018 -0.00003
|
|
132 8D+2 0.00000 -0.00015 -0.00008 0.00000 -0.00028
|
|
133 8D-2 -0.00015 0.00000 -0.00013 -0.00028 0.00000
|
|
134 9D 0 0.00018 0.00010 0.00022 0.00034 0.00020
|
|
135 9D+1 -0.00035 -0.00026 0.00047 -0.00067 -0.00050
|
|
136 9D-1 -0.00026 -0.00005 0.00027 -0.00050 -0.00009
|
|
137 9D+2 -0.00008 -0.00034 0.00017 -0.00015 -0.00064
|
|
138 9D-2 -0.00042 -0.00008 0.00030 -0.00081 -0.00015
|
|
139 10F 0 0.00005 0.00003 -0.00005 0.00009 0.00005
|
|
140 10F+1 -0.00001 0.00001 0.00009 -0.00001 0.00001
|
|
141 10F-1 0.00001 -0.00001 0.00005 0.00001 -0.00003
|
|
142 10F+2 -0.00002 -0.00004 0.00003 -0.00004 -0.00008
|
|
143 10F-2 -0.00006 -0.00002 0.00006 -0.00012 -0.00004
|
|
144 10F+3 0.00004 -0.00007 0.00000 0.00008 -0.00013
|
|
145 10F-3 -0.00005 -0.00003 0.00002 -0.00010 -0.00006
|
|
11 12 13 14 15
|
|
11 7PZ 0.07866
|
|
12 8PX 0.00000 0.07526
|
|
13 8PY 0.00000 0.00000 0.07526
|
|
14 8PZ 0.10724 0.00000 0.00000 0.14626
|
|
15 9PX 0.00000 0.02980 0.00000 0.00000 0.01180
|
|
16 9PY 0.00000 0.00000 0.02980 0.00000 0.00000
|
|
17 9PZ 0.09142 0.00000 0.00000 0.12498 0.00000
|
|
18 10D 0 -0.00043 0.00000 0.00000 -0.00059 0.00000
|
|
19 10D+1 0.00000 -0.00124 0.00000 0.00000 -0.00049
|
|
20 10D-1 0.00000 0.00000 -0.00124 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.00101 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.00101 0.00000 0.00000 -0.00040
|
|
23 11D 0 -0.00111 0.00000 0.00000 -0.00156 0.00000
|
|
24 11D+1 0.00000 -0.00426 0.00000 0.00000 -0.00169
|
|
25 11D-1 0.00000 0.00000 -0.00426 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.00311 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.00311 0.00000 0.00000 -0.00123
|
|
28 12D 0 -0.00393 0.00000 0.00000 -0.00538 0.00000
|
|
29 12D+1 0.00000 -0.00484 0.00000 0.00000 -0.00192
|
|
30 12D-1 0.00000 0.00000 -0.00484 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.00268 0.00000 0.00000
|
|
32 12D-2 0.00000 -0.00268 0.00000 0.00000 -0.00106
|
|
33 13F 0 -0.00045 0.00000 0.00000 -0.00061 0.00000
|
|
34 13F+1 0.00000 -0.00020 0.00000 0.00000 -0.00008
|
|
35 13F-1 0.00000 0.00000 -0.00020 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00032 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00032 0.00000 0.00000 0.00013
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00030 0.00000 0.00000 0.00040 0.00000
|
|
40 14F 0 -0.00142 0.00000 0.00000 -0.00192 0.00000
|
|
41 14F+1 0.00000 -0.00044 0.00000 0.00000 -0.00017
|
|
42 14F-1 0.00000 0.00000 -0.00044 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00022 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00022 0.00000 0.00000 0.00009
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00054 0.00000 0.00000 0.00071 0.00000
|
|
47 15G 0 0.00020 0.00000 0.00000 0.00027 0.00000
|
|
48 15G+1 0.00000 0.00017 0.00000 0.00000 0.00007
|
|
49 15G-1 0.00000 0.00000 0.00017 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00004 0.00000 0.00000 0.00001
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 -0.00021 0.00000 0.00000 -0.00028 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00018 0.00000 0.00000
|
|
55 15G-4 0.00000 -0.00018 0.00000 0.00000 -0.00007
|
|
56 2 H 1S -0.00595 0.00000 0.01709 -0.00789 0.00000
|
|
57 2S -0.01602 0.00000 0.04508 -0.02131 0.00000
|
|
58 3S -0.00164 0.00000 0.06316 -0.00173 0.00000
|
|
59 4S -0.00234 0.00000 0.01816 -0.00316 0.00000
|
|
60 5PX 0.00000 0.00071 0.00000 0.00000 0.00028
|
|
61 5PY 0.00096 0.00000 -0.00131 0.00128 0.00000
|
|
62 5PZ 0.00060 0.00000 0.00077 0.00083 0.00000
|
|
63 6PX 0.00000 0.00186 0.00000 0.00000 0.00074
|
|
64 6PY 0.00079 0.00000 -0.00427 0.00101 0.00000
|
|
65 6PZ 0.00270 0.00000 0.00268 0.00372 0.00000
|
|
66 7PX 0.00000 0.00348 0.00000 0.00000 0.00138
|
|
67 7PY -0.00421 0.00000 -0.00522 -0.00581 0.00000
|
|
68 7PZ 0.00592 0.00000 0.00251 0.00810 0.00000
|
|
69 8D 0 0.00027 0.00000 -0.00005 0.00036 0.00000
|
|
70 8D+1 0.00000 0.00009 0.00000 0.00000 0.00003
|
|
71 8D-1 -0.00022 0.00000 -0.00040 -0.00031 0.00000
|
|
72 8D+2 0.00029 0.00000 -0.00033 0.00039 0.00000
|
|
73 8D-2 0.00000 -0.00033 0.00000 0.00000 -0.00013
|
|
74 9D 0 0.00042 0.00000 -0.00046 0.00057 0.00000
|
|
75 9D+1 0.00000 0.00023 0.00000 0.00000 0.00009
|
|
76 9D-1 -0.00104 0.00000 -0.00112 -0.00143 0.00000
|
|
77 9D+2 -0.00066 0.00000 -0.00105 -0.00092 0.00000
|
|
78 9D-2 0.00000 -0.00065 0.00000 0.00000 -0.00026
|
|
79 10F 0 -0.00010 0.00000 -0.00012 -0.00013 0.00000
|
|
80 10F+1 0.00000 -0.00004 0.00000 0.00000 -0.00002
|
|
81 10F-1 -0.00020 0.00000 -0.00001 -0.00027 0.00000
|
|
82 10F+2 -0.00013 0.00000 -0.00017 -0.00017 0.00000
|
|
83 10F-2 0.00000 -0.00007 0.00000 0.00000 -0.00003
|
|
84 10F+3 0.00000 -0.00018 0.00000 0.00000 -0.00007
|
|
85 10F-3 0.00005 0.00000 0.00013 0.00006 0.00000
|
|
86 3 H 1S -0.00595 0.01480 -0.00855 -0.00789 0.00586
|
|
87 2S -0.01602 0.03904 -0.02254 -0.02131 0.01546
|
|
88 3S -0.00164 0.05470 -0.03158 -0.00173 0.02166
|
|
89 4S -0.00234 0.01573 -0.00908 -0.00316 0.00623
|
|
90 5PX 0.00083 -0.00080 0.00087 0.00111 -0.00032
|
|
91 5PY -0.00048 0.00087 0.00021 -0.00064 0.00035
|
|
92 5PZ 0.00060 0.00066 -0.00038 0.00083 0.00026
|
|
93 6PX 0.00068 -0.00274 0.00265 0.00087 -0.00108
|
|
94 6PY -0.00039 0.00265 0.00033 -0.00050 0.00105
|
|
95 6PZ 0.00270 0.00232 -0.00134 0.00372 0.00092
|
|
96 7PX -0.00364 -0.00304 0.00377 -0.00503 -0.00120
|
|
97 7PY 0.00210 0.00377 0.00130 0.00291 0.00149
|
|
98 7PZ 0.00592 0.00217 -0.00125 0.00810 0.00086
|
|
99 8D 0 0.00027 -0.00004 0.00003 0.00036 -0.00002
|
|
100 8D+1 -0.00019 -0.00028 0.00021 -0.00027 -0.00011
|
|
101 8D-1 0.00011 0.00021 -0.00004 0.00015 0.00008
|
|
102 8D+2 -0.00015 0.00000 -0.00033 -0.00020 0.00000
|
|
103 8D-2 0.00025 -0.00033 0.00000 0.00034 -0.00013
|
|
104 9D 0 0.00042 -0.00040 0.00023 0.00057 -0.00016
|
|
105 9D+1 -0.00090 -0.00078 0.00059 -0.00124 -0.00031
|
|
106 9D-1 0.00052 0.00059 -0.00011 0.00071 0.00023
|
|
107 9D+2 0.00033 0.00017 -0.00075 0.00046 0.00007
|
|
108 9D-2 -0.00057 -0.00095 0.00017 -0.00079 -0.00038
|
|
109 10F 0 -0.00010 -0.00010 0.00006 -0.00013 -0.00004
|
|
110 10F+1 -0.00017 -0.00002 -0.00001 -0.00023 -0.00001
|
|
111 10F-1 0.00010 -0.00001 -0.00003 0.00013 -0.00001
|
|
112 10F+2 0.00006 0.00004 -0.00010 0.00009 0.00002
|
|
113 10F-2 -0.00011 -0.00014 0.00004 -0.00015 -0.00006
|
|
114 10F+3 0.00000 0.00009 0.00016 0.00000 0.00004
|
|
115 10F-3 0.00005 0.00011 -0.00006 0.00006 0.00004
|
|
116 4 H 1S -0.00595 -0.01480 -0.00855 -0.00789 -0.00586
|
|
117 2S -0.01602 -0.03904 -0.02254 -0.02131 -0.01546
|
|
118 3S -0.00164 -0.05470 -0.03158 -0.00173 -0.02166
|
|
119 4S -0.00234 -0.01573 -0.00908 -0.00316 -0.00623
|
|
120 5PX -0.00083 -0.00080 -0.00087 -0.00111 -0.00032
|
|
121 5PY -0.00048 -0.00087 0.00021 -0.00064 -0.00035
|
|
122 5PZ 0.00060 -0.00066 -0.00038 0.00083 -0.00026
|
|
123 6PX -0.00068 -0.00274 -0.00265 -0.00087 -0.00108
|
|
124 6PY -0.00039 -0.00265 0.00033 -0.00050 -0.00105
|
|
125 6PZ 0.00270 -0.00232 -0.00134 0.00372 -0.00092
|
|
126 7PX 0.00364 -0.00304 -0.00377 0.00503 -0.00120
|
|
127 7PY 0.00210 -0.00377 0.00130 0.00291 -0.00149
|
|
128 7PZ 0.00592 -0.00217 -0.00125 0.00810 -0.00086
|
|
129 8D 0 0.00027 0.00004 0.00003 0.00036 0.00002
|
|
130 8D+1 0.00019 -0.00028 -0.00021 0.00027 -0.00011
|
|
131 8D-1 0.00011 -0.00021 -0.00004 0.00015 -0.00008
|
|
132 8D+2 -0.00015 0.00000 -0.00033 -0.00020 0.00000
|
|
133 8D-2 -0.00025 -0.00033 0.00000 -0.00034 -0.00013
|
|
134 9D 0 0.00042 0.00040 0.00023 0.00057 0.00016
|
|
135 9D+1 0.00090 -0.00078 -0.00059 0.00124 -0.00031
|
|
136 9D-1 0.00052 -0.00059 -0.00011 0.00071 -0.00023
|
|
137 9D+2 0.00033 -0.00017 -0.00075 0.00046 -0.00007
|
|
138 9D-2 0.00057 -0.00095 -0.00017 0.00079 -0.00038
|
|
139 10F 0 -0.00010 0.00010 0.00006 -0.00013 0.00004
|
|
140 10F+1 0.00017 -0.00002 0.00001 0.00023 -0.00001
|
|
141 10F-1 0.00010 0.00001 -0.00003 0.00013 0.00001
|
|
142 10F+2 0.00006 -0.00004 -0.00010 0.00009 -0.00002
|
|
143 10F-2 0.00011 -0.00014 -0.00004 0.00015 -0.00006
|
|
144 10F+3 0.00000 0.00009 -0.00016 0.00000 0.00004
|
|
145 10F-3 0.00005 -0.00011 -0.00006 0.00006 -0.00004
|
|
16 17 18 19 20
|
|
16 9PY 0.01180
|
|
17 9PZ 0.00000 0.10840
|
|
18 10D 0 0.00000 -0.00053 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00002
|
|
20 10D-1 -0.00049 0.00000 0.00000 0.00000 0.00002
|
|
21 10D+2 -0.00040 0.00000 0.00000 0.00000 0.00002
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
23 11D 0 0.00000 -0.00155 0.00001 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
25 11D-1 -0.00169 0.00000 0.00000 0.00000 0.00007
|
|
26 11D+2 -0.00123 0.00000 0.00000 0.00000 0.00005
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
28 12D 0 0.00000 -0.00472 0.00002 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
30 12D-1 -0.00192 0.00000 0.00000 0.00000 0.00008
|
|
31 12D+2 -0.00106 0.00000 0.00000 0.00000 0.00004
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
33 13F 0 0.00000 -0.00048 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.00008 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00013 0.00000 0.00000 0.00000 -0.00001
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00028 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.00154 0.00001 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
42 14F-1 -0.00017 0.00000 0.00000 0.00000 0.00001
|
|
43 14F+2 0.00009 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00048 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00022 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00007 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 -0.00022 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00007 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00677 -0.00550 0.00001 0.00000 -0.00028
|
|
57 2S 0.01785 -0.01522 0.00003 0.00000 -0.00074
|
|
58 3S 0.02501 0.00131 -0.00005 0.00000 -0.00104
|
|
59 4S 0.00719 -0.00257 0.00001 0.00000 -0.00030
|
|
60 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
61 5PY -0.00052 0.00092 0.00000 0.00000 0.00002
|
|
62 5PZ 0.00030 0.00078 0.00000 0.00000 -0.00001
|
|
63 6PX 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
64 6PY -0.00169 0.00048 0.00000 0.00000 0.00007
|
|
65 6PZ 0.00106 0.00338 -0.00002 0.00000 -0.00004
|
|
66 7PX 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
67 7PY -0.00207 -0.00535 0.00003 0.00000 0.00009
|
|
68 7PZ 0.00099 0.00707 -0.00004 0.00000 -0.00004
|
|
69 8D 0 -0.00002 0.00029 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 -0.00016 -0.00030 0.00000 0.00000 0.00001
|
|
72 8D+2 -0.00013 0.00029 0.00000 0.00000 0.00001
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
74 9D 0 -0.00018 0.00047 0.00000 0.00000 0.00001
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 -0.00044 -0.00128 0.00001 0.00000 0.00002
|
|
77 9D+2 -0.00042 -0.00085 0.00001 0.00000 0.00002
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
79 10F 0 -0.00005 -0.00012 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 -0.00022 0.00000 0.00000 0.00000
|
|
82 10F+2 -0.00007 -0.00016 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00005 0.00007 0.00000 0.00000 0.00000
|
|
86 3 H 1S -0.00338 -0.00550 0.00001 -0.00024 0.00014
|
|
87 2S -0.00893 -0.01522 0.00003 -0.00064 0.00037
|
|
88 3S -0.01251 0.00131 -0.00005 -0.00090 0.00052
|
|
89 4S -0.00360 -0.00257 0.00001 -0.00026 0.00015
|
|
90 5PX 0.00035 0.00079 0.00000 0.00001 -0.00001
|
|
91 5PY 0.00008 -0.00046 0.00000 -0.00001 0.00000
|
|
92 5PZ -0.00015 0.00078 0.00000 -0.00001 0.00001
|
|
93 6PX 0.00105 0.00042 0.00000 0.00005 -0.00004
|
|
94 6PY 0.00013 -0.00024 0.00000 -0.00004 -0.00001
|
|
95 6PZ -0.00053 0.00338 -0.00002 -0.00004 0.00002
|
|
96 7PX 0.00149 -0.00464 0.00003 0.00005 -0.00006
|
|
97 7PY 0.00052 0.00268 -0.00002 -0.00006 -0.00002
|
|
98 7PZ -0.00050 0.00707 -0.00004 -0.00004 0.00002
|
|
99 8D 0 0.00001 0.00029 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00008 -0.00026 0.00000 0.00000 0.00000
|
|
101 8D-1 -0.00001 0.00015 0.00000 0.00000 0.00000
|
|
102 8D+2 -0.00013 -0.00015 0.00000 0.00000 0.00001
|
|
103 8D-2 0.00000 0.00025 0.00000 0.00001 0.00000
|
|
104 9D 0 0.00009 0.00047 0.00000 0.00001 0.00000
|
|
105 9D+1 0.00023 -0.00111 0.00001 0.00001 -0.00001
|
|
106 9D-1 -0.00004 0.00064 0.00000 -0.00001 0.00000
|
|
107 9D+2 -0.00030 0.00043 0.00000 0.00000 0.00001
|
|
108 9D-2 0.00007 -0.00074 0.00000 0.00002 0.00000
|
|
109 10F 0 0.00002 -0.00012 0.00000 0.00000 0.00000
|
|
110 10F+1 -0.00001 -0.00019 0.00000 0.00000 0.00000
|
|
111 10F-1 -0.00001 0.00011 0.00000 0.00000 0.00000
|
|
112 10F+2 -0.00004 0.00008 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00002 -0.00014 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 -0.00003 0.00007 0.00000 0.00000 0.00000
|
|
116 4 H 1S -0.00338 -0.00550 0.00001 0.00024 0.00014
|
|
117 2S -0.00893 -0.01522 0.00003 0.00064 0.00037
|
|
118 3S -0.01251 0.00131 -0.00005 0.00090 0.00052
|
|
119 4S -0.00360 -0.00257 0.00001 0.00026 0.00015
|
|
120 5PX -0.00035 -0.00079 0.00000 0.00001 0.00001
|
|
121 5PY 0.00008 -0.00046 0.00000 0.00001 0.00000
|
|
122 5PZ -0.00015 0.00078 0.00000 0.00001 0.00001
|
|
123 6PX -0.00105 -0.00042 0.00000 0.00005 0.00004
|
|
124 6PY 0.00013 -0.00024 0.00000 0.00004 -0.00001
|
|
125 6PZ -0.00053 0.00338 -0.00002 0.00004 0.00002
|
|
126 7PX -0.00149 0.00464 -0.00003 0.00005 0.00006
|
|
127 7PY 0.00052 0.00268 -0.00002 0.00006 -0.00002
|
|
128 7PZ -0.00050 0.00707 -0.00004 0.00004 0.00002
|
|
129 8D 0 0.00001 0.00029 0.00000 0.00000 0.00000
|
|
130 8D+1 -0.00008 0.00026 0.00000 0.00000 0.00000
|
|
131 8D-1 -0.00001 0.00015 0.00000 0.00000 0.00000
|
|
132 8D+2 -0.00013 -0.00015 0.00000 0.00000 0.00001
|
|
133 8D-2 0.00000 -0.00025 0.00000 0.00001 0.00000
|
|
134 9D 0 0.00009 0.00047 0.00000 -0.00001 0.00000
|
|
135 9D+1 -0.00023 0.00111 -0.00001 0.00001 0.00001
|
|
136 9D-1 -0.00004 0.00064 0.00000 0.00001 0.00000
|
|
137 9D+2 -0.00030 0.00043 0.00000 0.00000 0.00001
|
|
138 9D-2 -0.00007 0.00074 0.00000 0.00002 0.00000
|
|
139 10F 0 0.00002 -0.00012 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00001 0.00019 0.00000 0.00000 0.00000
|
|
141 10F-1 -0.00001 0.00011 0.00000 0.00000 0.00000
|
|
142 10F+2 -0.00004 0.00008 0.00000 0.00000 0.00000
|
|
143 10F-2 -0.00002 0.00014 0.00000 0.00000 0.00000
|
|
144 10F+3 -0.00006 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 -0.00003 0.00007 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00001
|
|
22 10D-2 0.00000 0.00001
|
|
23 11D 0 0.00000 0.00000 0.00005
|
|
24 11D+1 0.00000 0.00006 0.00000 0.00024
|
|
25 11D-1 0.00006 0.00000 0.00000 0.00000 0.00024
|
|
26 11D+2 0.00004 0.00000 0.00000 0.00000 0.00018
|
|
27 11D-2 0.00000 0.00004 0.00000 0.00018 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00007 0.00000 0.00027 0.00000
|
|
30 12D-1 0.00007 0.00000 0.00000 0.00000 0.00027
|
|
31 12D+2 0.00004 0.00000 0.00000 0.00000 0.00015
|
|
32 12D-2 0.00000 0.00004 0.00000 0.00015 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00001 0.00000 0.00002 0.00000
|
|
42 14F-1 0.00001 0.00000 0.00000 0.00000 0.00002
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
56 2 H 1S -0.00023 0.00000 -0.00009 0.00000 -0.00097
|
|
57 2S -0.00061 0.00000 -0.00018 0.00000 -0.00255
|
|
58 3S -0.00085 0.00000 -0.00036 0.00000 -0.00357
|
|
59 4S -0.00024 0.00000 0.00002 0.00000 -0.00103
|
|
60 5PX 0.00000 -0.00001 0.00000 -0.00004 0.00000
|
|
61 5PY 0.00002 0.00000 0.00001 0.00000 0.00007
|
|
62 5PZ -0.00001 0.00000 -0.00002 0.00000 -0.00004
|
|
63 6PX 0.00000 -0.00003 0.00000 -0.00011 0.00000
|
|
64 6PY 0.00006 0.00000 0.00004 0.00000 0.00024
|
|
65 6PZ -0.00004 0.00000 -0.00007 0.00000 -0.00015
|
|
66 7PX 0.00000 -0.00005 0.00000 -0.00020 0.00000
|
|
67 7PY 0.00007 0.00000 0.00011 0.00000 0.00030
|
|
68 7PZ -0.00003 0.00000 -0.00011 0.00000 -0.00014
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00001 0.00000 0.00001 0.00000 0.00002
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
74 9D 0 0.00001 0.00000 0.00000 0.00000 0.00003
|
|
75 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
76 9D-1 0.00002 0.00000 0.00002 0.00000 0.00006
|
|
77 9D+2 0.00001 0.00000 0.00002 0.00000 0.00006
|
|
78 9D-2 0.00000 0.00001 0.00000 0.00004 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
86 3 H 1S 0.00012 -0.00020 -0.00009 -0.00084 0.00048
|
|
87 2S 0.00030 -0.00053 -0.00018 -0.00221 0.00128
|
|
88 3S 0.00042 -0.00074 -0.00036 -0.00309 0.00179
|
|
89 4S 0.00012 -0.00021 0.00002 -0.00089 0.00051
|
|
90 5PX -0.00001 0.00001 0.00001 0.00005 -0.00005
|
|
91 5PY 0.00000 -0.00001 -0.00001 -0.00005 -0.00001
|
|
92 5PZ 0.00001 -0.00001 -0.00002 -0.00004 0.00002
|
|
93 6PX -0.00004 0.00004 0.00004 0.00015 -0.00015
|
|
94 6PY 0.00000 -0.00004 -0.00002 -0.00015 -0.00002
|
|
95 6PZ 0.00002 -0.00003 -0.00007 -0.00013 0.00008
|
|
96 7PX -0.00005 0.00004 0.00010 0.00017 -0.00021
|
|
97 7PY -0.00002 -0.00005 -0.00006 -0.00021 -0.00007
|
|
98 7PZ 0.00002 -0.00003 -0.00011 -0.00012 0.00007
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00001 0.00002 -0.00001
|
|
101 8D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
104 9D 0 0.00000 0.00001 0.00000 0.00002 -0.00001
|
|
105 9D+1 -0.00001 0.00001 0.00002 0.00004 -0.00003
|
|
106 9D-1 0.00000 -0.00001 -0.00001 -0.00003 0.00001
|
|
107 9D+2 0.00001 0.00000 -0.00001 -0.00001 0.00004
|
|
108 9D-2 0.00000 0.00001 0.00002 0.00005 -0.00001
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
|
115 10F-3 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
116 4 H 1S 0.00012 0.00020 -0.00009 0.00084 0.00048
|
|
117 2S 0.00030 0.00053 -0.00018 0.00221 0.00128
|
|
118 3S 0.00042 0.00074 -0.00036 0.00309 0.00179
|
|
119 4S 0.00012 0.00021 0.00002 0.00089 0.00051
|
|
120 5PX 0.00001 0.00001 -0.00001 0.00005 0.00005
|
|
121 5PY 0.00000 0.00001 -0.00001 0.00005 -0.00001
|
|
122 5PZ 0.00001 0.00001 -0.00002 0.00004 0.00002
|
|
123 6PX 0.00004 0.00004 -0.00004 0.00015 0.00015
|
|
124 6PY 0.00000 0.00004 -0.00002 0.00015 -0.00002
|
|
125 6PZ 0.00002 0.00003 -0.00007 0.00013 0.00008
|
|
126 7PX 0.00005 0.00004 -0.00010 0.00017 0.00021
|
|
127 7PY -0.00002 0.00005 -0.00006 0.00021 -0.00007
|
|
128 7PZ 0.00002 0.00003 -0.00011 0.00012 0.00007
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 -0.00001 0.00002 0.00001
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
134 9D 0 0.00000 -0.00001 0.00000 -0.00002 -0.00001
|
|
135 9D+1 0.00001 0.00001 -0.00002 0.00004 0.00003
|
|
136 9D-1 0.00000 0.00001 -0.00001 0.00003 0.00001
|
|
137 9D+2 0.00001 0.00000 -0.00001 0.00001 0.00004
|
|
138 9D-2 0.00000 0.00001 -0.00002 0.00005 0.00001
|
|
139 10F 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 -0.00001 0.00001
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00013
|
|
27 11D-2 0.00000 0.00013
|
|
28 12D 0 0.00000 0.00000 0.00021
|
|
29 12D+1 0.00000 0.00020 0.00000 0.00031
|
|
30 12D-1 0.00020 0.00000 0.00000 0.00000 0.00031
|
|
31 12D+2 0.00011 0.00000 0.00000 0.00000 0.00017
|
|
32 12D-2 0.00000 0.00011 0.00000 0.00017 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00001 0.00000 0.00001 0.00000
|
|
35 13F-1 0.00001 0.00000 0.00000 0.00000 0.00001
|
|
36 13F+2 -0.00001 0.00000 0.00000 0.00000 -0.00002
|
|
37 13F-2 0.00000 -0.00001 0.00000 -0.00002 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00002 0.00000 0.00003 0.00000
|
|
42 14F-1 0.00002 0.00000 0.00000 0.00000 0.00003
|
|
43 14F+2 -0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
44 14F-2 0.00000 -0.00001 0.00000 -0.00001 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
48 15G+1 0.00000 -0.00001 0.00000 -0.00001 0.00000
|
|
49 15G-1 -0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
54 15G+4 -0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
55 15G-4 0.00000 0.00001 0.00000 0.00001 0.00000
|
|
56 2 H 1S -0.00071 0.00000 0.00020 0.00000 -0.00110
|
|
57 2S -0.00186 0.00000 0.00056 0.00000 -0.00290
|
|
58 3S -0.00261 0.00000 -0.00015 0.00000 -0.00406
|
|
59 4S -0.00075 0.00000 0.00011 0.00000 -0.00117
|
|
60 5PX 0.00000 -0.00003 0.00000 -0.00005 0.00000
|
|
61 5PY 0.00005 0.00000 -0.00003 0.00000 0.00008
|
|
62 5PZ -0.00003 0.00000 -0.00004 0.00000 -0.00005
|
|
63 6PX 0.00000 -0.00008 0.00000 -0.00012 0.00000
|
|
64 6PY 0.00018 0.00000 -0.00001 0.00000 0.00027
|
|
65 6PZ -0.00011 0.00000 -0.00015 0.00000 -0.00017
|
|
66 7PX 0.00000 -0.00014 0.00000 -0.00022 0.00000
|
|
67 7PY 0.00022 0.00000 0.00024 0.00000 0.00034
|
|
68 7PZ -0.00010 0.00000 -0.00031 0.00000 -0.00016
|
|
69 8D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
71 8D-1 0.00002 0.00000 0.00001 0.00000 0.00003
|
|
72 8D+2 0.00001 0.00000 -0.00001 0.00000 0.00002
|
|
73 8D-2 0.00000 0.00001 0.00000 0.00002 0.00000
|
|
74 9D 0 0.00002 0.00000 -0.00002 0.00000 0.00003
|
|
75 9D+1 0.00000 -0.00001 0.00000 -0.00001 0.00000
|
|
76 9D-1 0.00005 0.00000 0.00006 0.00000 0.00007
|
|
77 9D+2 0.00004 0.00000 0.00004 0.00000 0.00007
|
|
78 9D-2 0.00000 0.00003 0.00000 0.00004 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
82 10F+2 0.00001 0.00000 0.00001 0.00000 0.00001
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00001 0.00000 0.00001 0.00000
|
|
85 10F-3 -0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
86 3 H 1S 0.00035 -0.00061 0.00020 -0.00095 0.00055
|
|
87 2S 0.00093 -0.00161 0.00056 -0.00251 0.00145
|
|
88 3S 0.00130 -0.00226 -0.00015 -0.00352 0.00203
|
|
89 4S 0.00037 -0.00065 0.00011 -0.00101 0.00058
|
|
90 5PX -0.00004 0.00003 -0.00003 0.00005 -0.00006
|
|
91 5PY -0.00001 -0.00004 0.00002 -0.00006 -0.00001
|
|
92 5PZ 0.00002 -0.00003 -0.00004 -0.00004 0.00002
|
|
93 6PX -0.00011 0.00011 -0.00001 0.00018 -0.00017
|
|
94 6PY -0.00001 -0.00011 0.00000 -0.00017 -0.00002
|
|
95 6PZ 0.00006 -0.00010 -0.00015 -0.00015 0.00009
|
|
96 7PX -0.00016 0.00013 0.00021 0.00020 -0.00024
|
|
97 7PY -0.00005 -0.00016 -0.00012 -0.00024 -0.00008
|
|
98 7PZ 0.00005 -0.00009 -0.00031 -0.00014 0.00008
|
|
99 8D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
100 8D+1 -0.00001 0.00001 0.00001 0.00002 -0.00001
|
|
101 8D-1 0.00000 -0.00001 -0.00001 -0.00001 0.00000
|
|
102 8D+2 0.00001 0.00000 0.00001 0.00000 0.00002
|
|
103 8D-2 0.00000 0.00001 -0.00001 0.00002 0.00000
|
|
104 9D 0 -0.00001 0.00002 -0.00002 0.00003 -0.00001
|
|
105 9D+1 -0.00002 0.00003 0.00005 0.00005 -0.00004
|
|
106 9D-1 0.00000 -0.00002 -0.00003 -0.00004 0.00001
|
|
107 9D+2 0.00003 -0.00001 -0.00002 -0.00001 0.00005
|
|
108 9D-2 -0.00001 0.00004 0.00003 0.00006 -0.00001
|
|
109 10F 0 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
113 10F-2 0.00000 0.00001 0.00001 0.00001 0.00000
|
|
114 10F+3 -0.00001 0.00000 0.00000 -0.00001 -0.00001
|
|
115 10F-3 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
116 4 H 1S 0.00035 0.00061 0.00020 0.00095 0.00055
|
|
117 2S 0.00093 0.00161 0.00056 0.00251 0.00145
|
|
118 3S 0.00130 0.00226 -0.00015 0.00352 0.00203
|
|
119 4S 0.00037 0.00065 0.00011 0.00101 0.00058
|
|
120 5PX 0.00004 0.00003 0.00003 0.00005 0.00006
|
|
121 5PY -0.00001 0.00004 0.00002 0.00006 -0.00001
|
|
122 5PZ 0.00002 0.00003 -0.00004 0.00004 0.00002
|
|
123 6PX 0.00011 0.00011 0.00001 0.00018 0.00017
|
|
124 6PY -0.00001 0.00011 0.00000 0.00017 -0.00002
|
|
125 6PZ 0.00006 0.00010 -0.00015 0.00015 0.00009
|
|
126 7PX 0.00016 0.00013 -0.00021 0.00020 0.00024
|
|
127 7PY -0.00005 0.00016 -0.00012 0.00024 -0.00008
|
|
128 7PZ 0.00005 0.00009 -0.00031 0.00014 0.00008
|
|
129 8D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
130 8D+1 0.00001 0.00001 -0.00001 0.00002 0.00001
|
|
131 8D-1 0.00000 0.00001 -0.00001 0.00001 0.00000
|
|
132 8D+2 0.00001 0.00000 0.00001 0.00000 0.00002
|
|
133 8D-2 0.00000 0.00001 0.00001 0.00002 0.00000
|
|
134 9D 0 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001
|
|
135 9D+1 0.00002 0.00003 -0.00005 0.00005 0.00004
|
|
136 9D-1 0.00000 0.00002 -0.00003 0.00004 0.00001
|
|
137 9D+2 0.00003 0.00001 -0.00002 0.00001 0.00005
|
|
138 9D-2 0.00001 0.00004 -0.00003 0.00006 0.00001
|
|
139 10F 0 0.00000 0.00000 0.00001 -0.00001 0.00000
|
|
140 10F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
143 10F-2 0.00000 0.00001 -0.00001 0.00001 0.00000
|
|
144 10F+3 0.00001 0.00000 0.00000 -0.00001 0.00001
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
31 32 33 34 35
|
|
31 12D+2 0.00010
|
|
32 12D-2 0.00000 0.00010
|
|
33 13F 0 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00001 0.00000 0.00000
|
|
35 13F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
49 15G-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.00061 0.00000 0.00006 0.00000 -0.00005
|
|
57 2S -0.00160 0.00000 0.00017 0.00000 -0.00012
|
|
58 3S -0.00225 0.00000 0.00008 0.00000 -0.00017
|
|
59 4S -0.00065 0.00000 0.00002 0.00000 -0.00005
|
|
60 5PX 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
61 5PY 0.00005 0.00000 -0.00001 0.00000 0.00000
|
|
62 5PZ -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
63 6PX 0.00000 -0.00007 0.00000 0.00000 0.00000
|
|
64 6PY 0.00015 0.00000 -0.00001 0.00000 0.00001
|
|
65 6PZ -0.00010 0.00000 -0.00001 0.00000 -0.00001
|
|
66 7PX 0.00000 -0.00012 0.00000 -0.00001 0.00000
|
|
67 7PY 0.00019 0.00000 0.00001 0.00000 0.00001
|
|
68 7PZ -0.00009 0.00000 -0.00003 0.00000 -0.00001
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
75 9D+1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S 0.00030 -0.00053 0.00006 -0.00004 0.00002
|
|
87 2S 0.00080 -0.00139 0.00017 -0.00010 0.00006
|
|
88 3S 0.00112 -0.00195 0.00008 -0.00015 0.00008
|
|
89 4S 0.00032 -0.00056 0.00002 -0.00004 0.00002
|
|
90 5PX -0.00003 0.00003 -0.00001 0.00000 0.00000
|
|
91 5PY -0.00001 -0.00003 0.00000 0.00000 0.00000
|
|
92 5PZ 0.00001 -0.00002 0.00000 0.00000 0.00000
|
|
93 6PX -0.00009 0.00010 -0.00001 0.00001 -0.00001
|
|
94 6PY -0.00001 -0.00009 0.00001 -0.00001 0.00000
|
|
95 6PZ 0.00005 -0.00008 -0.00001 -0.00001 0.00000
|
|
96 7PX -0.00013 0.00011 0.00001 0.00001 -0.00001
|
|
97 7PY -0.00005 -0.00013 -0.00001 -0.00001 0.00000
|
|
98 7PZ 0.00004 -0.00008 -0.00003 -0.00001 0.00000
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 -0.00001 0.00001 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
104 9D 0 -0.00001 0.00001 0.00000 0.00000 0.00000
|
|
105 9D+1 -0.00002 0.00003 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00003 -0.00001 0.00000 0.00000 0.00000
|
|
108 9D-2 -0.00001 0.00003 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
114 10F+3 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00030 0.00053 0.00006 0.00004 0.00002
|
|
117 2S 0.00080 0.00139 0.00017 0.00010 0.00006
|
|
118 3S 0.00112 0.00195 0.00008 0.00015 0.00008
|
|
119 4S 0.00032 0.00056 0.00002 0.00004 0.00002
|
|
120 5PX 0.00003 0.00003 0.00001 0.00000 0.00000
|
|
121 5PY -0.00001 0.00003 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00001 0.00002 0.00000 0.00000 0.00000
|
|
123 6PX 0.00009 0.00010 0.00001 0.00001 0.00001
|
|
124 6PY -0.00001 0.00009 0.00001 0.00001 0.00000
|
|
125 6PZ 0.00005 0.00008 -0.00001 0.00001 0.00000
|
|
126 7PX 0.00013 0.00011 -0.00001 0.00001 0.00001
|
|
127 7PY -0.00005 0.00013 -0.00001 0.00001 0.00000
|
|
128 7PZ 0.00004 0.00008 -0.00003 0.00001 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
134 9D 0 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00002 0.00003 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00003 0.00001 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00001 0.00003 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 13F+2 0.00000
|
|
37 13F-2 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00003
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00001 -0.00002
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00007 0.00000 0.00000 -0.00007 0.00018
|
|
57 2S 0.00019 0.00000 0.00000 -0.00017 0.00047
|
|
58 3S 0.00027 0.00000 0.00000 -0.00011 0.00020
|
|
59 4S 0.00008 0.00000 0.00000 -0.00001 0.00005
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY -0.00001 0.00000 0.00000 0.00001 -0.00003
|
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
63 6PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
64 6PY -0.00002 0.00000 0.00000 0.00002 -0.00004
|
|
65 6PZ 0.00001 0.00000 0.00000 0.00000 -0.00004
|
|
66 7PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
67 7PY -0.00002 0.00000 0.00000 0.00000 0.00005
|
|
68 7PZ 0.00001 0.00000 0.00000 0.00002 -0.00010
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S -0.00004 0.00006 0.00000 -0.00007 0.00018
|
|
87 2S -0.00010 0.00017 0.00000 -0.00017 0.00047
|
|
88 3S -0.00014 0.00024 0.00000 -0.00011 0.00020
|
|
89 4S -0.00004 0.00007 0.00000 -0.00001 0.00005
|
|
90 5PX 0.00000 0.00000 0.00000 0.00001 -0.00002
|
|
91 5PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
92 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
93 6PX 0.00001 -0.00001 0.00000 0.00001 -0.00003
|
|
94 6PY 0.00000 0.00001 0.00000 -0.00001 0.00002
|
|
95 6PZ -0.00001 0.00001 0.00000 0.00000 -0.00004
|
|
96 7PX 0.00002 -0.00001 0.00000 0.00000 0.00004
|
|
97 7PY 0.00001 0.00002 0.00000 0.00000 -0.00003
|
|
98 7PZ -0.00001 0.00001 0.00000 0.00002 -0.00010
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S -0.00004 -0.00006 0.00000 -0.00007 0.00018
|
|
117 2S -0.00010 -0.00017 0.00000 -0.00017 0.00047
|
|
118 3S -0.00014 -0.00024 0.00000 -0.00011 0.00020
|
|
119 4S -0.00004 -0.00007 0.00000 -0.00001 0.00005
|
|
120 5PX 0.00000 0.00000 0.00000 -0.00001 0.00002
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
123 6PX -0.00001 -0.00001 0.00000 -0.00001 0.00003
|
|
124 6PY 0.00000 -0.00001 0.00000 -0.00001 0.00002
|
|
125 6PZ -0.00001 -0.00001 0.00000 0.00000 -0.00004
|
|
126 7PX -0.00002 -0.00001 0.00000 0.00000 -0.00004
|
|
127 7PY 0.00001 -0.00002 0.00000 0.00000 -0.00003
|
|
128 7PZ -0.00001 -0.00001 0.00000 0.00002 -0.00010
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 14F+1 0.00000
|
|
42 14F-1 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 -0.00010 0.00005 0.00000 0.00000
|
|
57 2S 0.00000 -0.00026 0.00013 0.00000 0.00000
|
|
58 3S 0.00000 -0.00037 0.00019 0.00000 0.00000
|
|
59 4S 0.00000 -0.00011 0.00005 0.00000 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 6PX -0.00001 0.00000 0.00000 0.00001 0.00000
|
|
64 6PY 0.00000 0.00002 -0.00001 0.00000 0.00000
|
|
65 6PZ 0.00000 -0.00002 0.00001 0.00000 0.00000
|
|
66 7PX -0.00002 0.00000 0.00000 0.00001 0.00000
|
|
67 7PY 0.00000 0.00003 -0.00002 0.00000 0.00000
|
|
68 7PZ 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S -0.00009 0.00005 -0.00003 0.00004 0.00000
|
|
87 2S -0.00023 0.00013 -0.00007 0.00011 0.00000
|
|
88 3S -0.00032 0.00018 -0.00009 0.00016 0.00000
|
|
89 4S -0.00009 0.00005 -0.00003 0.00005 0.00000
|
|
90 5PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
91 5PY -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 6PX 0.00002 -0.00002 0.00001 -0.00001 0.00000
|
|
94 6PY -0.00002 0.00000 0.00000 0.00001 0.00000
|
|
95 6PZ -0.00001 0.00001 0.00000 0.00001 0.00000
|
|
96 7PX 0.00002 -0.00002 0.00001 -0.00001 0.00000
|
|
97 7PY -0.00002 -0.00001 0.00000 0.00001 0.00000
|
|
98 7PZ -0.00001 0.00001 0.00000 0.00001 0.00000
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00009 0.00005 -0.00003 -0.00004 0.00000
|
|
117 2S 0.00023 0.00013 -0.00007 -0.00011 0.00000
|
|
118 3S 0.00032 0.00018 -0.00009 -0.00016 0.00000
|
|
119 4S 0.00009 0.00005 -0.00003 -0.00005 0.00000
|
|
120 5PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
121 5PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00002 0.00002 -0.00001 -0.00001 0.00000
|
|
124 6PY 0.00002 0.00000 0.00000 -0.00001 0.00000
|
|
125 6PZ 0.00001 0.00001 0.00000 -0.00001 0.00000
|
|
126 7PX 0.00002 0.00002 -0.00001 -0.00001 0.00000
|
|
127 7PY 0.00002 -0.00001 0.00000 -0.00001 0.00000
|
|
128 7PZ 0.00001 0.00001 0.00000 -0.00001 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 14F-3 0.00001
|
|
47 15G 0 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.00013 -0.00002 0.00000 0.00004 0.00001
|
|
57 2S -0.00034 -0.00005 0.00000 0.00010 0.00002
|
|
58 3S -0.00022 -0.00001 0.00000 0.00015 0.00003
|
|
59 4S -0.00003 -0.00001 0.00000 0.00004 0.00001
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00003 0.00000 0.00000 -0.00001 0.00000
|
|
65 6PZ 0.00000 0.00001 0.00000 0.00001 0.00000
|
|
66 7PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
67 7PY 0.00000 -0.00001 0.00000 -0.00001 0.00000
|
|
68 7PZ 0.00003 0.00001 0.00000 0.00001 0.00000
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S -0.00013 -0.00002 0.00003 -0.00002 0.00000
|
|
87 2S -0.00034 -0.00005 0.00009 -0.00005 -0.00001
|
|
88 3S -0.00022 -0.00001 0.00013 -0.00007 -0.00002
|
|
89 4S -0.00003 -0.00001 0.00004 -0.00002 0.00000
|
|
90 5PX 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 6PX 0.00003 0.00000 -0.00001 0.00001 0.00000
|
|
94 6PY -0.00002 0.00000 0.00001 0.00000 0.00000
|
|
95 6PZ 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
96 7PX 0.00000 -0.00001 -0.00001 0.00001 0.00000
|
|
97 7PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
98 7PZ 0.00003 0.00001 0.00000 0.00000 0.00000
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S -0.00013 -0.00002 -0.00003 -0.00002 0.00000
|
|
117 2S -0.00034 -0.00005 -0.00009 -0.00005 -0.00001
|
|
118 3S -0.00022 -0.00001 -0.00013 -0.00007 -0.00002
|
|
119 4S -0.00003 -0.00001 -0.00004 -0.00002 0.00000
|
|
120 5PX -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX -0.00003 0.00000 -0.00001 -0.00001 0.00000
|
|
124 6PY -0.00002 0.00000 -0.00001 0.00000 0.00000
|
|
125 6PZ 0.00000 0.00001 -0.00001 0.00000 0.00000
|
|
126 7PX 0.00000 0.00001 -0.00001 -0.00001 0.00000
|
|
127 7PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
128 7PZ 0.00003 0.00001 0.00000 0.00000 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 15G-2 0.00000
|
|
52 15G+3 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00000 0.00003 0.00004 0.00000
|
|
57 2S 0.00000 0.00000 0.00008 0.00011 0.00000
|
|
58 3S 0.00000 0.00000 0.00004 0.00015 0.00000
|
|
59 4S 0.00000 0.00000 0.00001 0.00004 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 0.00000 -0.00001 -0.00001 0.00000
|
|
65 6PZ 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
67 7PY 0.00000 0.00000 0.00001 -0.00001 0.00000
|
|
68 7PZ 0.00000 0.00000 -0.00001 0.00001 0.00000
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S 0.00001 0.00000 0.00003 -0.00002 -0.00004
|
|
87 2S 0.00002 0.00000 0.00008 -0.00005 -0.00009
|
|
88 3S 0.00003 0.00000 0.00004 -0.00008 -0.00013
|
|
89 4S 0.00001 0.00000 0.00001 -0.00002 -0.00004
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 6PX 0.00000 0.00000 -0.00001 0.00001 0.00001
|
|
94 6PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
95 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
96 7PX 0.00000 0.00000 0.00001 0.00001 0.00001
|
|
97 7PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
98 7PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S -0.00001 0.00000 0.00003 -0.00002 0.00004
|
|
117 2S -0.00002 0.00000 0.00008 -0.00005 0.00009
|
|
118 3S -0.00003 0.00000 0.00004 -0.00008 0.00013
|
|
119 4S -0.00001 0.00000 0.00001 -0.00002 0.00004
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00000 0.00000 0.00001 -0.00001 0.00001
|
|
124 6PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
125 6PZ 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
126 7PX 0.00000 0.00000 -0.00001 -0.00001 0.00001
|
|
127 7PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
128 7PZ 0.00000 0.00000 -0.00001 0.00000 0.00001
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 2 H 1S 0.00527
|
|
57 2S 0.01370 0.03567
|
|
58 3S 0.01659 0.04328 0.05787
|
|
59 4S 0.00440 0.01159 0.01552 0.00446
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
61 5PY -0.00050 -0.00130 -0.00142 -0.00036 0.00000
|
|
62 5PZ 0.00019 0.00048 0.00076 0.00017 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
64 6PY -0.00131 -0.00340 -0.00425 -0.00108 0.00000
|
|
65 6PZ 0.00056 0.00144 0.00255 0.00058 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
67 7PY -0.00117 -0.00300 -0.00498 -0.00117 0.00000
|
|
68 7PZ 0.00024 0.00058 0.00225 0.00044 0.00000
|
|
69 8D 0 -0.00005 -0.00012 -0.00008 -0.00002 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 -0.00010 -0.00027 -0.00040 -0.00009 0.00000
|
|
72 8D+2 -0.00013 -0.00034 -0.00036 -0.00009 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 -0.00015 -0.00039 -0.00043 -0.00013 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 -0.00022 -0.00057 -0.00102 -0.00024 0.00000
|
|
77 9D+2 -0.00024 -0.00062 -0.00099 -0.00024 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
79 10F 0 -0.00003 -0.00007 -0.00011 -0.00003 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00002 0.00005 0.00001 0.00000 0.00000
|
|
82 10F+2 -0.00004 -0.00009 -0.00016 -0.00004 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00003 0.00009 0.00013 0.00003 0.00000
|
|
86 3 H 1S -0.00056 -0.00166 -0.00493 -0.00179 0.00014
|
|
87 2S -0.00166 -0.00483 -0.01348 -0.00473 0.00037
|
|
88 3S -0.00493 -0.01348 -0.02164 -0.00735 0.00052
|
|
89 4S -0.00179 -0.00473 -0.00735 -0.00211 0.00015
|
|
90 5PX 0.00002 0.00007 0.00045 0.00017 -0.00001
|
|
91 5PY 0.00015 0.00038 0.00034 0.00007 0.00001
|
|
92 5PZ -0.00007 -0.00021 -0.00020 -0.00010 0.00001
|
|
93 6PX 0.00030 0.00085 0.00165 0.00059 -0.00003
|
|
94 6PY 0.00025 0.00062 0.00061 0.00011 0.00003
|
|
95 6PZ -0.00035 -0.00097 -0.00082 -0.00039 0.00002
|
|
96 7PX 0.00087 0.00236 0.00264 0.00099 -0.00003
|
|
97 7PY 0.00029 0.00072 0.00140 0.00027 0.00004
|
|
98 7PZ -0.00061 -0.00167 -0.00090 -0.00047 0.00002
|
|
99 8D 0 -0.00003 -0.00007 -0.00002 0.00000 0.00000
|
|
100 8D+1 0.00004 0.00010 0.00012 0.00005 0.00000
|
|
101 8D-1 0.00000 -0.00001 0.00000 -0.00001 0.00000
|
|
102 8D+2 -0.00005 -0.00013 -0.00023 -0.00007 0.00000
|
|
103 8D-2 -0.00005 -0.00012 -0.00007 -0.00001 0.00000
|
|
104 9D 0 0.00001 0.00002 0.00016 0.00004 0.00000
|
|
105 9D+1 0.00016 0.00044 0.00042 0.00016 -0.00001
|
|
106 9D-1 -0.00004 -0.00011 -0.00005 -0.00004 0.00001
|
|
107 9D+2 -0.00017 -0.00045 -0.00058 -0.00019 0.00000
|
|
108 9D-2 0.00004 0.00011 0.00005 0.00005 -0.00001
|
|
109 10F 0 0.00002 0.00004 0.00004 0.00002 0.00000
|
|
110 10F+1 0.00001 0.00004 0.00000 0.00000 0.00000
|
|
111 10F-1 -0.00002 -0.00005 -0.00003 -0.00001 0.00000
|
|
112 10F+2 -0.00002 -0.00006 -0.00007 -0.00002 0.00000
|
|
113 10F-2 0.00001 0.00003 0.00002 0.00001 0.00000
|
|
114 10F+3 0.00004 0.00009 0.00013 0.00004 0.00000
|
|
115 10F-3 -0.00001 -0.00003 -0.00004 -0.00002 0.00000
|
|
116 4 H 1S -0.00056 -0.00166 -0.00493 -0.00179 -0.00014
|
|
117 2S -0.00166 -0.00483 -0.01348 -0.00473 -0.00037
|
|
118 3S -0.00493 -0.01348 -0.02164 -0.00735 -0.00052
|
|
119 4S -0.00179 -0.00473 -0.00735 -0.00211 -0.00015
|
|
120 5PX -0.00002 -0.00007 -0.00045 -0.00017 -0.00001
|
|
121 5PY 0.00015 0.00038 0.00034 0.00007 -0.00001
|
|
122 5PZ -0.00007 -0.00021 -0.00020 -0.00010 -0.00001
|
|
123 6PX -0.00030 -0.00085 -0.00165 -0.00059 -0.00003
|
|
124 6PY 0.00025 0.00062 0.00061 0.00011 -0.00003
|
|
125 6PZ -0.00035 -0.00097 -0.00082 -0.00039 -0.00002
|
|
126 7PX -0.00087 -0.00236 -0.00264 -0.00099 -0.00003
|
|
127 7PY 0.00029 0.00072 0.00140 0.00027 -0.00004
|
|
128 7PZ -0.00061 -0.00167 -0.00090 -0.00047 -0.00002
|
|
129 8D 0 -0.00003 -0.00007 -0.00002 0.00000 0.00000
|
|
130 8D+1 -0.00004 -0.00010 -0.00012 -0.00005 0.00000
|
|
131 8D-1 0.00000 -0.00001 0.00000 -0.00001 0.00000
|
|
132 8D+2 -0.00005 -0.00013 -0.00023 -0.00007 0.00000
|
|
133 8D-2 0.00005 0.00012 0.00007 0.00001 0.00000
|
|
134 9D 0 0.00001 0.00002 0.00016 0.00004 0.00000
|
|
135 9D+1 -0.00016 -0.00044 -0.00042 -0.00016 -0.00001
|
|
136 9D-1 -0.00004 -0.00011 -0.00005 -0.00004 -0.00001
|
|
137 9D+2 -0.00017 -0.00045 -0.00058 -0.00019 0.00000
|
|
138 9D-2 -0.00004 -0.00011 -0.00005 -0.00005 -0.00001
|
|
139 10F 0 0.00002 0.00004 0.00004 0.00002 0.00000
|
|
140 10F+1 -0.00001 -0.00004 0.00000 0.00000 0.00000
|
|
141 10F-1 -0.00002 -0.00005 -0.00003 -0.00001 0.00000
|
|
142 10F+2 -0.00002 -0.00006 -0.00007 -0.00002 0.00000
|
|
143 10F-2 -0.00001 -0.00003 -0.00002 -0.00001 0.00000
|
|
144 10F+3 -0.00004 -0.00009 -0.00013 -0.00004 0.00000
|
|
145 10F-3 -0.00001 -0.00003 -0.00004 -0.00002 0.00000
|
|
61 62 63 64 65
|
|
61 5PY 0.00005
|
|
62 5PZ -0.00001 0.00002
|
|
63 6PX 0.00000 0.00000 0.00005
|
|
64 6PY 0.00012 -0.00006 0.00000 0.00034
|
|
65 6PZ -0.00004 0.00006 0.00000 -0.00017 0.00021
|
|
66 7PX 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
67 7PY 0.00008 -0.00010 0.00000 0.00035 -0.00038
|
|
68 7PZ 0.00001 0.00008 0.00000 -0.00012 0.00031
|
|
69 8D 0 0.00001 0.00000 0.00000 0.00001 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00001 -0.00001 0.00000 0.00003 -0.00003
|
|
72 8D+2 0.00001 0.00000 0.00000 0.00003 -0.00001
|
|
73 8D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
74 9D 0 0.00001 0.00000 0.00000 0.00003 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
76 9D-1 0.00001 -0.00002 0.00000 0.00007 -0.00008
|
|
77 9D+2 0.00002 -0.00002 0.00000 0.00007 -0.00007
|
|
78 9D-2 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00001 -0.00001
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00001 -0.00001
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 -0.00001 0.00001
|
|
86 3 H 1S -0.00006 -0.00007 0.00037 0.00014 -0.00035
|
|
87 2S -0.00013 -0.00021 0.00096 0.00043 -0.00097
|
|
88 3S 0.00022 -0.00020 0.00135 0.00112 -0.00082
|
|
89 4S 0.00011 -0.00010 0.00039 0.00046 -0.00039
|
|
90 5PX 0.00001 0.00001 -0.00002 -0.00001 0.00004
|
|
91 5PY -0.00002 0.00000 0.00002 -0.00004 0.00000
|
|
92 5PZ 0.00001 0.00000 0.00002 0.00001 0.00002
|
|
93 6PX 0.00000 0.00002 -0.00007 -0.00007 0.00008
|
|
94 6PY -0.00003 0.00001 0.00007 -0.00007 0.00002
|
|
95 6PZ 0.00003 0.00002 0.00006 0.00005 0.00007
|
|
96 7PX -0.00007 -0.00001 -0.00008 -0.00017 -0.00004
|
|
97 7PY -0.00002 0.00004 0.00009 -0.00010 0.00014
|
|
98 7PZ 0.00008 0.00004 0.00005 0.00009 0.00018
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00001 0.00001
|
|
100 8D+1 0.00000 0.00000 -0.00001 -0.00001 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00001 -0.00001
|
|
103 8D-2 0.00001 0.00000 -0.00001 0.00001 0.00000
|
|
104 9D 0 0.00000 0.00000 -0.00001 -0.00001 0.00002
|
|
105 9D+1 -0.00002 0.00000 -0.00002 -0.00003 -0.00002
|
|
106 9D-1 0.00000 0.00000 0.00001 0.00000 0.00002
|
|
107 9D+2 0.00001 0.00000 0.00000 0.00004 -0.00001
|
|
108 9D-2 0.00000 -0.00001 -0.00002 0.00000 -0.00002
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 -0.00001 0.00001
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S -0.00006 -0.00007 -0.00037 0.00014 -0.00035
|
|
117 2S -0.00013 -0.00021 -0.00096 0.00043 -0.00097
|
|
118 3S 0.00022 -0.00020 -0.00135 0.00112 -0.00082
|
|
119 4S 0.00011 -0.00010 -0.00039 0.00046 -0.00039
|
|
120 5PX -0.00001 -0.00001 -0.00002 0.00001 -0.00004
|
|
121 5PY -0.00002 0.00000 -0.00002 -0.00004 0.00000
|
|
122 5PZ 0.00001 0.00000 -0.00002 0.00001 0.00002
|
|
123 6PX 0.00000 -0.00002 -0.00007 0.00007 -0.00008
|
|
124 6PY -0.00003 0.00001 -0.00007 -0.00007 0.00002
|
|
125 6PZ 0.00003 0.00002 -0.00006 0.00005 0.00007
|
|
126 7PX 0.00007 0.00001 -0.00008 0.00017 0.00004
|
|
127 7PY -0.00002 0.00004 -0.00009 -0.00010 0.00014
|
|
128 7PZ 0.00008 0.00004 -0.00005 0.00009 0.00018
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00001 0.00001
|
|
130 8D+1 0.00000 0.00000 -0.00001 0.00001 0.00000
|
|
131 8D-1 0.00000 0.00000 -0.00001 0.00000 0.00001
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00001 -0.00001
|
|
133 8D-2 -0.00001 0.00000 -0.00001 -0.00001 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00001 -0.00001 0.00002
|
|
135 9D+1 0.00002 0.00000 -0.00002 0.00003 0.00002
|
|
136 9D-1 0.00000 0.00000 -0.00001 0.00000 0.00002
|
|
137 9D+2 0.00001 0.00000 0.00000 0.00004 -0.00001
|
|
138 9D-2 0.00000 0.00001 -0.00002 0.00000 0.00002
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00001 -0.00001
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 7PX 0.00016
|
|
67 7PY 0.00000 0.00069
|
|
68 7PZ 0.00000 -0.00053 0.00055
|
|
69 8D 0 0.00000 -0.00001 0.00002 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00005 -0.00003 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00002 0.00001 0.00000 0.00000
|
|
73 8D-2 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
75 9D+1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00015 -0.00012 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00013 -0.00009 0.00000 0.00000
|
|
78 9D-2 -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00002 -0.00001 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00001 -0.00001 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00002 -0.00002 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
86 3 H 1S 0.00068 0.00061 -0.00061 -0.00003 0.00002
|
|
87 2S 0.00180 0.00169 -0.00167 -0.00007 0.00004
|
|
88 3S 0.00253 0.00158 -0.00090 -0.00002 0.00006
|
|
89 4S 0.00073 0.00072 -0.00047 0.00000 0.00002
|
|
90 5PX -0.00004 -0.00007 0.00008 0.00000 0.00000
|
|
91 5PY 0.00004 -0.00001 -0.00002 0.00000 0.00000
|
|
92 5PZ 0.00003 -0.00002 0.00004 0.00000 0.00000
|
|
93 6PX -0.00013 -0.00014 0.00011 0.00000 0.00000
|
|
94 6PY 0.00012 -0.00005 0.00000 0.00000 0.00000
|
|
95 6PZ 0.00011 -0.00010 0.00018 0.00001 0.00000
|
|
96 7PX -0.00014 0.00002 -0.00018 -0.00001 0.00000
|
|
97 7PY 0.00017 -0.00025 0.00022 0.00000 0.00000
|
|
98 7PZ 0.00010 -0.00027 0.00042 0.00002 0.00000
|
|
99 8D 0 0.00000 -0.00001 0.00002 0.00000 0.00000
|
|
100 8D+1 -0.00001 0.00000 -0.00001 0.00000 0.00000
|
|
101 8D-1 0.00001 -0.00001 0.00001 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00003 -0.00002 0.00000 0.00000
|
|
103 8D-2 -0.00002 0.00000 0.00002 0.00000 0.00000
|
|
104 9D 0 -0.00002 -0.00003 0.00004 0.00000 0.00000
|
|
105 9D+1 -0.00004 0.00002 -0.00005 0.00000 0.00000
|
|
106 9D-1 0.00003 -0.00003 0.00004 0.00000 0.00000
|
|
107 9D+2 0.00001 0.00003 0.00000 0.00000 0.00000
|
|
108 9D-2 -0.00004 0.00003 -0.00004 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00001 -0.00001 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 -0.00001 0.00001 -0.00001 0.00000 0.00000
|
|
114 10F+3 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
115 10F-3 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S -0.00068 0.00061 -0.00061 -0.00003 -0.00002
|
|
117 2S -0.00180 0.00169 -0.00167 -0.00007 -0.00004
|
|
118 3S -0.00253 0.00158 -0.00090 -0.00002 -0.00006
|
|
119 4S -0.00073 0.00072 -0.00047 0.00000 -0.00002
|
|
120 5PX -0.00004 0.00007 -0.00008 0.00000 0.00000
|
|
121 5PY -0.00004 -0.00001 -0.00002 0.00000 0.00000
|
|
122 5PZ -0.00003 -0.00002 0.00004 0.00000 0.00000
|
|
123 6PX -0.00013 0.00014 -0.00011 0.00000 0.00000
|
|
124 6PY -0.00012 -0.00005 0.00000 0.00000 0.00000
|
|
125 6PZ -0.00011 -0.00010 0.00018 0.00001 0.00000
|
|
126 7PX -0.00014 -0.00002 0.00018 0.00001 0.00000
|
|
127 7PY -0.00017 -0.00025 0.00022 0.00000 0.00000
|
|
128 7PZ -0.00010 -0.00027 0.00042 0.00002 0.00000
|
|
129 8D 0 0.00000 -0.00001 0.00002 0.00000 0.00000
|
|
130 8D+1 -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
131 8D-1 -0.00001 -0.00001 0.00001 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00003 -0.00002 0.00000 0.00000
|
|
133 8D-2 -0.00002 0.00000 -0.00002 0.00000 0.00000
|
|
134 9D 0 0.00002 -0.00003 0.00004 0.00000 0.00000
|
|
135 9D+1 -0.00004 -0.00002 0.00005 0.00000 0.00000
|
|
136 9D-1 -0.00003 -0.00003 0.00004 0.00000 0.00000
|
|
137 9D+2 -0.00001 0.00003 0.00000 0.00000 0.00000
|
|
138 9D-2 -0.00004 -0.00003 0.00004 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
140 10F+1 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 -0.00001 -0.00001 0.00001 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00001 -0.00001 0.00000 0.00000
|
|
145 10F-3 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 8D-1 0.00000
|
|
72 8D+2 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00001
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S 0.00003 -0.00002 -0.00006 0.00001 0.00005
|
|
87 2S 0.00009 -0.00004 -0.00017 0.00002 0.00012
|
|
88 3S 0.00011 0.00006 -0.00024 0.00016 0.00017
|
|
89 4S 0.00005 0.00003 -0.00007 0.00004 0.00005
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 6PX -0.00001 0.00000 0.00001 -0.00001 -0.00001
|
|
94 6PY -0.00001 -0.00001 -0.00001 -0.00001 0.00001
|
|
95 6PZ -0.00001 0.00001 -0.00001 0.00002 0.00001
|
|
96 7PX 0.00000 -0.00002 0.00001 -0.00004 -0.00001
|
|
97 7PY -0.00002 0.00000 -0.00002 0.00000 0.00001
|
|
98 7PZ -0.00001 0.00002 -0.00001 0.00004 0.00001
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00003 -0.00002 0.00006 0.00001 -0.00005
|
|
117 2S 0.00009 -0.00004 0.00017 0.00002 -0.00012
|
|
118 3S 0.00011 0.00006 0.00024 0.00016 -0.00017
|
|
119 4S 0.00005 0.00003 0.00007 0.00004 -0.00005
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00001 0.00000 0.00001 0.00001 -0.00001
|
|
124 6PY -0.00001 -0.00001 0.00001 -0.00001 -0.00001
|
|
125 6PZ -0.00001 0.00001 0.00001 0.00002 -0.00001
|
|
126 7PX 0.00000 0.00002 0.00001 0.00004 -0.00001
|
|
127 7PY -0.00002 0.00000 0.00002 0.00000 -0.00001
|
|
128 7PZ -0.00001 0.00002 0.00001 0.00004 -0.00001
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 9D-1 0.00003
|
|
77 9D+2 0.00003 0.00002
|
|
78 9D-2 0.00000 0.00000 0.00001
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S 0.00016 0.00011 -0.00013 0.00002 -0.00001
|
|
87 2S 0.00044 0.00032 -0.00034 0.00004 -0.00002
|
|
88 3S 0.00039 0.00033 -0.00047 0.00004 -0.00003
|
|
89 4S 0.00016 0.00014 -0.00014 0.00002 -0.00001
|
|
90 5PX -0.00002 -0.00001 0.00001 0.00000 0.00000
|
|
91 5PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
92 5PZ -0.00001 0.00000 -0.00001 0.00000 0.00000
|
|
93 6PX -0.00004 -0.00003 0.00002 0.00000 0.00000
|
|
94 6PY -0.00001 -0.00001 -0.00002 0.00000 0.00000
|
|
95 6PZ -0.00002 -0.00001 -0.00002 0.00000 0.00000
|
|
96 7PX 0.00001 -0.00001 0.00003 0.00000 0.00000
|
|
97 7PY -0.00005 -0.00004 -0.00003 -0.00001 0.00000
|
|
98 7PZ -0.00007 -0.00004 -0.00002 -0.00001 0.00000
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
105 9D+1 0.00001 0.00000 0.00001 0.00000 0.00000
|
|
106 9D-1 -0.00001 0.00000 -0.00001 0.00000 0.00000
|
|
107 9D+2 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00001 0.00001 0.00001 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00016 0.00011 0.00013 0.00002 0.00001
|
|
117 2S 0.00044 0.00032 0.00034 0.00004 0.00002
|
|
118 3S 0.00039 0.00033 0.00047 0.00004 0.00003
|
|
119 4S 0.00016 0.00014 0.00014 0.00002 0.00001
|
|
120 5PX 0.00002 0.00001 0.00001 0.00000 0.00000
|
|
121 5PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
122 5PZ -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
123 6PX 0.00004 0.00003 0.00002 0.00000 0.00000
|
|
124 6PY -0.00001 -0.00001 0.00002 0.00000 0.00000
|
|
125 6PZ -0.00002 -0.00001 0.00002 0.00000 0.00000
|
|
126 7PX -0.00001 0.00001 0.00003 0.00000 0.00000
|
|
127 7PY -0.00005 -0.00004 0.00003 -0.00001 0.00000
|
|
128 7PZ -0.00007 -0.00004 0.00002 -0.00001 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
135 9D+1 -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
136 9D-1 -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
137 9D+2 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
138 9D-2 -0.00001 -0.00001 0.00001 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 10F-1 0.00000
|
|
82 10F+2 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S 0.00002 0.00002 -0.00001 -0.00004 -0.00001
|
|
87 2S 0.00005 0.00006 -0.00004 -0.00009 -0.00003
|
|
88 3S 0.00002 0.00005 -0.00005 -0.00013 -0.00004
|
|
89 4S 0.00001 0.00002 -0.00001 -0.00004 -0.00002
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 6PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
94 6PY 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
95 6PZ -0.00001 0.00000 0.00000 -0.00001 0.00000
|
|
96 7PX 0.00001 0.00000 0.00000 0.00001 0.00000
|
|
97 7PY 0.00000 -0.00001 0.00000 -0.00001 0.00000
|
|
98 7PZ -0.00001 -0.00001 0.00000 -0.00001 0.00000
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00002 0.00002 0.00001 0.00004 -0.00001
|
|
117 2S 0.00005 0.00006 0.00004 0.00009 -0.00003
|
|
118 3S 0.00002 0.00005 0.00005 0.00013 -0.00004
|
|
119 4S 0.00001 0.00002 0.00001 0.00004 -0.00002
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
124 6PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
125 6PZ -0.00001 0.00000 0.00000 0.00001 0.00000
|
|
126 7PX -0.00001 0.00000 0.00000 0.00001 0.00000
|
|
127 7PY 0.00000 -0.00001 0.00000 0.00001 0.00000
|
|
128 7PZ -0.00001 -0.00001 0.00000 0.00001 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 3 H 1S 0.00527
|
|
87 2S 0.01370 0.03567
|
|
88 3S 0.01659 0.04328 0.05787
|
|
89 4S 0.00440 0.01159 0.01552 0.00446
|
|
90 5PX -0.00044 -0.00113 -0.00123 -0.00031 0.00004
|
|
91 5PY 0.00025 0.00065 0.00071 0.00018 -0.00002
|
|
92 5PZ 0.00019 0.00048 0.00076 0.00017 -0.00001
|
|
93 6PX -0.00114 -0.00295 -0.00368 -0.00094 0.00010
|
|
94 6PY 0.00066 0.00170 0.00212 0.00054 -0.00005
|
|
95 6PZ 0.00056 0.00144 0.00255 0.00058 -0.00003
|
|
96 7PX -0.00101 -0.00260 -0.00432 -0.00101 0.00007
|
|
97 7PY 0.00059 0.00150 0.00249 0.00058 -0.00002
|
|
98 7PZ 0.00024 0.00058 0.00225 0.00044 0.00001
|
|
99 8D 0 -0.00005 -0.00012 -0.00008 -0.00002 0.00001
|
|
100 8D+1 -0.00009 -0.00023 -0.00035 -0.00008 0.00001
|
|
101 8D-1 0.00005 0.00013 0.00020 0.00005 0.00000
|
|
102 8D+2 0.00007 0.00017 0.00018 0.00005 -0.00001
|
|
103 8D-2 -0.00011 -0.00029 -0.00031 -0.00008 0.00001
|
|
104 9D 0 -0.00015 -0.00039 -0.00043 -0.00013 0.00001
|
|
105 9D+1 -0.00019 -0.00049 -0.00089 -0.00021 0.00001
|
|
106 9D-1 0.00011 0.00029 0.00051 0.00012 0.00000
|
|
107 9D+2 0.00012 0.00031 0.00050 0.00012 -0.00001
|
|
108 9D-2 -0.00021 -0.00054 -0.00086 -0.00021 0.00001
|
|
109 10F 0 -0.00003 -0.00007 -0.00011 -0.00003 0.00000
|
|
110 10F+1 0.00002 0.00004 0.00001 0.00000 0.00000
|
|
111 10F-1 -0.00001 -0.00002 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00002 0.00005 0.00008 0.00002 0.00000
|
|
113 10F-2 -0.00003 -0.00008 -0.00014 -0.00003 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00003 0.00009 0.00013 0.00003 0.00000
|
|
116 4 H 1S -0.00056 -0.00166 -0.00493 -0.00179 -0.00012
|
|
117 2S -0.00166 -0.00483 -0.01348 -0.00473 -0.00030
|
|
118 3S -0.00493 -0.01348 -0.02164 -0.00735 -0.00007
|
|
119 4S -0.00179 -0.00473 -0.00735 -0.00211 0.00002
|
|
120 5PX 0.00012 0.00030 0.00007 -0.00002 -0.00002
|
|
121 5PY -0.00009 -0.00026 -0.00056 -0.00019 0.00000
|
|
122 5PZ -0.00007 -0.00021 -0.00020 -0.00010 0.00000
|
|
123 6PX 0.00006 0.00011 -0.00030 -0.00021 -0.00004
|
|
124 6PY -0.00039 -0.00105 -0.00173 -0.00057 0.00001
|
|
125 6PZ -0.00035 -0.00097 -0.00082 -0.00039 0.00002
|
|
126 7PX -0.00018 -0.00056 -0.00011 -0.00026 -0.00001
|
|
127 7PY -0.00090 -0.00241 -0.00298 -0.00099 0.00006
|
|
128 7PZ -0.00061 -0.00167 -0.00090 -0.00047 0.00006
|
|
129 8D 0 -0.00003 -0.00007 -0.00002 0.00000 0.00000
|
|
130 8D+1 -0.00002 -0.00006 -0.00006 -0.00004 0.00000
|
|
131 8D-1 -0.00003 -0.00009 -0.00011 -0.00004 0.00000
|
|
132 8D+2 0.00006 0.00017 0.00018 0.00004 -0.00001
|
|
133 8D-2 -0.00002 -0.00005 -0.00017 -0.00006 0.00000
|
|
134 9D 0 0.00001 0.00002 0.00016 0.00004 0.00000
|
|
135 9D+1 -0.00012 -0.00032 -0.00025 -0.00012 0.00001
|
|
136 9D-1 -0.00012 -0.00032 -0.00034 -0.00012 0.00001
|
|
137 9D+2 0.00005 0.00013 0.00025 0.00005 -0.00001
|
|
138 9D-2 -0.00016 -0.00045 -0.00052 -0.00019 0.00001
|
|
139 10F 0 0.00002 0.00004 0.00004 0.00002 0.00000
|
|
140 10F+1 -0.00002 -0.00006 -0.00003 -0.00001 0.00000
|
|
141 10F-1 0.00000 -0.00001 0.00002 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
143 10F-2 -0.00002 -0.00007 -0.00007 -0.00003 0.00000
|
|
144 10F+3 0.00004 0.00009 0.00013 0.00004 0.00000
|
|
145 10F-3 -0.00001 -0.00003 -0.00004 -0.00002 0.00000
|
|
91 92 93 94 95
|
|
91 5PY 0.00002
|
|
92 5PZ 0.00001 0.00002
|
|
93 6PX -0.00005 -0.00005 0.00026
|
|
94 6PY 0.00004 0.00003 -0.00013 0.00012
|
|
95 6PZ 0.00002 0.00006 -0.00015 0.00009 0.00021
|
|
96 7PX -0.00002 -0.00009 0.00028 -0.00011 -0.00033
|
|
97 7PY 0.00005 0.00005 -0.00011 0.00015 0.00019
|
|
98 7PZ -0.00001 0.00008 -0.00010 0.00006 0.00031
|
|
99 8D 0 0.00000 0.00000 0.00001 -0.00001 0.00000
|
|
100 8D+1 0.00000 -0.00001 0.00002 -0.00001 -0.00002
|
|
101 8D-1 0.00000 0.00000 -0.00001 0.00001 0.00001
|
|
102 8D+2 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
103 8D-2 -0.00001 0.00000 0.00002 -0.00002 -0.00001
|
|
104 9D 0 -0.00001 0.00000 0.00003 -0.00002 0.00000
|
|
105 9D+1 0.00000 -0.00002 0.00005 -0.00003 -0.00007
|
|
106 9D-1 0.00000 0.00001 -0.00003 0.00002 0.00004
|
|
107 9D+2 0.00000 0.00001 -0.00004 0.00001 0.00003
|
|
108 9D-2 -0.00001 -0.00002 0.00005 -0.00004 -0.00006
|
|
109 10F 0 0.00000 0.00000 0.00001 0.00000 -0.00001
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 -0.00001 0.00000 0.00001
|
|
113 10F-2 0.00000 0.00000 0.00001 -0.00001 -0.00001
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 -0.00001 0.00000 0.00001
|
|
116 4 H 1S -0.00009 -0.00007 -0.00006 -0.00039 -0.00035
|
|
117 2S -0.00026 -0.00021 -0.00011 -0.00105 -0.00097
|
|
118 3S -0.00056 -0.00020 0.00030 -0.00173 -0.00082
|
|
119 4S -0.00019 -0.00010 0.00021 -0.00057 -0.00039
|
|
120 5PX 0.00000 0.00000 -0.00004 -0.00001 -0.00002
|
|
121 5PY 0.00000 -0.00001 0.00002 -0.00002 -0.00004
|
|
122 5PZ -0.00001 0.00000 0.00000 -0.00002 0.00002
|
|
123 6PX -0.00002 0.00000 -0.00007 -0.00007 -0.00002
|
|
124 6PY -0.00002 -0.00002 0.00007 -0.00007 -0.00008
|
|
125 6PZ -0.00004 0.00002 0.00002 -0.00008 0.00007
|
|
126 7PX -0.00005 0.00004 -0.00006 -0.00010 0.00014
|
|
127 7PY -0.00004 -0.00001 0.00016 -0.00011 -0.00004
|
|
128 7PZ -0.00006 0.00004 0.00005 -0.00009 0.00018
|
|
129 8D 0 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
130 8D+1 0.00000 0.00000 0.00000 -0.00001 0.00001
|
|
131 8D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
132 8D+2 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00001 0.00002
|
|
135 9D+1 -0.00001 0.00001 0.00000 -0.00003 0.00002
|
|
136 9D-1 -0.00001 0.00000 0.00002 -0.00002 0.00001
|
|
137 9D+2 0.00000 0.00001 -0.00002 -0.00001 0.00002
|
|
138 9D-2 -0.00001 0.00000 0.00002 -0.00003 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 -0.00001 0.00000 0.00001
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 7PX 0.00056
|
|
97 7PY -0.00023 0.00029
|
|
98 7PZ -0.00046 0.00027 0.00055
|
|
99 8D 0 -0.00001 0.00000 0.00002 0.00000
|
|
100 8D+1 0.00004 -0.00002 -0.00003 0.00000 0.00000
|
|
101 8D-1 -0.00002 0.00002 0.00002 0.00000 0.00000
|
|
102 8D+2 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00001 -0.00001 0.00001 0.00000 0.00000
|
|
104 9D 0 0.00001 -0.00001 0.00001 0.00000 0.00000
|
|
105 9D+1 0.00011 -0.00006 -0.00011 0.00000 0.00001
|
|
106 9D-1 -0.00006 0.00005 0.00006 0.00000 0.00000
|
|
107 9D+2 -0.00007 0.00001 0.00005 0.00000 0.00000
|
|
108 9D-2 0.00009 -0.00007 -0.00008 0.00000 0.00001
|
|
109 10F 0 0.00001 -0.00001 -0.00001 0.00000 0.00000
|
|
110 10F+1 0.00001 0.00000 -0.00001 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
112 10F+2 -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
113 10F-2 0.00001 -0.00001 -0.00001 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
115 10F-3 -0.00001 0.00001 0.00001 0.00000 0.00000
|
|
116 4 H 1S 0.00018 -0.00090 -0.00061 -0.00003 0.00002
|
|
117 2S 0.00056 -0.00241 -0.00167 -0.00007 0.00006
|
|
118 3S 0.00011 -0.00298 -0.00090 -0.00002 0.00006
|
|
119 4S 0.00026 -0.00099 -0.00047 0.00000 0.00004
|
|
120 5PX -0.00001 -0.00006 -0.00006 0.00000 0.00000
|
|
121 5PY 0.00005 -0.00004 -0.00006 0.00000 0.00000
|
|
122 5PZ -0.00004 -0.00001 0.00004 0.00000 0.00000
|
|
123 6PX -0.00006 -0.00016 -0.00005 -0.00001 0.00000
|
|
124 6PY 0.00010 -0.00011 -0.00009 0.00000 0.00001
|
|
125 6PZ -0.00014 -0.00004 0.00018 0.00001 -0.00001
|
|
126 7PX -0.00031 -0.00008 0.00028 0.00001 -0.00002
|
|
127 7PY 0.00008 -0.00008 0.00005 0.00001 0.00001
|
|
128 7PZ -0.00028 0.00005 0.00042 0.00002 -0.00001
|
|
129 8D 0 -0.00001 0.00001 0.00002 0.00000 0.00000
|
|
130 8D+1 -0.00002 -0.00001 0.00001 0.00000 0.00000
|
|
131 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
132 8D+2 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00002 -0.00002 -0.00002 0.00000 0.00000
|
|
134 9D 0 -0.00002 0.00003 0.00004 0.00000 0.00000
|
|
135 9D+1 -0.00005 -0.00002 0.00006 0.00000 0.00000
|
|
136 9D-1 -0.00001 -0.00001 0.00003 0.00000 0.00000
|
|
137 9D+2 -0.00005 -0.00001 0.00004 0.00000 0.00000
|
|
138 9D-2 -0.00001 -0.00003 0.00002 0.00000 0.00000
|
|
139 10F 0 0.00001 0.00000 -0.00001 0.00000 0.00000
|
|
140 10F+1 -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
141 10F-1 -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
142 10F+2 -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
144 10F+3 -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 102 103 104 105
|
|
101 8D-1 0.00000
|
|
102 8D+2 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00001
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S -0.00003 0.00006 0.00002 0.00001 0.00012
|
|
117 2S -0.00009 0.00017 0.00005 0.00002 0.00032
|
|
118 3S -0.00011 0.00018 0.00017 0.00016 0.00025
|
|
119 4S -0.00004 0.00004 0.00006 0.00004 0.00012
|
|
120 5PX 0.00000 0.00001 0.00000 0.00000 0.00001
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
123 6PX 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
124 6PY -0.00001 0.00000 0.00001 0.00001 0.00003
|
|
125 6PZ 0.00000 0.00000 0.00001 0.00002 -0.00002
|
|
126 7PX 0.00000 0.00001 0.00002 0.00002 -0.00005
|
|
127 7PY -0.00001 -0.00001 0.00002 0.00003 0.00002
|
|
128 7PZ 0.00000 0.00000 0.00002 0.00004 -0.00006
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
135 9D+1 0.00000 0.00000 0.00001 0.00001 -0.00001
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 9D-1 0.00001
|
|
107 9D+2 0.00001 0.00001
|
|
108 9D-2 -0.00001 -0.00001 0.00002
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S -0.00012 0.00005 0.00016 0.00002 0.00002
|
|
117 2S -0.00032 0.00013 0.00045 0.00004 0.00006
|
|
118 3S -0.00034 0.00025 0.00052 0.00004 0.00003
|
|
119 4S -0.00012 0.00005 0.00019 0.00002 0.00001
|
|
120 5PX -0.00001 0.00001 0.00001 0.00000 0.00000
|
|
121 5PY -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
123 6PX -0.00002 0.00002 0.00002 0.00000 0.00000
|
|
124 6PY -0.00002 -0.00001 0.00003 0.00000 0.00000
|
|
125 6PZ 0.00001 0.00002 0.00000 0.00000 0.00000
|
|
126 7PX 0.00001 0.00005 -0.00001 -0.00001 -0.00001
|
|
127 7PY -0.00001 -0.00001 0.00003 0.00000 0.00000
|
|
128 7PZ 0.00003 0.00004 -0.00002 -0.00001 -0.00001
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00001 0.00000 -0.00001 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 10F-1 0.00000
|
|
112 10F+2 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00000 0.00000 0.00002 -0.00004 -0.00001
|
|
117 2S -0.00001 0.00000 0.00007 -0.00009 -0.00003
|
|
118 3S 0.00002 0.00002 0.00007 -0.00013 -0.00004
|
|
119 4S 0.00000 0.00000 0.00003 -0.00004 -0.00002
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
124 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
126 7PX 0.00001 0.00001 0.00000 -0.00001 0.00000
|
|
127 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 7PZ 0.00001 0.00001 -0.00001 -0.00001 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 117 118 119 120
|
|
116 4 H 1S 0.00527
|
|
117 2S 0.01370 0.03567
|
|
118 3S 0.01659 0.04328 0.05787
|
|
119 4S 0.00440 0.01159 0.01552 0.00446
|
|
120 5PX 0.00044 0.00113 0.00123 0.00031 0.00004
|
|
121 5PY 0.00025 0.00065 0.00071 0.00018 0.00002
|
|
122 5PZ 0.00019 0.00048 0.00076 0.00017 0.00001
|
|
123 6PX 0.00114 0.00295 0.00368 0.00094 0.00010
|
|
124 6PY 0.00066 0.00170 0.00212 0.00054 0.00005
|
|
125 6PZ 0.00056 0.00144 0.00255 0.00058 0.00003
|
|
126 7PX 0.00101 0.00260 0.00432 0.00101 0.00007
|
|
127 7PY 0.00059 0.00150 0.00249 0.00058 0.00002
|
|
128 7PZ 0.00024 0.00058 0.00225 0.00044 -0.00001
|
|
129 8D 0 -0.00005 -0.00012 -0.00008 -0.00002 -0.00001
|
|
130 8D+1 0.00009 0.00023 0.00035 0.00008 0.00001
|
|
131 8D-1 0.00005 0.00013 0.00020 0.00005 0.00000
|
|
132 8D+2 0.00007 0.00017 0.00018 0.00005 0.00001
|
|
133 8D-2 0.00011 0.00029 0.00031 0.00008 0.00001
|
|
134 9D 0 -0.00015 -0.00039 -0.00043 -0.00013 -0.00001
|
|
135 9D+1 0.00019 0.00049 0.00089 0.00021 0.00001
|
|
136 9D-1 0.00011 0.00029 0.00051 0.00012 0.00000
|
|
137 9D+2 0.00012 0.00031 0.00050 0.00012 0.00001
|
|
138 9D-2 0.00021 0.00054 0.00086 0.00021 0.00001
|
|
139 10F 0 -0.00003 -0.00007 -0.00011 -0.00003 0.00000
|
|
140 10F+1 -0.00002 -0.00004 -0.00001 0.00000 0.00000
|
|
141 10F-1 -0.00001 -0.00002 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00002 0.00005 0.00008 0.00002 0.00000
|
|
143 10F-2 0.00003 0.00008 0.00014 0.00003 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00003 0.00009 0.00013 0.00003 0.00000
|
|
121 122 123 124 125
|
|
121 5PY 0.00002
|
|
122 5PZ 0.00001 0.00002
|
|
123 6PX 0.00005 0.00005 0.00026
|
|
124 6PY 0.00004 0.00003 0.00013 0.00012
|
|
125 6PZ 0.00002 0.00006 0.00015 0.00009 0.00021
|
|
126 7PX 0.00002 0.00009 0.00028 0.00011 0.00033
|
|
127 7PY 0.00005 0.00005 0.00011 0.00015 0.00019
|
|
128 7PZ -0.00001 0.00008 0.00010 0.00006 0.00031
|
|
129 8D 0 0.00000 0.00000 -0.00001 -0.00001 0.00000
|
|
130 8D+1 0.00000 0.00001 0.00002 0.00001 0.00002
|
|
131 8D-1 0.00000 0.00000 0.00001 0.00001 0.00001
|
|
132 8D+2 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
133 8D-2 0.00001 0.00000 0.00002 0.00002 0.00001
|
|
134 9D 0 -0.00001 0.00000 -0.00003 -0.00002 0.00000
|
|
135 9D+1 0.00000 0.00002 0.00005 0.00003 0.00007
|
|
136 9D-1 0.00000 0.00001 0.00003 0.00002 0.00004
|
|
137 9D+2 0.00000 0.00001 0.00004 0.00001 0.00003
|
|
138 9D-2 0.00001 0.00002 0.00005 0.00004 0.00006
|
|
139 10F 0 0.00000 0.00000 -0.00001 0.00000 -0.00001
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
143 10F-2 0.00000 0.00000 0.00001 0.00001 0.00001
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
126 127 128 129 130
|
|
126 7PX 0.00056
|
|
127 7PY 0.00023 0.00029
|
|
128 7PZ 0.00046 0.00027 0.00055
|
|
129 8D 0 0.00001 0.00000 0.00002 0.00000
|
|
130 8D+1 0.00004 0.00002 0.00003 0.00000 0.00000
|
|
131 8D-1 0.00002 0.00002 0.00002 0.00000 0.00000
|
|
132 8D+2 0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00001 0.00001 -0.00001 0.00000 0.00000
|
|
134 9D 0 -0.00001 -0.00001 0.00001 0.00000 0.00000
|
|
135 9D+1 0.00011 0.00006 0.00011 0.00000 0.00001
|
|
136 9D-1 0.00006 0.00005 0.00006 0.00000 0.00000
|
|
137 9D+2 0.00007 0.00001 0.00005 0.00000 0.00000
|
|
138 9D-2 0.00009 0.00007 0.00008 0.00000 0.00001
|
|
139 10F 0 -0.00001 -0.00001 -0.00001 0.00000 0.00000
|
|
140 10F+1 0.00001 0.00000 0.00001 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
142 10F+2 0.00001 0.00000 0.00001 0.00000 0.00000
|
|
143 10F-2 0.00001 0.00001 0.00001 0.00000 0.00000
|
|
144 10F+3 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00001 0.00001 0.00001 0.00000 0.00000
|
|
131 132 133 134 135
|
|
131 8D-1 0.00000
|
|
132 8D+2 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00001
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 137 138 139 140
|
|
136 9D-1 0.00001
|
|
137 9D+2 0.00001 0.00001
|
|
138 9D-2 0.00001 0.00001 0.00002
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 142 143 144 145
|
|
141 10F-1 0.00000
|
|
142 10F+2 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Beta Density Matrix:
|
|
1 2 3 4 5
|
|
1 1 N 1S 0.37894
|
|
2 2S -0.28414 0.22682
|
|
3 3S -0.01702 0.04073 0.05778
|
|
4 4S -0.05943 0.09760 0.11013 0.21449
|
|
5 5S -0.02018 0.03402 0.03935 0.07586 0.02702
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ -0.00416 0.00643 0.00875 0.00955 0.00538
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ -0.00540 0.01007 0.01602 0.01669 0.00975
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ -0.00785 0.01493 0.02355 0.02610 0.01446
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ -0.01178 0.02107 0.02940 0.04066 0.01877
|
|
18 10D 0 0.00008 -0.00018 -0.00027 -0.00045 -0.00018
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00082 -0.00133 -0.00151 -0.00278 -0.00103
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00096 -0.00139 -0.00156 -0.00236 -0.00102
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 -0.00004 0.00011 0.00014 0.00036 0.00010
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00007 -0.00019 -0.00028 -0.00060 -0.00019
|
|
40 14F 0 -0.00033 0.00040 0.00027 0.00082 0.00021
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00048 -0.00066 -0.00060 -0.00130 -0.00043
|
|
47 15G 0 0.00002 -0.00001 0.00001 -0.00002 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 -0.00006 0.00009 0.00008 0.00021 0.00006
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.00318 0.00539 0.00590 0.01277 0.00417
|
|
57 2S -0.00712 0.01244 0.01386 0.03036 0.00983
|
|
58 3S -0.00726 0.01320 0.01585 0.03154 0.01095
|
|
59 4S -0.00024 0.00036 0.00027 0.00098 0.00023
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00046 -0.00077 -0.00083 -0.00182 -0.00059
|
|
62 5PZ -0.00026 0.00046 0.00056 0.00100 0.00038
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00081 -0.00161 -0.00202 -0.00412 -0.00140
|
|
65 6PZ -0.00073 0.00135 0.00177 0.00297 0.00117
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00119 -0.00235 -0.00319 -0.00547 -0.00212
|
|
68 7PZ -0.00071 0.00144 0.00213 0.00307 0.00137
|
|
69 8D 0 0.00003 -0.00005 -0.00006 -0.00016 -0.00004
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00013 -0.00022 -0.00027 -0.00049 -0.00018
|
|
72 8D+2 0.00008 -0.00016 -0.00019 -0.00043 -0.00014
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 -0.00001 0.00000 -0.00001 -0.00009 -0.00001
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00023 -0.00042 -0.00057 -0.00092 -0.00037
|
|
77 9D+2 0.00023 -0.00043 -0.00055 -0.00096 -0.00037
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00003 -0.00005 -0.00007 -0.00011 -0.00004
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00003 -0.00002 0.00000 0.00003 0.00000
|
|
82 10F+2 0.00004 -0.00007 -0.00009 -0.00015 -0.00006
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 -0.00002 0.00005 0.00007 0.00014 0.00005
|
|
86 3 H 1S -0.00318 0.00539 0.00590 0.01277 0.00417
|
|
87 2S -0.00712 0.01244 0.01386 0.03036 0.00983
|
|
88 3S -0.00726 0.01320 0.01585 0.03154 0.01095
|
|
89 4S -0.00024 0.00036 0.00027 0.00098 0.00023
|
|
90 5PX 0.00040 -0.00067 -0.00072 -0.00157 -0.00051
|
|
91 5PY -0.00023 0.00038 0.00041 0.00091 0.00029
|
|
92 5PZ -0.00026 0.00046 0.00056 0.00100 0.00038
|
|
93 6PX 0.00070 -0.00139 -0.00175 -0.00357 -0.00121
|
|
94 6PY -0.00040 0.00080 0.00101 0.00206 0.00070
|
|
95 6PZ -0.00073 0.00135 0.00177 0.00297 0.00117
|
|
96 7PX 0.00103 -0.00204 -0.00276 -0.00474 -0.00184
|
|
97 7PY -0.00059 0.00118 0.00159 0.00274 0.00106
|
|
98 7PZ -0.00071 0.00144 0.00213 0.00307 0.00137
|
|
99 8D 0 0.00003 -0.00005 -0.00006 -0.00016 -0.00004
|
|
100 8D+1 0.00011 -0.00019 -0.00023 -0.00043 -0.00016
|
|
101 8D-1 -0.00006 0.00011 0.00014 0.00025 0.00009
|
|
102 8D+2 -0.00004 0.00008 0.00010 0.00022 0.00007
|
|
103 8D-2 0.00007 -0.00014 -0.00017 -0.00037 -0.00012
|
|
104 9D 0 -0.00001 0.00000 -0.00001 -0.00009 -0.00001
|
|
105 9D+1 0.00020 -0.00037 -0.00049 -0.00080 -0.00032
|
|
106 9D-1 -0.00011 0.00021 0.00028 0.00046 0.00019
|
|
107 9D+2 -0.00012 0.00021 0.00028 0.00048 0.00018
|
|
108 9D-2 0.00020 -0.00037 -0.00048 -0.00083 -0.00032
|
|
109 10F 0 0.00003 -0.00005 -0.00007 -0.00011 -0.00004
|
|
110 10F+1 0.00002 -0.00001 0.00000 0.00003 0.00000
|
|
111 10F-1 -0.00001 0.00001 0.00000 -0.00001 0.00000
|
|
112 10F+2 -0.00002 0.00004 0.00005 0.00008 0.00003
|
|
113 10F-2 0.00004 -0.00006 -0.00008 -0.00013 -0.00005
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 -0.00002 0.00005 0.00007 0.00014 0.00005
|
|
116 4 H 1S -0.00318 0.00539 0.00590 0.01277 0.00417
|
|
117 2S -0.00712 0.01244 0.01386 0.03036 0.00983
|
|
118 3S -0.00726 0.01320 0.01585 0.03154 0.01095
|
|
119 4S -0.00024 0.00036 0.00027 0.00098 0.00023
|
|
120 5PX -0.00040 0.00067 0.00072 0.00157 0.00051
|
|
121 5PY -0.00023 0.00038 0.00041 0.00091 0.00029
|
|
122 5PZ -0.00026 0.00046 0.00056 0.00100 0.00038
|
|
123 6PX -0.00070 0.00139 0.00175 0.00357 0.00121
|
|
124 6PY -0.00040 0.00080 0.00101 0.00206 0.00070
|
|
125 6PZ -0.00073 0.00135 0.00177 0.00297 0.00117
|
|
126 7PX -0.00103 0.00204 0.00276 0.00474 0.00184
|
|
127 7PY -0.00059 0.00118 0.00159 0.00274 0.00106
|
|
128 7PZ -0.00071 0.00144 0.00213 0.00307 0.00137
|
|
129 8D 0 0.00003 -0.00005 -0.00006 -0.00016 -0.00004
|
|
130 8D+1 -0.00011 0.00019 0.00023 0.00043 0.00016
|
|
131 8D-1 -0.00006 0.00011 0.00014 0.00025 0.00009
|
|
132 8D+2 -0.00004 0.00008 0.00010 0.00022 0.00007
|
|
133 8D-2 -0.00007 0.00014 0.00017 0.00037 0.00012
|
|
134 9D 0 -0.00001 0.00000 -0.00001 -0.00009 -0.00001
|
|
135 9D+1 -0.00020 0.00037 0.00049 0.00080 0.00032
|
|
136 9D-1 -0.00011 0.00021 0.00028 0.00046 0.00019
|
|
137 9D+2 -0.00012 0.00021 0.00028 0.00048 0.00018
|
|
138 9D-2 -0.00020 0.00037 0.00048 0.00083 0.00032
|
|
139 10F 0 0.00003 -0.00005 -0.00007 -0.00011 -0.00004
|
|
140 10F+1 -0.00002 0.00001 0.00000 -0.00003 0.00000
|
|
141 10F-1 -0.00001 0.00001 0.00000 -0.00001 0.00000
|
|
142 10F+2 -0.00002 0.00004 0.00005 0.00008 0.00003
|
|
143 10F-2 -0.00004 0.00006 0.00008 0.00013 0.00005
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 -0.00002 0.00005 0.00007 0.00014 0.00005
|
|
6 7 8 9 10
|
|
6 6PX 0.01496
|
|
7 6PY 0.00000 0.01496
|
|
8 6PZ 0.00000 0.00000 0.02141
|
|
9 7PX 0.02859 0.00000 0.00000 0.05464
|
|
10 7PY 0.00000 0.02859 0.00000 0.00000 0.05464
|
|
11 7PZ 0.00000 0.00000 0.04103 0.00000 0.00000
|
|
12 8PX 0.03356 0.00000 0.00000 0.06413 0.00000
|
|
13 8PY 0.00000 0.03356 0.00000 0.00000 0.06413
|
|
14 8PZ 0.00000 0.00000 0.05595 0.00000 0.00000
|
|
15 9PX 0.01329 0.00000 0.00000 0.02539 0.00000
|
|
16 9PY 0.00000 0.01329 0.00000 0.00000 0.02539
|
|
17 9PZ 0.00000 0.00000 0.04778 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 -0.00022 0.00000 0.00000
|
|
19 10D+1 -0.00055 0.00000 0.00000 -0.00105 0.00000
|
|
20 10D-1 0.00000 -0.00055 0.00000 0.00000 -0.00105
|
|
21 10D+2 0.00000 -0.00045 0.00000 0.00000 -0.00086
|
|
22 10D-2 -0.00045 0.00000 0.00000 -0.00086 0.00000
|
|
23 11D 0 0.00000 0.00000 -0.00059 0.00000 0.00000
|
|
24 11D+1 -0.00190 0.00000 0.00000 -0.00363 0.00000
|
|
25 11D-1 0.00000 -0.00190 0.00000 0.00000 -0.00363
|
|
26 11D+2 0.00000 -0.00139 0.00000 0.00000 -0.00265
|
|
27 11D-2 -0.00139 0.00000 0.00000 -0.00265 0.00000
|
|
28 12D 0 0.00000 0.00000 -0.00206 0.00000 0.00000
|
|
29 12D+1 -0.00216 0.00000 0.00000 -0.00412 0.00000
|
|
30 12D-1 0.00000 -0.00216 0.00000 0.00000 -0.00412
|
|
31 12D+2 0.00000 -0.00119 0.00000 0.00000 -0.00228
|
|
32 12D-2 -0.00119 0.00000 0.00000 -0.00228 0.00000
|
|
33 13F 0 0.00000 0.00000 -0.00024 0.00000 0.00000
|
|
34 13F+1 -0.00009 0.00000 0.00000 -0.00017 0.00000
|
|
35 13F-1 0.00000 -0.00009 0.00000 0.00000 -0.00017
|
|
36 13F+2 0.00000 0.00014 0.00000 0.00000 0.00028
|
|
37 13F-2 0.00014 0.00000 0.00000 0.00028 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00015 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 -0.00074 0.00000 0.00000
|
|
41 14F+1 -0.00019 0.00000 0.00000 -0.00037 0.00000
|
|
42 14F-1 0.00000 -0.00019 0.00000 0.00000 -0.00037
|
|
43 14F+2 0.00000 0.00010 0.00000 0.00000 0.00019
|
|
44 14F-2 0.00010 0.00000 0.00000 0.00019 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00028 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00010 0.00000 0.00000
|
|
48 15G+1 0.00008 0.00000 0.00000 0.00015 0.00000
|
|
49 15G-1 0.00000 0.00008 0.00000 0.00000 0.00015
|
|
50 15G+2 0.00000 0.00002 0.00000 0.00000 0.00003
|
|
51 15G-2 0.00002 0.00000 0.00000 0.00003 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 -0.00011 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00008 0.00000 0.00000 0.00015
|
|
55 15G-4 -0.00008 0.00000 0.00000 -0.00015 0.00000
|
|
56 2 H 1S 0.00000 0.00762 -0.00305 0.00000 0.01457
|
|
57 2S 0.00000 0.02010 -0.00823 0.00000 0.03841
|
|
58 3S 0.00000 0.02816 -0.00073 0.00000 0.05382
|
|
59 4S 0.00000 0.00810 -0.00121 0.00000 0.01548
|
|
60 5PX 0.00032 0.00000 0.00000 0.00061 0.00000
|
|
61 5PY 0.00000 -0.00058 0.00049 0.00000 -0.00111
|
|
62 5PZ 0.00000 0.00034 0.00032 0.00000 0.00065
|
|
63 6PX 0.00083 0.00000 0.00000 0.00158 0.00000
|
|
64 6PY 0.00000 -0.00190 0.00040 0.00000 -0.00364
|
|
65 6PZ 0.00000 0.00119 0.00142 0.00000 0.00228
|
|
66 7PX 0.00155 0.00000 0.00000 0.00296 0.00000
|
|
67 7PY 0.00000 -0.00233 -0.00221 0.00000 -0.00445
|
|
68 7PZ 0.00000 0.00112 0.00310 0.00000 0.00214
|
|
69 8D 0 0.00000 -0.00002 0.00014 0.00000 -0.00004
|
|
70 8D+1 0.00004 0.00000 0.00000 0.00007 0.00000
|
|
71 8D-1 0.00000 -0.00018 -0.00012 0.00000 -0.00034
|
|
72 8D+2 0.00000 -0.00015 0.00015 0.00000 -0.00028
|
|
73 8D-2 -0.00015 0.00000 0.00000 -0.00028 0.00000
|
|
74 9D 0 0.00000 -0.00021 0.00022 0.00000 -0.00040
|
|
75 9D+1 0.00010 0.00000 0.00000 0.00020 0.00000
|
|
76 9D-1 0.00000 -0.00050 -0.00055 0.00000 -0.00095
|
|
77 9D+2 0.00000 -0.00047 -0.00035 0.00000 -0.00089
|
|
78 9D-2 -0.00029 0.00000 0.00000 -0.00056 0.00000
|
|
79 10F 0 0.00000 -0.00005 -0.00005 0.00000 -0.00010
|
|
80 10F+1 -0.00002 0.00000 0.00000 -0.00003 0.00000
|
|
81 10F-1 0.00000 0.00000 -0.00010 0.00000 -0.00001
|
|
82 10F+2 0.00000 -0.00007 -0.00007 0.00000 -0.00014
|
|
83 10F-2 -0.00003 0.00000 0.00000 -0.00006 0.00000
|
|
84 10F+3 -0.00008 0.00000 0.00000 -0.00015 0.00000
|
|
85 10F-3 0.00000 0.00006 0.00002 0.00000 0.00011
|
|
86 3 H 1S 0.00660 -0.00381 -0.00305 0.01261 -0.00728
|
|
87 2S 0.01741 -0.01005 -0.00823 0.03327 -0.01921
|
|
88 3S 0.02439 -0.01408 -0.00073 0.04661 -0.02691
|
|
89 4S 0.00701 -0.00405 -0.00121 0.01340 -0.00774
|
|
90 5PX -0.00036 0.00039 0.00043 -0.00068 0.00075
|
|
91 5PY 0.00039 0.00009 -0.00025 0.00075 0.00018
|
|
92 5PZ 0.00030 -0.00017 0.00032 0.00057 -0.00033
|
|
93 6PX -0.00122 0.00118 0.00034 -0.00233 0.00226
|
|
94 6PY 0.00118 0.00015 -0.00020 0.00226 0.00028
|
|
95 6PZ 0.00103 -0.00060 0.00142 0.00197 -0.00114
|
|
96 7PX -0.00136 0.00168 -0.00192 -0.00259 0.00321
|
|
97 7PY 0.00168 0.00058 0.00111 0.00321 0.00111
|
|
98 7PZ 0.00097 -0.00056 0.00310 0.00185 -0.00107
|
|
99 8D 0 -0.00002 0.00001 0.00014 -0.00004 0.00002
|
|
100 8D+1 -0.00012 0.00009 -0.00010 -0.00024 0.00018
|
|
101 8D-1 0.00009 -0.00002 0.00006 0.00018 -0.00003
|
|
102 8D+2 0.00000 -0.00015 -0.00008 0.00000 -0.00028
|
|
103 8D-2 -0.00015 0.00000 0.00013 -0.00028 0.00000
|
|
104 9D 0 -0.00018 0.00010 0.00022 -0.00034 0.00020
|
|
105 9D+1 -0.00035 0.00026 -0.00047 -0.00067 0.00050
|
|
106 9D-1 0.00026 -0.00005 0.00027 0.00050 -0.00009
|
|
107 9D+2 0.00008 -0.00034 0.00017 0.00015 -0.00064
|
|
108 9D-2 -0.00042 0.00008 -0.00030 -0.00081 0.00015
|
|
109 10F 0 -0.00005 0.00003 -0.00005 -0.00009 0.00005
|
|
110 10F+1 -0.00001 -0.00001 -0.00009 -0.00001 -0.00001
|
|
111 10F-1 -0.00001 -0.00001 0.00005 -0.00001 -0.00003
|
|
112 10F+2 0.00002 -0.00004 0.00003 0.00004 -0.00008
|
|
113 10F-2 -0.00006 0.00002 -0.00006 -0.00012 0.00004
|
|
114 10F+3 0.00004 0.00007 0.00000 0.00008 0.00013
|
|
115 10F-3 0.00005 -0.00003 0.00002 0.00010 -0.00006
|
|
116 4 H 1S -0.00660 -0.00381 -0.00305 -0.01261 -0.00728
|
|
117 2S -0.01741 -0.01005 -0.00823 -0.03327 -0.01921
|
|
118 3S -0.02439 -0.01408 -0.00073 -0.04661 -0.02691
|
|
119 4S -0.00701 -0.00405 -0.00121 -0.01340 -0.00774
|
|
120 5PX -0.00036 -0.00039 -0.00043 -0.00068 -0.00075
|
|
121 5PY -0.00039 0.00009 -0.00025 -0.00075 0.00018
|
|
122 5PZ -0.00030 -0.00017 0.00032 -0.00057 -0.00033
|
|
123 6PX -0.00122 -0.00118 -0.00034 -0.00233 -0.00226
|
|
124 6PY -0.00118 0.00015 -0.00020 -0.00226 0.00028
|
|
125 6PZ -0.00103 -0.00060 0.00142 -0.00197 -0.00114
|
|
126 7PX -0.00136 -0.00168 0.00192 -0.00259 -0.00321
|
|
127 7PY -0.00168 0.00058 0.00111 -0.00321 0.00111
|
|
128 7PZ -0.00097 -0.00056 0.00310 -0.00185 -0.00107
|
|
129 8D 0 0.00002 0.00001 0.00014 0.00004 0.00002
|
|
130 8D+1 -0.00012 -0.00009 0.00010 -0.00024 -0.00018
|
|
131 8D-1 -0.00009 -0.00002 0.00006 -0.00018 -0.00003
|
|
132 8D+2 0.00000 -0.00015 -0.00008 0.00000 -0.00028
|
|
133 8D-2 -0.00015 0.00000 -0.00013 -0.00028 0.00000
|
|
134 9D 0 0.00018 0.00010 0.00022 0.00034 0.00020
|
|
135 9D+1 -0.00035 -0.00026 0.00047 -0.00067 -0.00050
|
|
136 9D-1 -0.00026 -0.00005 0.00027 -0.00050 -0.00009
|
|
137 9D+2 -0.00008 -0.00034 0.00017 -0.00015 -0.00064
|
|
138 9D-2 -0.00042 -0.00008 0.00030 -0.00081 -0.00015
|
|
139 10F 0 0.00005 0.00003 -0.00005 0.00009 0.00005
|
|
140 10F+1 -0.00001 0.00001 0.00009 -0.00001 0.00001
|
|
141 10F-1 0.00001 -0.00001 0.00005 0.00001 -0.00003
|
|
142 10F+2 -0.00002 -0.00004 0.00003 -0.00004 -0.00008
|
|
143 10F-2 -0.00006 -0.00002 0.00006 -0.00012 -0.00004
|
|
144 10F+3 0.00004 -0.00007 0.00000 0.00008 -0.00013
|
|
145 10F-3 -0.00005 -0.00003 0.00002 -0.00010 -0.00006
|
|
11 12 13 14 15
|
|
11 7PZ 0.07866
|
|
12 8PX 0.00000 0.07526
|
|
13 8PY 0.00000 0.00000 0.07526
|
|
14 8PZ 0.10724 0.00000 0.00000 0.14626
|
|
15 9PX 0.00000 0.02980 0.00000 0.00000 0.01180
|
|
16 9PY 0.00000 0.00000 0.02980 0.00000 0.00000
|
|
17 9PZ 0.09142 0.00000 0.00000 0.12498 0.00000
|
|
18 10D 0 -0.00043 0.00000 0.00000 -0.00059 0.00000
|
|
19 10D+1 0.00000 -0.00124 0.00000 0.00000 -0.00049
|
|
20 10D-1 0.00000 0.00000 -0.00124 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 -0.00101 0.00000 0.00000
|
|
22 10D-2 0.00000 -0.00101 0.00000 0.00000 -0.00040
|
|
23 11D 0 -0.00111 0.00000 0.00000 -0.00156 0.00000
|
|
24 11D+1 0.00000 -0.00426 0.00000 0.00000 -0.00169
|
|
25 11D-1 0.00000 0.00000 -0.00426 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 -0.00311 0.00000 0.00000
|
|
27 11D-2 0.00000 -0.00311 0.00000 0.00000 -0.00123
|
|
28 12D 0 -0.00393 0.00000 0.00000 -0.00538 0.00000
|
|
29 12D+1 0.00000 -0.00484 0.00000 0.00000 -0.00192
|
|
30 12D-1 0.00000 0.00000 -0.00484 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 -0.00268 0.00000 0.00000
|
|
32 12D-2 0.00000 -0.00268 0.00000 0.00000 -0.00106
|
|
33 13F 0 -0.00045 0.00000 0.00000 -0.00061 0.00000
|
|
34 13F+1 0.00000 -0.00020 0.00000 0.00000 -0.00008
|
|
35 13F-1 0.00000 0.00000 -0.00020 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00032 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00032 0.00000 0.00000 0.00013
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00030 0.00000 0.00000 0.00040 0.00000
|
|
40 14F 0 -0.00142 0.00000 0.00000 -0.00192 0.00000
|
|
41 14F+1 0.00000 -0.00044 0.00000 0.00000 -0.00017
|
|
42 14F-1 0.00000 0.00000 -0.00044 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00022 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00022 0.00000 0.00000 0.00009
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00054 0.00000 0.00000 0.00071 0.00000
|
|
47 15G 0 0.00020 0.00000 0.00000 0.00027 0.00000
|
|
48 15G+1 0.00000 0.00017 0.00000 0.00000 0.00007
|
|
49 15G-1 0.00000 0.00000 0.00017 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00004 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00004 0.00000 0.00000 0.00001
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 -0.00021 0.00000 0.00000 -0.00028 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00018 0.00000 0.00000
|
|
55 15G-4 0.00000 -0.00018 0.00000 0.00000 -0.00007
|
|
56 2 H 1S -0.00595 0.00000 0.01709 -0.00789 0.00000
|
|
57 2S -0.01602 0.00000 0.04508 -0.02131 0.00000
|
|
58 3S -0.00164 0.00000 0.06316 -0.00173 0.00000
|
|
59 4S -0.00234 0.00000 0.01816 -0.00316 0.00000
|
|
60 5PX 0.00000 0.00071 0.00000 0.00000 0.00028
|
|
61 5PY 0.00096 0.00000 -0.00131 0.00128 0.00000
|
|
62 5PZ 0.00060 0.00000 0.00077 0.00083 0.00000
|
|
63 6PX 0.00000 0.00186 0.00000 0.00000 0.00074
|
|
64 6PY 0.00079 0.00000 -0.00427 0.00101 0.00000
|
|
65 6PZ 0.00270 0.00000 0.00268 0.00372 0.00000
|
|
66 7PX 0.00000 0.00348 0.00000 0.00000 0.00138
|
|
67 7PY -0.00421 0.00000 -0.00522 -0.00581 0.00000
|
|
68 7PZ 0.00592 0.00000 0.00251 0.00810 0.00000
|
|
69 8D 0 0.00027 0.00000 -0.00005 0.00036 0.00000
|
|
70 8D+1 0.00000 0.00009 0.00000 0.00000 0.00003
|
|
71 8D-1 -0.00022 0.00000 -0.00040 -0.00031 0.00000
|
|
72 8D+2 0.00029 0.00000 -0.00033 0.00039 0.00000
|
|
73 8D-2 0.00000 -0.00033 0.00000 0.00000 -0.00013
|
|
74 9D 0 0.00042 0.00000 -0.00046 0.00057 0.00000
|
|
75 9D+1 0.00000 0.00023 0.00000 0.00000 0.00009
|
|
76 9D-1 -0.00104 0.00000 -0.00112 -0.00143 0.00000
|
|
77 9D+2 -0.00066 0.00000 -0.00105 -0.00092 0.00000
|
|
78 9D-2 0.00000 -0.00065 0.00000 0.00000 -0.00026
|
|
79 10F 0 -0.00010 0.00000 -0.00012 -0.00013 0.00000
|
|
80 10F+1 0.00000 -0.00004 0.00000 0.00000 -0.00002
|
|
81 10F-1 -0.00020 0.00000 -0.00001 -0.00027 0.00000
|
|
82 10F+2 -0.00013 0.00000 -0.00017 -0.00017 0.00000
|
|
83 10F-2 0.00000 -0.00007 0.00000 0.00000 -0.00003
|
|
84 10F+3 0.00000 -0.00018 0.00000 0.00000 -0.00007
|
|
85 10F-3 0.00005 0.00000 0.00013 0.00006 0.00000
|
|
86 3 H 1S -0.00595 0.01480 -0.00855 -0.00789 0.00586
|
|
87 2S -0.01602 0.03904 -0.02254 -0.02131 0.01546
|
|
88 3S -0.00164 0.05470 -0.03158 -0.00173 0.02166
|
|
89 4S -0.00234 0.01573 -0.00908 -0.00316 0.00623
|
|
90 5PX 0.00083 -0.00080 0.00087 0.00111 -0.00032
|
|
91 5PY -0.00048 0.00087 0.00021 -0.00064 0.00035
|
|
92 5PZ 0.00060 0.00066 -0.00038 0.00083 0.00026
|
|
93 6PX 0.00068 -0.00274 0.00265 0.00087 -0.00108
|
|
94 6PY -0.00039 0.00265 0.00033 -0.00050 0.00105
|
|
95 6PZ 0.00270 0.00232 -0.00134 0.00372 0.00092
|
|
96 7PX -0.00364 -0.00304 0.00377 -0.00503 -0.00120
|
|
97 7PY 0.00210 0.00377 0.00130 0.00291 0.00149
|
|
98 7PZ 0.00592 0.00217 -0.00125 0.00810 0.00086
|
|
99 8D 0 0.00027 -0.00004 0.00003 0.00036 -0.00002
|
|
100 8D+1 -0.00019 -0.00028 0.00021 -0.00027 -0.00011
|
|
101 8D-1 0.00011 0.00021 -0.00004 0.00015 0.00008
|
|
102 8D+2 -0.00015 0.00000 -0.00033 -0.00020 0.00000
|
|
103 8D-2 0.00025 -0.00033 0.00000 0.00034 -0.00013
|
|
104 9D 0 0.00042 -0.00040 0.00023 0.00057 -0.00016
|
|
105 9D+1 -0.00090 -0.00078 0.00059 -0.00124 -0.00031
|
|
106 9D-1 0.00052 0.00059 -0.00011 0.00071 0.00023
|
|
107 9D+2 0.00033 0.00017 -0.00075 0.00046 0.00007
|
|
108 9D-2 -0.00057 -0.00095 0.00017 -0.00079 -0.00038
|
|
109 10F 0 -0.00010 -0.00010 0.00006 -0.00013 -0.00004
|
|
110 10F+1 -0.00017 -0.00002 -0.00001 -0.00023 -0.00001
|
|
111 10F-1 0.00010 -0.00001 -0.00003 0.00013 -0.00001
|
|
112 10F+2 0.00006 0.00004 -0.00010 0.00009 0.00002
|
|
113 10F-2 -0.00011 -0.00014 0.00004 -0.00015 -0.00006
|
|
114 10F+3 0.00000 0.00009 0.00016 0.00000 0.00004
|
|
115 10F-3 0.00005 0.00011 -0.00006 0.00006 0.00004
|
|
116 4 H 1S -0.00595 -0.01480 -0.00855 -0.00789 -0.00586
|
|
117 2S -0.01602 -0.03904 -0.02254 -0.02131 -0.01546
|
|
118 3S -0.00164 -0.05470 -0.03158 -0.00173 -0.02166
|
|
119 4S -0.00234 -0.01573 -0.00908 -0.00316 -0.00623
|
|
120 5PX -0.00083 -0.00080 -0.00087 -0.00111 -0.00032
|
|
121 5PY -0.00048 -0.00087 0.00021 -0.00064 -0.00035
|
|
122 5PZ 0.00060 -0.00066 -0.00038 0.00083 -0.00026
|
|
123 6PX -0.00068 -0.00274 -0.00265 -0.00087 -0.00108
|
|
124 6PY -0.00039 -0.00265 0.00033 -0.00050 -0.00105
|
|
125 6PZ 0.00270 -0.00232 -0.00134 0.00372 -0.00092
|
|
126 7PX 0.00364 -0.00304 -0.00377 0.00503 -0.00120
|
|
127 7PY 0.00210 -0.00377 0.00130 0.00291 -0.00149
|
|
128 7PZ 0.00592 -0.00217 -0.00125 0.00810 -0.00086
|
|
129 8D 0 0.00027 0.00004 0.00003 0.00036 0.00002
|
|
130 8D+1 0.00019 -0.00028 -0.00021 0.00027 -0.00011
|
|
131 8D-1 0.00011 -0.00021 -0.00004 0.00015 -0.00008
|
|
132 8D+2 -0.00015 0.00000 -0.00033 -0.00020 0.00000
|
|
133 8D-2 -0.00025 -0.00033 0.00000 -0.00034 -0.00013
|
|
134 9D 0 0.00042 0.00040 0.00023 0.00057 0.00016
|
|
135 9D+1 0.00090 -0.00078 -0.00059 0.00124 -0.00031
|
|
136 9D-1 0.00052 -0.00059 -0.00011 0.00071 -0.00023
|
|
137 9D+2 0.00033 -0.00017 -0.00075 0.00046 -0.00007
|
|
138 9D-2 0.00057 -0.00095 -0.00017 0.00079 -0.00038
|
|
139 10F 0 -0.00010 0.00010 0.00006 -0.00013 0.00004
|
|
140 10F+1 0.00017 -0.00002 0.00001 0.00023 -0.00001
|
|
141 10F-1 0.00010 0.00001 -0.00003 0.00013 0.00001
|
|
142 10F+2 0.00006 -0.00004 -0.00010 0.00009 -0.00002
|
|
143 10F-2 0.00011 -0.00014 -0.00004 0.00015 -0.00006
|
|
144 10F+3 0.00000 0.00009 -0.00016 0.00000 0.00004
|
|
145 10F-3 0.00005 -0.00011 -0.00006 0.00006 -0.00004
|
|
16 17 18 19 20
|
|
16 9PY 0.01180
|
|
17 9PZ 0.00000 0.10840
|
|
18 10D 0 0.00000 -0.00053 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00002
|
|
20 10D-1 -0.00049 0.00000 0.00000 0.00000 0.00002
|
|
21 10D+2 -0.00040 0.00000 0.00000 0.00000 0.00002
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
23 11D 0 0.00000 -0.00155 0.00001 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00007 0.00000
|
|
25 11D-1 -0.00169 0.00000 0.00000 0.00000 0.00007
|
|
26 11D+2 -0.00123 0.00000 0.00000 0.00000 0.00005
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
28 12D 0 0.00000 -0.00472 0.00002 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00008 0.00000
|
|
30 12D-1 -0.00192 0.00000 0.00000 0.00000 0.00008
|
|
31 12D+2 -0.00106 0.00000 0.00000 0.00000 0.00004
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00004 0.00000
|
|
33 13F 0 0.00000 -0.00048 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 -0.00008 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00013 0.00000 0.00000 0.00000 -0.00001
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00028 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 -0.00154 0.00001 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
42 14F-1 -0.00017 0.00000 0.00000 0.00000 0.00001
|
|
43 14F+2 0.00009 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00048 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00022 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00007 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 -0.00022 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00007 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00677 -0.00550 0.00001 0.00000 -0.00028
|
|
57 2S 0.01785 -0.01522 0.00003 0.00000 -0.00074
|
|
58 3S 0.02501 0.00131 -0.00005 0.00000 -0.00104
|
|
59 4S 0.00719 -0.00257 0.00001 0.00000 -0.00030
|
|
60 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
61 5PY -0.00052 0.00092 0.00000 0.00000 0.00002
|
|
62 5PZ 0.00030 0.00078 0.00000 0.00000 -0.00001
|
|
63 6PX 0.00000 0.00000 0.00000 -0.00003 0.00000
|
|
64 6PY -0.00169 0.00048 0.00000 0.00000 0.00007
|
|
65 6PZ 0.00106 0.00338 -0.00002 0.00000 -0.00004
|
|
66 7PX 0.00000 0.00000 0.00000 -0.00006 0.00000
|
|
67 7PY -0.00207 -0.00535 0.00003 0.00000 0.00009
|
|
68 7PZ 0.00099 0.00707 -0.00004 0.00000 -0.00004
|
|
69 8D 0 -0.00002 0.00029 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 -0.00016 -0.00030 0.00000 0.00000 0.00001
|
|
72 8D+2 -0.00013 0.00029 0.00000 0.00000 0.00001
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
74 9D 0 -0.00018 0.00047 0.00000 0.00000 0.00001
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 -0.00044 -0.00128 0.00001 0.00000 0.00002
|
|
77 9D+2 -0.00042 -0.00085 0.00001 0.00000 0.00002
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
79 10F 0 -0.00005 -0.00012 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 -0.00022 0.00000 0.00000 0.00000
|
|
82 10F+2 -0.00007 -0.00016 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00005 0.00007 0.00000 0.00000 0.00000
|
|
86 3 H 1S -0.00338 -0.00550 0.00001 -0.00024 0.00014
|
|
87 2S -0.00893 -0.01522 0.00003 -0.00064 0.00037
|
|
88 3S -0.01251 0.00131 -0.00005 -0.00090 0.00052
|
|
89 4S -0.00360 -0.00257 0.00001 -0.00026 0.00015
|
|
90 5PX 0.00035 0.00079 0.00000 0.00001 -0.00001
|
|
91 5PY 0.00008 -0.00046 0.00000 -0.00001 0.00000
|
|
92 5PZ -0.00015 0.00078 0.00000 -0.00001 0.00001
|
|
93 6PX 0.00105 0.00042 0.00000 0.00005 -0.00004
|
|
94 6PY 0.00013 -0.00024 0.00000 -0.00004 -0.00001
|
|
95 6PZ -0.00053 0.00338 -0.00002 -0.00004 0.00002
|
|
96 7PX 0.00149 -0.00464 0.00003 0.00005 -0.00006
|
|
97 7PY 0.00052 0.00268 -0.00002 -0.00006 -0.00002
|
|
98 7PZ -0.00050 0.00707 -0.00004 -0.00004 0.00002
|
|
99 8D 0 0.00001 0.00029 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00008 -0.00026 0.00000 0.00000 0.00000
|
|
101 8D-1 -0.00001 0.00015 0.00000 0.00000 0.00000
|
|
102 8D+2 -0.00013 -0.00015 0.00000 0.00000 0.00001
|
|
103 8D-2 0.00000 0.00025 0.00000 0.00001 0.00000
|
|
104 9D 0 0.00009 0.00047 0.00000 0.00001 0.00000
|
|
105 9D+1 0.00023 -0.00111 0.00001 0.00001 -0.00001
|
|
106 9D-1 -0.00004 0.00064 0.00000 -0.00001 0.00000
|
|
107 9D+2 -0.00030 0.00043 0.00000 0.00000 0.00001
|
|
108 9D-2 0.00007 -0.00074 0.00000 0.00002 0.00000
|
|
109 10F 0 0.00002 -0.00012 0.00000 0.00000 0.00000
|
|
110 10F+1 -0.00001 -0.00019 0.00000 0.00000 0.00000
|
|
111 10F-1 -0.00001 0.00011 0.00000 0.00000 0.00000
|
|
112 10F+2 -0.00004 0.00008 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00002 -0.00014 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00006 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 -0.00003 0.00007 0.00000 0.00000 0.00000
|
|
116 4 H 1S -0.00338 -0.00550 0.00001 0.00024 0.00014
|
|
117 2S -0.00893 -0.01522 0.00003 0.00064 0.00037
|
|
118 3S -0.01251 0.00131 -0.00005 0.00090 0.00052
|
|
119 4S -0.00360 -0.00257 0.00001 0.00026 0.00015
|
|
120 5PX -0.00035 -0.00079 0.00000 0.00001 0.00001
|
|
121 5PY 0.00008 -0.00046 0.00000 0.00001 0.00000
|
|
122 5PZ -0.00015 0.00078 0.00000 0.00001 0.00001
|
|
123 6PX -0.00105 -0.00042 0.00000 0.00005 0.00004
|
|
124 6PY 0.00013 -0.00024 0.00000 0.00004 -0.00001
|
|
125 6PZ -0.00053 0.00338 -0.00002 0.00004 0.00002
|
|
126 7PX -0.00149 0.00464 -0.00003 0.00005 0.00006
|
|
127 7PY 0.00052 0.00268 -0.00002 0.00006 -0.00002
|
|
128 7PZ -0.00050 0.00707 -0.00004 0.00004 0.00002
|
|
129 8D 0 0.00001 0.00029 0.00000 0.00000 0.00000
|
|
130 8D+1 -0.00008 0.00026 0.00000 0.00000 0.00000
|
|
131 8D-1 -0.00001 0.00015 0.00000 0.00000 0.00000
|
|
132 8D+2 -0.00013 -0.00015 0.00000 0.00000 0.00001
|
|
133 8D-2 0.00000 -0.00025 0.00000 0.00001 0.00000
|
|
134 9D 0 0.00009 0.00047 0.00000 -0.00001 0.00000
|
|
135 9D+1 -0.00023 0.00111 -0.00001 0.00001 0.00001
|
|
136 9D-1 -0.00004 0.00064 0.00000 0.00001 0.00000
|
|
137 9D+2 -0.00030 0.00043 0.00000 0.00000 0.00001
|
|
138 9D-2 -0.00007 0.00074 0.00000 0.00002 0.00000
|
|
139 10F 0 0.00002 -0.00012 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00001 0.00019 0.00000 0.00000 0.00000
|
|
141 10F-1 -0.00001 0.00011 0.00000 0.00000 0.00000
|
|
142 10F+2 -0.00004 0.00008 0.00000 0.00000 0.00000
|
|
143 10F-2 -0.00002 0.00014 0.00000 0.00000 0.00000
|
|
144 10F+3 -0.00006 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 -0.00003 0.00007 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00001
|
|
22 10D-2 0.00000 0.00001
|
|
23 11D 0 0.00000 0.00000 0.00005
|
|
24 11D+1 0.00000 0.00006 0.00000 0.00024
|
|
25 11D-1 0.00006 0.00000 0.00000 0.00000 0.00024
|
|
26 11D+2 0.00004 0.00000 0.00000 0.00000 0.00018
|
|
27 11D-2 0.00000 0.00004 0.00000 0.00018 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00007 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00007 0.00000 0.00027 0.00000
|
|
30 12D-1 0.00007 0.00000 0.00000 0.00000 0.00027
|
|
31 12D+2 0.00004 0.00000 0.00000 0.00000 0.00015
|
|
32 12D-2 0.00000 0.00004 0.00000 0.00015 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 -0.00002
|
|
37 13F-2 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00001 0.00000 0.00002 0.00000
|
|
42 14F-1 0.00001 0.00000 0.00000 0.00000 0.00002
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
44 14F-2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
56 2 H 1S -0.00023 0.00000 -0.00009 0.00000 -0.00097
|
|
57 2S -0.00061 0.00000 -0.00018 0.00000 -0.00255
|
|
58 3S -0.00085 0.00000 -0.00036 0.00000 -0.00357
|
|
59 4S -0.00024 0.00000 0.00002 0.00000 -0.00103
|
|
60 5PX 0.00000 -0.00001 0.00000 -0.00004 0.00000
|
|
61 5PY 0.00002 0.00000 0.00001 0.00000 0.00007
|
|
62 5PZ -0.00001 0.00000 -0.00002 0.00000 -0.00004
|
|
63 6PX 0.00000 -0.00003 0.00000 -0.00011 0.00000
|
|
64 6PY 0.00006 0.00000 0.00004 0.00000 0.00024
|
|
65 6PZ -0.00004 0.00000 -0.00007 0.00000 -0.00015
|
|
66 7PX 0.00000 -0.00005 0.00000 -0.00020 0.00000
|
|
67 7PY 0.00007 0.00000 0.00011 0.00000 0.00030
|
|
68 7PZ -0.00003 0.00000 -0.00011 0.00000 -0.00014
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00001 0.00000 0.00001 0.00000 0.00002
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
74 9D 0 0.00001 0.00000 0.00000 0.00000 0.00003
|
|
75 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
76 9D-1 0.00002 0.00000 0.00002 0.00000 0.00006
|
|
77 9D+2 0.00001 0.00000 0.00002 0.00000 0.00006
|
|
78 9D-2 0.00000 0.00001 0.00000 0.00004 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
86 3 H 1S 0.00012 -0.00020 -0.00009 -0.00084 0.00048
|
|
87 2S 0.00030 -0.00053 -0.00018 -0.00221 0.00128
|
|
88 3S 0.00042 -0.00074 -0.00036 -0.00309 0.00179
|
|
89 4S 0.00012 -0.00021 0.00002 -0.00089 0.00051
|
|
90 5PX -0.00001 0.00001 0.00001 0.00005 -0.00005
|
|
91 5PY 0.00000 -0.00001 -0.00001 -0.00005 -0.00001
|
|
92 5PZ 0.00001 -0.00001 -0.00002 -0.00004 0.00002
|
|
93 6PX -0.00004 0.00004 0.00004 0.00015 -0.00015
|
|
94 6PY 0.00000 -0.00004 -0.00002 -0.00015 -0.00002
|
|
95 6PZ 0.00002 -0.00003 -0.00007 -0.00013 0.00008
|
|
96 7PX -0.00005 0.00004 0.00010 0.00017 -0.00021
|
|
97 7PY -0.00002 -0.00005 -0.00006 -0.00021 -0.00007
|
|
98 7PZ 0.00002 -0.00003 -0.00011 -0.00012 0.00007
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00001 0.00002 -0.00001
|
|
101 8D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
104 9D 0 0.00000 0.00001 0.00000 0.00002 -0.00001
|
|
105 9D+1 -0.00001 0.00001 0.00002 0.00004 -0.00003
|
|
106 9D-1 0.00000 -0.00001 -0.00001 -0.00003 0.00001
|
|
107 9D+2 0.00001 0.00000 -0.00001 -0.00001 0.00004
|
|
108 9D-2 0.00000 0.00001 0.00002 0.00005 -0.00001
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
|
115 10F-3 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
116 4 H 1S 0.00012 0.00020 -0.00009 0.00084 0.00048
|
|
117 2S 0.00030 0.00053 -0.00018 0.00221 0.00128
|
|
118 3S 0.00042 0.00074 -0.00036 0.00309 0.00179
|
|
119 4S 0.00012 0.00021 0.00002 0.00089 0.00051
|
|
120 5PX 0.00001 0.00001 -0.00001 0.00005 0.00005
|
|
121 5PY 0.00000 0.00001 -0.00001 0.00005 -0.00001
|
|
122 5PZ 0.00001 0.00001 -0.00002 0.00004 0.00002
|
|
123 6PX 0.00004 0.00004 -0.00004 0.00015 0.00015
|
|
124 6PY 0.00000 0.00004 -0.00002 0.00015 -0.00002
|
|
125 6PZ 0.00002 0.00003 -0.00007 0.00013 0.00008
|
|
126 7PX 0.00005 0.00004 -0.00010 0.00017 0.00021
|
|
127 7PY -0.00002 0.00005 -0.00006 0.00021 -0.00007
|
|
128 7PZ 0.00002 0.00003 -0.00011 0.00012 0.00007
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 -0.00001 0.00002 0.00001
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
134 9D 0 0.00000 -0.00001 0.00000 -0.00002 -0.00001
|
|
135 9D+1 0.00001 0.00001 -0.00002 0.00004 0.00003
|
|
136 9D-1 0.00000 0.00001 -0.00001 0.00003 0.00001
|
|
137 9D+2 0.00001 0.00000 -0.00001 0.00001 0.00004
|
|
138 9D-2 0.00000 0.00001 -0.00002 0.00005 0.00001
|
|
139 10F 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 -0.00001 0.00001
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00013
|
|
27 11D-2 0.00000 0.00013
|
|
28 12D 0 0.00000 0.00000 0.00021
|
|
29 12D+1 0.00000 0.00020 0.00000 0.00031
|
|
30 12D-1 0.00020 0.00000 0.00000 0.00000 0.00031
|
|
31 12D+2 0.00011 0.00000 0.00000 0.00000 0.00017
|
|
32 12D-2 0.00000 0.00011 0.00000 0.00017 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00001 0.00000 0.00001 0.00000
|
|
35 13F-1 0.00001 0.00000 0.00000 0.00000 0.00001
|
|
36 13F+2 -0.00001 0.00000 0.00000 0.00000 -0.00002
|
|
37 13F-2 0.00000 -0.00001 0.00000 -0.00002 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00006 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00002 0.00000 0.00003 0.00000
|
|
42 14F-1 0.00002 0.00000 0.00000 0.00000 0.00003
|
|
43 14F+2 -0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
44 14F-2 0.00000 -0.00001 0.00000 -0.00001 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
48 15G+1 0.00000 -0.00001 0.00000 -0.00001 0.00000
|
|
49 15G-1 -0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
54 15G+4 -0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
55 15G-4 0.00000 0.00001 0.00000 0.00001 0.00000
|
|
56 2 H 1S -0.00071 0.00000 0.00020 0.00000 -0.00110
|
|
57 2S -0.00186 0.00000 0.00056 0.00000 -0.00290
|
|
58 3S -0.00261 0.00000 -0.00015 0.00000 -0.00406
|
|
59 4S -0.00075 0.00000 0.00011 0.00000 -0.00117
|
|
60 5PX 0.00000 -0.00003 0.00000 -0.00005 0.00000
|
|
61 5PY 0.00005 0.00000 -0.00003 0.00000 0.00008
|
|
62 5PZ -0.00003 0.00000 -0.00004 0.00000 -0.00005
|
|
63 6PX 0.00000 -0.00008 0.00000 -0.00012 0.00000
|
|
64 6PY 0.00018 0.00000 -0.00001 0.00000 0.00027
|
|
65 6PZ -0.00011 0.00000 -0.00015 0.00000 -0.00017
|
|
66 7PX 0.00000 -0.00014 0.00000 -0.00022 0.00000
|
|
67 7PY 0.00022 0.00000 0.00024 0.00000 0.00034
|
|
68 7PZ -0.00010 0.00000 -0.00031 0.00000 -0.00016
|
|
69 8D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
71 8D-1 0.00002 0.00000 0.00001 0.00000 0.00003
|
|
72 8D+2 0.00001 0.00000 -0.00001 0.00000 0.00002
|
|
73 8D-2 0.00000 0.00001 0.00000 0.00002 0.00000
|
|
74 9D 0 0.00002 0.00000 -0.00002 0.00000 0.00003
|
|
75 9D+1 0.00000 -0.00001 0.00000 -0.00001 0.00000
|
|
76 9D-1 0.00005 0.00000 0.00006 0.00000 0.00007
|
|
77 9D+2 0.00004 0.00000 0.00004 0.00000 0.00007
|
|
78 9D-2 0.00000 0.00003 0.00000 0.00004 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
82 10F+2 0.00001 0.00000 0.00001 0.00000 0.00001
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00001 0.00000 0.00001 0.00000
|
|
85 10F-3 -0.00001 0.00000 0.00000 0.00000 -0.00001
|
|
86 3 H 1S 0.00035 -0.00061 0.00020 -0.00095 0.00055
|
|
87 2S 0.00093 -0.00161 0.00056 -0.00251 0.00145
|
|
88 3S 0.00130 -0.00226 -0.00015 -0.00352 0.00203
|
|
89 4S 0.00037 -0.00065 0.00011 -0.00101 0.00058
|
|
90 5PX -0.00004 0.00003 -0.00003 0.00005 -0.00006
|
|
91 5PY -0.00001 -0.00004 0.00002 -0.00006 -0.00001
|
|
92 5PZ 0.00002 -0.00003 -0.00004 -0.00004 0.00002
|
|
93 6PX -0.00011 0.00011 -0.00001 0.00018 -0.00017
|
|
94 6PY -0.00001 -0.00011 0.00000 -0.00017 -0.00002
|
|
95 6PZ 0.00006 -0.00010 -0.00015 -0.00015 0.00009
|
|
96 7PX -0.00016 0.00013 0.00021 0.00020 -0.00024
|
|
97 7PY -0.00005 -0.00016 -0.00012 -0.00024 -0.00008
|
|
98 7PZ 0.00005 -0.00009 -0.00031 -0.00014 0.00008
|
|
99 8D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
100 8D+1 -0.00001 0.00001 0.00001 0.00002 -0.00001
|
|
101 8D-1 0.00000 -0.00001 -0.00001 -0.00001 0.00000
|
|
102 8D+2 0.00001 0.00000 0.00001 0.00000 0.00002
|
|
103 8D-2 0.00000 0.00001 -0.00001 0.00002 0.00000
|
|
104 9D 0 -0.00001 0.00002 -0.00002 0.00003 -0.00001
|
|
105 9D+1 -0.00002 0.00003 0.00005 0.00005 -0.00004
|
|
106 9D-1 0.00000 -0.00002 -0.00003 -0.00004 0.00001
|
|
107 9D+2 0.00003 -0.00001 -0.00002 -0.00001 0.00005
|
|
108 9D-2 -0.00001 0.00004 0.00003 0.00006 -0.00001
|
|
109 10F 0 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
113 10F-2 0.00000 0.00001 0.00001 0.00001 0.00000
|
|
114 10F+3 -0.00001 0.00000 0.00000 -0.00001 -0.00001
|
|
115 10F-3 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
116 4 H 1S 0.00035 0.00061 0.00020 0.00095 0.00055
|
|
117 2S 0.00093 0.00161 0.00056 0.00251 0.00145
|
|
118 3S 0.00130 0.00226 -0.00015 0.00352 0.00203
|
|
119 4S 0.00037 0.00065 0.00011 0.00101 0.00058
|
|
120 5PX 0.00004 0.00003 0.00003 0.00005 0.00006
|
|
121 5PY -0.00001 0.00004 0.00002 0.00006 -0.00001
|
|
122 5PZ 0.00002 0.00003 -0.00004 0.00004 0.00002
|
|
123 6PX 0.00011 0.00011 0.00001 0.00018 0.00017
|
|
124 6PY -0.00001 0.00011 0.00000 0.00017 -0.00002
|
|
125 6PZ 0.00006 0.00010 -0.00015 0.00015 0.00009
|
|
126 7PX 0.00016 0.00013 -0.00021 0.00020 0.00024
|
|
127 7PY -0.00005 0.00016 -0.00012 0.00024 -0.00008
|
|
128 7PZ 0.00005 0.00009 -0.00031 0.00014 0.00008
|
|
129 8D 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
130 8D+1 0.00001 0.00001 -0.00001 0.00002 0.00001
|
|
131 8D-1 0.00000 0.00001 -0.00001 0.00001 0.00000
|
|
132 8D+2 0.00001 0.00000 0.00001 0.00000 0.00002
|
|
133 8D-2 0.00000 0.00001 0.00001 0.00002 0.00000
|
|
134 9D 0 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001
|
|
135 9D+1 0.00002 0.00003 -0.00005 0.00005 0.00004
|
|
136 9D-1 0.00000 0.00002 -0.00003 0.00004 0.00001
|
|
137 9D+2 0.00003 0.00001 -0.00002 0.00001 0.00005
|
|
138 9D-2 0.00001 0.00004 -0.00003 0.00006 0.00001
|
|
139 10F 0 0.00000 0.00000 0.00001 -0.00001 0.00000
|
|
140 10F+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
143 10F-2 0.00000 0.00001 -0.00001 0.00001 0.00000
|
|
144 10F+3 0.00001 0.00000 0.00000 -0.00001 0.00001
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
31 32 33 34 35
|
|
31 12D+2 0.00010
|
|
32 12D-2 0.00000 0.00010
|
|
33 13F 0 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00001 0.00000 0.00000
|
|
35 13F-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
49 15G-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.00061 0.00000 0.00006 0.00000 -0.00005
|
|
57 2S -0.00160 0.00000 0.00017 0.00000 -0.00012
|
|
58 3S -0.00225 0.00000 0.00008 0.00000 -0.00017
|
|
59 4S -0.00065 0.00000 0.00002 0.00000 -0.00005
|
|
60 5PX 0.00000 -0.00003 0.00000 0.00000 0.00000
|
|
61 5PY 0.00005 0.00000 -0.00001 0.00000 0.00000
|
|
62 5PZ -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
63 6PX 0.00000 -0.00007 0.00000 0.00000 0.00000
|
|
64 6PY 0.00015 0.00000 -0.00001 0.00000 0.00001
|
|
65 6PZ -0.00010 0.00000 -0.00001 0.00000 -0.00001
|
|
66 7PX 0.00000 -0.00012 0.00000 -0.00001 0.00000
|
|
67 7PY 0.00019 0.00000 0.00001 0.00000 0.00001
|
|
68 7PZ -0.00009 0.00000 -0.00003 0.00000 -0.00001
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
75 9D+1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00004 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S 0.00030 -0.00053 0.00006 -0.00004 0.00002
|
|
87 2S 0.00080 -0.00139 0.00017 -0.00010 0.00006
|
|
88 3S 0.00112 -0.00195 0.00008 -0.00015 0.00008
|
|
89 4S 0.00032 -0.00056 0.00002 -0.00004 0.00002
|
|
90 5PX -0.00003 0.00003 -0.00001 0.00000 0.00000
|
|
91 5PY -0.00001 -0.00003 0.00000 0.00000 0.00000
|
|
92 5PZ 0.00001 -0.00002 0.00000 0.00000 0.00000
|
|
93 6PX -0.00009 0.00010 -0.00001 0.00001 -0.00001
|
|
94 6PY -0.00001 -0.00009 0.00001 -0.00001 0.00000
|
|
95 6PZ 0.00005 -0.00008 -0.00001 -0.00001 0.00000
|
|
96 7PX -0.00013 0.00011 0.00001 0.00001 -0.00001
|
|
97 7PY -0.00005 -0.00013 -0.00001 -0.00001 0.00000
|
|
98 7PZ 0.00004 -0.00008 -0.00003 -0.00001 0.00000
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 -0.00001 0.00001 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
104 9D 0 -0.00001 0.00001 0.00000 0.00000 0.00000
|
|
105 9D+1 -0.00002 0.00003 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00003 -0.00001 0.00000 0.00000 0.00000
|
|
108 9D-2 -0.00001 0.00003 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
114 10F+3 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00030 0.00053 0.00006 0.00004 0.00002
|
|
117 2S 0.00080 0.00139 0.00017 0.00010 0.00006
|
|
118 3S 0.00112 0.00195 0.00008 0.00015 0.00008
|
|
119 4S 0.00032 0.00056 0.00002 0.00004 0.00002
|
|
120 5PX 0.00003 0.00003 0.00001 0.00000 0.00000
|
|
121 5PY -0.00001 0.00003 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00001 0.00002 0.00000 0.00000 0.00000
|
|
123 6PX 0.00009 0.00010 0.00001 0.00001 0.00001
|
|
124 6PY -0.00001 0.00009 0.00001 0.00001 0.00000
|
|
125 6PZ 0.00005 0.00008 -0.00001 0.00001 0.00000
|
|
126 7PX 0.00013 0.00011 -0.00001 0.00001 0.00001
|
|
127 7PY -0.00005 0.00013 -0.00001 0.00001 0.00000
|
|
128 7PZ 0.00004 0.00008 -0.00003 0.00001 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
134 9D 0 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00002 0.00003 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00003 0.00001 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00001 0.00003 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 13F+2 0.00000
|
|
37 13F-2 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 -0.00001 0.00003
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00001 -0.00002
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00007 0.00000 0.00000 -0.00007 0.00018
|
|
57 2S 0.00019 0.00000 0.00000 -0.00017 0.00047
|
|
58 3S 0.00027 0.00000 0.00000 -0.00011 0.00020
|
|
59 4S 0.00008 0.00000 0.00000 -0.00001 0.00005
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY -0.00001 0.00000 0.00000 0.00001 -0.00003
|
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
63 6PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
64 6PY -0.00002 0.00000 0.00000 0.00002 -0.00004
|
|
65 6PZ 0.00001 0.00000 0.00000 0.00000 -0.00004
|
|
66 7PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
67 7PY -0.00002 0.00000 0.00000 0.00000 0.00005
|
|
68 7PZ 0.00001 0.00000 0.00000 0.00002 -0.00010
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S -0.00004 0.00006 0.00000 -0.00007 0.00018
|
|
87 2S -0.00010 0.00017 0.00000 -0.00017 0.00047
|
|
88 3S -0.00014 0.00024 0.00000 -0.00011 0.00020
|
|
89 4S -0.00004 0.00007 0.00000 -0.00001 0.00005
|
|
90 5PX 0.00000 0.00000 0.00000 0.00001 -0.00002
|
|
91 5PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
92 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
93 6PX 0.00001 -0.00001 0.00000 0.00001 -0.00003
|
|
94 6PY 0.00000 0.00001 0.00000 -0.00001 0.00002
|
|
95 6PZ -0.00001 0.00001 0.00000 0.00000 -0.00004
|
|
96 7PX 0.00002 -0.00001 0.00000 0.00000 0.00004
|
|
97 7PY 0.00001 0.00002 0.00000 0.00000 -0.00003
|
|
98 7PZ -0.00001 0.00001 0.00000 0.00002 -0.00010
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S -0.00004 -0.00006 0.00000 -0.00007 0.00018
|
|
117 2S -0.00010 -0.00017 0.00000 -0.00017 0.00047
|
|
118 3S -0.00014 -0.00024 0.00000 -0.00011 0.00020
|
|
119 4S -0.00004 -0.00007 0.00000 -0.00001 0.00005
|
|
120 5PX 0.00000 0.00000 0.00000 -0.00001 0.00002
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
123 6PX -0.00001 -0.00001 0.00000 -0.00001 0.00003
|
|
124 6PY 0.00000 -0.00001 0.00000 -0.00001 0.00002
|
|
125 6PZ -0.00001 -0.00001 0.00000 0.00000 -0.00004
|
|
126 7PX -0.00002 -0.00001 0.00000 0.00000 -0.00004
|
|
127 7PY 0.00001 -0.00002 0.00000 0.00000 -0.00003
|
|
128 7PZ -0.00001 -0.00001 0.00000 0.00002 -0.00010
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 14F+1 0.00000
|
|
42 14F-1 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 -0.00010 0.00005 0.00000 0.00000
|
|
57 2S 0.00000 -0.00026 0.00013 0.00000 0.00000
|
|
58 3S 0.00000 -0.00037 0.00019 0.00000 0.00000
|
|
59 4S 0.00000 -0.00011 0.00005 0.00000 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 6PX -0.00001 0.00000 0.00000 0.00001 0.00000
|
|
64 6PY 0.00000 0.00002 -0.00001 0.00000 0.00000
|
|
65 6PZ 0.00000 -0.00002 0.00001 0.00000 0.00000
|
|
66 7PX -0.00002 0.00000 0.00000 0.00001 0.00000
|
|
67 7PY 0.00000 0.00003 -0.00002 0.00000 0.00000
|
|
68 7PZ 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S -0.00009 0.00005 -0.00003 0.00004 0.00000
|
|
87 2S -0.00023 0.00013 -0.00007 0.00011 0.00000
|
|
88 3S -0.00032 0.00018 -0.00009 0.00016 0.00000
|
|
89 4S -0.00009 0.00005 -0.00003 0.00005 0.00000
|
|
90 5PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
91 5PY -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 6PX 0.00002 -0.00002 0.00001 -0.00001 0.00000
|
|
94 6PY -0.00002 0.00000 0.00000 0.00001 0.00000
|
|
95 6PZ -0.00001 0.00001 0.00000 0.00001 0.00000
|
|
96 7PX 0.00002 -0.00002 0.00001 -0.00001 0.00000
|
|
97 7PY -0.00002 -0.00001 0.00000 0.00001 0.00000
|
|
98 7PZ -0.00001 0.00001 0.00000 0.00001 0.00000
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00009 0.00005 -0.00003 -0.00004 0.00000
|
|
117 2S 0.00023 0.00013 -0.00007 -0.00011 0.00000
|
|
118 3S 0.00032 0.00018 -0.00009 -0.00016 0.00000
|
|
119 4S 0.00009 0.00005 -0.00003 -0.00005 0.00000
|
|
120 5PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
121 5PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00002 0.00002 -0.00001 -0.00001 0.00000
|
|
124 6PY 0.00002 0.00000 0.00000 -0.00001 0.00000
|
|
125 6PZ 0.00001 0.00001 0.00000 -0.00001 0.00000
|
|
126 7PX 0.00002 0.00002 -0.00001 -0.00001 0.00000
|
|
127 7PY 0.00002 -0.00001 0.00000 -0.00001 0.00000
|
|
128 7PZ 0.00001 0.00001 0.00000 -0.00001 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 14F-3 0.00001
|
|
47 15G 0 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S -0.00013 -0.00002 0.00000 0.00004 0.00001
|
|
57 2S -0.00034 -0.00005 0.00000 0.00010 0.00002
|
|
58 3S -0.00022 -0.00001 0.00000 0.00015 0.00003
|
|
59 4S -0.00003 -0.00001 0.00000 0.00004 0.00001
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00003 0.00000 0.00000 -0.00001 0.00000
|
|
65 6PZ 0.00000 0.00001 0.00000 0.00001 0.00000
|
|
66 7PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
67 7PY 0.00000 -0.00001 0.00000 -0.00001 0.00000
|
|
68 7PZ 0.00003 0.00001 0.00000 0.00001 0.00000
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S -0.00013 -0.00002 0.00003 -0.00002 0.00000
|
|
87 2S -0.00034 -0.00005 0.00009 -0.00005 -0.00001
|
|
88 3S -0.00022 -0.00001 0.00013 -0.00007 -0.00002
|
|
89 4S -0.00003 -0.00001 0.00004 -0.00002 0.00000
|
|
90 5PX 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 6PX 0.00003 0.00000 -0.00001 0.00001 0.00000
|
|
94 6PY -0.00002 0.00000 0.00001 0.00000 0.00000
|
|
95 6PZ 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
96 7PX 0.00000 -0.00001 -0.00001 0.00001 0.00000
|
|
97 7PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
98 7PZ 0.00003 0.00001 0.00000 0.00000 0.00000
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S -0.00013 -0.00002 -0.00003 -0.00002 0.00000
|
|
117 2S -0.00034 -0.00005 -0.00009 -0.00005 -0.00001
|
|
118 3S -0.00022 -0.00001 -0.00013 -0.00007 -0.00002
|
|
119 4S -0.00003 -0.00001 -0.00004 -0.00002 0.00000
|
|
120 5PX -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX -0.00003 0.00000 -0.00001 -0.00001 0.00000
|
|
124 6PY -0.00002 0.00000 -0.00001 0.00000 0.00000
|
|
125 6PZ 0.00000 0.00001 -0.00001 0.00000 0.00000
|
|
126 7PX 0.00000 0.00001 -0.00001 -0.00001 0.00000
|
|
127 7PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
128 7PZ 0.00003 0.00001 0.00000 0.00000 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 15G-2 0.00000
|
|
52 15G+3 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00000 0.00003 0.00004 0.00000
|
|
57 2S 0.00000 0.00000 0.00008 0.00011 0.00000
|
|
58 3S 0.00000 0.00000 0.00004 0.00015 0.00000
|
|
59 4S 0.00000 0.00000 0.00001 0.00004 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 0.00000 -0.00001 -0.00001 0.00000
|
|
65 6PZ 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
67 7PY 0.00000 0.00000 0.00001 -0.00001 0.00000
|
|
68 7PZ 0.00000 0.00000 -0.00001 0.00001 0.00000
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S 0.00001 0.00000 0.00003 -0.00002 -0.00004
|
|
87 2S 0.00002 0.00000 0.00008 -0.00005 -0.00009
|
|
88 3S 0.00003 0.00000 0.00004 -0.00008 -0.00013
|
|
89 4S 0.00001 0.00000 0.00001 -0.00002 -0.00004
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 6PX 0.00000 0.00000 -0.00001 0.00001 0.00001
|
|
94 6PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
95 6PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
96 7PX 0.00000 0.00000 0.00001 0.00001 0.00001
|
|
97 7PY 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
98 7PZ 0.00000 0.00000 -0.00001 0.00000 -0.00001
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S -0.00001 0.00000 0.00003 -0.00002 0.00004
|
|
117 2S -0.00002 0.00000 0.00008 -0.00005 0.00009
|
|
118 3S -0.00003 0.00000 0.00004 -0.00008 0.00013
|
|
119 4S -0.00001 0.00000 0.00001 -0.00002 0.00004
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00000 0.00000 0.00001 -0.00001 0.00001
|
|
124 6PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
125 6PZ 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
126 7PX 0.00000 0.00000 -0.00001 -0.00001 0.00001
|
|
127 7PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
128 7PZ 0.00000 0.00000 -0.00001 0.00000 0.00001
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 2 H 1S 0.00527
|
|
57 2S 0.01370 0.03567
|
|
58 3S 0.01659 0.04328 0.05787
|
|
59 4S 0.00440 0.01159 0.01552 0.00446
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
61 5PY -0.00050 -0.00130 -0.00142 -0.00036 0.00000
|
|
62 5PZ 0.00019 0.00048 0.00076 0.00017 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
64 6PY -0.00131 -0.00340 -0.00425 -0.00108 0.00000
|
|
65 6PZ 0.00056 0.00144 0.00255 0.00058 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
67 7PY -0.00117 -0.00300 -0.00498 -0.00117 0.00000
|
|
68 7PZ 0.00024 0.00058 0.00225 0.00044 0.00000
|
|
69 8D 0 -0.00005 -0.00012 -0.00008 -0.00002 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 -0.00010 -0.00027 -0.00040 -0.00009 0.00000
|
|
72 8D+2 -0.00013 -0.00034 -0.00036 -0.00009 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 -0.00015 -0.00039 -0.00043 -0.00013 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 -0.00022 -0.00057 -0.00102 -0.00024 0.00000
|
|
77 9D+2 -0.00024 -0.00062 -0.00099 -0.00024 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
79 10F 0 -0.00003 -0.00007 -0.00011 -0.00003 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00002 0.00005 0.00001 0.00000 0.00000
|
|
82 10F+2 -0.00004 -0.00009 -0.00016 -0.00004 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00003 0.00009 0.00013 0.00003 0.00000
|
|
86 3 H 1S -0.00056 -0.00166 -0.00493 -0.00179 0.00014
|
|
87 2S -0.00166 -0.00483 -0.01348 -0.00473 0.00037
|
|
88 3S -0.00493 -0.01348 -0.02164 -0.00735 0.00052
|
|
89 4S -0.00179 -0.00473 -0.00735 -0.00211 0.00015
|
|
90 5PX 0.00002 0.00007 0.00045 0.00017 -0.00001
|
|
91 5PY 0.00015 0.00038 0.00034 0.00007 0.00001
|
|
92 5PZ -0.00007 -0.00021 -0.00020 -0.00010 0.00001
|
|
93 6PX 0.00030 0.00085 0.00165 0.00059 -0.00003
|
|
94 6PY 0.00025 0.00062 0.00061 0.00011 0.00003
|
|
95 6PZ -0.00035 -0.00097 -0.00082 -0.00039 0.00002
|
|
96 7PX 0.00087 0.00236 0.00264 0.00099 -0.00003
|
|
97 7PY 0.00029 0.00072 0.00140 0.00027 0.00004
|
|
98 7PZ -0.00061 -0.00167 -0.00090 -0.00047 0.00002
|
|
99 8D 0 -0.00003 -0.00007 -0.00002 0.00000 0.00000
|
|
100 8D+1 0.00004 0.00010 0.00012 0.00005 0.00000
|
|
101 8D-1 0.00000 -0.00001 0.00000 -0.00001 0.00000
|
|
102 8D+2 -0.00005 -0.00013 -0.00023 -0.00007 0.00000
|
|
103 8D-2 -0.00005 -0.00012 -0.00007 -0.00001 0.00000
|
|
104 9D 0 0.00001 0.00002 0.00016 0.00004 0.00000
|
|
105 9D+1 0.00016 0.00044 0.00042 0.00016 -0.00001
|
|
106 9D-1 -0.00004 -0.00011 -0.00005 -0.00004 0.00001
|
|
107 9D+2 -0.00017 -0.00045 -0.00058 -0.00019 0.00000
|
|
108 9D-2 0.00004 0.00011 0.00005 0.00005 -0.00001
|
|
109 10F 0 0.00002 0.00004 0.00004 0.00002 0.00000
|
|
110 10F+1 0.00001 0.00004 0.00000 0.00000 0.00000
|
|
111 10F-1 -0.00002 -0.00005 -0.00003 -0.00001 0.00000
|
|
112 10F+2 -0.00002 -0.00006 -0.00007 -0.00002 0.00000
|
|
113 10F-2 0.00001 0.00003 0.00002 0.00001 0.00000
|
|
114 10F+3 0.00004 0.00009 0.00013 0.00004 0.00000
|
|
115 10F-3 -0.00001 -0.00003 -0.00004 -0.00002 0.00000
|
|
116 4 H 1S -0.00056 -0.00166 -0.00493 -0.00179 -0.00014
|
|
117 2S -0.00166 -0.00483 -0.01348 -0.00473 -0.00037
|
|
118 3S -0.00493 -0.01348 -0.02164 -0.00735 -0.00052
|
|
119 4S -0.00179 -0.00473 -0.00735 -0.00211 -0.00015
|
|
120 5PX -0.00002 -0.00007 -0.00045 -0.00017 -0.00001
|
|
121 5PY 0.00015 0.00038 0.00034 0.00007 -0.00001
|
|
122 5PZ -0.00007 -0.00021 -0.00020 -0.00010 -0.00001
|
|
123 6PX -0.00030 -0.00085 -0.00165 -0.00059 -0.00003
|
|
124 6PY 0.00025 0.00062 0.00061 0.00011 -0.00003
|
|
125 6PZ -0.00035 -0.00097 -0.00082 -0.00039 -0.00002
|
|
126 7PX -0.00087 -0.00236 -0.00264 -0.00099 -0.00003
|
|
127 7PY 0.00029 0.00072 0.00140 0.00027 -0.00004
|
|
128 7PZ -0.00061 -0.00167 -0.00090 -0.00047 -0.00002
|
|
129 8D 0 -0.00003 -0.00007 -0.00002 0.00000 0.00000
|
|
130 8D+1 -0.00004 -0.00010 -0.00012 -0.00005 0.00000
|
|
131 8D-1 0.00000 -0.00001 0.00000 -0.00001 0.00000
|
|
132 8D+2 -0.00005 -0.00013 -0.00023 -0.00007 0.00000
|
|
133 8D-2 0.00005 0.00012 0.00007 0.00001 0.00000
|
|
134 9D 0 0.00001 0.00002 0.00016 0.00004 0.00000
|
|
135 9D+1 -0.00016 -0.00044 -0.00042 -0.00016 -0.00001
|
|
136 9D-1 -0.00004 -0.00011 -0.00005 -0.00004 -0.00001
|
|
137 9D+2 -0.00017 -0.00045 -0.00058 -0.00019 0.00000
|
|
138 9D-2 -0.00004 -0.00011 -0.00005 -0.00005 -0.00001
|
|
139 10F 0 0.00002 0.00004 0.00004 0.00002 0.00000
|
|
140 10F+1 -0.00001 -0.00004 0.00000 0.00000 0.00000
|
|
141 10F-1 -0.00002 -0.00005 -0.00003 -0.00001 0.00000
|
|
142 10F+2 -0.00002 -0.00006 -0.00007 -0.00002 0.00000
|
|
143 10F-2 -0.00001 -0.00003 -0.00002 -0.00001 0.00000
|
|
144 10F+3 -0.00004 -0.00009 -0.00013 -0.00004 0.00000
|
|
145 10F-3 -0.00001 -0.00003 -0.00004 -0.00002 0.00000
|
|
61 62 63 64 65
|
|
61 5PY 0.00005
|
|
62 5PZ -0.00001 0.00002
|
|
63 6PX 0.00000 0.00000 0.00005
|
|
64 6PY 0.00012 -0.00006 0.00000 0.00034
|
|
65 6PZ -0.00004 0.00006 0.00000 -0.00017 0.00021
|
|
66 7PX 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
67 7PY 0.00008 -0.00010 0.00000 0.00035 -0.00038
|
|
68 7PZ 0.00001 0.00008 0.00000 -0.00012 0.00031
|
|
69 8D 0 0.00001 0.00000 0.00000 0.00001 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00001 -0.00001 0.00000 0.00003 -0.00003
|
|
72 8D+2 0.00001 0.00000 0.00000 0.00003 -0.00001
|
|
73 8D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
74 9D 0 0.00001 0.00000 0.00000 0.00003 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
76 9D-1 0.00001 -0.00002 0.00000 0.00007 -0.00008
|
|
77 9D+2 0.00002 -0.00002 0.00000 0.00007 -0.00007
|
|
78 9D-2 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00001 -0.00001
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00001 -0.00001
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 -0.00001 0.00001
|
|
86 3 H 1S -0.00006 -0.00007 0.00037 0.00014 -0.00035
|
|
87 2S -0.00013 -0.00021 0.00096 0.00043 -0.00097
|
|
88 3S 0.00022 -0.00020 0.00135 0.00112 -0.00082
|
|
89 4S 0.00011 -0.00010 0.00039 0.00046 -0.00039
|
|
90 5PX 0.00001 0.00001 -0.00002 -0.00001 0.00004
|
|
91 5PY -0.00002 0.00000 0.00002 -0.00004 0.00000
|
|
92 5PZ 0.00001 0.00000 0.00002 0.00001 0.00002
|
|
93 6PX 0.00000 0.00002 -0.00007 -0.00007 0.00008
|
|
94 6PY -0.00003 0.00001 0.00007 -0.00007 0.00002
|
|
95 6PZ 0.00003 0.00002 0.00006 0.00005 0.00007
|
|
96 7PX -0.00007 -0.00001 -0.00008 -0.00017 -0.00004
|
|
97 7PY -0.00002 0.00004 0.00009 -0.00010 0.00014
|
|
98 7PZ 0.00008 0.00004 0.00005 0.00009 0.00018
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00001 0.00001
|
|
100 8D+1 0.00000 0.00000 -0.00001 -0.00001 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00001 -0.00001
|
|
103 8D-2 0.00001 0.00000 -0.00001 0.00001 0.00000
|
|
104 9D 0 0.00000 0.00000 -0.00001 -0.00001 0.00002
|
|
105 9D+1 -0.00002 0.00000 -0.00002 -0.00003 -0.00002
|
|
106 9D-1 0.00000 0.00000 0.00001 0.00000 0.00002
|
|
107 9D+2 0.00001 0.00000 0.00000 0.00004 -0.00001
|
|
108 9D-2 0.00000 -0.00001 -0.00002 0.00000 -0.00002
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 -0.00001 0.00001
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S -0.00006 -0.00007 -0.00037 0.00014 -0.00035
|
|
117 2S -0.00013 -0.00021 -0.00096 0.00043 -0.00097
|
|
118 3S 0.00022 -0.00020 -0.00135 0.00112 -0.00082
|
|
119 4S 0.00011 -0.00010 -0.00039 0.00046 -0.00039
|
|
120 5PX -0.00001 -0.00001 -0.00002 0.00001 -0.00004
|
|
121 5PY -0.00002 0.00000 -0.00002 -0.00004 0.00000
|
|
122 5PZ 0.00001 0.00000 -0.00002 0.00001 0.00002
|
|
123 6PX 0.00000 -0.00002 -0.00007 0.00007 -0.00008
|
|
124 6PY -0.00003 0.00001 -0.00007 -0.00007 0.00002
|
|
125 6PZ 0.00003 0.00002 -0.00006 0.00005 0.00007
|
|
126 7PX 0.00007 0.00001 -0.00008 0.00017 0.00004
|
|
127 7PY -0.00002 0.00004 -0.00009 -0.00010 0.00014
|
|
128 7PZ 0.00008 0.00004 -0.00005 0.00009 0.00018
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00001 0.00001
|
|
130 8D+1 0.00000 0.00000 -0.00001 0.00001 0.00000
|
|
131 8D-1 0.00000 0.00000 -0.00001 0.00000 0.00001
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00001 -0.00001
|
|
133 8D-2 -0.00001 0.00000 -0.00001 -0.00001 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00001 -0.00001 0.00002
|
|
135 9D+1 0.00002 0.00000 -0.00002 0.00003 0.00002
|
|
136 9D-1 0.00000 0.00000 -0.00001 0.00000 0.00002
|
|
137 9D+2 0.00001 0.00000 0.00000 0.00004 -0.00001
|
|
138 9D-2 0.00000 0.00001 -0.00002 0.00000 0.00002
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00001 -0.00001
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 7PX 0.00016
|
|
67 7PY 0.00000 0.00069
|
|
68 7PZ 0.00000 -0.00053 0.00055
|
|
69 8D 0 0.00000 -0.00001 0.00002 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00005 -0.00003 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00002 0.00001 0.00000 0.00000
|
|
73 8D-2 -0.00002 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
75 9D+1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00015 -0.00012 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00013 -0.00009 0.00000 0.00000
|
|
78 9D-2 -0.00003 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00002 -0.00001 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00001 -0.00001 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00002 -0.00002 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
86 3 H 1S 0.00068 0.00061 -0.00061 -0.00003 0.00002
|
|
87 2S 0.00180 0.00169 -0.00167 -0.00007 0.00004
|
|
88 3S 0.00253 0.00158 -0.00090 -0.00002 0.00006
|
|
89 4S 0.00073 0.00072 -0.00047 0.00000 0.00002
|
|
90 5PX -0.00004 -0.00007 0.00008 0.00000 0.00000
|
|
91 5PY 0.00004 -0.00001 -0.00002 0.00000 0.00000
|
|
92 5PZ 0.00003 -0.00002 0.00004 0.00000 0.00000
|
|
93 6PX -0.00013 -0.00014 0.00011 0.00000 0.00000
|
|
94 6PY 0.00012 -0.00005 0.00000 0.00000 0.00000
|
|
95 6PZ 0.00011 -0.00010 0.00018 0.00001 0.00000
|
|
96 7PX -0.00014 0.00002 -0.00018 -0.00001 0.00000
|
|
97 7PY 0.00017 -0.00025 0.00022 0.00000 0.00000
|
|
98 7PZ 0.00010 -0.00027 0.00042 0.00002 0.00000
|
|
99 8D 0 0.00000 -0.00001 0.00002 0.00000 0.00000
|
|
100 8D+1 -0.00001 0.00000 -0.00001 0.00000 0.00000
|
|
101 8D-1 0.00001 -0.00001 0.00001 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00003 -0.00002 0.00000 0.00000
|
|
103 8D-2 -0.00002 0.00000 0.00002 0.00000 0.00000
|
|
104 9D 0 -0.00002 -0.00003 0.00004 0.00000 0.00000
|
|
105 9D+1 -0.00004 0.00002 -0.00005 0.00000 0.00000
|
|
106 9D-1 0.00003 -0.00003 0.00004 0.00000 0.00000
|
|
107 9D+2 0.00001 0.00003 0.00000 0.00000 0.00000
|
|
108 9D-2 -0.00004 0.00003 -0.00004 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00001 -0.00001 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 -0.00001 0.00001 -0.00001 0.00000 0.00000
|
|
114 10F+3 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
115 10F-3 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S -0.00068 0.00061 -0.00061 -0.00003 -0.00002
|
|
117 2S -0.00180 0.00169 -0.00167 -0.00007 -0.00004
|
|
118 3S -0.00253 0.00158 -0.00090 -0.00002 -0.00006
|
|
119 4S -0.00073 0.00072 -0.00047 0.00000 -0.00002
|
|
120 5PX -0.00004 0.00007 -0.00008 0.00000 0.00000
|
|
121 5PY -0.00004 -0.00001 -0.00002 0.00000 0.00000
|
|
122 5PZ -0.00003 -0.00002 0.00004 0.00000 0.00000
|
|
123 6PX -0.00013 0.00014 -0.00011 0.00000 0.00000
|
|
124 6PY -0.00012 -0.00005 0.00000 0.00000 0.00000
|
|
125 6PZ -0.00011 -0.00010 0.00018 0.00001 0.00000
|
|
126 7PX -0.00014 -0.00002 0.00018 0.00001 0.00000
|
|
127 7PY -0.00017 -0.00025 0.00022 0.00000 0.00000
|
|
128 7PZ -0.00010 -0.00027 0.00042 0.00002 0.00000
|
|
129 8D 0 0.00000 -0.00001 0.00002 0.00000 0.00000
|
|
130 8D+1 -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
131 8D-1 -0.00001 -0.00001 0.00001 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00003 -0.00002 0.00000 0.00000
|
|
133 8D-2 -0.00002 0.00000 -0.00002 0.00000 0.00000
|
|
134 9D 0 0.00002 -0.00003 0.00004 0.00000 0.00000
|
|
135 9D+1 -0.00004 -0.00002 0.00005 0.00000 0.00000
|
|
136 9D-1 -0.00003 -0.00003 0.00004 0.00000 0.00000
|
|
137 9D+2 -0.00001 0.00003 0.00000 0.00000 0.00000
|
|
138 9D-2 -0.00004 -0.00003 0.00004 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
140 10F+1 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 -0.00001 -0.00001 0.00001 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00001 -0.00001 0.00000 0.00000
|
|
145 10F-3 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 8D-1 0.00000
|
|
72 8D+2 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00001
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S 0.00003 -0.00002 -0.00006 0.00001 0.00005
|
|
87 2S 0.00009 -0.00004 -0.00017 0.00002 0.00012
|
|
88 3S 0.00011 0.00006 -0.00024 0.00016 0.00017
|
|
89 4S 0.00005 0.00003 -0.00007 0.00004 0.00005
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 6PX -0.00001 0.00000 0.00001 -0.00001 -0.00001
|
|
94 6PY -0.00001 -0.00001 -0.00001 -0.00001 0.00001
|
|
95 6PZ -0.00001 0.00001 -0.00001 0.00002 0.00001
|
|
96 7PX 0.00000 -0.00002 0.00001 -0.00004 -0.00001
|
|
97 7PY -0.00002 0.00000 -0.00002 0.00000 0.00001
|
|
98 7PZ -0.00001 0.00002 -0.00001 0.00004 0.00001
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00003 -0.00002 0.00006 0.00001 -0.00005
|
|
117 2S 0.00009 -0.00004 0.00017 0.00002 -0.00012
|
|
118 3S 0.00011 0.00006 0.00024 0.00016 -0.00017
|
|
119 4S 0.00005 0.00003 0.00007 0.00004 -0.00005
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00001 0.00000 0.00001 0.00001 -0.00001
|
|
124 6PY -0.00001 -0.00001 0.00001 -0.00001 -0.00001
|
|
125 6PZ -0.00001 0.00001 0.00001 0.00002 -0.00001
|
|
126 7PX 0.00000 0.00002 0.00001 0.00004 -0.00001
|
|
127 7PY -0.00002 0.00000 0.00002 0.00000 -0.00001
|
|
128 7PZ -0.00001 0.00002 0.00001 0.00004 -0.00001
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 9D-1 0.00003
|
|
77 9D+2 0.00003 0.00002
|
|
78 9D-2 0.00000 0.00000 0.00001
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S 0.00016 0.00011 -0.00013 0.00002 -0.00001
|
|
87 2S 0.00044 0.00032 -0.00034 0.00004 -0.00002
|
|
88 3S 0.00039 0.00033 -0.00047 0.00004 -0.00003
|
|
89 4S 0.00016 0.00014 -0.00014 0.00002 -0.00001
|
|
90 5PX -0.00002 -0.00001 0.00001 0.00000 0.00000
|
|
91 5PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
92 5PZ -0.00001 0.00000 -0.00001 0.00000 0.00000
|
|
93 6PX -0.00004 -0.00003 0.00002 0.00000 0.00000
|
|
94 6PY -0.00001 -0.00001 -0.00002 0.00000 0.00000
|
|
95 6PZ -0.00002 -0.00001 -0.00002 0.00000 0.00000
|
|
96 7PX 0.00001 -0.00001 0.00003 0.00000 0.00000
|
|
97 7PY -0.00005 -0.00004 -0.00003 -0.00001 0.00000
|
|
98 7PZ -0.00007 -0.00004 -0.00002 -0.00001 0.00000
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
105 9D+1 0.00001 0.00000 0.00001 0.00000 0.00000
|
|
106 9D-1 -0.00001 0.00000 -0.00001 0.00000 0.00000
|
|
107 9D+2 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00001 0.00001 0.00001 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00016 0.00011 0.00013 0.00002 0.00001
|
|
117 2S 0.00044 0.00032 0.00034 0.00004 0.00002
|
|
118 3S 0.00039 0.00033 0.00047 0.00004 0.00003
|
|
119 4S 0.00016 0.00014 0.00014 0.00002 0.00001
|
|
120 5PX 0.00002 0.00001 0.00001 0.00000 0.00000
|
|
121 5PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
122 5PZ -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
123 6PX 0.00004 0.00003 0.00002 0.00000 0.00000
|
|
124 6PY -0.00001 -0.00001 0.00002 0.00000 0.00000
|
|
125 6PZ -0.00002 -0.00001 0.00002 0.00000 0.00000
|
|
126 7PX -0.00001 0.00001 0.00003 0.00000 0.00000
|
|
127 7PY -0.00005 -0.00004 0.00003 -0.00001 0.00000
|
|
128 7PZ -0.00007 -0.00004 0.00002 -0.00001 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
135 9D+1 -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
136 9D-1 -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
137 9D+2 0.00001 0.00001 0.00000 0.00000 0.00000
|
|
138 9D-2 -0.00001 -0.00001 0.00001 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 10F-1 0.00000
|
|
82 10F+2 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S 0.00002 0.00002 -0.00001 -0.00004 -0.00001
|
|
87 2S 0.00005 0.00006 -0.00004 -0.00009 -0.00003
|
|
88 3S 0.00002 0.00005 -0.00005 -0.00013 -0.00004
|
|
89 4S 0.00001 0.00002 -0.00001 -0.00004 -0.00002
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 6PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
94 6PY 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
95 6PZ -0.00001 0.00000 0.00000 -0.00001 0.00000
|
|
96 7PX 0.00001 0.00000 0.00000 0.00001 0.00000
|
|
97 7PY 0.00000 -0.00001 0.00000 -0.00001 0.00000
|
|
98 7PZ -0.00001 -0.00001 0.00000 -0.00001 0.00000
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00002 0.00002 0.00001 0.00004 -0.00001
|
|
117 2S 0.00005 0.00006 0.00004 0.00009 -0.00003
|
|
118 3S 0.00002 0.00005 0.00005 0.00013 -0.00004
|
|
119 4S 0.00001 0.00002 0.00001 0.00004 -0.00002
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
124 6PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
125 6PZ -0.00001 0.00000 0.00000 0.00001 0.00000
|
|
126 7PX -0.00001 0.00000 0.00000 0.00001 0.00000
|
|
127 7PY 0.00000 -0.00001 0.00000 0.00001 0.00000
|
|
128 7PZ -0.00001 -0.00001 0.00000 0.00001 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 3 H 1S 0.00527
|
|
87 2S 0.01370 0.03567
|
|
88 3S 0.01659 0.04328 0.05787
|
|
89 4S 0.00440 0.01159 0.01552 0.00446
|
|
90 5PX -0.00044 -0.00113 -0.00123 -0.00031 0.00004
|
|
91 5PY 0.00025 0.00065 0.00071 0.00018 -0.00002
|
|
92 5PZ 0.00019 0.00048 0.00076 0.00017 -0.00001
|
|
93 6PX -0.00114 -0.00295 -0.00368 -0.00094 0.00010
|
|
94 6PY 0.00066 0.00170 0.00212 0.00054 -0.00005
|
|
95 6PZ 0.00056 0.00144 0.00255 0.00058 -0.00003
|
|
96 7PX -0.00101 -0.00260 -0.00432 -0.00101 0.00007
|
|
97 7PY 0.00059 0.00150 0.00249 0.00058 -0.00002
|
|
98 7PZ 0.00024 0.00058 0.00225 0.00044 0.00001
|
|
99 8D 0 -0.00005 -0.00012 -0.00008 -0.00002 0.00001
|
|
100 8D+1 -0.00009 -0.00023 -0.00035 -0.00008 0.00001
|
|
101 8D-1 0.00005 0.00013 0.00020 0.00005 0.00000
|
|
102 8D+2 0.00007 0.00017 0.00018 0.00005 -0.00001
|
|
103 8D-2 -0.00011 -0.00029 -0.00031 -0.00008 0.00001
|
|
104 9D 0 -0.00015 -0.00039 -0.00043 -0.00013 0.00001
|
|
105 9D+1 -0.00019 -0.00049 -0.00089 -0.00021 0.00001
|
|
106 9D-1 0.00011 0.00029 0.00051 0.00012 0.00000
|
|
107 9D+2 0.00012 0.00031 0.00050 0.00012 -0.00001
|
|
108 9D-2 -0.00021 -0.00054 -0.00086 -0.00021 0.00001
|
|
109 10F 0 -0.00003 -0.00007 -0.00011 -0.00003 0.00000
|
|
110 10F+1 0.00002 0.00004 0.00001 0.00000 0.00000
|
|
111 10F-1 -0.00001 -0.00002 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00002 0.00005 0.00008 0.00002 0.00000
|
|
113 10F-2 -0.00003 -0.00008 -0.00014 -0.00003 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00003 0.00009 0.00013 0.00003 0.00000
|
|
116 4 H 1S -0.00056 -0.00166 -0.00493 -0.00179 -0.00012
|
|
117 2S -0.00166 -0.00483 -0.01348 -0.00473 -0.00030
|
|
118 3S -0.00493 -0.01348 -0.02164 -0.00735 -0.00007
|
|
119 4S -0.00179 -0.00473 -0.00735 -0.00211 0.00002
|
|
120 5PX 0.00012 0.00030 0.00007 -0.00002 -0.00002
|
|
121 5PY -0.00009 -0.00026 -0.00056 -0.00019 0.00000
|
|
122 5PZ -0.00007 -0.00021 -0.00020 -0.00010 0.00000
|
|
123 6PX 0.00006 0.00011 -0.00030 -0.00021 -0.00004
|
|
124 6PY -0.00039 -0.00105 -0.00173 -0.00057 0.00001
|
|
125 6PZ -0.00035 -0.00097 -0.00082 -0.00039 0.00002
|
|
126 7PX -0.00018 -0.00056 -0.00011 -0.00026 -0.00001
|
|
127 7PY -0.00090 -0.00241 -0.00298 -0.00099 0.00006
|
|
128 7PZ -0.00061 -0.00167 -0.00090 -0.00047 0.00006
|
|
129 8D 0 -0.00003 -0.00007 -0.00002 0.00000 0.00000
|
|
130 8D+1 -0.00002 -0.00006 -0.00006 -0.00004 0.00000
|
|
131 8D-1 -0.00003 -0.00009 -0.00011 -0.00004 0.00000
|
|
132 8D+2 0.00006 0.00017 0.00018 0.00004 -0.00001
|
|
133 8D-2 -0.00002 -0.00005 -0.00017 -0.00006 0.00000
|
|
134 9D 0 0.00001 0.00002 0.00016 0.00004 0.00000
|
|
135 9D+1 -0.00012 -0.00032 -0.00025 -0.00012 0.00001
|
|
136 9D-1 -0.00012 -0.00032 -0.00034 -0.00012 0.00001
|
|
137 9D+2 0.00005 0.00013 0.00025 0.00005 -0.00001
|
|
138 9D-2 -0.00016 -0.00045 -0.00052 -0.00019 0.00001
|
|
139 10F 0 0.00002 0.00004 0.00004 0.00002 0.00000
|
|
140 10F+1 -0.00002 -0.00006 -0.00003 -0.00001 0.00000
|
|
141 10F-1 0.00000 -0.00001 0.00002 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
143 10F-2 -0.00002 -0.00007 -0.00007 -0.00003 0.00000
|
|
144 10F+3 0.00004 0.00009 0.00013 0.00004 0.00000
|
|
145 10F-3 -0.00001 -0.00003 -0.00004 -0.00002 0.00000
|
|
91 92 93 94 95
|
|
91 5PY 0.00002
|
|
92 5PZ 0.00001 0.00002
|
|
93 6PX -0.00005 -0.00005 0.00026
|
|
94 6PY 0.00004 0.00003 -0.00013 0.00012
|
|
95 6PZ 0.00002 0.00006 -0.00015 0.00009 0.00021
|
|
96 7PX -0.00002 -0.00009 0.00028 -0.00011 -0.00033
|
|
97 7PY 0.00005 0.00005 -0.00011 0.00015 0.00019
|
|
98 7PZ -0.00001 0.00008 -0.00010 0.00006 0.00031
|
|
99 8D 0 0.00000 0.00000 0.00001 -0.00001 0.00000
|
|
100 8D+1 0.00000 -0.00001 0.00002 -0.00001 -0.00002
|
|
101 8D-1 0.00000 0.00000 -0.00001 0.00001 0.00001
|
|
102 8D+2 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
103 8D-2 -0.00001 0.00000 0.00002 -0.00002 -0.00001
|
|
104 9D 0 -0.00001 0.00000 0.00003 -0.00002 0.00000
|
|
105 9D+1 0.00000 -0.00002 0.00005 -0.00003 -0.00007
|
|
106 9D-1 0.00000 0.00001 -0.00003 0.00002 0.00004
|
|
107 9D+2 0.00000 0.00001 -0.00004 0.00001 0.00003
|
|
108 9D-2 -0.00001 -0.00002 0.00005 -0.00004 -0.00006
|
|
109 10F 0 0.00000 0.00000 0.00001 0.00000 -0.00001
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 -0.00001 0.00000 0.00001
|
|
113 10F-2 0.00000 0.00000 0.00001 -0.00001 -0.00001
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 -0.00001 0.00000 0.00001
|
|
116 4 H 1S -0.00009 -0.00007 -0.00006 -0.00039 -0.00035
|
|
117 2S -0.00026 -0.00021 -0.00011 -0.00105 -0.00097
|
|
118 3S -0.00056 -0.00020 0.00030 -0.00173 -0.00082
|
|
119 4S -0.00019 -0.00010 0.00021 -0.00057 -0.00039
|
|
120 5PX 0.00000 0.00000 -0.00004 -0.00001 -0.00002
|
|
121 5PY 0.00000 -0.00001 0.00002 -0.00002 -0.00004
|
|
122 5PZ -0.00001 0.00000 0.00000 -0.00002 0.00002
|
|
123 6PX -0.00002 0.00000 -0.00007 -0.00007 -0.00002
|
|
124 6PY -0.00002 -0.00002 0.00007 -0.00007 -0.00008
|
|
125 6PZ -0.00004 0.00002 0.00002 -0.00008 0.00007
|
|
126 7PX -0.00005 0.00004 -0.00006 -0.00010 0.00014
|
|
127 7PY -0.00004 -0.00001 0.00016 -0.00011 -0.00004
|
|
128 7PZ -0.00006 0.00004 0.00005 -0.00009 0.00018
|
|
129 8D 0 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
130 8D+1 0.00000 0.00000 0.00000 -0.00001 0.00001
|
|
131 8D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
132 8D+2 0.00000 0.00000 -0.00002 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 -0.00001 -0.00001
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00001 0.00002
|
|
135 9D+1 -0.00001 0.00001 0.00000 -0.00003 0.00002
|
|
136 9D-1 -0.00001 0.00000 0.00002 -0.00002 0.00001
|
|
137 9D+2 0.00000 0.00001 -0.00002 -0.00001 0.00002
|
|
138 9D-2 -0.00001 0.00000 0.00002 -0.00003 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 -0.00001 0.00000 0.00001
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 7PX 0.00056
|
|
97 7PY -0.00023 0.00029
|
|
98 7PZ -0.00046 0.00027 0.00055
|
|
99 8D 0 -0.00001 0.00000 0.00002 0.00000
|
|
100 8D+1 0.00004 -0.00002 -0.00003 0.00000 0.00000
|
|
101 8D-1 -0.00002 0.00002 0.00002 0.00000 0.00000
|
|
102 8D+2 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00001 -0.00001 0.00001 0.00000 0.00000
|
|
104 9D 0 0.00001 -0.00001 0.00001 0.00000 0.00000
|
|
105 9D+1 0.00011 -0.00006 -0.00011 0.00000 0.00001
|
|
106 9D-1 -0.00006 0.00005 0.00006 0.00000 0.00000
|
|
107 9D+2 -0.00007 0.00001 0.00005 0.00000 0.00000
|
|
108 9D-2 0.00009 -0.00007 -0.00008 0.00000 0.00001
|
|
109 10F 0 0.00001 -0.00001 -0.00001 0.00000 0.00000
|
|
110 10F+1 0.00001 0.00000 -0.00001 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
112 10F+2 -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
113 10F-2 0.00001 -0.00001 -0.00001 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
115 10F-3 -0.00001 0.00001 0.00001 0.00000 0.00000
|
|
116 4 H 1S 0.00018 -0.00090 -0.00061 -0.00003 0.00002
|
|
117 2S 0.00056 -0.00241 -0.00167 -0.00007 0.00006
|
|
118 3S 0.00011 -0.00298 -0.00090 -0.00002 0.00006
|
|
119 4S 0.00026 -0.00099 -0.00047 0.00000 0.00004
|
|
120 5PX -0.00001 -0.00006 -0.00006 0.00000 0.00000
|
|
121 5PY 0.00005 -0.00004 -0.00006 0.00000 0.00000
|
|
122 5PZ -0.00004 -0.00001 0.00004 0.00000 0.00000
|
|
123 6PX -0.00006 -0.00016 -0.00005 -0.00001 0.00000
|
|
124 6PY 0.00010 -0.00011 -0.00009 0.00000 0.00001
|
|
125 6PZ -0.00014 -0.00004 0.00018 0.00001 -0.00001
|
|
126 7PX -0.00031 -0.00008 0.00028 0.00001 -0.00002
|
|
127 7PY 0.00008 -0.00008 0.00005 0.00001 0.00001
|
|
128 7PZ -0.00028 0.00005 0.00042 0.00002 -0.00001
|
|
129 8D 0 -0.00001 0.00001 0.00002 0.00000 0.00000
|
|
130 8D+1 -0.00002 -0.00001 0.00001 0.00000 0.00000
|
|
131 8D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
132 8D+2 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00002 -0.00002 -0.00002 0.00000 0.00000
|
|
134 9D 0 -0.00002 0.00003 0.00004 0.00000 0.00000
|
|
135 9D+1 -0.00005 -0.00002 0.00006 0.00000 0.00000
|
|
136 9D-1 -0.00001 -0.00001 0.00003 0.00000 0.00000
|
|
137 9D+2 -0.00005 -0.00001 0.00004 0.00000 0.00000
|
|
138 9D-2 -0.00001 -0.00003 0.00002 0.00000 0.00000
|
|
139 10F 0 0.00001 0.00000 -0.00001 0.00000 0.00000
|
|
140 10F+1 -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
141 10F-1 -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
142 10F+2 -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
144 10F+3 -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 102 103 104 105
|
|
101 8D-1 0.00000
|
|
102 8D+2 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00001
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S -0.00003 0.00006 0.00002 0.00001 0.00012
|
|
117 2S -0.00009 0.00017 0.00005 0.00002 0.00032
|
|
118 3S -0.00011 0.00018 0.00017 0.00016 0.00025
|
|
119 4S -0.00004 0.00004 0.00006 0.00004 0.00012
|
|
120 5PX 0.00000 0.00001 0.00000 0.00000 0.00001
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
123 6PX 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
124 6PY -0.00001 0.00000 0.00001 0.00001 0.00003
|
|
125 6PZ 0.00000 0.00000 0.00001 0.00002 -0.00002
|
|
126 7PX 0.00000 0.00001 0.00002 0.00002 -0.00005
|
|
127 7PY -0.00001 -0.00001 0.00002 0.00003 0.00002
|
|
128 7PZ 0.00000 0.00000 0.00002 0.00004 -0.00006
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
135 9D+1 0.00000 0.00000 0.00001 0.00001 -0.00001
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 9D-1 0.00001
|
|
107 9D+2 0.00001 0.00001
|
|
108 9D-2 -0.00001 -0.00001 0.00002
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S -0.00012 0.00005 0.00016 0.00002 0.00002
|
|
117 2S -0.00032 0.00013 0.00045 0.00004 0.00006
|
|
118 3S -0.00034 0.00025 0.00052 0.00004 0.00003
|
|
119 4S -0.00012 0.00005 0.00019 0.00002 0.00001
|
|
120 5PX -0.00001 0.00001 0.00001 0.00000 0.00000
|
|
121 5PY -0.00001 0.00000 0.00001 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
123 6PX -0.00002 0.00002 0.00002 0.00000 0.00000
|
|
124 6PY -0.00002 -0.00001 0.00003 0.00000 0.00000
|
|
125 6PZ 0.00001 0.00002 0.00000 0.00000 0.00000
|
|
126 7PX 0.00001 0.00005 -0.00001 -0.00001 -0.00001
|
|
127 7PY -0.00001 -0.00001 0.00003 0.00000 0.00000
|
|
128 7PZ 0.00003 0.00004 -0.00002 -0.00001 -0.00001
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00001 0.00000 -0.00001 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 10F-1 0.00000
|
|
112 10F+2 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00000 0.00000 0.00002 -0.00004 -0.00001
|
|
117 2S -0.00001 0.00000 0.00007 -0.00009 -0.00003
|
|
118 3S 0.00002 0.00002 0.00007 -0.00013 -0.00004
|
|
119 4S 0.00000 0.00000 0.00003 -0.00004 -0.00002
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
124 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 6PZ 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
126 7PX 0.00001 0.00001 0.00000 -0.00001 0.00000
|
|
127 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 7PZ 0.00001 0.00001 -0.00001 -0.00001 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 117 118 119 120
|
|
116 4 H 1S 0.00527
|
|
117 2S 0.01370 0.03567
|
|
118 3S 0.01659 0.04328 0.05787
|
|
119 4S 0.00440 0.01159 0.01552 0.00446
|
|
120 5PX 0.00044 0.00113 0.00123 0.00031 0.00004
|
|
121 5PY 0.00025 0.00065 0.00071 0.00018 0.00002
|
|
122 5PZ 0.00019 0.00048 0.00076 0.00017 0.00001
|
|
123 6PX 0.00114 0.00295 0.00368 0.00094 0.00010
|
|
124 6PY 0.00066 0.00170 0.00212 0.00054 0.00005
|
|
125 6PZ 0.00056 0.00144 0.00255 0.00058 0.00003
|
|
126 7PX 0.00101 0.00260 0.00432 0.00101 0.00007
|
|
127 7PY 0.00059 0.00150 0.00249 0.00058 0.00002
|
|
128 7PZ 0.00024 0.00058 0.00225 0.00044 -0.00001
|
|
129 8D 0 -0.00005 -0.00012 -0.00008 -0.00002 -0.00001
|
|
130 8D+1 0.00009 0.00023 0.00035 0.00008 0.00001
|
|
131 8D-1 0.00005 0.00013 0.00020 0.00005 0.00000
|
|
132 8D+2 0.00007 0.00017 0.00018 0.00005 0.00001
|
|
133 8D-2 0.00011 0.00029 0.00031 0.00008 0.00001
|
|
134 9D 0 -0.00015 -0.00039 -0.00043 -0.00013 -0.00001
|
|
135 9D+1 0.00019 0.00049 0.00089 0.00021 0.00001
|
|
136 9D-1 0.00011 0.00029 0.00051 0.00012 0.00000
|
|
137 9D+2 0.00012 0.00031 0.00050 0.00012 0.00001
|
|
138 9D-2 0.00021 0.00054 0.00086 0.00021 0.00001
|
|
139 10F 0 -0.00003 -0.00007 -0.00011 -0.00003 0.00000
|
|
140 10F+1 -0.00002 -0.00004 -0.00001 0.00000 0.00000
|
|
141 10F-1 -0.00001 -0.00002 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00002 0.00005 0.00008 0.00002 0.00000
|
|
143 10F-2 0.00003 0.00008 0.00014 0.00003 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00003 0.00009 0.00013 0.00003 0.00000
|
|
121 122 123 124 125
|
|
121 5PY 0.00002
|
|
122 5PZ 0.00001 0.00002
|
|
123 6PX 0.00005 0.00005 0.00026
|
|
124 6PY 0.00004 0.00003 0.00013 0.00012
|
|
125 6PZ 0.00002 0.00006 0.00015 0.00009 0.00021
|
|
126 7PX 0.00002 0.00009 0.00028 0.00011 0.00033
|
|
127 7PY 0.00005 0.00005 0.00011 0.00015 0.00019
|
|
128 7PZ -0.00001 0.00008 0.00010 0.00006 0.00031
|
|
129 8D 0 0.00000 0.00000 -0.00001 -0.00001 0.00000
|
|
130 8D+1 0.00000 0.00001 0.00002 0.00001 0.00002
|
|
131 8D-1 0.00000 0.00000 0.00001 0.00001 0.00001
|
|
132 8D+2 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
133 8D-2 0.00001 0.00000 0.00002 0.00002 0.00001
|
|
134 9D 0 -0.00001 0.00000 -0.00003 -0.00002 0.00000
|
|
135 9D+1 0.00000 0.00002 0.00005 0.00003 0.00007
|
|
136 9D-1 0.00000 0.00001 0.00003 0.00002 0.00004
|
|
137 9D+2 0.00000 0.00001 0.00004 0.00001 0.00003
|
|
138 9D-2 0.00001 0.00002 0.00005 0.00004 0.00006
|
|
139 10F 0 0.00000 0.00000 -0.00001 0.00000 -0.00001
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
143 10F-2 0.00000 0.00000 0.00001 0.00001 0.00001
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
126 127 128 129 130
|
|
126 7PX 0.00056
|
|
127 7PY 0.00023 0.00029
|
|
128 7PZ 0.00046 0.00027 0.00055
|
|
129 8D 0 0.00001 0.00000 0.00002 0.00000
|
|
130 8D+1 0.00004 0.00002 0.00003 0.00000 0.00000
|
|
131 8D-1 0.00002 0.00002 0.00002 0.00000 0.00000
|
|
132 8D+2 0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00001 0.00001 -0.00001 0.00000 0.00000
|
|
134 9D 0 -0.00001 -0.00001 0.00001 0.00000 0.00000
|
|
135 9D+1 0.00011 0.00006 0.00011 0.00000 0.00001
|
|
136 9D-1 0.00006 0.00005 0.00006 0.00000 0.00000
|
|
137 9D+2 0.00007 0.00001 0.00005 0.00000 0.00000
|
|
138 9D-2 0.00009 0.00007 0.00008 0.00000 0.00001
|
|
139 10F 0 -0.00001 -0.00001 -0.00001 0.00000 0.00000
|
|
140 10F+1 0.00001 0.00000 0.00001 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
142 10F+2 0.00001 0.00000 0.00001 0.00000 0.00000
|
|
143 10F-2 0.00001 0.00001 0.00001 0.00000 0.00000
|
|
144 10F+3 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00001 0.00001 0.00001 0.00000 0.00000
|
|
131 132 133 134 135
|
|
131 8D-1 0.00000
|
|
132 8D+2 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00001
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 137 138 139 140
|
|
136 9D-1 0.00001
|
|
137 9D+2 0.00001 0.00001
|
|
138 9D-2 0.00001 0.00001 0.00002
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 142 143 144 145
|
|
141 10F-1 0.00000
|
|
142 10F+2 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Full Mulliken population analysis:
|
|
1 2 3 4 5
|
|
1 1 N 1S 0.75788
|
|
2 2S 0.47517 0.45363
|
|
3 3S -0.01149 -0.05217 0.11555
|
|
4 4S -0.02134 -0.07383 0.18773 0.42898
|
|
5 5S -0.00360 -0.01341 0.04306 0.12775 0.05404
|
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 -0.00002 0.00053 0.00341 0.00133
|
|
57 2S -0.00025 -0.00113 0.00510 0.02054 0.00772
|
|
58 3S -0.00074 -0.00299 0.01045 0.03370 0.01460
|
|
59 4S -0.00002 -0.00007 0.00016 0.00101 0.00035
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 -0.00002 0.00017 0.00050 0.00008
|
|
62 5PZ 0.00000 0.00000 0.00005 0.00012 0.00002
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY -0.00008 -0.00037 0.00128 0.00288 0.00054
|
|
65 6PZ -0.00003 -0.00013 0.00048 0.00089 0.00019
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY -0.00022 -0.00093 0.00306 0.00636 0.00180
|
|
68 7PZ -0.00006 -0.00024 0.00088 0.00153 0.00050
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 -0.00001 0.00005 0.00005 0.00000
|
|
72 8D+2 0.00000 -0.00001 0.00004 0.00006 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 -0.00004 -0.00014 0.00032 0.00036 0.00004
|
|
77 9D+2 -0.00004 -0.00016 0.00037 0.00044 0.00005
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 -0.00001 0.00001 0.00001 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 -0.00001 0.00002 0.00001 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 -0.00001 0.00002 0.00001 0.00000
|
|
86 3 H 1S 0.00000 -0.00002 0.00053 0.00341 0.00133
|
|
87 2S -0.00025 -0.00113 0.00510 0.02054 0.00772
|
|
88 3S -0.00074 -0.00299 0.01045 0.03370 0.01460
|
|
89 4S -0.00002 -0.00007 0.00016 0.00101 0.00035
|
|
90 5PX 0.00000 -0.00001 0.00013 0.00037 0.00006
|
|
91 5PY 0.00000 0.00000 0.00004 0.00012 0.00002
|
|
92 5PZ 0.00000 0.00000 0.00005 0.00012 0.00002
|
|
93 6PX -0.00006 -0.00027 0.00096 0.00216 0.00041
|
|
94 6PY -0.00002 -0.00009 0.00032 0.00072 0.00014
|
|
95 6PZ -0.00003 -0.00013 0.00048 0.00089 0.00019
|
|
96 7PX -0.00016 -0.00070 0.00230 0.00477 0.00135
|
|
97 7PY -0.00005 -0.00023 0.00077 0.00159 0.00045
|
|
98 7PZ -0.00006 -0.00024 0.00088 0.00153 0.00050
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
100 8D+1 0.00000 -0.00001 0.00004 0.00004 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
103 8D-2 0.00000 -0.00001 0.00003 0.00004 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
105 9D+1 -0.00003 -0.00010 0.00024 0.00027 0.00003
|
|
106 9D-1 -0.00001 -0.00003 0.00008 0.00009 0.00001
|
|
107 9D+2 -0.00001 -0.00004 0.00009 0.00011 0.00001
|
|
108 9D-2 -0.00003 -0.00012 0.00027 0.00033 0.00004
|
|
109 10F 0 0.00000 -0.00001 0.00001 0.00001 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
113 10F-2 0.00000 -0.00001 0.00002 0.00001 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 -0.00001 0.00002 0.00001 0.00000
|
|
116 4 H 1S 0.00000 -0.00002 0.00053 0.00341 0.00133
|
|
117 2S -0.00025 -0.00113 0.00510 0.02054 0.00772
|
|
118 3S -0.00074 -0.00299 0.01045 0.03370 0.01460
|
|
119 4S -0.00002 -0.00007 0.00016 0.00101 0.00035
|
|
120 5PX 0.00000 -0.00001 0.00013 0.00037 0.00006
|
|
121 5PY 0.00000 0.00000 0.00004 0.00012 0.00002
|
|
122 5PZ 0.00000 0.00000 0.00005 0.00012 0.00002
|
|
123 6PX -0.00006 -0.00027 0.00096 0.00216 0.00041
|
|
124 6PY -0.00002 -0.00009 0.00032 0.00072 0.00014
|
|
125 6PZ -0.00003 -0.00013 0.00048 0.00089 0.00019
|
|
126 7PX -0.00016 -0.00070 0.00230 0.00477 0.00135
|
|
127 7PY -0.00005 -0.00023 0.00077 0.00159 0.00045
|
|
128 7PZ -0.00006 -0.00024 0.00088 0.00153 0.00050
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
130 8D+1 0.00000 -0.00001 0.00004 0.00004 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
133 8D-2 0.00000 -0.00001 0.00003 0.00004 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
135 9D+1 -0.00003 -0.00010 0.00024 0.00027 0.00003
|
|
136 9D-1 -0.00001 -0.00003 0.00008 0.00009 0.00001
|
|
137 9D+2 -0.00001 -0.00004 0.00009 0.00011 0.00001
|
|
138 9D-2 -0.00003 -0.00012 0.00027 0.00033 0.00004
|
|
139 10F 0 0.00000 -0.00001 0.00001 0.00001 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
143 10F-2 0.00000 -0.00001 0.00002 0.00001 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 -0.00001 0.00002 0.00001 0.00000
|
|
6 7 8 9 10
|
|
6 6PX 0.02992
|
|
7 6PY 0.00000 0.02992
|
|
8 6PZ 0.00000 0.00000 0.04282
|
|
9 7PX 0.03740 0.00000 0.00000 0.10929
|
|
10 7PY 0.00000 0.03740 0.00000 0.00000 0.10929
|
|
11 7PZ 0.00000 0.00000 0.05367 0.00000 0.00000
|
|
12 8PX 0.01836 0.00000 0.00000 0.09272 0.00000
|
|
13 8PY 0.00000 0.01836 0.00000 0.00000 0.09272
|
|
14 8PZ 0.00000 0.00000 0.03061 0.00000 0.00000
|
|
15 9PX 0.00227 0.00000 0.00000 0.01539 0.00000
|
|
16 9PY 0.00000 0.00227 0.00000 0.00000 0.01539
|
|
17 9PZ 0.00000 0.00000 0.00816 0.00000 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00011 0.00002 0.00000 0.00288
|
|
57 2S 0.00000 0.00278 0.00049 0.00000 0.01987
|
|
58 3S 0.00000 0.00344 0.00004 0.00000 0.02275
|
|
59 4S 0.00000 0.00031 0.00002 0.00000 0.00226
|
|
60 5PX 0.00000 0.00000 0.00000 0.00006 0.00000
|
|
61 5PY 0.00000 0.00004 0.00002 0.00000 0.00042
|
|
62 5PZ 0.00000 0.00001 0.00000 0.00000 0.00013
|
|
63 6PX 0.00007 0.00000 0.00000 0.00050 0.00000
|
|
64 6PY 0.00000 0.00051 0.00006 0.00000 0.00236
|
|
65 6PZ 0.00000 0.00018 0.00003 0.00000 0.00094
|
|
66 7PX 0.00022 0.00000 0.00000 0.00142 0.00000
|
|
67 7PY 0.00000 0.00022 -0.00022 0.00000 0.00098
|
|
68 7PZ 0.00000 0.00011 0.00030 0.00000 0.00064
|
|
69 8D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
71 8D-1 0.00000 0.00002 0.00000 0.00000 0.00011
|
|
72 8D+2 0.00000 0.00002 0.00001 0.00000 0.00008
|
|
73 8D-2 0.00001 0.00000 0.00000 0.00006 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00004 0.00000 -0.00003
|
|
75 9D+1 0.00001 0.00000 0.00000 0.00006 0.00000
|
|
76 9D-1 0.00000 0.00014 0.00005 0.00000 0.00047
|
|
77 9D+2 0.00000 0.00009 -0.00007 0.00000 0.00020
|
|
78 9D-2 0.00008 0.00000 0.00000 0.00039 0.00000
|
|
79 10F 0 0.00000 0.00001 0.00000 0.00000 0.00002
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00002 0.00000 0.00000 0.00004
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
84 10F+3 0.00002 0.00000 0.00000 0.00006 0.00000
|
|
85 10F-3 0.00000 0.00001 0.00000 0.00000 0.00002
|
|
86 3 H 1S 0.00008 0.00003 0.00002 0.00216 0.00072
|
|
87 2S 0.00209 0.00070 0.00049 0.01491 0.00497
|
|
88 3S 0.00258 0.00086 0.00004 0.01706 0.00569
|
|
89 4S 0.00023 0.00008 0.00002 0.00170 0.00057
|
|
90 5PX 0.00002 0.00001 0.00001 0.00018 0.00015
|
|
91 5PY 0.00001 0.00000 0.00000 0.00015 0.00000
|
|
92 5PZ 0.00001 0.00000 0.00000 0.00010 0.00003
|
|
93 6PX 0.00022 0.00018 0.00004 0.00095 0.00094
|
|
94 6PY 0.00018 0.00000 0.00001 0.00094 0.00002
|
|
95 6PZ 0.00013 0.00004 0.00003 0.00071 0.00024
|
|
96 7PX 0.00005 0.00017 -0.00017 0.00012 0.00097
|
|
97 7PY 0.00017 0.00005 -0.00006 0.00097 0.00034
|
|
98 7PZ 0.00008 0.00003 0.00030 0.00048 0.00016
|
|
99 8D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
100 8D+1 0.00001 0.00001 0.00000 0.00005 0.00003
|
|
101 8D-1 0.00001 0.00000 0.00000 0.00003 0.00000
|
|
102 8D+2 0.00000 0.00001 0.00000 0.00000 0.00006
|
|
103 8D-2 0.00002 0.00000 0.00001 0.00007 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00004 -0.00002 -0.00001
|
|
105 9D+1 0.00006 0.00004 0.00004 0.00020 0.00017
|
|
106 9D-1 0.00004 0.00000 0.00001 0.00017 -0.00001
|
|
107 9D+2 0.00000 0.00008 -0.00002 -0.00003 0.00037
|
|
108 9D-2 0.00009 0.00000 -0.00005 0.00028 -0.00003
|
|
109 10F 0 0.00001 0.00000 0.00000 0.00001 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00001 0.00000 0.00000 0.00002
|
|
113 10F-2 0.00002 0.00000 0.00000 0.00004 0.00000
|
|
114 10F+3 0.00000 0.00001 0.00000 0.00002 0.00005
|
|
115 10F-3 0.00001 0.00000 0.00000 0.00001 0.00000
|
|
116 4 H 1S 0.00008 0.00003 0.00002 0.00216 0.00072
|
|
117 2S 0.00209 0.00070 0.00049 0.01491 0.00497
|
|
118 3S 0.00258 0.00086 0.00004 0.01706 0.00569
|
|
119 4S 0.00023 0.00008 0.00002 0.00170 0.00057
|
|
120 5PX 0.00002 0.00001 0.00001 0.00018 0.00015
|
|
121 5PY 0.00001 0.00000 0.00000 0.00015 0.00000
|
|
122 5PZ 0.00001 0.00000 0.00000 0.00010 0.00003
|
|
123 6PX 0.00022 0.00018 0.00004 0.00095 0.00094
|
|
124 6PY 0.00018 0.00000 0.00001 0.00094 0.00002
|
|
125 6PZ 0.00013 0.00004 0.00003 0.00071 0.00024
|
|
126 7PX 0.00005 0.00017 -0.00017 0.00012 0.00097
|
|
127 7PY 0.00017 0.00005 -0.00006 0.00097 0.00034
|
|
128 7PZ 0.00008 0.00003 0.00030 0.00048 0.00016
|
|
129 8D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
130 8D+1 0.00001 0.00001 0.00000 0.00005 0.00003
|
|
131 8D-1 0.00001 0.00000 0.00000 0.00003 0.00000
|
|
132 8D+2 0.00000 0.00001 0.00000 0.00000 0.00006
|
|
133 8D-2 0.00002 0.00000 0.00001 0.00007 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00004 -0.00002 -0.00001
|
|
135 9D+1 0.00006 0.00004 0.00004 0.00020 0.00017
|
|
136 9D-1 0.00004 0.00000 0.00001 0.00017 -0.00001
|
|
137 9D+2 0.00000 0.00008 -0.00002 -0.00003 0.00037
|
|
138 9D-2 0.00009 0.00000 -0.00005 0.00028 -0.00003
|
|
139 10F 0 0.00001 0.00000 0.00000 0.00001 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00001 0.00000 0.00000 0.00002
|
|
143 10F-2 0.00002 0.00000 0.00000 0.00004 0.00000
|
|
144 10F+3 0.00000 0.00001 0.00000 0.00002 0.00005
|
|
145 10F-3 0.00001 0.00000 0.00000 0.00001 0.00000
|
|
11 12 13 14 15
|
|
11 7PZ 0.15731
|
|
12 8PX 0.00000 0.15053
|
|
13 8PY 0.00000 0.00000 0.15053
|
|
14 8PZ 0.15505 0.00000 0.00000 0.29252
|
|
15 9PX 0.00000 0.04228 0.00000 0.00000 0.02360
|
|
16 9PY 0.00000 0.00000 0.04228 0.00000 0.00000
|
|
17 9PZ 0.05539 0.00000 0.00000 0.17732 0.00000
|
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00051 0.00000 0.00906 0.00180 0.00000
|
|
57 2S 0.00356 0.00000 0.04542 0.00923 0.00000
|
|
58 3S 0.00030 0.00000 0.05854 0.00069 0.00000
|
|
59 4S 0.00015 0.00000 0.00746 0.00056 0.00000
|
|
60 5PX 0.00000 0.00017 0.00000 0.00000 0.00005
|
|
61 5PY 0.00020 0.00000 0.00038 0.00029 0.00000
|
|
62 5PZ 0.00001 0.00000 0.00017 0.00012 0.00000
|
|
63 6PX 0.00000 0.00114 0.00000 0.00000 0.00039
|
|
64 6PY 0.00033 0.00000 0.00194 0.00046 0.00000
|
|
65 6PZ 0.00037 0.00000 0.00123 0.00155 0.00000
|
|
66 7PX 0.00000 0.00354 0.00000 0.00000 0.00165
|
|
67 7PY -0.00126 0.00000 0.00038 -0.00273 0.00000
|
|
68 7PZ 0.00207 0.00000 0.00118 0.00662 0.00000
|
|
69 8D 0 0.00005 0.00000 0.00000 0.00006 0.00000
|
|
70 8D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00001 0.00000 0.00005 0.00004 0.00000
|
|
72 8D+2 0.00006 0.00000 0.00001 0.00004 0.00000
|
|
73 8D-2 0.00000 0.00007 0.00000 0.00000 0.00001
|
|
74 9D 0 0.00020 0.00000 -0.00011 0.00028 0.00000
|
|
75 9D+1 0.00000 0.00008 0.00000 0.00000 0.00001
|
|
76 9D-1 0.00037 0.00000 0.00023 0.00081 0.00000
|
|
77 9D+2 -0.00026 0.00000 -0.00017 -0.00025 0.00000
|
|
78 9D-2 0.00000 0.00053 0.00000 0.00000 0.00009
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00008 0.00000 0.00000 0.00006 0.00000
|
|
82 10F+2 0.00001 0.00000 0.00000 0.00002 0.00000
|
|
83 10F-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00004 0.00000 0.00000 0.00000
|
|
85 10F-3 -0.00001 0.00000 -0.00001 0.00000 0.00000
|
|
86 3 H 1S 0.00051 0.00679 0.00226 0.00180 0.00203
|
|
87 2S 0.00356 0.03407 0.01136 0.00923 0.01178
|
|
88 3S 0.00030 0.04390 0.01463 0.00069 0.02151
|
|
89 4S 0.00015 0.00560 0.00187 0.00056 0.00436
|
|
90 5PX 0.00015 0.00013 0.00020 0.00022 -0.00002
|
|
91 5PY 0.00005 0.00020 0.00002 0.00007 0.00002
|
|
92 5PZ 0.00001 0.00013 0.00004 0.00012 0.00002
|
|
93 6PX 0.00025 0.00051 0.00123 0.00035 -0.00025
|
|
94 6PY 0.00008 0.00123 0.00011 0.00012 0.00018
|
|
95 6PZ 0.00037 0.00092 0.00031 0.00155 0.00014
|
|
96 7PX -0.00095 -0.00061 0.00178 -0.00205 -0.00080
|
|
97 7PY -0.00032 0.00178 0.00097 -0.00068 0.00046
|
|
98 7PZ 0.00207 0.00088 0.00029 0.00662 0.00023
|
|
99 8D 0 0.00005 0.00000 0.00000 0.00006 0.00000
|
|
100 8D+1 0.00000 0.00002 0.00002 0.00003 0.00000
|
|
101 8D-1 0.00000 0.00002 0.00000 0.00001 0.00000
|
|
102 8D+2 0.00002 0.00000 0.00006 0.00001 0.00000
|
|
103 8D-2 0.00005 0.00002 0.00000 0.00003 0.00000
|
|
104 9D 0 0.00020 -0.00008 -0.00003 0.00028 -0.00002
|
|
105 9D+1 0.00028 0.00005 0.00014 0.00061 -0.00002
|
|
106 9D-1 0.00009 0.00014 -0.00002 0.00020 0.00001
|
|
107 9D+2 -0.00007 -0.00007 0.00043 -0.00006 -0.00002
|
|
108 9D-2 -0.00020 0.00008 -0.00007 -0.00019 -0.00003
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
110 10F+1 0.00006 0.00000 0.00000 0.00004 0.00000
|
|
111 10F-1 0.00002 0.00000 0.00000 0.00001 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
113 10F-2 0.00001 0.00001 0.00000 0.00001 0.00000
|
|
114 10F+3 0.00000 0.00001 0.00003 0.00000 0.00000
|
|
115 10F-3 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00051 0.00679 0.00226 0.00180 0.00203
|
|
117 2S 0.00356 0.03407 0.01136 0.00923 0.01178
|
|
118 3S 0.00030 0.04390 0.01463 0.00069 0.02151
|
|
119 4S 0.00015 0.00560 0.00187 0.00056 0.00436
|
|
120 5PX 0.00015 0.00013 0.00020 0.00022 -0.00002
|
|
121 5PY 0.00005 0.00020 0.00002 0.00007 0.00002
|
|
122 5PZ 0.00001 0.00013 0.00004 0.00012 0.00002
|
|
123 6PX 0.00025 0.00051 0.00123 0.00035 -0.00025
|
|
124 6PY 0.00008 0.00123 0.00011 0.00012 0.00018
|
|
125 6PZ 0.00037 0.00092 0.00031 0.00155 0.00014
|
|
126 7PX -0.00095 -0.00061 0.00178 -0.00205 -0.00080
|
|
127 7PY -0.00032 0.00178 0.00097 -0.00068 0.00046
|
|
128 7PZ 0.00207 0.00088 0.00029 0.00662 0.00023
|
|
129 8D 0 0.00005 0.00000 0.00000 0.00006 0.00000
|
|
130 8D+1 0.00000 0.00002 0.00002 0.00003 0.00000
|
|
131 8D-1 0.00000 0.00002 0.00000 0.00001 0.00000
|
|
132 8D+2 0.00002 0.00000 0.00006 0.00001 0.00000
|
|
133 8D-2 0.00005 0.00002 0.00000 0.00003 0.00000
|
|
134 9D 0 0.00020 -0.00008 -0.00003 0.00028 -0.00002
|
|
135 9D+1 0.00028 0.00005 0.00014 0.00061 -0.00002
|
|
136 9D-1 0.00009 0.00014 -0.00002 0.00020 0.00001
|
|
137 9D+2 -0.00007 -0.00007 0.00043 -0.00006 -0.00002
|
|
138 9D-2 -0.00020 0.00008 -0.00007 -0.00019 -0.00003
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
140 10F+1 0.00006 0.00000 0.00000 0.00004 0.00000
|
|
141 10F-1 0.00002 0.00000 0.00000 0.00001 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
143 10F-2 0.00001 0.00001 0.00000 0.00001 0.00000
|
|
144 10F+3 0.00000 0.00001 0.00003 0.00000 0.00000
|
|
145 10F-3 -0.00001 -0.00001 0.00000 0.00000 0.00000
|
|
16 17 18 19 20
|
|
16 9PY 0.02360
|
|
17 9PZ 0.00000 0.21681
|
|
18 10D 0 0.00000 0.00000 0.00001
|
|
19 10D+1 0.00000 0.00000 0.00000 0.00004
|
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
23 11D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00009 0.00000
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00009
|
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00271 0.00095 0.00000 0.00000 0.00001
|
|
57 2S 0.01571 0.00576 0.00000 0.00000 0.00008
|
|
58 3S 0.02868 -0.00065 0.00000 0.00000 0.00004
|
|
59 4S 0.00581 0.00089 0.00000 0.00000 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY -0.00002 0.00006 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00002 0.00012 0.00000 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY -0.00022 0.00008 0.00000 0.00000 0.00001
|
|
65 6PZ 0.00018 0.00155 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY -0.00100 -0.00165 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00031 0.00754 0.00000 0.00000 0.00000
|
|
69 8D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
72 8D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 -0.00003 0.00009 0.00000 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 -0.00002 0.00037 0.00000 0.00000 0.00000
|
|
77 9D+2 -0.00009 -0.00005 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S 0.00068 0.00095 0.00000 0.00001 0.00000
|
|
87 2S 0.00393 0.00576 0.00000 0.00006 0.00002
|
|
88 3S 0.00717 -0.00065 0.00000 0.00003 0.00001
|
|
89 4S 0.00145 0.00089 0.00000 0.00000 0.00000
|
|
90 5PX 0.00002 0.00005 0.00000 0.00000 0.00000
|
|
91 5PY 0.00001 0.00002 0.00000 0.00000 0.00000
|
|
92 5PZ 0.00001 0.00012 0.00000 0.00000 0.00000
|
|
93 6PX 0.00018 0.00006 0.00000 0.00001 0.00001
|
|
94 6PY 0.00006 0.00002 0.00000 0.00001 0.00000
|
|
95 6PZ 0.00005 0.00155 0.00000 0.00000 0.00000
|
|
96 7PX 0.00046 -0.00124 0.00000 0.00000 0.00000
|
|
97 7PY 0.00053 -0.00041 0.00000 0.00000 0.00000
|
|
98 7PZ 0.00008 0.00754 0.00000 0.00000 0.00000
|
|
99 8D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 -0.00001 0.00009 0.00000 0.00000 0.00000
|
|
105 9D+1 0.00001 0.00028 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00009 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00006 -0.00001 0.00000 0.00000 0.00000
|
|
108 9D-2 -0.00002 -0.00003 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00068 0.00095 0.00000 0.00001 0.00000
|
|
117 2S 0.00393 0.00576 0.00000 0.00006 0.00002
|
|
118 3S 0.00717 -0.00065 0.00000 0.00003 0.00001
|
|
119 4S 0.00145 0.00089 0.00000 0.00000 0.00000
|
|
120 5PX 0.00002 0.00005 0.00000 0.00000 0.00000
|
|
121 5PY 0.00001 0.00002 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00001 0.00012 0.00000 0.00000 0.00000
|
|
123 6PX 0.00018 0.00006 0.00000 0.00001 0.00001
|
|
124 6PY 0.00006 0.00002 0.00000 0.00001 0.00000
|
|
125 6PZ 0.00005 0.00155 0.00000 0.00000 0.00000
|
|
126 7PX 0.00046 -0.00124 0.00000 0.00000 0.00000
|
|
127 7PY 0.00053 -0.00041 0.00000 0.00000 0.00000
|
|
128 7PZ 0.00008 0.00754 0.00000 0.00000 0.00000
|
|
129 8D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 -0.00001 0.00009 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00001 0.00028 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00009 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00006 -0.00001 0.00000 0.00000 0.00000
|
|
138 9D-2 -0.00002 -0.00003 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
21 22 23 24 25
|
|
21 10D+2 0.00003
|
|
22 10D-2 0.00000 0.00003
|
|
23 11D 0 0.00000 0.00000 0.00009
|
|
24 11D+1 0.00000 0.00000 0.00000 0.00048
|
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00048
|
|
26 11D+2 0.00005 0.00000 0.00000 0.00000 0.00000
|
|
27 11D-2 0.00000 0.00005 0.00000 0.00000 0.00000
|
|
28 12D 0 0.00000 0.00000 0.00009 0.00000 0.00000
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00034 0.00000
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00034
|
|
31 12D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00001 0.00000 0.00001 0.00000 0.00029
|
|
57 2S 0.00008 0.00000 0.00003 0.00000 0.00107
|
|
58 3S 0.00004 0.00000 0.00002 0.00000 0.00057
|
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
60 5PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00003 0.00000
|
|
64 6PY 0.00001 0.00000 0.00000 0.00000 0.00011
|
|
65 6PZ 0.00001 0.00000 0.00003 0.00000 -0.00004
|
|
66 7PX 0.00000 -0.00001 0.00000 0.00004 0.00000
|
|
67 7PY 0.00000 0.00000 -0.00002 0.00000 0.00002
|
|
68 7PZ 0.00000 0.00000 0.00003 0.00000 -0.00005
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00001 0.00000 -0.00002
|
|
77 9D+2 0.00000 0.00000 -0.00001 0.00000 0.00001
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00002 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S 0.00000 0.00001 0.00001 0.00022 0.00007
|
|
87 2S 0.00002 0.00006 0.00003 0.00080 0.00027
|
|
88 3S 0.00001 0.00003 0.00002 0.00043 0.00014
|
|
89 4S 0.00000 0.00000 0.00000 0.00002 0.00001
|
|
90 5PX 0.00000 0.00000 0.00000 0.00001 0.00001
|
|
91 5PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 6PX 0.00000 0.00001 0.00000 0.00004 0.00005
|
|
94 6PY 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
95 6PZ 0.00000 0.00000 0.00003 -0.00003 -0.00001
|
|
96 7PX 0.00000 0.00000 -0.00001 0.00000 0.00003
|
|
97 7PY 0.00000 0.00000 0.00000 0.00003 0.00001
|
|
98 7PZ 0.00000 0.00000 0.00003 -0.00004 -0.00001
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00001 -0.00001 -0.00001
|
|
106 9D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
108 9D-2 0.00000 0.00000 -0.00001 0.00001 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00000 0.00001 0.00001 0.00022 0.00007
|
|
117 2S 0.00002 0.00006 0.00003 0.00080 0.00027
|
|
118 3S 0.00001 0.00003 0.00002 0.00043 0.00014
|
|
119 4S 0.00000 0.00000 0.00000 0.00002 0.00001
|
|
120 5PX 0.00000 0.00000 0.00000 0.00001 0.00001
|
|
121 5PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00000 0.00001 0.00000 0.00004 0.00005
|
|
124 6PY 0.00000 0.00000 0.00000 0.00005 0.00000
|
|
125 6PZ 0.00000 0.00000 0.00003 -0.00003 -0.00001
|
|
126 7PX 0.00000 0.00000 -0.00001 0.00000 0.00003
|
|
127 7PY 0.00000 0.00000 0.00000 0.00003 0.00001
|
|
128 7PZ 0.00000 0.00000 0.00003 -0.00004 -0.00001
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00001 -0.00001 -0.00001
|
|
136 9D-1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
138 9D-2 0.00000 0.00000 -0.00001 0.00001 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
26 27 28 29 30
|
|
26 11D+2 0.00026
|
|
27 11D-2 0.00000 0.00026
|
|
28 12D 0 0.00000 0.00000 0.00042
|
|
29 12D+1 0.00000 0.00000 0.00000 0.00062
|
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00062
|
|
31 12D+2 0.00014 0.00000 0.00000 0.00000 0.00000
|
|
32 12D-2 0.00000 0.00014 0.00000 0.00000 0.00000
|
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00025 0.00000 -0.00004 0.00000 0.00047
|
|
57 2S 0.00091 0.00000 -0.00015 0.00000 0.00188
|
|
58 3S 0.00048 0.00000 0.00002 0.00000 0.00159
|
|
59 4S 0.00002 0.00000 0.00000 0.00000 0.00011
|
|
60 5PX 0.00000 -0.00001 0.00000 0.00001 0.00000
|
|
61 5PY 0.00002 0.00000 0.00000 0.00000 0.00001
|
|
62 5PZ 0.00001 0.00000 0.00001 0.00000 -0.00001
|
|
63 6PX 0.00000 -0.00005 0.00000 0.00005 0.00000
|
|
64 6PY 0.00004 0.00000 0.00000 0.00000 0.00005
|
|
65 6PZ 0.00004 0.00000 0.00009 0.00000 -0.00012
|
|
66 7PX 0.00000 -0.00007 0.00000 0.00010 0.00000
|
|
67 7PY -0.00003 0.00000 -0.00010 0.00000 0.00000
|
|
68 7PZ 0.00001 0.00000 0.00019 0.00000 -0.00014
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
74 9D 0 -0.00001 0.00000 0.00000 0.00000 0.00001
|
|
75 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00002 0.00000 -0.00001
|
|
77 9D+2 0.00000 0.00000 -0.00002 0.00000 -0.00001
|
|
78 9D-2 0.00000 -0.00002 0.00000 0.00002 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S 0.00006 0.00019 -0.00004 0.00035 0.00012
|
|
87 2S 0.00023 0.00068 -0.00015 0.00141 0.00047
|
|
88 3S 0.00012 0.00036 0.00002 0.00119 0.00040
|
|
89 4S 0.00001 0.00002 0.00000 0.00008 0.00003
|
|
90 5PX 0.00000 0.00001 0.00000 0.00000 0.00001
|
|
91 5PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
92 5PZ 0.00000 0.00001 0.00001 -0.00001 0.00000
|
|
93 6PX -0.00002 0.00004 0.00000 0.00001 0.00004
|
|
94 6PY -0.00001 -0.00002 0.00000 0.00004 0.00001
|
|
95 6PZ 0.00001 0.00003 0.00009 -0.00009 -0.00003
|
|
96 7PX -0.00004 0.00000 -0.00008 -0.00002 0.00005
|
|
97 7PY -0.00002 -0.00004 -0.00003 0.00005 0.00003
|
|
98 7PZ 0.00000 0.00001 0.00019 -0.00011 -0.00004
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 -0.00001 0.00000 0.00001 0.00000
|
|
105 9D+1 0.00000 0.00001 0.00002 0.00000 -0.00001
|
|
106 9D-1 0.00000 0.00000 0.00001 -0.00001 0.00000
|
|
107 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00001
|
|
108 9D-2 0.00000 -0.00001 -0.00001 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00006 0.00019 -0.00004 0.00035 0.00012
|
|
117 2S 0.00023 0.00068 -0.00015 0.00141 0.00047
|
|
118 3S 0.00012 0.00036 0.00002 0.00119 0.00040
|
|
119 4S 0.00001 0.00002 0.00000 0.00008 0.00003
|
|
120 5PX 0.00000 0.00001 0.00000 0.00000 0.00001
|
|
121 5PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
122 5PZ 0.00000 0.00001 0.00001 -0.00001 0.00000
|
|
123 6PX -0.00002 0.00004 0.00000 0.00001 0.00004
|
|
124 6PY -0.00001 -0.00002 0.00000 0.00004 0.00001
|
|
125 6PZ 0.00001 0.00003 0.00009 -0.00009 -0.00003
|
|
126 7PX -0.00004 0.00000 -0.00008 -0.00002 0.00005
|
|
127 7PY -0.00002 -0.00004 -0.00003 0.00005 0.00003
|
|
128 7PZ 0.00000 0.00001 0.00019 -0.00011 -0.00004
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 -0.00001 0.00000 0.00001 0.00000
|
|
135 9D+1 0.00000 0.00001 0.00002 0.00000 -0.00001
|
|
136 9D-1 0.00000 0.00000 0.00001 -0.00001 0.00000
|
|
137 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00001
|
|
138 9D-2 0.00000 -0.00001 -0.00001 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
31 32 33 34 35
|
|
31 12D+2 0.00019
|
|
32 12D-2 0.00000 0.00019
|
|
33 13F 0 0.00000 0.00000 0.00001
|
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
40 14F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00030 0.00000 0.00001 0.00000 0.00000
|
|
57 2S 0.00121 0.00000 0.00001 0.00000 0.00000
|
|
58 3S 0.00102 0.00000 0.00000 0.00000 0.00000
|
|
59 4S 0.00007 0.00000 0.00000 0.00000 0.00000
|
|
60 5PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 6PX 0.00000 -0.00006 0.00000 0.00000 0.00000
|
|
64 6PY -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
65 6PZ 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 -0.00013 0.00000 0.00000 0.00000
|
|
67 7PY -0.00010 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S 0.00008 0.00023 0.00001 0.00000 0.00000
|
|
87 2S 0.00030 0.00091 0.00001 0.00000 0.00000
|
|
88 3S 0.00026 0.00077 0.00000 0.00000 0.00000
|
|
89 4S 0.00002 0.00005 0.00000 0.00000 0.00000
|
|
90 5PX -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 6PX -0.00005 0.00001 0.00000 0.00000 0.00000
|
|
94 6PY -0.00001 -0.00005 0.00000 0.00000 0.00000
|
|
95 6PZ 0.00001 0.00002 0.00000 0.00000 0.00000
|
|
96 7PX -0.00009 -0.00002 0.00000 0.00000 0.00000
|
|
97 7PY -0.00003 -0.00009 0.00000 0.00000 0.00000
|
|
98 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
105 9D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
107 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00008 0.00023 0.00001 0.00000 0.00000
|
|
117 2S 0.00030 0.00091 0.00001 0.00000 0.00000
|
|
118 3S 0.00026 0.00077 0.00000 0.00000 0.00000
|
|
119 4S 0.00002 0.00005 0.00000 0.00000 0.00000
|
|
120 5PX -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX -0.00005 0.00001 0.00000 0.00000 0.00000
|
|
124 6PY -0.00001 -0.00005 0.00000 0.00000 0.00000
|
|
125 6PZ 0.00001 0.00002 0.00000 0.00000 0.00000
|
|
126 7PX -0.00009 -0.00002 0.00000 0.00000 0.00000
|
|
127 7PY -0.00003 -0.00009 0.00000 0.00000 0.00000
|
|
128 7PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
135 9D+1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
137 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
36 37 38 39 40
|
|
36 13F+2 0.00000
|
|
37 13F-2 0.00000 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00000 0.00000 0.00000 0.00001
|
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00006
|
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00001 0.00000 0.00000 0.00001 0.00006
|
|
57 2S 0.00002 0.00000 0.00000 0.00002 0.00014
|
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S 0.00000 0.00001 0.00000 0.00001 0.00006
|
|
87 2S 0.00001 0.00002 0.00000 0.00002 0.00014
|
|
88 3S 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
89 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 7PZ 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00000 0.00001 0.00000 0.00001 0.00006
|
|
117 2S 0.00001 0.00002 0.00000 0.00002 0.00014
|
|
118 3S 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
119 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 7PZ 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
41 42 43 44 45
|
|
41 14F+1 0.00001
|
|
42 14F-1 0.00000 0.00001
|
|
43 14F+2 0.00000 0.00000 0.00000
|
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
47 15G 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00001 0.00002 0.00000 0.00000
|
|
57 2S 0.00000 0.00002 0.00006 0.00000 0.00000
|
|
58 3S 0.00000 0.00001 0.00002 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
65 6PZ 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S 0.00001 0.00000 0.00001 0.00002 0.00000
|
|
87 2S 0.00002 0.00001 0.00001 0.00004 0.00000
|
|
88 3S 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
89 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 6PZ 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00001 0.00000 0.00001 0.00002 0.00000
|
|
117 2S 0.00002 0.00001 0.00001 0.00004 0.00000
|
|
118 3S 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
119 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 6PZ 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
126 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
46 47 48 49 50
|
|
46 14F-3 0.00003
|
|
47 15G 0 0.00000 0.00000
|
|
48 15G+1 0.00000 0.00000 0.00000
|
|
49 15G-1 0.00000 0.00000 0.00000 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00006 0.00000 0.00000 0.00001 0.00000
|
|
57 2S 0.00014 0.00000 0.00000 0.00001 0.00000
|
|
58 3S 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY -0.00001 0.00000 0.00000 0.00000 0.00000
|
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S 0.00006 0.00000 0.00001 0.00000 0.00000
|
|
87 2S 0.00014 0.00000 0.00001 0.00000 0.00000
|
|
88 3S 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
89 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00006 0.00000 0.00001 0.00000 0.00000
|
|
117 2S 0.00014 0.00000 0.00001 0.00000 0.00000
|
|
118 3S 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
119 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
51 52 53 54 55
|
|
51 15G-2 0.00000
|
|
52 15G+3 0.00000 0.00000
|
|
53 15G-3 0.00000 0.00000 0.00000
|
|
54 15G+4 0.00000 0.00000 0.00000 0.00000
|
|
55 15G-4 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 2 H 1S 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
57 2S 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
58 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
59 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
87 2S 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
88 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
89 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
117 2S 0.00000 0.00000 0.00001 0.00000 0.00001
|
|
118 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
119 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
56 57 58 59 60
|
|
56 2 H 1S 0.01053
|
|
57 2S 0.01951 0.07135
|
|
58 3S 0.01274 0.06897 0.11574
|
|
59 4S 0.00166 0.01087 0.02542 0.00893
|
|
60 5PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
61 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
62 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
63 6PX 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
64 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
65 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 7PX 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
67 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
68 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S 0.00000 -0.00001 -0.00041 -0.00030 0.00000
|
|
87 2S -0.00001 -0.00023 -0.00346 -0.00208 0.00000
|
|
88 3S -0.00041 -0.00346 -0.01294 -0.00645 0.00003
|
|
89 4S -0.00030 -0.00208 -0.00645 -0.00277 0.00001
|
|
90 5PX 0.00000 0.00000 -0.00002 -0.00001 0.00000
|
|
91 5PY 0.00000 0.00001 0.00003 0.00000 0.00000
|
|
92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 6PX 0.00000 -0.00005 -0.00027 -0.00007 0.00000
|
|
94 6PY 0.00000 0.00006 0.00017 0.00002 0.00000
|
|
95 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 7PX -0.00009 -0.00065 -0.00113 -0.00032 0.00000
|
|
97 7PY 0.00005 0.00034 0.00104 0.00015 0.00000
|
|
98 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00001 0.00006 0.00008 0.00001 0.00000
|
|
108 9D-2 0.00000 -0.00002 -0.00001 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00000 -0.00001 -0.00041 -0.00030 0.00000
|
|
117 2S -0.00001 -0.00023 -0.00346 -0.00208 0.00000
|
|
118 3S -0.00041 -0.00346 -0.01294 -0.00645 0.00003
|
|
119 4S -0.00030 -0.00208 -0.00645 -0.00277 0.00001
|
|
120 5PX 0.00000 0.00000 -0.00002 -0.00001 0.00000
|
|
121 5PY 0.00000 0.00001 0.00003 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00000 -0.00005 -0.00027 -0.00007 0.00000
|
|
124 6PY 0.00000 0.00006 0.00017 0.00002 0.00000
|
|
125 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 7PX -0.00009 -0.00065 -0.00113 -0.00032 0.00000
|
|
127 7PY 0.00005 0.00034 0.00104 0.00015 0.00000
|
|
128 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00001 0.00006 0.00008 0.00001 0.00000
|
|
138 9D-2 0.00000 -0.00002 -0.00001 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
61 62 63 64 65
|
|
61 5PY 0.00011
|
|
62 5PZ 0.00000 0.00003
|
|
63 6PX 0.00000 0.00000 0.00009
|
|
64 6PY 0.00018 0.00000 0.00000 0.00067
|
|
65 6PZ 0.00000 0.00009 0.00000 0.00000 0.00043
|
|
66 7PX 0.00000 0.00000 0.00012 0.00000 0.00000
|
|
67 7PY 0.00005 0.00000 0.00000 0.00050 0.00000
|
|
68 7PZ 0.00000 0.00005 0.00000 0.00000 0.00045
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 2S 0.00000 0.00000 0.00006 -0.00004 0.00000
|
|
88 3S -0.00002 0.00000 0.00022 -0.00032 0.00000
|
|
89 4S -0.00001 0.00000 0.00004 -0.00009 0.00000
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 6PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
94 6PY 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
95 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 7PX -0.00001 0.00000 0.00000 -0.00006 0.00000
|
|
97 7PY 0.00000 0.00000 0.00003 0.00004 0.00000
|
|
98 7PZ 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 2S 0.00000 0.00000 0.00006 -0.00004 0.00000
|
|
118 3S -0.00002 0.00000 0.00022 -0.00032 0.00000
|
|
119 4S -0.00001 0.00000 0.00004 -0.00009 0.00000
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
124 6PY 0.00000 0.00000 0.00001 0.00001 0.00000
|
|
125 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 7PX -0.00001 0.00000 0.00000 -0.00006 0.00000
|
|
127 7PY 0.00000 0.00000 0.00003 0.00004 0.00000
|
|
128 7PZ 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
66 67 68 69 70
|
|
66 7PX 0.00032
|
|
67 7PY 0.00000 0.00137
|
|
68 7PZ 0.00000 0.00000 0.00109
|
|
69 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
70 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
72 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
73 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S 0.00007 -0.00011 0.00000 0.00000 0.00000
|
|
87 2S 0.00049 -0.00080 0.00000 0.00000 0.00000
|
|
88 3S 0.00109 -0.00118 0.00000 0.00000 0.00000
|
|
89 4S 0.00023 -0.00040 0.00000 0.00000 0.00000
|
|
90 5PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
91 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 6PX 0.00000 -0.00005 0.00000 0.00000 0.00000
|
|
94 6PY 0.00004 0.00002 0.00000 0.00000 0.00000
|
|
95 6PZ 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
96 7PX -0.00002 0.00001 0.00000 0.00000 0.00000
|
|
97 7PY 0.00011 0.00014 0.00000 0.00000 0.00000
|
|
98 7PZ 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00007 -0.00011 0.00000 0.00000 0.00000
|
|
117 2S 0.00049 -0.00080 0.00000 0.00000 0.00000
|
|
118 3S 0.00109 -0.00118 0.00000 0.00000 0.00000
|
|
119 4S 0.00023 -0.00040 0.00000 0.00000 0.00000
|
|
120 5PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00000 -0.00005 0.00000 0.00000 0.00000
|
|
124 6PY 0.00004 0.00002 0.00000 0.00000 0.00000
|
|
125 6PZ 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
126 7PX -0.00002 0.00001 0.00000 0.00000 0.00000
|
|
127 7PY 0.00011 0.00014 0.00000 0.00000 0.00000
|
|
128 7PZ 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
71 72 73 74 75
|
|
71 8D-1 0.00001
|
|
72 8D+2 0.00000 0.00001
|
|
73 8D-2 0.00000 0.00000 0.00000
|
|
74 9D 0 0.00000 0.00000 0.00000 0.00001
|
|
75 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
|
77 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
78 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
88 3S 0.00000 0.00000 0.00001 -0.00003 0.00000
|
|
89 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 3S 0.00000 0.00000 0.00001 -0.00003 0.00000
|
|
119 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
76 77 78 79 80
|
|
76 9D-1 0.00007
|
|
77 9D+2 0.00000 0.00005
|
|
78 9D-2 0.00000 0.00000 0.00001
|
|
79 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
80 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
82 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
87 2S 0.00000 -0.00004 0.00007 0.00000 0.00000
|
|
88 3S 0.00000 -0.00005 0.00012 0.00000 0.00000
|
|
89 4S 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 6PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
94 6PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
95 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 7PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
98 7PZ 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
117 2S 0.00000 -0.00004 0.00007 0.00000 0.00000
|
|
118 3S 0.00000 -0.00005 0.00012 0.00000 0.00000
|
|
119 4S 0.00000 -0.00001 0.00001 0.00000 0.00000
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
124 6PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
125 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 7PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
128 7PZ 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
81 82 83 84 85
|
|
81 10F-1 0.00000
|
|
82 10F+2 0.00000 0.00000
|
|
83 10F-2 0.00000 0.00000 0.00000
|
|
84 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
85 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
87 2S 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
88 3S 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
89 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
94 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
97 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 2S 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
118 3S 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
119 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
86 87 88 89 90
|
|
86 3 H 1S 0.01053
|
|
87 2S 0.01951 0.07135
|
|
88 3S 0.01274 0.06897 0.11574
|
|
89 4S 0.00166 0.01087 0.02542 0.00893
|
|
90 5PX 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
91 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
92 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
93 6PX 0.00000 0.00000 0.00000 0.00000 0.00014
|
|
94 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
95 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 7PX 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
97 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
98 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00000 -0.00001 -0.00041 -0.00030 0.00000
|
|
117 2S -0.00001 -0.00023 -0.00346 -0.00208 0.00000
|
|
118 3S -0.00041 -0.00346 -0.01294 -0.00645 0.00001
|
|
119 4S -0.00030 -0.00208 -0.00645 -0.00277 0.00000
|
|
120 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00000 0.00001 -0.00010 -0.00005 0.00000
|
|
124 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 7PX -0.00004 -0.00030 -0.00009 -0.00017 0.00000
|
|
127 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 -0.00003 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00003 0.00007 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00001 0.00001 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
91 92 93 94 95
|
|
91 5PY 0.00004
|
|
92 5PZ 0.00000 0.00003
|
|
93 6PX 0.00000 0.00000 0.00053
|
|
94 6PY 0.00007 0.00000 0.00000 0.00024
|
|
95 6PZ 0.00000 0.00009 0.00000 0.00000 0.00043
|
|
96 7PX 0.00000 0.00000 0.00040 0.00000 0.00000
|
|
97 7PY 0.00003 0.00000 0.00000 0.00022 0.00000
|
|
98 7PZ 0.00000 0.00005 0.00000 0.00000 0.00045
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 2S 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
118 3S 0.00000 0.00000 -0.00010 0.00000 0.00000
|
|
119 4S 0.00000 0.00000 -0.00005 0.00000 0.00000
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
124 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 7PX 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
127 7PY 0.00000 0.00000 0.00000 -0.00002 0.00000
|
|
128 7PZ 0.00000 0.00000 0.00000 0.00000 0.00003
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
96 97 98 99 100
|
|
96 7PX 0.00111
|
|
97 7PY 0.00000 0.00058
|
|
98 7PZ 0.00000 0.00000 0.00109
|
|
99 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
100 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
101 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
102 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S -0.00004 0.00000 0.00000 0.00000 0.00000
|
|
117 2S -0.00030 0.00000 0.00000 0.00000 0.00000
|
|
118 3S -0.00009 0.00000 0.00000 0.00000 0.00000
|
|
119 4S -0.00017 0.00000 0.00000 0.00000 0.00000
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00003 0.00000 0.00000 0.00000 0.00000
|
|
124 6PY 0.00000 -0.00002 0.00000 0.00000 0.00000
|
|
125 6PZ 0.00000 0.00000 0.00003 0.00000 0.00000
|
|
126 7PX 0.00027 0.00000 0.00000 0.00000 0.00000
|
|
127 7PY 0.00000 -0.00004 0.00000 0.00000 0.00000
|
|
128 7PZ 0.00000 0.00000 0.00021 0.00000 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00002 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
101 102 103 104 105
|
|
101 8D-1 0.00000
|
|
102 8D+2 0.00000 0.00000
|
|
103 8D-2 0.00000 0.00000 0.00001
|
|
104 9D 0 0.00000 0.00000 0.00000 0.00001
|
|
105 9D+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
106 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
107 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
108 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
118 3S 0.00000 0.00001 0.00000 -0.00003 0.00000
|
|
119 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 7PZ 0.00000 0.00000 0.00000 0.00000 0.00002
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
106 107 108 109 110
|
|
106 9D-1 0.00002
|
|
107 9D+2 0.00000 0.00002
|
|
108 9D-2 0.00000 0.00000 0.00004
|
|
109 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
110 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
112 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 2S 0.00000 0.00003 0.00000 0.00000 0.00000
|
|
118 3S 0.00000 0.00007 0.00000 0.00000 0.00000
|
|
119 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
|
124 6PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
125 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 7PX 0.00000 0.00002 0.00000 0.00000 0.00000
|
|
127 7PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
|
128 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
111 112 113 114 115
|
|
111 10F-1 0.00000
|
|
112 10F+2 0.00000 0.00000
|
|
113 10F-2 0.00000 0.00000 0.00000
|
|
114 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
115 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
117 2S 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
118 3S 0.00000 0.00000 0.00000 0.00001 0.00000
|
|
119 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
124 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
127 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
116 117 118 119 120
|
|
116 4 H 1S 0.01053
|
|
117 2S 0.01951 0.07135
|
|
118 3S 0.01274 0.06897 0.11574
|
|
119 4S 0.00166 0.01087 0.02542 0.00893
|
|
120 5PX 0.00000 0.00000 0.00000 0.00000 0.00008
|
|
121 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
122 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
123 6PX 0.00000 0.00000 0.00000 0.00000 0.00014
|
|
124 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
125 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 7PX 0.00000 0.00000 0.00000 0.00000 0.00004
|
|
127 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
128 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
121 122 123 124 125
|
|
121 5PY 0.00004
|
|
122 5PZ 0.00000 0.00003
|
|
123 6PX 0.00000 0.00000 0.00053
|
|
124 6PY 0.00007 0.00000 0.00000 0.00024
|
|
125 6PZ 0.00000 0.00009 0.00000 0.00000 0.00043
|
|
126 7PX 0.00000 0.00000 0.00040 0.00000 0.00000
|
|
127 7PY 0.00003 0.00000 0.00000 0.00022 0.00000
|
|
128 7PZ 0.00000 0.00005 0.00000 0.00000 0.00045
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
126 127 128 129 130
|
|
126 7PX 0.00111
|
|
127 7PY 0.00000 0.00058
|
|
128 7PZ 0.00000 0.00000 0.00109
|
|
129 8D 0 0.00000 0.00000 0.00000 0.00000
|
|
130 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
131 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
132 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
131 132 133 134 135
|
|
131 8D-1 0.00000
|
|
132 8D+2 0.00000 0.00000
|
|
133 8D-2 0.00000 0.00000 0.00001
|
|
134 9D 0 0.00000 0.00000 0.00000 0.00001
|
|
135 9D+1 0.00000 0.00000 0.00000 0.00000 0.00005
|
|
136 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
137 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
138 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
136 137 138 139 140
|
|
136 9D-1 0.00002
|
|
137 9D+2 0.00000 0.00002
|
|
138 9D-2 0.00000 0.00000 0.00004
|
|
139 10F 0 0.00000 0.00000 0.00000 0.00000
|
|
140 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
142 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
141 142 143 144 145
|
|
141 10F-1 0.00000
|
|
142 10F+2 0.00000 0.00000
|
|
143 10F-2 0.00000 0.00000 0.00000
|
|
144 10F+3 0.00000 0.00000 0.00000 0.00000
|
|
145 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
Gross orbital populations:
|
|
Total Alpha Beta Spin
|
|
1 1 N 1S 1.19219 0.59609 0.59609 0.00000
|
|
2 2S 0.77068 0.38534 0.38534 0.00000
|
|
3 3S 0.35171 0.17585 0.17585 0.00000
|
|
4 4S 0.86497 0.43249 0.43249 0.00000
|
|
5 5S 0.28952 0.14476 0.14476 0.00000
|
|
6 6PX 0.10062 0.05031 0.05031 0.00000
|
|
7 6PY 0.10062 0.05031 0.05031 0.00000
|
|
8 6PZ 0.13766 0.06883 0.06883 0.00000
|
|
9 7PX 0.33987 0.16994 0.16994 0.00000
|
|
10 7PY 0.33987 0.16994 0.16994 0.00000
|
|
11 7PZ 0.44160 0.22080 0.22080 0.00000
|
|
12 8PX 0.50092 0.25046 0.25046 0.00000
|
|
13 8PY 0.50092 0.25046 0.25046 0.00000
|
|
14 8PZ 0.71447 0.35723 0.35723 0.00000
|
|
15 9PX 0.16494 0.08247 0.08247 0.00000
|
|
16 9PY 0.16494 0.08247 0.08247 0.00000
|
|
17 9PZ 0.50301 0.25151 0.25151 0.00000
|
|
18 10D 0 0.00004 0.00002 0.00002 0.00000
|
|
19 10D+1 0.00039 0.00020 0.00020 0.00000
|
|
20 10D-1 0.00039 0.00020 0.00020 0.00000
|
|
21 10D+2 0.00029 0.00015 0.00015 0.00000
|
|
22 10D-2 0.00029 0.00015 0.00015 0.00000
|
|
23 11D 0 0.00056 0.00028 0.00028 0.00000
|
|
24 11D+1 0.00409 0.00205 0.00205 0.00000
|
|
25 11D-1 0.00409 0.00205 0.00205 0.00000
|
|
26 11D+2 0.00286 0.00143 0.00143 0.00000
|
|
27 11D-2 0.00286 0.00143 0.00143 0.00000
|
|
28 12D 0 0.00058 0.00029 0.00029 0.00000
|
|
29 12D+1 0.00700 0.00350 0.00350 0.00000
|
|
30 12D-1 0.00700 0.00350 0.00350 0.00000
|
|
31 12D+2 0.00379 0.00189 0.00189 0.00000
|
|
32 12D-2 0.00379 0.00189 0.00189 0.00000
|
|
33 13F 0 0.00009 0.00005 0.00005 0.00000
|
|
34 13F+1 0.00001 0.00001 0.00001 0.00000
|
|
35 13F-1 0.00001 0.00001 0.00001 0.00000
|
|
36 13F+2 0.00006 0.00003 0.00003 0.00000
|
|
37 13F-2 0.00006 0.00003 0.00003 0.00000
|
|
38 13F+3 0.00000 0.00000 0.00000 0.00000
|
|
39 13F-3 0.00011 0.00005 0.00005 0.00000
|
|
40 14F 0 0.00078 0.00039 0.00039 0.00000
|
|
41 14F+1 0.00007 0.00004 0.00004 0.00000
|
|
42 14F-1 0.00007 0.00004 0.00004 0.00000
|
|
43 14F+2 0.00013 0.00007 0.00007 0.00000
|
|
44 14F-2 0.00013 0.00007 0.00007 0.00000
|
|
45 14F+3 0.00000 0.00000 0.00000 0.00000
|
|
46 14F-3 0.00066 0.00033 0.00033 0.00000
|
|
47 15G 0 0.00002 0.00001 0.00001 0.00000
|
|
48 15G+1 0.00004 0.00002 0.00002 0.00000
|
|
49 15G-1 0.00004 0.00002 0.00002 0.00000
|
|
50 15G+2 0.00000 0.00000 0.00000 0.00000
|
|
51 15G-2 0.00000 0.00000 0.00000 0.00000
|
|
52 15G+3 0.00000 0.00000 0.00000 0.00000
|
|
53 15G-3 0.00007 0.00004 0.00004 0.00000
|
|
54 15G+4 0.00004 0.00002 0.00002 0.00000
|
|
55 15G-4 0.00004 0.00002 0.00002 0.00000
|
|
56 2 H 1S 0.06773 0.03386 0.03386 0.00000
|
|
57 2S 0.29900 0.14950 0.14950 0.00000
|
|
58 3S 0.34875 0.17438 0.17438 0.00000
|
|
59 4S 0.04234 0.02117 0.02117 0.00000
|
|
60 5PX 0.00042 0.00021 0.00021 0.00000
|
|
61 5PY 0.00250 0.00125 0.00125 0.00000
|
|
62 5PZ 0.00096 0.00048 0.00048 0.00000
|
|
63 6PX 0.00305 0.00152 0.00152 0.00000
|
|
64 6PY 0.01041 0.00521 0.00521 0.00000
|
|
65 6PZ 0.00853 0.00427 0.00427 0.00000
|
|
66 7PX 0.01125 0.00563 0.00563 0.00000
|
|
67 7PY 0.00175 0.00088 0.00088 0.00000
|
|
68 7PZ 0.02358 0.01179 0.01179 0.00000
|
|
69 8D 0 0.00014 0.00007 0.00007 0.00000
|
|
70 8D+1 0.00002 0.00001 0.00001 0.00000
|
|
71 8D-1 0.00037 0.00018 0.00018 0.00000
|
|
72 8D+2 0.00032 0.00016 0.00016 0.00000
|
|
73 8D-2 0.00019 0.00010 0.00010 0.00000
|
|
74 9D 0 0.00043 0.00021 0.00021 0.00000
|
|
75 9D+1 0.00015 0.00008 0.00008 0.00000
|
|
76 9D-1 0.00311 0.00155 0.00155 0.00000
|
|
77 9D+2 -0.00013 -0.00007 -0.00007 0.00000
|
|
78 9D-2 0.00157 0.00079 0.00079 0.00000
|
|
79 10F 0 0.00004 0.00002 0.00002 0.00000
|
|
80 10F+1 0.00001 0.00000 0.00000 0.00000
|
|
81 10F-1 0.00018 0.00009 0.00009 0.00000
|
|
82 10F+2 0.00012 0.00006 0.00006 0.00000
|
|
83 10F-2 0.00003 0.00002 0.00002 0.00000
|
|
84 10F+3 0.00015 0.00008 0.00008 0.00000
|
|
85 10F-3 0.00002 0.00001 0.00001 0.00000
|
|
86 3 H 1S 0.06773 0.03386 0.03386 0.00000
|
|
87 2S 0.29900 0.14950 0.14950 0.00000
|
|
88 3S 0.34875 0.17438 0.17438 0.00000
|
|
89 4S 0.04234 0.02117 0.02117 0.00000
|
|
90 5PX 0.00198 0.00099 0.00099 0.00000
|
|
91 5PY 0.00094 0.00047 0.00047 0.00000
|
|
92 5PZ 0.00096 0.00048 0.00048 0.00000
|
|
93 6PX 0.00857 0.00429 0.00429 0.00000
|
|
94 6PY 0.00489 0.00244 0.00244 0.00000
|
|
95 6PZ 0.00853 0.00427 0.00427 0.00000
|
|
96 7PX 0.00413 0.00206 0.00206 0.00000
|
|
97 7PY 0.00888 0.00444 0.00444 0.00000
|
|
98 7PZ 0.02358 0.01179 0.01179 0.00000
|
|
99 8D 0 0.00014 0.00007 0.00007 0.00000
|
|
100 8D+1 0.00028 0.00014 0.00014 0.00000
|
|
101 8D-1 0.00010 0.00005 0.00005 0.00000
|
|
102 8D+2 0.00022 0.00011 0.00011 0.00000
|
|
103 8D-2 0.00029 0.00015 0.00015 0.00000
|
|
104 9D 0 0.00043 0.00021 0.00021 0.00000
|
|
105 9D+1 0.00237 0.00119 0.00119 0.00000
|
|
106 9D-1 0.00089 0.00045 0.00045 0.00000
|
|
107 9D+2 0.00114 0.00057 0.00057 0.00000
|
|
108 9D-2 0.00029 0.00015 0.00015 0.00000
|
|
109 10F 0 0.00004 0.00002 0.00002 0.00000
|
|
110 10F+1 0.00013 0.00007 0.00007 0.00000
|
|
111 10F-1 0.00005 0.00002 0.00002 0.00000
|
|
112 10F+2 0.00005 0.00003 0.00003 0.00000
|
|
113 10F-2 0.00010 0.00005 0.00005 0.00000
|
|
114 10F+3 0.00015 0.00008 0.00008 0.00000
|
|
115 10F-3 0.00002 0.00001 0.00001 0.00000
|
|
116 4 H 1S 0.06773 0.03386 0.03386 0.00000
|
|
117 2S 0.29900 0.14950 0.14950 0.00000
|
|
118 3S 0.34875 0.17438 0.17438 0.00000
|
|
119 4S 0.04234 0.02117 0.02117 0.00000
|
|
120 5PX 0.00198 0.00099 0.00099 0.00000
|
|
121 5PY 0.00094 0.00047 0.00047 0.00000
|
|
122 5PZ 0.00096 0.00048 0.00048 0.00000
|
|
123 6PX 0.00857 0.00429 0.00429 0.00000
|
|
124 6PY 0.00489 0.00244 0.00244 0.00000
|
|
125 6PZ 0.00853 0.00427 0.00427 0.00000
|
|
126 7PX 0.00413 0.00206 0.00206 0.00000
|
|
127 7PY 0.00888 0.00444 0.00444 0.00000
|
|
128 7PZ 0.02358 0.01179 0.01179 0.00000
|
|
129 8D 0 0.00014 0.00007 0.00007 0.00000
|
|
130 8D+1 0.00028 0.00014 0.00014 0.00000
|
|
131 8D-1 0.00010 0.00005 0.00005 0.00000
|
|
132 8D+2 0.00022 0.00011 0.00011 0.00000
|
|
133 8D-2 0.00029 0.00015 0.00015 0.00000
|
|
134 9D 0 0.00043 0.00021 0.00021 0.00000
|
|
135 9D+1 0.00237 0.00119 0.00119 0.00000
|
|
136 9D-1 0.00089 0.00045 0.00045 0.00000
|
|
137 9D+2 0.00114 0.00057 0.00057 0.00000
|
|
138 9D-2 0.00029 0.00015 0.00015 0.00000
|
|
139 10F 0 0.00004 0.00002 0.00002 0.00000
|
|
140 10F+1 0.00013 0.00007 0.00007 0.00000
|
|
141 10F-1 0.00005 0.00002 0.00002 0.00000
|
|
142 10F+2 0.00005 0.00003 0.00003 0.00000
|
|
143 10F-2 0.00010 0.00005 0.00005 0.00000
|
|
144 10F+3 0.00015 0.00008 0.00008 0.00000
|
|
145 10F-3 0.00002 0.00001 0.00001 0.00000
|
|
Condensed to atoms (all electrons):
|
|
1 2 3 4
|
|
1 N 6.262878 0.418705 0.418705 0.418705
|
|
2 H 0.418705 0.492176 -0.041939 -0.041939
|
|
3 H 0.418705 -0.041939 0.492176 -0.041939
|
|
4 H 0.418705 -0.041939 -0.041939 0.492176
|
|
Atomic-Atomic Spin Densities.
|
|
1 2 3 4
|
|
1 N 0.000000 0.000000 0.000000 0.000000
|
|
2 H 0.000000 0.000000 0.000000 0.000000
|
|
3 H 0.000000 0.000000 0.000000 0.000000
|
|
4 H 0.000000 0.000000 0.000000 0.000000
|
|
Mulliken charges and spin densities:
|
|
1 2
|
|
1 N -0.518992 0.000000
|
|
2 H 0.172997 0.000000
|
|
3 H 0.172997 0.000000
|
|
4 H 0.172997 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
|
|
Electronic spatial extent (au): <R**2>= 26.5317
|
|
Charge= 0.0000 electrons
|
|
Dipole moment (field-independent basis, Debye):
|
|
X= 0.0000 Y= 0.0000 Z= -1.6941 Tot= 1.6941
|
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= -6.2076 YY= -6.2076 ZZ= -9.0590
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
|
XX= 0.9505 YY= 0.9505 ZZ= -1.9009
|
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
|
XXX= 0.0000 YYY= 0.9312 ZZZ= -1.4773 XYY= 0.0000
|
|
XXY= -0.9312 XXZ= -0.9301 XZZ= 0.0000 YZZ= 0.0000
|
|
YYZ= -0.9301 XYZ= 0.0000
|
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
|
XXXX= -9.7683 YYYY= -9.7683 ZZZZ= -11.2354 XXXY= 0.0000
|
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3850 ZZZX= 0.0000
|
|
ZZZY= 0.0000 XXYY= -3.2561 XXZZ= -3.5696 YYZZ= -3.5696
|
|
XXYZ= 0.3850 YYXZ= 0.0000 ZZXY= 0.0000
|
|
N-N= 1.190567219859D+01 E-N=-1.556870481982D+02 KE= 5.614365761156D+01
|
|
Symmetry A' KE= 5.353906964189D+01
|
|
Symmetry A" KE= 2.604587969661D+00
|
|
Orbital energies and kinetic energies (alpha):
|
|
1 2
|
|
1 (A1)--O -15.539501 22.124705
|
|
2 (A1)--O -1.139689 1.777928
|
|
3 (E)--O -0.622648 1.302294
|
|
4 (E)--O -0.622648 1.302294
|
|
5 (A1)--O -0.432029 1.564608
|
|
6 (A1)--V 0.110788 0.356748
|
|
7 (E)--V 0.182713 0.380991
|
|
8 (E)--V 0.182713 0.380991
|
|
9 (E)--V 0.378340 0.545139
|
|
10 (E)--V 0.378340 0.545139
|
|
11 (A1)--V 0.417934 0.884008
|
|
12 (A1)--V 0.526077 1.207428
|
|
13 (E)--V 0.551306 0.829002
|
|
14 (E)--V 0.551306 0.829002
|
|
15 (A1)--V 0.588550 0.929594
|
|
16 (E)--V 0.591464 1.266398
|
|
17 (E)--V 0.591464 1.266398
|
|
18 (A2)--V 0.872714 0.968222
|
|
19 (A1)--V 0.873624 1.180884
|
|
20 (E)--V 0.932060 1.058127
|
|
21 (E)--V 0.932060 1.058127
|
|
22 (E)--V 1.069997 1.411929
|
|
23 (E)--V 1.069997 1.411929
|
|
24 (A1)--V 1.154275 1.819640
|
|
25 (E)--V 1.214147 1.591735
|
|
26 (E)--V 1.214147 1.591735
|
|
27 (E)--V 1.280354 1.517637
|
|
28 (E)--V 1.280354 1.517637
|
|
29 (A1)--V 1.297780 1.803076
|
|
30 (A1)--V 1.589115 2.306848
|
|
31 (E)--V 1.626202 2.481037
|
|
32 (E)--V 1.626202 2.481037
|
|
33 (A1)--V 2.087839 2.457337
|
|
34 (E)--V 2.214966 2.655531
|
|
35 (E)--V 2.214966 2.655531
|
|
36 (E)--V 2.336352 2.548069
|
|
37 (E)--V 2.336352 2.548069
|
|
38 (A2)--V 2.353822 2.556628
|
|
39 (A1)--V 2.378098 3.861099
|
|
40 (A2)--V 2.398421 2.669812
|
|
41 (E)--V 2.491205 2.861762
|
|
42 (E)--V 2.491205 2.861762
|
|
43 (E)--V 2.515230 2.859135
|
|
44 (E)--V 2.515230 2.859135
|
|
45 (A1)--V 2.527030 2.945451
|
|
46 (E)--V 2.612816 2.864523
|
|
47 (E)--V 2.612816 2.864523
|
|
48 (A1)--V 2.686913 3.337561
|
|
49 (E)--V 2.738005 3.427087
|
|
50 (E)--V 2.738005 3.427087
|
|
51 (E)--V 2.839547 3.384105
|
|
52 (E)--V 2.839547 3.384105
|
|
53 (A1)--V 3.022762 4.045242
|
|
54 (A1)--V 3.129133 4.236143
|
|
55 (E)--V 3.135366 3.518298
|
|
56 (E)--V 3.135366 3.518298
|
|
57 (A2)--V 3.285017 3.496373
|
|
58 (E)--V 3.481584 3.887446
|
|
59 (E)--V 3.481584 3.887446
|
|
60 (A1)--V 3.599494 3.902728
|
|
61 (E)--V 3.819885 4.295531
|
|
62 (E)--V 3.819885 4.295531
|
|
63 (A1)--V 3.840986 4.475234
|
|
64 (E)--V 3.967347 4.902910
|
|
65 (E)--V 3.967347 4.902910
|
|
66 (A2)--V 4.088958 4.316253
|
|
67 (A1)--V 4.214307 5.674063
|
|
68 (E)--V 4.401972 5.091618
|
|
69 (E)--V 4.401972 5.091618
|
|
70 (A1)--V 4.531662 5.532040
|
|
71 (E)--V 4.819145 5.895273
|
|
72 (E)--V 4.819145 5.895273
|
|
73 (E)--V 6.041554 6.374411
|
|
74 (E)--V 6.041554 6.374411
|
|
75 (A1)--V 6.123930 6.712189
|
|
76 (E)--V 6.261889 6.542633
|
|
77 (E)--V 6.261889 6.542633
|
|
78 (A2)--V 6.351619 6.631514
|
|
79 (E)--V 6.373065 6.824181
|
|
80 (E)--V 6.373065 6.824181
|
|
81 (E)--V 6.799874 7.261290
|
|
82 (E)--V 6.799874 7.261290
|
|
83 (A2)--V 6.818951 7.505206
|
|
84 (E)--V 6.967689 8.120015
|
|
85 (E)--V 6.967689 8.120015
|
|
86 (A1)--V 7.120782 9.310379
|
|
87 (E)--V 7.274291 8.201559
|
|
88 (E)--V 7.274291 8.201559
|
|
89 (A2)--V 7.307464 7.694008
|
|
90 (E)--V 7.447868 8.286932
|
|
91 (E)--V 7.447868 8.286932
|
|
92 (A1)--V 7.455764 8.373433
|
|
93 (A1)--V 7.600125 8.364070
|
|
94 (E)--V 7.797933 8.604053
|
|
95 (E)--V 7.797933 8.604053
|
|
96 (A1)--V 7.825894 8.689217
|
|
97 (E)--V 8.024643 8.977588
|
|
98 (E)--V 8.024643 8.977588
|
|
99 (A2)--V 8.175618 8.700954
|
|
100 (A1)--V 8.185137 9.481834
|
|
101 (A1)--V 8.193476 10.084114
|
|
102 (E)--V 8.202528 8.739034
|
|
103 (E)--V 8.202528 8.739034
|
|
104 (E)--V 8.336906 9.415240
|
|
105 (E)--V 8.336906 9.415240
|
|
106 (A1)--V 8.349207 9.543572
|
|
107 (E)--V 8.371686 9.068568
|
|
108 (E)--V 8.371686 9.068568
|
|
109 (A2)--V 8.470225 9.124994
|
|
110 (A1)--V 8.616940 10.124842
|
|
111 (E)--V 8.680067 10.036387
|
|
112 (E)--V 8.680067 10.036387
|
|
113 (E)--V 8.719904 9.705004
|
|
114 (E)--V 8.719904 9.705004
|
|
115 (A2)--V 8.749828 9.464629
|
|
116 (E)--V 8.784871 11.132428
|
|
117 (E)--V 8.784871 11.132428
|
|
118 (A1)--V 8.855005 9.998027
|
|
119 (E)--V 9.078643 10.321059
|
|
120 (E)--V 9.078643 10.321059
|
|
121 (A1)--V 9.215563 10.955410
|
|
122 (A1)--V 9.460515 10.660900
|
|
123 (E)--V 9.537000 10.524528
|
|
124 (E)--V 9.537000 10.524528
|
|
125 (E)--V 9.935794 11.292841
|
|
126 (E)--V 9.935794 11.292841
|
|
127 (E)--V 10.216861 11.932574
|
|
128 (E)--V 10.216861 11.932574
|
|
129 (A2)--V 10.265040 11.177644
|
|
130 (A1)--V 10.364490 13.154738
|
|
131 (E)--V 10.635225 12.300031
|
|
132 (E)--V 10.635225 12.300031
|
|
133 (A1)--V 11.470143 13.582108
|
|
134 (E)--V 11.888396 13.643462
|
|
135 (E)--V 11.888396 13.643462
|
|
136 (A1)--V 11.968931 14.757913
|
|
137 (E)--V 12.156565 13.768976
|
|
138 (E)--V 12.156565 13.768976
|
|
139 (A2)--V 12.408693 13.556581
|
|
140 (E)--V 12.620480 15.142309
|
|
141 (E)--V 12.620480 15.142309
|
|
142 (A1)--V 13.487395 16.297256
|
|
143 (E)--V 14.564109 18.795909
|
|
144 (E)--V 14.564109 18.795909
|
|
145 (A1)--V 34.998480 79.490666
|
|
Total kinetic energy from orbitals= 5.614365761156D+01
|
|
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 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
|
--------------------------------------------------------
|
|
Center ---- Spin Dipole Couplings ----
|
|
3XX-RR 3YY-RR 3ZZ-RR
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
XY XZ YZ
|
|
--------------------------------------------------------
|
|
1 Atom 0.000000 0.000000 0.000000
|
|
2 Atom 0.000000 0.000000 0.000000
|
|
3 Atom 0.000000 0.000000 0.000000
|
|
4 Atom 0.000000 0.000000 0.000000
|
|
--------------------------------------------------------
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
|
---------------------------------------------------------------------------------
|
|
|
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
1 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 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
|
|
|
|
|
---------------------------------------------------------------------------------
|
|
|
|
No NMR shielding tensors so no spin-rotation constants.
|
|
Leave Link 601 at Mon Apr 1 12:02:01 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
|
1\1\GINC-COMPUTE-7-0\SP\ROCCSD(T)-FC1\CC-pVQZ\H3N1\LOOS\01-Apr-2019\0\
|
|
\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint\\G2\\0,
|
|
1\N\X,1,1.\H,1,1.01719433,2,113.26166981\H,1,1.01719433,2,113.26166981
|
|
,3,120.,0\H,1,1.01719433,2,113.26166981,3,240.,0\\Version=ES64L-G09Rev
|
|
D.01\State=1-A1\HF=-56.2225362\MP2=-56.504449\MP3=-56.5141843\PUHF=-56
|
|
.2225362\PMP2-0=-56.504449\MP4SDQ=-56.5152827\CCSD=-56.5150345\CCSD(T)
|
|
=-56.5240891\RMSD=7.083e-09\PG=C03V [C3(N1),3SGV(H1)]\\@
|
|
|
|
|
|
THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY
|
|
CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE
|
|
Job cpu time: 0 days 0 hours 6 minutes 23.7 seconds.
|
|
File lengths (MBytes): RWF= 567 Int= 0 D2E= 0 Chk= 3 Scr= 1
|
|
Normal termination of Gaussian 09 at Mon Apr 1 12:02:01 2019.
|