5599 lines
367 KiB
Plaintext
5599 lines
367 KiB
Plaintext
|
Entering Gaussian System, Link 0=g09
|
||
|
Input=CH2_3B1.inp
|
||
|
Output=CH2_3B1.out
|
||
|
Initial command:
|
||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42959/Gau-118356.inp" -scrdir="/mnt/beegfs/tmpdir/42959/"
|
||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 118357.
|
||
|
|
||
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
||
|
Gaussian, Inc. All Rights Reserved.
|
||
|
|
||
|
This is part of the Gaussian(R) 09 program. It is based on
|
||
|
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
||
|
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
||
|
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
||
|
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
||
|
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
||
|
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
||
|
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
||
|
University), and the Gaussian 82(TM) system (copyright 1983,
|
||
|
Carnegie Mellon University). Gaussian is a federally registered
|
||
|
trademark of Gaussian, Inc.
|
||
|
|
||
|
This software contains proprietary and confidential information,
|
||
|
including trade secrets, belonging to Gaussian, Inc.
|
||
|
|
||
|
This software is provided under written license and may be
|
||
|
used, copied, transmitted, or stored only in accord with that
|
||
|
written license.
|
||
|
|
||
|
The following legend is applicable only to US Government
|
||
|
contracts under FAR:
|
||
|
|
||
|
RESTRICTED RIGHTS LEGEND
|
||
|
|
||
|
Use, reproduction and disclosure by the US Government is
|
||
|
subject to restrictions as set forth in subparagraphs (a)
|
||
|
and (c) of the Commercial Computer Software - Restricted
|
||
|
Rights clause in FAR 52.227-19.
|
||
|
|
||
|
Gaussian, Inc.
|
||
|
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------
|
||
|
Warning -- This program may not be used in any manner that
|
||
|
competes with the business of Gaussian, Inc. or will provide
|
||
|
assistance to any competitor of Gaussian, Inc. The licensee
|
||
|
of this program is prohibited from giving any competitor of
|
||
|
Gaussian, Inc. access to this program. By using this program,
|
||
|
the user acknowledges that Gaussian, Inc. is engaged in the
|
||
|
business of creating and licensing software in the field of
|
||
|
computational chemistry and represents and warrants to the
|
||
|
licensee that it is not a competitor of Gaussian, Inc. and that
|
||
|
it will not use this program in any manner prohibited above.
|
||
|
---------------------------------------------------------------
|
||
|
|
||
|
|
||
|
Cite this work as:
|
||
|
Gaussian 09, Revision D.01,
|
||
|
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
||
|
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
||
|
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
||
|
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
||
|
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
||
|
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
||
|
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
||
|
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
||
|
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
||
|
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
||
|
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
||
|
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
||
|
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
||
|
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
||
|
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
||
|
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
||
|
|
||
|
******************************************
|
||
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
||
|
4-Apr-2019
|
||
|
******************************************
|
||
|
%nproc=24
|
||
|
Will use up to 24 processors via shared memory.
|
||
|
%mem=100GB
|
||
|
-----------------------------------------
|
||
|
#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint
|
||
|
-----------------------------------------
|
||
|
1/38=1/1;
|
||
|
2/12=2,17=6,18=5,40=1/2;
|
||
|
3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||
|
4//1;
|
||
|
5/5=2,38=5/2;
|
||
|
8/5=-1,6=4,9=120000,10=1/1,4;
|
||
|
9/5=7,14=2/13;
|
||
|
6/7=3/1;
|
||
|
99/5=1,9=1/99;
|
||
|
Leave Link 1 at Thu Apr 4 22:15:57 2019, MaxMem= 13421772800 cpu: 2.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||
|
--
|
||
|
G2
|
||
|
--
|
||
|
Symbolic Z-matrix:
|
||
|
Charge = 0 Multiplicity = 3
|
||
|
C
|
||
|
H 1 RCH
|
||
|
H 1 RCH 2 HCH
|
||
|
Variables:
|
||
|
RCH 1.08097
|
||
|
HCH 133.83742
|
||
|
|
||
|
NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
|
||
|
NMic= 0 NMicF= 0.
|
||
|
Isotopes and Nuclear Properties:
|
||
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||
|
in nuclear magnetons)
|
||
|
|
||
|
Atom 1 2 3
|
||
|
IAtWgt= 12 1 1
|
||
|
AtmWgt= 12.0000000 1.0078250 1.0078250
|
||
|
NucSpn= 0 1 1
|
||
|
AtZEff= 0.0000000 0.0000000 0.0000000
|
||
|
NQMom= 0.0000000 0.0000000 0.0000000
|
||
|
NMagM= 0.0000000 2.7928460 2.7928460
|
||
|
AtZNuc= 6.0000000 1.0000000 1.0000000
|
||
|
Leave Link 101 at Thu Apr 4 22:15:57 2019, MaxMem= 13421772800 cpu: 1.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||
|
Input orientation:
|
||
|
---------------------------------------------------------------------
|
||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||
|
Number Number Type X Y Z
|
||
|
---------------------------------------------------------------------
|
||
|
1 6 0 0.000000 0.000000 0.000000
|
||
|
2 1 0 0.000000 0.000000 1.080973
|
||
|
3 1 0 0.779715 0.000000 -0.748698
|
||
|
---------------------------------------------------------------------
|
||
|
Distance matrix (angstroms):
|
||
|
1 2 3
|
||
|
1 C 0.000000
|
||
|
2 H 1.080973 0.000000
|
||
|
3 H 1.080973 1.988882 0.000000
|
||
|
Stoichiometry CH2(3)
|
||
|
Framework group C2V[C2(C),SGV(H2)]
|
||
|
Deg. of freedom 2
|
||
|
Full point group C2V NOp 4
|
||
|
Largest Abelian subgroup C2V NOp 4
|
||
|
Largest concise Abelian subgroup C2 NOp 2
|
||
|
Standard orientation:
|
||
|
---------------------------------------------------------------------
|
||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||
|
Number Number Type X Y Z
|
||
|
---------------------------------------------------------------------
|
||
|
1 6 0 0.000000 0.000000 0.105945
|
||
|
2 1 0 0.000000 0.994441 -0.317836
|
||
|
3 1 0 0.000000 -0.994441 -0.317836
|
||
|
---------------------------------------------------------------------
|
||
|
Rotational constants (GHZ): 1630.6118313 253.5385344 219.4214121
|
||
|
Leave Link 202 at Thu Apr 4 22:15:57 2019, MaxMem= 13421772800 cpu: 0.6
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||
|
Standard basis: Aug-CC-pVTZ (5D, 7F)
|
||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||
|
Ernie: 3 primitive shells out of 52 were deleted.
|
||
|
AO basis set (Overlap normalization):
|
||
|
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.200207624013
|
||
|
0.8236000000D+04 0.5419783203D-03
|
||
|
0.1235000000D+04 0.4192873817D-02
|
||
|
0.2808000000D+03 0.2152216205D-01
|
||
|
0.7927000000D+02 0.8353432195D-01
|
||
|
0.2559000000D+02 0.2395828457D+00
|
||
|
0.8997000000D+01 0.4428528419D+00
|
||
|
0.3319000000D+01 0.3517995618D+00
|
||
|
Atom C1 Shell 2 S 6 bf 2 - 2 0.000000000000 0.000000000000 0.200207624013
|
||
|
0.2808000000D+03 -0.5949224937D-04
|
||
|
0.7927000000D+02 -0.1148158310D-02
|
||
|
0.2559000000D+02 -0.1001913745D-01
|
||
|
0.8997000000D+01 -0.6121949230D-01
|
||
|
0.3319000000D+01 -0.1732698541D+00
|
||
|
0.3643000000D+00 0.1072915192D+01
|
||
|
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.200207624013
|
||
|
0.9059000000D+00 0.1000000000D+01
|
||
|
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.200207624013
|
||
|
0.1285000000D+00 0.1000000000D+01
|
||
|
Atom C1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.200207624013
|
||
|
0.4402000000D-01 0.1000000000D+01
|
||
|
Atom C1 Shell 6 P 3 bf 6 - 8 0.000000000000 0.000000000000 0.200207624013
|
||
|
0.1871000000D+02 0.3942638716D-01
|
||
|
0.4133000000D+01 0.2440889849D+00
|
||
|
0.1200000000D+01 0.8154920089D+00
|
||
|
Atom C1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.200207624013
|
||
|
0.3827000000D+00 0.1000000000D+01
|
||
|
Atom C1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.200207624013
|
||
|
0.1209000000D+00 0.1000000000D+01
|
||
|
Atom C1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.200207624013
|
||
|
0.3569000000D-01 0.1000000000D+01
|
||
|
Atom C1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.200207624013
|
||
|
0.1097000000D+01 0.1000000000D+01
|
||
|
Atom C1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.200207624013
|
||
|
0.3180000000D+00 0.1000000000D+01
|
||
|
Atom C1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.200207624013
|
||
|
0.1000000000D+00 0.1000000000D+01
|
||
|
Atom C1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.200207624013
|
||
|
0.7610000000D+00 0.1000000000D+01
|
||
|
Atom C1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.200207624013
|
||
|
0.2680000000D+00 0.1000000000D+01
|
||
|
Atom H2 Shell 15 S 3 bf 47 - 47 0.000000000000 1.879221228374 -0.600622872038
|
||
|
0.3387000000D+02 0.2549486323D-01
|
||
|
0.5095000000D+01 0.1903627659D+00
|
||
|
0.1159000000D+01 0.8521620222D+00
|
||
|
Atom H2 Shell 16 S 1 bf 48 - 48 0.000000000000 1.879221228374 -0.600622872038
|
||
|
0.3258000000D+00 0.1000000000D+01
|
||
|
Atom H2 Shell 17 S 1 bf 49 - 49 0.000000000000 1.879221228374 -0.600622872038
|
||
|
0.1027000000D+00 0.1000000000D+01
|
||
|
Atom H2 Shell 18 S 1 bf 50 - 50 0.000000000000 1.879221228374 -0.600622872038
|
||
|
0.2526000000D-01 0.1000000000D+01
|
||
|
Atom H2 Shell 19 P 1 bf 51 - 53 0.000000000000 1.879221228374 -0.600622872038
|
||
|
0.1407000000D+01 0.1000000000D+01
|
||
|
Atom H2 Shell 20 P 1 bf 54 - 56 0.000000000000 1.879221228374 -0.600622872038
|
||
|
0.3880000000D+00 0.1000000000D+01
|
||
|
Atom H2 Shell 21 P 1 bf 57 - 59 0.000000000000 1.879221228374 -0.600622872038
|
||
|
0.1020000000D+00 0.1000000000D+01
|
||
|
Atom H2 Shell 22 D 1 bf 60 - 64 0.000000000000 1.879221228374 -0.600622872038
|
||
|
0.1057000000D+01 0.1000000000D+01
|
||
|
Atom H2 Shell 23 D 1 bf 65 - 69 0.000000000000 1.879221228374 -0.600622872038
|
||
|
0.2470000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 24 S 3 bf 70 - 70 0.000000000000 -1.879221228374 -0.600622872038
|
||
|
0.3387000000D+02 0.2549486323D-01
|
||
|
0.5095000000D+01 0.1903627659D+00
|
||
|
0.1159000000D+01 0.8521620222D+00
|
||
|
Atom H3 Shell 25 S 1 bf 71 - 71 0.000000000000 -1.879221228374 -0.600622872038
|
||
|
0.3258000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 26 S 1 bf 72 - 72 0.000000000000 -1.879221228374 -0.600622872038
|
||
|
0.1027000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 27 S 1 bf 73 - 73 0.000000000000 -1.879221228374 -0.600622872038
|
||
|
0.2526000000D-01 0.1000000000D+01
|
||
|
Atom H3 Shell 28 P 1 bf 74 - 76 0.000000000000 -1.879221228374 -0.600622872038
|
||
|
0.1407000000D+01 0.1000000000D+01
|
||
|
Atom H3 Shell 29 P 1 bf 77 - 79 0.000000000000 -1.879221228374 -0.600622872038
|
||
|
0.3880000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 30 P 1 bf 80 - 82 0.000000000000 -1.879221228374 -0.600622872038
|
||
|
0.1020000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 31 D 1 bf 83 - 87 0.000000000000 -1.879221228374 -0.600622872038
|
||
|
0.1057000000D+01 0.1000000000D+01
|
||
|
Atom H3 Shell 32 D 1 bf 88 - 92 0.000000000000 -1.879221228374 -0.600622872038
|
||
|
0.2470000000D+00 0.1000000000D+01
|
||
|
There are 42 symmetry adapted cartesian basis functions of A1 symmetry.
|
||
|
There are 12 symmetry adapted cartesian basis functions of A2 symmetry.
|
||
|
There are 20 symmetry adapted cartesian basis functions of B1 symmetry.
|
||
|
There are 31 symmetry adapted cartesian basis functions of B2 symmetry.
|
||
|
There are 35 symmetry adapted basis functions of A1 symmetry.
|
||
|
There are 12 symmetry adapted basis functions of A2 symmetry.
|
||
|
There are 18 symmetry adapted basis functions of B1 symmetry.
|
||
|
There are 27 symmetry adapted basis functions of B2 symmetry.
|
||
|
92 basis functions, 126 primitive gaussians, 105 cartesian basis functions
|
||
|
5 alpha electrons 3 beta electrons
|
||
|
nuclear repulsion energy 6.1405196942 Hartrees.
|
||
|
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
|
||
|
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
|
||
|
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
|
||
|
NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||
|
Integral buffers will be 131072 words long.
|
||
|
Raffenetti 2 integral format.
|
||
|
Two-electron integral symmetry is turned on.
|
||
|
Leave Link 301 at Thu Apr 4 22:15:57 2019, MaxMem= 13421772800 cpu: 1.0
|
||
|
(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= 92 RedAO= T EigKep= 1.50D-04 NBF= 35 12 18 27
|
||
|
NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 35 12 18 27
|
||
|
Leave Link 302 at Thu Apr 4 22:15:58 2019, MaxMem= 13421772800 cpu: 4.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Thu Apr 4 22:15:58 2019, MaxMem= 13421772800 cpu: 1.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
Harris En= -38.8884731054380
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (A1) (A1) (B2) (A1) (B1)
|
||
|
Virtual (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A2) (A1)
|
||
|
(B1) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (A1)
|
||
|
(B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A1)
|
||
|
(A1) (B2) (A2) (B2) (B1) (A1) (A2) (A1) (B1) (A1)
|
||
|
(B2) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (B2) (A1)
|
||
|
(A2) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B1) (B2)
|
||
|
(A1) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2)
|
||
|
(A2) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2)
|
||
|
(B2) (B1) (A1) (A1) (B2) (B2) (A1)
|
||
|
The electronic state of the initial guess is 3-B1.
|
||
|
Leave Link 401 at Thu Apr 4 22:15:58 2019, MaxMem= 13421772800 cpu: 5.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=11550618.
|
||
|
IVT= 55105 IEndB= 55105 NGot= 13421772800 MDV= 13417043456
|
||
|
LenX= 13417043456 LenY= 13417031990
|
||
|
Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.
|
||
|
Requested convergence on MAX density matrix=1.00D-06.
|
||
|
Requested convergence on energy=1.00D-06.
|
||
|
No special actions if energy rises.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -38.8998837480746
|
||
|
DIIS: error= 2.90D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -38.8998837480746 IErMin= 1 ErrMin= 2.90D-02
|
||
|
ErrMax= 2.90D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-02 BMatP= 7.32D-02
|
||
|
IDIUse=3 WtCom= 7.10D-01 WtEn= 2.90D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.120 Goal= None Shift= 0.000
|
||
|
GapD= 0.120 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=2.27D-03 MaxDP=5.13D-02 OVMax= 9.18D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -38.9143485368828 Delta-E= -0.014464788808 Rises=F Damp=T
|
||
|
DIIS: error= 1.35D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -38.9143485368828 IErMin= 2 ErrMin= 1.35D-02
|
||
|
ErrMax= 1.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-02 BMatP= 7.32D-02
|
||
|
IDIUse=3 WtCom= 8.65D-01 WtEn= 1.35D-01
|
||
|
Coeff-Com: -0.677D+00 0.168D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.585D+00 0.159D+01
|
||
|
Gap= 0.118 Goal= None Shift= 0.000
|
||
|
RMSDP=1.72D-03 MaxDP=6.67D-02 DE=-1.45D-02 OVMax= 1.63D-01
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -38.9259124858322 Delta-E= -0.011563948949 Rises=F Damp=F
|
||
|
DIIS: error= 1.41D-02 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -38.9259124858322 IErMin= 2 ErrMin= 1.35D-02
|
||
|
ErrMax= 1.41D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-03 BMatP= 1.73D-02
|
||
|
IDIUse=3 WtCom= 8.59D-01 WtEn= 1.41D-01
|
||
|
Coeff-Com: -0.370D+00 0.694D+00 0.675D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.318D+00 0.597D+00 0.721D+00
|
||
|
Gap= 0.102 Goal= None Shift= 0.000
|
||
|
RMSDP=2.02D-03 MaxDP=7.61D-02 DE=-1.16D-02 OVMax= 1.22D-01
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -38.9315971051283 Delta-E= -0.005684619296 Rises=F Damp=F
|
||
|
DIIS: error= 2.95D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -38.9315971051283 IErMin= 4 ErrMin= 2.95D-03
|
||
|
ErrMax= 2.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-04 BMatP= 2.99D-03
|
||
|
IDIUse=3 WtCom= 9.71D-01 WtEn= 2.95D-02
|
||
|
Coeff-Com: -0.144D+00 0.249D+00 0.328D+00 0.566D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.185D+00 0.815D+00
|
||
|
Coeff: -0.139D+00 0.242D+00 0.324D+00 0.573D+00
|
||
|
Gap= 0.105 Goal= None Shift= 0.000
|
||
|
RMSDP=1.93D-03 MaxDP=6.14D-02 DE=-5.68D-03 OVMax= 4.04D-02
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -38.9322967246034 Delta-E= -0.000699619475 Rises=F Damp=F
|
||
|
DIIS: error= 1.37D-03 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -38.9322967246034 IErMin= 5 ErrMin= 1.37D-03
|
||
|
ErrMax= 1.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-05 BMatP= 3.43D-04
|
||
|
IDIUse=3 WtCom= 9.86D-01 WtEn= 1.37D-02
|
||
|
Coeff-Com: -0.169D-01 0.249D-01-0.377D-02 0.116D+00 0.880D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.172D+00 0.828D+00
|
||
|
Coeff: -0.167D-01 0.246D-01-0.372D-02 0.117D+00 0.879D+00
|
||
|
Gap= 0.104 Goal= None Shift= 0.000
|
||
|
RMSDP=1.65D-03 MaxDP=5.35D-02 DE=-7.00D-04 OVMax= 2.68D-02
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -38.9323468093565 Delta-E= -0.000050084753 Rises=F Damp=F
|
||
|
DIIS: error= 9.47D-04 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -38.9323468093565 IErMin= 6 ErrMin= 9.47D-04
|
||
|
ErrMax= 9.47D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-05 BMatP= 4.80D-05
|
||
|
IDIUse=3 WtCom= 9.91D-01 WtEn= 9.47D-03
|
||
|
Coeff-Com: 0.286D-01-0.520D-01-0.108D+00-0.149D+00 0.614D+00 0.666D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.423D+00 0.577D+00
|
||
|
Coeff: 0.283D-01-0.515D-01-0.107D+00-0.148D+00 0.612D+00 0.665D+00
|
||
|
Gap= 0.103 Goal= None Shift= 0.000
|
||
|
RMSDP=1.15D-03 MaxDP=3.75D-02 DE=-5.01D-05 OVMax= 1.64D-02
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -38.9324391199038 Delta-E= -0.000092310547 Rises=F Damp=F
|
||
|
DIIS: error= 2.10D-04 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -38.9324391199038 IErMin= 7 ErrMin= 2.10D-04
|
||
|
ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 3.60D-05
|
||
|
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03
|
||
|
Coeff-Com: 0.860D-02-0.159D-01-0.125D-01-0.372D-01 0.404D-01 0.189D+00
|
||
|
Coeff-Com: 0.828D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.157D+00
|
||
|
Coeff-En: 0.843D+00
|
||
|
Coeff: 0.858D-02-0.159D-01-0.125D-01-0.371D-01 0.403D-01 0.189D+00
|
||
|
Coeff: 0.828D+00
|
||
|
Gap= 0.104 Goal= None Shift= 0.000
|
||
|
RMSDP=1.96D-04 MaxDP=7.43D-03 DE=-9.23D-05 OVMax= 3.62D-03
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -38.9324431603171 Delta-E= -0.000004040413 Rises=F Damp=F
|
||
|
DIIS: error= 9.53D-05 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -38.9324431603171 IErMin= 8 ErrMin= 9.53D-05
|
||
|
ErrMax= 9.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-07 BMatP= 2.08D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.121D-02-0.262D-02 0.683D-02 0.373D-02-0.360D-01 0.488D-02
|
||
|
Coeff-Com: 0.278D+00 0.744D+00
|
||
|
Coeff: 0.121D-02-0.262D-02 0.683D-02 0.373D-02-0.360D-01 0.488D-02
|
||
|
Coeff: 0.278D+00 0.744D+00
|
||
|
Gap= 0.104 Goal= None Shift= 0.000
|
||
|
RMSDP=3.60D-05 MaxDP=1.19D-03 DE=-4.04D-06 OVMax= 1.11D-03
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -38.9324437786172 Delta-E= -0.000000618300 Rises=F Damp=F
|
||
|
DIIS: error= 2.82D-05 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -38.9324437786172 IErMin= 9 ErrMin= 2.82D-05
|
||
|
ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-08 BMatP= 2.81D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.508D-03-0.105D-02 0.509D-03 0.284D-02-0.302D-02-0.151D-01
|
||
|
Coeff-Com: -0.486D-01 0.202D+00 0.861D+00
|
||
|
Coeff: 0.508D-03-0.105D-02 0.509D-03 0.284D-02-0.302D-02-0.151D-01
|
||
|
Coeff: -0.486D-01 0.202D+00 0.861D+00
|
||
|
Gap= 0.104 Goal= None Shift= 0.000
|
||
|
RMSDP=8.70D-06 MaxDP=2.16D-04 DE=-6.18D-07 OVMax= 3.47D-04
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -38.9324438547360 Delta-E= -0.000000076119 Rises=F Damp=F
|
||
|
DIIS: error= 7.51D-06 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -38.9324438547360 IErMin=10 ErrMin= 7.51D-06
|
||
|
ErrMax= 7.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-09 BMatP= 3.11D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.551D-03-0.997D-03-0.154D-02-0.559D-03 0.616D-02 0.204D-03
|
||
|
Coeff-Com: -0.282D-01-0.342D-01 0.127D+00 0.932D+00
|
||
|
Coeff: 0.551D-03-0.997D-03-0.154D-02-0.559D-03 0.616D-02 0.204D-03
|
||
|
Coeff: -0.282D-01-0.342D-01 0.127D+00 0.932D+00
|
||
|
Gap= 0.104 Goal= None Shift= 0.000
|
||
|
RMSDP=3.48D-06 MaxDP=9.41D-05 DE=-7.61D-08 OVMax= 7.25D-05
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
E= -38.9324438585837 Delta-E= -0.000000003848 Rises=F Damp=F
|
||
|
DIIS: error= 4.18D-06 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=11 EnMin= -38.9324438585837 IErMin=11 ErrMin= 4.18D-06
|
||
|
ErrMax= 4.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-10 BMatP= 2.12D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.189D-03-0.343D-03-0.316D-03 0.217D-04 0.190D-02 0.120D-02
|
||
|
Coeff-Com: -0.107D-02-0.237D-01-0.585D-01 0.131D+00 0.950D+00
|
||
|
Coeff: 0.189D-03-0.343D-03-0.316D-03 0.217D-04 0.190D-02 0.120D-02
|
||
|
Coeff: -0.107D-02-0.237D-01-0.585D-01 0.131D+00 0.950D+00
|
||
|
Gap= 0.104 Goal= None Shift= 0.000
|
||
|
RMSDP=1.15D-06 MaxDP=4.05D-05 DE=-3.85D-09 OVMax= 2.26D-05
|
||
|
|
||
|
Cycle 12 Pass 1 IDiag 1:
|
||
|
E= -38.9324438591334 Delta-E= -0.000000000550 Rises=F Damp=F
|
||
|
DIIS: error= 1.73D-06 at cycle 12 NSaved= 12.
|
||
|
NSaved=12 IEnMin=12 EnMin= -38.9324438591334 IErMin=12 ErrMin= 1.73D-06
|
||
|
ErrMax= 1.73D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-11 BMatP= 3.91D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.307D-04-0.594D-04 0.370D-04 0.990D-04 0.293D-03 0.306D-03
|
||
|
Coeff-Com: 0.136D-02-0.393D-02-0.242D-01-0.378D-01 0.148D+00 0.916D+00
|
||
|
Coeff: 0.307D-04-0.594D-04 0.370D-04 0.990D-04 0.293D-03 0.306D-03
|
||
|
Coeff: 0.136D-02-0.393D-02-0.242D-01-0.378D-01 0.148D+00 0.916D+00
|
||
|
Gap= 0.104 Goal= None Shift= 0.000
|
||
|
RMSDP=4.84D-07 MaxDP=1.41D-05 DE=-5.50D-10 OVMax= 7.48D-06
|
||
|
|
||
|
Cycle 13 Pass 1 IDiag 1:
|
||
|
E= -38.9324438592000 Delta-E= -0.000000000067 Rises=F Damp=F
|
||
|
DIIS: error= 3.25D-07 at cycle 13 NSaved= 13.
|
||
|
NSaved=13 IEnMin=13 EnMin= -38.9324438592000 IErMin=13 ErrMin= 3.25D-07
|
||
|
ErrMax= 3.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-12 BMatP= 4.05D-11
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.173D-05-0.444D-05 0.134D-04 0.633D-05 0.397D-04 0.660D-04
|
||
|
Coeff-Com: 0.291D-03 0.443D-03-0.131D-02-0.139D-01-0.440D-01 0.170D+00
|
||
|
Coeff-Com: 0.889D+00
|
||
|
Coeff: 0.173D-05-0.444D-05 0.134D-04 0.633D-05 0.397D-04 0.660D-04
|
||
|
Coeff: 0.291D-03 0.443D-03-0.131D-02-0.139D-01-0.440D-01 0.170D+00
|
||
|
Coeff: 0.889D+00
|
||
|
Gap= 0.104 Goal= None Shift= 0.000
|
||
|
RMSDP=2.86D-07 MaxDP=1.05D-05 DE=-6.66D-11 OVMax= 2.52D-06
|
||
|
|
||
|
Cycle 14 Pass 1 IDiag 1:
|
||
|
E= -38.9324438592036 Delta-E= -0.000000000004 Rises=F Damp=F
|
||
|
DIIS: error= 5.77D-08 at cycle 14 NSaved= 14.
|
||
|
NSaved=14 IEnMin=14 EnMin= -38.9324438592036 IErMin=14 ErrMin= 5.77D-08
|
||
|
ErrMax= 5.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-13 BMatP= 1.78D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.181D-06-0.329D-06-0.884D-05-0.149D-04 0.266D-06-0.109D-05
|
||
|
Coeff-Com: -0.590D-04 0.411D-03 0.208D-02 0.148D-02-0.257D-01-0.664D-01
|
||
|
Coeff-Com: 0.214D+00 0.874D+00
|
||
|
Coeff: 0.181D-06-0.329D-06-0.884D-05-0.149D-04 0.266D-06-0.109D-05
|
||
|
Coeff: -0.590D-04 0.411D-03 0.208D-02 0.148D-02-0.257D-01-0.664D-01
|
||
|
Coeff: 0.214D+00 0.874D+00
|
||
|
Gap= 0.104 Goal= None Shift= 0.000
|
||
|
RMSDP=9.97D-08 MaxDP=3.95D-06 DE=-3.61D-12 OVMax= 7.39D-07
|
||
|
|
||
|
Cycle 15 Pass 1 IDiag 1:
|
||
|
E= -38.9324438592039 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
DIIS: error= 1.37D-08 at cycle 15 NSaved= 15.
|
||
|
NSaved=15 IEnMin=15 EnMin= -38.9324438592039 IErMin=15 ErrMin= 1.37D-08
|
||
|
ErrMax= 1.37D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.95D-15 BMatP= 1.39D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.170D-05-0.302D-05-0.420D-05 0.218D-06 0.781D-05 0.160D-05
|
||
|
Coeff-Com: -0.345D-04-0.775D-04 0.891D-04 0.146D-02 0.325D-02-0.838D-02
|
||
|
Coeff-Com: -0.357D-01 0.864D-01 0.953D+00
|
||
|
Coeff: 0.170D-05-0.302D-05-0.420D-05 0.218D-06 0.781D-05 0.160D-05
|
||
|
Coeff: -0.345D-04-0.775D-04 0.891D-04 0.146D-02 0.325D-02-0.838D-02
|
||
|
Coeff: -0.357D-01 0.864D-01 0.953D+00
|
||
|
Gap= 0.104 Goal= None Shift= 0.000
|
||
|
RMSDP=1.49D-08 MaxDP=6.11D-07 DE=-3.20D-13 OVMax= 1.74D-07
|
||
|
|
||
|
Cycle 16 Pass 1 IDiag 1:
|
||
|
E= -38.9324438592040 Delta-E= 0.000000000000 Rises=F Damp=F
|
||
|
DIIS: error= 1.33D-08 at cycle 16 NSaved= 16.
|
||
|
NSaved=16 IEnMin=16 EnMin= -38.9324438592040 IErMin=16 ErrMin= 1.33D-08
|
||
|
ErrMax= 1.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-15 BMatP= 7.95D-15
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-2.56D-15
|
||
|
Inversion failed. Reducing to 15 matrices.
|
||
|
Coeff-Com: -0.524D-08 0.689D-06 0.163D-05 0.645D-06-0.734D-07-0.207D-05
|
||
|
Coeff-Com: -0.183D-04-0.395D-04 0.172D-04 0.809D-03 0.318D-03-0.206D-01
|
||
|
Coeff-Com: -0.420D-01 0.121D+00 0.940D+00
|
||
|
Coeff: -0.524D-08 0.689D-06 0.163D-05 0.645D-06-0.734D-07-0.207D-05
|
||
|
Coeff: -0.183D-04-0.395D-04 0.172D-04 0.809D-03 0.318D-03-0.206D-01
|
||
|
Coeff: -0.420D-01 0.121D+00 0.940D+00
|
||
|
Gap= 0.104 Goal= None Shift= 0.000
|
||
|
RMSDP=2.05D-09 MaxDP=6.18D-08 DE=-8.53D-14 OVMax= 7.89D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -38.9324438592 A.U. after 16 cycles
|
||
|
NFock= 16 Conv=0.20D-08 -V/T= 2.0014
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 3.887878023580D+01 PE=-1.027521330570D+02 EE= 1.880038926780D+01
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 2.0000, after 2.0000
|
||
|
Leave Link 502 at Thu Apr 4 22:15:59 2019, MaxMem= 13421772800 cpu: 27.9
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
|
||
|
ExpMin= 2.53D-02 ExpMax= 8.24D+03 ExpMxC= 2.81D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
Largest valence mixing into a core orbital is 1.82D-04
|
||
|
Largest core mixing into a valence orbital is 2.13D-05
|
||
|
Largest valence mixing into a core orbital is 2.29D-04
|
||
|
Largest core mixing into a valence orbital is 5.23D-05
|
||
|
Range of M.O.s used for correlation: 2 92
|
||
|
NBasis= 92 NAE= 5 NBE= 3 NFC= 1 NFV= 0
|
||
|
NROrb= 91 NOA= 4 NOB= 2 NVA= 87 NVB= 89
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.30276677D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.22977712D+02
|
||
|
|
||
|
Singles contribution to E2= -0.2972666842D-02
|
||
|
Leave Link 801 at Thu Apr 4 22:16:00 2019, MaxMem= 13421772800 cpu: 7.7
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 4 LenV= 13421362998
|
||
|
LASXX= 368428 LTotXX= 368428 LenRXX= 752096
|
||
|
LTotAB= 383668 MaxLAS= 1379560 LenRXY= 0
|
||
|
NonZer= 1120524 LenScr= 2162688 LnRSAI= 1379560
|
||
|
LnScr1= 2621440 LExtra= 0 Total= 6915784
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
JobTyp=1 Pass 1: I= 1 to 4.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 4 MOrb= 2 LenV= 13421362998
|
||
|
LASXX= 189610 LTotXX= 189610 LenRXX= 369940
|
||
|
LTotAB= 180330 MaxLAS= 689780 LenRXY= 0
|
||
|
NonZer= 559550 LenScr= 1441792 LnRSAI= 689780
|
||
|
LnScr1= 1441792 LExtra= 0 Total= 3943304
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 24
|
||
|
JobTyp=2 Pass 1: I= 1 to 2.
|
||
|
(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 = 0.8441876255D-02 E2= -0.2444199071D-01
|
||
|
alpha-beta T2 = 0.2915653365D-01 E2= -0.9529439263D-01
|
||
|
beta-beta T2 = 0.7633770468D-03 E2= -0.2293777943D-02
|
||
|
ANorm= 0.1020011111D+01
|
||
|
E2 = -0.1250028281D+00 EUMP2 = -0.39057446687330D+02
|
||
|
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
|
||
|
E(PUHF)= -0.38932443859D+02 E(PMP2)= -0.39057446687D+02
|
||
|
Leave Link 804 at Thu Apr 4 22:16:00 2019, MaxMem= 13421772800 cpu: 11.9
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 13421772800.
|
||
|
Frozen-core window: NFC= 1 NFV= 0.
|
||
|
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
|
||
|
Using original routines for 1st iteration, S=T.
|
||
|
Using DD4UQ or CC4UQ for 2nd and later iterations.
|
||
|
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=11497003.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 4278 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
CCSD(T)
|
||
|
=======
|
||
|
Iterations= 50 Convergence= 0.100D-06
|
||
|
Iteration Nr. 1
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
MP4(R+Q)= 0.18889358D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 1.8368458D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1226070586
|
||
|
E3= -0.16450329D-01 EROMP3= -0.39073897017D+02
|
||
|
E4(SDQ)= -0.19137017D-02 ROMP4(SDQ)= -0.39075810718D+02
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.12255725 E(Corr)= -39.055001107
|
||
|
NORM(A)= 0.10190609D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 1.2561544D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1249735027
|
||
|
DE(Corr)= -0.13868778 E(CORR)= -39.071131639 Delta=-1.61D-02
|
||
|
NORM(A)= 0.10199516D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 1.1236395D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.1342867873
|
||
|
DE(Corr)= -0.13920903 E(CORR)= -39.071652885 Delta=-5.21D-04
|
||
|
NORM(A)= 0.10241097D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 5.8165779D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1460525462
|
||
|
DE(Corr)= -0.14144774 E(CORR)= -39.073891597 Delta=-2.24D-03
|
||
|
NORM(A)= 0.10309455D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 1.3617881D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1459614633
|
||
|
DE(Corr)= -0.14439944 E(CORR)= -39.076843304 Delta=-2.95D-03
|
||
|
NORM(A)= 0.10310152D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 1.2204679D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.1438956496
|
||
|
DE(Corr)= -0.14439771 E(CORR)= -39.076841567 Delta= 1.74D-06
|
||
|
NORM(A)= 0.10297499D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 4.3725118D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1439171724
|
||
|
DE(Corr)= -0.14390644 E(CORR)= -39.076350297 Delta= 4.91D-04
|
||
|
NORM(A)= 0.10297683D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 1.4615865D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.1439116061
|
||
|
DE(Corr)= -0.14391240 E(CORR)= -39.076356258 Delta=-5.96D-06
|
||
|
NORM(A)= 0.10297639D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 5.1050298D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1439109779
|
||
|
DE(Corr)= -0.14391105 E(CORR)= -39.076354908 Delta= 1.35D-06
|
||
|
NORM(A)= 0.10297634D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 2.3139595D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.1439109138
|
||
|
DE(Corr)= -0.14391094 E(CORR)= -39.076354799 Delta= 1.10D-07
|
||
|
NORM(A)= 0.10297631D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 24
|
||
|
NAB= 8 NAA= 6 NBB= 1.
|
||
|
Norm of the A-vectors is 7.8127222D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.1439109590
|
||
|
DE(Corr)= -0.14391089 E(CORR)= -39.076354754 Delta= 4.49D-08
|
||
|
NORM(A)= 0.10297633D+01
|
||
|
CI/CC converged in 11 iterations to DelEn= 4.49D-08 Conv= 1.00D-07 ErrA1= 7.81D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 2.20D-02
|
||
|
Time for triples= 4584.18 seconds.
|
||
|
T4(CCSD)= -0.37312489D-02
|
||
|
T5(CCSD)= 0.40444621D-04
|
||
|
CCSD(T)= -0.39080045558D+02
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Thu Apr 4 22:19:30 2019, MaxMem= 13421772800 cpu: 4846.4
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A1) (A1) (B2) (A1) (B1)
|
||
|
Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (A1)
|
||
|
(B1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (B2) (A1)
|
||
|
(B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B1)
|
||
|
(A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B1) (A1)
|
||
|
(B2) (A2) (B2) (A1) (A1) (B1) (B2) (B1) (A1) (B2)
|
||
|
(A2) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B1) (A1)
|
||
|
(B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B2)
|
||
|
(A2) (A1) (B2) (B1) (A1) (B1) (A2) (A1) (B2) (A2)
|
||
|
(B2) (B1) (A1) (A1) (B2) (B2) (A1)
|
||
|
The electronic state is 3-B1.
|
||
|
Alpha occ. eigenvalues -- -11.26808 -0.94154 -0.62540 -0.44820 -0.40204
|
||
|
Alpha virt. eigenvalues -- 0.03055 0.04510 0.08895 0.09434 0.13724
|
||
|
Alpha virt. eigenvalues -- 0.14021 0.19939 0.22649 0.25845 0.28399
|
||
|
Alpha virt. eigenvalues -- 0.28851 0.33501 0.33510 0.34186 0.37206
|
||
|
Alpha virt. eigenvalues -- 0.39590 0.40929 0.41686 0.43346 0.53899
|
||
|
Alpha virt. eigenvalues -- 0.57878 0.69686 0.73635 0.79577 0.84550
|
||
|
Alpha virt. eigenvalues -- 0.87814 0.88323 0.91653 0.94253 0.95708
|
||
|
Alpha virt. eigenvalues -- 0.97821 0.99158 1.01713 1.02955 1.07117
|
||
|
Alpha virt. eigenvalues -- 1.07332 1.09359 1.09845 1.25248 1.25617
|
||
|
Alpha virt. eigenvalues -- 1.36740 1.38624 1.44122 1.44704 1.53811
|
||
|
Alpha virt. eigenvalues -- 1.54945 1.63019 1.63579 1.92372 1.92458
|
||
|
Alpha virt. eigenvalues -- 2.05259 2.09370 2.25200 2.85979 2.86360
|
||
|
Alpha virt. eigenvalues -- 2.95273 2.96805 3.20488 3.34333 3.40041
|
||
|
Alpha virt. eigenvalues -- 3.42105 3.42786 3.42984 3.51124 3.55876
|
||
|
Alpha virt. eigenvalues -- 3.56818 3.61108 3.76471 3.83211 4.00963
|
||
|
Alpha virt. eigenvalues -- 4.19997 4.22277 4.23760 4.24105 4.62077
|
||
|
Alpha virt. eigenvalues -- 4.64668 4.71153 4.90992 4.92278 5.22328
|
||
|
Alpha virt. eigenvalues -- 5.26502 5.30117 5.66281 5.89002 6.05395
|
||
|
Alpha virt. eigenvalues -- 6.35522 14.79018
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
|
||
|
Eigenvalues -- -11.26808 -0.94154 -0.62540 -0.44820 -0.40204
|
||
|
1 1 C 1S 0.97900 -0.17327 0.00000 -0.08083 0.00000
|
||
|
2 2S -0.00815 0.43628 0.00000 0.22966 0.00000
|
||
|
3 3S 0.04118 0.09537 0.00000 0.05877 0.00000
|
||
|
4 4S 0.01777 0.36428 0.00000 0.23342 0.00000
|
||
|
5 5S 0.00318 0.02345 0.00000 0.02991 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.32826
|
||
|
7 6PY 0.00000 0.00000 0.24101 0.00000 0.00000
|
||
|
8 6PZ -0.00034 -0.06924 0.00000 0.29745 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.46776
|
||
|
10 7PY 0.00000 0.00000 0.31634 0.00000 0.00000
|
||
|
11 7PZ -0.00184 -0.10114 0.00000 0.42761 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.34494
|
||
|
13 8PY 0.00000 0.00000 0.24235 0.00000 0.00000
|
||
|
14 8PZ -0.00235 -0.06682 0.00000 0.28759 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.02634
|
||
|
16 9PY 0.00000 0.00000 0.01094 0.00000 0.00000
|
||
|
17 9PZ -0.00023 -0.00167 0.00000 0.01516 0.00000
|
||
|
18 10D 0 -0.00028 -0.00489 0.00000 0.00803 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00387
|
||
|
20 10D-1 0.00000 0.00000 -0.01576 0.00000 0.00000
|
||
|
21 10D+2 -0.00067 -0.01427 0.00000 0.01166 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00007 -0.01665 0.00000 0.01946 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.01068
|
||
|
25 11D-1 0.00000 0.00000 -0.03724 0.00000 0.00000
|
||
|
26 11D+2 -0.00072 -0.03847 0.00000 0.02663 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.00048 -0.00438 0.00000 -0.00874 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.00043
|
||
|
30 12D-1 0.00000 0.00000 -0.02470 0.00000 0.00000
|
||
|
31 12D+2 -0.00092 -0.00865 0.00000 -0.00151 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00033 0.00285 0.00000 0.00069 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00050
|
||
|
35 13F-1 0.00000 0.00000 -0.00081 0.00000 0.00000
|
||
|
36 13F+2 0.00049 0.00446 0.00000 0.00094 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 0.00177
|
||
|
39 13F-3 0.00000 0.00000 -0.00355 0.00000 0.00000
|
||
|
40 14F 0 -0.00010 0.00603 0.00000 0.00226 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00123
|
||
|
42 14F-1 0.00000 0.00000 0.00090 0.00000 0.00000
|
||
|
43 14F+2 -0.00007 0.00764 0.00000 0.00278 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 0.00473
|
||
|
46 14F-3 0.00000 0.00000 -0.00594 0.00000 0.00000
|
||
|
47 2 H 1S 0.00029 0.11410 0.14838 -0.04938 0.00000
|
||
|
48 2S -0.00214 0.09961 0.18190 -0.07965 0.00000
|
||
|
49 3S -0.00779 -0.03761 -0.06271 -0.05798 0.00000
|
||
|
50 4S -0.00048 -0.00325 -0.00775 -0.00234 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00811
|
||
|
52 5PY 0.00024 -0.01060 -0.01130 0.00471 0.00000
|
||
|
53 5PZ -0.00010 0.00358 0.00624 0.00470 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.02735
|
||
|
55 6PY 0.00128 0.00313 0.00317 -0.00107 0.00000
|
||
|
56 6PZ -0.00034 -0.00696 0.00492 0.02188 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00647
|
||
|
58 7PY 0.00183 0.01816 0.03113 -0.01178 0.00000
|
||
|
59 7PZ -0.00111 -0.00995 -0.00801 -0.00578 0.00000
|
||
|
60 8D 0 0.00016 -0.00057 -0.00034 0.00185 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00143
|
||
|
62 8D-1 0.00019 -0.00053 -0.00240 -0.00224 0.00000
|
||
|
63 8D+2 0.00028 -0.00150 -0.00172 0.00109 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00366
|
||
|
65 9D 0 0.00008 0.00050 0.00172 0.00055 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00232
|
||
|
67 9D-1 0.00006 0.00441 -0.00003 -0.00387 0.00000
|
||
|
68 9D+2 0.00027 0.00148 0.00274 -0.00255 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00312
|
||
|
70 3 H 1S 0.00029 0.11410 -0.14838 -0.04938 0.00000
|
||
|
71 2S -0.00214 0.09961 -0.18190 -0.07965 0.00000
|
||
|
72 3S -0.00779 -0.03761 0.06271 -0.05798 0.00000
|
||
|
73 4S -0.00048 -0.00325 0.00775 -0.00234 0.00000
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00811
|
||
|
75 5PY -0.00024 0.01060 -0.01130 -0.00471 0.00000
|
||
|
76 5PZ -0.00010 0.00358 -0.00624 0.00470 0.00000
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.02735
|
||
|
78 6PY -0.00128 -0.00313 0.00317 0.00107 0.00000
|
||
|
79 6PZ -0.00034 -0.00696 -0.00492 0.02188 0.00000
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00647
|
||
|
81 7PY -0.00183 -0.01816 0.03113 0.01178 0.00000
|
||
|
82 7PZ -0.00111 -0.00995 0.00801 -0.00578 0.00000
|
||
|
83 8D 0 0.00016 -0.00057 0.00034 0.00185 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00143
|
||
|
85 8D-1 -0.00019 0.00053 -0.00240 0.00224 0.00000
|
||
|
86 8D+2 0.00028 -0.00150 0.00172 0.00109 0.00000
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00366
|
||
|
88 9D 0 0.00008 0.00050 -0.00172 0.00055 0.00000
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00232
|
||
|
90 9D-1 -0.00006 -0.00441 -0.00003 0.00387 0.00000
|
||
|
91 9D+2 0.00027 0.00148 -0.00274 -0.00255 0.00000
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00312
|
||
|
6 7 8 9 10
|
||
|
(A1)--V (B2)--V (A1)--V (B1)--V (B2)--V
|
||
|
Eigenvalues -- 0.03055 0.04510 0.08895 0.09434 0.13724
|
||
|
1 1 C 1S -0.02328 0.00000 0.01067 0.00000 0.00000
|
||
|
2 2S 0.07306 0.00000 -0.03449 0.00000 0.00000
|
||
|
3 3S 0.00476 0.00000 -0.03063 0.00000 0.00000
|
||
|
4 4S 2.63473 0.00000 0.83227 0.00000 0.00000
|
||
|
5 5S 3.68902 0.00000 0.24176 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.07784 0.00000
|
||
|
7 6PY 0.00000 -0.02548 0.00000 0.00000 0.05519
|
||
|
8 6PZ -0.00831 0.00000 -0.05761 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 -0.05379 0.00000
|
||
|
10 7PY 0.00000 -0.14944 0.00000 0.00000 -0.04406
|
||
|
11 7PZ -0.09358 0.00000 -0.08284 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.02411 0.00000
|
||
|
13 8PY 0.00000 -1.78685 0.00000 0.00000 -3.74923
|
||
|
14 8PZ -0.54256 0.00000 0.25915 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 1.39548 0.00000
|
||
|
16 9PY 0.00000 -2.23512 0.00000 0.00000 -5.20680
|
||
|
17 9PZ -0.32899 0.00000 1.50283 0.00000 0.00000
|
||
|
18 10D 0 -0.00036 0.00000 0.00181 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00011 0.00000
|
||
|
20 10D-1 0.00000 0.00321 0.00000 0.00000 -0.00571
|
||
|
21 10D+2 -0.00169 0.00000 0.00155 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.05651 0.00000 -0.09756 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.00564 0.00000
|
||
|
25 11D-1 0.00000 0.06093 0.00000 0.00000 0.13896
|
||
|
26 11D+2 -0.14072 0.00000 -0.15636 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.15259 0.00000 -0.55846 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 -0.17322 0.00000
|
||
|
30 12D-1 0.00000 0.30756 0.00000 0.00000 1.01455
|
||
|
31 12D+2 -0.30765 0.00000 -0.43732 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00311 0.00000 0.00012 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 -0.00170 0.00000
|
||
|
35 13F-1 0.00000 0.00187 0.00000 0.00000 0.00239
|
||
|
36 13F+2 0.00520 0.00000 0.00635 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 0.00495 0.00000
|
||
|
39 13F-3 0.00000 0.00316 0.00000 0.00000 -0.00005
|
||
|
40 14F 0 0.03551 0.00000 0.06077 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.01392 0.00000
|
||
|
42 14F-1 0.00000 0.02425 0.00000 0.00000 0.02846
|
||
|
43 14F+2 0.04557 0.00000 0.04215 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 -0.00358 0.00000
|
||
|
46 14F-3 0.00000 0.04554 0.00000 0.00000 0.09720
|
||
|
47 2 H 1S 0.00637 -0.01308 0.01506 0.00000 0.01711
|
||
|
48 2S -0.29852 0.21675 -0.31539 0.00000 0.46517
|
||
|
49 3S -1.90881 2.52319 -0.40553 0.00000 5.76902
|
||
|
50 4S -1.62402 4.80713 0.05861 0.00000 6.03873
|
||
|
51 5PX 0.00000 0.00000 0.00000 -0.00528 0.00000
|
||
|
52 5PY -0.00284 0.00069 0.00479 0.00000 -0.00342
|
||
|
53 5PZ 0.00089 -0.00211 -0.00168 0.00000 -0.00256
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.01990 0.00000
|
||
|
55 6PY 0.09964 -0.05611 0.03347 0.00000 -0.10622
|
||
|
56 6PZ -0.04562 0.05133 -0.04404 0.00000 0.07649
|
||
|
57 7PX 0.00000 0.00000 0.00000 -0.39709 0.00000
|
||
|
58 7PY 0.37051 -0.56519 -0.28808 0.00000 -0.91513
|
||
|
59 7PZ -0.23849 0.28286 -0.72309 0.00000 0.19934
|
||
|
60 8D 0 0.00155 -0.00007 0.00044 0.00000 0.00016
|
||
|
61 8D+1 0.00000 0.00000 0.00000 -0.00095 0.00000
|
||
|
62 8D-1 0.00305 -0.00237 0.00033 0.00000 -0.00313
|
||
|
63 8D+2 0.00260 -0.00330 0.00102 0.00000 -0.00767
|
||
|
64 8D-2 0.00000 0.00000 0.00000 -0.00192 0.00000
|
||
|
65 9D 0 0.00325 0.01028 -0.02982 0.00000 0.01606
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00917 0.00000
|
||
|
67 9D-1 0.01689 -0.01909 0.06526 0.00000 0.01991
|
||
|
68 9D+2 0.00640 0.00161 -0.05171 0.00000 0.05778
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.04208 0.00000
|
||
|
70 3 H 1S 0.00637 0.01308 0.01506 0.00000 -0.01711
|
||
|
71 2S -0.29852 -0.21675 -0.31539 0.00000 -0.46517
|
||
|
72 3S -1.90881 -2.52319 -0.40553 0.00000 -5.76902
|
||
|
73 4S -1.62402 -4.80713 0.05861 0.00000 -6.03873
|
||
|
74 5PX 0.00000 0.00000 0.00000 -0.00528 0.00000
|
||
|
75 5PY 0.00284 0.00069 -0.00479 0.00000 -0.00342
|
||
|
76 5PZ 0.00089 0.00211 -0.00168 0.00000 0.00256
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.01990 0.00000
|
||
|
78 6PY -0.09964 -0.05611 -0.03347 0.00000 -0.10622
|
||
|
79 6PZ -0.04562 -0.05133 -0.04404 0.00000 -0.07649
|
||
|
80 7PX 0.00000 0.00000 0.00000 -0.39709 0.00000
|
||
|
81 7PY -0.37051 -0.56519 0.28808 0.00000 -0.91513
|
||
|
82 7PZ -0.23849 -0.28286 -0.72309 0.00000 -0.19934
|
||
|
83 8D 0 0.00155 0.00007 0.00044 0.00000 -0.00016
|
||
|
84 8D+1 0.00000 0.00000 0.00000 -0.00095 0.00000
|
||
|
85 8D-1 -0.00305 -0.00237 -0.00033 0.00000 -0.00313
|
||
|
86 8D+2 0.00260 0.00330 0.00102 0.00000 0.00767
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00192 0.00000
|
||
|
88 9D 0 0.00325 -0.01028 -0.02982 0.00000 -0.01606
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00917 0.00000
|
||
|
90 9D-1 -0.01689 -0.01909 -0.06526 0.00000 0.01991
|
||
|
91 9D+2 0.00640 -0.00161 -0.05171 0.00000 -0.05778
|
||
|
92 9D-2 0.00000 0.00000 0.00000 -0.04208 0.00000
|
||
|
11 12 13 14 15
|
||
|
(A1)--V (A1)--V (B2)--V (A2)--V (A1)--V
|
||
|
Eigenvalues -- 0.14021 0.19939 0.22649 0.25845 0.28399
|
||
|
1 1 C 1S 0.05198 0.03854 0.00000 0.00000 0.00554
|
||
|
2 2S -0.13832 -0.05702 0.00000 0.00000 0.01376
|
||
|
3 3S -0.07932 -0.01025 0.00000 0.00000 0.00750
|
||
|
4 4S 7.06513 2.95858 0.00000 0.00000 1.17037
|
||
|
5 5S 9.20732 -1.48025 0.00000 0.00000 -0.54674
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.10382 0.00000 0.00000
|
||
|
8 6PZ 0.03092 0.04524 0.00000 0.00000 0.05882
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 -0.35122 0.00000 0.00000
|
||
|
11 7PZ -0.18412 -0.07560 0.00000 0.00000 0.14913
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 -4.26875 0.00000 0.00000
|
||
|
14 8PZ -1.28263 -1.64103 0.00000 0.00000 1.86721
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 -0.54040 0.00000 0.00000
|
||
|
17 9PZ -0.69066 -0.17761 0.00000 0.00000 0.66023
|
||
|
18 10D 0 0.00030 -0.00961 0.00000 0.00000 0.02863
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.02569 0.00000 0.00000
|
||
|
21 10D+2 -0.00271 -0.01440 0.00000 0.00000 -0.01240
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.03558 0.00000
|
||
|
23 11D 0 -0.17979 0.03451 0.00000 0.00000 -0.19789
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.09160 0.00000 0.00000
|
||
|
26 11D+2 -0.41368 -0.06936 0.00000 0.00000 -0.08508
|
||
|
27 11D-2 0.00000 0.00000 0.00000 -0.32407 0.00000
|
||
|
28 12D 0 -0.60954 0.85691 0.00000 0.00000 -0.06751
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 -0.09456 0.00000 0.00000
|
||
|
31 12D+2 -1.06672 0.75448 0.00000 0.00000 -0.83153
|
||
|
32 12D-2 0.00000 0.00000 0.00000 -0.96837 0.00000
|
||
|
33 13F 0 0.00815 0.00553 0.00000 0.00000 0.00868
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00578 0.00000 0.00000
|
||
|
36 13F+2 0.01425 0.00498 0.00000 0.00000 0.00634
|
||
|
37 13F-2 0.00000 0.00000 0.00000 -0.00249 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.01815 0.00000 0.00000
|
||
|
40 14F 0 0.10450 0.02063 0.00000 0.00000 -0.05203
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.11898 0.00000 0.00000
|
||
|
43 14F+2 0.12830 0.05475 0.00000 0.00000 -0.05655
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.12146 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.09943 0.00000 0.00000
|
||
|
47 2 H 1S -0.00142 0.05520 -0.03054 0.00000 0.01717
|
||
|
48 2S -0.89517 -0.15009 0.59467 0.00000 -0.08582
|
||
|
49 3S -5.74370 -0.02725 5.96612 0.00000 -0.22043
|
||
|
50 4S -2.18754 0.03260 1.51658 0.00000 0.10404
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00552 0.00000
|
||
|
52 5PY 0.00320 0.00696 -0.01120 0.00000 0.00678
|
||
|
53 5PZ -0.00007 -0.00381 0.00437 0.00000 -0.00037
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.15370 0.00000
|
||
|
55 6PY 0.31648 0.09388 -0.17885 0.00000 -0.00752
|
||
|
56 6PZ -0.15622 0.05161 0.21960 0.00000 -0.11178
|
||
|
57 7PX 0.00000 0.00000 0.00000 2.07955 0.00000
|
||
|
58 7PY 0.95246 1.81801 -2.48823 0.00000 -0.27679
|
||
|
59 7PZ -0.90814 0.84337 1.99237 0.00000 -1.58459
|
||
|
60 8D 0 0.00607 -0.00205 -0.00074 0.00000 0.00631
|
||
|
61 8D+1 0.00000 0.00000 0.00000 -0.00107 0.00000
|
||
|
62 8D-1 0.01009 0.00040 -0.01171 0.00000 0.00107
|
||
|
63 8D+2 0.01031 -0.00130 -0.00681 0.00000 -0.00349
|
||
|
64 8D-2 0.00000 0.00000 0.00000 -0.00351 0.00000
|
||
|
65 9D 0 -0.00921 0.12013 0.05077 0.00000 -0.15359
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.10987 0.00000
|
||
|
67 9D-1 0.06019 -0.04299 -0.17472 0.00000 0.14594
|
||
|
68 9D+2 0.00066 0.10710 -0.09615 0.00000 -0.01210
|
||
|
69 9D-2 0.00000 0.00000 0.00000 -0.24846 0.00000
|
||
|
70 3 H 1S -0.00142 0.05520 0.03054 0.00000 0.01717
|
||
|
71 2S -0.89517 -0.15009 -0.59467 0.00000 -0.08582
|
||
|
72 3S -5.74370 -0.02725 -5.96612 0.00000 -0.22043
|
||
|
73 4S -2.18754 0.03260 -1.51658 0.00000 0.10404
|
||
|
74 5PX 0.00000 0.00000 0.00000 -0.00552 0.00000
|
||
|
75 5PY -0.00320 -0.00696 -0.01120 0.00000 -0.00678
|
||
|
76 5PZ -0.00007 -0.00381 -0.00437 0.00000 -0.00037
|
||
|
77 6PX 0.00000 0.00000 0.00000 -0.15370 0.00000
|
||
|
78 6PY -0.31648 -0.09388 -0.17885 0.00000 0.00752
|
||
|
79 6PZ -0.15622 0.05161 -0.21960 0.00000 -0.11178
|
||
|
80 7PX 0.00000 0.00000 0.00000 -2.07955 0.00000
|
||
|
81 7PY -0.95246 -1.81801 -2.48823 0.00000 0.27679
|
||
|
82 7PZ -0.90814 0.84337 -1.99237 0.00000 -1.58459
|
||
|
83 8D 0 0.00607 -0.00205 0.00074 0.00000 0.00631
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00107 0.00000
|
||
|
85 8D-1 -0.01009 -0.00040 -0.01171 0.00000 -0.00107
|
||
|
86 8D+2 0.01031 -0.00130 0.00681 0.00000 -0.00349
|
||
|
87 8D-2 0.00000 0.00000 0.00000 -0.00351 0.00000
|
||
|
88 9D 0 -0.00921 0.12013 -0.05077 0.00000 -0.15359
|
||
|
89 9D+1 0.00000 0.00000 0.00000 -0.10987 0.00000
|
||
|
90 9D-1 -0.06019 0.04299 -0.17472 0.00000 -0.14594
|
||
|
91 9D+2 0.00066 0.10710 0.09615 0.00000 -0.01210
|
||
|
92 9D-2 0.00000 0.00000 0.00000 -0.24846 0.00000
|
||
|
16 17 18 19 20
|
||
|
(B1)--V (B2)--V (A1)--V (B1)--V (B2)--V
|
||
|
Eigenvalues -- 0.28851 0.33501 0.33510 0.34186 0.37206
|
||
|
1 1 C 1S 0.00000 0.00000 0.00467 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.06809 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.03933 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 1.42212 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 -1.88701 0.00000 0.00000
|
||
|
6 6PX 0.02807 0.00000 0.00000 0.08230 0.00000
|
||
|
7 6PY 0.00000 0.06409 0.00000 0.00000 -0.06017
|
||
|
8 6PZ 0.00000 0.00000 0.08696 0.00000 0.00000
|
||
|
9 7PX 0.18726 0.00000 0.00000 0.31138 0.00000
|
||
|
10 7PY 0.00000 -0.52847 0.00000 0.00000 -0.57592
|
||
|
11 7PZ 0.00000 0.00000 0.24282 0.00000 0.00000
|
||
|
12 8PX 1.64636 0.00000 0.00000 3.26916 0.00000
|
||
|
13 8PY 0.00000 2.98887 0.00000 0.00000 -10.18788
|
||
|
14 8PZ 0.00000 0.00000 2.80379 0.00000 0.00000
|
||
|
15 9PX 0.45239 0.00000 0.00000 1.04824 0.00000
|
||
|
16 9PY 0.00000 3.15431 0.00000 0.00000 -3.67665
|
||
|
17 9PZ 0.00000 0.00000 1.23470 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.00558 0.00000 0.00000
|
||
|
19 10D+1 0.03202 0.00000 0.00000 -0.00943 0.00000
|
||
|
20 10D-1 0.00000 -0.00228 0.00000 0.00000 0.00691
|
||
|
21 10D+2 0.00000 0.00000 0.01988 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.10755 0.00000 0.00000
|
||
|
24 11D+1 -0.14071 0.00000 0.00000 -0.09721 0.00000
|
||
|
25 11D-1 0.00000 0.49392 0.00000 0.00000 0.76490
|
||
|
26 11D+2 0.00000 0.00000 -0.04800 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 -1.59173 0.00000 0.00000
|
||
|
29 12D+1 0.55484 0.00000 0.00000 -1.48547 0.00000
|
||
|
30 12D-1 0.00000 -0.15533 0.00000 0.00000 4.14977
|
||
|
31 12D+2 0.00000 0.00000 0.27616 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 -0.00517 0.00000 0.00000
|
||
|
34 13F+1 0.00764 0.00000 0.00000 -0.00527 0.00000
|
||
|
35 13F-1 0.00000 0.00107 0.00000 0.00000 0.01019
|
||
|
36 13F+2 0.00000 0.00000 0.00769 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00561 0.00000 0.00000 0.01186 0.00000
|
||
|
39 13F-3 0.00000 0.03093 0.00000 0.00000 0.01740
|
||
|
40 14F 0 0.00000 0.00000 0.01118 0.00000 0.00000
|
||
|
41 14F+1 -0.06674 0.00000 0.00000 0.02880 0.00000
|
||
|
42 14F-1 0.00000 -0.35717 0.00000 0.00000 -0.16753
|
||
|
43 14F+2 0.00000 0.00000 -0.11258 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 -0.17280 0.00000 0.00000 -0.18581 0.00000
|
||
|
46 14F-3 0.00000 -0.24837 0.00000 0.00000 0.18679
|
||
|
47 2 H 1S 0.00000 0.00596 -0.00833 0.00000 -0.05614
|
||
|
48 2S 0.00000 0.16734 0.07587 0.00000 1.43688
|
||
|
49 3S 0.00000 -1.57174 0.42474 0.00000 15.45302
|
||
|
50 4S 0.00000 -2.55968 0.28059 0.00000 3.36334
|
||
|
51 5PX 0.00047 0.00000 0.00000 0.01094 0.00000
|
||
|
52 5PY 0.00000 -0.00027 0.00954 0.00000 0.00137
|
||
|
53 5PZ 0.00000 0.01447 0.00719 0.00000 0.00602
|
||
|
54 6PX -0.14080 0.00000 0.00000 -0.17255 0.00000
|
||
|
55 6PY 0.00000 -0.48817 -0.07629 0.00000 -0.45969
|
||
|
56 6PZ 0.00000 -0.23304 -0.10648 0.00000 0.00698
|
||
|
57 7PX -1.20153 0.00000 0.00000 -2.56309 0.00000
|
||
|
58 7PY 0.00000 -2.06120 -0.05107 0.00000 -3.53863
|
||
|
59 7PZ 0.00000 -1.42243 -2.40210 0.00000 -0.94372
|
||
|
60 8D 0 0.00000 -0.00958 -0.00545 0.00000 -0.00333
|
||
|
61 8D+1 0.00492 0.00000 0.00000 -0.00529 0.00000
|
||
|
62 8D-1 0.00000 -0.00832 -0.01280 0.00000 -0.00831
|
||
|
63 8D+2 0.00000 -0.01101 -0.00022 0.00000 -0.02227
|
||
|
64 8D-2 0.00325 0.00000 0.00000 -0.01170 0.00000
|
||
|
65 9D 0 0.00000 -0.33238 -0.04725 0.00000 -0.12216
|
||
|
66 9D+1 -0.15347 0.00000 0.00000 -0.04907 0.00000
|
||
|
67 9D-1 0.00000 0.06834 0.26495 0.00000 0.19881
|
||
|
68 9D+2 0.00000 -0.36949 -0.05876 0.00000 -0.00406
|
||
|
69 9D-2 0.12924 0.00000 0.00000 0.30526 0.00000
|
||
|
70 3 H 1S 0.00000 -0.00596 -0.00833 0.00000 0.05614
|
||
|
71 2S 0.00000 -0.16734 0.07587 0.00000 -1.43688
|
||
|
72 3S 0.00000 1.57174 0.42474 0.00000 -15.45302
|
||
|
73 4S 0.00000 2.55968 0.28059 0.00000 -3.36334
|
||
|
74 5PX 0.00047 0.00000 0.00000 0.01094 0.00000
|
||
|
75 5PY 0.00000 -0.00027 -0.00954 0.00000 0.00137
|
||
|
76 5PZ 0.00000 -0.01447 0.00719 0.00000 -0.00602
|
||
|
77 6PX -0.14080 0.00000 0.00000 -0.17255 0.00000
|
||
|
78 6PY 0.00000 -0.48817 0.07629 0.00000 -0.45969
|
||
|
79 6PZ 0.00000 0.23304 -0.10648 0.00000 -0.00698
|
||
|
80 7PX -1.20153 0.00000 0.00000 -2.56309 0.00000
|
||
|
81 7PY 0.00000 -2.06120 0.05107 0.00000 -3.53863
|
||
|
82 7PZ 0.00000 1.42243 -2.40210 0.00000 0.94372
|
||
|
83 8D 0 0.00000 0.00958 -0.00545 0.00000 0.00333
|
||
|
84 8D+1 0.00492 0.00000 0.00000 -0.00529 0.00000
|
||
|
85 8D-1 0.00000 -0.00832 0.01280 0.00000 -0.00831
|
||
|
86 8D+2 0.00000 0.01101 -0.00022 0.00000 0.02227
|
||
|
87 8D-2 -0.00325 0.00000 0.00000 0.01170 0.00000
|
||
|
88 9D 0 0.00000 0.33238 -0.04725 0.00000 0.12216
|
||
|
89 9D+1 -0.15347 0.00000 0.00000 -0.04907 0.00000
|
||
|
90 9D-1 0.00000 0.06834 -0.26495 0.00000 0.19881
|
||
|
91 9D+2 0.00000 0.36949 -0.05876 0.00000 0.00406
|
||
|
92 9D-2 -0.12924 0.00000 0.00000 -0.30526 0.00000
|
||
|
21 22 23 24 25
|
||
|
(A1)--V (A1)--V (A2)--V (B2)--V (A1)--V
|
||
|
Eigenvalues -- 0.39590 0.40929 0.41686 0.43346 0.53899
|
||
|
1 1 C 1S -0.08715 -0.01233 0.00000 0.00000 -0.04049
|
||
|
2 2S 0.28571 0.20291 0.00000 0.00000 0.03068
|
||
|
3 3S -0.03210 0.14007 0.00000 0.00000 -0.14402
|
||
|
4 4S 20.03188 3.52533 0.00000 0.00000 5.28987
|
||
|
5 5S 10.75507 -2.73403 0.00000 0.00000 0.37861
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 -0.11984 0.00000
|
||
|
8 6PZ 0.00033 -0.11459 0.00000 0.00000 0.11298
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 -1.25430 0.00000
|
||
|
11 7PZ -0.58978 -0.13589 0.00000 0.00000 -0.17111
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 -10.15339 0.00000
|
||
|
14 8PZ -3.16594 -2.02339 0.00000 0.00000 -4.49863
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 -1.50294 0.00000
|
||
|
17 9PZ -0.57334 -0.30859 0.00000 0.00000 0.05455
|
||
|
18 10D 0 -0.00054 0.01034 0.00000 0.00000 0.01377
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00738 0.00000
|
||
|
21 10D+2 -0.00960 0.01951 0.00000 0.00000 0.03406
|
||
|
22 10D-2 0.00000 0.00000 0.01332 0.00000 0.00000
|
||
|
23 11D 0 -0.47117 0.23911 0.00000 0.00000 -0.11823
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.28826 0.00000
|
||
|
26 11D+2 -1.05137 0.40929 0.00000 0.00000 -0.61899
|
||
|
27 11D-2 0.00000 0.00000 0.27565 0.00000 0.00000
|
||
|
28 12D 0 -1.45833 2.64663 0.00000 0.00000 0.36641
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 -1.19013 0.00000
|
||
|
31 12D+2 -2.37868 3.22105 0.00000 0.00000 -0.59338
|
||
|
32 12D-2 0.00000 0.00000 4.15248 0.00000 0.00000
|
||
|
33 13F 0 0.02271 0.00336 0.00000 0.00000 0.00577
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00466 0.00000
|
||
|
36 13F+2 0.03895 -0.00429 0.00000 0.00000 0.01799
|
||
|
37 13F-2 0.00000 0.00000 0.01693 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 0.03534 0.00000
|
||
|
40 14F 0 0.27152 -0.20790 0.00000 0.00000 0.40524
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.19771 0.00000
|
||
|
43 14F+2 0.32592 -0.21191 0.00000 0.00000 0.52430
|
||
|
44 14F-2 0.00000 0.00000 -0.21877 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 0.12081 0.00000
|
||
|
47 2 H 1S 0.01046 -0.05875 0.00000 0.00569 -0.06943
|
||
|
48 2S -2.34693 0.84529 0.00000 1.01339 -2.68538
|
||
|
49 3S -13.09259 0.29393 0.00000 15.35957 -1.34816
|
||
|
50 4S -1.78328 0.12469 0.00000 2.00639 -0.03028
|
||
|
51 5PX 0.00000 0.00000 0.02268 0.00000 0.00000
|
||
|
52 5PY -0.00571 -0.02318 0.00000 0.00834 0.02575
|
||
|
53 5PZ 0.00703 -0.00653 0.00000 -0.02179 -0.03583
|
||
|
54 6PX 0.00000 0.00000 -0.23553 0.00000 0.00000
|
||
|
55 6PY 0.71971 -0.08360 0.00000 -0.50128 0.30490
|
||
|
56 6PZ -0.37579 0.10081 0.00000 0.40846 0.09770
|
||
|
57 7PX 0.00000 0.00000 -3.92294 0.00000 0.00000
|
||
|
58 7PY 2.34129 3.46054 0.00000 -5.03269 0.54634
|
||
|
59 7PZ -2.08964 1.31633 0.00000 3.74219 1.25865
|
||
|
60 8D 0 0.01124 -0.00998 0.00000 -0.00695 0.00236
|
||
|
61 8D+1 0.00000 0.00000 0.00981 0.00000 0.00000
|
||
|
62 8D-1 0.02089 -0.00672 0.00000 -0.02072 0.01302
|
||
|
63 8D+2 0.02075 -0.01109 0.00000 -0.01888 0.00746
|
||
|
64 8D-2 0.00000 0.00000 -0.00376 0.00000 0.00000
|
||
|
65 9D 0 0.00358 0.13516 0.00000 0.00926 0.23653
|
||
|
66 9D+1 0.00000 0.00000 -0.14097 0.00000 0.00000
|
||
|
67 9D-1 0.17880 -0.00804 0.00000 -0.31879 -0.17553
|
||
|
68 9D+2 0.00839 0.27721 0.00000 -0.20932 -0.06765
|
||
|
69 9D-2 0.00000 0.00000 0.31287 0.00000 0.00000
|
||
|
70 3 H 1S 0.01046 -0.05875 0.00000 -0.00569 -0.06943
|
||
|
71 2S -2.34693 0.84529 0.00000 -1.01339 -2.68538
|
||
|
72 3S -13.09259 0.29393 0.00000 -15.35957 -1.34816
|
||
|
73 4S -1.78328 0.12469 0.00000 -2.00639 -0.03028
|
||
|
74 5PX 0.00000 0.00000 -0.02268 0.00000 0.00000
|
||
|
75 5PY 0.00571 0.02318 0.00000 0.00834 -0.02575
|
||
|
76 5PZ 0.00703 -0.00653 0.00000 0.02179 -0.03583
|
||
|
77 6PX 0.00000 0.00000 0.23553 0.00000 0.00000
|
||
|
78 6PY -0.71971 0.08360 0.00000 -0.50128 -0.30490
|
||
|
79 6PZ -0.37579 0.10081 0.00000 -0.40846 0.09770
|
||
|
80 7PX 0.00000 0.00000 3.92294 0.00000 0.00000
|
||
|
81 7PY -2.34129 -3.46054 0.00000 -5.03269 -0.54634
|
||
|
82 7PZ -2.08964 1.31633 0.00000 -3.74219 1.25865
|
||
|
83 8D 0 0.01124 -0.00998 0.00000 0.00695 0.00236
|
||
|
84 8D+1 0.00000 0.00000 -0.00981 0.00000 0.00000
|
||
|
85 8D-1 -0.02089 0.00672 0.00000 -0.02072 -0.01302
|
||
|
86 8D+2 0.02075 -0.01109 0.00000 0.01888 0.00746
|
||
|
87 8D-2 0.00000 0.00000 -0.00376 0.00000 0.00000
|
||
|
88 9D 0 0.00358 0.13516 0.00000 -0.00926 0.23653
|
||
|
89 9D+1 0.00000 0.00000 0.14097 0.00000 0.00000
|
||
|
90 9D-1 -0.17880 0.00804 0.00000 -0.31879 0.17553
|
||
|
91 9D+2 0.00839 0.27721 0.00000 0.20932 -0.06765
|
||
|
92 9D-2 0.00000 0.00000 0.31287 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
(B1)--V (B2)--V (A1)--V (B2)--V (A2)--V
|
||
|
Eigenvalues -- 0.57878 0.69686 0.73635 0.79577 0.84550
|
||
|
1 1 C 1S 0.00000 0.00000 -0.02375 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.07823 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.07181 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -5.24823 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 -1.46384 0.00000 0.00000
|
||
|
6 6PX -0.23543 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.05667 0.00000 0.25625 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.22667 0.00000 0.00000
|
||
|
9 7PX -0.35564 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.05954 0.00000 0.57869 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -0.26616 0.00000 0.00000
|
||
|
12 8PX 4.58256 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 11.24764 0.00000 -17.44064 0.00000
|
||
|
14 8PZ 0.00000 0.00000 5.88749 0.00000 0.00000
|
||
|
15 9PX -0.07040 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 1.50745 0.00000 -2.92405 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.67866 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.01520 0.00000 0.00000
|
||
|
19 10D+1 0.00635 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.02796 0.00000 -0.01551 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.01273 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.04991
|
||
|
23 11D 0 0.00000 0.00000 -0.18726 0.00000 0.00000
|
||
|
24 11D+1 -0.25987 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.32355 0.00000 0.10877 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.39884 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 1.56872
|
||
|
28 12D 0 0.00000 0.00000 -2.24082 0.00000 0.00000
|
||
|
29 12D+1 -0.59432 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 -2.56440 0.00000 1.71919 0.00000
|
||
|
31 12D+2 0.00000 0.00000 -1.91932 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.34778
|
||
|
33 13F 0 0.00000 0.00000 -0.00495 0.00000 0.00000
|
||
|
34 13F+1 0.00651 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 -0.02000 0.00000 0.01342 0.00000
|
||
|
36 13F+2 0.00000 0.00000 -0.01786 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 -0.01531
|
||
|
38 13F+3 -0.00921 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00662 0.00000 -0.00469 0.00000
|
||
|
40 14F 0 0.00000 0.00000 -0.13633 0.00000 0.00000
|
||
|
41 14F+1 -0.11100 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 -0.33526 0.00000 0.60149 0.00000
|
||
|
43 14F+2 0.00000 0.00000 -0.19282 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 -0.38173
|
||
|
45 14F+3 -0.44958 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 -0.51963 0.00000 0.68752 0.00000
|
||
|
47 2 H 1S 0.00000 -0.04552 -0.07460 -0.05443 0.00000
|
||
|
48 2S 0.00000 -2.09598 -0.01650 1.32942 0.00000
|
||
|
49 3S 0.00000 -10.70943 2.84874 19.09212 0.00000
|
||
|
50 4S 0.00000 -1.33927 0.30682 2.35610 0.00000
|
||
|
51 5PX 0.04568 0.00000 0.00000 0.00000 0.01101
|
||
|
52 5PY 0.00000 0.03675 0.02382 -0.02810 0.00000
|
||
|
53 5PZ 0.00000 0.00714 0.02464 -0.03536 0.00000
|
||
|
54 6PX -0.60121 0.00000 0.00000 0.00000 -0.28771
|
||
|
55 6PY 0.00000 -0.33467 -0.51694 0.02526 0.00000
|
||
|
56 6PZ 0.00000 -0.20933 -0.14999 0.70187 0.00000
|
||
|
57 7PX -1.81137 0.00000 0.00000 0.00000 -1.43398
|
||
|
58 7PY 0.00000 1.56820 -2.41244 -2.94453 0.00000
|
||
|
59 7PZ 0.00000 -0.72507 -2.39314 2.42811 0.00000
|
||
|
60 8D 0 0.00000 -0.00336 -0.00088 0.00120 0.00000
|
||
|
61 8D+1 -0.00043 0.00000 0.00000 0.00000 -0.00504
|
||
|
62 8D-1 0.00000 0.00663 -0.01286 -0.01323 0.00000
|
||
|
63 8D+2 0.00000 -0.00586 -0.01302 -0.01147 0.00000
|
||
|
64 8D-2 0.00690 0.00000 0.00000 0.00000 0.01287
|
||
|
65 9D 0 0.00000 -0.48668 -0.24138 0.61947 0.00000
|
||
|
66 9D+1 -0.35023 0.00000 0.00000 0.00000 -0.37048
|
||
|
67 9D-1 0.00000 0.02835 0.37420 0.04602 0.00000
|
||
|
68 9D+2 0.00000 -0.22500 -0.04330 0.66438 0.00000
|
||
|
69 9D-2 0.36579 0.00000 0.00000 0.00000 1.00816
|
||
|
70 3 H 1S 0.00000 0.04552 -0.07460 0.05443 0.00000
|
||
|
71 2S 0.00000 2.09598 -0.01650 -1.32942 0.00000
|
||
|
72 3S 0.00000 10.70943 2.84874 -19.09212 0.00000
|
||
|
73 4S 0.00000 1.33927 0.30682 -2.35610 0.00000
|
||
|
74 5PX 0.04568 0.00000 0.00000 0.00000 -0.01101
|
||
|
75 5PY 0.00000 0.03675 -0.02382 -0.02810 0.00000
|
||
|
76 5PZ 0.00000 -0.00714 0.02464 0.03536 0.00000
|
||
|
77 6PX -0.60121 0.00000 0.00000 0.00000 0.28771
|
||
|
78 6PY 0.00000 -0.33467 0.51694 0.02526 0.00000
|
||
|
79 6PZ 0.00000 0.20933 -0.14999 -0.70187 0.00000
|
||
|
80 7PX -1.81137 0.00000 0.00000 0.00000 1.43398
|
||
|
81 7PY 0.00000 1.56820 2.41244 -2.94453 0.00000
|
||
|
82 7PZ 0.00000 0.72507 -2.39314 -2.42811 0.00000
|
||
|
83 8D 0 0.00000 0.00336 -0.00088 -0.00120 0.00000
|
||
|
84 8D+1 -0.00043 0.00000 0.00000 0.00000 0.00504
|
||
|
85 8D-1 0.00000 0.00663 0.01286 -0.01323 0.00000
|
||
|
86 8D+2 0.00000 0.00586 -0.01302 0.01147 0.00000
|
||
|
87 8D-2 -0.00690 0.00000 0.00000 0.00000 0.01287
|
||
|
88 9D 0 0.00000 0.48668 -0.24138 -0.61947 0.00000
|
||
|
89 9D+1 -0.35023 0.00000 0.00000 0.00000 0.37048
|
||
|
90 9D-1 0.00000 0.02835 -0.37420 0.04602 0.00000
|
||
|
91 9D+2 0.00000 0.22500 -0.04330 -0.66438 0.00000
|
||
|
92 9D-2 -0.36579 0.00000 0.00000 0.00000 1.00816
|
||
|
31 32 33 34 35
|
||
|
(B1)--V (A1)--V (B2)--V (A1)--V (B1)--V
|
||
|
Eigenvalues -- 0.87814 0.88323 0.91653 0.94253 0.95708
|
||
|
1 1 C 1S 0.00000 0.02203 0.00000 0.12365 0.00000
|
||
|
2 2S 0.00000 -0.08769 0.00000 -0.23109 0.00000
|
||
|
3 3S 0.00000 -0.05728 0.00000 -0.26218 0.00000
|
||
|
4 4S 0.00000 4.99711 0.00000 28.35743 0.00000
|
||
|
5 5S 0.00000 0.74664 0.00000 5.97652 0.00000
|
||
|
6 6PX 0.01755 0.00000 0.00000 0.00000 -0.07030
|
||
|
7 6PY 0.00000 0.00000 0.18200 0.00000 0.00000
|
||
|
8 6PZ 0.00000 -0.00977 0.00000 0.04089 0.00000
|
||
|
9 7PX 0.45631 0.00000 0.00000 0.00000 0.80189
|
||
|
10 7PY 0.00000 0.00000 -1.84947 0.00000 0.00000
|
||
|
11 7PZ 0.00000 -0.49324 0.00000 -0.68928 0.00000
|
||
|
12 8PX -0.18106 0.00000 0.00000 0.00000 3.27302
|
||
|
13 8PY 0.00000 0.00000 -12.08752 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00245 0.00000 -2.79663 0.00000
|
||
|
15 9PX -0.01172 0.00000 0.00000 0.00000 0.56619
|
||
|
16 9PY 0.00000 0.00000 -0.81788 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.05912 0.00000 -0.06428 0.00000
|
||
|
18 10D 0 0.00000 0.01770 0.00000 0.02619 0.00000
|
||
|
19 10D+1 -0.01734 0.00000 0.00000 0.00000 0.03078
|
||
|
20 10D-1 0.00000 0.00000 -0.00663 0.00000 0.00000
|
||
|
21 10D+2 0.00000 -0.01097 0.00000 -0.00822 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.09082 0.00000 -1.56829 0.00000
|
||
|
24 11D+1 -0.31972 0.00000 0.00000 0.00000 -0.62950
|
||
|
25 11D-1 0.00000 0.00000 2.52359 0.00000 0.00000
|
||
|
26 11D+2 0.00000 -0.39617 0.00000 -2.35600 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 -1.15668 0.00000 -1.07464 0.00000
|
||
|
29 12D+1 0.93958 0.00000 0.00000 0.00000 -0.73460
|
||
|
30 12D-1 0.00000 0.00000 2.41667 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.01335 0.00000 -1.65874 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00213 0.00000 0.06126 0.00000
|
||
|
34 13F+1 0.00001 0.00000 0.00000 0.00000 0.01653
|
||
|
35 13F-1 0.00000 0.00000 -0.00134 0.00000 0.00000
|
||
|
36 13F+2 0.00000 -0.00949 0.00000 0.08132 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.01889 0.00000 0.00000 0.00000 0.01489
|
||
|
39 13F-3 0.00000 0.00000 0.08345 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.26842 0.00000 0.43098 0.00000
|
||
|
41 14F+1 -0.12605 0.00000 0.00000 0.00000 -0.10017
|
||
|
42 14F-1 0.00000 0.00000 -0.84962 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.32940 0.00000 0.52231 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 -0.44438 0.00000 0.00000 0.00000 -0.43795
|
||
|
46 14F-3 0.00000 0.00000 0.03893 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00971 -0.03445 0.05736 0.00000
|
||
|
48 2S 0.00000 -0.88311 3.60247 -4.65137 0.00000
|
||
|
49 3S 0.00000 -2.14593 16.46964 -13.28857 0.00000
|
||
|
50 4S 0.00000 -0.10364 0.82976 -0.88043 0.00000
|
||
|
51 5PX 0.00252 0.00000 0.00000 0.00000 0.00912
|
||
|
52 5PY 0.00000 0.00482 -0.00217 0.01334 0.00000
|
||
|
53 5PZ 0.00000 0.00846 0.04084 0.00826 0.00000
|
||
|
54 6PX -0.11031 0.00000 0.00000 0.00000 -0.12321
|
||
|
55 6PY 0.00000 0.19058 -1.77636 1.52401 0.00000
|
||
|
56 6PZ 0.00000 -0.21240 -0.13017 -0.89787 0.00000
|
||
|
57 7PX 0.07191 0.00000 0.00000 0.00000 -2.06778
|
||
|
58 7PY 0.00000 0.45317 -5.05505 2.89311 0.00000
|
||
|
59 7PZ 0.00000 -0.67387 -0.18818 -2.75166 0.00000
|
||
|
60 8D 0 0.00000 -0.02923 -0.03410 0.01890 0.00000
|
||
|
61 8D+1 0.03388 0.00000 0.00000 0.00000 -0.01432
|
||
|
62 8D-1 0.00000 -0.00868 -0.04145 0.03669 0.00000
|
||
|
63 8D+2 0.00000 0.02631 -0.05923 0.04044 0.00000
|
||
|
64 8D-2 0.01963 0.00000 0.00000 0.00000 -0.01937
|
||
|
65 9D 0 0.00000 0.70724 -0.76212 -0.25806 0.00000
|
||
|
66 9D+1 -0.88332 0.00000 0.00000 0.00000 -0.04759
|
||
|
67 9D-1 0.00000 0.28533 0.66815 0.95175 0.00000
|
||
|
68 9D+2 0.00000 -0.36319 -0.85408 -0.08563 0.00000
|
||
|
69 9D-2 -0.10324 0.00000 0.00000 0.00000 1.06843
|
||
|
70 3 H 1S 0.00000 0.00971 0.03445 0.05736 0.00000
|
||
|
71 2S 0.00000 -0.88311 -3.60247 -4.65137 0.00000
|
||
|
72 3S 0.00000 -2.14593 -16.46964 -13.28857 0.00000
|
||
|
73 4S 0.00000 -0.10364 -0.82976 -0.88043 0.00000
|
||
|
74 5PX 0.00252 0.00000 0.00000 0.00000 0.00912
|
||
|
75 5PY 0.00000 -0.00482 -0.00217 -0.01334 0.00000
|
||
|
76 5PZ 0.00000 0.00846 -0.04084 0.00826 0.00000
|
||
|
77 6PX -0.11031 0.00000 0.00000 0.00000 -0.12321
|
||
|
78 6PY 0.00000 -0.19058 -1.77636 -1.52401 0.00000
|
||
|
79 6PZ 0.00000 -0.21240 0.13017 -0.89787 0.00000
|
||
|
80 7PX 0.07191 0.00000 0.00000 0.00000 -2.06778
|
||
|
81 7PY 0.00000 -0.45317 -5.05505 -2.89311 0.00000
|
||
|
82 7PZ 0.00000 -0.67387 0.18818 -2.75166 0.00000
|
||
|
83 8D 0 0.00000 -0.02923 0.03410 0.01890 0.00000
|
||
|
84 8D+1 0.03388 0.00000 0.00000 0.00000 -0.01432
|
||
|
85 8D-1 0.00000 0.00868 -0.04145 -0.03669 0.00000
|
||
|
86 8D+2 0.00000 0.02631 0.05923 0.04044 0.00000
|
||
|
87 8D-2 -0.01963 0.00000 0.00000 0.00000 0.01937
|
||
|
88 9D 0 0.00000 0.70724 0.76212 -0.25806 0.00000
|
||
|
89 9D+1 -0.88332 0.00000 0.00000 0.00000 -0.04759
|
||
|
90 9D-1 0.00000 -0.28533 0.66815 -0.95175 0.00000
|
||
|
91 9D+2 0.00000 -0.36319 0.85408 -0.08563 0.00000
|
||
|
92 9D-2 0.10324 0.00000 0.00000 0.00000 -1.06843
|
||
|
36 37 38 39 40
|
||
|
(A1)--V (B2)--V (A2)--V (B2)--V (A1)--V
|
||
|
Eigenvalues -- 0.97821 0.99158 1.01713 1.02955 1.07117
|
||
|
1 1 C 1S 0.07564 0.00000 0.00000 0.00000 -0.04156
|
||
|
2 2S -0.29511 0.00000 0.00000 0.00000 -0.32873
|
||
|
3 3S -0.17391 0.00000 0.00000 0.00000 -0.41089
|
||
|
4 4S 15.16323 0.00000 0.00000 0.00000 7.71283
|
||
|
5 5S 5.26375 0.00000 0.00000 0.00000 2.74376
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.02770 0.00000 0.22209 0.00000
|
||
|
8 6PZ 0.06247 0.00000 0.00000 0.00000 -0.02387
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.02268 0.00000 -2.33572 0.00000
|
||
|
11 7PZ -1.41550 0.00000 0.00000 0.00000 -0.57003
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 -1.84836 0.00000 -3.59608 0.00000
|
||
|
14 8PZ -3.57271 0.00000 0.00000 0.00000 -1.50791
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 -1.25077 0.00000 -0.32697 0.00000
|
||
|
17 9PZ -0.60838 0.00000 0.00000 0.00000 -0.23447
|
||
|
18 10D 0 -0.03725 0.00000 0.00000 0.00000 0.02195
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.02346 0.00000 0.11189 0.00000
|
||
|
21 10D+2 -0.03715 0.00000 0.00000 0.00000 0.00503
|
||
|
22 10D-2 0.00000 0.00000 -0.00471 0.00000 0.00000
|
||
|
23 11D 0 0.20790 0.00000 0.00000 0.00000 -1.08328
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.26209 0.00000 0.23794 0.00000
|
||
|
26 11D+2 -0.68387 0.00000 0.00000 0.00000 -1.12529
|
||
|
27 11D-2 0.00000 0.00000 -0.04659 0.00000 0.00000
|
||
|
28 12D 0 -0.63611 0.00000 0.00000 0.00000 -0.76025
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 2.27579 0.00000 -1.01042 0.00000
|
||
|
31 12D+2 -1.88252 0.00000 0.00000 0.00000 -1.85381
|
||
|
32 12D-2 0.00000 0.00000 1.74710 0.00000 0.00000
|
||
|
33 13F 0 0.02665 0.00000 0.00000 0.00000 0.07248
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 -0.01405 0.00000 0.02472 0.00000
|
||
|
36 13F+2 0.04190 0.00000 0.00000 0.00000 0.00364
|
||
|
37 13F-2 0.00000 0.00000 0.00120 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 -0.00215 0.00000 0.07440 0.00000
|
||
|
40 14F 0 0.24705 0.00000 0.00000 0.00000 0.17739
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 -0.14089 0.00000 0.44765 0.00000
|
||
|
43 14F+2 0.45147 0.00000 0.00000 0.00000 0.96117
|
||
|
44 14F-2 0.00000 0.00000 0.21070 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 -0.14830 0.00000 0.06392 0.00000
|
||
|
47 2 H 1S 0.05493 0.01011 0.00000 -0.09668 -0.02398
|
||
|
48 2S -2.32201 0.63106 0.00000 1.44361 -3.21593
|
||
|
49 3S -8.39192 2.01283 0.00000 6.75169 -3.66668
|
||
|
50 4S -0.74514 0.96793 0.00000 0.75194 -0.26331
|
||
|
51 5PX 0.00000 0.00000 -0.00505 0.00000 0.00000
|
||
|
52 5PY 0.00093 0.00715 0.00000 0.00273 0.02226
|
||
|
53 5PZ 0.00380 0.01436 0.00000 -0.01249 -0.00446
|
||
|
54 6PX 0.00000 0.00000 0.13542 0.00000 0.00000
|
||
|
55 6PY 0.92974 -0.31169 0.00000 -1.02633 0.86974
|
||
|
56 6PZ -0.43038 -0.25228 0.00000 0.84924 -0.52495
|
||
|
57 7PX 0.00000 0.00000 -1.41174 0.00000 0.00000
|
||
|
58 7PY 1.42117 0.26077 0.00000 -2.80813 -0.85387
|
||
|
59 7PZ -0.23295 -1.25800 0.00000 2.35829 -0.29426
|
||
|
60 8D 0 0.02737 0.02629 0.00000 0.00061 0.01936
|
||
|
61 8D+1 0.00000 0.00000 0.04947 0.00000 0.00000
|
||
|
62 8D-1 0.04091 0.02212 0.00000 -0.04503 0.04591
|
||
|
63 8D+2 0.02809 -0.03757 0.00000 -0.03943 0.04980
|
||
|
64 8D-2 0.00000 0.00000 0.01726 0.00000 0.00000
|
||
|
65 9D 0 0.28130 -0.82638 0.00000 -0.13401 -0.35595
|
||
|
66 9D+1 0.00000 0.00000 -0.96169 0.00000 0.00000
|
||
|
67 9D-1 -0.46201 -0.15684 0.00000 -1.39332 -0.17912
|
||
|
68 9D+2 0.62149 0.52293 0.00000 -0.81601 -0.80480
|
||
|
69 9D-2 0.00000 0.00000 -0.47230 0.00000 0.00000
|
||
|
70 3 H 1S 0.05493 -0.01011 0.00000 0.09668 -0.02398
|
||
|
71 2S -2.32201 -0.63106 0.00000 -1.44361 -3.21593
|
||
|
72 3S -8.39192 -2.01283 0.00000 -6.75169 -3.66668
|
||
|
73 4S -0.74514 -0.96793 0.00000 -0.75194 -0.26331
|
||
|
74 5PX 0.00000 0.00000 0.00505 0.00000 0.00000
|
||
|
75 5PY -0.00093 0.00715 0.00000 0.00273 -0.02226
|
||
|
76 5PZ 0.00380 -0.01436 0.00000 0.01249 -0.00446
|
||
|
77 6PX 0.00000 0.00000 -0.13542 0.00000 0.00000
|
||
|
78 6PY -0.92974 -0.31169 0.00000 -1.02633 -0.86974
|
||
|
79 6PZ -0.43038 0.25228 0.00000 -0.84924 -0.52495
|
||
|
80 7PX 0.00000 0.00000 1.41174 0.00000 0.00000
|
||
|
81 7PY -1.42117 0.26077 0.00000 -2.80813 0.85387
|
||
|
82 7PZ -0.23295 1.25800 0.00000 -2.35829 -0.29426
|
||
|
83 8D 0 0.02737 -0.02629 0.00000 -0.00061 0.01936
|
||
|
84 8D+1 0.00000 0.00000 -0.04947 0.00000 0.00000
|
||
|
85 8D-1 -0.04091 0.02212 0.00000 -0.04503 -0.04591
|
||
|
86 8D+2 0.02809 0.03757 0.00000 0.03943 0.04980
|
||
|
87 8D-2 0.00000 0.00000 0.01726 0.00000 0.00000
|
||
|
88 9D 0 0.28130 0.82638 0.00000 0.13401 -0.35595
|
||
|
89 9D+1 0.00000 0.00000 0.96169 0.00000 0.00000
|
||
|
90 9D-1 0.46201 -0.15684 0.00000 -1.39332 0.17912
|
||
|
91 9D+2 0.62149 -0.52293 0.00000 0.81601 -0.80480
|
||
|
92 9D-2 0.00000 0.00000 -0.47230 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
(B1)--V (A2)--V (A1)--V (B1)--V (A1)--V
|
||
|
Eigenvalues -- 1.07332 1.09359 1.09845 1.25248 1.25617
|
||
|
1 1 C 1S 0.00000 0.00000 -0.01420 0.00000 -0.00717
|
||
|
2 2S 0.00000 0.00000 -0.19048 0.00000 -0.21471
|
||
|
3 3S 0.00000 0.00000 -0.28547 0.00000 -0.21035
|
||
|
4 4S 0.00000 0.00000 7.27119 0.00000 5.54238
|
||
|
5 5S 0.00000 0.00000 2.64845 0.00000 0.89827
|
||
|
6 6PX -0.00457 0.00000 0.00000 -0.06849 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.04643 0.00000 -0.04867
|
||
|
9 7PX 0.44548 0.00000 0.00000 -0.79614 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -0.17777 0.00000 -0.95875
|
||
|
12 8PX 1.50891 0.00000 0.00000 -0.74622 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.94473 0.00000 -2.13734
|
||
|
15 9PX 0.20724 0.00000 0.00000 -0.02131 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.15464 0.00000 -0.17527
|
||
|
18 10D 0 0.00000 0.00000 0.01875 0.00000 -0.00981
|
||
|
19 10D+1 -0.00278 0.00000 0.00000 0.00956 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.01884 0.00000 -0.05902
|
||
|
22 10D-2 0.00000 0.06389 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.21789 0.00000 -0.79445
|
||
|
24 11D+1 0.63617 0.00000 0.00000 -0.65000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 -1.47773 0.00000 -0.09347
|
||
|
27 11D-2 0.00000 -0.55277 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 -1.93781 0.00000 0.16095
|
||
|
29 12D+1 -0.61544 0.00000 0.00000 -0.13291 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 -1.98438 0.00000 0.19967
|
||
|
32 12D-2 0.00000 -2.27629 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 -0.03377 0.00000 -0.01450
|
||
|
34 13F+1 -0.08882 0.00000 0.00000 -0.08053 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.09247 0.00000 0.13009
|
||
|
37 13F-2 0.00000 -0.01055 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.03443 0.00000 0.00000 0.05331 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.80701 0.00000 0.62727
|
||
|
41 14F+1 0.66143 0.00000 0.00000 0.81095 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 -0.03370 0.00000 -0.56055
|
||
|
44 14F-2 0.00000 0.67933 0.00000 0.00000 0.00000
|
||
|
45 14F+3 -0.47370 0.00000 0.00000 -0.36749 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 -0.02750 0.00000 -0.00262
|
||
|
48 2S 0.00000 0.00000 -2.57881 0.00000 -1.14165
|
||
|
49 3S 0.00000 0.00000 -3.68246 0.00000 -2.33201
|
||
|
50 4S 0.00000 0.00000 -0.26421 0.00000 -0.11778
|
||
|
51 5PX 0.01839 -0.05114 0.00000 -0.00910 0.00000
|
||
|
52 5PY 0.00000 0.00000 0.02602 0.00000 0.01524
|
||
|
53 5PZ 0.00000 0.00000 0.01260 0.00000 -0.01476
|
||
|
54 6PX -0.28513 0.95436 0.00000 0.12077 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.61300 0.00000 0.57760
|
||
|
56 6PZ 0.00000 0.00000 -0.68140 0.00000 -0.11654
|
||
|
57 7PX -0.86057 2.49866 0.00000 0.41221 0.00000
|
||
|
58 7PY 0.00000 0.00000 -1.10222 0.00000 0.75428
|
||
|
59 7PZ 0.00000 0.00000 -1.71320 0.00000 0.46228
|
||
|
60 8D 0 0.00000 0.00000 0.03095 0.00000 -0.00255
|
||
|
61 8D+1 0.01095 -0.00475 0.00000 -0.02405 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.02747 0.00000 0.04438
|
||
|
63 8D+2 0.00000 0.00000 0.03267 0.00000 0.05378
|
||
|
64 8D-2 -0.00845 0.00825 0.00000 0.01217 0.00000
|
||
|
65 9D 0 0.00000 0.00000 -0.60118 0.00000 0.74927
|
||
|
66 9D+1 -0.25527 0.36721 0.00000 0.87060 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.22565 0.00000 -0.40124
|
||
|
68 9D+2 0.00000 0.00000 -0.60921 0.00000 -0.46488
|
||
|
69 9D-2 0.36517 -1.28506 0.00000 -0.44202 0.00000
|
||
|
70 3 H 1S 0.00000 0.00000 -0.02750 0.00000 -0.00262
|
||
|
71 2S 0.00000 0.00000 -2.57881 0.00000 -1.14165
|
||
|
72 3S 0.00000 0.00000 -3.68246 0.00000 -2.33201
|
||
|
73 4S 0.00000 0.00000 -0.26421 0.00000 -0.11778
|
||
|
74 5PX 0.01839 0.05114 0.00000 -0.00910 0.00000
|
||
|
75 5PY 0.00000 0.00000 -0.02602 0.00000 -0.01524
|
||
|
76 5PZ 0.00000 0.00000 0.01260 0.00000 -0.01476
|
||
|
77 6PX -0.28513 -0.95436 0.00000 0.12077 0.00000
|
||
|
78 6PY 0.00000 0.00000 -0.61300 0.00000 -0.57760
|
||
|
79 6PZ 0.00000 0.00000 -0.68140 0.00000 -0.11654
|
||
|
80 7PX -0.86057 -2.49866 0.00000 0.41221 0.00000
|
||
|
81 7PY 0.00000 0.00000 1.10222 0.00000 -0.75428
|
||
|
82 7PZ 0.00000 0.00000 -1.71320 0.00000 0.46228
|
||
|
83 8D 0 0.00000 0.00000 0.03095 0.00000 -0.00255
|
||
|
84 8D+1 0.01095 0.00475 0.00000 -0.02405 0.00000
|
||
|
85 8D-1 0.00000 0.00000 -0.02747 0.00000 -0.04438
|
||
|
86 8D+2 0.00000 0.00000 0.03267 0.00000 0.05378
|
||
|
87 8D-2 0.00845 0.00825 0.00000 -0.01217 0.00000
|
||
|
88 9D 0 0.00000 0.00000 -0.60118 0.00000 0.74927
|
||
|
89 9D+1 -0.25527 -0.36721 0.00000 0.87060 0.00000
|
||
|
90 9D-1 0.00000 0.00000 -0.22565 0.00000 0.40124
|
||
|
91 9D+2 0.00000 0.00000 -0.60921 0.00000 -0.46488
|
||
|
92 9D-2 -0.36517 -1.28506 0.00000 0.44202 0.00000
|
||
|
46 47 48 49 50
|
||
|
(B2)--V (A2)--V (B2)--V (A1)--V (A1)--V
|
||
|
Eigenvalues -- 1.36740 1.38624 1.44122 1.44704 1.53811
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.00752 -0.02170
|
||
|
2 2S 0.00000 0.00000 0.00000 0.04238 -0.21906
|
||
|
3 3S 0.00000 0.00000 0.00000 -0.15119 -0.52697
|
||
|
4 4S 0.00000 0.00000 0.00000 8.55586 17.36344
|
||
|
5 5S 0.00000 0.00000 0.00000 0.73040 3.00228
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.06064 0.00000 0.10875 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 -0.16163 -0.20349
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY -0.61271 0.00000 -0.19782 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 -0.97949 -1.88091
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 3.29630 0.00000 7.91595 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 -2.94351 -6.31438
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.32815 0.00000 1.22185 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.15587 -0.36890
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.01178 -0.04591
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 -0.00482 0.00000 -0.02568 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.03627 -0.05652
|
||
|
22 10D-2 0.00000 -0.01872 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 -0.71799 -0.13076
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.02266 0.00000 0.21381 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 -1.41950 -3.22616
|
||
|
27 11D-2 0.00000 0.29510 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 -0.51361 0.54013
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 -0.18265 0.00000 -1.22445 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 -0.83136 -0.89201
|
||
|
32 12D-2 0.00000 -0.13130 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 -0.07665 0.15650
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.06736 0.00000 -0.08932 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 -0.03942 0.16350
|
||
|
37 13F-2 0.00000 -0.14314 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 -0.12115 0.00000 -0.02002 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 1.78981 -0.27389
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 -1.32084 0.00000 0.57531 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 1.73843 0.62793
|
||
|
44 14F-2 0.00000 1.73865 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 1.20901 0.00000 0.00527 0.00000 0.00000
|
||
|
47 2 H 1S -0.04088 0.00000 -0.02280 0.11127 0.02970
|
||
|
48 2S 0.33038 0.00000 -0.79149 -4.22901 -5.64967
|
||
|
49 3S -2.98336 0.00000 -6.81512 -2.32713 -6.70803
|
||
|
50 4S -0.18715 0.00000 -0.94838 -0.08258 -0.37848
|
||
|
51 5PX 0.00000 -0.01623 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.02771 0.00000 0.02490 0.01413 0.04751
|
||
|
53 5PZ 0.02152 0.00000 0.01588 -0.04657 -0.05288
|
||
|
54 6PX 0.00000 0.30103 0.00000 0.00000 0.00000
|
||
|
55 6PY -0.54471 0.00000 -0.59731 0.39739 1.63550
|
||
|
56 6PZ -0.55042 0.00000 -0.42687 0.59332 -0.04604
|
||
|
57 7PX 0.00000 -0.18684 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.25042 0.00000 0.37585 0.38186 1.40114
|
||
|
59 7PZ -0.39323 0.00000 -1.02256 -0.00282 0.84633
|
||
|
60 8D 0 -0.01541 0.00000 0.00508 -0.01213 0.04755
|
||
|
61 8D+1 0.00000 0.01106 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.01563 0.00000 -0.01157 -0.01701 0.08196
|
||
|
63 8D+2 0.01190 0.00000 0.01761 -0.02810 0.07720
|
||
|
64 8D-2 0.00000 -0.01249 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.47580 0.00000 -0.90654 0.64141 -0.38364
|
||
|
66 9D+1 0.00000 -0.97262 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.02667 0.00000 0.57695 0.25523 -1.07688
|
||
|
68 9D+2 -1.02820 0.00000 -1.02009 -0.20488 -0.04522
|
||
|
69 9D-2 0.00000 0.28102 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S 0.04088 0.00000 0.02280 0.11127 0.02970
|
||
|
71 2S -0.33038 0.00000 0.79149 -4.22901 -5.64967
|
||
|
72 3S 2.98336 0.00000 6.81512 -2.32713 -6.70803
|
||
|
73 4S 0.18715 0.00000 0.94838 -0.08258 -0.37848
|
||
|
74 5PX 0.00000 0.01623 0.00000 0.00000 0.00000
|
||
|
75 5PY 0.02771 0.00000 0.02490 -0.01413 -0.04751
|
||
|
76 5PZ -0.02152 0.00000 -0.01588 -0.04657 -0.05288
|
||
|
77 6PX 0.00000 -0.30103 0.00000 0.00000 0.00000
|
||
|
78 6PY -0.54471 0.00000 -0.59731 -0.39739 -1.63550
|
||
|
79 6PZ 0.55042 0.00000 0.42687 0.59332 -0.04604
|
||
|
80 7PX 0.00000 0.18684 0.00000 0.00000 0.00000
|
||
|
81 7PY 0.25042 0.00000 0.37585 -0.38186 -1.40114
|
||
|
82 7PZ 0.39323 0.00000 1.02256 -0.00282 0.84633
|
||
|
83 8D 0 0.01541 0.00000 -0.00508 -0.01213 0.04755
|
||
|
84 8D+1 0.00000 -0.01106 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.01563 0.00000 -0.01157 0.01701 -0.08196
|
||
|
86 8D+2 -0.01190 0.00000 -0.01761 -0.02810 0.07720
|
||
|
87 8D-2 0.00000 -0.01249 0.00000 0.00000 0.00000
|
||
|
88 9D 0 -0.47580 0.00000 0.90654 0.64141 -0.38364
|
||
|
89 9D+1 0.00000 0.97262 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.02667 0.00000 0.57695 -0.25523 1.07688
|
||
|
91 9D+2 1.02820 0.00000 1.02009 -0.20488 -0.04522
|
||
|
92 9D-2 0.00000 0.28102 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
(B1)--V (B2)--V (B1)--V (A1)--V (B2)--V
|
||
|
Eigenvalues -- 1.54945 1.63019 1.63579 1.92372 1.92458
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 -0.01514 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.36227 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 -0.57283 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 12.24288 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 1.47260 0.00000
|
||
|
6 6PX 0.00578 0.00000 0.39680 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.17361 0.00000 0.00000 -0.28051
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.23677 0.00000
|
||
|
9 7PX 0.40654 0.00000 1.44064 0.00000 0.00000
|
||
|
10 7PY 0.00000 2.72524 0.00000 0.00000 -6.26028
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.17290 0.00000
|
||
|
12 8PX 0.72832 0.00000 4.26784 0.00000 0.00000
|
||
|
13 8PY 0.00000 23.03933 0.00000 0.00000 -3.37870
|
||
|
14 8PZ 0.00000 0.00000 0.00000 1.34700 0.00000
|
||
|
15 9PX 0.18721 0.00000 0.03292 0.00000 0.00000
|
||
|
16 9PY 0.00000 1.87266 0.00000 0.00000 -0.37642
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.28152 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00545 0.00000
|
||
|
19 10D+1 0.01766 0.00000 0.03527 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.02351 0.00000 0.00000 0.02428
|
||
|
21 10D+2 0.00000 0.00000 0.00000 -0.08725 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 -2.83472 0.00000
|
||
|
24 11D+1 -0.96776 0.00000 -1.21848 0.00000 0.00000
|
||
|
25 11D-1 0.00000 -2.74361 0.00000 0.00000 0.82225
|
||
|
26 11D+2 0.00000 0.00000 0.00000 -3.68430 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 -1.85404 0.00000
|
||
|
29 12D+1 -0.55902 0.00000 -0.50534 0.00000 0.00000
|
||
|
30 12D-1 0.00000 -3.11631 0.00000 0.00000 -0.95821
|
||
|
31 12D+2 0.00000 0.00000 0.00000 -2.24554 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.12050 0.00000
|
||
|
34 13F+1 -0.08027 0.00000 0.00316 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.01818 0.00000 0.00000 0.03771
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.17612 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 -0.10441 0.00000 -0.01673 0.00000 0.00000
|
||
|
39 13F-3 0.00000 -0.01029 0.00000 0.00000 0.10668
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.45512 0.00000
|
||
|
41 14F+1 1.18259 0.00000 -0.19928 0.00000 0.00000
|
||
|
42 14F-1 0.00000 -1.20761 0.00000 0.00000 0.41469
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.26137 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 1.75801 0.00000 -1.61677 0.00000 0.00000
|
||
|
46 14F-3 0.00000 -2.27641 0.00000 0.00000 0.13849
|
||
|
47 2 H 1S 0.00000 0.05801 0.00000 0.23365 0.16514
|
||
|
48 2S 0.00000 -7.30923 0.00000 -5.70768 4.11627
|
||
|
49 3S 0.00000 -22.67799 0.00000 -3.78793 6.47897
|
||
|
50 4S 0.00000 -1.56868 0.00000 -0.09764 0.55139
|
||
|
51 5PX -0.02298 0.00000 0.10918 0.00000 0.00000
|
||
|
52 5PY 0.00000 0.03610 0.00000 0.13715 0.05800
|
||
|
53 5PZ 0.00000 0.01964 0.00000 0.03490 -0.06454
|
||
|
54 6PX 0.53881 0.00000 -2.39855 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.77271 0.00000 -0.04483 -3.33480
|
||
|
56 6PZ 0.00000 -1.38032 0.00000 -2.21905 2.13400
|
||
|
57 7PX -0.66330 0.00000 -1.58207 0.00000 0.00000
|
||
|
58 7PY 0.00000 4.51986 0.00000 -0.92273 -2.37126
|
||
|
59 7PZ 0.00000 -1.50786 0.00000 -2.09944 1.77494
|
||
|
60 8D 0 0.00000 -0.00012 0.00000 0.03129 -0.02582
|
||
|
61 8D+1 -0.00382 0.00000 -0.01988 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.05052 0.00000 0.06057 -0.08465
|
||
|
63 8D+2 0.00000 0.04175 0.00000 0.06647 -0.09026
|
||
|
64 8D-2 -0.02281 0.00000 0.02493 0.00000 0.00000
|
||
|
65 9D 0 0.00000 -0.05204 0.00000 -0.91697 -0.13122
|
||
|
66 9D+1 0.82155 0.00000 -0.47876 0.00000 0.00000
|
||
|
67 9D-1 0.00000 -0.49010 0.00000 0.47209 -1.09389
|
||
|
68 9D+2 0.00000 0.03439 0.00000 -1.00042 -0.94846
|
||
|
69 9D-2 1.10539 0.00000 0.86775 0.00000 0.00000
|
||
|
70 3 H 1S 0.00000 -0.05801 0.00000 0.23365 -0.16514
|
||
|
71 2S 0.00000 7.30923 0.00000 -5.70768 -4.11627
|
||
|
72 3S 0.00000 22.67799 0.00000 -3.78793 -6.47897
|
||
|
73 4S 0.00000 1.56868 0.00000 -0.09764 -0.55139
|
||
|
74 5PX -0.02298 0.00000 0.10918 0.00000 0.00000
|
||
|
75 5PY 0.00000 0.03610 0.00000 -0.13715 0.05800
|
||
|
76 5PZ 0.00000 -0.01964 0.00000 0.03490 0.06454
|
||
|
77 6PX 0.53881 0.00000 -2.39855 0.00000 0.00000
|
||
|
78 6PY 0.00000 0.77271 0.00000 0.04483 -3.33480
|
||
|
79 6PZ 0.00000 1.38032 0.00000 -2.21905 -2.13400
|
||
|
80 7PX -0.66330 0.00000 -1.58207 0.00000 0.00000
|
||
|
81 7PY 0.00000 4.51986 0.00000 0.92273 -2.37126
|
||
|
82 7PZ 0.00000 1.50786 0.00000 -2.09944 -1.77494
|
||
|
83 8D 0 0.00000 0.00012 0.00000 0.03129 0.02582
|
||
|
84 8D+1 -0.00382 0.00000 -0.01988 0.00000 0.00000
|
||
|
85 8D-1 0.00000 0.05052 0.00000 -0.06057 -0.08465
|
||
|
86 8D+2 0.00000 -0.04175 0.00000 0.06647 0.09026
|
||
|
87 8D-2 0.02281 0.00000 -0.02493 0.00000 0.00000
|
||
|
88 9D 0 0.00000 0.05204 0.00000 -0.91697 0.13122
|
||
|
89 9D+1 0.82155 0.00000 -0.47876 0.00000 0.00000
|
||
|
90 9D-1 0.00000 -0.49010 0.00000 -0.47209 -1.09389
|
||
|
91 9D+2 0.00000 -0.03439 0.00000 -1.00042 0.94846
|
||
|
92 9D-2 -1.10539 0.00000 -0.86775 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
(A2)--V (B2)--V (A1)--V (B2)--V (B1)--V
|
||
|
Eigenvalues -- 2.05259 2.09370 2.25200 2.85979 2.86360
|
||
|
1 1 C 1S 0.00000 0.00000 -0.11012 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 1.79871 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 1.13858 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 19.98267 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 3.32345 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -1.23634
|
||
|
7 6PY 0.00000 -0.09550 0.00000 0.10005 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.13322 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 2.81273
|
||
|
10 7PY 0.00000 -4.26166 0.00000 -5.24041 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -0.83992 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 1.52773
|
||
|
13 8PY 0.00000 -1.00944 0.00000 -6.42726 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -1.71436 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.23557
|
||
|
16 9PY 0.00000 0.02114 0.00000 -0.27939 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -0.12097 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.04637 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.02011
|
||
|
20 10D-1 0.00000 0.02150 0.00000 0.16142 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.14803 0.00000 0.00000
|
||
|
22 10D-2 -0.05643 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -2.01433 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.61878
|
||
|
25 11D-1 0.00000 5.64408 0.00000 1.20025 0.00000
|
||
|
26 11D+2 0.00000 0.00000 -3.13698 0.00000 0.00000
|
||
|
27 11D-2 4.09334 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 -0.65653 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 -0.14439
|
||
|
30 12D-1 0.00000 1.28889 0.00000 0.84663 0.00000
|
||
|
31 12D+2 0.00000 0.00000 -0.80226 0.00000 0.00000
|
||
|
32 12D-2 1.25268 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 -0.06556 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 -0.02217
|
||
|
35 13F-1 0.00000 0.02774 0.00000 0.13156 0.00000
|
||
|
36 13F+2 0.00000 0.00000 -0.10051 0.00000 0.00000
|
||
|
37 13F-2 -0.00061 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.28296
|
||
|
39 13F-3 0.00000 0.15656 0.00000 0.72328 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.61621 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 -0.22452
|
||
|
42 14F-1 0.00000 -2.75100 0.00000 0.11589 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.56710 0.00000 0.00000
|
||
|
44 14F-2 -1.42680 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 -1.12768
|
||
|
46 14F-3 0.00000 -1.15177 0.00000 -0.38250 0.00000
|
||
|
47 2 H 1S 0.00000 -0.05795 -0.26848 -0.96650 0.00000
|
||
|
48 2S 0.00000 5.05822 -5.01731 5.81456 0.00000
|
||
|
49 3S 0.00000 3.02674 -8.61709 7.09558 0.00000
|
||
|
50 4S 0.00000 0.01134 -0.49170 0.41031 0.00000
|
||
|
51 5PX 0.09282 0.00000 0.00000 0.00000 -0.09938
|
||
|
52 5PY 0.00000 0.03870 -0.11644 -0.17126 0.00000
|
||
|
53 5PZ 0.00000 0.09157 0.06922 0.06048 0.00000
|
||
|
54 6PX -3.25676 0.00000 0.00000 0.00000 -1.38678
|
||
|
55 6PY 0.00000 -4.42921 1.89358 -2.41978 0.00000
|
||
|
56 6PZ 0.00000 -2.69910 -1.91370 1.32025 0.00000
|
||
|
57 7PX -1.77246 0.00000 0.00000 0.00000 -0.86534
|
||
|
58 7PY 0.00000 -1.48865 2.04365 -2.02818 0.00000
|
||
|
59 7PZ 0.00000 -1.23416 -1.65852 0.75707 0.00000
|
||
|
60 8D 0 0.00000 -0.06663 -0.04242 -0.03097 0.00000
|
||
|
61 8D+1 -0.00882 0.00000 0.00000 0.00000 0.00113
|
||
|
62 8D-1 0.00000 -0.01001 -0.02939 -0.12661 0.00000
|
||
|
63 8D+2 0.00000 -0.13302 -0.06099 -0.04841 0.00000
|
||
|
64 8D-2 0.05330 0.00000 0.00000 0.00000 -0.01768
|
||
|
65 9D 0 0.00000 -1.10241 -0.07176 -0.19192 0.00000
|
||
|
66 9D+1 -0.46928 0.00000 0.00000 0.00000 -0.50288
|
||
|
67 9D-1 0.00000 0.56118 0.95008 -0.59504 0.00000
|
||
|
68 9D+2 0.00000 -0.67326 0.17320 -0.23398 0.00000
|
||
|
69 9D-2 1.52878 0.00000 0.00000 0.00000 0.59369
|
||
|
70 3 H 1S 0.00000 0.05795 -0.26848 0.96650 0.00000
|
||
|
71 2S 0.00000 -5.05822 -5.01731 -5.81456 0.00000
|
||
|
72 3S 0.00000 -3.02674 -8.61709 -7.09558 0.00000
|
||
|
73 4S 0.00000 -0.01134 -0.49170 -0.41031 0.00000
|
||
|
74 5PX -0.09282 0.00000 0.00000 0.00000 -0.09938
|
||
|
75 5PY 0.00000 0.03870 0.11644 -0.17126 0.00000
|
||
|
76 5PZ 0.00000 -0.09157 0.06922 -0.06048 0.00000
|
||
|
77 6PX 3.25676 0.00000 0.00000 0.00000 -1.38678
|
||
|
78 6PY 0.00000 -4.42921 -1.89358 -2.41978 0.00000
|
||
|
79 6PZ 0.00000 2.69910 -1.91370 -1.32025 0.00000
|
||
|
80 7PX 1.77246 0.00000 0.00000 0.00000 -0.86534
|
||
|
81 7PY 0.00000 -1.48865 -2.04365 -2.02818 0.00000
|
||
|
82 7PZ 0.00000 1.23416 -1.65852 -0.75707 0.00000
|
||
|
83 8D 0 0.00000 0.06663 -0.04242 0.03097 0.00000
|
||
|
84 8D+1 0.00882 0.00000 0.00000 0.00000 0.00113
|
||
|
85 8D-1 0.00000 -0.01001 0.02939 -0.12661 0.00000
|
||
|
86 8D+2 0.00000 0.13302 -0.06099 0.04841 0.00000
|
||
|
87 8D-2 0.05330 0.00000 0.00000 0.00000 0.01768
|
||
|
88 9D 0 0.00000 1.10241 -0.07176 0.19192 0.00000
|
||
|
89 9D+1 0.46928 0.00000 0.00000 0.00000 -0.50288
|
||
|
90 9D-1 0.00000 0.56118 -0.95008 -0.59504 0.00000
|
||
|
91 9D+2 0.00000 0.67326 0.17320 0.23398 0.00000
|
||
|
92 9D-2 1.52878 0.00000 0.00000 0.00000 -0.59369
|
||
|
61 62 63 64 65
|
||
|
(A1)--V (A1)--V (A2)--V (B1)--V (A1)--V
|
||
|
Eigenvalues -- 2.95273 2.96805 3.20488 3.34333 3.40041
|
||
|
1 1 C 1S -0.07608 -0.06228 0.00000 0.00000 0.00238
|
||
|
2 2S 1.16535 -0.08078 0.00000 0.00000 0.08143
|
||
|
3 3S 0.84327 0.00929 0.00000 0.00000 -0.02267
|
||
|
4 4S 10.55829 9.14373 0.00000 0.00000 -0.19146
|
||
|
5 5S 1.31556 2.33202 0.00000 0.00000 -0.16360
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.22377 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.59221 1.15197 0.00000 0.00000 0.03958
|
||
|
9 7PX 0.00000 0.00000 0.00000 -0.57834 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ -2.65864 -2.99179 0.00000 0.00000 -0.29144
|
||
|
12 8PX 0.00000 0.00000 0.00000 -0.61906 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ -2.15551 -1.94137 0.00000 0.00000 0.03702
|
||
|
15 9PX 0.00000 0.00000 0.00000 -0.01491 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.08767 -0.23501 0.00000 0.00000 0.01538
|
||
|
18 10D 0 0.13734 -0.12432 0.00000 0.00000 -0.81885
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.97079 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 -0.07113 -0.24424 0.00000 0.00000 0.47149
|
||
|
22 10D-2 0.00000 0.00000 -0.86841 0.00000 0.00000
|
||
|
23 11D 0 0.19994 0.11429 0.00000 0.00000 0.89720
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.59785 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 -0.75871 -0.94167 0.00000 0.00000 -0.38570
|
||
|
27 11D-2 0.00000 0.00000 1.09084 0.00000 0.00000
|
||
|
28 12D 0 0.05039 -0.68178 0.00000 0.00000 -0.12284
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.25743 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 -0.38081 -1.21691 0.00000 0.00000 0.10837
|
||
|
32 12D-2 0.00000 0.00000 -0.42130 0.00000 0.00000
|
||
|
33 13F 0 0.34312 -0.10744 0.00000 0.00000 0.53596
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.17116 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.52196 -0.31753 0.00000 0.00000 -0.11231
|
||
|
37 13F-2 0.00000 0.00000 0.28098 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.33436 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.25710 0.74404 0.00000 0.00000 -0.53682
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.01090 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 -0.15069 1.04808 0.00000 0.00000 -0.02737
|
||
|
44 14F-2 0.00000 0.00000 -0.42577 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 -0.01762 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.68153 -0.23062 0.00000 0.00000 0.07491
|
||
|
48 2S -3.50543 -2.94851 0.00000 0.00000 -0.10488
|
||
|
49 3S -4.12211 -4.01220 0.00000 0.00000 0.18880
|
||
|
50 4S -0.20888 -0.28937 0.00000 0.00000 0.02501
|
||
|
51 5PX 0.00000 0.00000 -0.29083 -0.21738 0.00000
|
||
|
52 5PY 0.14795 -0.07168 0.00000 0.00000 0.16076
|
||
|
53 5PZ -0.09543 0.14678 0.00000 0.00000 0.07968
|
||
|
54 6PX 0.00000 0.00000 -0.22782 0.40285 0.00000
|
||
|
55 6PY 1.69051 1.01724 0.00000 0.00000 0.05555
|
||
|
56 6PZ -0.01212 0.35786 0.00000 0.00000 0.06441
|
||
|
57 7PX 0.00000 0.00000 0.20039 0.26693 0.00000
|
||
|
58 7PY 1.33904 0.23499 0.00000 0.00000 -0.02386
|
||
|
59 7PZ -0.23730 -0.18337 0.00000 0.00000 0.02750
|
||
|
60 8D 0 0.00335 0.05850 0.00000 0.00000 -0.11693
|
||
|
61 8D+1 0.00000 0.00000 -0.06667 -0.04501 0.00000
|
||
|
62 8D-1 0.04391 0.05622 0.00000 0.00000 -0.16539
|
||
|
63 8D+2 0.00656 0.08862 0.00000 0.00000 0.17914
|
||
|
64 8D-2 0.00000 0.00000 0.25305 0.16706 0.00000
|
||
|
65 9D 0 0.24996 0.35036 0.00000 0.00000 -0.13688
|
||
|
66 9D+1 0.00000 0.00000 0.09837 0.22557 0.00000
|
||
|
67 9D-1 -0.24708 -0.30401 0.00000 0.00000 -0.13866
|
||
|
68 9D+2 0.45377 -0.04931 0.00000 0.00000 0.06540
|
||
|
69 9D-2 0.00000 0.00000 -0.06734 -0.25686 0.00000
|
||
|
70 3 H 1S 0.68153 -0.23062 0.00000 0.00000 0.07491
|
||
|
71 2S -3.50543 -2.94851 0.00000 0.00000 -0.10488
|
||
|
72 3S -4.12211 -4.01220 0.00000 0.00000 0.18880
|
||
|
73 4S -0.20888 -0.28937 0.00000 0.00000 0.02501
|
||
|
74 5PX 0.00000 0.00000 0.29083 -0.21738 0.00000
|
||
|
75 5PY -0.14795 0.07168 0.00000 0.00000 -0.16076
|
||
|
76 5PZ -0.09543 0.14678 0.00000 0.00000 0.07968
|
||
|
77 6PX 0.00000 0.00000 0.22782 0.40285 0.00000
|
||
|
78 6PY -1.69051 -1.01724 0.00000 0.00000 -0.05555
|
||
|
79 6PZ -0.01212 0.35786 0.00000 0.00000 0.06441
|
||
|
80 7PX 0.00000 0.00000 -0.20039 0.26693 0.00000
|
||
|
81 7PY -1.33904 -0.23499 0.00000 0.00000 0.02386
|
||
|
82 7PZ -0.23730 -0.18337 0.00000 0.00000 0.02750
|
||
|
83 8D 0 0.00335 0.05850 0.00000 0.00000 -0.11693
|
||
|
84 8D+1 0.00000 0.00000 0.06667 -0.04501 0.00000
|
||
|
85 8D-1 -0.04391 -0.05622 0.00000 0.00000 0.16539
|
||
|
86 8D+2 0.00656 0.08862 0.00000 0.00000 0.17914
|
||
|
87 8D-2 0.00000 0.00000 0.25305 -0.16706 0.00000
|
||
|
88 9D 0 0.24996 0.35036 0.00000 0.00000 -0.13688
|
||
|
89 9D+1 0.00000 0.00000 -0.09837 0.22557 0.00000
|
||
|
90 9D-1 0.24708 0.30401 0.00000 0.00000 0.13866
|
||
|
91 9D+2 0.45377 -0.04931 0.00000 0.00000 0.06540
|
||
|
92 9D-2 0.00000 0.00000 -0.06734 0.25686 0.00000
|
||
|
66 67 68 69 70
|
||
|
(B2)--V (B1)--V (A1)--V (A2)--V (B1)--V
|
||
|
Eigenvalues -- 3.42105 3.42786 3.42984 3.51124 3.55876
|
||
|
1 1 C 1S 0.00000 0.00000 0.00489 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.12536 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.17867 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 1.30696 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 -0.13434 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.02570 0.00000 0.00000 -0.45754
|
||
|
7 6PY -0.25108 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.05853 0.00000 0.00000
|
||
|
9 7PX 0.00000 -0.16363 0.00000 0.00000 1.55640
|
||
|
10 7PY 1.34592 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.27041 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.04357 0.00000 0.00000 1.00450
|
||
|
13 8PY 7.75647 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -0.60783 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00196 0.00000 0.00000 0.00058
|
||
|
16 9PY 0.60361 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -0.05262 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.64640 0.00000 0.00000
|
||
|
19 10D+1 0.00000 -0.23214 0.00000 0.00000 0.54307
|
||
|
20 10D-1 0.69265 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 -0.08706 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 -0.45750 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.85231 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.41601 0.00000 0.00000 -0.94894
|
||
|
25 11D-1 -1.67485 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 -0.50279 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 1.43683 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.35169 0.00000 0.00000
|
||
|
29 12D+1 0.00000 -0.01884 0.00000 0.00000 0.02932
|
||
|
30 12D-1 -0.85273 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.18482 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 -0.60690 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.76685 0.00000 0.00000
|
||
|
34 13F+1 0.00000 1.01763 0.00000 0.00000 0.37008
|
||
|
35 13F-1 -0.43010 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 -0.49417 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 -0.95792 0.00000
|
||
|
38 13F+3 0.00000 0.12860 0.00000 0.00000 -0.93712
|
||
|
39 13F-3 -0.36976 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 -0.27045 0.00000 0.00000
|
||
|
41 14F+1 0.00000 -0.69496 0.00000 0.00000 -0.10703
|
||
|
42 14F-1 0.20236 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.31254 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.32339 0.00000
|
||
|
45 14F+3 0.00000 -0.32016 0.00000 0.00000 0.15972
|
||
|
46 14F-3 -0.31718 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S -0.26447 0.00000 -0.16466 0.00000 0.00000
|
||
|
48 2S -2.25465 0.00000 -0.40959 0.00000 0.00000
|
||
|
49 3S -7.16251 0.00000 -0.23514 0.00000 0.00000
|
||
|
50 4S -0.43950 0.00000 0.01857 0.00000 0.00000
|
||
|
51 5PX 0.00000 -0.01541 0.00000 -0.00520 0.17165
|
||
|
52 5PY 0.24656 0.00000 -0.01979 0.00000 0.00000
|
||
|
53 5PZ 0.18849 0.00000 -0.09597 0.00000 0.00000
|
||
|
54 6PX 0.00000 -0.01721 0.00000 -0.77837 -0.94587
|
||
|
55 6PY 0.03053 0.00000 -0.10032 0.00000 0.00000
|
||
|
56 6PZ -0.27044 0.00000 -0.18481 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.29339 -0.40557
|
||
|
58 7PY 1.16842 0.00000 0.22510 0.00000 0.00000
|
||
|
59 7PZ -0.62842 0.00000 0.21721 0.00000 0.00000
|
||
|
60 8D 0 0.23481 0.00000 -0.18247 0.00000 0.00000
|
||
|
61 8D+1 0.00000 -0.25899 0.00000 -0.39388 0.15704
|
||
|
62 8D-1 0.03722 0.00000 0.05221 0.00000 0.00000
|
||
|
63 8D+2 0.15777 0.00000 0.07928 0.00000 0.00000
|
||
|
64 8D-2 0.00000 -0.17167 0.00000 -0.03511 0.10183
|
||
|
65 9D 0 -0.35639 0.00000 -0.01333 0.00000 0.00000
|
||
|
66 9D+1 0.00000 -0.11470 0.00000 -0.06221 -0.20188
|
||
|
67 9D-1 -0.11214 0.00000 -0.00286 0.00000 0.00000
|
||
|
68 9D+2 -0.45535 0.00000 -0.17565 0.00000 0.00000
|
||
|
69 9D-2 0.00000 -0.14386 0.00000 0.42274 0.57214
|
||
|
70 3 H 1S 0.26447 0.00000 -0.16466 0.00000 0.00000
|
||
|
71 2S 2.25465 0.00000 -0.40959 0.00000 0.00000
|
||
|
72 3S 7.16251 0.00000 -0.23514 0.00000 0.00000
|
||
|
73 4S 0.43950 0.00000 0.01857 0.00000 0.00000
|
||
|
74 5PX 0.00000 -0.01541 0.00000 0.00520 0.17165
|
||
|
75 5PY 0.24656 0.00000 0.01979 0.00000 0.00000
|
||
|
76 5PZ -0.18849 0.00000 -0.09597 0.00000 0.00000
|
||
|
77 6PX 0.00000 -0.01721 0.00000 0.77837 -0.94587
|
||
|
78 6PY 0.03053 0.00000 0.10032 0.00000 0.00000
|
||
|
79 6PZ 0.27044 0.00000 -0.18481 0.00000 0.00000
|
||
|
80 7PX 0.00000 0.00000 0.00000 -0.29339 -0.40557
|
||
|
81 7PY 1.16842 0.00000 -0.22510 0.00000 0.00000
|
||
|
82 7PZ 0.62842 0.00000 0.21721 0.00000 0.00000
|
||
|
83 8D 0 -0.23481 0.00000 -0.18247 0.00000 0.00000
|
||
|
84 8D+1 0.00000 -0.25899 0.00000 0.39388 0.15704
|
||
|
85 8D-1 0.03722 0.00000 -0.05221 0.00000 0.00000
|
||
|
86 8D+2 -0.15777 0.00000 0.07928 0.00000 0.00000
|
||
|
87 8D-2 0.00000 0.17167 0.00000 -0.03511 -0.10183
|
||
|
88 9D 0 0.35639 0.00000 -0.01333 0.00000 0.00000
|
||
|
89 9D+1 0.00000 -0.11470 0.00000 0.06221 -0.20188
|
||
|
90 9D-1 -0.11214 0.00000 0.00286 0.00000 0.00000
|
||
|
91 9D+2 0.45535 0.00000 -0.17565 0.00000 0.00000
|
||
|
92 9D-2 0.00000 0.14386 0.00000 0.42274 -0.57214
|
||
|
71 72 73 74 75
|
||
|
(B2)--V (A1)--V (B2)--V (A1)--V (B2)--V
|
||
|
Eigenvalues -- 3.56818 3.61108 3.76471 3.83211 4.00963
|
||
|
1 1 C 1S 0.00000 0.00860 0.00000 -0.03017 0.00000
|
||
|
2 2S 0.00000 -0.19244 0.00000 0.37970 0.00000
|
||
|
3 3S 0.00000 -0.68584 0.00000 0.55858 0.00000
|
||
|
4 4S 0.00000 12.02498 0.00000 -1.19699 0.00000
|
||
|
5 5S 0.00000 1.47609 0.00000 0.28633 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY -0.43034 0.00000 1.28018 0.00000 -0.84086
|
||
|
8 6PZ 0.00000 0.39199 0.00000 -0.04962 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 2.81081 0.00000 -10.16839 0.00000 7.81081
|
||
|
11 7PZ 0.00000 -1.50100 0.00000 -0.33523 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 5.99468 0.00000 -11.63136 0.00000 1.14897
|
||
|
14 8PZ 0.00000 -3.04190 0.00000 -0.33996 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.79294 0.00000 -0.59887 0.00000 0.00271
|
||
|
17 9PZ 0.00000 -0.05791 0.00000 -0.17528 0.00000
|
||
|
18 10D 0 0.00000 0.24115 0.00000 -0.24541 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 -0.20337 0.00000 -0.30770 0.00000 -0.82881
|
||
|
21 10D+2 0.00000 0.80815 0.00000 -0.47189 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -1.44173 0.00000 0.85091 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 -0.04707 0.00000 5.39087 0.00000 -0.58146
|
||
|
26 11D+2 0.00000 -3.34672 0.00000 1.11041 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 -0.27340 0.00000 0.47004 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 -1.11107 0.00000 1.51013 0.00000 0.77331
|
||
|
31 12D+2 0.00000 -0.69549 0.00000 0.70995 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 -0.16400 0.00000 0.26829 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 -0.68545 0.00000 -0.56200 0.00000 -0.34792
|
||
|
36 13F+2 0.00000 0.38580 0.00000 0.75561 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 0.51906 0.00000 -0.06623 0.00000 -0.45950
|
||
|
40 14F 0 0.00000 0.94887 0.00000 -0.48757 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 -0.10136 0.00000 -0.15748 0.00000 -0.27897
|
||
|
43 14F+2 0.00000 0.89457 0.00000 -0.70281 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 -0.92150 0.00000 0.93472 0.00000 -0.10857
|
||
|
47 2 H 1S 0.41458 -0.42298 -0.26115 -0.40586 -0.15360
|
||
|
48 2S -3.30805 -4.62547 10.64035 1.76448 -4.86273
|
||
|
49 3S -5.68169 -3.91491 12.06685 -0.40060 -2.78883
|
||
|
50 4S -0.71544 -0.16628 0.60285 -0.06851 -0.15675
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY -0.01392 0.16959 -0.07654 -0.37195 -0.33394
|
||
|
53 5PZ 0.03862 -0.29406 0.13844 0.07525 0.29966
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.68891 0.46033 -4.54486 0.68819 3.31891
|
||
|
56 6PZ -1.20537 -0.17797 0.62302 0.20896 -2.23529
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.93738 0.53028 -3.08948 0.56146 1.26126
|
||
|
59 7PZ -0.48389 -0.03952 0.65718 0.37433 -1.06373
|
||
|
60 8D 0 -0.23442 -0.11367 -0.08242 -0.10914 0.19897
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 -0.17742 0.19667 -0.16572 0.10560 0.33454
|
||
|
63 8D+2 0.22895 0.18219 -0.18049 0.36758 0.05798
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 -0.19885 0.02132 -0.52651 0.23709 -0.02506
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.43761 -0.26132 0.12845 -0.17532 0.80876
|
||
|
68 9D+2 -0.03912 -0.55483 -0.65764 0.19193 0.73197
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S -0.41458 -0.42298 0.26115 -0.40586 0.15360
|
||
|
71 2S 3.30805 -4.62547 -10.64035 1.76448 4.86273
|
||
|
72 3S 5.68169 -3.91491 -12.06685 -0.40060 2.78883
|
||
|
73 4S 0.71544 -0.16628 -0.60285 -0.06851 0.15675
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PY -0.01392 -0.16959 -0.07654 0.37195 -0.33394
|
||
|
76 5PZ -0.03862 -0.29406 -0.13844 0.07525 -0.29966
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 6PY 0.68891 -0.46033 -4.54486 -0.68819 3.31891
|
||
|
79 6PZ 1.20537 -0.17797 -0.62302 0.20896 2.23529
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 7PY 0.93738 -0.53028 -3.08948 -0.56146 1.26126
|
||
|
82 7PZ 0.48389 -0.03952 -0.65718 0.37433 1.06373
|
||
|
83 8D 0 0.23442 -0.11367 0.08242 -0.10914 -0.19897
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 -0.17742 -0.19667 -0.16572 -0.10560 0.33454
|
||
|
86 8D+2 -0.22895 0.18219 0.18049 0.36758 -0.05798
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 0.19885 0.02132 0.52651 0.23709 0.02506
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.43761 0.26132 0.12845 0.17532 0.80876
|
||
|
91 9D+2 0.03912 -0.55483 0.65764 0.19193 -0.73197
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
(A2)--V (A1)--V (B2)--V (B1)--V (A1)--V
|
||
|
Eigenvalues -- 4.19997 4.22277 4.23760 4.24105 4.62077
|
||
|
1 1 C 1S 0.00000 -0.01303 0.00000 0.00000 -0.08382
|
||
|
2 2S 0.00000 0.31012 0.00000 0.00000 0.26631
|
||
|
3 3S 0.00000 0.20774 0.00000 0.00000 0.35235
|
||
|
4 4S 0.00000 4.42825 0.00000 0.00000 4.14197
|
||
|
5 5S 0.00000 1.13978 0.00000 0.00000 0.90785
|
||
|
6 6PX 0.00000 0.00000 0.00000 -0.13117 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00115 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00098 0.00000 0.00000 -0.29951
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.51855 0.00000
|
||
|
10 7PY 0.00000 0.00000 2.01807 0.00000 0.00000
|
||
|
11 7PZ 0.00000 -0.69515 0.00000 0.00000 0.68178
|
||
|
12 8PX 0.00000 0.00000 0.00000 1.16679 0.00000
|
||
|
13 8PY 0.00000 0.00000 1.32244 0.00000 0.00000
|
||
|
14 8PZ 0.00000 -1.56830 0.00000 0.00000 1.67417
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.08484 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.32328 0.00000 0.00000
|
||
|
17 9PZ 0.00000 -0.17043 0.00000 0.00000 0.06401
|
||
|
18 10D 0 0.00000 -0.24439 0.00000 0.00000 0.29350
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.42148 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00264 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.18531 0.00000 0.00000 0.05106
|
||
|
22 10D-2 -0.40274 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.10114 0.00000 0.00000 -1.47210
|
||
|
24 11D+1 0.00000 0.00000 0.00000 -0.51187 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.90870 0.00000 0.00000
|
||
|
26 11D+2 0.00000 -0.70873 0.00000 0.00000 -1.39878
|
||
|
27 11D-2 1.09797 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.27917 0.00000 0.00000 -0.98543
|
||
|
29 12D+1 0.00000 0.00000 0.00000 -0.39997 0.00000
|
||
|
30 12D-1 0.00000 0.00000 -0.26433 0.00000 0.00000
|
||
|
31 12D+2 0.00000 -0.31051 0.00000 0.00000 -0.99572
|
||
|
32 12D-2 0.51553 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.64845 0.00000 0.00000 0.11979
|
||
|
34 13F+1 0.00000 0.00000 0.00000 -0.56216 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.44752 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.07415 0.00000 0.00000 0.28277
|
||
|
37 13F-2 -0.73271 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 -0.20421 0.00000
|
||
|
39 13F-3 0.00000 0.00000 -0.72385 0.00000 0.00000
|
||
|
40 14F 0 0.00000 -0.26225 0.00000 0.00000 0.02544
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.32448 0.00000
|
||
|
42 14F-1 0.00000 0.00000 -0.08347 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.17536 0.00000 0.00000 -0.22161
|
||
|
44 14F-2 0.14920 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 -0.08954 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.43982 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 -0.10544 -0.12269 0.00000 -0.01082
|
||
|
48 2S 0.00000 -1.28695 -1.61853 0.00000 -1.80448
|
||
|
49 3S 0.00000 -2.06529 -1.92087 0.00000 -1.69670
|
||
|
50 4S 0.00000 -0.15671 -0.27428 0.00000 -0.08506
|
||
|
51 5PX 0.12765 0.00000 0.00000 0.24017 0.00000
|
||
|
52 5PY 0.00000 -0.19511 -0.21339 0.00000 0.40296
|
||
|
53 5PZ 0.00000 -0.10826 0.09512 0.00000 0.86069
|
||
|
54 6PX -0.73830 0.00000 0.00000 -0.56004 0.00000
|
||
|
55 6PY 0.00000 0.76370 1.32788 0.00000 -0.05876
|
||
|
56 6PZ 0.00000 0.00901 -0.24943 0.00000 -1.86980
|
||
|
57 7PX -0.61398 0.00000 0.00000 -0.54268 0.00000
|
||
|
58 7PY 0.00000 0.40727 0.41874 0.00000 -0.50734
|
||
|
59 7PZ 0.00000 0.20023 -0.06463 0.00000 -1.18092
|
||
|
60 8D 0 0.00000 0.60080 -0.37581 0.00000 0.13818
|
||
|
61 8D+1 0.66636 0.00000 0.00000 -0.61975 0.00000
|
||
|
62 8D-1 0.00000 0.40237 -0.08592 0.00000 0.26649
|
||
|
63 8D+2 0.00000 -0.17134 0.61679 0.00000 0.21563
|
||
|
64 8D-2 0.25172 0.00000 0.00000 -0.36016 0.00000
|
||
|
65 9D 0 0.00000 -0.27194 0.40449 0.00000 -0.50388
|
||
|
66 9D+1 -0.54742 0.00000 0.00000 0.27899 0.00000
|
||
|
67 9D-1 0.00000 -0.30045 0.17786 0.00000 0.39852
|
||
|
68 9D+2 0.00000 0.19954 -0.12222 0.00000 -0.39598
|
||
|
69 9D-2 0.25019 0.00000 0.00000 0.46536 0.00000
|
||
|
70 3 H 1S 0.00000 -0.10544 0.12269 0.00000 -0.01082
|
||
|
71 2S 0.00000 -1.28695 1.61853 0.00000 -1.80448
|
||
|
72 3S 0.00000 -2.06529 1.92087 0.00000 -1.69670
|
||
|
73 4S 0.00000 -0.15671 0.27428 0.00000 -0.08506
|
||
|
74 5PX -0.12765 0.00000 0.00000 0.24017 0.00000
|
||
|
75 5PY 0.00000 0.19511 -0.21339 0.00000 -0.40296
|
||
|
76 5PZ 0.00000 -0.10826 -0.09512 0.00000 0.86069
|
||
|
77 6PX 0.73830 0.00000 0.00000 -0.56004 0.00000
|
||
|
78 6PY 0.00000 -0.76370 1.32788 0.00000 0.05876
|
||
|
79 6PZ 0.00000 0.00901 0.24943 0.00000 -1.86980
|
||
|
80 7PX 0.61398 0.00000 0.00000 -0.54268 0.00000
|
||
|
81 7PY 0.00000 -0.40727 0.41874 0.00000 0.50734
|
||
|
82 7PZ 0.00000 0.20023 0.06463 0.00000 -1.18092
|
||
|
83 8D 0 0.00000 0.60080 0.37581 0.00000 0.13818
|
||
|
84 8D+1 -0.66636 0.00000 0.00000 -0.61975 0.00000
|
||
|
85 8D-1 0.00000 -0.40237 -0.08592 0.00000 -0.26649
|
||
|
86 8D+2 0.00000 -0.17134 -0.61679 0.00000 0.21563
|
||
|
87 8D-2 0.25172 0.00000 0.00000 0.36016 0.00000
|
||
|
88 9D 0 0.00000 -0.27194 -0.40449 0.00000 -0.50388
|
||
|
89 9D+1 0.54742 0.00000 0.00000 0.27899 0.00000
|
||
|
90 9D-1 0.00000 0.30045 0.17786 0.00000 -0.39852
|
||
|
91 9D+2 0.00000 0.19954 0.12222 0.00000 -0.39598
|
||
|
92 9D-2 0.25019 0.00000 0.00000 -0.46536 0.00000
|
||
|
81 82 83 84 85
|
||
|
(B1)--V (A2)--V (A1)--V (B2)--V (A2)--V
|
||
|
Eigenvalues -- 4.64668 4.71153 4.90992 4.92278 5.22328
|
||
|
1 1 C 1S 0.00000 0.00000 0.07044 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.28051 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.36368 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.14151 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 -0.16689 0.00000 0.00000
|
||
|
6 6PX 0.31530 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.03023 0.00000
|
||
|
8 6PZ 0.00000 0.00000 -0.08729 0.00000 0.00000
|
||
|
9 7PX -1.93804 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 -0.78020 0.00000
|
||
|
11 7PZ 0.00000 0.00000 1.79966 0.00000 0.00000
|
||
|
12 8PX -1.61029 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 5.32526 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.45892 0.00000 0.00000
|
||
|
15 9PX 0.05274 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.49174 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00301 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.37992 0.00000 0.00000
|
||
|
19 10D+1 0.12964 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.00642 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.05452 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -0.08980 0.00000 0.00000 0.86677
|
||
|
23 11D 0 0.00000 0.00000 -1.00928 0.00000 0.00000
|
||
|
24 11D+1 0.64479 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 3.10984 0.00000
|
||
|
26 11D+2 0.00000 0.00000 -0.64221 0.00000 0.00000
|
||
|
27 11D-2 0.00000 2.56527 0.00000 0.00000 0.40675
|
||
|
28 12D 0 0.00000 0.00000 -0.07647 0.00000 0.00000
|
||
|
29 12D+1 0.13156 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 -0.06049 0.00000
|
||
|
31 12D+2 0.00000 0.00000 -0.00574 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.62941 0.00000 0.00000 -0.34751
|
||
|
33 13F 0 0.00000 0.00000 -0.17867 0.00000 0.00000
|
||
|
34 13F+1 -0.08352 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 -0.25462 0.00000
|
||
|
36 13F+2 0.00000 0.00000 -0.49051 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.01466 0.00000 0.00000 -0.85175
|
||
|
38 13F+3 -0.01176 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.02413 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.10037 0.00000 0.00000
|
||
|
41 14F+1 0.24232 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 -1.89699 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00723 0.00000 0.00000
|
||
|
44 14F-2 0.00000 -0.87938 0.00000 0.00000 0.15569
|
||
|
45 14F+3 1.06349 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 -1.03048 0.00000
|
||
|
47 2 H 1S 0.00000 0.00000 0.03433 0.03079 0.00000
|
||
|
48 2S 0.00000 0.00000 0.12201 0.77127 0.00000
|
||
|
49 3S 0.00000 0.00000 0.19444 -4.44598 0.00000
|
||
|
50 4S 0.00000 0.00000 0.02089 -0.41269 0.00000
|
||
|
51 5PX -0.81977 0.94081 0.00000 0.00000 -0.41590
|
||
|
52 5PY 0.00000 0.00000 -0.07547 0.51072 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.22619 0.79827 0.00000
|
||
|
54 6PX 2.06364 -2.53446 0.00000 0.00000 -0.28087
|
||
|
55 6PY 0.00000 0.00000 -0.74470 -2.42041 0.00000
|
||
|
56 6PZ 0.00000 0.00000 -1.09334 -2.96395 0.00000
|
||
|
57 7PX 0.45779 -0.72966 0.00000 0.00000 0.40340
|
||
|
58 7PY 0.00000 0.00000 -0.04362 0.51173 0.00000
|
||
|
59 7PZ 0.00000 0.00000 -0.10119 -1.10156 0.00000
|
||
|
60 8D 0 0.00000 0.00000 -0.64464 -0.51922 0.00000
|
||
|
61 8D+1 0.21583 -0.24150 0.00000 0.00000 -0.18484
|
||
|
62 8D-1 0.00000 0.00000 0.53960 0.42761 0.00000
|
||
|
63 8D+2 0.00000 0.00000 -0.59039 -0.21448 0.00000
|
||
|
64 8D-2 -0.60170 0.49765 0.00000 0.00000 0.90114
|
||
|
65 9D 0 0.00000 0.00000 -0.10192 -0.65810 0.00000
|
||
|
66 9D+1 0.35495 -0.18329 0.00000 0.00000 -0.00714
|
||
|
67 9D-1 0.00000 0.00000 0.21958 0.42582 0.00000
|
||
|
68 9D+2 0.00000 0.00000 -0.07790 -0.44841 0.00000
|
||
|
69 9D-2 -0.30430 0.76251 0.00000 0.00000 -0.19674
|
||
|
70 3 H 1S 0.00000 0.00000 0.03433 -0.03079 0.00000
|
||
|
71 2S 0.00000 0.00000 0.12201 -0.77127 0.00000
|
||
|
72 3S 0.00000 0.00000 0.19444 4.44598 0.00000
|
||
|
73 4S 0.00000 0.00000 0.02089 0.41269 0.00000
|
||
|
74 5PX -0.81977 -0.94081 0.00000 0.00000 0.41590
|
||
|
75 5PY 0.00000 0.00000 0.07547 0.51072 0.00000
|
||
|
76 5PZ 0.00000 0.00000 0.22619 -0.79827 0.00000
|
||
|
77 6PX 2.06364 2.53446 0.00000 0.00000 0.28087
|
||
|
78 6PY 0.00000 0.00000 0.74470 -2.42041 0.00000
|
||
|
79 6PZ 0.00000 0.00000 -1.09334 2.96395 0.00000
|
||
|
80 7PX 0.45779 0.72966 0.00000 0.00000 -0.40340
|
||
|
81 7PY 0.00000 0.00000 0.04362 0.51173 0.00000
|
||
|
82 7PZ 0.00000 0.00000 -0.10119 1.10156 0.00000
|
||
|
83 8D 0 0.00000 0.00000 -0.64464 0.51922 0.00000
|
||
|
84 8D+1 0.21583 0.24150 0.00000 0.00000 0.18484
|
||
|
85 8D-1 0.00000 0.00000 -0.53960 0.42761 0.00000
|
||
|
86 8D+2 0.00000 0.00000 -0.59039 0.21448 0.00000
|
||
|
87 8D-2 0.60170 0.49765 0.00000 0.00000 0.90114
|
||
|
88 9D 0 0.00000 0.00000 -0.10192 0.65810 0.00000
|
||
|
89 9D+1 0.35495 0.18329 0.00000 0.00000 0.00714
|
||
|
90 9D-1 0.00000 0.00000 -0.21958 0.42582 0.00000
|
||
|
91 9D+2 0.00000 0.00000 -0.07790 0.44841 0.00000
|
||
|
92 9D-2 0.30430 0.76251 0.00000 0.00000 -0.19674
|
||
|
86 87 88 89 90
|
||
|
(B2)--V (B1)--V (A1)--V (A1)--V (B2)--V
|
||
|
Eigenvalues -- 5.26502 5.30117 5.66281 5.89002 6.05395
|
||
|
1 1 C 1S 0.00000 0.00000 -0.27924 0.20932 0.00000
|
||
|
2 2S 0.00000 0.00000 0.73343 0.85724 0.00000
|
||
|
3 3S 0.00000 0.00000 1.56730 0.55752 0.00000
|
||
|
4 4S 0.00000 0.00000 -1.18329 1.69490 0.00000
|
||
|
5 5S 0.00000 0.00000 0.19458 0.62049 0.00000
|
||
|
6 6PX 0.00000 0.16057 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.60372 0.00000 0.00000 0.00000 -0.41761
|
||
|
8 6PZ 0.00000 0.00000 -0.42047 -0.15738 0.00000
|
||
|
9 7PX 0.00000 -1.26069 0.00000 0.00000 0.00000
|
||
|
10 7PY 3.22871 0.00000 0.00000 0.00000 -0.74672
|
||
|
11 7PZ 0.00000 0.00000 -0.39566 0.54701 0.00000
|
||
|
12 8PX 0.00000 0.51338 0.00000 0.00000 0.00000
|
||
|
13 8PY 1.63805 0.00000 0.00000 0.00000 -2.51233
|
||
|
14 8PZ 0.00000 0.00000 -0.41486 -0.13243 0.00000
|
||
|
15 9PX 0.00000 0.02354 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.22397 0.00000 0.00000 0.00000 -0.27649
|
||
|
17 9PZ 0.00000 0.00000 -0.08674 -0.06923 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.53305 0.25461 0.00000
|
||
|
19 10D+1 0.00000 0.35578 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00508 0.00000 0.00000 0.00000 0.66846
|
||
|
21 10D+2 0.00000 0.00000 -0.95928 0.69317 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.79218 0.15551 0.00000
|
||
|
24 11D+1 0.00000 0.29708 0.00000 0.00000 0.00000
|
||
|
25 11D-1 -0.03242 0.00000 0.00000 0.00000 1.85712
|
||
|
26 11D+2 0.00000 0.00000 1.10033 0.60527 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.15081 0.11812 0.00000
|
||
|
29 12D+1 0.00000 -0.06858 0.00000 0.00000 0.00000
|
||
|
30 12D-1 -0.10289 0.00000 0.00000 0.00000 0.38035
|
||
|
31 12D+2 0.00000 0.00000 -0.01769 0.25045 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 -0.18743 -0.70923 0.00000
|
||
|
34 13F+1 0.00000 0.20091 0.00000 0.00000 0.00000
|
||
|
35 13F-1 -0.46698 0.00000 0.00000 0.00000 -1.44847
|
||
|
36 13F+2 0.00000 0.00000 -0.31568 -0.96850 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 1.36406 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.32950 0.00000 0.00000 0.00000 -0.72161
|
||
|
40 14F 0 0.00000 0.00000 -0.33549 0.00657 0.00000
|
||
|
41 14F+1 0.00000 -0.05176 0.00000 0.00000 0.00000
|
||
|
42 14F-1 -0.05602 0.00000 0.00000 0.00000 -0.43758
|
||
|
43 14F+2 0.00000 0.00000 -0.29255 -0.01394 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 -0.17244 0.00000 0.00000 0.00000
|
||
|
46 14F-3 -0.14194 0.00000 0.00000 0.00000 -0.17246
|
||
|
47 2 H 1S 0.65472 0.00000 0.56043 0.99070 -0.48137
|
||
|
48 2S -3.06521 0.00000 -0.32309 0.05277 2.15766
|
||
|
49 3S -2.69935 0.00000 0.13942 -1.39275 2.80731
|
||
|
50 4S -0.25010 0.00000 -0.02572 -0.12317 0.25561
|
||
|
51 5PX 0.00000 0.58688 0.00000 0.00000 0.00000
|
||
|
52 5PY -0.56017 0.00000 0.11083 -1.14881 -0.11522
|
||
|
53 5PZ 0.03712 0.00000 -0.32447 0.36295 -0.54726
|
||
|
54 6PX 0.00000 0.38899 0.00000 0.00000 0.00000
|
||
|
55 6PY 2.25693 0.00000 0.95557 1.01690 -1.58039
|
||
|
56 6PZ -1.28666 0.00000 0.06197 -0.46388 -0.77100
|
||
|
57 7PX 0.00000 -0.22841 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.87457 0.00000 -0.03498 0.68612 -0.63717
|
||
|
59 7PZ -0.28433 0.00000 0.34181 -0.20356 0.18296
|
||
|
60 8D 0 0.09040 0.00000 0.03482 -0.17840 -0.82936
|
||
|
61 8D+1 0.00000 0.59630 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.84950 0.00000 0.68080 -0.06275 0.49885
|
||
|
63 8D+2 0.34078 0.00000 0.66700 0.05542 -0.63937
|
||
|
64 8D-2 0.00000 -0.78312 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.10653 0.00000 0.11414 0.17371 -0.17654
|
||
|
66 9D+1 0.00000 -0.10212 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.25365 0.00000 -0.26598 0.42223 0.02190
|
||
|
68 9D+2 0.46627 0.00000 0.14294 0.36060 -0.07876
|
||
|
69 9D-2 0.00000 -0.01425 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S -0.65472 0.00000 0.56043 0.99070 0.48137
|
||
|
71 2S 3.06521 0.00000 -0.32309 0.05277 -2.15766
|
||
|
72 3S 2.69935 0.00000 0.13942 -1.39275 -2.80731
|
||
|
73 4S 0.25010 0.00000 -0.02572 -0.12317 -0.25561
|
||
|
74 5PX 0.00000 0.58688 0.00000 0.00000 0.00000
|
||
|
75 5PY -0.56017 0.00000 -0.11083 1.14881 -0.11522
|
||
|
76 5PZ -0.03712 0.00000 -0.32447 0.36295 0.54726
|
||
|
77 6PX 0.00000 0.38899 0.00000 0.00000 0.00000
|
||
|
78 6PY 2.25693 0.00000 -0.95557 -1.01690 -1.58039
|
||
|
79 6PZ 1.28666 0.00000 0.06197 -0.46388 0.77100
|
||
|
80 7PX 0.00000 -0.22841 0.00000 0.00000 0.00000
|
||
|
81 7PY 0.87457 0.00000 0.03498 -0.68612 -0.63717
|
||
|
82 7PZ 0.28433 0.00000 0.34181 -0.20356 -0.18296
|
||
|
83 8D 0 -0.09040 0.00000 0.03482 -0.17840 0.82936
|
||
|
84 8D+1 0.00000 0.59630 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.84950 0.00000 -0.68080 0.06275 0.49885
|
||
|
86 8D+2 -0.34078 0.00000 0.66700 0.05542 0.63937
|
||
|
87 8D-2 0.00000 0.78312 0.00000 0.00000 0.00000
|
||
|
88 9D 0 -0.10653 0.00000 0.11414 0.17371 0.17654
|
||
|
89 9D+1 0.00000 -0.10212 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.25365 0.00000 0.26598 -0.42223 0.02190
|
||
|
91 9D+2 -0.46627 0.00000 0.14294 0.36060 0.07876
|
||
|
92 9D-2 0.00000 0.01425 0.00000 0.00000 0.00000
|
||
|
91 92
|
||
|
(B2)--V (A1)--V
|
||
|
Eigenvalues -- 6.35522 14.79018
|
||
|
1 1 C 1S 0.00000 2.53446
|
||
|
2 2S 0.00000 13.03551
|
||
|
3 3S 0.00000 -2.07475
|
||
|
4 4S 0.00000 16.92723
|
||
|
5 5S 0.00000 1.81489
|
||
|
6 6PX 0.00000 0.00000
|
||
|
7 6PY -0.41252 0.00000
|
||
|
8 6PZ 0.00000 0.12996
|
||
|
9 7PX 0.00000 0.00000
|
||
|
10 7PY 13.89222 0.00000
|
||
|
11 7PZ 0.00000 -4.64640
|
||
|
12 8PX 0.00000 0.00000
|
||
|
13 8PY 8.54219 0.00000
|
||
|
14 8PZ 0.00000 -2.25164
|
||
|
15 9PX 0.00000 0.00000
|
||
|
16 9PY 0.39860 0.00000
|
||
|
17 9PZ 0.00000 -0.02036
|
||
|
18 10D 0 0.00000 -0.30529
|
||
|
19 10D+1 0.00000 0.00000
|
||
|
20 10D-1 -1.35419 0.00000
|
||
|
21 10D+2 0.00000 -0.93843
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -1.56239
|
||
|
24 11D+1 0.00000 0.00000
|
||
|
25 11D-1 -3.73909 0.00000
|
||
|
26 11D+2 0.00000 -3.85678
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 12D 0 0.00000 -0.10362
|
||
|
29 12D+1 0.00000 0.00000
|
||
|
30 12D-1 -1.04749 0.00000
|
||
|
31 12D+2 0.00000 -0.27138
|
||
|
32 12D-2 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.41419
|
||
|
34 13F+1 0.00000 0.00000
|
||
|
35 13F-1 -0.62103 0.00000
|
||
|
36 13F+2 0.00000 0.60467
|
||
|
37 13F-2 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000
|
||
|
39 13F-3 -1.23007 0.00000
|
||
|
40 14F 0 0.00000 0.25475
|
||
|
41 14F+1 0.00000 0.00000
|
||
|
42 14F-1 0.01201 0.00000
|
||
|
43 14F+2 0.00000 0.37196
|
||
|
44 14F-2 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000
|
||
|
46 14F-3 -0.40187 0.00000
|
||
|
47 2 H 1S -0.22153 0.18249
|
||
|
48 2S -11.89608 -9.99119
|
||
|
49 3S -8.83357 -6.37339
|
||
|
50 4S -0.46255 -0.30552
|
||
|
51 5PX 0.00000 0.00000
|
||
|
52 5PY 0.93439 0.38221
|
||
|
53 5PZ -0.68856 -0.07487
|
||
|
54 6PX 0.00000 0.00000
|
||
|
55 6PY 5.34294 4.76470
|
||
|
56 6PZ -2.24006 -2.31315
|
||
|
57 7PX 0.00000 0.00000
|
||
|
58 7PY 2.34666 2.09783
|
||
|
59 7PZ -0.73317 -0.97940
|
||
|
60 8D 0 0.07798 0.29624
|
||
|
61 8D+1 0.00000 0.00000
|
||
|
62 8D-1 0.92960 0.50096
|
||
|
63 8D+2 0.85323 0.64631
|
||
|
64 8D-2 0.00000 0.00000
|
||
|
65 9D 0 0.28887 0.14191
|
||
|
66 9D+1 0.00000 0.00000
|
||
|
67 9D-1 0.46183 0.70633
|
||
|
68 9D+2 0.50598 0.67615
|
||
|
69 9D-2 0.00000 0.00000
|
||
|
70 3 H 1S 0.22153 0.18249
|
||
|
71 2S 11.89608 -9.99119
|
||
|
72 3S 8.83357 -6.37339
|
||
|
73 4S 0.46255 -0.30552
|
||
|
74 5PX 0.00000 0.00000
|
||
|
75 5PY 0.93439 -0.38221
|
||
|
76 5PZ 0.68856 -0.07487
|
||
|
77 6PX 0.00000 0.00000
|
||
|
78 6PY 5.34294 -4.76470
|
||
|
79 6PZ 2.24006 -2.31315
|
||
|
80 7PX 0.00000 0.00000
|
||
|
81 7PY 2.34666 -2.09783
|
||
|
82 7PZ 0.73317 -0.97940
|
||
|
83 8D 0 -0.07798 0.29624
|
||
|
84 8D+1 0.00000 0.00000
|
||
|
85 8D-1 0.92960 -0.50096
|
||
|
86 8D+2 -0.85323 0.64631
|
||
|
87 8D-2 0.00000 0.00000
|
||
|
88 9D 0 -0.28887 0.14191
|
||
|
89 9D+1 0.00000 0.00000
|
||
|
90 9D-1 0.46183 -0.70633
|
||
|
91 9D+2 -0.50598 0.67615
|
||
|
92 9D-2 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 0.99501
|
||
|
2 2S -0.10214 0.24315
|
||
|
3 3S 0.01904 0.05477 0.01425
|
||
|
4 4S -0.06459 0.21239 0.04919 0.18750
|
||
|
5 5S -0.00336 0.01708 0.00413 0.01558 0.00145
|
||
|
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 -0.01238 0.03811 0.01086 0.04420 0.00727
|
||
|
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 -0.01884 0.05409 0.01541 0.06294 0.01041
|
||
|
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 -0.01396 0.03692 0.01043 0.04275 0.00703
|
||
|
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 -0.00116 0.00275 0.00072 0.00292 0.00041
|
||
|
18 10D 0 -0.00008 -0.00029 -0.00001 0.00009 0.00012
|
||
|
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 0.00088 -0.00354 -0.00070 -0.00249 0.00001
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00124 -0.00279 -0.00045 -0.00152 0.00019
|
||
|
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 0.00380 -0.01066 -0.00213 -0.00781 -0.00011
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00100 -0.00391 -0.00095 -0.00364 -0.00037
|
||
|
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 0.00072 -0.00411 -0.00095 -0.00352 -0.00025
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.00023 0.00140 0.00033 0.00120 0.00009
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 -0.00037 0.00216 0.00050 0.00185 0.00013
|
||
|
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 -0.00132 0.00315 0.00070 0.00272 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 -0.00162 0.00397 0.00089 0.00343 0.00026
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S -0.01550 0.03843 0.00799 0.03004 0.00120
|
||
|
48 2S -0.01292 0.02518 0.00473 0.01766 -0.00005
|
||
|
49 3S 0.00357 -0.02966 -0.00732 -0.02737 -0.00264
|
||
|
50 4S 0.00028 -0.00195 -0.00047 -0.00174 -0.00015
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00170 -0.00355 -0.00072 -0.00276 -0.00011
|
||
|
53 5PZ -0.00110 0.00264 0.00061 0.00240 0.00022
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00080 0.00111 0.00029 0.00091 0.00005
|
||
|
56 6PZ -0.00090 0.00199 0.00061 0.00257 0.00049
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY -0.00040 0.00520 0.00112 0.00390 0.00008
|
||
|
59 7PZ 0.00111 -0.00566 -0.00133 -0.00499 -0.00041
|
||
|
60 8D 0 0.00010 0.00018 0.00006 0.00023 0.00004
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00046 -0.00075 -0.00017 -0.00071 -0.00008
|
||
|
63 8D+2 0.00044 -0.00040 -0.00007 -0.00028 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 -0.00005 0.00034 0.00008 0.00031 0.00003
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 -0.00040 0.00103 0.00020 0.00070 -0.00001
|
||
|
68 9D+2 0.00022 0.00006 0.00000 -0.00005 -0.00004
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S -0.01550 0.03843 0.00799 0.03004 0.00120
|
||
|
71 2S -0.01292 0.02518 0.00473 0.01766 -0.00005
|
||
|
72 3S 0.00357 -0.02966 -0.00732 -0.02737 -0.00264
|
||
|
73 4S 0.00028 -0.00195 -0.00047 -0.00174 -0.00015
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PY -0.00170 0.00355 0.00072 0.00276 0.00011
|
||
|
76 5PZ -0.00110 0.00264 0.00061 0.00240 0.00022
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 6PY -0.00080 -0.00111 -0.00029 -0.00091 -0.00005
|
||
|
79 6PZ -0.00090 0.00199 0.00061 0.00257 0.00049
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 7PY 0.00040 -0.00520 -0.00112 -0.00390 -0.00008
|
||
|
82 7PZ 0.00111 -0.00566 -0.00133 -0.00499 -0.00041
|
||
|
83 8D 0 0.00010 0.00018 0.00006 0.00023 0.00004
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 -0.00046 0.00075 0.00017 0.00071 0.00008
|
||
|
86 8D+2 0.00044 -0.00040 -0.00007 -0.00028 0.00000
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 -0.00005 0.00034 0.00008 0.00031 0.00003
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00040 -0.00103 -0.00020 -0.00070 0.00001
|
||
|
91 9D+2 0.00022 0.00006 0.00000 -0.00005 -0.00004
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.10775
|
||
|
7 6PY 0.00000 0.05809
|
||
|
8 6PZ 0.00000 0.00000 0.09327
|
||
|
9 7PX 0.15355 0.00000 0.00000 0.21880
|
||
|
10 7PY 0.00000 0.07624 0.00000 0.00000 0.10007
|
||
|
11 7PZ 0.00000 0.00000 0.13420 0.00000 0.00000
|
||
|
12 8PX 0.11323 0.00000 0.00000 0.16135 0.00000
|
||
|
13 8PY 0.00000 0.05841 0.00000 0.00000 0.07667
|
||
|
14 8PZ 0.00000 0.00000 0.09017 0.00000 0.00000
|
||
|
15 9PX 0.00864 0.00000 0.00000 0.01232 0.00000
|
||
|
16 9PY 0.00000 0.00264 0.00000 0.00000 0.00346
|
||
|
17 9PZ 0.00000 0.00000 0.00463 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00273 0.00000 0.00000
|
||
|
19 10D+1 0.00127 0.00000 0.00000 0.00181 0.00000
|
||
|
20 10D-1 0.00000 -0.00380 0.00000 0.00000 -0.00499
|
||
|
21 10D+2 0.00000 0.00000 0.00446 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00694 0.00000 0.00000
|
||
|
24 11D+1 0.00351 0.00000 0.00000 0.00500 0.00000
|
||
|
25 11D-1 0.00000 -0.00897 0.00000 0.00000 -0.01178
|
||
|
26 11D+2 0.00000 0.00000 0.01058 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 -0.00230 0.00000 0.00000
|
||
|
29 12D+1 -0.00014 0.00000 0.00000 -0.00020 0.00000
|
||
|
30 12D-1 0.00000 -0.00595 0.00000 0.00000 -0.00781
|
||
|
31 12D+2 0.00000 0.00000 0.00015 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
34 13F+1 0.00016 0.00000 0.00000 0.00023 0.00000
|
||
|
35 13F-1 0.00000 -0.00020 0.00000 0.00000 -0.00026
|
||
|
36 13F+2 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00058 0.00000 0.00000 0.00083 0.00000
|
||
|
39 13F-3 0.00000 -0.00085 0.00000 0.00000 -0.00112
|
||
|
40 14F 0 0.00000 0.00000 0.00025 0.00000 0.00000
|
||
|
41 14F+1 0.00040 0.00000 0.00000 0.00057 0.00000
|
||
|
42 14F-1 0.00000 0.00022 0.00000 0.00000 0.00029
|
||
|
43 14F+2 0.00000 0.00000 0.00030 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00155 0.00000 0.00000 0.00221 0.00000
|
||
|
46 14F-3 0.00000 -0.00143 0.00000 0.00000 -0.00188
|
||
|
47 2 H 1S 0.00000 0.03576 -0.02259 0.00000 0.04694
|
||
|
48 2S 0.00000 0.04384 -0.03059 0.00000 0.05754
|
||
|
49 3S 0.00000 -0.01511 -0.01464 0.00000 -0.01984
|
||
|
50 4S 0.00000 -0.00187 -0.00047 0.00000 -0.00245
|
||
|
51 5PX 0.00266 0.00000 0.00000 0.00379 0.00000
|
||
|
52 5PY 0.00000 -0.00272 0.00214 0.00000 -0.00357
|
||
|
53 5PZ 0.00000 0.00150 0.00115 0.00000 0.00197
|
||
|
54 6PX 0.00898 0.00000 0.00000 0.01279 0.00000
|
||
|
55 6PY 0.00000 0.00076 -0.00054 0.00000 0.00100
|
||
|
56 6PZ 0.00000 0.00119 0.00699 0.00000 0.00156
|
||
|
57 7PX 0.00212 0.00000 0.00000 0.00303 0.00000
|
||
|
58 7PY 0.00000 0.00750 -0.00476 0.00000 0.00985
|
||
|
59 7PZ 0.00000 -0.00193 -0.00103 0.00000 -0.00253
|
||
|
60 8D 0 0.00000 -0.00008 0.00059 0.00000 -0.00011
|
||
|
61 8D+1 0.00047 0.00000 0.00000 0.00067 0.00000
|
||
|
62 8D-1 0.00000 -0.00058 -0.00063 0.00000 -0.00076
|
||
|
63 8D+2 0.00000 -0.00041 0.00043 0.00000 -0.00054
|
||
|
64 8D-2 -0.00120 0.00000 0.00000 -0.00171 0.00000
|
||
|
65 9D 0 0.00000 0.00041 0.00013 0.00000 0.00054
|
||
|
66 9D+1 0.00076 0.00000 0.00000 0.00108 0.00000
|
||
|
67 9D-1 0.00000 -0.00001 -0.00146 0.00000 -0.00001
|
||
|
68 9D+2 0.00000 0.00066 -0.00086 0.00000 0.00087
|
||
|
69 9D-2 -0.00102 0.00000 0.00000 -0.00146 0.00000
|
||
|
70 3 H 1S 0.00000 -0.03576 -0.02259 0.00000 -0.04694
|
||
|
71 2S 0.00000 -0.04384 -0.03059 0.00000 -0.05754
|
||
|
72 3S 0.00000 0.01511 -0.01464 0.00000 0.01984
|
||
|
73 4S 0.00000 0.00187 -0.00047 0.00000 0.00245
|
||
|
74 5PX 0.00266 0.00000 0.00000 0.00379 0.00000
|
||
|
75 5PY 0.00000 -0.00272 -0.00214 0.00000 -0.00357
|
||
|
76 5PZ 0.00000 -0.00150 0.00115 0.00000 -0.00197
|
||
|
77 6PX 0.00898 0.00000 0.00000 0.01279 0.00000
|
||
|
78 6PY 0.00000 0.00076 0.00054 0.00000 0.00100
|
||
|
79 6PZ 0.00000 -0.00119 0.00699 0.00000 -0.00156
|
||
|
80 7PX 0.00212 0.00000 0.00000 0.00303 0.00000
|
||
|
81 7PY 0.00000 0.00750 0.00476 0.00000 0.00985
|
||
|
82 7PZ 0.00000 0.00193 -0.00103 0.00000 0.00253
|
||
|
83 8D 0 0.00000 0.00008 0.00059 0.00000 0.00011
|
||
|
84 8D+1 0.00047 0.00000 0.00000 0.00067 0.00000
|
||
|
85 8D-1 0.00000 -0.00058 0.00063 0.00000 -0.00076
|
||
|
86 8D+2 0.00000 0.00041 0.00043 0.00000 0.00054
|
||
|
87 8D-2 0.00120 0.00000 0.00000 0.00171 0.00000
|
||
|
88 9D 0 0.00000 -0.00041 0.00013 0.00000 -0.00054
|
||
|
89 9D+1 0.00076 0.00000 0.00000 0.00108 0.00000
|
||
|
90 9D-1 0.00000 -0.00001 0.00146 0.00000 -0.00001
|
||
|
91 9D+2 0.00000 -0.00066 -0.00086 0.00000 -0.00087
|
||
|
92 9D-2 0.00102 0.00000 0.00000 0.00146 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.19308
|
||
|
12 8PX 0.00000 0.11898
|
||
|
13 8PY 0.00000 0.00000 0.05873
|
||
|
14 8PZ 0.12974 0.00000 0.00000 0.08718
|
||
|
15 9PX 0.00000 0.00908 0.00000 0.00000 0.00069
|
||
|
16 9PY 0.00000 0.00000 0.00265 0.00000 0.00000
|
||
|
17 9PZ 0.00665 0.00000 0.00000 0.00447 0.00000
|
||
|
18 10D 0 0.00393 0.00000 0.00000 0.00264 0.00000
|
||
|
19 10D+1 0.00000 0.00133 0.00000 0.00000 0.00010
|
||
|
20 10D-1 0.00000 0.00000 -0.00382 0.00000 0.00000
|
||
|
21 10D+2 0.00643 0.00000 0.00000 0.00431 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.01001 0.00000 0.00000 0.00671 0.00000
|
||
|
24 11D+1 0.00000 0.00369 0.00000 0.00000 0.00028
|
||
|
25 11D-1 0.00000 0.00000 -0.00902 0.00000 0.00000
|
||
|
26 11D+2 0.01528 0.00000 0.00000 0.01023 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.00329 0.00000 0.00000 -0.00222 0.00000
|
||
|
29 12D+1 0.00000 -0.00015 0.00000 0.00000 -0.00001
|
||
|
30 12D-1 0.00000 0.00000 -0.00599 0.00000 0.00000
|
||
|
31 12D+2 0.00023 0.00000 0.00000 0.00015 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00001 0.00000 0.00000 0.00001 0.00000
|
||
|
34 13F+1 0.00000 0.00017 0.00000 0.00000 0.00001
|
||
|
35 13F-1 0.00000 0.00000 -0.00020 0.00000 0.00000
|
||
|
36 13F+2 -0.00005 0.00000 0.00000 -0.00003 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00061 0.00000 0.00000 0.00005
|
||
|
39 13F-3 0.00000 0.00000 -0.00086 0.00000 0.00000
|
||
|
40 14F 0 0.00036 0.00000 0.00000 0.00025 0.00000
|
||
|
41 14F+1 0.00000 0.00042 0.00000 0.00000 0.00003
|
||
|
42 14F-1 0.00000 0.00000 0.00022 0.00000 0.00000
|
||
|
43 14F+2 0.00041 0.00000 0.00000 0.00029 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00163 0.00000 0.00000 0.00012
|
||
|
46 14F-3 0.00000 0.00000 -0.00144 0.00000 0.00000
|
||
|
47 2 H 1S -0.03266 0.00000 0.03596 -0.02183 0.00000
|
||
|
48 2S -0.04413 0.00000 0.04408 -0.02956 0.00000
|
||
|
49 3S -0.02097 0.00000 -0.01520 -0.01414 0.00000
|
||
|
50 4S -0.00067 0.00000 -0.00188 -0.00045 0.00000
|
||
|
51 5PX 0.00000 0.00280 0.00000 0.00000 0.00021
|
||
|
52 5PY 0.00309 0.00000 -0.00274 0.00206 0.00000
|
||
|
53 5PZ 0.00165 0.00000 0.00151 0.00111 0.00000
|
||
|
54 6PX 0.00000 0.00943 0.00000 0.00000 0.00072
|
||
|
55 6PY -0.00078 0.00000 0.00077 -0.00052 0.00000
|
||
|
56 6PZ 0.01006 0.00000 0.00119 0.00676 0.00000
|
||
|
57 7PX 0.00000 0.00223 0.00000 0.00000 0.00017
|
||
|
58 7PY -0.00688 0.00000 0.00754 -0.00460 0.00000
|
||
|
59 7PZ -0.00146 0.00000 -0.00194 -0.00100 0.00000
|
||
|
60 8D 0 0.00085 0.00000 -0.00008 0.00057 0.00000
|
||
|
61 8D+1 0.00000 0.00049 0.00000 0.00000 0.00004
|
||
|
62 8D-1 -0.00091 0.00000 -0.00058 -0.00061 0.00000
|
||
|
63 8D+2 0.00062 0.00000 -0.00042 0.00041 0.00000
|
||
|
64 8D-2 0.00000 -0.00126 0.00000 0.00000 -0.00010
|
||
|
65 9D 0 0.00018 0.00000 0.00042 0.00012 0.00000
|
||
|
66 9D+1 0.00000 0.00080 0.00000 0.00000 0.00006
|
||
|
67 9D-1 -0.00210 0.00000 -0.00001 -0.00141 0.00000
|
||
|
68 9D+2 -0.00124 0.00000 0.00067 -0.00083 0.00000
|
||
|
69 9D-2 0.00000 -0.00108 0.00000 0.00000 -0.00008
|
||
|
70 3 H 1S -0.03266 0.00000 -0.03596 -0.02183 0.00000
|
||
|
71 2S -0.04413 0.00000 -0.04408 -0.02956 0.00000
|
||
|
72 3S -0.02097 0.00000 0.01520 -0.01414 0.00000
|
||
|
73 4S -0.00067 0.00000 0.00188 -0.00045 0.00000
|
||
|
74 5PX 0.00000 0.00280 0.00000 0.00000 0.00021
|
||
|
75 5PY -0.00309 0.00000 -0.00274 -0.00206 0.00000
|
||
|
76 5PZ 0.00165 0.00000 -0.00151 0.00111 0.00000
|
||
|
77 6PX 0.00000 0.00943 0.00000 0.00000 0.00072
|
||
|
78 6PY 0.00078 0.00000 0.00077 0.00052 0.00000
|
||
|
79 6PZ 0.01006 0.00000 -0.00119 0.00676 0.00000
|
||
|
80 7PX 0.00000 0.00223 0.00000 0.00000 0.00017
|
||
|
81 7PY 0.00688 0.00000 0.00754 0.00460 0.00000
|
||
|
82 7PZ -0.00146 0.00000 0.00194 -0.00100 0.00000
|
||
|
83 8D 0 0.00085 0.00000 0.00008 0.00057 0.00000
|
||
|
84 8D+1 0.00000 0.00049 0.00000 0.00000 0.00004
|
||
|
85 8D-1 0.00091 0.00000 -0.00058 0.00061 0.00000
|
||
|
86 8D+2 0.00062 0.00000 0.00042 0.00041 0.00000
|
||
|
87 8D-2 0.00000 0.00126 0.00000 0.00000 0.00010
|
||
|
88 9D 0 0.00018 0.00000 -0.00042 0.00012 0.00000
|
||
|
89 9D+1 0.00000 0.00080 0.00000 0.00000 0.00006
|
||
|
90 9D-1 0.00210 0.00000 -0.00001 0.00141 0.00000
|
||
|
91 9D+2 -0.00124 0.00000 -0.00067 -0.00083 0.00000
|
||
|
92 9D-2 0.00000 0.00108 0.00000 0.00000 0.00008
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00012
|
||
|
17 9PZ 0.00000 0.00023
|
||
|
18 10D 0 0.00000 0.00013 0.00009
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00001
|
||
|
20 10D-1 -0.00017 0.00000 0.00000 0.00000 0.00025
|
||
|
21 10D+2 0.00000 0.00020 0.00016 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00032 0.00024 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00004 0.00000
|
||
|
25 11D-1 -0.00041 0.00000 0.00000 0.00000 0.00059
|
||
|
26 11D+2 0.00000 0.00047 0.00040 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 -0.00013 -0.00005 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 -0.00027 0.00000 0.00000 0.00000 0.00039
|
||
|
31 12D+2 0.00000 -0.00001 0.00003 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00001 -0.00001 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 -0.00001 0.00000 0.00000 0.00000 0.00001
|
||
|
36 13F+2 0.00000 0.00001 -0.00001 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
39 13F-3 -0.00004 0.00000 0.00000 0.00000 0.00006
|
||
|
40 14F 0 0.00000 0.00002 -0.00001 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00001 0.00000 0.00000 0.00000 -0.00001
|
||
|
43 14F+2 0.00000 0.00003 -0.00002 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
46 14F-3 -0.00007 0.00000 0.00000 0.00000 0.00009
|
||
|
47 2 H 1S 0.00162 -0.00094 -0.00095 0.00000 -0.00234
|
||
|
48 2S 0.00199 -0.00137 -0.00113 0.00000 -0.00287
|
||
|
49 3S -0.00069 -0.00081 -0.00028 0.00000 0.00099
|
||
|
50 4S -0.00008 -0.00003 0.00000 0.00000 0.00012
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
52 5PY -0.00012 0.00009 0.00009 0.00000 0.00018
|
||
|
53 5PZ 0.00007 0.00007 0.00002 0.00000 -0.00010
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00011 0.00000
|
||
|
55 6PY 0.00003 -0.00002 -0.00002 0.00000 -0.00005
|
||
|
56 6PZ 0.00005 0.00034 0.00021 0.00000 -0.00008
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
58 7PY 0.00034 -0.00021 -0.00018 0.00000 -0.00049
|
||
|
59 7PZ -0.00009 -0.00007 0.00000 0.00000 0.00013
|
||
|
60 8D 0 0.00000 0.00003 0.00002 0.00000 0.00001
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
62 8D-1 -0.00003 -0.00003 -0.00002 0.00000 0.00004
|
||
|
63 8D+2 -0.00002 0.00002 0.00002 0.00000 0.00003
|
||
|
64 8D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
65 9D 0 0.00002 0.00001 0.00000 0.00000 -0.00003
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
67 9D-1 0.00000 -0.00007 -0.00005 0.00000 0.00000
|
||
|
68 9D+2 0.00003 -0.00004 -0.00003 0.00000 -0.00004
|
||
|
69 9D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
70 3 H 1S -0.00162 -0.00094 -0.00095 0.00000 0.00234
|
||
|
71 2S -0.00199 -0.00137 -0.00113 0.00000 0.00287
|
||
|
72 3S 0.00069 -0.00081 -0.00028 0.00000 -0.00099
|
||
|
73 4S 0.00008 -0.00003 0.00000 0.00000 -0.00012
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
75 5PY -0.00012 -0.00009 -0.00009 0.00000 0.00018
|
||
|
76 5PZ -0.00007 0.00007 0.00002 0.00000 0.00010
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00011 0.00000
|
||
|
78 6PY 0.00003 0.00002 0.00002 0.00000 -0.00005
|
||
|
79 6PZ -0.00005 0.00034 0.00021 0.00000 0.00008
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
81 7PY 0.00034 0.00021 0.00018 0.00000 -0.00049
|
||
|
82 7PZ 0.00009 -0.00007 0.00000 0.00000 -0.00013
|
||
|
83 8D 0 0.00000 0.00003 0.00002 0.00000 -0.00001
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
85 8D-1 -0.00003 0.00003 0.00002 0.00000 0.00004
|
||
|
86 8D+2 0.00002 0.00002 0.00002 0.00000 -0.00003
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
88 9D 0 -0.00002 0.00001 0.00000 0.00000 0.00003
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
90 9D-1 0.00000 0.00007 0.00005 0.00000 0.00000
|
||
|
91 9D+2 -0.00003 -0.00004 -0.00003 0.00000 0.00004
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00034
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00046 0.00000 0.00066
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00011
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00139
|
||
|
26 11D+2 0.00086 0.00000 0.00116 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 -0.00004 0.00000 -0.00010 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 0.00092
|
||
|
31 12D+2 0.00011 0.00000 0.00011 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.00003 0.00000 -0.00003 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 0.00003
|
||
|
36 13F+2 -0.00005 0.00000 -0.00006 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00013
|
||
|
40 14F 0 -0.00006 0.00000 -0.00006 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
43 14F+2 -0.00008 0.00000 -0.00007 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 0.00005 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00022
|
||
|
47 2 H 1S -0.00220 0.00000 -0.00286 0.00000 -0.00553
|
||
|
48 2S -0.00235 0.00000 -0.00321 0.00000 -0.00677
|
||
|
49 3S -0.00013 0.00000 -0.00050 0.00000 0.00234
|
||
|
50 4S 0.00002 0.00000 0.00001 0.00000 0.00029
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00009 0.00000
|
||
|
52 5PY 0.00021 0.00000 0.00027 0.00000 0.00042
|
||
|
53 5PZ 0.00000 0.00000 0.00003 0.00000 -0.00023
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00029 0.00000
|
||
|
55 6PY -0.00006 0.00000 -0.00007 0.00000 -0.00012
|
||
|
56 6PZ 0.00035 0.00000 0.00054 0.00000 -0.00018
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00007 0.00000
|
||
|
58 7PY -0.00040 0.00000 -0.00053 0.00000 -0.00116
|
||
|
59 7PZ 0.00008 0.00000 0.00005 0.00000 0.00030
|
||
|
60 8D 0 0.00003 0.00000 0.00005 0.00000 0.00001
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
62 8D-1 -0.00002 0.00000 -0.00003 0.00000 0.00009
|
||
|
63 8D+2 0.00003 0.00000 0.00005 0.00000 0.00006
|
||
|
64 8D-2 0.00000 0.00000 0.00000 -0.00004 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00006
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
67 9D-1 -0.00011 0.00000 -0.00015 0.00000 0.00000
|
||
|
68 9D+2 -0.00005 0.00000 -0.00007 0.00000 -0.00010
|
||
|
69 9D-2 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
70 3 H 1S -0.00220 0.00000 -0.00286 0.00000 0.00553
|
||
|
71 2S -0.00235 0.00000 -0.00321 0.00000 0.00677
|
||
|
72 3S -0.00013 0.00000 -0.00050 0.00000 -0.00234
|
||
|
73 4S 0.00002 0.00000 0.00001 0.00000 -0.00029
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00009 0.00000
|
||
|
75 5PY -0.00021 0.00000 -0.00027 0.00000 0.00042
|
||
|
76 5PZ 0.00000 0.00000 0.00003 0.00000 0.00023
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00029 0.00000
|
||
|
78 6PY 0.00006 0.00000 0.00007 0.00000 -0.00012
|
||
|
79 6PZ 0.00035 0.00000 0.00054 0.00000 0.00018
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00007 0.00000
|
||
|
81 7PY 0.00040 0.00000 0.00053 0.00000 -0.00116
|
||
|
82 7PZ 0.00008 0.00000 0.00005 0.00000 -0.00030
|
||
|
83 8D 0 0.00003 0.00000 0.00005 0.00000 -0.00001
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
85 8D-1 0.00002 0.00000 0.00003 0.00000 0.00009
|
||
|
86 8D+2 0.00003 0.00000 0.00005 0.00000 -0.00006
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00004 0.00000
|
||
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00006
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
90 9D-1 0.00011 0.00000 0.00015 0.00000 0.00000
|
||
|
91 9D+2 -0.00005 0.00000 -0.00007 0.00000 0.00010
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00219
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 12D 0 -0.00006 0.00000 0.00010
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00061
|
||
|
31 12D+2 0.00029 0.00000 0.00005 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.00009 0.00000 -0.00002 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 0.00002
|
||
|
36 13F+2 -0.00015 0.00000 -0.00003 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 0.00009
|
||
|
40 14F 0 -0.00017 0.00000 -0.00005 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 -0.00002
|
||
|
43 14F+2 -0.00022 0.00000 -0.00006 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 0.00015
|
||
|
47 2 H 1S -0.00570 0.00000 -0.00007 0.00000 -0.00366
|
||
|
48 2S -0.00595 0.00000 0.00026 0.00000 -0.00449
|
||
|
49 3S -0.00009 0.00000 0.00068 0.00000 0.00155
|
||
|
50 4S 0.00006 0.00000 0.00003 0.00000 0.00019
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00053 0.00000 0.00001 0.00000 0.00028
|
||
|
53 5PZ -0.00001 0.00000 -0.00006 0.00000 -0.00015
|
||
|
54 6PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
55 6PY -0.00015 0.00000 0.00000 0.00000 -0.00008
|
||
|
56 6PZ 0.00085 0.00000 -0.00016 0.00000 -0.00012
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY -0.00101 0.00000 0.00002 0.00000 -0.00077
|
||
|
59 7PZ 0.00023 0.00000 0.00009 0.00000 0.00020
|
||
|
60 8D 0 0.00007 0.00000 -0.00001 0.00000 0.00001
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 -0.00004 0.00000 0.00002 0.00000 0.00006
|
||
|
63 8D+2 0.00009 0.00000 0.00000 0.00000 0.00004
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 -0.00001 0.00000 -0.00004
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 -0.00027 0.00000 0.00001 0.00000 0.00000
|
||
|
68 9D+2 -0.00013 0.00000 0.00002 0.00000 -0.00007
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S -0.00570 0.00000 -0.00007 0.00000 0.00366
|
||
|
71 2S -0.00595 0.00000 0.00026 0.00000 0.00449
|
||
|
72 3S -0.00009 0.00000 0.00068 0.00000 -0.00155
|
||
|
73 4S 0.00006 0.00000 0.00003 0.00000 -0.00019
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PY -0.00053 0.00000 -0.00001 0.00000 0.00028
|
||
|
76 5PZ -0.00001 0.00000 -0.00006 0.00000 0.00015
|
||
|
77 6PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
78 6PY 0.00015 0.00000 0.00000 0.00000 -0.00008
|
||
|
79 6PZ 0.00085 0.00000 -0.00016 0.00000 0.00012
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 7PY 0.00101 0.00000 -0.00002 0.00000 -0.00077
|
||
|
82 7PZ 0.00023 0.00000 0.00009 0.00000 -0.00020
|
||
|
83 8D 0 0.00007 0.00000 -0.00001 0.00000 -0.00001
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.00004 0.00000 -0.00002 0.00000 0.00006
|
||
|
86 8D+2 0.00009 0.00000 0.00000 0.00000 -0.00004
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 0.00000 0.00000 -0.00001 0.00000 0.00004
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00027 0.00000 -0.00001 0.00000 0.00000
|
||
|
91 9D+2 -0.00013 0.00000 0.00002 0.00000 0.00007
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 12D+2 0.00008
|
||
|
32 12D-2 0.00000 0.00000
|
||
|
33 13F 0 -0.00003 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 -0.00004 0.00000 0.00001 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.00006 0.00000 0.00002 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 -0.00007 0.00000 0.00002 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S -0.00091 0.00000 0.00029 0.00000 -0.00012
|
||
|
48 2S -0.00074 0.00000 0.00023 0.00000 -0.00015
|
||
|
49 3S 0.00042 0.00000 -0.00015 0.00000 0.00005
|
||
|
50 4S 0.00003 0.00000 -0.00001 0.00000 0.00001
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00008 0.00000 -0.00003 0.00000 0.00001
|
||
|
53 5PZ -0.00004 0.00000 0.00001 0.00000 -0.00001
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
55 6PY -0.00003 0.00000 0.00001 0.00000 0.00000
|
||
|
56 6PZ 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY -0.00014 0.00000 0.00004 0.00000 -0.00003
|
||
|
59 7PZ 0.00010 0.00000 -0.00003 0.00000 0.00001
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 -0.00003 0.00000 0.00001 0.00000 0.00000
|
||
|
68 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S -0.00091 0.00000 0.00029 0.00000 0.00012
|
||
|
71 2S -0.00074 0.00000 0.00023 0.00000 0.00015
|
||
|
72 3S 0.00042 0.00000 -0.00015 0.00000 -0.00005
|
||
|
73 4S 0.00003 0.00000 -0.00001 0.00000 -0.00001
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PY -0.00008 0.00000 0.00003 0.00000 0.00001
|
||
|
76 5PZ -0.00004 0.00000 0.00001 0.00000 0.00001
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
78 6PY 0.00003 0.00000 -0.00001 0.00000 0.00000
|
||
|
79 6PZ 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 7PY 0.00014 0.00000 -0.00004 0.00000 -0.00003
|
||
|
82 7PZ 0.00010 0.00000 -0.00003 0.00000 -0.00001
|
||
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
86 8D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00003 0.00000 -0.00001 0.00000 0.00000
|
||
|
91 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 13F+2 0.00002
|
||
|
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 0.00003 0.00000 0.00000 0.00000 0.00004
|
||
|
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 0.00004 0.00000 0.00000 0.00000 0.00005
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
47 2 H 1S 0.00046 0.00000 0.00000 -0.00053 0.00058
|
||
|
48 2S 0.00037 0.00000 0.00000 -0.00065 0.00042
|
||
|
49 3S -0.00023 0.00000 0.00000 0.00022 -0.00036
|
||
|
50 4S -0.00002 0.00000 0.00000 0.00003 -0.00002
|
||
|
51 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
52 5PY -0.00004 0.00000 0.00000 0.00004 -0.00005
|
||
|
53 5PZ 0.00002 0.00000 0.00000 -0.00002 0.00003
|
||
|
54 6PX 0.00000 0.00000 0.00005 0.00000 0.00000
|
||
|
55 6PY 0.00001 0.00000 0.00000 -0.00001 0.00002
|
||
|
56 6PZ -0.00001 0.00000 0.00000 -0.00002 0.00001
|
||
|
57 7PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
58 7PY 0.00007 0.00000 0.00000 -0.00011 0.00008
|
||
|
59 7PZ -0.00005 0.00000 0.00000 0.00003 -0.00007
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00001 -0.00001
|
||
|
63 8D+2 -0.00001 0.00000 0.00000 0.00001 -0.00001
|
||
|
64 8D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00002 0.00000 0.00000 0.00000 0.00002
|
||
|
68 9D+2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
69 9D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
70 3 H 1S 0.00046 0.00000 0.00000 0.00053 0.00058
|
||
|
71 2S 0.00037 0.00000 0.00000 0.00065 0.00042
|
||
|
72 3S -0.00023 0.00000 0.00000 -0.00022 -0.00036
|
||
|
73 4S -0.00002 0.00000 0.00000 -0.00003 -0.00002
|
||
|
74 5PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
75 5PY 0.00004 0.00000 0.00000 0.00004 0.00005
|
||
|
76 5PZ 0.00002 0.00000 0.00000 0.00002 0.00003
|
||
|
77 6PX 0.00000 0.00000 0.00005 0.00000 0.00000
|
||
|
78 6PY -0.00001 0.00000 0.00000 -0.00001 -0.00002
|
||
|
79 6PZ -0.00001 0.00000 0.00000 0.00002 0.00001
|
||
|
80 7PX 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
81 7PY -0.00007 0.00000 0.00000 -0.00011 -0.00008
|
||
|
82 7PZ -0.00005 0.00000 0.00000 -0.00003 -0.00007
|
||
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.00000 0.00000 0.00000 0.00001 0.00001
|
||
|
86 8D+2 -0.00001 0.00000 0.00000 -0.00001 -0.00001
|
||
|
87 8D-2 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
88 9D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 -0.00002 0.00000 0.00000 0.00000 -0.00002
|
||
|
91 9D+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
92 9D-2 0.00000 0.00000 0.00001 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 0.00007
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00001 0.00000 0.00000 0.00000 0.00002
|
||
|
46 14F-3 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00013 0.00073 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00016 0.00054 0.00000 0.00000
|
||
|
49 3S 0.00000 -0.00006 -0.00045 0.00000 0.00000
|
||
|
50 4S 0.00000 -0.00001 -0.00003 0.00000 0.00000
|
||
|
51 5PX 0.00001 0.00000 0.00000 0.00000 0.00004
|
||
|
52 5PY 0.00000 -0.00001 -0.00007 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00001 0.00004 0.00000 0.00000
|
||
|
54 6PX 0.00003 0.00000 0.00000 0.00000 0.00013
|
||
|
55 6PY 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
57 7PX 0.00001 0.00000 0.00000 0.00000 0.00003
|
||
|
58 7PY 0.00000 0.00003 0.00011 0.00000 0.00000
|
||
|
59 7PZ 0.00000 -0.00001 -0.00009 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
62 8D-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
65 9D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
67 9D-1 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
70 3 H 1S 0.00000 -0.00013 0.00073 0.00000 0.00000
|
||
|
71 2S 0.00000 -0.00016 0.00054 0.00000 0.00000
|
||
|
72 3S 0.00000 0.00006 -0.00045 0.00000 0.00000
|
||
|
73 4S 0.00000 0.00001 -0.00003 0.00000 0.00000
|
||
|
74 5PX 0.00001 0.00000 0.00000 0.00000 0.00004
|
||
|
75 5PY 0.00000 -0.00001 0.00007 0.00000 0.00000
|
||
|
76 5PZ 0.00000 -0.00001 0.00004 0.00000 0.00000
|
||
|
77 6PX 0.00003 0.00000 0.00000 0.00000 0.00013
|
||
|
78 6PY 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
79 6PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
80 7PX 0.00001 0.00000 0.00000 0.00000 0.00003
|
||
|
81 7PY 0.00000 0.00003 -0.00011 0.00000 0.00000
|
||
|
82 7PZ 0.00000 0.00001 -0.00009 0.00000 0.00000
|
||
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
85 8D-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
86 8D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
88 9D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
90 9D-1 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
46 47 48 49 50
|
||
|
46 14F-3 0.00004
|
||
|
47 2 H 1S -0.00088 0.03747
|
||
|
48 2S -0.00108 0.04229 0.04936
|
||
|
49 3S 0.00037 -0.01074 -0.01052 0.00877
|
||
|
50 4S 0.00005 -0.00141 -0.00155 0.00075 0.00008
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00007 -0.00312 -0.00349 0.00083 0.00011
|
||
|
53 5PZ -0.00004 0.00110 0.00112 -0.00080 -0.00007
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY -0.00002 0.00088 0.00097 -0.00026 -0.00003
|
||
|
56 6PZ -0.00003 -0.00114 -0.00154 -0.00131 -0.00007
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY -0.00019 0.00727 0.00841 -0.00197 -0.00027
|
||
|
59 7PZ 0.00005 -0.00204 -0.00199 0.00122 0.00011
|
||
|
60 8D 0 0.00000 -0.00021 -0.00027 -0.00007 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00001 -0.00031 -0.00031 0.00030 0.00003
|
||
|
63 8D+2 0.00001 -0.00048 -0.00055 0.00010 0.00002
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 -0.00001 0.00028 0.00032 -0.00016 -0.00002
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00069 0.00074 0.00006 -0.00001
|
||
|
68 9D+2 -0.00002 0.00070 0.00085 -0.00008 -0.00002
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S 0.00088 -0.00656 -0.01169 0.00788 0.00090
|
||
|
71 2S 0.00108 -0.01169 -0.01682 0.01230 0.00127
|
||
|
72 3S -0.00037 0.00788 0.01230 0.00090 -0.00022
|
||
|
73 4S -0.00005 0.00090 0.00127 -0.00022 -0.00004
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PY 0.00007 -0.00023 -0.00062 0.00058 0.00006
|
||
|
76 5PZ 0.00004 -0.00075 -0.00115 -0.00001 0.00003
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 6PY -0.00002 0.00006 0.00018 -0.00013 -0.00002
|
||
|
79 6PZ 0.00003 -0.00260 -0.00333 -0.00070 0.00001
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 7PY -0.00019 0.00196 0.00292 -0.00194 -0.00021
|
||
|
82 7PZ -0.00005 0.00034 0.00093 0.00022 -0.00002
|
||
|
83 8D 0 0.00000 -0.00011 -0.00014 -0.00011 -0.00001
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.00001 -0.00041 -0.00056 0.00000 0.00001
|
||
|
86 8D+2 -0.00001 0.00003 0.00008 -0.00012 -0.00001
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 0.00001 -0.00023 -0.00031 0.00006 0.00001
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00000 -0.00070 -0.00075 -0.00006 0.00001
|
||
|
91 9D+2 0.00002 -0.00011 -0.00015 0.00026 0.00002
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 5PX 0.00007
|
||
|
52 5PY 0.00000 0.00026
|
||
|
53 5PZ 0.00000 -0.00009 0.00007
|
||
|
54 6PX 0.00022 0.00000 0.00000 0.00075
|
||
|
55 6PY 0.00000 -0.00007 0.00003 0.00000 0.00002
|
||
|
56 6PZ 0.00000 0.00012 0.00011 0.00000 -0.00003
|
||
|
57 7PX 0.00005 0.00000 0.00000 0.00018 0.00000
|
||
|
58 7PY 0.00000 -0.00060 0.00020 0.00000 0.00017
|
||
|
59 7PZ 0.00000 0.00017 -0.00011 0.00000 -0.00005
|
||
|
60 8D 0 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00001 0.00000 0.00000 0.00004 0.00000
|
||
|
62 8D-1 0.00000 0.00002 -0.00003 0.00000 -0.00001
|
||
|
63 8D+2 0.00000 0.00004 -0.00001 0.00000 -0.00001
|
||
|
64 8D-2 -0.00003 0.00000 0.00000 -0.00010 0.00000
|
||
|
65 9D 0 0.00000 -0.00002 0.00002 0.00000 0.00001
|
||
|
66 9D+1 0.00002 0.00000 0.00000 0.00006 0.00000
|
||
|
67 9D-1 0.00000 -0.00006 0.00000 0.00000 0.00002
|
||
|
68 9D+2 0.00000 -0.00006 0.00001 0.00000 0.00002
|
||
|
69 9D-2 -0.00003 0.00000 0.00000 -0.00009 0.00000
|
||
|
70 3 H 1S 0.00000 0.00023 -0.00075 0.00000 -0.00006
|
||
|
71 2S 0.00000 0.00062 -0.00115 0.00000 -0.00018
|
||
|
72 3S 0.00000 -0.00058 -0.00001 0.00000 0.00013
|
||
|
73 4S 0.00000 -0.00006 0.00003 0.00000 0.00002
|
||
|
74 5PX 0.00007 0.00000 0.00000 0.00022 0.00000
|
||
|
75 5PY 0.00000 -0.00001 -0.00005 0.00000 0.00000
|
||
|
76 5PZ 0.00000 0.00005 0.00000 0.00000 -0.00001
|
||
|
77 6PX 0.00022 0.00000 0.00000 0.00075 0.00000
|
||
|
78 6PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
79 6PZ 0.00000 0.00023 0.00005 0.00000 -0.00006
|
||
|
80 7PX 0.00005 0.00000 0.00000 0.00018 0.00000
|
||
|
81 7PY 0.00000 -0.00010 0.00018 0.00000 0.00003
|
||
|
82 7PZ 0.00000 -0.00001 -0.00001 0.00000 0.00000
|
||
|
83 8D 0 0.00000 0.00001 0.00001 0.00000 0.00000
|
||
|
84 8D+1 0.00001 0.00000 0.00000 0.00004 0.00000
|
||
|
85 8D-1 0.00000 0.00003 0.00000 0.00000 -0.00001
|
||
|
86 8D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
87 8D-2 0.00003 0.00000 0.00000 0.00010 0.00000
|
||
|
88 9D 0 0.00000 0.00002 -0.00001 0.00000 0.00000
|
||
|
89 9D+1 0.00002 0.00000 0.00000 0.00006 0.00000
|
||
|
90 9D-1 0.00000 0.00007 0.00000 0.00000 -0.00002
|
||
|
91 9D+2 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
92 9D-2 0.00003 0.00000 0.00000 0.00009 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 6PZ 0.00055
|
||
|
57 7PX 0.00000 0.00004
|
||
|
58 7PY -0.00023 0.00000 0.00144
|
||
|
59 7PZ -0.00010 0.00000 -0.00036 0.00020
|
||
|
60 8D 0 0.00004 0.00000 -0.00004 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
62 8D-1 -0.00006 0.00000 -0.00006 0.00004 0.00000
|
||
|
63 8D+2 0.00003 0.00000 -0.00009 0.00002 0.00000
|
||
|
64 8D-2 0.00000 -0.00002 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00002 0.00000 0.00006 -0.00002 0.00000
|
||
|
66 9D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
67 9D-1 -0.00012 0.00000 0.00012 -0.00002 -0.00001
|
||
|
68 9D+2 -0.00005 0.00000 0.00014 -0.00002 -0.00001
|
||
|
69 9D-2 0.00000 -0.00002 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S -0.00260 0.00000 -0.00196 0.00034 -0.00011
|
||
|
71 2S -0.00333 0.00000 -0.00292 0.00093 -0.00014
|
||
|
72 3S -0.00070 0.00000 0.00194 0.00022 -0.00011
|
||
|
73 4S 0.00001 0.00000 0.00021 -0.00002 -0.00001
|
||
|
74 5PX 0.00000 0.00005 0.00000 0.00000 0.00000
|
||
|
75 5PY -0.00023 0.00000 -0.00010 0.00001 -0.00001
|
||
|
76 5PZ 0.00005 0.00000 -0.00018 -0.00001 0.00001
|
||
|
77 6PX 0.00000 0.00018 0.00000 0.00000 0.00000
|
||
|
78 6PY 0.00006 0.00000 0.00003 0.00000 0.00000
|
||
|
79 6PZ 0.00050 0.00000 -0.00054 -0.00002 0.00005
|
||
|
80 7PX 0.00000 0.00004 0.00000 0.00000 0.00000
|
||
|
81 7PY 0.00054 0.00000 0.00050 -0.00013 0.00002
|
||
|
82 7PZ -0.00002 0.00000 0.00013 0.00007 -0.00001
|
||
|
83 8D 0 0.00005 0.00000 -0.00002 -0.00001 0.00000
|
||
|
84 8D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.00003 0.00000 -0.00009 0.00000 0.00000
|
||
|
86 8D+2 0.00004 0.00000 0.00001 -0.00001 0.00000
|
||
|
87 8D-2 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
88 9D 0 0.00000 0.00000 -0.00005 0.00001 0.00000
|
||
|
89 9D+1 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00012 0.00000 -0.00013 0.00002 0.00001
|
||
|
91 9D+2 -0.00008 0.00000 -0.00003 0.00002 0.00000
|
||
|
92 9D-2 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 8D+1 0.00000
|
||
|
62 8D-1 0.00000 0.00001
|
||
|
63 8D+2 0.00000 0.00000 0.00001
|
||
|
64 8D-2 -0.00001 0.00000 0.00000 0.00001
|
||
|
65 9D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
67 9D-1 0.00000 0.00001 -0.00001 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
70 3 H 1S 0.00000 0.00041 0.00003 0.00000 -0.00023
|
||
|
71 2S 0.00000 0.00056 0.00008 0.00000 -0.00031
|
||
|
72 3S 0.00000 0.00000 -0.00012 0.00000 0.00006
|
||
|
73 4S 0.00000 -0.00001 -0.00001 0.00000 0.00001
|
||
|
74 5PX 0.00001 0.00000 0.00000 -0.00003 0.00000
|
||
|
75 5PY 0.00000 0.00003 0.00000 0.00000 -0.00002
|
||
|
76 5PZ 0.00000 0.00000 0.00001 0.00000 -0.00001
|
||
|
77 6PX 0.00004 0.00000 0.00000 -0.00010 0.00000
|
||
|
78 6PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
79 6PZ 0.00000 -0.00003 0.00004 0.00000 0.00000
|
||
|
80 7PX 0.00001 0.00000 0.00000 -0.00002 0.00000
|
||
|
81 7PY 0.00000 -0.00009 -0.00001 0.00000 0.00005
|
||
|
82 7PZ 0.00000 0.00000 -0.00001 0.00000 0.00001
|
||
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
85 8D-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
86 8D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
87 8D-2 0.00001 0.00000 0.00000 -0.00001 0.00000
|
||
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 9D+1 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
90 9D-1 0.00000 -0.00001 0.00001 0.00000 0.00000
|
||
|
91 9D+2 0.00000 0.00001 0.00000 0.00000 -0.00001
|
||
|
92 9D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 9D+1 0.00001
|
||
|
67 9D-1 0.00000 0.00003
|
||
|
68 9D+2 0.00000 0.00002 0.00002
|
||
|
69 9D-2 -0.00001 0.00000 0.00000 0.00001
|
||
|
70 3 H 1S 0.00000 0.00070 -0.00011 0.00000 0.03747
|
||
|
71 2S 0.00000 0.00075 -0.00015 0.00000 0.04229
|
||
|
72 3S 0.00000 0.00006 0.00026 0.00000 -0.01074
|
||
|
73 4S 0.00000 -0.00001 0.00002 0.00000 -0.00141
|
||
|
74 5PX 0.00002 0.00000 0.00000 -0.00003 0.00000
|
||
|
75 5PY 0.00000 0.00007 0.00000 0.00000 0.00312
|
||
|
76 5PZ 0.00000 0.00000 -0.00002 0.00000 0.00110
|
||
|
77 6PX 0.00006 0.00000 0.00000 -0.00009 0.00000
|
||
|
78 6PY 0.00000 -0.00002 0.00000 0.00000 -0.00088
|
||
|
79 6PZ 0.00000 -0.00012 -0.00008 0.00000 -0.00114
|
||
|
80 7PX 0.00001 0.00000 0.00000 -0.00002 0.00000
|
||
|
81 7PY 0.00000 -0.00013 0.00003 0.00000 -0.00727
|
||
|
82 7PZ 0.00000 -0.00002 0.00002 0.00000 -0.00204
|
||
|
83 8D 0 0.00000 -0.00001 0.00000 0.00000 -0.00021
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.00000 -0.00001 -0.00001 0.00000 0.00031
|
||
|
86 8D+2 0.00000 -0.00001 0.00000 0.00000 -0.00048
|
||
|
87 8D-2 0.00001 0.00000 0.00000 -0.00001 0.00000
|
||
|
88 9D 0 0.00000 0.00000 -0.00001 0.00000 0.00028
|
||
|
89 9D+1 0.00001 0.00000 0.00000 -0.00001 0.00000
|
||
|
90 9D-1 0.00000 -0.00003 -0.00002 0.00000 -0.00069
|
||
|
91 9D+2 0.00000 0.00002 0.00000 0.00000 0.00070
|
||
|
92 9D-2 0.00001 0.00000 0.00000 -0.00001 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 2S 0.04936
|
||
|
72 3S -0.01052 0.00877
|
||
|
73 4S -0.00155 0.00075 0.00008
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00007
|
||
|
75 5PY 0.00349 -0.00083 -0.00011 0.00000 0.00026
|
||
|
76 5PZ 0.00112 -0.00080 -0.00007 0.00000 0.00009
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00022 0.00000
|
||
|
78 6PY -0.00097 0.00026 0.00003 0.00000 -0.00007
|
||
|
79 6PZ -0.00154 -0.00131 -0.00007 0.00000 -0.00012
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00005 0.00000
|
||
|
81 7PY -0.00841 0.00197 0.00027 0.00000 -0.00060
|
||
|
82 7PZ -0.00199 0.00122 0.00011 0.00000 -0.00017
|
||
|
83 8D 0 -0.00027 -0.00007 0.00000 0.00000 -0.00002
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
85 8D-1 0.00031 -0.00030 -0.00003 0.00000 0.00002
|
||
|
86 8D+2 -0.00055 0.00010 0.00002 0.00000 -0.00004
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
88 9D 0 0.00032 -0.00016 -0.00002 0.00000 0.00002
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
90 9D-1 -0.00074 -0.00006 0.00001 0.00000 -0.00006
|
||
|
91 9D+2 0.00085 -0.00008 -0.00002 0.00000 0.00006
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 5PZ 0.00007
|
||
|
77 6PX 0.00000 0.00075
|
||
|
78 6PY -0.00003 0.00000 0.00002
|
||
|
79 6PZ 0.00011 0.00000 0.00003 0.00055
|
||
|
80 7PX 0.00000 0.00018 0.00000 0.00000 0.00004
|
||
|
81 7PY -0.00020 0.00000 0.00017 0.00023 0.00000
|
||
|
82 7PZ -0.00011 0.00000 0.00005 -0.00010 0.00000
|
||
|
83 8D 0 0.00000 0.00000 0.00000 0.00004 0.00000
|
||
|
84 8D+1 0.00000 0.00004 0.00000 0.00000 0.00001
|
||
|
85 8D-1 0.00003 0.00000 -0.00001 0.00006 0.00000
|
||
|
86 8D+2 -0.00001 0.00000 0.00001 0.00003 0.00000
|
||
|
87 8D-2 0.00000 0.00010 0.00000 0.00000 0.00002
|
||
|
88 9D 0 0.00002 0.00000 -0.00001 0.00002 0.00000
|
||
|
89 9D+1 0.00000 0.00006 0.00000 0.00000 0.00001
|
||
|
90 9D-1 0.00000 0.00000 0.00002 0.00012 0.00000
|
||
|
91 9D+2 0.00001 0.00000 -0.00002 -0.00005 0.00000
|
||
|
92 9D-2 0.00000 0.00009 0.00000 0.00000 0.00002
|
||
|
81 82 83 84 85
|
||
|
81 7PY 0.00144
|
||
|
82 7PZ 0.00036 0.00020
|
||
|
83 8D 0 0.00004 0.00000 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 -0.00006 -0.00004 0.00000 0.00000 0.00001
|
||
|
86 8D+2 0.00009 0.00002 0.00000 0.00000 0.00000
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
88 9D 0 -0.00006 -0.00002 0.00000 0.00000 0.00001
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00012 0.00002 0.00001 0.00000 0.00001
|
||
|
91 9D+2 -0.00014 -0.00002 -0.00001 0.00000 0.00000
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 87 88 89 90
|
||
|
86 8D+2 0.00001
|
||
|
87 8D-2 0.00000 0.00001
|
||
|
88 9D 0 0.00000 0.00000 0.00000
|
||
|
89 9D+1 0.00000 0.00001 0.00000 0.00001
|
||
|
90 9D-1 0.00001 0.00000 0.00000 0.00000 0.00003
|
||
|
91 9D+2 -0.00001 0.00000 0.00000 0.00000 -0.00002
|
||
|
92 9D-2 0.00000 0.00001 0.00000 0.00001 0.00000
|
||
|
91 92
|
||
|
91 9D+2 0.00002
|
||
|
92 9D-2 0.00000 0.00001
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 0.98847
|
||
|
2 2S -0.08357 0.19041
|
||
|
3 3S 0.02379 0.04127 0.01079
|
||
|
4 4S -0.04572 0.15878 0.03547 0.13302
|
||
|
5 5S -0.00095 0.01021 0.00237 0.00860 0.00056
|
||
|
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 0.01166 -0.03020 -0.00662 -0.02523 -0.00162
|
||
|
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 0.01572 -0.04411 -0.00972 -0.03688 -0.00238
|
||
|
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 0.00928 -0.02913 -0.00647 -0.02438 -0.00157
|
||
|
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 0.00007 -0.00073 -0.00017 -0.00061 -0.00004
|
||
|
18 10D 0 0.00057 -0.00213 -0.00048 -0.00179 -0.00012
|
||
|
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 0.00182 -0.00622 -0.00139 -0.00521 -0.00034
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00281 -0.00726 -0.00159 -0.00606 -0.00039
|
||
|
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 0.00596 -0.01678 -0.00370 -0.01403 -0.00090
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00029 -0.00191 -0.00044 -0.00160 -0.00010
|
||
|
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 0.00060 -0.00377 -0.00086 -0.00317 -0.00021
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.00017 0.00124 0.00028 0.00104 0.00007
|
||
|
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 -0.00030 0.00194 0.00045 0.00164 0.00011
|
||
|
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 -0.00114 0.00263 0.00057 0.00220 0.00014
|
||
|
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 -0.00139 0.00333 0.00073 0.00278 0.00018
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S -0.01949 0.04978 0.01089 0.04157 0.00268
|
||
|
48 2S -0.01935 0.04348 0.00941 0.03625 0.00233
|
||
|
49 3S -0.00111 -0.01634 -0.00391 -0.01384 -0.00091
|
||
|
50 4S 0.00010 -0.00141 -0.00033 -0.00119 -0.00008
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00208 -0.00463 -0.00100 -0.00386 -0.00025
|
||
|
53 5PZ -0.00072 0.00156 0.00034 0.00130 0.00008
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00071 0.00135 0.00035 0.00116 0.00008
|
||
|
56 6PZ 0.00087 -0.00303 -0.00068 -0.00254 -0.00016
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY -0.00135 0.00791 0.00181 0.00665 0.00043
|
||
|
59 7PZ 0.00064 -0.00433 -0.00099 -0.00364 -0.00024
|
||
|
60 8D 0 0.00025 -0.00025 -0.00005 -0.00020 -0.00001
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00028 -0.00023 -0.00004 -0.00019 -0.00001
|
||
|
63 8D+2 0.00053 -0.00065 -0.00013 -0.00054 -0.00003
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 -0.00001 0.00022 0.00005 0.00018 0.00001
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 -0.00071 0.00192 0.00042 0.00161 0.00010
|
||
|
68 9D+2 0.00001 0.00064 0.00015 0.00054 0.00004
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S -0.01949 0.04978 0.01089 0.04157 0.00268
|
||
|
71 2S -0.01935 0.04348 0.00941 0.03625 0.00233
|
||
|
72 3S -0.00111 -0.01634 -0.00391 -0.01384 -0.00091
|
||
|
73 4S 0.00010 -0.00141 -0.00033 -0.00119 -0.00008
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PY -0.00208 0.00463 0.00100 0.00386 0.00025
|
||
|
76 5PZ -0.00072 0.00156 0.00034 0.00130 0.00008
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 6PY -0.00071 -0.00135 -0.00035 -0.00116 -0.00008
|
||
|
79 6PZ 0.00087 -0.00303 -0.00068 -0.00254 -0.00016
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 7PY 0.00135 -0.00791 -0.00181 -0.00665 -0.00043
|
||
|
82 7PZ 0.00064 -0.00433 -0.00099 -0.00364 -0.00024
|
||
|
83 8D 0 0.00025 -0.00025 -0.00005 -0.00020 -0.00001
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 -0.00028 0.00023 0.00004 0.00019 0.00001
|
||
|
86 8D+2 0.00053 -0.00065 -0.00013 -0.00054 -0.00003
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 -0.00001 0.00022 0.00005 0.00018 0.00001
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00071 -0.00192 -0.00042 -0.00161 -0.00010
|
||
|
91 9D+2 0.00001 0.00064 0.00015 0.00054 0.00004
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.00000
|
||
|
7 6PY 0.00000 0.05809
|
||
|
8 6PZ 0.00000 0.00000 0.00479
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.07624 0.00000 0.00000 0.10007
|
||
|
11 7PZ 0.00000 0.00000 0.00700 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.05841 0.00000 0.00000 0.07667
|
||
|
14 8PZ 0.00000 0.00000 0.00463 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00264 0.00000 0.00000 0.00346
|
||
|
17 9PZ 0.00000 0.00000 0.00012 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00034 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.00380 0.00000 0.00000 -0.00499
|
||
|
21 10D+2 0.00000 0.00000 0.00099 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00115 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 -0.00897 0.00000 0.00000 -0.01178
|
||
|
26 11D+2 0.00000 0.00000 0.00266 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00030 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 -0.00595 0.00000 0.00000 -0.00781
|
||
|
31 12D+2 0.00000 0.00000 0.00060 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 -0.00020 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 -0.00020 0.00000 0.00000 -0.00026
|
||
|
36 13F+2 0.00000 0.00000 -0.00031 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 -0.00085 0.00000 0.00000 -0.00112
|
||
|
40 14F 0 0.00000 0.00000 -0.00042 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00022 0.00000 0.00000 0.00029
|
||
|
43 14F+2 0.00000 0.00000 -0.00053 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 -0.00143 0.00000 0.00000 -0.00188
|
||
|
47 2 H 1S 0.00000 0.03576 -0.00790 0.00000 0.04694
|
||
|
48 2S 0.00000 0.04384 -0.00690 0.00000 0.05754
|
||
|
49 3S 0.00000 -0.01511 0.00261 0.00000 -0.01984
|
||
|
50 4S 0.00000 -0.00187 0.00023 0.00000 -0.00245
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 -0.00272 0.00073 0.00000 -0.00357
|
||
|
53 5PZ 0.00000 0.00150 -0.00025 0.00000 0.00197
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00076 -0.00022 0.00000 0.00100
|
||
|
56 6PZ 0.00000 0.00119 0.00048 0.00000 0.00156
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00750 -0.00126 0.00000 0.00985
|
||
|
59 7PZ 0.00000 -0.00193 0.00069 0.00000 -0.00253
|
||
|
60 8D 0 0.00000 -0.00008 0.00004 0.00000 -0.00011
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 -0.00058 0.00004 0.00000 -0.00076
|
||
|
63 8D+2 0.00000 -0.00041 0.00010 0.00000 -0.00054
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00041 -0.00003 0.00000 0.00054
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 -0.00001 -0.00031 0.00000 -0.00001
|
||
|
68 9D+2 0.00000 0.00066 -0.00010 0.00000 0.00087
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S 0.00000 -0.03576 -0.00790 0.00000 -0.04694
|
||
|
71 2S 0.00000 -0.04384 -0.00690 0.00000 -0.05754
|
||
|
72 3S 0.00000 0.01511 0.00261 0.00000 0.01984
|
||
|
73 4S 0.00000 0.00187 0.00023 0.00000 0.00245
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PY 0.00000 -0.00272 -0.00073 0.00000 -0.00357
|
||
|
76 5PZ 0.00000 -0.00150 -0.00025 0.00000 -0.00197
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 6PY 0.00000 0.00076 0.00022 0.00000 0.00100
|
||
|
79 6PZ 0.00000 -0.00119 0.00048 0.00000 -0.00156
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 7PY 0.00000 0.00750 0.00126 0.00000 0.00985
|
||
|
82 7PZ 0.00000 0.00193 0.00069 0.00000 0.00253
|
||
|
83 8D 0 0.00000 0.00008 0.00004 0.00000 0.00011
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.00000 -0.00058 -0.00004 0.00000 -0.00076
|
||
|
86 8D+2 0.00000 0.00041 0.00010 0.00000 0.00054
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 0.00000 -0.00041 -0.00003 0.00000 -0.00054
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00000 -0.00001 0.00031 0.00000 -0.00001
|
||
|
91 9D+2 0.00000 -0.00066 -0.00010 0.00000 -0.00087
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.01023
|
||
|
12 8PX 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.05873
|
||
|
14 8PZ 0.00676 0.00000 0.00000 0.00447
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00265 0.00000 0.00000
|
||
|
17 9PZ 0.00017 0.00000 0.00000 0.00011 0.00000
|
||
|
18 10D 0 0.00050 0.00000 0.00000 0.00033 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 -0.00382 0.00000 0.00000
|
||
|
21 10D+2 0.00144 0.00000 0.00000 0.00096 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00168 0.00000 0.00000 0.00111 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.00902 0.00000 0.00000
|
||
|
26 11D+2 0.00389 0.00000 0.00000 0.00257 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00044 0.00000 0.00000 0.00029 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 -0.00599 0.00000 0.00000
|
||
|
31 12D+2 0.00088 0.00000 0.00000 0.00058 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.00029 0.00000 0.00000 -0.00019 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 -0.00020 0.00000 0.00000
|
||
|
36 13F+2 -0.00045 0.00000 0.00000 -0.00030 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 -0.00086 0.00000 0.00000
|
||
|
40 14F 0 -0.00061 0.00000 0.00000 -0.00040 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00022 0.00000 0.00000
|
||
|
43 14F+2 -0.00077 0.00000 0.00000 -0.00051 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 -0.00144 0.00000 0.00000
|
||
|
47 2 H 1S -0.01154 0.00000 0.03596 -0.00762 0.00000
|
||
|
48 2S -0.01007 0.00000 0.04408 -0.00665 0.00000
|
||
|
49 3S 0.00382 0.00000 -0.01520 0.00253 0.00000
|
||
|
50 4S 0.00033 0.00000 -0.00188 0.00022 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00107 0.00000 -0.00274 0.00071 0.00000
|
||
|
53 5PZ -0.00036 0.00000 0.00151 -0.00024 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY -0.00032 0.00000 0.00077 -0.00021 0.00000
|
||
|
56 6PZ 0.00070 0.00000 0.00119 0.00047 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY -0.00184 0.00000 0.00754 -0.00122 0.00000
|
||
|
59 7PZ 0.00101 0.00000 -0.00194 0.00067 0.00000
|
||
|
60 8D 0 0.00006 0.00000 -0.00008 0.00004 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00005 0.00000 -0.00058 0.00003 0.00000
|
||
|
63 8D+2 0.00015 0.00000 -0.00042 0.00010 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 -0.00005 0.00000 0.00042 -0.00003 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 -0.00045 0.00000 -0.00001 -0.00029 0.00000
|
||
|
68 9D+2 -0.00015 0.00000 0.00067 -0.00010 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S -0.01154 0.00000 -0.03596 -0.00762 0.00000
|
||
|
71 2S -0.01007 0.00000 -0.04408 -0.00665 0.00000
|
||
|
72 3S 0.00382 0.00000 0.01520 0.00253 0.00000
|
||
|
73 4S 0.00033 0.00000 0.00188 0.00022 0.00000
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PY -0.00107 0.00000 -0.00274 -0.00071 0.00000
|
||
|
76 5PZ -0.00036 0.00000 -0.00151 -0.00024 0.00000
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 6PY 0.00032 0.00000 0.00077 0.00021 0.00000
|
||
|
79 6PZ 0.00070 0.00000 -0.00119 0.00047 0.00000
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 7PY 0.00184 0.00000 0.00754 0.00122 0.00000
|
||
|
82 7PZ 0.00101 0.00000 0.00194 0.00067 0.00000
|
||
|
83 8D 0 0.00006 0.00000 0.00008 0.00004 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 -0.00005 0.00000 -0.00058 -0.00003 0.00000
|
||
|
86 8D+2 0.00015 0.00000 0.00042 0.00010 0.00000
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 -0.00005 0.00000 -0.00042 -0.00003 0.00000
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00045 0.00000 -0.00001 0.00029 0.00000
|
||
|
91 9D+2 -0.00015 0.00000 -0.00067 -0.00010 0.00000
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00012
|
||
|
17 9PZ 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00001 0.00002
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 -0.00017 0.00000 0.00000 0.00000 0.00025
|
||
|
21 10D+2 0.00000 0.00002 0.00007 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00003 0.00008 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 -0.00041 0.00000 0.00000 0.00000 0.00059
|
||
|
26 11D+2 0.00000 0.00006 0.00019 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00001 0.00002 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 -0.00027 0.00000 0.00000 0.00000 0.00039
|
||
|
31 12D+2 0.00000 0.00001 0.00004 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 -0.00001 0.00000 0.00000 0.00000 0.00001
|
||
|
36 13F+2 0.00000 -0.00001 -0.00002 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 -0.00004 0.00000 0.00000 0.00000 0.00006
|
||
|
40 14F 0 0.00000 -0.00001 -0.00003 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00001 0.00000 0.00000 0.00000 -0.00001
|
||
|
43 14F+2 0.00000 -0.00001 -0.00004 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 -0.00007 0.00000 0.00000 0.00000 0.00009
|
||
|
47 2 H 1S 0.00162 -0.00019 -0.00056 0.00000 -0.00234
|
||
|
48 2S 0.00199 -0.00017 -0.00049 0.00000 -0.00287
|
||
|
49 3S -0.00069 0.00006 0.00019 0.00000 0.00099
|
||
|
50 4S -0.00008 0.00001 0.00002 0.00000 0.00012
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY -0.00012 0.00002 0.00005 0.00000 0.00018
|
||
|
53 5PZ 0.00007 -0.00001 -0.00002 0.00000 -0.00010
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00003 -0.00001 -0.00002 0.00000 -0.00005
|
||
|
56 6PZ 0.00005 0.00001 0.00003 0.00000 -0.00008
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00034 -0.00003 -0.00009 0.00000 -0.00049
|
||
|
59 7PZ -0.00009 0.00002 0.00005 0.00000 0.00013
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 -0.00003 0.00000 0.00000 0.00000 0.00004
|
||
|
63 8D+2 -0.00002 0.00000 0.00001 0.00000 0.00003
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00002 0.00000 0.00000 0.00000 -0.00003
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 -0.00001 -0.00002 0.00000 0.00000
|
||
|
68 9D+2 0.00003 0.00000 -0.00001 0.00000 -0.00004
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S -0.00162 -0.00019 -0.00056 0.00000 0.00234
|
||
|
71 2S -0.00199 -0.00017 -0.00049 0.00000 0.00287
|
||
|
72 3S 0.00069 0.00006 0.00019 0.00000 -0.00099
|
||
|
73 4S 0.00008 0.00001 0.00002 0.00000 -0.00012
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PY -0.00012 -0.00002 -0.00005 0.00000 0.00018
|
||
|
76 5PZ -0.00007 -0.00001 -0.00002 0.00000 0.00010
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 6PY 0.00003 0.00001 0.00002 0.00000 -0.00005
|
||
|
79 6PZ -0.00005 0.00001 0.00003 0.00000 0.00008
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 7PY 0.00034 0.00003 0.00009 0.00000 -0.00049
|
||
|
82 7PZ 0.00009 0.00002 0.00005 0.00000 -0.00013
|
||
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 -0.00003 0.00000 0.00000 0.00000 0.00004
|
||
|
86 8D+2 0.00002 0.00000 0.00001 0.00000 -0.00003
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 -0.00002 0.00000 0.00000 0.00000 0.00003
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00000 0.00001 0.00002 0.00000 0.00000
|
||
|
91 9D+2 -0.00003 0.00000 -0.00001 0.00000 0.00004
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00020
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00024 0.00000 0.00028
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00139
|
||
|
26 11D+2 0.00055 0.00000 0.00064 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00006 0.00000 0.00007 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 0.00092
|
||
|
31 12D+2 0.00012 0.00000 0.00014 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.00004 0.00000 -0.00005 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 0.00003
|
||
|
36 13F+2 -0.00006 0.00000 -0.00007 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 0.00013
|
||
|
40 14F 0 -0.00009 0.00000 -0.00010 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 -0.00003
|
||
|
43 14F+2 -0.00011 0.00000 -0.00013 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 0.00022
|
||
|
47 2 H 1S -0.00163 0.00000 -0.00190 0.00000 -0.00553
|
||
|
48 2S -0.00142 0.00000 -0.00166 0.00000 -0.00677
|
||
|
49 3S 0.00054 0.00000 0.00063 0.00000 0.00234
|
||
|
50 4S 0.00005 0.00000 0.00005 0.00000 0.00029
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00015 0.00000 0.00018 0.00000 0.00042
|
||
|
53 5PZ -0.00005 0.00000 -0.00006 0.00000 -0.00023
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY -0.00005 0.00000 -0.00005 0.00000 -0.00012
|
||
|
56 6PZ 0.00010 0.00000 0.00012 0.00000 -0.00018
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY -0.00026 0.00000 -0.00030 0.00000 -0.00116
|
||
|
59 7PZ 0.00014 0.00000 0.00017 0.00000 0.00030
|
||
|
60 8D 0 0.00001 0.00000 0.00001 0.00000 0.00001
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00001 0.00000 0.00001 0.00000 0.00009
|
||
|
63 8D+2 0.00002 0.00000 0.00002 0.00000 0.00006
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 -0.00001 0.00000 -0.00001 0.00000 -0.00006
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 -0.00006 0.00000 -0.00007 0.00000 0.00000
|
||
|
68 9D+2 -0.00002 0.00000 -0.00002 0.00000 -0.00010
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S -0.00163 0.00000 -0.00190 0.00000 0.00553
|
||
|
71 2S -0.00142 0.00000 -0.00166 0.00000 0.00677
|
||
|
72 3S 0.00054 0.00000 0.00063 0.00000 -0.00234
|
||
|
73 4S 0.00005 0.00000 0.00005 0.00000 -0.00029
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PY -0.00015 0.00000 -0.00018 0.00000 0.00042
|
||
|
76 5PZ -0.00005 0.00000 -0.00006 0.00000 0.00023
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 6PY 0.00005 0.00000 0.00005 0.00000 -0.00012
|
||
|
79 6PZ 0.00010 0.00000 0.00012 0.00000 0.00018
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 7PY 0.00026 0.00000 0.00030 0.00000 -0.00116
|
||
|
82 7PZ 0.00014 0.00000 0.00017 0.00000 -0.00030
|
||
|
83 8D 0 0.00001 0.00000 0.00001 0.00000 -0.00001
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 -0.00001 0.00000 -0.00001 0.00000 0.00009
|
||
|
86 8D+2 0.00002 0.00000 0.00002 0.00000 -0.00006
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 -0.00001 0.00000 -0.00001 0.00000 0.00006
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00006 0.00000 0.00007 0.00000 0.00000
|
||
|
91 9D+2 -0.00002 0.00000 -0.00002 0.00000 0.00010
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00148
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 12D 0 0.00017 0.00000 0.00002
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00061
|
||
|
31 12D+2 0.00033 0.00000 0.00004 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 -0.00011 0.00000 -0.00001 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 0.00002
|
||
|
36 13F+2 -0.00017 0.00000 -0.00002 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00009
|
||
|
40 14F 0 -0.00023 0.00000 -0.00003 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 -0.00002
|
||
|
43 14F+2 -0.00029 0.00000 -0.00003 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 0.00015
|
||
|
47 2 H 1S -0.00439 0.00000 -0.00050 0.00000 -0.00366
|
||
|
48 2S -0.00383 0.00000 -0.00044 0.00000 -0.00449
|
||
|
49 3S 0.00145 0.00000 0.00017 0.00000 0.00155
|
||
|
50 4S 0.00013 0.00000 0.00001 0.00000 0.00019
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00041 0.00000 0.00005 0.00000 0.00028
|
||
|
53 5PZ -0.00014 0.00000 -0.00002 0.00000 -0.00015
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY -0.00012 0.00000 -0.00001 0.00000 -0.00008
|
||
|
56 6PZ 0.00027 0.00000 0.00003 0.00000 -0.00012
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY -0.00070 0.00000 -0.00008 0.00000 -0.00077
|
||
|
59 7PZ 0.00038 0.00000 0.00004 0.00000 0.00020
|
||
|
60 8D 0 0.00002 0.00000 0.00000 0.00000 0.00001
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00002 0.00000 0.00000 0.00000 0.00006
|
||
|
63 8D+2 0.00006 0.00000 0.00001 0.00000 0.00004
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 -0.00002 0.00000 0.00000 0.00000 -0.00004
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 -0.00017 0.00000 -0.00002 0.00000 0.00000
|
||
|
68 9D+2 -0.00006 0.00000 -0.00001 0.00000 -0.00007
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S -0.00439 0.00000 -0.00050 0.00000 0.00366
|
||
|
71 2S -0.00383 0.00000 -0.00044 0.00000 0.00449
|
||
|
72 3S 0.00145 0.00000 0.00017 0.00000 -0.00155
|
||
|
73 4S 0.00013 0.00000 0.00001 0.00000 -0.00019
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PY -0.00041 0.00000 -0.00005 0.00000 0.00028
|
||
|
76 5PZ -0.00014 0.00000 -0.00002 0.00000 0.00015
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 6PY 0.00012 0.00000 0.00001 0.00000 -0.00008
|
||
|
79 6PZ 0.00027 0.00000 0.00003 0.00000 0.00012
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 7PY 0.00070 0.00000 0.00008 0.00000 -0.00077
|
||
|
82 7PZ 0.00038 0.00000 0.00004 0.00000 -0.00020
|
||
|
83 8D 0 0.00002 0.00000 0.00000 0.00000 -0.00001
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 -0.00002 0.00000 0.00000 0.00000 0.00006
|
||
|
86 8D+2 0.00006 0.00000 0.00001 0.00000 -0.00004
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 -0.00002 0.00000 0.00000 0.00000 0.00004
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00017 0.00000 0.00002 0.00000 0.00000
|
||
|
91 9D+2 -0.00006 0.00000 -0.00001 0.00000 0.00007
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 12D+2 0.00008
|
||
|
32 12D-2 0.00000 0.00000
|
||
|
33 13F 0 -0.00002 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 -0.00004 0.00000 0.00001 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 -0.00005 0.00000 0.00002 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 -0.00007 0.00000 0.00002 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S -0.00099 0.00000 0.00032 0.00000 -0.00012
|
||
|
48 2S -0.00086 0.00000 0.00028 0.00000 -0.00015
|
||
|
49 3S 0.00033 0.00000 -0.00011 0.00000 0.00005
|
||
|
50 4S 0.00003 0.00000 -0.00001 0.00000 0.00001
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00009 0.00000 -0.00003 0.00000 0.00001
|
||
|
53 5PZ -0.00003 0.00000 0.00001 0.00000 -0.00001
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY -0.00003 0.00000 0.00001 0.00000 0.00000
|
||
|
56 6PZ 0.00006 0.00000 -0.00002 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY -0.00016 0.00000 0.00005 0.00000 -0.00003
|
||
|
59 7PZ 0.00009 0.00000 -0.00003 0.00000 0.00001
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 -0.00004 0.00000 0.00001 0.00000 0.00000
|
||
|
68 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S -0.00099 0.00000 0.00032 0.00000 0.00012
|
||
|
71 2S -0.00086 0.00000 0.00028 0.00000 0.00015
|
||
|
72 3S 0.00033 0.00000 -0.00011 0.00000 -0.00005
|
||
|
73 4S 0.00003 0.00000 -0.00001 0.00000 -0.00001
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PY -0.00009 0.00000 0.00003 0.00000 0.00001
|
||
|
76 5PZ -0.00003 0.00000 0.00001 0.00000 0.00001
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 6PY 0.00003 0.00000 -0.00001 0.00000 0.00000
|
||
|
79 6PZ 0.00006 0.00000 -0.00002 0.00000 0.00000
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 7PY 0.00016 0.00000 -0.00005 0.00000 -0.00003
|
||
|
82 7PZ 0.00009 0.00000 -0.00003 0.00000 -0.00001
|
||
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 8D+2 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00004 0.00000 -0.00001 0.00000 0.00000
|
||
|
91 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 13F+2 0.00002
|
||
|
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 0.00003 0.00000 0.00000 0.00000 0.00004
|
||
|
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 0.00003 0.00000 0.00000 0.00000 0.00005
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
47 2 H 1S 0.00051 0.00000 0.00000 -0.00053 0.00069
|
||
|
48 2S 0.00044 0.00000 0.00000 -0.00065 0.00060
|
||
|
49 3S -0.00017 0.00000 0.00000 0.00022 -0.00023
|
||
|
50 4S -0.00001 0.00000 0.00000 0.00003 -0.00002
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY -0.00005 0.00000 0.00000 0.00004 -0.00006
|
||
|
53 5PZ 0.00002 0.00000 0.00000 -0.00002 0.00002
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00001 0.00000 0.00000 -0.00001 0.00002
|
||
|
56 6PZ -0.00003 0.00000 0.00000 -0.00002 -0.00004
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00008 0.00000 0.00000 -0.00011 0.00011
|
||
|
59 7PZ -0.00004 0.00000 0.00000 0.00003 -0.00006
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
63 8D+2 -0.00001 0.00000 0.00000 0.00001 -0.00001
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00002 0.00000 0.00000 0.00000 0.00003
|
||
|
68 9D+2 0.00001 0.00000 0.00000 -0.00001 0.00001
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S 0.00051 0.00000 0.00000 0.00053 0.00069
|
||
|
71 2S 0.00044 0.00000 0.00000 0.00065 0.00060
|
||
|
72 3S -0.00017 0.00000 0.00000 -0.00022 -0.00023
|
||
|
73 4S -0.00001 0.00000 0.00000 -0.00003 -0.00002
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PY 0.00005 0.00000 0.00000 0.00004 0.00006
|
||
|
76 5PZ 0.00002 0.00000 0.00000 0.00002 0.00002
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 6PY -0.00001 0.00000 0.00000 -0.00001 -0.00002
|
||
|
79 6PZ -0.00003 0.00000 0.00000 0.00002 -0.00004
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 7PY -0.00008 0.00000 0.00000 -0.00011 -0.00011
|
||
|
82 7PZ -0.00004 0.00000 0.00000 -0.00003 -0.00006
|
||
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
86 8D+2 -0.00001 0.00000 0.00000 -0.00001 -0.00001
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 -0.00002 0.00000 0.00000 0.00000 -0.00003
|
||
|
91 9D+2 0.00001 0.00000 0.00000 0.00001 0.00001
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 14F+1 0.00000
|
||
|
42 14F-1 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00006
|
||
|
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 -0.00001 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00013 0.00087 0.00000 0.00000
|
||
|
48 2S 0.00000 0.00016 0.00076 0.00000 0.00000
|
||
|
49 3S 0.00000 -0.00006 -0.00029 0.00000 0.00000
|
||
|
50 4S 0.00000 -0.00001 -0.00002 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00000 -0.00001 -0.00008 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00001 0.00003 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 -0.00005 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00003 0.00014 0.00000 0.00000
|
||
|
59 7PZ 0.00000 -0.00001 -0.00008 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S 0.00000 -0.00013 0.00087 0.00000 0.00000
|
||
|
71 2S 0.00000 -0.00016 0.00076 0.00000 0.00000
|
||
|
72 3S 0.00000 0.00006 -0.00029 0.00000 0.00000
|
||
|
73 4S 0.00000 0.00001 -0.00002 0.00000 0.00000
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PY 0.00000 -0.00001 0.00008 0.00000 0.00000
|
||
|
76 5PZ 0.00000 -0.00001 0.00003 0.00000 0.00000
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 6PY 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
79 6PZ 0.00000 0.00000 -0.00005 0.00000 0.00000
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 7PY 0.00000 0.00003 -0.00014 0.00000 0.00000
|
||
|
82 7PZ 0.00000 0.00001 -0.00008 0.00000 0.00000
|
||
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 8D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
91 9D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 14F-3 0.00004
|
||
|
47 2 H 1S -0.00088 0.03504
|
||
|
48 2S -0.00108 0.03836 0.04302
|
||
|
49 3S 0.00037 -0.01360 -0.01514 0.00541
|
||
|
50 4S 0.00005 -0.00152 -0.00173 0.00061 0.00007
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00007 -0.00289 -0.00311 0.00111 0.00012
|
||
|
53 5PZ -0.00004 0.00133 0.00149 -0.00053 -0.00006
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY -0.00002 0.00083 0.00089 -0.00033 -0.00004
|
||
|
56 6PZ -0.00003 -0.00006 0.00020 -0.00004 -0.00002
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY -0.00019 0.00669 0.00747 -0.00265 -0.00030
|
||
|
59 7PZ 0.00005 -0.00232 -0.00245 0.00089 0.00009
|
||
|
60 8D 0 0.00000 -0.00012 -0.00012 0.00004 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00001 -0.00042 -0.00049 0.00017 0.00002
|
||
|
63 8D+2 0.00001 -0.00043 -0.00046 0.00016 0.00002
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 -0.00001 0.00031 0.00036 -0.00013 -0.00001
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00050 0.00043 -0.00016 -0.00001
|
||
|
68 9D+2 -0.00002 0.00058 0.00065 -0.00023 -0.00003
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S 0.00088 -0.00900 -0.01563 0.00501 0.00078
|
||
|
71 2S 0.00108 -0.01563 -0.02316 0.00768 0.00109
|
||
|
72 3S -0.00037 0.00501 0.00768 -0.00246 -0.00036
|
||
|
73 4S -0.00005 0.00078 0.00109 -0.00036 -0.00005
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PY 0.00007 -0.00047 -0.00100 0.00031 0.00005
|
||
|
76 5PZ 0.00004 -0.00052 -0.00078 0.00026 0.00004
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 6PY -0.00002 0.00011 0.00027 -0.00007 -0.00001
|
||
|
79 6PZ 0.00003 -0.00152 -0.00159 0.00057 0.00006
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 7PY -0.00019 0.00255 0.00386 -0.00125 -0.00018
|
||
|
82 7PZ -0.00005 0.00005 0.00047 -0.00012 -0.00003
|
||
|
83 8D 0 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.00001 -0.00030 -0.00038 0.00013 0.00002
|
||
|
86 8D+2 -0.00001 0.00008 0.00016 -0.00005 -0.00001
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 0.00001 -0.00020 -0.00026 0.00009 0.00001
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00000 -0.00051 -0.00044 0.00017 0.00001
|
||
|
91 9D+2 0.00002 -0.00024 -0.00035 0.00011 0.00002
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 5PX 0.00000
|
||
|
52 5PY 0.00000 0.00024
|
||
|
53 5PZ 0.00000 -0.00011 0.00005
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00000 -0.00007 0.00003 0.00000 0.00002
|
||
|
56 6PZ 0.00000 0.00002 0.00001 0.00000 -0.00001
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 -0.00054 0.00026 0.00000 0.00016
|
||
|
59 7PZ 0.00000 0.00020 -0.00009 0.00000 -0.00006
|
||
|
60 8D 0 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00003 -0.00002 0.00000 -0.00001
|
||
|
63 8D+2 0.00000 0.00004 -0.00002 0.00000 -0.00001
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 -0.00002 0.00001 0.00000 0.00001
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 -0.00005 0.00002 0.00000 0.00001
|
||
|
68 9D+2 0.00000 -0.00005 0.00002 0.00000 0.00001
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S 0.00000 0.00047 -0.00052 0.00000 -0.00011
|
||
|
71 2S 0.00000 0.00100 -0.00078 0.00000 -0.00027
|
||
|
72 3S 0.00000 -0.00031 0.00026 0.00000 0.00007
|
||
|
73 4S 0.00000 -0.00005 0.00004 0.00000 0.00001
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PY 0.00000 0.00002 -0.00003 0.00000 0.00000
|
||
|
76 5PZ 0.00000 0.00003 -0.00003 0.00000 -0.00001
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 6PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
79 6PZ 0.00000 0.00013 -0.00006 0.00000 -0.00004
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 7PY 0.00000 -0.00016 0.00013 0.00000 0.00004
|
||
|
82 7PZ 0.00000 0.00001 0.00001 0.00000 -0.00001
|
||
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.00000 0.00002 -0.00001 0.00000 -0.00001
|
||
|
86 8D+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 0.00000 0.00001 -0.00001 0.00000 0.00000
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00000 0.00005 -0.00002 0.00000 -0.00001
|
||
|
91 9D+2 0.00000 0.00002 -0.00001 0.00000 0.00000
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 6PZ 0.00007
|
||
|
57 7PX 0.00000 0.00000
|
||
|
58 7PY 0.00003 0.00000 0.00130
|
||
|
59 7PZ 0.00003 0.00000 -0.00043 0.00016
|
||
|
60 8D 0 0.00000 0.00000 -0.00002 0.00001 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 -0.00001 0.00000 -0.00008 0.00002 0.00000
|
||
|
63 8D+2 0.00000 0.00000 -0.00008 0.00003 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00006 -0.00002 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 -0.00003 0.00000 0.00008 -0.00004 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00011 -0.00004 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S -0.00152 0.00000 -0.00255 0.00005 -0.00001
|
||
|
71 2S -0.00159 0.00000 -0.00386 0.00047 0.00000
|
||
|
72 3S 0.00057 0.00000 0.00125 -0.00012 0.00000
|
||
|
73 4S 0.00006 0.00000 0.00018 -0.00003 0.00000
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PY -0.00013 0.00000 -0.00016 -0.00001 0.00000
|
||
|
76 5PZ -0.00006 0.00000 -0.00013 0.00001 0.00000
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 6PY 0.00004 0.00000 0.00004 0.00001 0.00000
|
||
|
79 6PZ 0.00002 0.00000 -0.00028 0.00011 0.00001
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 7PY 0.00028 0.00000 0.00064 -0.00007 0.00000
|
||
|
82 7PZ 0.00011 0.00000 0.00007 0.00004 0.00000
|
||
|
83 8D 0 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 -0.00002 0.00000 -0.00007 0.00001 0.00000
|
||
|
86 8D+2 0.00002 0.00000 0.00003 0.00000 0.00000
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 -0.00001 0.00000 -0.00004 0.00001 0.00000
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00003 0.00000 -0.00008 0.00004 0.00000
|
||
|
91 9D+2 -0.00002 0.00000 -0.00006 0.00001 0.00000
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 8D+1 0.00000
|
||
|
62 8D-1 0.00000 0.00001
|
||
|
63 8D+2 0.00000 0.00000 0.00001
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
68 9D+2 0.00000 -0.00001 -0.00001 0.00000 0.00001
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S 0.00000 0.00030 0.00008 0.00000 -0.00020
|
||
|
71 2S 0.00000 0.00038 0.00016 0.00000 -0.00026
|
||
|
72 3S 0.00000 -0.00013 -0.00005 0.00000 0.00009
|
||
|
73 4S 0.00000 -0.00002 -0.00001 0.00000 0.00001
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PY 0.00000 0.00002 0.00000 0.00000 -0.00001
|
||
|
76 5PZ 0.00000 0.00001 0.00001 0.00000 -0.00001
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 6PY 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
79 6PZ 0.00000 0.00002 0.00002 0.00000 -0.00001
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 7PY 0.00000 -0.00007 -0.00003 0.00000 0.00004
|
||
|
82 7PZ 0.00000 -0.00001 0.00000 0.00000 0.00001
|
||
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
91 9D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 9D+1 0.00000
|
||
|
67 9D-1 0.00000 0.00002
|
||
|
68 9D+2 0.00000 0.00001 0.00001
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S 0.00000 0.00051 -0.00024 0.00000 0.03504
|
||
|
71 2S 0.00000 0.00044 -0.00035 0.00000 0.03836
|
||
|
72 3S 0.00000 -0.00017 0.00011 0.00000 -0.01360
|
||
|
73 4S 0.00000 -0.00001 0.00002 0.00000 -0.00152
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PY 0.00000 0.00005 -0.00002 0.00000 0.00289
|
||
|
76 5PZ 0.00000 0.00002 -0.00001 0.00000 0.00133
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 6PY 0.00000 -0.00001 0.00000 0.00000 -0.00083
|
||
|
79 6PZ 0.00000 -0.00003 -0.00002 0.00000 -0.00006
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 7PY 0.00000 -0.00008 0.00006 0.00000 -0.00669
|
||
|
82 7PZ 0.00000 -0.00004 0.00001 0.00000 -0.00232
|
||
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 -0.00012
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.00000 0.00000 -0.00001 0.00000 0.00042
|
||
|
86 8D+2 0.00000 -0.00001 0.00000 0.00000 -0.00043
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00031
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00000 -0.00002 -0.00001 0.00000 -0.00050
|
||
|
91 9D+2 0.00000 0.00001 -0.00001 0.00000 0.00058
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 2S 0.04302
|
||
|
72 3S -0.01514 0.00541
|
||
|
73 4S -0.00173 0.00061 0.00007
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PY 0.00311 -0.00111 -0.00012 0.00000 0.00024
|
||
|
76 5PZ 0.00149 -0.00053 -0.00006 0.00000 0.00011
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 6PY -0.00089 0.00033 0.00004 0.00000 -0.00007
|
||
|
79 6PZ 0.00020 -0.00004 -0.00002 0.00000 -0.00002
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 7PY -0.00747 0.00265 0.00030 0.00000 -0.00054
|
||
|
82 7PZ -0.00245 0.00089 0.00009 0.00000 -0.00020
|
||
|
83 8D 0 -0.00012 0.00004 0.00000 0.00000 -0.00001
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.00049 -0.00017 -0.00002 0.00000 0.00003
|
||
|
86 8D+2 -0.00046 0.00016 0.00002 0.00000 -0.00004
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 0.00036 -0.00013 -0.00001 0.00000 0.00002
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 -0.00043 0.00016 0.00001 0.00000 -0.00005
|
||
|
91 9D+2 0.00065 -0.00023 -0.00003 0.00000 0.00005
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 5PZ 0.00005
|
||
|
77 6PX 0.00000 0.00000
|
||
|
78 6PY -0.00003 0.00000 0.00002
|
||
|
79 6PZ 0.00001 0.00000 0.00001 0.00007
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 7PY -0.00026 0.00000 0.00016 -0.00003 0.00000
|
||
|
82 7PZ -0.00009 0.00000 0.00006 0.00003 0.00000
|
||
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.00002 0.00000 -0.00001 0.00001 0.00000
|
||
|
86 8D+2 -0.00002 0.00000 0.00001 0.00000 0.00000
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 0.00001 0.00000 -0.00001 0.00000 0.00000
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 -0.00002 0.00000 0.00001 0.00003 0.00000
|
||
|
91 9D+2 0.00002 0.00000 -0.00001 0.00000 0.00000
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 7PY 0.00130
|
||
|
82 7PZ 0.00043 0.00016
|
||
|
83 8D 0 0.00002 0.00001 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 -0.00008 -0.00002 0.00000 0.00000 0.00001
|
||
|
86 8D+2 0.00008 0.00003 0.00000 0.00000 0.00000
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 -0.00006 -0.00002 0.00000 0.00000 0.00000
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00008 0.00004 0.00000 0.00000 0.00000
|
||
|
91 9D+2 -0.00011 -0.00004 0.00000 0.00000 0.00001
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 87 88 89 90
|
||
|
86 8D+2 0.00001
|
||
|
87 8D-2 0.00000 0.00000
|
||
|
88 9D 0 0.00000 0.00000 0.00000
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00001 0.00000 0.00000 0.00000 0.00002
|
||
|
91 9D+2 -0.00001 0.00000 0.00001 0.00000 -0.00001
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 92
|
||
|
91 9D+2 0.00001
|
||
|
92 9D-2 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 1.98348
|
||
|
2 2S -0.01919 0.43356
|
||
|
3 3S 0.02214 0.07348 0.02504
|
||
|
4 4S -0.01627 0.30988 0.04536 0.32052
|
||
|
5 5S -0.00029 0.01369 0.00177 0.01969 0.00201
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S -0.00035 0.02125 0.00200 0.01892 0.00069
|
||
|
48 2S -0.00252 0.03410 0.00431 0.03137 0.00101
|
||
|
49 3S 0.00020 -0.02540 -0.00359 -0.03217 -0.00274
|
||
|
50 4S 0.00002 -0.00109 -0.00013 -0.00171 -0.00020
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY -0.00009 0.00168 0.00029 0.00062 0.00001
|
||
|
53 5PZ -0.00002 0.00037 0.00007 0.00015 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY -0.00023 -0.00125 -0.00030 -0.00065 -0.00001
|
||
|
56 6PZ 0.00000 -0.00022 -0.00001 0.00000 0.00001
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00017 -0.00670 -0.00101 -0.00551 -0.00014
|
||
|
59 7PZ 0.00007 -0.00218 -0.00034 -0.00192 -0.00008
|
||
|
60 8D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 -0.00005 0.00010 0.00004 0.00002 0.00000
|
||
|
63 8D+2 -0.00007 0.00012 0.00004 0.00002 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 -0.00006 -0.00002 -0.00002 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00013 -0.00077 -0.00019 -0.00026 0.00000
|
||
|
68 9D+2 -0.00003 -0.00021 -0.00006 -0.00007 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S -0.00035 0.02125 0.00200 0.01892 0.00069
|
||
|
71 2S -0.00252 0.03410 0.00431 0.03137 0.00101
|
||
|
72 3S 0.00020 -0.02540 -0.00359 -0.03217 -0.00274
|
||
|
73 4S 0.00002 -0.00109 -0.00013 -0.00171 -0.00020
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PY -0.00009 0.00168 0.00029 0.00062 0.00001
|
||
|
76 5PZ -0.00002 0.00037 0.00007 0.00015 0.00000
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 6PY -0.00023 -0.00125 -0.00030 -0.00065 -0.00001
|
||
|
79 6PZ 0.00000 -0.00022 -0.00001 0.00000 0.00001
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 7PY 0.00017 -0.00670 -0.00101 -0.00551 -0.00014
|
||
|
82 7PZ 0.00007 -0.00218 -0.00034 -0.00192 -0.00008
|
||
|
83 8D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 -0.00005 0.00010 0.00004 0.00002 0.00000
|
||
|
86 8D+2 -0.00007 0.00012 0.00004 0.00002 0.00000
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 0.00000 -0.00006 -0.00002 -0.00002 0.00000
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00013 -0.00077 -0.00019 -0.00026 0.00000
|
||
|
91 9D+2 -0.00003 -0.00021 -0.00006 -0.00007 0.00000
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.10775
|
||
|
7 6PY 0.00000 0.11617
|
||
|
8 6PZ 0.00000 0.00000 0.09807
|
||
|
9 7PX 0.09390 0.00000 0.00000 0.21880
|
||
|
10 7PY 0.00000 0.09326 0.00000 0.00000 0.20015
|
||
|
11 7PZ 0.00000 0.00000 0.08636 0.00000 0.00000
|
||
|
12 8PX 0.02513 0.00000 0.00000 0.10883 0.00000
|
||
|
13 8PY 0.00000 0.02593 0.00000 0.00000 0.10342
|
||
|
14 8PZ 0.00000 0.00000 0.02104 0.00000 0.00000
|
||
|
15 9PX 0.00049 0.00000 0.00000 0.00287 0.00000
|
||
|
16 9PY 0.00000 0.00030 0.00000 0.00000 0.00161
|
||
|
17 9PZ 0.00000 0.00000 0.00027 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 0.00948 0.00172 0.00000 0.03710
|
||
|
48 2S 0.00000 0.01732 0.00315 0.00000 0.05876
|
||
|
49 3S 0.00000 -0.00229 0.00039 0.00000 -0.01028
|
||
|
50 4S 0.00000 -0.00004 0.00000 0.00000 -0.00021
|
||
|
51 5PX 0.00015 0.00000 0.00000 0.00066 0.00000
|
||
|
52 5PY 0.00000 0.00113 0.00032 0.00000 0.00140
|
||
|
53 5PZ 0.00000 0.00034 0.00001 0.00000 0.00062
|
||
|
54 6PX 0.00159 0.00000 0.00000 0.00572 0.00000
|
||
|
55 6PY 0.00000 -0.00030 -0.00012 0.00000 -0.00032
|
||
|
56 6PZ 0.00000 0.00038 0.00082 0.00000 0.00081
|
||
|
57 7PX 0.00027 0.00000 0.00000 0.00130 0.00000
|
||
|
58 7PY 0.00000 0.00063 -0.00021 0.00000 0.00364
|
||
|
59 7PZ 0.00000 -0.00014 -0.00004 0.00000 -0.00053
|
||
|
60 8D 0 0.00000 0.00001 0.00009 0.00000 -0.00001
|
||
|
61 8D+1 0.00003 0.00000 0.00000 0.00007 0.00000
|
||
|
62 8D-1 0.00000 0.00027 0.00003 0.00000 0.00015
|
||
|
63 8D+2 0.00000 0.00015 0.00008 0.00000 0.00000
|
||
|
64 8D-2 0.00021 0.00000 0.00000 0.00040 0.00000
|
||
|
65 9D 0 0.00000 0.00007 0.00002 0.00000 0.00024
|
||
|
66 9D+1 0.00009 0.00000 0.00000 0.00026 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00037 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00010 -0.00009 0.00000 0.00047
|
||
|
69 9D-2 0.00030 0.00000 0.00000 0.00083 0.00000
|
||
|
70 3 H 1S 0.00000 0.00948 0.00172 0.00000 0.03710
|
||
|
71 2S 0.00000 0.01732 0.00315 0.00000 0.05876
|
||
|
72 3S 0.00000 -0.00229 0.00039 0.00000 -0.01028
|
||
|
73 4S 0.00000 -0.00004 0.00000 0.00000 -0.00021
|
||
|
74 5PX 0.00015 0.00000 0.00000 0.00066 0.00000
|
||
|
75 5PY 0.00000 0.00113 0.00032 0.00000 0.00140
|
||
|
76 5PZ 0.00000 0.00034 0.00001 0.00000 0.00062
|
||
|
77 6PX 0.00159 0.00000 0.00000 0.00572 0.00000
|
||
|
78 6PY 0.00000 -0.00030 -0.00012 0.00000 -0.00032
|
||
|
79 6PZ 0.00000 0.00038 0.00082 0.00000 0.00081
|
||
|
80 7PX 0.00027 0.00000 0.00000 0.00130 0.00000
|
||
|
81 7PY 0.00000 0.00063 -0.00021 0.00000 0.00364
|
||
|
82 7PZ 0.00000 -0.00014 -0.00004 0.00000 -0.00053
|
||
|
83 8D 0 0.00000 0.00001 0.00009 0.00000 -0.00001
|
||
|
84 8D+1 0.00003 0.00000 0.00000 0.00007 0.00000
|
||
|
85 8D-1 0.00000 0.00027 0.00003 0.00000 0.00015
|
||
|
86 8D+2 0.00000 0.00015 0.00008 0.00000 0.00000
|
||
|
87 8D-2 0.00021 0.00000 0.00000 0.00040 0.00000
|
||
|
88 9D 0 0.00000 0.00007 0.00002 0.00000 0.00024
|
||
|
89 9D+1 0.00009 0.00000 0.00000 0.00026 0.00000
|
||
|
90 9D-1 0.00000 0.00000 0.00037 0.00000 0.00000
|
||
|
91 9D+2 0.00000 0.00010 -0.00009 0.00000 0.00047
|
||
|
92 9D-2 0.00030 0.00000 0.00000 0.00083 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.20332
|
||
|
12 8PX 0.00000 0.11898
|
||
|
13 8PY 0.00000 0.00000 0.11747
|
||
|
14 8PZ 0.09207 0.00000 0.00000 0.09165
|
||
|
15 9PX 0.00000 0.00586 0.00000 0.00000 0.00069
|
||
|
16 9PY 0.00000 0.00000 0.00342 0.00000 0.00000
|
||
|
17 9PZ 0.00159 0.00000 0.00000 0.00296 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00744 0.00000 0.02237 0.00390 0.00000
|
||
|
48 2S 0.01179 0.00000 0.04872 0.00853 0.00000
|
||
|
49 3S 0.00189 0.00000 -0.01440 0.00234 0.00000
|
||
|
50 4S 0.00001 0.00000 -0.00051 0.00001 0.00000
|
||
|
51 5PX 0.00000 0.00038 0.00000 0.00000 0.00001
|
||
|
52 5PY 0.00065 0.00000 -0.00016 0.00012 0.00000
|
||
|
53 5PZ 0.00014 0.00000 0.00014 0.00010 0.00000
|
||
|
54 6PX 0.00000 0.00429 0.00000 0.00000 0.00014
|
||
|
55 6PY -0.00028 0.00000 0.00024 -0.00009 0.00000
|
||
|
56 6PZ 0.00363 0.00000 0.00030 0.00290 0.00000
|
||
|
57 7PX 0.00000 0.00176 0.00000 0.00000 0.00011
|
||
|
58 7PY -0.00091 0.00000 0.00723 -0.00076 0.00000
|
||
|
59 7PZ -0.00018 0.00000 -0.00051 -0.00024 0.00000
|
||
|
60 8D 0 0.00014 0.00000 -0.00001 0.00002 0.00000
|
||
|
61 8D+1 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00013 0.00000 -0.00001 0.00004 0.00000
|
||
|
63 8D+2 0.00008 0.00000 -0.00004 0.00001 0.00000
|
||
|
64 8D-2 0.00000 0.00009 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00004 0.00000 0.00015 0.00002 0.00000
|
||
|
66 9D+1 0.00000 0.00013 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00118 0.00000 0.00000 0.00057 0.00000
|
||
|
68 9D+2 -0.00018 0.00000 0.00036 -0.00004 0.00000
|
||
|
69 9D-2 0.00000 0.00040 0.00000 0.00000 0.00001
|
||
|
70 3 H 1S 0.00744 0.00000 0.02237 0.00390 0.00000
|
||
|
71 2S 0.01179 0.00000 0.04872 0.00853 0.00000
|
||
|
72 3S 0.00189 0.00000 -0.01440 0.00234 0.00000
|
||
|
73 4S 0.00001 0.00000 -0.00051 0.00001 0.00000
|
||
|
74 5PX 0.00000 0.00038 0.00000 0.00000 0.00001
|
||
|
75 5PY 0.00065 0.00000 -0.00016 0.00012 0.00000
|
||
|
76 5PZ 0.00014 0.00000 0.00014 0.00010 0.00000
|
||
|
77 6PX 0.00000 0.00429 0.00000 0.00000 0.00014
|
||
|
78 6PY -0.00028 0.00000 0.00024 -0.00009 0.00000
|
||
|
79 6PZ 0.00363 0.00000 0.00030 0.00290 0.00000
|
||
|
80 7PX 0.00000 0.00176 0.00000 0.00000 0.00011
|
||
|
81 7PY -0.00091 0.00000 0.00723 -0.00076 0.00000
|
||
|
82 7PZ -0.00018 0.00000 -0.00051 -0.00024 0.00000
|
||
|
83 8D 0 0.00014 0.00000 -0.00001 0.00002 0.00000
|
||
|
84 8D+1 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.00013 0.00000 -0.00001 0.00004 0.00000
|
||
|
86 8D+2 0.00008 0.00000 -0.00004 0.00001 0.00000
|
||
|
87 8D-2 0.00000 0.00009 0.00000 0.00000 0.00000
|
||
|
88 9D 0 0.00004 0.00000 0.00015 0.00002 0.00000
|
||
|
89 9D+1 0.00000 0.00013 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00118 0.00000 0.00000 0.00057 0.00000
|
||
|
91 9D+2 -0.00018 0.00000 0.00036 -0.00004 0.00000
|
||
|
92 9D-2 0.00000 0.00040 0.00000 0.00000 0.00001
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.00024
|
||
|
17 9PZ 0.00000 0.00024
|
||
|
18 10D 0 0.00000 0.00000 0.00011
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00001
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00050
|
||
|
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 0.00017 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00062
|
||
|
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 0.00010
|
||
|
31 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00035 0.00005 0.00010 0.00000 0.00072
|
||
|
48 2S 0.00103 0.00017 0.00007 0.00000 0.00054
|
||
|
49 3S -0.00053 0.00012 0.00000 0.00000 -0.00003
|
||
|
50 4S -0.00005 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY -0.00001 0.00000 0.00001 0.00000 0.00008
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
54 6PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
55 6PY 0.00001 0.00000 0.00000 0.00000 -0.00001
|
||
|
56 6PZ 0.00000 0.00007 -0.00004 0.00000 -0.00002
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00036 -0.00001 0.00001 0.00000 0.00001
|
||
|
59 7PZ -0.00001 -0.00003 0.00000 0.00000 0.00001
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00001 -0.00001 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S 0.00035 0.00005 0.00010 0.00000 0.00072
|
||
|
71 2S 0.00103 0.00017 0.00007 0.00000 0.00054
|
||
|
72 3S -0.00053 0.00012 0.00000 0.00000 -0.00003
|
||
|
73 4S -0.00005 0.00000 0.00000 0.00000 0.00000
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PY -0.00001 0.00000 0.00001 0.00000 0.00008
|
||
|
76 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
77 6PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
78 6PY 0.00001 0.00000 0.00000 0.00000 -0.00001
|
||
|
79 6PZ 0.00000 0.00007 -0.00004 0.00000 -0.00002
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 7PY 0.00036 -0.00001 0.00001 0.00000 0.00001
|
||
|
82 7PZ -0.00001 -0.00003 0.00000 0.00000 0.00001
|
||
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00000 0.00001 -0.00001 0.00000 0.00000
|
||
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00054
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00093
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00011
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00277
|
||
|
26 11D+2 0.00075 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 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00106
|
||
|
31 12D+2 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00070 0.00000 0.00061 0.00000 0.00326
|
||
|
48 2S 0.00041 0.00000 0.00053 0.00000 0.00339
|
||
|
49 3S -0.00001 0.00000 0.00000 0.00000 -0.00031
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
52 5PY 0.00007 0.00000 -0.00003 0.00000 0.00009
|
||
|
53 5PZ 0.00001 0.00000 0.00001 0.00000 -0.00010
|
||
|
54 6PX 0.00000 0.00000 0.00000 -0.00007 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00002 0.00000 -0.00001
|
||
|
56 6PZ -0.00004 0.00000 -0.00021 0.00000 -0.00016
|
||
|
57 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
58 7PY 0.00002 0.00000 0.00010 0.00000 0.00011
|
||
|
59 7PZ 0.00000 0.00000 -0.00003 0.00000 0.00014
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
63 8D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
67 9D-1 0.00001 0.00000 -0.00004 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00003 0.00000 0.00002
|
||
|
69 9D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
70 3 H 1S 0.00070 0.00000 0.00061 0.00000 0.00326
|
||
|
71 2S 0.00041 0.00000 0.00053 0.00000 0.00339
|
||
|
72 3S -0.00001 0.00000 0.00000 0.00000 -0.00031
|
||
|
73 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
75 5PY 0.00007 0.00000 -0.00003 0.00000 0.00009
|
||
|
76 5PZ 0.00001 0.00000 0.00001 0.00000 -0.00010
|
||
|
77 6PX 0.00000 0.00000 0.00000 -0.00007 0.00000
|
||
|
78 6PY 0.00000 0.00000 0.00002 0.00000 -0.00001
|
||
|
79 6PZ -0.00004 0.00000 -0.00021 0.00000 -0.00016
|
||
|
80 7PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
81 7PY 0.00002 0.00000 0.00010 0.00000 0.00011
|
||
|
82 7PZ 0.00000 0.00000 -0.00003 0.00000 0.00014
|
||
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
86 8D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
87 8D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
90 9D-1 0.00001 0.00000 -0.00004 0.00000 0.00000
|
||
|
91 9D+2 0.00000 0.00000 0.00003 0.00000 0.00002
|
||
|
92 9D-2 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00367
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 12D 0 0.00000 0.00000 0.00012
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00000 0.00000 0.00000 0.00000 0.00122
|
||
|
31 12D+2 0.00036 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 13F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 13F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00350 0.00000 0.00003 0.00000 0.00094
|
||
|
48 2S 0.00287 0.00000 0.00002 0.00000 0.00180
|
||
|
49 3S -0.00010 0.00000 -0.00005 0.00000 -0.00039
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY -0.00002 0.00000 0.00000 0.00000 -0.00001
|
||
|
53 5PZ 0.00002 0.00000 0.00001 0.00000 -0.00004
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00006 0.00000 0.00000 0.00000 0.00001
|
||
|
56 6PZ -0.00016 0.00000 0.00003 0.00000 -0.00009
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00032 0.00000 0.00001 0.00000 0.00020
|
||
|
59 7PZ -0.00002 0.00000 -0.00004 0.00000 0.00018
|
||
|
60 8D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00001 0.00000 0.00000 0.00000 -0.00001
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00005 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 -0.00003 0.00000 0.00000 0.00000 0.00001
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S 0.00350 0.00000 0.00003 0.00000 0.00094
|
||
|
71 2S 0.00287 0.00000 0.00002 0.00000 0.00180
|
||
|
72 3S -0.00010 0.00000 -0.00005 0.00000 -0.00039
|
||
|
73 4S 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PY -0.00002 0.00000 0.00000 0.00000 -0.00001
|
||
|
76 5PZ 0.00002 0.00000 0.00001 0.00000 -0.00004
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 6PY 0.00006 0.00000 0.00000 0.00000 0.00001
|
||
|
79 6PZ -0.00016 0.00000 0.00003 0.00000 -0.00009
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 7PY 0.00032 0.00000 0.00001 0.00000 0.00020
|
||
|
82 7PZ -0.00002 0.00000 -0.00004 0.00000 0.00018
|
||
|
83 8D 0 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 0.00001 0.00000 0.00000 0.00000 -0.00001
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00005 0.00000 0.00000 0.00000 0.00000
|
||
|
91 9D+2 -0.00003 0.00000 0.00000 0.00000 0.00001
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 12D+2 0.00015
|
||
|
32 12D-2 0.00000 0.00000
|
||
|
33 13F 0 0.00000 0.00000 0.00002
|
||
|
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 0.00002 0.00000 0.00000
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00029 0.00000 0.00010 0.00000 0.00001
|
||
|
48 2S 0.00038 0.00000 0.00002 0.00000 0.00000
|
||
|
49 3S -0.00011 0.00000 0.00000 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY -0.00002 0.00000 0.00001 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00012 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S 0.00029 0.00000 0.00010 0.00000 0.00001
|
||
|
71 2S 0.00038 0.00000 0.00002 0.00000 0.00000
|
||
|
72 3S -0.00011 0.00000 0.00000 0.00000 0.00000
|
||
|
73 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PY -0.00002 0.00000 0.00001 0.00000 0.00000
|
||
|
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 6PY 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
79 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 7PY 0.00012 0.00000 0.00000 0.00000 0.00000
|
||
|
82 7PZ -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
91 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 13F+2 0.00004
|
||
|
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 0.00003
|
||
|
40 14F 0 0.00000 0.00000 0.00000 0.00000 0.00008
|
||
|
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 0.00004 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 0.00002 0.00000
|
||
|
47 2 H 1S 0.00023 0.00000 0.00000 0.00024 0.00019
|
||
|
48 2S 0.00006 0.00000 0.00000 0.00008 0.00010
|
||
|
49 3S 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY 0.00001 0.00000 0.00000 0.00000 -0.00001
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
54 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
55 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S 0.00023 0.00000 0.00000 0.00024 0.00019
|
||
|
71 2S 0.00006 0.00000 0.00000 0.00008 0.00010
|
||
|
72 3S 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
73 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PY 0.00001 0.00000 0.00000 0.00000 -0.00001
|
||
|
76 5PZ 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
77 6PX 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
78 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 6PZ 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 7PY 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 14F+1 0.00000
|
||
|
42 14F-1 0.00000 0.00000
|
||
|
43 14F+2 0.00000 0.00000 0.00012
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
46 14F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 2 H 1S 0.00000 -0.00001 0.00036 0.00000 0.00000
|
||
|
48 2S 0.00000 -0.00001 0.00018 0.00000 0.00000
|
||
|
49 3S 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
50 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
52 5PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 -0.00005
|
||
|
55 6PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
70 3 H 1S 0.00000 -0.00001 0.00036 0.00000 0.00000
|
||
|
71 2S 0.00000 -0.00001 0.00018 0.00000 0.00000
|
||
|
72 3S 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
73 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
75 5PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
76 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00000 -0.00005
|
||
|
78 6PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
79 6PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 7PY 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
82 7PZ 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
46 47 48 49 50
|
||
|
46 14F-3 0.00007
|
||
|
47 2 H 1S 0.00038 0.07251
|
||
|
48 2S 0.00029 0.05696 0.09238
|
||
|
49 3S -0.00001 -0.00909 -0.02024 0.01418
|
||
|
50 4S 0.00000 -0.00042 -0.00122 0.00097 0.00015
|
||
|
51 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 5PY -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
53 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 6PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
56 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 7PY 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
59 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S 0.00038 0.00000 -0.00051 0.00126 0.00017
|
||
|
71 2S 0.00029 -0.00051 -0.00400 0.00523 0.00063
|
||
|
72 3S -0.00001 0.00126 0.00523 -0.00075 -0.00031
|
||
|
73 4S 0.00000 0.00017 0.00063 -0.00031 -0.00008
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PY -0.00002 0.00000 -0.00004 0.00005 0.00000
|
||
|
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 6PY 0.00001 0.00001 0.00008 -0.00005 0.00000
|
||
|
79 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 7PY 0.00003 0.00098 0.00325 -0.00187 -0.00010
|
||
|
82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 8D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 0.00000 0.00004 0.00010 -0.00002 0.00000
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 9D+2 -0.00001 0.00006 0.00015 -0.00007 0.00000
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 5PX 0.00007
|
||
|
52 5PY 0.00000 0.00050
|
||
|
53 5PZ 0.00000 0.00000 0.00013
|
||
|
54 6PX 0.00014 0.00000 0.00000 0.00075
|
||
|
55 6PY 0.00000 -0.00009 0.00000 0.00000 0.00004
|
||
|
56 6PZ 0.00000 0.00000 0.00007 0.00000 0.00000
|
||
|
57 7PX 0.00001 0.00000 0.00000 0.00011 0.00000
|
||
|
58 7PY 0.00000 -0.00020 0.00000 0.00000 0.00020
|
||
|
59 7PZ 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
71 2S 0.00000 -0.00004 0.00000 0.00000 0.00008
|
||
|
72 3S 0.00000 0.00005 0.00000 0.00000 -0.00005
|
||
|
73 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00005 0.00000
|
||
|
78 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00003 0.00000
|
||
|
81 7PY 0.00000 0.00002 0.00000 0.00000 -0.00002
|
||
|
82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 6PZ 0.00062
|
||
|
57 7PX 0.00000 0.00004
|
||
|
58 7PY 0.00000 0.00000 0.00274
|
||
|
59 7PZ -0.00004 0.00000 0.00000 0.00036
|
||
|
60 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S 0.00000 0.00000 0.00098 0.00000 0.00000
|
||
|
71 2S 0.00000 0.00000 0.00325 0.00000 0.00000
|
||
|
72 3S 0.00000 0.00000 -0.00187 0.00000 0.00000
|
||
|
73 4S 0.00000 0.00000 -0.00010 0.00000 0.00000
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PY 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 6PX 0.00000 0.00003 0.00000 0.00000 0.00000
|
||
|
78 6PY 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
79 6PZ 0.00003 0.00000 0.00000 0.00002 0.00000
|
||
|
80 7PX 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
81 7PY 0.00000 0.00000 -0.00024 0.00000 0.00000
|
||
|
82 7PZ 0.00002 0.00000 0.00000 0.00005 0.00000
|
||
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00004 0.00000 0.00000 0.00002 0.00000
|
||
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 9D-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 8D+1 0.00000
|
||
|
62 8D-1 0.00000 0.00002
|
||
|
63 8D+2 0.00000 0.00000 0.00001
|
||
|
64 8D-2 0.00000 0.00000 0.00000 0.00001
|
||
|
65 9D 0 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
66 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 9D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
70 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
71 2S 0.00000 0.00000 -0.00001 0.00000 0.00010
|
||
|
72 3S 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
73 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
78 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68 69 70
|
||
|
66 9D+1 0.00001
|
||
|
67 9D-1 0.00000 0.00005
|
||
|
68 9D+2 0.00000 0.00000 0.00003
|
||
|
69 9D-2 0.00000 0.00000 0.00000 0.00001
|
||
|
70 3 H 1S 0.00000 0.00000 0.00006 0.00000 0.07251
|
||
|
71 2S 0.00000 0.00000 0.00015 0.00000 0.05696
|
||
|
72 3S 0.00000 0.00000 -0.00007 0.00000 -0.00909
|
||
|
73 4S 0.00000 0.00000 0.00000 0.00000 -0.00042
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
78 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
79 6PZ 0.00000 0.00004 0.00000 0.00000 0.00000
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
81 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
82 7PZ 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00000 0.00002 0.00000 0.00000 0.00000
|
||
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 2S 0.09238
|
||
|
72 3S -0.02024 0.01418
|
||
|
73 4S -0.00122 0.00097 0.00015
|
||
|
74 5PX 0.00000 0.00000 0.00000 0.00007
|
||
|
75 5PY 0.00000 0.00000 0.00000 0.00000 0.00050
|
||
|
76 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
77 6PX 0.00000 0.00000 0.00000 0.00014 0.00000
|
||
|
78 6PY 0.00000 0.00000 0.00000 0.00000 -0.00009
|
||
|
79 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
80 7PX 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
81 7PY 0.00000 0.00000 0.00000 0.00000 -0.00020
|
||
|
82 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
76 77 78 79 80
|
||
|
76 5PZ 0.00013
|
||
|
77 6PX 0.00000 0.00075
|
||
|
78 6PY 0.00000 0.00000 0.00004
|
||
|
79 6PZ 0.00007 0.00000 0.00000 0.00062
|
||
|
80 7PX 0.00000 0.00011 0.00000 0.00000 0.00004
|
||
|
81 7PY 0.00000 0.00000 0.00020 0.00000 0.00000
|
||
|
82 7PZ -0.00004 0.00000 0.00000 -0.00004 0.00000
|
||
|
83 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
81 82 83 84 85
|
||
|
81 7PY 0.00274
|
||
|
82 7PZ 0.00000 0.00036
|
||
|
83 8D 0 0.00000 0.00000 0.00000
|
||
|
84 8D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
85 8D-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
86 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
87 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
88 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
86 87 88 89 90
|
||
|
86 8D+2 0.00001
|
||
|
87 8D-2 0.00000 0.00001
|
||
|
88 9D 0 0.00000 0.00000 0.00001
|
||
|
89 9D+1 0.00000 0.00000 0.00000 0.00001
|
||
|
90 9D-1 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
91 9D+2 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
92 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
91 92
|
||
|
91 9D+2 0.00003
|
||
|
92 9D-2 0.00000 0.00001
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 C 1S 1.96432 0.98244 0.98187 0.00057
|
||
|
2 2S 0.85088 0.46335 0.38753 0.07582
|
||
|
3 3S 0.16999 0.09229 0.07770 0.01459
|
||
|
4 4S 0.69676 0.38039 0.31637 0.06401
|
||
|
5 5S 0.03397 0.01955 0.01442 0.00513
|
||
|
6 6PX 0.23256 0.23256 0.00000 0.23256
|
||
|
7 6PY 0.28987 0.14494 0.14494 0.00000
|
||
|
8 6PZ 0.21882 0.20643 0.01239 0.19403
|
||
|
9 7PX 0.44290 0.44290 0.00000 0.44290
|
||
|
10 7PY 0.58207 0.29104 0.29104 0.00000
|
||
|
11 7PZ 0.43447 0.40661 0.02786 0.37874
|
||
|
12 8PX 0.27292 0.27292 0.00000 0.27292
|
||
|
13 8PY 0.37799 0.18899 0.18899 0.00000
|
||
|
14 8PZ 0.24258 0.22718 0.01540 0.21178
|
||
|
15 9PX 0.01046 0.01046 0.00000 0.01046
|
||
|
16 9PY 0.00789 0.00395 0.00395 0.00000
|
||
|
17 9PZ 0.00581 0.00563 0.00018 0.00546
|
||
|
18 10D 0 0.00055 0.00037 0.00018 0.00019
|
||
|
19 10D+1 0.00001 0.00001 0.00000 0.00001
|
||
|
20 10D-1 0.00382 0.00191 0.00191 0.00000
|
||
|
21 10D+2 0.00365 0.00217 0.00148 0.00069
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00300 0.00188 0.00112 0.00076
|
||
|
24 11D+1 -0.00004 -0.00004 0.00000 -0.00004
|
||
|
25 11D-1 0.01727 0.00863 0.00863 0.00000
|
||
|
26 11D+2 0.01772 0.01044 0.00728 0.00316
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12D 0 0.00011 -0.00007 0.00018 -0.00025
|
||
|
29 12D+1 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12D-1 0.00761 0.00380 0.00380 0.00000
|
||
|
31 12D+2 0.00187 0.00086 0.00100 -0.00014
|
||
|
32 12D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
33 13F 0 0.00029 0.00014 0.00015 -0.00002
|
||
|
34 13F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
35 13F-1 0.00004 0.00002 0.00002 0.00000
|
||
|
36 13F+2 0.00068 0.00032 0.00036 -0.00004
|
||
|
37 13F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
38 13F+3 -0.00003 -0.00003 0.00000 -0.00003
|
||
|
39 13F-3 0.00072 0.00036 0.00036 0.00000
|
||
|
40 14F 0 0.00066 0.00029 0.00037 -0.00008
|
||
|
41 14F+1 0.00000 0.00000 0.00000 0.00000
|
||
|
42 14F-1 -0.00005 -0.00003 -0.00003 0.00000
|
||
|
43 14F+2 0.00124 0.00054 0.00070 -0.00015
|
||
|
44 14F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 14F+3 -0.00010 -0.00010 0.00000 -0.00010
|
||
|
46 14F-3 0.00144 0.00072 0.00072 0.00000
|
||
|
47 2 H 1S 0.25854 0.13284 0.12571 0.00713
|
||
|
48 2S 0.36122 0.18467 0.17655 0.00812
|
||
|
49 3S -0.09818 -0.05014 -0.04804 -0.00209
|
||
|
50 4S -0.00412 -0.00216 -0.00197 -0.00019
|
||
|
51 5PX 0.00138 0.00138 0.00000 0.00138
|
||
|
52 5PY 0.00638 0.00329 0.00309 0.00020
|
||
|
53 5PZ 0.00196 0.00127 0.00069 0.00057
|
||
|
54 6PX 0.01271 0.01271 0.00000 0.01271
|
||
|
55 6PY -0.00301 -0.00151 -0.00151 0.00000
|
||
|
56 6PZ 0.00875 0.00869 0.00006 0.00863
|
||
|
57 7PX 0.00364 0.00364 0.00000 0.00364
|
||
|
58 7PY 0.00250 0.00185 0.00065 0.00120
|
||
|
59 7PZ -0.00548 -0.00429 -0.00119 -0.00310
|
||
|
60 8D 0 0.00023 0.00021 0.00002 0.00019
|
||
|
61 8D+1 0.00012 0.00012 0.00000 0.00012
|
||
|
62 8D-1 0.00070 0.00049 0.00021 0.00029
|
||
|
63 8D+2 0.00039 0.00022 0.00016 0.00006
|
||
|
64 8D-2 0.00072 0.00072 0.00000 0.00072
|
||
|
65 9D 0 0.00054 0.00033 0.00021 0.00013
|
||
|
66 9D+1 0.00050 0.00050 0.00000 0.00050
|
||
|
67 9D-1 0.00116 0.00148 -0.00032 0.00180
|
||
|
68 9D+2 0.00043 0.00018 0.00025 -0.00006
|
||
|
69 9D-2 0.00159 0.00159 0.00000 0.00159
|
||
|
70 3 H 1S 0.25854 0.13284 0.12571 0.00713
|
||
|
71 2S 0.36122 0.18467 0.17655 0.00812
|
||
|
72 3S -0.09818 -0.05014 -0.04804 -0.00209
|
||
|
73 4S -0.00412 -0.00216 -0.00197 -0.00019
|
||
|
74 5PX 0.00138 0.00138 0.00000 0.00138
|
||
|
75 5PY 0.00638 0.00329 0.00309 0.00020
|
||
|
76 5PZ 0.00196 0.00127 0.00069 0.00057
|
||
|
77 6PX 0.01271 0.01271 0.00000 0.01271
|
||
|
78 6PY -0.00301 -0.00151 -0.00151 0.00000
|
||
|
79 6PZ 0.00875 0.00869 0.00006 0.00863
|
||
|
80 7PX 0.00364 0.00364 0.00000 0.00364
|
||
|
81 7PY 0.00250 0.00185 0.00065 0.00120
|
||
|
82 7PZ -0.00548 -0.00429 -0.00119 -0.00310
|
||
|
83 8D 0 0.00023 0.00021 0.00002 0.00019
|
||
|
84 8D+1 0.00012 0.00012 0.00000 0.00012
|
||
|
85 8D-1 0.00070 0.00049 0.00021 0.00029
|
||
|
86 8D+2 0.00039 0.00022 0.00016 0.00006
|
||
|
87 8D-2 0.00072 0.00072 0.00000 0.00072
|
||
|
88 9D 0 0.00054 0.00033 0.00021 0.00013
|
||
|
89 9D+1 0.00050 0.00050 0.00000 0.00050
|
||
|
90 9D-1 0.00116 0.00148 -0.00032 0.00180
|
||
|
91 9D+2 0.00043 0.00018 0.00025 -0.00006
|
||
|
92 9D-2 0.00159 0.00159 0.00000 0.00159
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3
|
||
|
1 C 6.294107 0.300298 0.300298
|
||
|
2 H 0.300298 0.238838 0.013514
|
||
|
3 H 0.300298 0.013514 0.238838
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2 3
|
||
|
1 C 1.892633 0.010153 0.010153
|
||
|
2 H 0.010153 0.029584 0.003794
|
||
|
3 H 0.010153 0.003794 0.029584
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 C -0.894702 1.912939
|
||
|
2 H 0.447351 0.043531
|
||
|
3 H 0.447351 0.043531
|
||
|
Sum of Mulliken charges = 0.00000 2.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 C 0.000000 2.000000
|
||
|
Electronic spatial extent (au): <R**2>= 24.2632
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= -0.5777 Tot= 0.5777
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -8.2618 YY= -5.8707 ZZ= -7.7085
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -0.9815 YY= 1.4096 ZZ= -0.4282
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.9578 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= -0.3451 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= -0.9368 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -10.4313 YYYY= -13.2873 ZZZZ= -10.5862 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -4.5617 XXZZ= -3.5225 YYZZ= -4.1573
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 6.140519694204D+00 E-N=-1.027521332302D+02 KE= 3.887878023580D+01
|
||
|
Symmetry A1 KE= 3.577952451668D+01
|
||
|
Symmetry A2 KE=-3.640588913487D-21
|
||
|
Symmetry B1 KE= 1.140394464024D+00
|
||
|
Symmetry B2 KE= 1.958861255103D+00
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1)--O -11.268082 16.030320
|
||
|
2 (A1)--O -0.941536 1.245603
|
||
|
3 (B2)--O -0.625397 0.979431
|
||
|
4 (A1)--O -0.448201 1.227680
|
||
|
5 (B1)--O -0.402043 1.140394
|
||
|
6 (A1)--V 0.030549 0.058353
|
||
|
7 (B2)--V 0.045096 0.057668
|
||
|
8 (A1)--V 0.088951 0.126406
|
||
|
9 (B1)--V 0.094340 0.143158
|
||
|
10 (B2)--V 0.137245 0.172281
|
||
|
11 (A1)--V 0.140209 0.255467
|
||
|
12 (A1)--V 0.199386 0.342394
|
||
|
13 (B2)--V 0.226486 0.339079
|
||
|
14 (A2)--V 0.258454 0.295987
|
||
|
15 (A1)--V 0.283995 0.349559
|
||
|
16 (B1)--V 0.288511 0.331467
|
||
|
17 (B2)--V 0.335010 0.378842
|
||
|
18 (A1)--V 0.335104 0.420546
|
||
|
19 (B1)--V 0.341863 0.422680
|
||
|
20 (B2)--V 0.372061 0.439618
|
||
|
21 (A1)--V 0.395897 0.714714
|
||
|
22 (A1)--V 0.409294 0.627280
|
||
|
23 (A2)--V 0.416858 0.438065
|
||
|
24 (B2)--V 0.433463 0.647847
|
||
|
25 (A1)--V 0.538993 0.844790
|
||
|
26 (B1)--V 0.578775 1.006248
|
||
|
27 (B2)--V 0.696862 0.981328
|
||
|
28 (A1)--V 0.736353 1.281170
|
||
|
29 (B2)--V 0.795768 1.312118
|
||
|
30 (A2)--V 0.845499 1.017808
|
||
|
31 (B1)--V 0.878142 1.016087
|
||
|
32 (A1)--V 0.883234 1.032700
|
||
|
33 (B2)--V 0.916527 1.075463
|
||
|
34 (A1)--V 0.942534 1.403347
|
||
|
35 (B1)--V 0.957079 1.050306
|
||
|
36 (A1)--V 0.978215 1.278775
|
||
|
37 (B2)--V 0.991580 1.076714
|
||
|
38 (A2)--V 1.017129 1.063341
|
||
|
39 (B2)--V 1.029550 1.243668
|
||
|
40 (A1)--V 1.071172 1.214977
|
||
|
41 (B1)--V 1.073325 1.223775
|
||
|
42 (A2)--V 1.093589 1.283507
|
||
|
43 (A1)--V 1.098448 1.252702
|
||
|
44 (B1)--V 1.252481 1.403895
|
||
|
45 (A1)--V 1.256170 1.404654
|
||
|
46 (B2)--V 1.367396 1.456947
|
||
|
47 (A2)--V 1.386238 1.450896
|
||
|
48 (B2)--V 1.441225 1.650878
|
||
|
49 (A1)--V 1.447040 1.765247
|
||
|
50 (A1)--V 1.538114 1.930415
|
||
|
51 (B1)--V 1.549449 1.642210
|
||
|
52 (B2)--V 1.630189 2.003138
|
||
|
53 (B1)--V 1.635788 2.338505
|
||
|
54 (A1)--V 1.923723 2.393718
|
||
|
55 (B2)--V 1.924585 2.713584
|
||
|
56 (A2)--V 2.052587 2.241710
|
||
|
57 (B2)--V 2.093701 2.323864
|
||
|
58 (A1)--V 2.252001 3.839614
|
||
|
59 (B2)--V 2.859793 3.813841
|
||
|
60 (B1)--V 2.863601 5.033202
|
||
|
61 (A1)--V 2.952730 4.478711
|
||
|
62 (A1)--V 2.968049 5.019796
|
||
|
63 (A2)--V 3.204882 4.062377
|
||
|
64 (B1)--V 3.343327 4.353537
|
||
|
65 (A1)--V 3.400408 4.260552
|
||
|
66 (B2)--V 3.421052 4.184855
|
||
|
67 (B1)--V 3.427855 3.896785
|
||
|
68 (A1)--V 3.429838 4.110013
|
||
|
69 (A2)--V 3.511240 4.019237
|
||
|
70 (B1)--V 3.558761 4.372909
|
||
|
71 (B2)--V 3.568180 4.237609
|
||
|
72 (A1)--V 3.611076 4.535369
|
||
|
73 (B2)--V 3.764715 5.549186
|
||
|
74 (A1)--V 3.832114 4.535976
|
||
|
75 (B2)--V 4.009627 5.374142
|
||
|
76 (A2)--V 4.199968 4.616464
|
||
|
77 (A1)--V 4.222769 4.650666
|
||
|
78 (B2)--V 4.237599 4.633294
|
||
|
79 (B1)--V 4.241051 4.689450
|
||
|
80 (A1)--V 4.620769 5.433868
|
||
|
81 (B1)--V 4.646678 5.159862
|
||
|
82 (A2)--V 4.711528 5.192316
|
||
|
83 (A1)--V 4.909924 5.412496
|
||
|
84 (B2)--V 4.922778 5.386249
|
||
|
85 (A2)--V 5.223281 5.883445
|
||
|
86 (B2)--V 5.265019 6.172650
|
||
|
87 (B1)--V 5.301173 5.815296
|
||
|
88 (A1)--V 5.662808 7.706622
|
||
|
89 (A1)--V 5.890020 7.241101
|
||
|
90 (B2)--V 6.053955 6.802289
|
||
|
91 (B2)--V 6.355219 7.226241
|
||
|
92 (A1)--V 14.790179 34.575350
|
||
|
Total kinetic energy from orbitals= 4.124685435193D+01
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 C(13) 0.40047 225.10201 80.32199 75.08595
|
||
|
2 H(1) 0.01272 28.43194 10.14522 9.48387
|
||
|
3 H(1) 0.01272 28.43194 10.14522 9.48387
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.687109 -1.077506 0.390398
|
||
|
2 Atom -0.051884 0.093808 -0.041924
|
||
|
3 Atom -0.051884 0.093808 -0.041924
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 -0.079374
|
||
|
3 Atom 0.000000 0.000000 0.079374
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa -1.0775 -144.591 -51.594 -48.230 0.0000 1.0000 0.0000
|
||
|
1 C(13) Bbb 0.3904 52.388 18.693 17.475 0.0000 0.0000 1.0000
|
||
|
Bcc 0.6871 92.203 32.900 30.756 1.0000 0.0000 0.0000
|
||
|
|
||
|
Baa -0.0785 -41.878 -14.943 -13.969 0.0000 0.4184 0.9083
|
||
|
2 H(1) Bbb -0.0519 -27.683 -9.878 -9.234 1.0000 0.0000 0.0000
|
||
|
Bcc 0.1304 69.561 24.821 23.203 0.0000 0.9083 -0.4184
|
||
|
|
||
|
Baa -0.0785 -41.878 -14.943 -13.969 0.0000 -0.4184 0.9083
|
||
|
3 H(1) Bbb -0.0519 -27.683 -9.878 -9.234 1.0000 0.0000 0.0000
|
||
|
Bcc 0.1304 69.561 24.821 23.203 0.0000 0.9083 0.4184
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Thu Apr 4 22:19:31 2019, MaxMem= 13421772800 cpu: 8.9
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-3-8\SP\ROCCSD(T)-FC\Aug-CC-pVTZ\C1H2(3)\LOOS\04-Apr-2
|
||
|
019\0\\#p ROCCSD(T) aug-cc-pVTZ pop=full gfprint\\G2\\0,3\C\H,1,1.0809
|
||
|
7342\H,1,1.08097342,2,133.83742404\\Version=ES64L-G09RevD.01\State=3-B
|
||
|
1\HF=-38.9324439\MP2=-39.0574467\MP3=-39.073897\PUHF=-38.9324439\PMP2-
|
||
|
0=-39.0574467\MP4SDQ=-39.0758107\CCSD=-39.0763548\CCSD(T)=-39.0800456\
|
||
|
RMSD=2.046e-09\PG=C02V [C2(C1),SGV(H2)]\\@
|
||
|
|
||
|
|
||
|
A warm smile is the universal language of kindness.
|
||
|
-- William Arthur Ward
|
||
|
Job cpu time: 0 days 1 hours 22 minutes 4.0 seconds.
|
||
|
File lengths (MBytes): RWF= 96 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Thu Apr 4 22:19:31 2019.
|