4234 lines
273 KiB
Plaintext
4234 lines
273 KiB
Plaintext
|
Entering Gaussian System, Link 0=g09
|
||
|
Input=CH3Cl.inp
|
||
|
Output=CH3Cl.out
|
||
|
Initial command:
|
||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43352/Gau-7000.inp" -scrdir="/mnt/beegfs/tmpdir/43352/"
|
||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 7001.
|
||
|
|
||
|
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
|
||
|
5-Apr-2019
|
||
|
******************************************
|
||
|
-----------------------------------------------------------------
|
||
|
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfprint
|
||
|
-----------------------------------------------------------------
|
||
|
1/38=1/1;
|
||
|
2/12=2,17=6,18=5,40=1/2;
|
||
|
3/5=16,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||
|
4//1;
|
||
|
5/5=2,38=5/2;
|
||
|
8/5=-1,6=4,9=120000,10=3/1,4;
|
||
|
9/5=7,14=2/13;
|
||
|
6/7=3/1;
|
||
|
99/5=1,9=1/99;
|
||
|
Leave Link 1 at Fri Apr 5 14:56:40 2019, MaxMem= 0 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||
|
--
|
||
|
G2
|
||
|
--
|
||
|
Symbolic Z-matrix:
|
||
|
Charge = 0 Multiplicity = 1
|
||
|
C
|
||
|
Cl 1 CCl
|
||
|
H 1 CH 2 HCCl
|
||
|
H 1 CH 2 HCCl 3 120. 0
|
||
|
H 1 CH 2 HCCl 3 240. 0
|
||
|
Variables:
|
||
|
CCl 1.79886
|
||
|
CH 1.08881
|
||
|
HCCl 108.3078
|
||
|
|
||
|
NAtoms= 5 NQM= 5 NQMF= 0 NMMI= 0 NMMIF= 0
|
||
|
NMic= 0 NMicF= 0.
|
||
|
Isotopes and Nuclear Properties:
|
||
|
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
|
||
|
in nuclear magnetons)
|
||
|
|
||
|
Atom 1 2 3 4 5
|
||
|
IAtWgt= 12 35 1 1 1
|
||
|
AtmWgt= 12.0000000 34.9688527 1.0078250 1.0078250 1.0078250
|
||
|
NucSpn= 0 3 1 1 1
|
||
|
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
|
||
|
NQMom= 0.0000000 -8.1650000 0.0000000 0.0000000 0.0000000
|
||
|
NMagM= 0.0000000 0.8218740 2.7928460 2.7928460 2.7928460
|
||
|
AtZNuc= 6.0000000 17.0000000 1.0000000 1.0000000 1.0000000
|
||
|
Leave Link 101 at Fri Apr 5 14:56:41 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
|
||
|
Input orientation:
|
||
|
---------------------------------------------------------------------
|
||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||
|
Number Number Type X Y Z
|
||
|
---------------------------------------------------------------------
|
||
|
1 6 0 0.000000 0.000000 0.000000
|
||
|
2 17 0 0.000000 0.000000 1.798856
|
||
|
3 1 0 1.033698 0.000000 -0.342019
|
||
|
4 1 0 -0.516849 -0.895209 -0.342019
|
||
|
5 1 0 -0.516849 0.895209 -0.342019
|
||
|
---------------------------------------------------------------------
|
||
|
Distance matrix (angstroms):
|
||
|
1 2 3 4 5
|
||
|
1 C 0.000000
|
||
|
2 Cl 1.798856 0.000000
|
||
|
3 H 1.088811 2.377369 0.000000
|
||
|
4 H 1.088811 2.377369 1.790418 0.000000
|
||
|
5 H 1.088811 2.377369 1.790418 1.790418 0.000000
|
||
|
Stoichiometry CH3Cl
|
||
|
Framework group C3V[C3(CCl),3SGV(H)]
|
||
|
Deg. of freedom 3
|
||
|
Full point group C3V NOp 6
|
||
|
Largest Abelian subgroup CS NOp 2
|
||
|
Largest concise Abelian subgroup CS NOp 2
|
||
|
Standard orientation:
|
||
|
---------------------------------------------------------------------
|
||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||
|
Number Number Type X Y Z
|
||
|
---------------------------------------------------------------------
|
||
|
1 6 0 0.000000 0.000000 -1.136712
|
||
|
2 17 0 0.000000 0.000000 0.662145
|
||
|
3 1 0 0.000000 1.033698 -1.478731
|
||
|
4 1 0 0.895209 -0.516849 -1.478731
|
||
|
5 1 0 -0.895209 -0.516849 -1.478731
|
||
|
---------------------------------------------------------------------
|
||
|
Rotational constants (GHZ): 156.4310754 13.1080532 13.1080532
|
||
|
Leave Link 202 at Fri Apr 5 14:56:41 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||
|
Standard basis: Aug-CC-pVDZ (5D, 7F)
|
||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||
|
Ernie: 12 primitive shells out of 99 were deleted.
|
||
|
AO basis set (Overlap normalization):
|
||
|
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 -2.148073696472
|
||
|
0.6665000000D+04 0.6935163173D-03
|
||
|
0.1000000000D+04 0.5341502433D-02
|
||
|
0.2280000000D+03 0.2713667141D-01
|
||
|
0.6471000000D+02 0.1019923853D+00
|
||
|
0.2106000000D+02 0.2755086365D+00
|
||
|
0.7495000000D+01 0.4510864331D+00
|
||
|
0.2797000000D+01 0.2875657448D+00
|
||
|
Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 -2.148073696472
|
||
|
0.6665000000D+04 0.7733547404D-05
|
||
|
0.2280000000D+03 0.2780721367D-03
|
||
|
0.6471000000D+02 -0.2578756542D-02
|
||
|
0.2106000000D+02 -0.8950876838D-02
|
||
|
0.7495000000D+01 -0.1060588547D+00
|
||
|
0.2797000000D+01 -0.1315176856D+00
|
||
|
0.5215000000D+00 0.1099486598D+01
|
||
|
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 -2.148073696472
|
||
|
0.1596000000D+00 0.1000000000D+01
|
||
|
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 -2.148073696472
|
||
|
0.4690000000D-01 0.1000000000D+01
|
||
|
Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 -2.148073696472
|
||
|
0.9439000000D+01 0.5697925159D-01
|
||
|
0.2002000000D+01 0.3132072115D+00
|
||
|
0.5456000000D+00 0.7603767417D+00
|
||
|
Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 -2.148073696472
|
||
|
0.1517000000D+00 0.1000000000D+01
|
||
|
Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 -2.148073696472
|
||
|
0.4041000000D-01 0.1000000000D+01
|
||
|
Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 -2.148073696472
|
||
|
0.5500000000D+00 0.1000000000D+01
|
||
|
Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 -2.148073696472
|
||
|
0.1510000000D+00 0.1000000000D+01
|
||
|
Atom Cl2 Shell 10 S 9 bf 24 - 24 0.000000000000 0.000000000000 1.251272403095
|
||
|
0.1279000000D+06 0.2408031561D-03
|
||
|
0.1917000000D+05 0.1868281399D-02
|
||
|
0.4363000000D+04 0.9694154040D-02
|
||
|
0.1236000000D+04 0.3925828587D-01
|
||
|
0.4036000000D+03 0.1257356400D+00
|
||
|
0.1457000000D+03 0.2988351996D+00
|
||
|
0.5681000000D+02 0.4208754485D+00
|
||
|
0.2323000000D+02 0.2365405891D+00
|
||
|
0.6644000000D+01 0.2173229091D-01
|
||
|
Atom Cl2 Shell 11 S 8 bf 25 - 25 0.000000000000 0.000000000000 1.251272403095
|
||
|
0.4363000000D+04 -0.5509651144D-04
|
||
|
0.1236000000D+04 -0.1827052095D-03
|
||
|
0.4036000000D+03 -0.3349963673D-02
|
||
|
0.1457000000D+03 -0.1551112657D-01
|
||
|
0.5681000000D+02 -0.8105480450D-01
|
||
|
0.2323000000D+02 -0.6242986825D-01
|
||
|
0.6644000000D+01 0.5017502668D+00
|
||
|
0.2575000000D+01 0.6035924775D+00
|
||
|
Atom Cl2 Shell 12 S 8 bf 26 - 26 0.000000000000 0.000000000000 1.251272403095
|
||
|
0.4363000000D+04 -0.8775576945D-05
|
||
|
0.1236000000D+04 0.3255402581D-04
|
||
|
0.1457000000D+03 0.1779675118D-02
|
||
|
0.5681000000D+02 0.5055938978D-02
|
||
|
0.2323000000D+02 0.1351339040D-01
|
||
|
0.6644000000D+01 -0.1324943422D+00
|
||
|
0.2575000000D+01 -0.4360576759D+00
|
||
|
0.5371000000D+00 0.1237601371D+01
|
||
|
Atom Cl2 Shell 13 S 1 bf 27 - 27 0.000000000000 0.000000000000 1.251272403095
|
||
|
0.1938000000D+00 0.1000000000D+01
|
||
|
Atom Cl2 Shell 14 S 1 bf 28 - 28 0.000000000000 0.000000000000 1.251272403095
|
||
|
0.6080000000D-01 0.1000000000D+01
|
||
|
Atom Cl2 Shell 15 P 6 bf 29 - 31 0.000000000000 0.000000000000 1.251272403095
|
||
|
0.4176000000D+03 0.5264464995D-02
|
||
|
0.9833000000D+02 0.3986808520D-01
|
||
|
0.3104000000D+02 0.1648068774D+00
|
||
|
0.1119000000D+02 0.3876806852D+00
|
||
|
0.4249000000D+01 0.4575650195D+00
|
||
|
0.1624000000D+01 0.1513597742D+00
|
||
|
Atom Cl2 Shell 16 P 6 bf 32 - 34 0.000000000000 0.000000000000 1.251272403095
|
||
|
0.9833000000D+02 0.1400555738D-03
|
||
|
0.3104000000D+02 -0.3104349717D-02
|
||
|
0.1119000000D+02 -0.7983955198D-02
|
||
|
0.4249000000D+01 -0.4288879095D-01
|
||
|
0.1624000000D+01 0.1968140533D+00
|
||
|
0.5322000000D+00 0.8722929134D+00
|
||
|
Atom Cl2 Shell 17 P 1 bf 35 - 37 0.000000000000 0.000000000000 1.251272403095
|
||
|
0.1620000000D+00 0.1000000000D+01
|
||
|
Atom Cl2 Shell 18 P 1 bf 38 - 40 0.000000000000 0.000000000000 1.251272403095
|
||
|
0.4660000000D-01 0.1000000000D+01
|
||
|
Atom Cl2 Shell 19 D 1 bf 41 - 45 0.000000000000 0.000000000000 1.251272403095
|
||
|
0.6000000000D+00 0.1000000000D+01
|
||
|
Atom Cl2 Shell 20 D 1 bf 46 - 50 0.000000000000 0.000000000000 1.251272403095
|
||
|
0.1960000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 21 S 3 bf 51 - 51 0.000000000000 1.953407058067 -2.794396224594
|
||
|
0.1301000000D+02 0.3349872639D-01
|
||
|
0.1962000000D+01 0.2348008012D+00
|
||
|
0.4446000000D+00 0.8136829579D+00
|
||
|
Atom H3 Shell 22 S 1 bf 52 - 52 0.000000000000 1.953407058067 -2.794396224594
|
||
|
0.1220000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 23 S 1 bf 53 - 53 0.000000000000 1.953407058067 -2.794396224594
|
||
|
0.2974000000D-01 0.1000000000D+01
|
||
|
Atom H3 Shell 24 P 1 bf 54 - 56 0.000000000000 1.953407058067 -2.794396224594
|
||
|
0.7270000000D+00 0.1000000000D+01
|
||
|
Atom H3 Shell 25 P 1 bf 57 - 59 0.000000000000 1.953407058067 -2.794396224594
|
||
|
0.1410000000D+00 0.1000000000D+01
|
||
|
Atom H4 Shell 26 S 3 bf 60 - 60 1.691700136218 -0.976703529034 -2.794396224594
|
||
|
0.1301000000D+02 0.3349872639D-01
|
||
|
0.1962000000D+01 0.2348008012D+00
|
||
|
0.4446000000D+00 0.8136829579D+00
|
||
|
Atom H4 Shell 27 S 1 bf 61 - 61 1.691700136218 -0.976703529034 -2.794396224594
|
||
|
0.1220000000D+00 0.1000000000D+01
|
||
|
Atom H4 Shell 28 S 1 bf 62 - 62 1.691700136218 -0.976703529034 -2.794396224594
|
||
|
0.2974000000D-01 0.1000000000D+01
|
||
|
Atom H4 Shell 29 P 1 bf 63 - 65 1.691700136218 -0.976703529034 -2.794396224594
|
||
|
0.7270000000D+00 0.1000000000D+01
|
||
|
Atom H4 Shell 30 P 1 bf 66 - 68 1.691700136218 -0.976703529034 -2.794396224594
|
||
|
0.1410000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 31 S 3 bf 69 - 69 -1.691700136218 -0.976703529034 -2.794396224594
|
||
|
0.1301000000D+02 0.3349872639D-01
|
||
|
0.1962000000D+01 0.2348008012D+00
|
||
|
0.4446000000D+00 0.8136829579D+00
|
||
|
Atom H5 Shell 32 S 1 bf 70 - 70 -1.691700136218 -0.976703529034 -2.794396224594
|
||
|
0.1220000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 33 S 1 bf 71 - 71 -1.691700136218 -0.976703529034 -2.794396224594
|
||
|
0.2974000000D-01 0.1000000000D+01
|
||
|
Atom H5 Shell 34 P 1 bf 72 - 74 -1.691700136218 -0.976703529034 -2.794396224594
|
||
|
0.7270000000D+00 0.1000000000D+01
|
||
|
Atom H5 Shell 35 P 1 bf 75 - 77 -1.691700136218 -0.976703529034 -2.794396224594
|
||
|
0.1410000000D+00 0.1000000000D+01
|
||
|
There are 55 symmetry adapted cartesian basis functions of A' symmetry.
|
||
|
There are 26 symmetry adapted cartesian basis functions of A" symmetry.
|
||
|
There are 51 symmetry adapted basis functions of A' symmetry.
|
||
|
There are 26 symmetry adapted basis functions of A" symmetry.
|
||
|
77 basis functions, 157 primitive gaussians, 81 cartesian basis functions
|
||
|
13 alpha electrons 13 beta electrons
|
||
|
nuclear repulsion energy 50.9927639643 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= 5 NActive= 5 NUniq= 3 SFac= 2.78D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||
|
Integral buffers will be 131072 words long.
|
||
|
Raffenetti 2 integral format.
|
||
|
Two-electron integral symmetry is turned on.
|
||
|
Leave Link 301 at Fri Apr 5 14:56:41 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
|
||
|
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
|
||
|
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
|
||
|
One-electron integrals computed using PRISM.
|
||
|
One-electron integral symmetry used in STVInt
|
||
|
NBasis= 77 RedAO= T EigKep= 5.97D-04 NBF= 51 26
|
||
|
NBsUse= 77 1.00D-06 EigRej= -1.00D+00 NBFU= 51 26
|
||
|
Leave Link 302 at Fri Apr 5 14:56:41 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Fri Apr 5 14:56:41 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 2.97D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 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= -498.769325027558
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E)
|
||
|
(A1) (E) (E)
|
||
|
Virtual (A1) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E)
|
||
|
(E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1)
|
||
|
(A2) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E)
|
||
|
(E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1)
|
||
|
(E) (E) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1)
|
||
|
(E) (E) (A1) (A1) (E) (E) (A1) (E) (E)
|
||
|
The electronic state of the initial guess is 1-A1.
|
||
|
Leave Link 401 at Fri Apr 5 14:56:42 2019, MaxMem= 33554432 cpu: 0.4
|
||
|
(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=6906971.
|
||
|
IVT= 39583 IEndB= 39583 NGot= 33554432 MDV= 28934343
|
||
|
LenX= 28934343 LenY= 28927341
|
||
|
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= 3003 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -499.043037614878
|
||
|
DIIS: error= 2.37D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -499.043037614878 IErMin= 1 ErrMin= 2.37D-02
|
||
|
ErrMax= 2.37D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-01 BMatP= 1.18D-01
|
||
|
IDIUse=3 WtCom= 7.63D-01 WtEn= 2.37D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.577 Goal= None Shift= 0.000
|
||
|
GapD= 0.577 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
|
||
|
RMSDP=7.00D-03 MaxDP=1.01D-01 OVMax= 1.32D-01
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -499.107387554725 Delta-E= -0.064349939847 Rises=F Damp=F
|
||
|
DIIS: error= 1.17D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -499.107387554725 IErMin= 2 ErrMin= 1.17D-02
|
||
|
ErrMax= 1.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-02 BMatP= 1.18D-01
|
||
|
IDIUse=3 WtCom= 8.83D-01 WtEn= 1.17D-01
|
||
|
Coeff-Com: 0.206D+00 0.794D+00
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: 0.182D+00 0.818D+00
|
||
|
Gap= 0.491 Goal= None Shift= 0.000
|
||
|
RMSDP=1.51D-03 MaxDP=2.96D-02 DE=-6.43D-02 OVMax= 4.42D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -499.121119694082 Delta-E= -0.013732139357 Rises=F Damp=F
|
||
|
DIIS: error= 2.78D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -499.121119694082 IErMin= 3 ErrMin= 2.78D-03
|
||
|
ErrMax= 2.78D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-04 BMatP= 1.47D-02
|
||
|
IDIUse=3 WtCom= 9.72D-01 WtEn= 2.78D-02
|
||
|
Coeff-Com: -0.227D-01 0.152D+00 0.870D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.220D-01 0.148D+00 0.874D+00
|
||
|
Gap= 0.472 Goal= None Shift= 0.000
|
||
|
RMSDP=4.10D-04 MaxDP=7.99D-03 DE=-1.37D-02 OVMax= 1.45D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -499.122155053331 Delta-E= -0.001035359248 Rises=F Damp=F
|
||
|
DIIS: error= 4.33D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -499.122155053331 IErMin= 4 ErrMin= 4.33D-04
|
||
|
ErrMax= 4.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-05 BMatP= 8.72D-04
|
||
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.33D-03
|
||
|
Coeff-Com: -0.233D-02-0.316D-01-0.273D-01 0.106D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.232D-02-0.315D-01-0.272D-01 0.106D+01
|
||
|
Gap= 0.470 Goal= None Shift= 0.000
|
||
|
RMSDP=7.45D-05 MaxDP=9.37D-04 DE=-1.04D-03 OVMax= 2.44D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -499.122187345746 Delta-E= -0.000032292415 Rises=F Damp=F
|
||
|
DIIS: error= 1.04D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -499.122187345746 IErMin= 5 ErrMin= 1.04D-04
|
||
|
ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-06 BMatP= 1.74D-05
|
||
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
|
||
|
Coeff-Com: 0.161D-02-0.990D-02-0.548D-01-0.114D+00 0.118D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.161D-02-0.989D-02-0.548D-01-0.114D+00 0.118D+01
|
||
|
Gap= 0.470 Goal= None Shift= 0.000
|
||
|
RMSDP=3.11D-05 MaxDP=6.39D-04 DE=-3.23D-05 OVMax= 1.11D-03
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -499.122190735511 Delta-E= -0.000003389765 Rises=F Damp=F
|
||
|
DIIS: error= 2.55D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -499.122190735511 IErMin= 6 ErrMin= 2.55D-05
|
||
|
ErrMax= 2.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-08 BMatP= 1.17D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.429D-03 0.380D-02 0.185D-01 0.330D-02-0.381D+00 0.136D+01
|
||
|
Coeff: -0.429D-03 0.380D-02 0.185D-01 0.330D-02-0.381D+00 0.136D+01
|
||
|
Gap= 0.470 Goal= None Shift= 0.000
|
||
|
RMSDP=1.01D-05 MaxDP=2.13D-04 DE=-3.39D-06 OVMax= 3.12D-04
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -499.122190953498 Delta-E= -0.000000217987 Rises=F Damp=F
|
||
|
DIIS: error= 6.61D-06 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -499.122190953498 IErMin= 7 ErrMin= 6.61D-06
|
||
|
ErrMax= 6.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-09 BMatP= 6.07D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.962D-04 0.862D-03 0.447D-02 0.631D-02-0.990D-01 0.660D-01
|
||
|
Coeff-Com: 0.102D+01
|
||
|
Coeff: -0.962D-04 0.862D-03 0.447D-02 0.631D-02-0.990D-01 0.660D-01
|
||
|
Coeff: 0.102D+01
|
||
|
Gap= 0.470 Goal= None Shift= 0.000
|
||
|
RMSDP=2.22D-06 MaxDP=3.62D-05 DE=-2.18D-07 OVMax= 6.70D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -499.122190966670 Delta-E= -0.000000013172 Rises=F Damp=F
|
||
|
DIIS: error= 1.62D-06 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -499.122190966670 IErMin= 8 ErrMin= 1.62D-06
|
||
|
ErrMax= 1.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-10 BMatP= 4.50D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.221D-04-0.325D-03-0.141D-02-0.317D-03 0.349D-01-0.115D+00
|
||
|
Coeff-Com: -0.111D+00 0.119D+01
|
||
|
Coeff: 0.221D-04-0.325D-03-0.141D-02-0.317D-03 0.349D-01-0.115D+00
|
||
|
Coeff: -0.111D+00 0.119D+01
|
||
|
Gap= 0.470 Goal= None Shift= 0.000
|
||
|
RMSDP=6.38D-07 MaxDP=8.51D-06 DE=-1.32D-08 OVMax= 2.25D-05
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -499.122190967666 Delta-E= -0.000000000995 Rises=F Damp=F
|
||
|
DIIS: error= 2.65D-07 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -499.122190967666 IErMin= 9 ErrMin= 2.65D-07
|
||
|
ErrMax= 2.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-12 BMatP= 3.00D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.320D-05 0.588D-04 0.237D-03-0.414D-03-0.484D-02 0.272D-01
|
||
|
Coeff-Com: -0.149D-01-0.265D+00 0.126D+01
|
||
|
Coeff: -0.320D-05 0.588D-04 0.237D-03-0.414D-03-0.484D-02 0.272D-01
|
||
|
Coeff: -0.149D-01-0.265D+00 0.126D+01
|
||
|
Gap= 0.470 Goal= None Shift= 0.000
|
||
|
RMSDP=1.02D-07 MaxDP=1.56D-06 DE=-9.95D-10 OVMax= 2.77D-06
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -499.122190967682 Delta-E= -0.000000000017 Rises=F Damp=F
|
||
|
DIIS: error= 2.52D-08 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -499.122190967682 IErMin=10 ErrMin= 2.52D-08
|
||
|
ErrMax= 2.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-14 BMatP= 7.06D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.683D-07-0.301D-05-0.946D-05 0.714D-04 0.114D-03-0.198D-02
|
||
|
Coeff-Com: 0.345D-02 0.200D-01-0.175D+00 0.115D+01
|
||
|
Coeff: 0.683D-07-0.301D-05-0.946D-05 0.714D-04 0.114D-03-0.198D-02
|
||
|
Coeff: 0.345D-02 0.200D-01-0.175D+00 0.115D+01
|
||
|
Gap= 0.470 Goal= None Shift= 0.000
|
||
|
RMSDP=1.08D-08 MaxDP=1.13D-07 DE=-1.66D-11 OVMax= 1.83D-07
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
E= -499.122190967682 Delta-E= 0.000000000001 Rises=F Damp=F
|
||
|
DIIS: error= 5.45D-09 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=10 EnMin= -499.122190967682 IErMin=11 ErrMin= 5.45D-09
|
||
|
ErrMax= 5.45D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.14D-15 BMatP= 5.36D-14
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.130D-07-0.197D-06-0.457D-06-0.581D-05 0.165D-04 0.111D-03
|
||
|
Coeff-Com: -0.656D-03-0.298D-03 0.188D-01-0.263D+00 0.125D+01
|
||
|
Coeff: 0.130D-07-0.197D-06-0.457D-06-0.581D-05 0.165D-04 0.111D-03
|
||
|
Coeff: -0.656D-03-0.298D-03 0.188D-01-0.263D+00 0.125D+01
|
||
|
Gap= 0.470 Goal= None Shift= 0.000
|
||
|
RMSDP=1.73D-09 MaxDP=2.38D-08 DE= 6.82D-13 OVMax= 3.68D-08
|
||
|
|
||
|
SCF Done: E(ROHF) = -499.122190968 A.U. after 11 cycles
|
||
|
NFock= 11 Conv=0.17D-08 -V/T= 2.0002
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 4.990410120764D+02 PE=-1.288435796128D+03 EE= 2.392798291195D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Fri Apr 5 14:56:43 2019, MaxMem= 33554432 cpu: 1.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 6 NOp2=2 NOpUse= 6 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
ExpMin= 2.97D-02 ExpMax= 1.28D+05 ExpMxC= 1.24D+03 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 3.16D-06
|
||
|
Largest core mixing into a valence orbital is 2.26D-06
|
||
|
Largest valence mixing into a core orbital is 3.16D-06
|
||
|
Largest core mixing into a valence orbital is 2.26D-06
|
||
|
Range of M.O.s used for correlation: 2 77
|
||
|
NBasis= 77 NAE= 13 NBE= 13 NFC= 1 NFV= 0
|
||
|
NROrb= 76 NOA= 12 NOB= 12 NVA= 64 NVB= 64
|
||
|
|
||
|
**** Warning!!: The largest alpha MO coefficient is 0.17292028D+02
|
||
|
|
||
|
|
||
|
**** Warning!!: The largest beta MO coefficient is 0.17292028D+02
|
||
|
|
||
|
Singles contribution to E2= -0.1119431844D-15
|
||
|
Leave Link 801 at Fri Apr 5 14:56:44 2019, MaxMem= 33554432 cpu: 0.6
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 4 MOrb= 12 LenV= 33239371
|
||
|
LASXX= 1176366 LTotXX= 1176366 LenRXX= 2435580
|
||
|
LTotAB= 1259214 MaxLAS= 2528064 LenRXY= 0
|
||
|
NonZer= 3611946 LenScr= 5898240 LnRSAI= 2528064
|
||
|
LnScr1= 4325376 LExtra= 0 Total= 15187260
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 12.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Begin second half transformation for I= 10.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 4 MOrb= 12 LenV= 33239371
|
||
|
LASXX= 1176366 LTotXX= 1176366 LenRXX= 2069010
|
||
|
LTotAB= 892644 MaxLAS= 2528064 LenRXY= 0
|
||
|
NonZer= 3245376 LenScr= 5308416 LnRSAI= 2528064
|
||
|
LnScr1= 4325376 LExtra= 0 Total= 14230866
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 12.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Begin second half transformation for I= 10.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.1433084714D-01 E2= -0.3765330278D-01
|
||
|
alpha-beta T2 = 0.8533386791D-01 E2= -0.2379167836D+00
|
||
|
beta-beta T2 = 0.1433084714D-01 E2= -0.3765330278D-01
|
||
|
ANorm= 0.1055459882D+01
|
||
|
E2 = -0.3132233892D+00 EUMP2 = -0.49943541435684D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.49912219097D+03 E(PMP2)= -0.49943541436D+03
|
||
|
Leave Link 804 at Fri Apr 5 14:56:47 2019, MaxMem= 33554432 cpu: 3.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
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=6868930.
|
||
|
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= 3003 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= 420
|
||
|
NAB= 144 NAA= 66 NBB= 66.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
||
|
NAB= 144 NAA= 66 NBB= 66.
|
||
|
MP4(R+Q)= 0.33241329D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 7.6941556D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3067041253
|
||
|
E3= -0.26583493D-01 EROMP3= -0.49946199785D+03
|
||
|
E4(SDQ)= -0.22646580D-02 ROMP4(SDQ)= -0.49946426251D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.30656555 E(Corr)= -499.42875652
|
||
|
NORM(A)= 0.10528746D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
||
|
NAB= 144 NAA= 66 NBB= 66.
|
||
|
Norm of the A-vectors is 4.4115557D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3127875243
|
||
|
DE(Corr)= -0.33269591 E(CORR)= -499.45488687 Delta=-2.61D-02
|
||
|
NORM(A)= 0.10549807D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
||
|
NAB= 144 NAA= 66 NBB= 66.
|
||
|
Norm of the A-vectors is 3.6166352D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3286139795
|
||
|
DE(Corr)= -0.33432785 E(CORR)= -499.45651882 Delta=-1.63D-03
|
||
|
NORM(A)= 0.10615712D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
||
|
NAB= 144 NAA= 66 NBB= 66.
|
||
|
Norm of the A-vectors is 1.7591388D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3432032459
|
||
|
DE(Corr)= -0.33827406 E(CORR)= -499.46046503 Delta=-3.95D-03
|
||
|
NORM(A)= 0.10690712D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
||
|
NAB= 144 NAA= 66 NBB= 66.
|
||
|
Norm of the A-vectors is 1.7966972D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3419790034
|
||
|
DE(Corr)= -0.34233182 E(CORR)= -499.46452279 Delta=-4.06D-03
|
||
|
NORM(A)= 0.10684745D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
||
|
NAB= 144 NAA= 66 NBB= 66.
|
||
|
Norm of the A-vectors is 2.5740326D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.3420343475
|
||
|
DE(Corr)= -0.34201352 E(CORR)= -499.46420448 Delta= 3.18D-04
|
||
|
NORM(A)= 0.10685169D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
||
|
NAB= 144 NAA= 66 NBB= 66.
|
||
|
Norm of the A-vectors is 6.9630207D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3420331552
|
||
|
DE(Corr)= -0.34203308 E(CORR)= -499.46422404 Delta=-1.96D-05
|
||
|
NORM(A)= 0.10685172D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
||
|
NAB= 144 NAA= 66 NBB= 66.
|
||
|
Norm of the A-vectors is 2.5535001D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.3420333559
|
||
|
DE(Corr)= -0.34203408 E(CORR)= -499.46422504 Delta=-9.99D-07
|
||
|
NORM(A)= 0.10685163D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
||
|
NAB= 144 NAA= 66 NBB= 66.
|
||
|
Norm of the A-vectors is 7.4525177D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3420334569
|
||
|
DE(Corr)= -0.34203317 E(CORR)= -499.46422414 Delta= 9.08D-07
|
||
|
NORM(A)= 0.10685165D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
||
|
NAB= 144 NAA= 66 NBB= 66.
|
||
|
Norm of the A-vectors is 2.4054212D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.3420332824
|
||
|
DE(Corr)= -0.34203339 E(CORR)= -499.46422436 Delta=-2.27D-07
|
||
|
NORM(A)= 0.10685163D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 420
|
||
|
NAB= 144 NAA= 66 NBB= 66.
|
||
|
Norm of the A-vectors is 7.7281171D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.3420333289
|
||
|
DE(Corr)= -0.34203332 E(CORR)= -499.46422428 Delta= 7.85D-08
|
||
|
NORM(A)= 0.10685164D+01
|
||
|
CI/CC converged in 11 iterations to DelEn= 7.85D-08 Conv= 1.00D-07 ErrA1= 7.73D-06 Conv= 1.00D-05
|
||
|
Largest amplitude= 4.68D-02
|
||
|
Time for triples= 74.59 seconds.
|
||
|
T4(CCSD)= -0.10024536D-01
|
||
|
T5(CCSD)= 0.25963415D-03
|
||
|
CCSD(T)= -0.49947398918D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Fri Apr 5 15:00:07 2019, MaxMem= 33554432 cpu: 118.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (A1) (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E)
|
||
|
(A1) (E) (E)
|
||
|
Virtual (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1)
|
||
|
(E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E)
|
||
|
(A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E)
|
||
|
(E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1)
|
||
|
(E) (E) (E) (E) (A1) (E) (E) (A2) (A1) (E) (E)
|
||
|
(E) (E) (A1) (A1) (E) (E) (A1) (E) (E)
|
||
|
The electronic state is 1-A1.
|
||
|
Alpha occ. eigenvalues -- -104.82435 -11.30165 -10.55029 -8.01799 -8.01472
|
||
|
Alpha occ. eigenvalues -- -8.01472 -1.12612 -0.91736 -0.61730 -0.61730
|
||
|
Alpha occ. eigenvalues -- -0.54342 -0.43617 -0.43617
|
||
|
Alpha virt. eigenvalues -- 0.03356 0.05748 0.05748 0.07652 0.13836
|
||
|
Alpha virt. eigenvalues -- 0.15039 0.15039 0.15927 0.16784 0.16784
|
||
|
Alpha virt. eigenvalues -- 0.23168 0.26807 0.26807 0.29964 0.35393
|
||
|
Alpha virt. eigenvalues -- 0.35393 0.38148 0.44074 0.44074 0.46558
|
||
|
Alpha virt. eigenvalues -- 0.48261 0.48261 0.50309 0.55243 0.57735
|
||
|
Alpha virt. eigenvalues -- 0.57735 0.64293 0.65803 0.65803 0.66774
|
||
|
Alpha virt. eigenvalues -- 0.66774 0.71718 0.79263 0.79263 0.97235
|
||
|
Alpha virt. eigenvalues -- 1.00049 1.00049 1.07462 1.07462 1.08836
|
||
|
Alpha virt. eigenvalues -- 1.30132 1.32461 1.32461 1.43082 1.44954
|
||
|
Alpha virt. eigenvalues -- 1.44954 1.50905 1.50905 1.73561 1.76338
|
||
|
Alpha virt. eigenvalues -- 1.76338 1.84756 2.04212 2.04459 2.04459
|
||
|
Alpha virt. eigenvalues -- 2.19794 2.19794 2.23221 2.40117 2.50005
|
||
|
Alpha virt. eigenvalues -- 2.50005 2.81793 2.89436 2.89436
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(A1)--O (A1)--O (A1)--O (A1)--O (E)--O
|
||
|
Eigenvalues -- -104.82435 -11.30165 -10.55029 -8.01799 -8.01472
|
||
|
1 1 C 1S -0.00001 0.99766 -0.00036 0.00015 0.00000
|
||
|
2 2S -0.00008 0.02027 -0.00086 0.00000 0.00000
|
||
|
3 3S 0.00031 -0.02913 0.00400 -0.00058 0.00000
|
||
|
4 4S -0.00040 -0.01002 -0.00749 0.00073 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ -0.00002 0.00067 -0.00008 -0.00026 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00140
|
||
|
10 6PZ 0.00152 -0.00134 0.02293 -0.00181 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00037
|
||
|
13 7PZ 0.00009 -0.00068 0.00086 -0.00003 0.00000
|
||
|
14 8D 0 0.00002 -0.00044 0.00003 -0.00033 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00012
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00001
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00048 -0.00010 0.00735 -0.00034 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00077
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 -0.00016
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 Cl 1S 1.00145 -0.00005 -0.27891 -0.00146 0.00000
|
||
|
25 2S -0.00482 -0.00006 1.03918 0.00511 0.00000
|
||
|
26 3S 0.00128 -0.00037 0.04326 -0.00126 0.00000
|
||
|
27 4S -0.00223 0.00308 -0.03863 0.00211 0.00000
|
||
|
28 5S -0.00020 0.00396 -0.00116 -0.00010 0.00000
|
||
|
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 6PY 0.00000 0.00000 0.00000 0.00000 0.99975
|
||
|
31 6PZ -0.00005 0.00006 -0.00467 0.99913 0.00000
|
||
|
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 7PY 0.00000 0.00000 0.00000 0.00000 0.00025
|
||
|
34 7PZ -0.00004 -0.00038 -0.00171 0.00228 0.00000
|
||
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 8PY 0.00000 0.00000 0.00000 0.00000 0.00232
|
||
|
37 8PZ 0.00118 -0.00264 0.01870 -0.00022 0.00000
|
||
|
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00073
|
||
|
40 9PZ -0.00003 -0.00062 -0.00078 -0.00012 0.00000
|
||
|
41 10D 0 0.00001 0.00001 0.00058 -0.00039 0.00000
|
||
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00027
|
||
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 11D 0 -0.00039 0.00068 -0.00638 0.00052 0.00000
|
||
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00019
|
||
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 -0.00003
|
||
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 3 H 1S 0.00000 0.00047 -0.00011 -0.00005 -0.00001
|
||
|
52 2S 0.00055 0.00826 0.00880 -0.00047 -0.00335
|
||
|
53 3S 0.00006 0.00090 0.00088 -0.00009 0.00011
|
||
|
54 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 4PY 0.00000 0.00014 -0.00001 0.00003 -0.00001
|
||
|
56 4PZ -0.00003 -0.00008 -0.00046 0.00003 -0.00001
|
||
|
57 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 5PY -0.00012 -0.00232 -0.00192 0.00008 0.00123
|
||
|
59 5PZ 0.00001 0.00140 0.00034 0.00018 -0.00013
|
||
|
60 4 H 1S 0.00000 0.00047 -0.00011 -0.00005 0.00001
|
||
|
61 2S 0.00055 0.00826 0.00880 -0.00047 0.00167
|
||
|
62 3S 0.00006 0.00090 0.00088 -0.00009 -0.00005
|
||
|
63 4PX 0.00000 0.00012 0.00000 0.00002 0.00000
|
||
|
64 4PY 0.00000 -0.00007 0.00000 -0.00001 -0.00002
|
||
|
65 4PZ -0.00003 -0.00008 -0.00046 0.00003 0.00001
|
||
|
66 5PX -0.00010 -0.00201 -0.00166 0.00007 -0.00052
|
||
|
67 5PY 0.00006 0.00116 0.00096 -0.00004 0.00033
|
||
|
68 5PZ 0.00001 0.00140 0.00034 0.00018 0.00006
|
||
|
69 5 H 1S 0.00000 0.00047 -0.00011 -0.00005 0.00001
|
||
|
70 2S 0.00055 0.00826 0.00880 -0.00047 0.00167
|
||
|
71 3S 0.00006 0.00090 0.00088 -0.00009 -0.00005
|
||
|
72 4PX 0.00000 -0.00012 0.00000 -0.00002 0.00000
|
||
|
73 4PY 0.00000 -0.00007 0.00000 -0.00001 -0.00002
|
||
|
74 4PZ -0.00003 -0.00008 -0.00046 0.00003 0.00001
|
||
|
75 5PX 0.00010 0.00201 0.00166 -0.00007 0.00052
|
||
|
76 5PY 0.00006 0.00116 0.00096 -0.00004 0.00033
|
||
|
77 5PZ 0.00001 0.00140 0.00034 0.00018 0.00006
|
||
|
6 7 8 9 10
|
||
|
(E)--O (A1)--O (A1)--O (E)--O (E)--O
|
||
|
Eigenvalues -- -8.01472 -1.12612 -0.91736 -0.61730 -0.61730
|
||
|
1 1 C 1S 0.00000 -0.10389 0.15513 0.00000 0.00000
|
||
|
2 2S 0.00000 0.20656 -0.32232 0.00000 0.00000
|
||
|
3 3S 0.00000 0.13055 -0.17997 0.00000 0.00000
|
||
|
4 4S 0.00000 0.03402 -0.01000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.42199 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.42199
|
||
|
7 5PZ 0.00000 0.07381 0.09743 0.00000 0.00000
|
||
|
8 6PX 0.00140 0.00000 0.00000 0.15694 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.15694
|
||
|
10 6PZ 0.00000 0.02261 -0.02202 0.00000 0.00000
|
||
|
11 7PX 0.00037 0.00000 0.00000 -0.00651 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 -0.00651
|
||
|
13 7PZ 0.00000 0.00804 -0.01177 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.02067 0.00822 0.00000 0.00000
|
||
|
15 8D+1 0.00012 0.00000 0.00000 -0.00228 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00228
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 -0.02242
|
||
|
18 8D-2 -0.00001 0.00000 0.00000 -0.02242 0.00000
|
||
|
19 9D 0 0.00000 -0.00917 -0.01567 0.00000 0.00000
|
||
|
20 9D+1 -0.00077 0.00000 0.00000 0.00808 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00808
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.01709
|
||
|
23 9D-2 -0.00016 0.00000 0.00000 0.01709 0.00000
|
||
|
24 2 Cl 1S 0.00000 0.06845 0.04441 0.00000 0.00000
|
||
|
25 2S 0.00000 -0.25243 -0.16057 0.00000 0.00000
|
||
|
26 3S 0.00000 0.40179 0.27173 0.00000 0.00000
|
||
|
27 4S 0.00000 0.45103 0.34175 0.00000 0.00000
|
||
|
28 5S 0.00000 -0.00435 0.04760 0.00000 0.00000
|
||
|
29 6PX 0.99975 0.00000 0.00000 -0.08138 0.00000
|
||
|
30 6PY 0.00000 0.00000 0.00000 0.00000 -0.08138
|
||
|
31 6PZ 0.00000 0.03842 -0.04333 0.00000 0.00000
|
||
|
32 7PX 0.00025 0.00000 0.00000 0.19400 0.00000
|
||
|
33 7PY 0.00000 0.00000 0.00000 0.00000 0.19400
|
||
|
34 7PZ 0.00000 -0.08017 0.09860 0.00000 0.00000
|
||
|
35 8PX 0.00232 0.00000 0.00000 0.11609 0.00000
|
||
|
36 8PY 0.00000 0.00000 0.00000 0.00000 0.11609
|
||
|
37 8PZ 0.00000 -0.05385 0.02536 0.00000 0.00000
|
||
|
38 9PX -0.00073 0.00000 0.00000 -0.00203 0.00000
|
||
|
39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00203
|
||
|
40 9PZ 0.00000 0.00744 -0.00497 0.00000 0.00000
|
||
|
41 10D 0 0.00000 0.02440 -0.01677 0.00000 0.00000
|
||
|
42 10D+1 -0.00027 0.00000 0.00000 -0.02427 0.00000
|
||
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 -0.02427
|
||
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 -0.00048
|
||
|
45 10D-2 0.00001 0.00000 0.00000 -0.00048 0.00000
|
||
|
46 11D 0 0.00000 0.01228 -0.00457 0.00000 0.00000
|
||
|
47 11D+1 -0.00019 0.00000 0.00000 -0.00641 0.00000
|
||
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00641
|
||
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 -0.00435
|
||
|
50 11D-2 -0.00003 0.00000 0.00000 -0.00435 0.00000
|
||
|
51 3 H 1S 0.00000 0.08198 -0.18618 0.00000 0.34009
|
||
|
52 2S 0.00000 -0.01266 -0.05007 0.00000 0.16596
|
||
|
53 3S 0.00000 -0.00145 -0.00279 0.00000 0.02311
|
||
|
54 4PX -0.00002 0.00000 0.00000 0.01255 0.00000
|
||
|
55 4PY 0.00000 -0.01201 0.02302 0.00000 -0.01908
|
||
|
56 4PZ 0.00000 0.00589 -0.00444 0.00000 0.00868
|
||
|
57 5PX 0.00002 0.00000 0.00000 -0.00891 0.00000
|
||
|
58 5PY 0.00000 0.00062 0.01197 0.00000 -0.02155
|
||
|
59 5PZ 0.00000 -0.01147 0.00144 0.00000 0.00106
|
||
|
60 4 H 1S -0.00001 0.08198 -0.18618 0.29453 -0.17005
|
||
|
61 2S -0.00290 -0.01266 -0.05007 0.14373 -0.08298
|
||
|
62 3S 0.00009 -0.00145 -0.00279 0.02002 -0.01156
|
||
|
63 4PX -0.00001 -0.01041 0.01994 -0.01117 0.01369
|
||
|
64 4PY 0.00000 0.00601 -0.01151 0.01369 0.00464
|
||
|
65 4PZ -0.00001 0.00589 -0.00444 0.00751 -0.00434
|
||
|
66 5PX 0.00093 0.00054 0.01036 -0.01839 0.00547
|
||
|
67 5PY -0.00052 -0.00031 -0.00598 0.00547 -0.01207
|
||
|
68 5PZ -0.00011 -0.01147 0.00144 0.00092 -0.00053
|
||
|
69 5 H 1S 0.00001 0.08198 -0.18618 -0.29453 -0.17005
|
||
|
70 2S 0.00290 -0.01266 -0.05007 -0.14373 -0.08298
|
||
|
71 3S -0.00009 -0.00145 -0.00279 -0.02002 -0.01156
|
||
|
72 4PX -0.00001 0.01041 -0.01994 -0.01117 -0.01369
|
||
|
73 4PY 0.00000 0.00601 -0.01151 -0.01369 0.00464
|
||
|
74 4PZ 0.00001 0.00589 -0.00444 -0.00751 -0.00434
|
||
|
75 5PX 0.00093 -0.00054 -0.01036 -0.01839 -0.00547
|
||
|
76 5PY 0.00052 -0.00031 -0.00598 -0.00547 -0.01207
|
||
|
77 5PZ 0.00011 -0.01147 0.00144 -0.00092 -0.00053
|
||
|
11 12 13 14 15
|
||
|
(A1)--O (E)--O (E)--O (A1)--V (E)--V
|
||
|
Eigenvalues -- -0.54342 -0.43617 -0.43617 0.03356 0.05748
|
||
|
1 1 C 1S 0.00301 0.00000 0.00000 -0.03945 0.00000
|
||
|
2 2S 0.00454 0.00000 0.00000 0.04301 0.00000
|
||
|
3 3S -0.11594 0.00000 0.00000 1.00595 0.00000
|
||
|
4 4S -0.00564 0.00000 0.00000 4.00861 0.00000
|
||
|
5 5PX 0.00000 -0.15249 0.00000 0.00000 -0.06971
|
||
|
6 5PY 0.00000 0.00000 -0.15249 0.00000 0.00000
|
||
|
7 5PZ -0.33902 0.00000 0.00000 -0.01472 0.00000
|
||
|
8 6PX 0.00000 -0.02225 0.00000 0.00000 -0.29770
|
||
|
9 6PY 0.00000 0.00000 -0.02225 0.00000 0.00000
|
||
|
10 6PZ -0.23327 0.00000 0.00000 -0.26022 0.00000
|
||
|
11 7PX 0.00000 0.00633 0.00000 0.00000 -1.79202
|
||
|
12 7PY 0.00000 0.00000 0.00633 0.00000 0.00000
|
||
|
13 7PZ -0.02067 0.00000 0.00000 0.08508 0.00000
|
||
|
14 8D 0 -0.03946 0.00000 0.00000 -0.00475 0.00000
|
||
|
15 8D+1 0.00000 0.02582 0.00000 0.00000 -0.00657
|
||
|
16 8D-1 0.00000 0.00000 0.02582 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.01117 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.01117 0.00000 0.00000 0.00283
|
||
|
19 9D 0 -0.01100 0.00000 0.00000 -0.07265 0.00000
|
||
|
20 9D+1 0.00000 0.00466 0.00000 0.00000 0.07376
|
||
|
21 9D-1 0.00000 0.00000 0.00466 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 -0.01725 0.00000 0.00000
|
||
|
23 9D-2 0.00000 -0.01725 0.00000 0.00000 -0.05424
|
||
|
24 2 Cl 1S 0.01396 0.00000 0.00000 0.00099 0.00000
|
||
|
25 2S -0.05397 0.00000 0.00000 -0.00686 0.00000
|
||
|
26 3S 0.08494 0.00000 0.00000 0.00183 0.00000
|
||
|
27 4S 0.19329 0.00000 0.00000 0.07044 0.00000
|
||
|
28 5S 0.06947 0.00000 0.00000 -0.54442 0.00000
|
||
|
29 6PX 0.00000 -0.25322 0.00000 0.00000 0.01059
|
||
|
30 6PY 0.00000 0.00000 -0.25322 0.00000 0.00000
|
||
|
31 6PZ -0.21221 0.00000 0.00000 -0.02087 0.00000
|
||
|
32 7PX 0.00000 0.61799 0.00000 0.00000 -0.02749
|
||
|
33 7PY 0.00000 0.00000 0.61799 0.00000 0.00000
|
||
|
34 7PZ 0.50381 0.00000 0.00000 0.05031 0.00000
|
||
|
35 8PX 0.00000 0.47001 0.00000 0.00000 -0.02742
|
||
|
36 8PY 0.00000 0.00000 0.47001 0.00000 0.00000
|
||
|
37 8PZ 0.27616 0.00000 0.00000 0.01484 0.00000
|
||
|
38 9PX 0.00000 0.04550 0.00000 0.00000 0.12601
|
||
|
39 9PY 0.00000 0.00000 0.04550 0.00000 0.00000
|
||
|
40 9PZ 0.00059 0.00000 0.00000 0.29775 0.00000
|
||
|
41 10D 0 -0.05157 0.00000 0.00000 0.00895 0.00000
|
||
|
42 10D+1 0.00000 -0.00135 0.00000 0.00000 0.00889
|
||
|
43 10D-1 0.00000 0.00000 -0.00135 0.00000 0.00000
|
||
|
44 10D+2 0.00000 0.00000 0.00121 0.00000 0.00000
|
||
|
45 10D-2 0.00000 0.00121 0.00000 0.00000 -0.00731
|
||
|
46 11D 0 -0.01153 0.00000 0.00000 0.03803 0.00000
|
||
|
47 11D+1 0.00000 -0.00588 0.00000 0.00000 0.00789
|
||
|
48 11D-1 0.00000 0.00000 -0.00588 0.00000 0.00000
|
||
|
49 11D+2 0.00000 0.00000 0.00219 0.00000 0.00000
|
||
|
50 11D-2 0.00000 0.00219 0.00000 0.00000 0.01523
|
||
|
51 3 H 1S 0.09677 0.00000 -0.16014 0.00553 0.00000
|
||
|
52 2S 0.04884 0.00000 -0.18930 -0.69750 0.00000
|
||
|
53 3S -0.00142 0.00000 -0.02118 -1.15618 0.00000
|
||
|
54 4PX 0.00000 -0.00447 0.00000 0.00000 -0.00421
|
||
|
55 4PY -0.00836 0.00000 0.00577 -0.00100 0.00000
|
||
|
56 4PZ -0.00574 0.00000 -0.00479 0.00255 0.00000
|
||
|
57 5PX 0.00000 0.00761 0.00000 0.00000 0.14516
|
||
|
58 5PY -0.00939 0.00000 0.03355 0.13838 0.00000
|
||
|
59 5PZ 0.02092 0.00000 -0.01043 -0.05391 0.00000
|
||
|
60 4 H 1S 0.09677 -0.13868 0.08007 0.00553 -0.01067
|
||
|
61 2S 0.04884 -0.16394 0.09465 -0.69750 0.32915
|
||
|
62 3S -0.00142 -0.01834 0.01059 -1.15618 4.28092
|
||
|
63 4PX -0.00724 0.00321 -0.00443 -0.00087 0.00348
|
||
|
64 4PY 0.00418 -0.00443 -0.00191 0.00050 -0.00444
|
||
|
65 4PZ -0.00574 -0.00414 0.00239 0.00255 -0.00392
|
||
|
66 5PX -0.00814 0.02706 -0.01123 0.11984 -0.05180
|
||
|
67 5PY 0.00470 -0.01123 0.01410 -0.06919 0.11372
|
||
|
68 5PZ 0.02092 -0.00903 0.00521 -0.05391 0.00989
|
||
|
69 5 H 1S 0.09677 0.13868 0.08007 0.00553 0.01067
|
||
|
70 2S 0.04884 0.16394 0.09465 -0.69750 -0.32915
|
||
|
71 3S -0.00142 0.01834 0.01059 -1.15618 -4.28092
|
||
|
72 4PX 0.00724 0.00321 0.00443 0.00087 0.00348
|
||
|
73 4PY 0.00418 0.00443 -0.00191 0.00050 0.00444
|
||
|
74 4PZ -0.00574 0.00414 0.00239 0.00255 0.00392
|
||
|
75 5PX 0.00814 0.02706 0.01123 -0.11984 -0.05180
|
||
|
76 5PY 0.00470 0.01123 0.01410 -0.06919 -0.11372
|
||
|
77 5PZ 0.02092 0.00903 0.00521 -0.05391 -0.00989
|
||
|
16 17 18 19 20
|
||
|
(E)--V (A1)--V (A1)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 0.05748 0.07652 0.13836 0.15039 0.15039
|
||
|
1 1 C 1S 0.00000 0.01848 -0.02362 0.00000 0.00000
|
||
|
2 2S 0.00000 -0.02477 0.08400 0.00000 0.00000
|
||
|
3 3S 0.00000 0.06041 -0.05561 0.00000 0.00000
|
||
|
4 4S 0.00000 -2.39331 1.49335 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.10097 0.00000
|
||
|
6 5PY -0.06971 0.00000 0.00000 0.00000 0.10097
|
||
|
7 5PZ 0.00000 -0.06291 0.12124 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 -1.47323 0.00000
|
||
|
9 6PY -0.29770 0.00000 0.00000 0.00000 -1.47323
|
||
|
10 6PZ 0.00000 -0.76664 -0.27463 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 -4.89472 0.00000
|
||
|
12 7PY -1.79202 0.00000 0.00000 0.00000 -4.89472
|
||
|
13 7PZ 0.00000 -2.15471 -1.30637 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00623 0.00638 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00425 0.00000
|
||
|
16 8D-1 -0.00657 0.00000 0.00000 0.00000 0.00425
|
||
|
17 8D+2 0.00283 0.00000 0.00000 0.00000 -0.01167
|
||
|
18 8D-2 0.00000 0.00000 0.00000 -0.01167 0.00000
|
||
|
19 9D 0 0.00000 -0.20370 -0.05351 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.20222 0.00000
|
||
|
21 9D-1 0.07376 0.00000 0.00000 0.00000 0.20222
|
||
|
22 9D+2 -0.05424 0.00000 0.00000 0.00000 0.30071
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.30071 0.00000
|
||
|
24 2 Cl 1S 0.00000 0.01418 -0.00714 0.00000 0.00000
|
||
|
25 2S 0.00000 -0.05334 0.00349 0.00000 0.00000
|
||
|
26 3S 0.00000 0.09179 -0.08005 0.00000 0.00000
|
||
|
27 4S 0.00000 0.23272 0.20409 0.00000 0.00000
|
||
|
28 5S 0.00000 3.62060 0.15811 0.00000 0.00000
|
||
|
29 6PX 0.00000 0.00000 0.00000 -0.00868 0.00000
|
||
|
30 6PY 0.01059 0.00000 0.00000 0.00000 -0.00868
|
||
|
31 6PZ 0.00000 0.01772 0.00310 0.00000 0.00000
|
||
|
32 7PX 0.00000 0.00000 0.00000 0.02276 0.00000
|
||
|
33 7PY -0.02749 0.00000 0.00000 0.00000 0.02276
|
||
|
34 7PZ 0.00000 -0.03018 0.00334 0.00000 0.00000
|
||
|
35 8PX 0.00000 0.00000 0.00000 0.03217 0.00000
|
||
|
36 8PY -0.02742 0.00000 0.00000 0.00000 0.03217
|
||
|
37 8PZ 0.00000 -0.53137 -0.32063 0.00000 0.00000
|
||
|
38 9PX 0.00000 0.00000 0.00000 1.05090 0.00000
|
||
|
39 9PY 0.12601 0.00000 0.00000 0.00000 1.05090
|
||
|
40 9PZ 0.00000 -1.35792 1.62310 0.00000 0.00000
|
||
|
41 10D 0 0.00000 -0.02291 0.06983 0.00000 0.00000
|
||
|
42 10D+1 0.00000 0.00000 0.00000 0.00863 0.00000
|
||
|
43 10D-1 0.00889 0.00000 0.00000 0.00000 0.00863
|
||
|
44 10D+2 -0.00731 0.00000 0.00000 0.00000 -0.01483
|
||
|
45 10D-2 0.00000 0.00000 0.00000 -0.01483 0.00000
|
||
|
46 11D 0 0.00000 0.17237 0.01277 0.00000 0.00000
|
||
|
47 11D+1 0.00000 0.00000 0.00000 -0.02446 0.00000
|
||
|
48 11D-1 0.00789 0.00000 0.00000 0.00000 -0.02446
|
||
|
49 11D+2 0.01523 0.00000 0.00000 0.00000 -0.01770
|
||
|
50 11D-2 0.00000 0.00000 0.00000 -0.01770 0.00000
|
||
|
51 3 H 1S -0.01233 -0.01344 -0.02870 0.00000 0.10195
|
||
|
52 2S 0.38007 -0.30816 -0.07971 0.00000 3.31151
|
||
|
53 3S 4.94318 -0.25022 -0.29572 0.00000 5.67995
|
||
|
54 4PX 0.00000 0.00000 0.00000 -0.00709 0.00000
|
||
|
55 4PY 0.00604 -0.00175 -0.00101 0.00000 -0.02126
|
||
|
56 4PZ -0.00452 -0.00230 -0.00429 0.00000 0.00708
|
||
|
57 5PX 0.00000 0.00000 0.00000 0.09991 0.00000
|
||
|
58 5PY -0.11746 0.10176 -0.01745 0.00000 -0.61858
|
||
|
59 5PZ 0.01142 -0.00691 0.21556 0.00000 0.28057
|
||
|
60 4 H 1S 0.00616 -0.01344 -0.02870 0.08829 -0.05098
|
||
|
61 2S -0.19003 -0.30816 -0.07971 2.86785 -1.65575
|
||
|
62 3S -2.47159 -0.25022 -0.29572 4.91898 -2.83997
|
||
|
63 4PX -0.00444 -0.00151 -0.00087 -0.01771 0.00614
|
||
|
64 4PY -0.00165 0.00087 0.00050 0.00614 -0.01063
|
||
|
65 4PZ 0.00226 -0.00230 -0.00429 0.00613 -0.00354
|
||
|
66 5PX 0.11372 0.08813 -0.01511 -0.43896 0.31112
|
||
|
67 5PY 0.07951 -0.05088 0.00873 0.31112 -0.07971
|
||
|
68 5PZ -0.00571 -0.00691 0.21556 0.24298 -0.14029
|
||
|
69 5 H 1S 0.00616 -0.01344 -0.02870 -0.08829 -0.05098
|
||
|
70 2S -0.19003 -0.30816 -0.07971 -2.86785 -1.65575
|
||
|
71 3S -2.47159 -0.25022 -0.29572 -4.91898 -2.83997
|
||
|
72 4PX 0.00444 0.00151 0.00087 -0.01771 -0.00614
|
||
|
73 4PY -0.00165 0.00087 0.00050 -0.00614 -0.01063
|
||
|
74 4PZ 0.00226 -0.00230 -0.00429 -0.00613 -0.00354
|
||
|
75 5PX -0.11372 -0.08813 0.01511 -0.43896 -0.31112
|
||
|
76 5PY 0.07951 -0.05088 0.00873 -0.31112 -0.07971
|
||
|
77 5PZ -0.00571 -0.00691 0.21556 -0.24298 -0.14029
|
||
|
21 22 23 24 25
|
||
|
(A1)--V (E)--V (E)--V (A1)--V (E)--V
|
||
|
Eigenvalues -- 0.15927 0.16784 0.16784 0.23168 0.26807
|
||
|
1 1 C 1S 0.05692 0.00000 0.00000 -0.03426 0.00000
|
||
|
2 2S -0.28324 0.00000 0.00000 0.04681 0.00000
|
||
|
3 3S 1.98155 0.00000 0.00000 1.52855 0.00000
|
||
|
4 4S 10.12257 0.00000 0.00000 0.61057 0.00000
|
||
|
5 5PX 0.00000 -0.00647 0.00000 0.00000 0.26655
|
||
|
6 5PY 0.00000 0.00000 -0.00647 0.00000 0.00000
|
||
|
7 5PZ -0.04065 0.00000 0.00000 0.38951 0.00000
|
||
|
8 6PX 0.00000 0.59265 0.00000 0.00000 0.57254
|
||
|
9 6PY 0.00000 0.00000 0.59265 0.00000 0.00000
|
||
|
10 6PZ -0.82764 0.00000 0.00000 -0.93395 0.00000
|
||
|
11 7PX 0.00000 -0.12684 0.00000 0.00000 -1.12161
|
||
|
12 7PY 0.00000 0.00000 -0.12684 0.00000 0.00000
|
||
|
13 7PZ 0.03553 0.00000 0.00000 -1.45402 0.00000
|
||
|
14 8D 0 -0.00788 0.00000 0.00000 -0.04844 0.00000
|
||
|
15 8D+1 0.00000 -0.00345 0.00000 0.00000 -0.00354
|
||
|
16 8D-1 0.00000 0.00000 -0.00345 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00394 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00394 0.00000 0.00000 0.05040
|
||
|
19 9D 0 -0.20375 0.00000 0.00000 -0.50280 0.00000
|
||
|
20 9D+1 0.00000 -0.08173 0.00000 0.00000 0.29317
|
||
|
21 9D-1 0.00000 0.00000 -0.08173 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 -0.16712 0.00000 0.00000
|
||
|
23 9D-2 0.00000 -0.16712 0.00000 0.00000 -0.53292
|
||
|
24 2 Cl 1S -0.00079 0.00000 0.00000 -0.02533 0.00000
|
||
|
25 2S -0.02123 0.00000 0.00000 0.06916 0.00000
|
||
|
26 3S -0.04081 0.00000 0.00000 -0.20270 0.00000
|
||
|
27 4S 0.29811 0.00000 0.00000 -0.19611 0.00000
|
||
|
28 5S -2.17399 0.00000 0.00000 3.11961 0.00000
|
||
|
29 6PX 0.00000 0.06348 0.00000 0.00000 0.00833
|
||
|
30 6PY 0.00000 0.00000 0.06348 0.00000 0.00000
|
||
|
31 6PZ 0.05985 0.00000 0.00000 -0.12903 0.00000
|
||
|
32 7PX 0.00000 -0.13236 0.00000 0.00000 -0.01524
|
||
|
33 7PY 0.00000 0.00000 -0.13236 0.00000 0.00000
|
||
|
34 7PZ -0.14776 0.00000 0.00000 0.33958 0.00000
|
||
|
35 8PX 0.00000 -0.48683 0.00000 0.00000 -0.17800
|
||
|
36 8PY 0.00000 0.00000 -0.48683 0.00000 0.00000
|
||
|
37 8PZ -0.37985 0.00000 0.00000 -0.27602 0.00000
|
||
|
38 9PX 0.00000 1.71808 0.00000 0.00000 0.12994
|
||
|
39 9PY 0.00000 0.00000 1.71808 0.00000 0.00000
|
||
|
40 9PZ 1.07861 0.00000 0.00000 -0.97920 0.00000
|
||
|
41 10D 0 -0.04614 0.00000 0.00000 0.04580 0.00000
|
||
|
42 10D+1 0.00000 0.03181 0.00000 0.00000 -0.03506
|
||
|
43 10D-1 0.00000 0.00000 0.03181 0.00000 0.00000
|
||
|
44 10D+2 0.00000 0.00000 0.00468 0.00000 0.00000
|
||
|
45 10D-2 0.00000 0.00468 0.00000 0.00000 0.01542
|
||
|
46 11D 0 0.01796 0.00000 0.00000 0.39832 0.00000
|
||
|
47 11D+1 0.00000 -0.04190 0.00000 0.00000 0.02888
|
||
|
48 11D-1 0.00000 0.00000 -0.04190 0.00000 0.00000
|
||
|
49 11D+2 0.00000 0.00000 -0.00227 0.00000 0.00000
|
||
|
50 11D-2 0.00000 -0.00227 0.00000 0.00000 0.14247
|
||
|
51 3 H 1S -0.00236 0.00000 -0.00507 -0.00514 0.00000
|
||
|
52 2S -2.03707 0.00000 -1.28150 -1.18797 0.00000
|
||
|
53 3S -1.60727 0.00000 -1.32926 -0.55211 0.00000
|
||
|
54 4PX 0.00000 -0.00159 0.00000 0.00000 0.00762
|
||
|
55 4PY 0.02683 0.00000 -0.00085 0.01193 0.00000
|
||
|
56 4PZ -0.00880 0.00000 0.00560 0.02181 0.00000
|
||
|
57 5PX 0.00000 0.07866 0.00000 0.00000 0.77806
|
||
|
58 5PY 0.44710 0.00000 0.39531 0.41392 0.00000
|
||
|
59 5PZ -0.13382 0.00000 -0.20112 0.03261 0.00000
|
||
|
60 4 H 1S -0.00236 -0.00439 0.00254 -0.00514 -0.10124
|
||
|
61 2S -2.03707 -1.10981 0.64075 -1.18797 -1.27989
|
||
|
62 3S -1.60727 -1.15118 0.66463 -0.55211 2.05860
|
||
|
63 4PX 0.02324 -0.00104 -0.00032 0.01033 -0.00099
|
||
|
64 4PY -0.01342 -0.00032 -0.00141 -0.00597 0.00497
|
||
|
65 4PZ -0.00880 0.00485 -0.00280 0.02181 -0.00632
|
||
|
66 5PX 0.38720 0.31615 -0.13711 0.35846 -0.03477
|
||
|
67 5PY -0.22355 -0.13711 0.15782 -0.20696 0.46928
|
||
|
68 5PZ -0.13382 -0.17417 0.10056 0.03261 -0.16880
|
||
|
69 5 H 1S -0.00236 0.00439 0.00254 -0.00514 0.10124
|
||
|
70 2S -2.03707 1.10981 0.64075 -1.18797 1.27989
|
||
|
71 3S -1.60727 1.15118 0.66463 -0.55211 -2.05860
|
||
|
72 4PX -0.02324 -0.00104 0.00032 -0.01033 -0.00099
|
||
|
73 4PY -0.01342 0.00032 -0.00141 -0.00597 -0.00497
|
||
|
74 4PZ -0.00880 -0.00485 -0.00280 0.02181 0.00632
|
||
|
75 5PX -0.38720 0.31615 0.13711 -0.35846 -0.03477
|
||
|
76 5PY -0.22355 0.13711 0.15782 -0.20696 -0.46928
|
||
|
77 5PZ -0.13382 0.17417 0.10056 0.03261 0.16880
|
||
|
26 27 28 29 30
|
||
|
(E)--V (A1)--V (E)--V (E)--V (A1)--V
|
||
|
Eigenvalues -- 0.26807 0.29964 0.35393 0.35393 0.38148
|
||
|
1 1 C 1S 0.00000 0.01208 0.00000 0.00000 -0.10058
|
||
|
2 2S 0.00000 0.07011 0.00000 0.00000 0.14200
|
||
|
3 3S 0.00000 -0.49722 0.00000 0.00000 1.69744
|
||
|
4 4S 0.00000 -5.03275 0.00000 0.00000 8.02315
|
||
|
5 5PX 0.00000 0.00000 0.09773 0.00000 0.00000
|
||
|
6 5PY 0.26655 0.00000 0.00000 0.09773 0.00000
|
||
|
7 5PZ 0.00000 -0.16899 0.00000 0.00000 0.08979
|
||
|
8 6PX 0.00000 0.00000 0.81137 0.00000 0.00000
|
||
|
9 6PY 0.57254 0.00000 0.00000 0.81137 0.00000
|
||
|
10 6PZ 0.00000 -2.13244 0.00000 0.00000 0.32070
|
||
|
11 7PX 0.00000 0.00000 1.64036 0.00000 0.00000
|
||
|
12 7PY -1.12161 0.00000 0.00000 1.64036 0.00000
|
||
|
13 7PZ 0.00000 -2.10928 0.00000 0.00000 0.97648
|
||
|
14 8D 0 0.00000 -0.02219 0.00000 0.00000 0.02809
|
||
|
15 8D+1 0.00000 0.00000 0.06728 0.00000 0.00000
|
||
|
16 8D-1 -0.00354 0.00000 0.00000 0.06728 0.00000
|
||
|
17 8D+2 0.05040 0.00000 0.00000 -0.04058 0.00000
|
||
|
18 8D-2 0.00000 0.00000 -0.04058 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -0.59555 0.00000 0.00000 -0.24948
|
||
|
20 9D+1 0.00000 0.00000 -0.83032 0.00000 0.00000
|
||
|
21 9D-1 0.29317 0.00000 0.00000 -0.83032 0.00000
|
||
|
22 9D+2 -0.53292 0.00000 0.00000 0.61823 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.61823 0.00000 0.00000
|
||
|
24 2 Cl 1S 0.00000 -0.01652 0.00000 0.00000 -0.00437
|
||
|
25 2S 0.00000 0.05211 0.00000 0.00000 0.02523
|
||
|
26 3S 0.00000 -0.12227 0.00000 0.00000 -0.01634
|
||
|
27 4S 0.00000 -0.38776 0.00000 0.00000 -0.11684
|
||
|
28 5S 0.00000 7.70881 0.00000 0.00000 -2.91205
|
||
|
29 6PX 0.00000 0.00000 0.03062 0.00000 0.00000
|
||
|
30 6PY 0.00833 0.00000 0.00000 0.03062 0.00000
|
||
|
31 6PZ 0.00000 0.05856 0.00000 0.00000 -0.04626
|
||
|
32 7PX 0.00000 0.00000 -0.08755 0.00000 0.00000
|
||
|
33 7PY -0.01524 0.00000 0.00000 -0.08755 0.00000
|
||
|
34 7PZ 0.00000 -0.08381 0.00000 0.00000 0.09619
|
||
|
35 8PX 0.00000 0.00000 0.11484 0.00000 0.00000
|
||
|
36 8PY -0.17800 0.00000 0.00000 0.11484 0.00000
|
||
|
37 8PZ 0.00000 -1.83253 0.00000 0.00000 0.49093
|
||
|
38 9PX 0.00000 0.00000 -0.57552 0.00000 0.00000
|
||
|
39 9PY 0.12994 0.00000 0.00000 -0.57552 0.00000
|
||
|
40 9PZ 0.00000 -1.83097 0.00000 0.00000 0.11898
|
||
|
41 10D 0 0.00000 -0.09910 0.00000 0.00000 0.05153
|
||
|
42 10D+1 0.00000 0.00000 -0.07261 0.00000 0.00000
|
||
|
43 10D-1 -0.03506 0.00000 0.00000 -0.07261 0.00000
|
||
|
44 10D+2 0.01542 0.00000 0.00000 -0.02707 0.00000
|
||
|
45 10D-2 0.00000 0.00000 -0.02707 0.00000 0.00000
|
||
|
46 11D 0 0.00000 0.39415 0.00000 0.00000 0.15258
|
||
|
47 11D+1 0.00000 0.00000 -0.32524 0.00000 0.00000
|
||
|
48 11D-1 0.02888 0.00000 0.00000 -0.32524 0.00000
|
||
|
49 11D+2 0.14247 0.00000 0.00000 -0.12462 0.00000
|
||
|
50 11D-2 0.00000 0.00000 -0.12462 0.00000 0.00000
|
||
|
51 3 H 1S -0.11690 -0.02508 0.00000 -0.06576 -0.09713
|
||
|
52 2S -1.47789 -0.70065 0.00000 -1.22093 -2.29841
|
||
|
53 3S 2.37707 0.00585 0.00000 -1.28488 -0.73182
|
||
|
54 4PX 0.00000 0.00000 -0.00788 0.00000 0.00000
|
||
|
55 4PY -0.00386 0.00095 0.00000 0.00940 0.01447
|
||
|
56 4PZ -0.00729 0.01493 0.00000 -0.00077 0.00359
|
||
|
57 5PX 0.00000 0.00000 -0.94572 0.00000 0.00000
|
||
|
58 5PY -0.30571 0.02835 0.00000 0.47236 -0.31720
|
||
|
59 5PZ -0.19491 -0.01312 0.00000 1.32970 -0.41156
|
||
|
60 4 H 1S 0.05845 -0.02508 -0.05695 0.03288 -0.09713
|
||
|
61 2S 0.73895 -0.70065 -1.05735 0.61046 -2.29841
|
||
|
62 3S -1.18854 0.00585 -1.11274 0.64244 -0.73182
|
||
|
63 4PX 0.00497 0.00083 0.00508 -0.00748 0.01253
|
||
|
64 4PY 0.00475 -0.00048 -0.00748 -0.00356 -0.00724
|
||
|
65 4PZ 0.00365 0.01493 -0.00066 0.00038 0.00359
|
||
|
66 5PX 0.46928 0.02455 0.11784 -0.61405 -0.27470
|
||
|
67 5PY 0.50712 -0.01418 -0.61405 -0.59120 0.15860
|
||
|
68 5PZ 0.09746 -0.01312 1.15155 -0.66485 -0.41156
|
||
|
69 5 H 1S 0.05845 -0.02508 0.05695 0.03288 -0.09713
|
||
|
70 2S 0.73895 -0.70065 1.05735 0.61046 -2.29841
|
||
|
71 3S -1.18854 0.00585 1.11274 0.64244 -0.73182
|
||
|
72 4PX -0.00497 -0.00083 0.00508 0.00748 -0.01253
|
||
|
73 4PY 0.00475 -0.00048 0.00748 -0.00356 -0.00724
|
||
|
74 4PZ 0.00365 0.01493 0.00066 0.00038 0.00359
|
||
|
75 5PX -0.46928 -0.02455 0.11784 0.61405 0.27470
|
||
|
76 5PY 0.50712 -0.01418 0.61405 -0.59120 0.15860
|
||
|
77 5PZ 0.09746 -0.01312 -1.15155 -0.66485 -0.41156
|
||
|
31 32 33 34 35
|
||
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 0.44074 0.44074 0.46558 0.48261 0.48261
|
||
|
1 1 C 1S 0.00000 0.00000 -0.02771 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.03699 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.68441 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 8.14661 0.00000 0.00000
|
||
|
5 5PX 0.00000 -0.12934 0.00000 0.02761 0.00000
|
||
|
6 5PY -0.12934 0.00000 0.00000 0.00000 0.02761
|
||
|
7 5PZ 0.00000 0.00000 -0.23903 0.00000 0.00000
|
||
|
8 6PX 0.00000 -4.69811 0.00000 1.82000 0.00000
|
||
|
9 6PY -4.69811 0.00000 0.00000 0.00000 1.82000
|
||
|
10 6PZ 0.00000 0.00000 -2.26301 0.00000 0.00000
|
||
|
11 7PX 0.00000 -3.64463 0.00000 0.32410 0.00000
|
||
|
12 7PY -3.64463 0.00000 0.00000 0.00000 0.32410
|
||
|
13 7PZ 0.00000 0.00000 -0.45553 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 -0.04584 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.03296 0.00000 -0.01363 0.00000
|
||
|
16 8D-1 0.03296 0.00000 0.00000 0.00000 -0.01363
|
||
|
17 8D+2 0.06357 0.00000 0.00000 0.00000 -0.03940
|
||
|
18 8D-2 0.00000 0.06357 0.00000 -0.03940 0.00000
|
||
|
19 9D 0 0.00000 0.00000 -0.32342 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.61744 0.00000 0.33955 0.00000
|
||
|
21 9D-1 0.61744 0.00000 0.00000 0.00000 0.33955
|
||
|
22 9D+2 0.88700 0.00000 0.00000 0.00000 0.68640
|
||
|
23 9D-2 0.00000 0.88700 0.00000 0.68640 0.00000
|
||
|
24 2 Cl 1S 0.00000 0.00000 0.00500 0.00000 0.00000
|
||
|
25 2S 0.00000 0.00000 -0.12577 0.00000 0.00000
|
||
|
26 3S 0.00000 0.00000 -0.11952 0.00000 0.00000
|
||
|
27 4S 0.00000 0.00000 1.82413 0.00000 0.00000
|
||
|
28 5S 0.00000 0.00000 -3.94217 0.00000 0.00000
|
||
|
29 6PX 0.00000 0.02671 0.00000 0.00410 0.00000
|
||
|
30 6PY 0.02671 0.00000 0.00000 0.00000 0.00410
|
||
|
31 6PZ 0.00000 0.00000 -0.02787 0.00000 0.00000
|
||
|
32 7PX 0.00000 -0.07436 0.00000 -0.00485 0.00000
|
||
|
33 7PY -0.07436 0.00000 0.00000 0.00000 -0.00485
|
||
|
34 7PZ 0.00000 0.00000 0.08518 0.00000 0.00000
|
||
|
35 8PX 0.00000 -0.08967 0.00000 -0.21615 0.00000
|
||
|
36 8PY -0.08967 0.00000 0.00000 0.00000 -0.21615
|
||
|
37 8PZ 0.00000 0.00000 -0.58434 0.00000 0.00000
|
||
|
38 9PX 0.00000 0.68055 0.00000 0.05202 0.00000
|
||
|
39 9PY 0.68055 0.00000 0.00000 0.00000 0.05202
|
||
|
40 9PZ 0.00000 0.00000 1.82339 0.00000 0.00000
|
||
|
41 10D 0 0.00000 0.00000 -0.04608 0.00000 0.00000
|
||
|
42 10D+1 0.00000 -0.05772 0.00000 -0.04556 0.00000
|
||
|
43 10D-1 -0.05772 0.00000 0.00000 0.00000 -0.04556
|
||
|
44 10D+2 0.00190 0.00000 0.00000 0.00000 0.12311
|
||
|
45 10D-2 0.00000 0.00190 0.00000 0.12311 0.00000
|
||
|
46 11D 0 0.00000 0.00000 -0.12188 0.00000 0.00000
|
||
|
47 11D+1 0.00000 -0.18168 0.00000 -0.07131 0.00000
|
||
|
48 11D-1 -0.18168 0.00000 0.00000 0.00000 -0.07131
|
||
|
49 11D+2 0.00594 0.00000 0.00000 0.00000 0.60525
|
||
|
50 11D-2 0.00000 0.00594 0.00000 0.60525 0.00000
|
||
|
51 3 H 1S -0.07399 0.00000 -0.00090 0.00000 -0.03299
|
||
|
52 2S 8.14125 0.00000 -1.80529 0.00000 -1.81995
|
||
|
53 3S 3.15572 0.00000 -0.76620 0.00000 -0.50382
|
||
|
54 4PX 0.00000 0.00904 0.00000 -0.00369 0.00000
|
||
|
55 4PY -0.03067 0.00000 0.00915 0.00000 0.01951
|
||
|
56 4PZ 0.00892 0.00000 -0.01663 0.00000 -0.00542
|
||
|
57 5PX 0.00000 0.76001 0.00000 -0.83132 0.00000
|
||
|
58 5PY -1.66159 0.00000 0.07801 0.00000 1.14336
|
||
|
59 5PZ 0.88847 0.00000 1.05931 0.00000 -0.62720
|
||
|
60 4 H 1S 0.03700 -0.06408 -0.00090 -0.02857 0.01649
|
||
|
61 2S -4.07063 7.05053 -1.80529 -1.57613 0.90998
|
||
|
62 3S -1.57786 2.73294 -0.76620 -0.43632 0.25191
|
||
|
63 4PX 0.01720 -0.02074 0.00792 0.01371 -0.01005
|
||
|
64 4PY -0.00089 0.01720 -0.00457 -0.01005 0.00211
|
||
|
65 4PZ -0.00446 0.00773 -0.01663 -0.00470 0.00271
|
||
|
66 5PX 1.04858 -1.05619 0.06756 0.64969 -0.85506
|
||
|
67 5PY 0.15461 1.04858 -0.03901 -0.85506 -0.33765
|
||
|
68 5PZ -0.44423 0.76943 1.05931 -0.54317 0.31360
|
||
|
69 5 H 1S 0.03700 0.06408 -0.00090 0.02857 0.01649
|
||
|
70 2S -4.07063 -7.05053 -1.80529 1.57613 0.90998
|
||
|
71 3S -1.57786 -2.73294 -0.76620 0.43632 0.25191
|
||
|
72 4PX -0.01720 -0.02074 -0.00792 0.01371 0.01005
|
||
|
73 4PY -0.00089 -0.01720 -0.00457 0.01005 0.00211
|
||
|
74 4PZ -0.00446 -0.00773 -0.01663 0.00470 0.00271
|
||
|
75 5PX -1.04858 -1.05619 -0.06756 0.64969 0.85506
|
||
|
76 5PY 0.15461 -1.04858 -0.03901 0.85506 -0.33765
|
||
|
77 5PZ -0.44423 -0.76943 1.05931 0.54317 0.31360
|
||
|
36 37 38 39 40
|
||
|
(A2)--V (A1)--V (E)--V (E)--V (A1)--V
|
||
|
Eigenvalues -- 0.50309 0.55243 0.57735 0.57735 0.64293
|
||
|
1 1 C 1S 0.00000 -0.12805 0.00000 0.00000 -0.02033
|
||
|
2 2S 0.00000 -0.10745 0.00000 0.00000 -0.06960
|
||
|
3 3S 0.00000 10.53158 0.00000 0.00000 4.30291
|
||
|
4 4S 0.00000 5.45611 0.00000 0.00000 1.34601
|
||
|
5 5PX 0.00000 0.00000 0.08901 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.08901 0.00000
|
||
|
7 5PZ 0.00000 -0.13367 0.00000 0.00000 0.00824
|
||
|
8 6PX 0.00000 0.00000 -2.61676 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 -2.61676 0.00000
|
||
|
10 6PZ 0.00000 -2.79759 0.00000 0.00000 -0.56757
|
||
|
11 7PX 0.00000 0.00000 0.39488 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.39488 0.00000
|
||
|
13 7PZ 0.00000 -0.52627 0.00000 0.00000 -0.18226
|
||
|
14 8D 0 0.00000 -0.01705 0.00000 0.00000 0.04298
|
||
|
15 8D+1 0.00000 0.00000 0.00997 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00997 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00790 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00790 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.11780 0.00000 0.00000 -2.98767
|
||
|
20 9D+1 0.00000 0.00000 1.24903 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 1.24903 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.66091 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.66091 0.00000 0.00000
|
||
|
24 2 Cl 1S 0.00000 0.00612 0.00000 0.00000 0.00449
|
||
|
25 2S 0.00000 -0.03505 0.00000 0.00000 -0.10877
|
||
|
26 3S 0.00000 0.02426 0.00000 0.00000 -0.09742
|
||
|
27 4S 0.00000 0.23727 0.00000 0.00000 2.19899
|
||
|
28 5S 0.00000 0.61905 0.00000 0.00000 1.93866
|
||
|
29 6PX 0.00000 0.00000 0.00392 0.00000 0.00000
|
||
|
30 6PY 0.00000 0.00000 0.00000 0.00392 0.00000
|
||
|
31 6PZ 0.00000 0.04033 0.00000 0.00000 0.00046
|
||
|
32 7PX 0.00000 0.00000 0.01642 0.00000 0.00000
|
||
|
33 7PY 0.00000 0.00000 0.00000 0.01642 0.00000
|
||
|
34 7PZ 0.00000 -0.09441 0.00000 0.00000 0.01974
|
||
|
35 8PX 0.00000 0.00000 -0.56867 0.00000 0.00000
|
||
|
36 8PY 0.00000 0.00000 0.00000 -0.56867 0.00000
|
||
|
37 8PZ 0.00000 -0.66978 0.00000 0.00000 -2.07060
|
||
|
38 9PX 0.00000 0.00000 0.32027 0.00000 0.00000
|
||
|
39 9PY 0.00000 0.00000 0.00000 0.32027 0.00000
|
||
|
40 9PZ 0.00000 -0.12438 0.00000 0.00000 -0.39826
|
||
|
41 10D 0 0.00000 0.00566 0.00000 0.00000 -0.05650
|
||
|
42 10D+1 0.00000 0.00000 -0.13811 0.00000 0.00000
|
||
|
43 10D-1 0.00000 0.00000 0.00000 -0.13811 0.00000
|
||
|
44 10D+2 0.00000 0.00000 0.00000 -0.04074 0.00000
|
||
|
45 10D-2 0.00000 0.00000 -0.04074 0.00000 0.00000
|
||
|
46 11D 0 0.00000 0.27038 0.00000 0.00000 0.10430
|
||
|
47 11D+1 0.00000 0.00000 -0.27121 0.00000 0.00000
|
||
|
48 11D-1 0.00000 0.00000 0.00000 -0.27121 0.00000
|
||
|
49 11D+2 0.00000 0.00000 0.00000 -0.33051 0.00000
|
||
|
50 11D-2 0.00000 0.00000 -0.33051 0.00000 0.00000
|
||
|
51 3 H 1S 0.00000 -0.03811 0.00000 -0.09482 0.06083
|
||
|
52 2S 0.00000 -4.74093 0.00000 6.98958 -3.01401
|
||
|
53 3S 0.00000 -0.86721 0.00000 -0.86950 -0.26907
|
||
|
54 4PX -0.02959 0.00000 0.03121 0.00000 0.00000
|
||
|
55 4PY 0.00000 0.00275 0.00000 0.00734 -0.00374
|
||
|
56 4PZ 0.00000 0.00038 0.00000 0.03032 0.01361
|
||
|
57 5PX 1.33834 0.00000 -0.96824 0.00000 0.00000
|
||
|
58 5PY 0.00000 2.07653 0.00000 -3.15902 0.30251
|
||
|
59 5PZ 0.00000 -0.38120 0.00000 -0.75274 -1.68452
|
||
|
60 4 H 1S 0.00000 -0.03811 -0.08211 0.04741 0.06083
|
||
|
61 2S 0.00000 -4.74093 6.05315 -3.49479 -3.01401
|
||
|
62 3S 0.00000 -0.86721 -0.75301 0.43475 -0.26907
|
||
|
63 4PX 0.01480 0.00238 0.01331 0.01033 -0.00324
|
||
|
64 4PY 0.02563 -0.00138 0.01033 0.02524 0.00187
|
||
|
65 4PZ 0.00000 0.00038 0.02626 -0.01516 0.01361
|
||
|
66 5PX -0.66917 1.79833 -2.61132 0.94863 0.26198
|
||
|
67 5PY -1.15904 -1.03827 0.94863 -1.51594 -0.15126
|
||
|
68 5PZ 0.00000 -0.38120 -0.65189 0.37637 -1.68452
|
||
|
69 5 H 1S 0.00000 -0.03811 0.08211 0.04741 0.06083
|
||
|
70 2S 0.00000 -4.74093 -6.05315 -3.49479 -3.01401
|
||
|
71 3S 0.00000 -0.86721 0.75301 0.43475 -0.26907
|
||
|
72 4PX 0.01480 -0.00238 0.01331 -0.01033 0.00324
|
||
|
73 4PY -0.02563 -0.00138 -0.01033 0.02524 0.00187
|
||
|
74 4PZ 0.00000 0.00038 -0.02626 -0.01516 0.01361
|
||
|
75 5PX -0.66917 -1.79833 -2.61132 -0.94863 -0.26198
|
||
|
76 5PY 1.15904 -1.03827 -0.94863 -1.51594 -0.15126
|
||
|
77 5PZ 0.00000 -0.38120 0.65189 0.37637 -1.68452
|
||
|
41 42 43 44 45
|
||
|
(E)--V (E)--V (E)--V (E)--V (A1)--V
|
||
|
Eigenvalues -- 0.65803 0.65803 0.66774 0.66774 0.71718
|
||
|
1 1 C 1S 0.00000 0.00000 0.00000 0.00000 0.08544
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.02378
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 -2.53437
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 -1.55900
|
||
|
5 5PX 0.19293 0.00000 0.00000 -0.28514 0.00000
|
||
|
6 5PY 0.00000 0.19293 -0.28514 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 -0.20165
|
||
|
8 6PX -4.51916 0.00000 0.00000 -5.04136 0.00000
|
||
|
9 6PY 0.00000 -4.51916 -5.04136 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 -4.51982
|
||
|
11 7PX 0.78063 0.00000 0.00000 -0.99361 0.00000
|
||
|
12 7PY 0.00000 0.78063 -0.99361 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 -1.17008
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.03394
|
||
|
15 8D+1 0.01170 0.00000 0.00000 -0.01012 0.00000
|
||
|
16 8D-1 0.00000 0.01170 -0.01012 0.00000 0.00000
|
||
|
17 8D+2 0.00000 -0.01246 -0.02649 0.00000 0.00000
|
||
|
18 8D-2 -0.01246 0.00000 0.00000 -0.02649 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 -1.91713
|
||
|
20 9D+1 -0.72239 0.00000 0.00000 -0.00407 0.00000
|
||
|
21 9D-1 0.00000 -0.72239 -0.00407 0.00000 0.00000
|
||
|
22 9D+2 0.00000 2.85512 -0.91066 0.00000 0.00000
|
||
|
23 9D-2 2.85512 0.00000 0.00000 -0.91066 0.00000
|
||
|
24 2 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.01539
|
||
|
25 2S 0.00000 0.00000 0.00000 0.00000 -0.18558
|
||
|
26 3S 0.00000 0.00000 0.00000 0.00000 -0.07049
|
||
|
27 4S 0.00000 0.00000 0.00000 0.00000 2.72491
|
||
|
28 5S 0.00000 0.00000 0.00000 0.00000 4.92545
|
||
|
29 6PX 0.06306 0.00000 0.00000 0.00375 0.00000
|
||
|
30 6PY 0.00000 0.06306 0.00375 0.00000 0.00000
|
||
|
31 6PZ 0.00000 0.00000 0.00000 0.00000 0.12731
|
||
|
32 7PX -0.22816 0.00000 0.00000 -0.01289 0.00000
|
||
|
33 7PY 0.00000 -0.22816 -0.01289 0.00000 0.00000
|
||
|
34 7PZ 0.00000 0.00000 0.00000 0.00000 -0.37183
|
||
|
35 8PX 0.33996 0.00000 0.00000 0.08431 0.00000
|
||
|
36 8PY 0.00000 0.33996 0.08431 0.00000 0.00000
|
||
|
37 8PZ 0.00000 0.00000 0.00000 0.00000 -3.32431
|
||
|
38 9PX -0.70100 0.00000 0.00000 0.03180 0.00000
|
||
|
39 9PY 0.00000 -0.70100 0.03180 0.00000 0.00000
|
||
|
40 9PZ 0.00000 0.00000 0.00000 0.00000 -1.24980
|
||
|
41 10D 0 0.00000 0.00000 0.00000 0.00000 0.04933
|
||
|
42 10D+1 0.10367 0.00000 0.00000 -0.02040 0.00000
|
||
|
43 10D-1 0.00000 0.10367 -0.02040 0.00000 0.00000
|
||
|
44 10D+2 0.00000 0.04001 0.04584 0.00000 0.00000
|
||
|
45 10D-2 0.04001 0.00000 0.00000 0.04584 0.00000
|
||
|
46 11D 0 0.00000 0.00000 0.00000 0.00000 1.95428
|
||
|
47 11D+1 0.45457 0.00000 0.00000 -0.25642 0.00000
|
||
|
48 11D-1 0.00000 0.45457 -0.25642 0.00000 0.00000
|
||
|
49 11D+2 0.00000 0.04795 0.71464 0.00000 0.00000
|
||
|
50 11D-2 0.04795 0.00000 0.00000 0.71464 0.00000
|
||
|
51 3 H 1S 0.00000 -0.01052 0.19342 0.00000 -0.01008
|
||
|
52 2S 0.00000 11.73797 8.04571 0.00000 -1.28065
|
||
|
53 3S 0.00000 -0.67013 1.47464 0.00000 -0.16046
|
||
|
54 4PX 0.03449 0.00000 0.00000 -0.01530 0.00000
|
||
|
55 4PY 0.00000 -0.00361 0.03748 0.00000 -0.00361
|
||
|
56 4PZ 0.00000 0.01068 -0.01373 0.00000 -0.00432
|
||
|
57 5PX -2.50445 0.00000 0.00000 0.63970 0.00000
|
||
|
58 5PY 0.00000 -4.20707 -3.85849 0.00000 -0.00488
|
||
|
59 5PZ 0.00000 2.24918 1.37502 0.00000 0.05655
|
||
|
60 4 H 1S -0.00911 0.00526 -0.09671 0.16751 -0.01008
|
||
|
61 2S 10.16538 -5.86898 -4.02285 6.96779 -1.28065
|
||
|
62 3S -0.58035 0.33506 -0.73732 1.27708 -0.16046
|
||
|
63 4PX 0.00591 0.01650 -0.02285 0.02428 -0.00312
|
||
|
64 4PY 0.01650 0.02496 -0.00210 -0.02285 0.00180
|
||
|
65 4PZ 0.00925 -0.00534 0.00687 -0.01189 -0.00432
|
||
|
66 5PX -3.78142 0.73726 1.94777 -2.73394 -0.00423
|
||
|
67 5PY 0.73726 -2.93011 -0.48485 1.94777 0.00244
|
||
|
68 5PZ 1.94785 -1.12459 -0.68751 1.19080 0.05655
|
||
|
69 5 H 1S 0.00911 0.00526 -0.09671 -0.16751 -0.01008
|
||
|
70 2S -10.16538 -5.86898 -4.02285 -6.96779 -1.28065
|
||
|
71 3S 0.58035 0.33506 -0.73732 -1.27708 -0.16046
|
||
|
72 4PX 0.00591 -0.01650 0.02285 0.02428 0.00312
|
||
|
73 4PY -0.01650 0.02496 -0.00210 0.02285 0.00180
|
||
|
74 4PZ -0.00925 -0.00534 0.00687 0.01189 -0.00432
|
||
|
75 5PX -3.78142 -0.73726 -1.94777 -2.73394 0.00423
|
||
|
76 5PY -0.73726 -2.93011 -0.48485 -1.94777 0.00244
|
||
|
77 5PZ -1.94785 -1.12459 -0.68751 -1.19080 0.05655
|
||
|
46 47 48 49 50
|
||
|
(E)--V (E)--V (A1)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 0.79263 0.79263 0.97235 1.00049 1.00049
|
||
|
1 1 C 1S 0.00000 0.00000 -0.04708 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.01013 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.63291 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.23434 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.00425 0.00000 0.00000 -0.75877
|
||
|
6 5PY 0.00425 0.00000 0.00000 -0.75877 0.00000
|
||
|
7 5PZ 0.00000 0.00000 -0.64178 0.00000 0.00000
|
||
|
8 6PX 0.00000 -1.53818 0.00000 0.00000 3.55636
|
||
|
9 6PY -1.53818 0.00000 0.00000 3.55636 0.00000
|
||
|
10 6PZ 0.00000 0.00000 5.81163 0.00000 0.00000
|
||
|
11 7PX 0.00000 -0.92281 0.00000 0.00000 1.03953
|
||
|
12 7PY -0.92281 0.00000 0.00000 1.03953 0.00000
|
||
|
13 7PZ 0.00000 0.00000 1.29602 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.20358 0.00000 0.00000
|
||
|
15 8D+1 0.00000 -0.05213 0.00000 0.00000 -0.23565
|
||
|
16 8D-1 -0.05213 0.00000 0.00000 -0.23565 0.00000
|
||
|
17 8D+2 -0.03000 0.00000 0.00000 -0.27791 0.00000
|
||
|
18 8D-2 0.00000 -0.03000 0.00000 0.00000 -0.27791
|
||
|
19 9D 0 0.00000 0.00000 0.77790 0.00000 0.00000
|
||
|
20 9D+1 0.00000 3.51398 0.00000 0.00000 0.50481
|
||
|
21 9D-1 3.51398 0.00000 0.00000 0.50481 0.00000
|
||
|
22 9D+2 -1.15411 0.00000 0.00000 1.49011 0.00000
|
||
|
23 9D-2 0.00000 -1.15411 0.00000 0.00000 1.49011
|
||
|
24 2 Cl 1S 0.00000 0.00000 -0.02849 0.00000 0.00000
|
||
|
25 2S 0.00000 0.00000 0.11426 0.00000 0.00000
|
||
|
26 3S 0.00000 0.00000 -0.20424 0.00000 0.00000
|
||
|
27 4S 0.00000 0.00000 -1.86522 0.00000 0.00000
|
||
|
28 5S 0.00000 0.00000 -4.74900 0.00000 0.00000
|
||
|
29 6PX 0.00000 0.14067 0.00000 0.00000 -0.07162
|
||
|
30 6PY 0.14067 0.00000 0.00000 -0.07162 0.00000
|
||
|
31 6PZ 0.00000 0.00000 0.17911 0.00000 0.00000
|
||
|
32 7PX 0.00000 -0.48727 0.00000 0.00000 0.32511
|
||
|
33 7PY -0.48727 0.00000 0.00000 0.32511 0.00000
|
||
|
34 7PZ 0.00000 0.00000 -0.83461 0.00000 0.00000
|
||
|
35 8PX 0.00000 -1.00344 0.00000 0.00000 -0.99161
|
||
|
36 8PY -1.00344 0.00000 0.00000 -0.99161 0.00000
|
||
|
37 8PZ 0.00000 0.00000 4.34885 0.00000 0.00000
|
||
|
38 9PX 0.00000 -0.21074 0.00000 0.00000 -0.14898
|
||
|
39 9PY -0.21074 0.00000 0.00000 -0.14898 0.00000
|
||
|
40 9PZ 0.00000 0.00000 0.59637 0.00000 0.00000
|
||
|
41 10D 0 0.00000 0.00000 -0.09540 0.00000 0.00000
|
||
|
42 10D+1 0.00000 -0.03069 0.00000 0.00000 0.04605
|
||
|
43 10D-1 -0.03069 0.00000 0.00000 0.04605 0.00000
|
||
|
44 10D+2 -0.03886 0.00000 0.00000 -0.09593 0.00000
|
||
|
45 10D-2 0.00000 -0.03886 0.00000 0.00000 -0.09593
|
||
|
46 11D 0 0.00000 0.00000 -1.07391 0.00000 0.00000
|
||
|
47 11D+1 0.00000 1.43245 0.00000 0.00000 0.41338
|
||
|
48 11D-1 1.43245 0.00000 0.00000 0.41338 0.00000
|
||
|
49 11D+2 0.02657 0.00000 0.00000 -0.34180 0.00000
|
||
|
50 11D-2 0.00000 0.02657 0.00000 0.00000 -0.34180
|
||
|
51 3 H 1S 0.06553 0.00000 -0.21067 0.35988 0.00000
|
||
|
52 2S 3.77553 0.00000 2.42566 -2.00357 0.00000
|
||
|
53 3S 1.13594 0.00000 0.30001 -0.67528 0.00000
|
||
|
54 4PX 0.00000 -0.00517 0.00000 0.00000 -0.05617
|
||
|
55 4PY 0.03106 0.00000 -0.11846 0.27441 0.00000
|
||
|
56 4PZ -0.00342 0.00000 -0.03412 -0.14129 0.00000
|
||
|
57 5PX 0.00000 1.23915 0.00000 0.00000 -1.49905
|
||
|
58 5PY -1.74430 0.00000 -0.60132 0.24209 0.00000
|
||
|
59 5PZ -1.40165 0.00000 -0.25805 -0.36085 0.00000
|
||
|
60 4 H 1S -0.03277 0.05675 -0.21067 -0.17994 0.31167
|
||
|
61 2S -1.88776 3.26970 2.42566 1.00178 -1.73514
|
||
|
62 3S -0.56797 0.98375 0.30001 0.33764 -0.58481
|
||
|
63 4PX -0.01569 0.02200 -0.10259 -0.14314 0.19177
|
||
|
64 4PY 0.00389 -0.01569 0.05923 0.02648 -0.14314
|
||
|
65 4PZ 0.00171 -0.00296 -0.03412 0.07064 -0.12236
|
||
|
66 5PX 1.29187 -0.99844 -0.52076 -0.75393 -0.19320
|
||
|
67 5PY 0.49329 1.29187 0.30066 -1.06377 -0.75393
|
||
|
68 5PZ 0.70083 -1.21387 -0.25805 0.18042 -0.31250
|
||
|
69 5 H 1S -0.03277 -0.05675 -0.21067 -0.17994 -0.31167
|
||
|
70 2S -1.88776 -3.26970 2.42566 1.00178 1.73514
|
||
|
71 3S -0.56797 -0.98375 0.30001 0.33764 0.58481
|
||
|
72 4PX 0.01569 0.02200 0.10259 0.14314 0.19177
|
||
|
73 4PY 0.00389 0.01569 0.05923 0.02648 0.14314
|
||
|
74 4PZ 0.00171 0.00296 -0.03412 0.07064 0.12236
|
||
|
75 5PX -1.29187 -0.99844 0.52076 0.75393 -0.19320
|
||
|
76 5PY 0.49329 -1.29187 0.30066 -1.06377 0.75393
|
||
|
77 5PZ 0.70083 1.21387 -0.25805 0.18042 0.31250
|
||
|
51 52 53 54 55
|
||
|
(E)--V (E)--V (A1)--V (A1)--V (E)--V
|
||
|
Eigenvalues -- 1.07462 1.07462 1.08836 1.30132 1.32461
|
||
|
1 1 C 1S 0.00000 0.00000 0.02050 0.01967 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.62609 -0.14410 0.00000
|
||
|
3 3S 0.00000 0.00000 2.23041 -1.93929 0.00000
|
||
|
4 4S 0.00000 0.00000 6.67514 -2.77778 0.00000
|
||
|
5 5PX 0.00000 0.28451 0.00000 0.00000 0.00000
|
||
|
6 5PY 0.28451 0.00000 0.00000 0.00000 0.51951
|
||
|
7 5PZ 0.00000 0.00000 0.07585 -0.96304 0.00000
|
||
|
8 6PX 0.00000 -4.17845 0.00000 0.00000 0.00000
|
||
|
9 6PY -4.17845 0.00000 0.00000 0.00000 -6.14473
|
||
|
10 6PZ 0.00000 0.00000 2.04750 3.24739 0.00000
|
||
|
11 7PX 0.00000 -1.01288 0.00000 0.00000 0.00000
|
||
|
12 7PY -1.01288 0.00000 0.00000 0.00000 -1.68775
|
||
|
13 7PZ 0.00000 0.00000 1.00654 0.28478 0.00000
|
||
|
14 8D 0 0.00000 0.00000 -0.18090 -0.35546 0.00000
|
||
|
15 8D+1 0.00000 0.07563 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.07563 0.00000 0.00000 0.00000 -0.37849
|
||
|
17 8D+2 0.03451 0.00000 0.00000 0.00000 -0.30728
|
||
|
18 8D-2 0.00000 0.03451 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 1.31207 0.87667 0.00000
|
||
|
20 9D+1 0.00000 2.09021 0.00000 0.00000 0.00000
|
||
|
21 9D-1 2.09021 0.00000 0.00000 0.00000 0.83117
|
||
|
22 9D+2 -0.00935 0.00000 0.00000 0.00000 1.59662
|
||
|
23 9D-2 0.00000 -0.00935 0.00000 0.00000 0.00000
|
||
|
24 2 Cl 1S 0.00000 0.00000 -0.00757 0.02192 0.00000
|
||
|
25 2S 0.00000 0.00000 0.05158 0.09799 0.00000
|
||
|
26 3S 0.00000 0.00000 -0.02779 0.40968 0.00000
|
||
|
27 4S 0.00000 0.00000 -1.30564 -2.45294 0.00000
|
||
|
28 5S 0.00000 0.00000 -4.98010 2.08670 0.00000
|
||
|
29 6PX 0.00000 -0.25812 0.00000 0.00000 0.00000
|
||
|
30 6PY -0.25812 0.00000 0.00000 0.00000 0.01009
|
||
|
31 6PZ 0.00000 0.00000 0.14828 -0.12483 0.00000
|
||
|
32 7PX 0.00000 1.17684 0.00000 0.00000 0.00000
|
||
|
33 7PY 1.17684 0.00000 0.00000 0.00000 -0.09421
|
||
|
34 7PZ 0.00000 0.00000 -0.65138 0.72471 0.00000
|
||
|
35 8PX 0.00000 -2.51932 0.00000 0.00000 0.00000
|
||
|
36 8PY -2.51932 0.00000 0.00000 0.00000 0.45921
|
||
|
37 8PZ 0.00000 0.00000 2.84003 -0.56494 0.00000
|
||
|
38 9PX 0.00000 0.68892 0.00000 0.00000 0.00000
|
||
|
39 9PY 0.68892 0.00000 0.00000 0.00000 0.31805
|
||
|
40 9PZ 0.00000 0.00000 0.77004 -0.76223 0.00000
|
||
|
41 10D 0 0.00000 0.00000 -0.12114 -0.19502 0.00000
|
||
|
42 10D+1 0.00000 0.12196 0.00000 0.00000 0.00000
|
||
|
43 10D-1 0.12196 0.00000 0.00000 0.00000 0.46834
|
||
|
44 10D+2 0.03390 0.00000 0.00000 0.00000 -0.09222
|
||
|
45 10D-2 0.00000 0.03390 0.00000 0.00000 0.00000
|
||
|
46 11D 0 0.00000 0.00000 -0.50296 0.85162 0.00000
|
||
|
47 11D+1 0.00000 0.90937 0.00000 0.00000 0.00000
|
||
|
48 11D-1 0.90937 0.00000 0.00000 0.00000 -0.87951
|
||
|
49 11D+2 0.12094 0.00000 0.00000 0.00000 -0.10855
|
||
|
50 11D-2 0.00000 0.12094 0.00000 0.00000 0.00000
|
||
|
51 3 H 1S -0.03312 0.00000 0.70247 0.22100 0.88529
|
||
|
52 2S 8.66774 0.00000 -1.10323 1.09846 7.01240
|
||
|
53 3S 0.45572 0.00000 -0.41941 0.21799 1.32576
|
||
|
54 4PX 0.00000 0.00446 0.00000 0.00000 0.00000
|
||
|
55 4PY -0.06301 0.00000 0.17790 0.00391 -0.04639
|
||
|
56 4PZ 0.04087 0.00000 -0.02152 0.07609 -0.05395
|
||
|
57 5PX 0.00000 0.35910 0.00000 0.00000 0.00000
|
||
|
58 5PY -3.15510 0.00000 -0.15698 -0.20038 -1.33263
|
||
|
59 5PZ 0.21884 0.00000 0.25055 -0.76016 0.46478
|
||
|
60 4 H 1S 0.01656 -0.02869 0.70247 0.22100 -0.44265
|
||
|
61 2S -4.33387 7.50649 -1.10323 1.09846 -3.50620
|
||
|
62 3S -0.22786 0.39467 -0.41941 0.21799 -0.66288
|
||
|
63 4PX 0.02921 -0.04614 0.15406 0.00339 -0.01695
|
||
|
64 4PY -0.01241 0.02921 -0.08895 -0.00196 -0.07575
|
||
|
65 4PZ -0.02043 0.03539 -0.02152 0.07609 0.02698
|
||
|
66 5PX 1.52170 -2.27655 -0.13595 -0.17354 0.71035
|
||
|
67 5PY -0.51945 1.52170 0.07849 0.10019 -0.10227
|
||
|
68 5PZ -0.10942 0.18952 0.25055 -0.76016 -0.23239
|
||
|
69 5 H 1S 0.01656 0.02869 0.70247 0.22100 -0.44265
|
||
|
70 2S -4.33387 -7.50649 -1.10323 1.09846 -3.50620
|
||
|
71 3S -0.22786 -0.39467 -0.41941 0.21799 -0.66288
|
||
|
72 4PX -0.02921 -0.04614 -0.15406 -0.00339 0.01695
|
||
|
73 4PY -0.01241 -0.02921 -0.08895 -0.00196 -0.07575
|
||
|
74 4PZ -0.02043 -0.03539 -0.02152 0.07609 0.02698
|
||
|
75 5PX -1.52170 -2.27655 0.13595 0.17354 -0.71035
|
||
|
76 5PY -0.51945 -1.52170 0.07849 0.10019 -0.10227
|
||
|
77 5PZ -0.10942 -0.18952 0.25055 -0.76016 -0.23239
|
||
|
56 57 58 59 60
|
||
|
(E)--V (A1)--V (E)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 1.32461 1.43082 1.44954 1.44954 1.50905
|
||
|
1 1 C 1S 0.00000 -0.01928 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.46699 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 -2.21664 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 -2.42426 0.00000 0.00000 0.00000
|
||
|
5 5PX -0.51951 0.00000 0.00000 -0.03121 0.00000
|
||
|
6 5PY 0.00000 0.00000 -0.03121 0.00000 0.21610
|
||
|
7 5PZ 0.00000 0.36382 0.00000 0.00000 0.00000
|
||
|
8 6PX 6.14473 0.00000 0.00000 0.08738 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.08738 0.00000 -3.37356
|
||
|
10 6PZ 0.00000 -2.19600 0.00000 0.00000 0.00000
|
||
|
11 7PX 1.68775 0.00000 0.00000 0.25814 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.25814 0.00000 -0.47281
|
||
|
13 7PZ 0.00000 -0.47000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 -0.24196 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.37849 0.00000 0.00000 -0.01600 0.00000
|
||
|
16 8D-1 0.00000 0.00000 -0.01600 0.00000 0.20067
|
||
|
17 8D+2 0.00000 0.00000 -0.07135 0.00000 -0.30428
|
||
|
18 8D-2 0.30728 0.00000 0.00000 -0.07135 0.00000
|
||
|
19 9D 0 0.00000 -0.22283 0.00000 0.00000 0.00000
|
||
|
20 9D+1 -0.83117 0.00000 0.00000 0.39192 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.39192 0.00000 0.16853
|
||
|
22 9D+2 0.00000 0.00000 0.61564 0.00000 1.63079
|
||
|
23 9D-2 -1.59662 0.00000 0.00000 0.61564 0.00000
|
||
|
24 2 Cl 1S 0.00000 0.02332 0.00000 0.00000 0.00000
|
||
|
25 2S 0.00000 -0.00371 0.00000 0.00000 0.00000
|
||
|
26 3S 0.00000 0.29729 0.00000 0.00000 0.00000
|
||
|
27 4S 0.00000 0.38925 0.00000 0.00000 0.00000
|
||
|
28 5S 0.00000 2.89445 0.00000 0.00000 0.00000
|
||
|
29 6PX -0.01009 0.00000 0.00000 0.00012 0.00000
|
||
|
30 6PY 0.00000 0.00000 0.00012 0.00000 -0.03301
|
||
|
31 6PZ 0.00000 0.04415 0.00000 0.00000 0.00000
|
||
|
32 7PX 0.09421 0.00000 0.00000 0.00123 0.00000
|
||
|
33 7PY 0.00000 0.00000 0.00123 0.00000 0.17246
|
||
|
34 7PZ 0.00000 -0.16114 0.00000 0.00000 0.00000
|
||
|
35 8PX -0.45921 0.00000 0.00000 -0.12522 0.00000
|
||
|
36 8PY 0.00000 0.00000 -0.12522 0.00000 -0.31687
|
||
|
37 8PZ 0.00000 -1.25416 0.00000 0.00000 0.00000
|
||
|
38 9PX -0.31805 0.00000 0.00000 -0.03327 0.00000
|
||
|
39 9PY 0.00000 0.00000 -0.03327 0.00000 -0.17695
|
||
|
40 9PZ 0.00000 -0.86787 0.00000 0.00000 0.00000
|
||
|
41 10D 0 0.00000 -1.07114 0.00000 0.00000 0.00000
|
||
|
42 10D+1 -0.46834 0.00000 0.00000 -0.15935 0.00000
|
||
|
43 10D-1 0.00000 0.00000 -0.15935 0.00000 -1.10966
|
||
|
44 10D+2 0.00000 0.00000 1.23041 0.00000 -0.21891
|
||
|
45 10D-2 0.09222 0.00000 0.00000 1.23041 0.00000
|
||
|
46 11D 0 0.00000 1.25679 0.00000 0.00000 0.00000
|
||
|
47 11D+1 0.87951 0.00000 0.00000 0.17794 0.00000
|
||
|
48 11D-1 0.00000 0.00000 0.17794 0.00000 1.08787
|
||
|
49 11D+2 0.00000 0.00000 -1.03352 0.00000 0.10226
|
||
|
50 11D-2 0.10855 0.00000 0.00000 -1.03352 0.00000
|
||
|
51 3 H 1S 0.00000 -0.19519 0.29825 0.00000 0.40694
|
||
|
52 2S 0.00000 0.24266 -0.13431 0.00000 6.31542
|
||
|
53 3S 0.00000 0.07980 -0.39984 0.00000 0.39279
|
||
|
54 4PX 0.08554 0.00000 0.00000 -0.04042 0.00000
|
||
|
55 4PY 0.00000 -0.05123 0.01995 0.00000 -0.06018
|
||
|
56 4PZ 0.00000 0.08855 -0.01714 0.00000 -0.09774
|
||
|
57 5PX -0.30785 0.00000 0.00000 -0.17019 0.00000
|
||
|
58 5PY 0.00000 0.04563 0.18357 0.00000 -1.65060
|
||
|
59 5PZ 0.00000 0.18427 -0.29648 0.00000 1.17531
|
||
|
60 4 H 1S -0.76669 -0.19519 -0.14913 0.25830 -0.20347
|
||
|
61 2S -6.07291 0.24266 0.06716 -0.11632 -3.15771
|
||
|
62 3S -1.14814 0.07980 0.19992 -0.34628 -0.19640
|
||
|
63 4PX 0.05618 -0.04436 -0.02614 0.00486 -0.03882
|
||
|
64 4PY 0.01695 0.02561 -0.02532 -0.02614 -0.12741
|
||
|
65 4PZ 0.04672 0.08855 0.00857 -0.01484 0.04887
|
||
|
66 5PX 0.92251 0.03952 -0.15318 0.09513 0.48782
|
||
|
67 5PY -0.71035 -0.02282 -0.08175 -0.15318 -0.80567
|
||
|
68 5PZ -0.40251 0.18427 0.14824 -0.25676 -0.58766
|
||
|
69 5 H 1S 0.76669 -0.19519 -0.14913 -0.25830 -0.20347
|
||
|
70 2S 6.07291 0.24266 0.06716 0.11632 -3.15771
|
||
|
71 3S 1.14814 0.07980 0.19992 0.34628 -0.19640
|
||
|
72 4PX 0.05618 0.04436 0.02614 0.00486 0.03882
|
||
|
73 4PY -0.01695 0.02561 -0.02532 0.02614 -0.12741
|
||
|
74 4PZ -0.04672 0.08855 0.00857 0.01484 0.04887
|
||
|
75 5PX 0.92251 -0.03952 0.15318 0.09513 -0.48782
|
||
|
76 5PY 0.71035 -0.02282 -0.08175 0.15318 -0.80567
|
||
|
77 5PZ 0.40251 0.18427 0.14824 0.25676 -0.58766
|
||
|
61 62 63 64 65
|
||
|
(E)--V (A1)--V (E)--V (E)--V (A2)--V
|
||
|
Eigenvalues -- 1.50905 1.73561 1.76338 1.76338 1.84756
|
||
|
1 1 C 1S 0.00000 -0.07029 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 -1.10333 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 6.71482 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 3.97579 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.21610 0.00000 0.08827 0.00000 0.00000
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.08827 0.00000
|
||
|
7 5PZ 0.00000 0.00603 0.00000 0.00000 0.00000
|
||
|
8 6PX -3.37356 0.00000 -1.78102 0.00000 0.00000
|
||
|
9 6PY 0.00000 0.00000 0.00000 -1.78102 0.00000
|
||
|
10 6PZ 0.00000 -5.41714 0.00000 0.00000 0.00000
|
||
|
11 7PX -0.47281 0.00000 -0.59399 0.00000 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.00000 -0.59399 0.00000
|
||
|
13 7PZ 0.00000 -0.47476 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 -0.06927 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.20067 0.00000 -0.71814 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 -0.71814 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.57057 0.00000
|
||
|
18 8D-2 -0.30428 0.00000 0.57057 0.00000 0.00000
|
||
|
19 9D 0 0.00000 -1.70649 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.16853 0.00000 2.82492 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 2.82492 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 -1.93531 0.00000
|
||
|
23 9D-2 1.63079 0.00000 -1.93531 0.00000 0.00000
|
||
|
24 2 Cl 1S 0.00000 -0.11733 0.00000 0.00000 0.00000
|
||
|
25 2S 0.00000 -0.59176 0.00000 0.00000 0.00000
|
||
|
26 3S 0.00000 -2.34076 0.00000 0.00000 0.00000
|
||
|
27 4S 0.00000 5.94195 0.00000 0.00000 0.00000
|
||
|
28 5S 0.00000 1.00087 0.00000 0.00000 0.00000
|
||
|
29 6PX -0.03301 0.00000 -0.03526 0.00000 0.00000
|
||
|
30 6PY 0.00000 0.00000 0.00000 -0.03526 0.00000
|
||
|
31 6PZ 0.00000 -0.11177 0.00000 0.00000 0.00000
|
||
|
32 7PX 0.17246 0.00000 0.18925 0.00000 0.00000
|
||
|
33 7PY 0.00000 0.00000 0.00000 0.18925 0.00000
|
||
|
34 7PZ 0.00000 0.63456 0.00000 0.00000 0.00000
|
||
|
35 8PX -0.31687 0.00000 -1.35594 0.00000 0.00000
|
||
|
36 8PY 0.00000 0.00000 0.00000 -1.35594 0.00000
|
||
|
37 8PZ 0.00000 -4.15013 0.00000 0.00000 0.00000
|
||
|
38 9PX -0.17695 0.00000 0.06269 0.00000 0.00000
|
||
|
39 9PY 0.00000 0.00000 0.00000 0.06269 0.00000
|
||
|
40 9PZ 0.00000 -0.01708 0.00000 0.00000 0.00000
|
||
|
41 10D 0 0.00000 -0.53655 0.00000 0.00000 0.00000
|
||
|
42 10D+1 -1.10966 0.00000 -0.39236 0.00000 0.00000
|
||
|
43 10D-1 0.00000 0.00000 0.00000 -0.39236 0.00000
|
||
|
44 10D+2 0.00000 0.00000 0.00000 -0.01011 0.00000
|
||
|
45 10D-2 -0.21891 0.00000 -0.01011 0.00000 0.00000
|
||
|
46 11D 0 0.00000 1.76142 0.00000 0.00000 0.00000
|
||
|
47 11D+1 1.08787 0.00000 0.97974 0.00000 0.00000
|
||
|
48 11D-1 0.00000 0.00000 0.00000 0.97974 0.00000
|
||
|
49 11D+2 0.00000 0.00000 0.00000 0.20056 0.00000
|
||
|
50 11D-2 0.10226 0.00000 0.20056 0.00000 0.00000
|
||
|
51 3 H 1S 0.00000 -0.19746 0.00000 -0.02262 0.00000
|
||
|
52 2S 0.00000 -4.58276 0.00000 2.72664 0.00000
|
||
|
53 3S 0.00000 -0.53148 0.00000 0.62881 0.00000
|
||
|
54 4PX -0.14982 0.00000 0.24028 0.00000 0.66747
|
||
|
55 4PY 0.00000 0.03377 0.00000 -0.13725 0.00000
|
||
|
56 4PZ 0.00000 -0.22344 0.00000 -0.41694 0.00000
|
||
|
57 5PX -0.52402 0.00000 1.43822 0.00000 -0.57228
|
||
|
58 5PY 0.00000 1.21697 0.00000 -1.40049 0.00000
|
||
|
59 5PZ 0.00000 -0.38925 0.00000 -0.76054 0.00000
|
||
|
60 4 H 1S 0.35242 -0.19746 -0.01959 0.01131 0.00000
|
||
|
61 2S 5.46932 -4.58276 2.36134 -1.36332 0.00000
|
||
|
62 3S 0.34017 -0.53148 0.54456 -0.31440 0.00000
|
||
|
63 4PX -0.08259 0.02925 -0.04287 0.16348 -0.33373
|
||
|
64 4PY -0.03882 -0.01689 0.16348 0.14589 -0.57804
|
||
|
65 4PZ -0.08464 -0.22344 -0.36108 0.20847 0.00000
|
||
|
66 5PX -1.36896 1.05393 -0.69081 1.22919 0.28614
|
||
|
67 5PY 0.48782 -0.60848 1.22919 0.72854 0.49561
|
||
|
68 5PZ 1.01785 -0.38925 -0.65864 0.38027 0.00000
|
||
|
69 5 H 1S -0.35242 -0.19746 0.01959 0.01131 0.00000
|
||
|
70 2S -5.46932 -4.58276 -2.36134 -1.36332 0.00000
|
||
|
71 3S -0.34017 -0.53148 -0.54456 -0.31440 0.00000
|
||
|
72 4PX -0.08259 -0.02925 -0.04287 -0.16348 -0.33373
|
||
|
73 4PY 0.03882 -0.01689 -0.16348 0.14589 0.57804
|
||
|
74 4PZ 0.08464 -0.22344 0.36108 0.20847 0.00000
|
||
|
75 5PX -1.36896 -1.05393 -0.69081 -1.22919 0.28614
|
||
|
76 5PY -0.48782 -0.60848 -1.22919 0.72854 -0.49561
|
||
|
77 5PZ -1.01785 -0.38925 0.65864 0.38027 0.00000
|
||
|
66 67 68 69 70
|
||
|
(A1)--V (E)--V (E)--V (E)--V (E)--V
|
||
|
Eigenvalues -- 2.04212 2.04459 2.04459 2.19794 2.19794
|
||
|
1 1 C 1S -0.25452 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S -2.74389 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 17.29203 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 5.49061 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5PX 0.00000 0.07520 0.00000 0.00000 0.65282
|
||
|
6 5PY 0.00000 0.00000 0.07520 0.65282 0.00000
|
||
|
7 5PZ 0.05333 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 -4.03391 0.00000 0.00000 -5.91999
|
||
|
9 6PY 0.00000 0.00000 -4.03391 -5.91999 0.00000
|
||
|
10 6PZ -1.37135 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 -0.06225 0.00000 0.00000 -0.65032
|
||
|
12 7PY 0.00000 0.00000 -0.06225 -0.65032 0.00000
|
||
|
13 7PZ 0.07104 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 -0.28006 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 -0.33463 0.00000 0.00000 0.62174
|
||
|
16 8D-1 0.00000 0.00000 -0.33463 0.62174 0.00000
|
||
|
17 8D+2 0.00000 0.00000 -0.04288 0.51340 0.00000
|
||
|
18 8D-2 0.00000 -0.04288 0.00000 0.00000 0.51340
|
||
|
19 9D 0 -0.13642 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.52114 0.00000 0.00000 0.15079
|
||
|
21 9D-1 0.00000 0.00000 0.52114 0.15079 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.77908 0.84929 0.00000
|
||
|
23 9D-2 0.00000 0.77908 0.00000 0.00000 0.84929
|
||
|
24 2 Cl 1S 0.03203 0.00000 0.00000 0.00000 0.00000
|
||
|
25 2S 0.17959 0.00000 0.00000 0.00000 0.00000
|
||
|
26 3S 0.66191 0.00000 0.00000 0.00000 0.00000
|
||
|
27 4S -1.44242 0.00000 0.00000 0.00000 0.00000
|
||
|
28 5S -1.60877 0.00000 0.00000 0.00000 0.00000
|
||
|
29 6PX 0.00000 -0.01627 0.00000 0.00000 0.00685
|
||
|
30 6PY 0.00000 0.00000 -0.01627 0.00685 0.00000
|
||
|
31 6PZ 0.03762 0.00000 0.00000 0.00000 0.00000
|
||
|
32 7PX 0.00000 0.04024 0.00000 0.00000 -0.02330
|
||
|
33 7PY 0.00000 0.00000 0.04024 -0.02330 0.00000
|
||
|
34 7PZ -0.20837 0.00000 0.00000 0.00000 0.00000
|
||
|
35 8PX 0.00000 0.14171 0.00000 0.00000 0.24266
|
||
|
36 8PY 0.00000 0.00000 0.14171 0.24266 0.00000
|
||
|
37 8PZ 1.48913 0.00000 0.00000 0.00000 0.00000
|
||
|
38 9PX 0.00000 0.01868 0.00000 0.00000 0.01849
|
||
|
39 9PY 0.00000 0.00000 0.01868 0.01849 0.00000
|
||
|
40 9PZ 0.28473 0.00000 0.00000 0.00000 0.00000
|
||
|
41 10D 0 0.18343 0.00000 0.00000 0.00000 0.00000
|
||
|
42 10D+1 0.00000 -0.24958 0.00000 0.00000 0.10807
|
||
|
43 10D-1 0.00000 0.00000 -0.24958 0.10807 0.00000
|
||
|
44 10D+2 0.00000 0.00000 -0.05181 -0.04265 0.00000
|
||
|
45 10D-2 0.00000 -0.05181 0.00000 0.00000 -0.04265
|
||
|
46 11D 0 -0.81999 0.00000 0.00000 0.00000 0.00000
|
||
|
47 11D+1 0.00000 -0.07217 0.00000 0.00000 -0.22620
|
||
|
48 11D-1 0.00000 0.00000 -0.07217 -0.22620 0.00000
|
||
|
49 11D+2 0.00000 0.00000 0.03683 0.01892 0.00000
|
||
|
50 11D-2 0.00000 0.03683 0.00000 0.00000 0.01892
|
||
|
51 3 H 1S -0.80358 0.00000 0.56536 1.04893 0.00000
|
||
|
52 2S -5.18816 0.00000 5.75848 7.46648 0.00000
|
||
|
53 3S -0.56713 0.00000 -0.19463 0.63583 0.00000
|
||
|
54 4PX 0.00000 0.62689 0.00000 0.00000 0.00663
|
||
|
55 4PY 0.10758 0.00000 0.32723 0.47852 0.00000
|
||
|
56 4PZ 0.21062 0.00000 0.67051 -0.34467 0.00000
|
||
|
57 5PX 0.00000 -0.37028 0.00000 0.00000 0.08229
|
||
|
58 5PY 1.69247 0.00000 -1.91690 -2.49638 0.00000
|
||
|
59 5PZ -0.58933 0.00000 0.12995 1.14036 0.00000
|
||
|
60 4 H 1S -0.80358 0.48962 -0.28268 -0.52446 0.90840
|
||
|
61 2S -5.18816 4.98699 -2.87924 -3.73324 6.46616
|
||
|
62 3S -0.56713 -0.16856 0.09732 -0.31791 0.55064
|
||
|
63 4PX 0.09317 0.40214 0.12976 -0.20433 0.36055
|
||
|
64 4PY -0.05379 0.12976 0.55197 0.12460 -0.20433
|
||
|
65 4PZ 0.21062 0.58068 -0.33526 0.17233 -0.29849
|
||
|
66 5PX 1.46572 -1.53024 0.66971 1.11660 -1.85171
|
||
|
67 5PY -0.84624 0.66971 -0.75693 -0.56238 1.11660
|
||
|
68 5PZ -0.58933 0.11254 -0.06498 -0.57018 0.98758
|
||
|
69 5 H 1S -0.80358 -0.48962 -0.28268 -0.52446 -0.90840
|
||
|
70 2S -5.18816 -4.98699 -2.87924 -3.73324 -6.46616
|
||
|
71 3S -0.56713 0.16856 0.09732 -0.31791 -0.55064
|
||
|
72 4PX -0.09317 0.40214 -0.12976 0.20433 0.36055
|
||
|
73 4PY -0.05379 -0.12976 0.55197 0.12460 0.20433
|
||
|
74 4PZ 0.21062 -0.58068 -0.33526 0.17233 0.29849
|
||
|
75 5PX -1.46572 -1.53024 -0.66971 -1.11660 -1.85171
|
||
|
76 5PY -0.84624 -0.66971 -0.75693 -0.56238 -1.11660
|
||
|
77 5PZ -0.58933 -0.11254 -0.06498 -0.57018 -0.98758
|
||
|
71 72 73 74 75
|
||
|
(A1)--V (A1)--V (E)--V (E)--V (A1)--V
|
||
|
Eigenvalues -- 2.23221 2.40117 2.50005 2.50005 2.81793
|
||
|
1 1 C 1S 0.09587 0.12644 0.00000 0.00000 -0.05446
|
||
|
2 2S 0.55760 1.05155 0.00000 0.00000 1.20479
|
||
|
3 3S -3.52780 -4.30145 0.00000 0.00000 2.81013
|
||
|
4 4S -1.28923 -1.21908 0.00000 0.00000 2.31735
|
||
|
5 5PX 0.00000 0.00000 0.00000 -0.26846 0.00000
|
||
|
6 5PY 0.00000 0.00000 -0.26846 0.00000 0.00000
|
||
|
7 5PZ 0.26778 -0.03316 0.00000 0.00000 -0.54736
|
||
|
8 6PX 0.00000 0.00000 0.00000 -1.36430 0.00000
|
||
|
9 6PY 0.00000 0.00000 -1.36430 0.00000 0.00000
|
||
|
10 6PZ -4.51204 -8.19528 0.00000 0.00000 -1.16456
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.11497 0.00000
|
||
|
12 7PY 0.00000 0.00000 0.11497 0.00000 0.00000
|
||
|
13 7PZ -0.50297 -0.79776 0.00000 0.00000 0.02515
|
||
|
14 8D 0 -1.25828 0.02780 0.00000 0.00000 -0.85081
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.75020 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.75020 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 -0.70712 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 -0.70712 0.00000
|
||
|
19 9D 0 -0.46726 -2.53975 0.00000 0.00000 0.18010
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.39681 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.39681 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 -0.02468 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 -0.02468 0.00000
|
||
|
24 2 Cl 1S -0.05274 -0.11544 0.00000 0.00000 0.00293
|
||
|
25 2S -0.47314 -0.81893 0.00000 0.00000 -0.03151
|
||
|
26 3S -1.33660 -2.63301 0.00000 0.00000 -0.00122
|
||
|
27 4S 4.60925 8.92409 0.00000 0.00000 0.28383
|
||
|
28 5S 1.41509 3.80576 0.00000 0.00000 -0.97714
|
||
|
29 6PX 0.00000 0.00000 0.00000 0.00428 0.00000
|
||
|
30 6PY 0.00000 0.00000 0.00428 0.00000 0.00000
|
||
|
31 6PZ 0.09292 0.00481 0.00000 0.00000 0.04488
|
||
|
32 7PX 0.00000 0.00000 0.00000 0.01678 0.00000
|
||
|
33 7PY 0.00000 0.00000 0.01678 0.00000 0.00000
|
||
|
34 7PZ -0.29815 0.14073 0.00000 0.00000 -0.21070
|
||
|
35 8PX 0.00000 0.00000 0.00000 -0.29480 0.00000
|
||
|
36 8PY 0.00000 0.00000 -0.29480 0.00000 0.00000
|
||
|
37 8PZ -3.00631 -6.42085 0.00000 0.00000 0.12208
|
||
|
38 9PX 0.00000 0.00000 0.00000 -0.03954 0.00000
|
||
|
39 9PY 0.00000 0.00000 -0.03954 0.00000 0.00000
|
||
|
40 9PZ 0.02094 -0.52956 0.00000 0.00000 0.26418
|
||
|
41 10D 0 0.58959 0.10876 0.00000 0.00000 0.18567
|
||
|
42 10D+1 0.00000 0.00000 0.00000 0.12372 0.00000
|
||
|
43 10D-1 0.00000 0.00000 0.12372 0.00000 0.00000
|
||
|
44 10D+2 0.00000 0.00000 -0.01400 0.00000 0.00000
|
||
|
45 10D-2 0.00000 0.00000 0.00000 -0.01400 0.00000
|
||
|
46 11D 0 0.74058 1.91382 0.00000 0.00000 -0.09767
|
||
|
47 11D+1 0.00000 0.00000 0.00000 0.16210 0.00000
|
||
|
48 11D-1 0.00000 0.00000 0.16210 0.00000 0.00000
|
||
|
49 11D+2 0.00000 0.00000 0.12946 0.00000 0.00000
|
||
|
50 11D-2 0.00000 0.00000 0.00000 0.12946 0.00000
|
||
|
51 3 H 1S -0.14474 -0.04243 0.14219 0.00000 -0.82532
|
||
|
52 2S 0.02260 -1.79682 2.21542 0.00000 -1.20983
|
||
|
53 3S 0.04023 -0.08006 -0.22121 0.00000 -0.18352
|
||
|
54 4PX 0.00000 0.00000 0.00000 0.93811 0.00000
|
||
|
55 4PY -0.27003 0.18118 -0.38321 0.00000 0.92431
|
||
|
56 4PZ -0.16217 0.67911 -0.54719 0.00000 -0.36284
|
||
|
57 5PX 0.00000 0.00000 0.00000 -0.10901 0.00000
|
||
|
58 5PY 0.26307 0.29852 -0.71158 0.00000 0.13791
|
||
|
59 5PZ 0.54549 -0.07740 0.29317 0.00000 0.25325
|
||
|
60 4 H 1S -0.14474 -0.04243 -0.07110 0.12314 -0.82532
|
||
|
61 2S 0.02260 -1.79682 -1.10771 1.91861 -1.20983
|
||
|
62 3S 0.04023 -0.08006 0.11060 -0.19157 -0.18352
|
||
|
63 4PX -0.23385 0.15690 0.57215 -0.05288 0.80047
|
||
|
64 4PY 0.13502 -0.09059 0.60778 0.57215 -0.46215
|
||
|
65 4PZ -0.16217 0.67911 0.27359 -0.47388 -0.36284
|
||
|
66 5PX 0.22782 0.25853 0.26092 -0.56094 0.11943
|
||
|
67 5PY -0.13153 -0.14926 -0.25965 0.26092 -0.06896
|
||
|
68 5PZ 0.54549 -0.07740 -0.14659 0.25389 0.25325
|
||
|
69 5 H 1S -0.14474 -0.04243 -0.07110 -0.12314 -0.82532
|
||
|
70 2S 0.02260 -1.79682 -1.10771 -1.91861 -1.20983
|
||
|
71 3S 0.04023 -0.08006 0.11060 0.19157 -0.18352
|
||
|
72 4PX 0.23385 -0.15690 -0.57215 -0.05288 -0.80047
|
||
|
73 4PY 0.13502 -0.09059 0.60778 -0.57215 -0.46215
|
||
|
74 4PZ -0.16217 0.67911 0.27359 0.47388 -0.36284
|
||
|
75 5PX -0.22782 -0.25853 -0.26092 -0.56094 -0.11943
|
||
|
76 5PY -0.13153 -0.14926 -0.25965 -0.26092 -0.06896
|
||
|
77 5PZ 0.54549 -0.07740 -0.14659 -0.25389 0.25325
|
||
|
76 77
|
||
|
(E)--V (E)--V
|
||
|
Eigenvalues -- 2.89436 2.89436
|
||
|
1 1 C 1S 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000
|
||
|
5 5PX 1.20772 0.00000
|
||
|
6 5PY 0.00000 1.20772
|
||
|
7 5PZ 0.00000 0.00000
|
||
|
8 6PX 3.23421 0.00000
|
||
|
9 6PY 0.00000 3.23421
|
||
|
10 6PZ 0.00000 0.00000
|
||
|
11 7PX 0.65264 0.00000
|
||
|
12 7PY 0.00000 0.65264
|
||
|
13 7PZ 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000
|
||
|
15 8D+1 -0.79629 0.00000
|
||
|
16 8D-1 0.00000 -0.79629
|
||
|
17 8D+2 0.00000 -1.46198
|
||
|
18 8D-2 -1.46198 0.00000
|
||
|
19 9D 0 0.00000 0.00000
|
||
|
20 9D+1 0.10250 0.00000
|
||
|
21 9D-1 0.00000 0.10250
|
||
|
22 9D+2 0.00000 0.24036
|
||
|
23 9D-2 0.24036 0.00000
|
||
|
24 2 Cl 1S 0.00000 0.00000
|
||
|
25 2S 0.00000 0.00000
|
||
|
26 3S 0.00000 0.00000
|
||
|
27 4S 0.00000 0.00000
|
||
|
28 5S 0.00000 0.00000
|
||
|
29 6PX -0.00318 0.00000
|
||
|
30 6PY 0.00000 -0.00318
|
||
|
31 6PZ 0.00000 0.00000
|
||
|
32 7PX 0.02234 0.00000
|
||
|
33 7PY 0.00000 0.02234
|
||
|
34 7PZ 0.00000 0.00000
|
||
|
35 8PX -0.36799 0.00000
|
||
|
36 8PY 0.00000 -0.36799
|
||
|
37 8PZ 0.00000 0.00000
|
||
|
38 9PX -0.16013 0.00000
|
||
|
39 9PY 0.00000 -0.16013
|
||
|
40 9PZ 0.00000 0.00000
|
||
|
41 10D 0 0.00000 0.00000
|
||
|
42 10D+1 -0.03391 0.00000
|
||
|
43 10D-1 0.00000 -0.03391
|
||
|
44 10D+2 0.00000 0.07605
|
||
|
45 10D-2 0.07605 0.00000
|
||
|
46 11D 0 0.00000 0.00000
|
||
|
47 11D+1 0.25558 0.00000
|
||
|
48 11D-1 0.00000 0.25558
|
||
|
49 11D+2 0.00000 -0.09801
|
||
|
50 11D-2 -0.09801 0.00000
|
||
|
51 3 H 1S 0.00000 -1.81238
|
||
|
52 2S 0.00000 -2.32227
|
||
|
53 3S 0.00000 -0.38186
|
||
|
54 4PX 0.16684 0.00000
|
||
|
55 4PY 0.00000 1.26962
|
||
|
56 4PZ 0.00000 -0.46539
|
||
|
57 5PX -0.69444 0.00000
|
||
|
58 5PY 0.00000 0.33846
|
||
|
59 5PZ 0.00000 -0.32096
|
||
|
60 4 H 1S -1.56957 0.90619
|
||
|
61 2S -2.01114 1.16113
|
||
|
62 3S -0.33070 0.19093
|
||
|
63 4PX 0.99393 -0.47752
|
||
|
64 4PY -0.47752 0.44254
|
||
|
65 4PZ -0.40304 0.23269
|
||
|
66 5PX 0.08024 -0.44726
|
||
|
67 5PY -0.44726 -0.43621
|
||
|
68 5PZ -0.27796 0.16048
|
||
|
69 5 H 1S 1.56957 0.90619
|
||
|
70 2S 2.01114 1.16113
|
||
|
71 3S 0.33070 0.19093
|
||
|
72 4PX 0.99393 0.47752
|
||
|
73 4PY 0.47752 0.44254
|
||
|
74 4PZ 0.40304 0.23269
|
||
|
75 5PX 0.08024 0.44726
|
||
|
76 5PY 0.44726 -0.43621
|
||
|
77 5PZ 0.27796 0.16048
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 1.03019
|
||
|
2 2S -0.05123 0.14699
|
||
|
3 3S -0.07090 0.08385 0.06374
|
||
|
4 4S -0.01510 0.01003 0.00716 0.00145
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.20133
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00710 -0.01768 0.03139 0.00344 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.06962
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ -0.00781 0.01066 0.03409 0.00214 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00371
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ -0.00340 0.00535 0.00559 0.00051 0.00000
|
||
|
14 8D 0 -0.00143 0.00143 0.00581 0.00085 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00490
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01116
|
||
|
19 9D 0 -0.00161 0.00310 0.00293 -0.00015 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00270
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00984
|
||
|
24 2 Cl 1S -0.00014 0.00005 -0.00148 0.00349 0.00000
|
||
|
25 2S 0.00071 -0.00153 0.00636 -0.01446 0.00000
|
||
|
26 3S 0.00029 -0.00425 -0.00612 0.01015 0.00000
|
||
|
27 4S 0.00983 -0.01602 -0.02528 0.01110 0.00000
|
||
|
28 5S 0.01200 -0.01585 -0.01731 -0.00105 0.00000
|
||
|
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00427
|
||
|
30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 6PZ -0.01114 0.02094 0.03681 0.00370 0.00000
|
||
|
32 7PX 0.00000 0.00000 0.00000 0.00000 -0.01237
|
||
|
33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 7PZ 0.02476 -0.04606 -0.08662 -0.00654 0.00000
|
||
|
35 8PX 0.00000 0.00000 0.00000 0.00000 -0.02268
|
||
|
36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 8PZ 0.00771 -0.01811 -0.04346 -0.00376 0.00000
|
||
|
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00779
|
||
|
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 9PZ -0.00217 0.00313 0.00181 0.00031 0.00000
|
||
|
41 10D 0 -0.00528 0.01021 0.01218 0.00128 0.00000
|
||
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.01004
|
||
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00039
|
||
|
46 11D 0 -0.00134 0.00398 0.00372 0.00057 0.00000
|
||
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00181
|
||
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 -0.00217
|
||
|
51 3 H 1S -0.03664 0.07739 0.03297 0.00410 0.00000
|
||
|
52 2S 0.00193 0.01390 0.00149 -0.00035 0.00000
|
||
|
53 3S 0.00061 0.00061 0.00045 -0.00003 0.00000
|
||
|
54 4PX 0.00000 0.00000 0.00000 0.00000 0.00598
|
||
|
55 4PY 0.00494 -0.00994 -0.00475 -0.00059 0.00000
|
||
|
56 4PZ -0.00140 0.00262 0.00223 0.00028 0.00000
|
||
|
57 5PX 0.00000 0.00000 0.00000 0.00000 -0.00492
|
||
|
58 5PY -0.00055 -0.00382 -0.00092 -0.00001 0.00000
|
||
|
59 5PZ 0.00288 -0.00271 -0.00422 -0.00054 0.00000
|
||
|
60 4 H 1S -0.03664 0.07739 0.03297 0.00410 0.14544
|
||
|
61 2S 0.00193 0.01390 0.00149 -0.00035 0.08565
|
||
|
62 3S 0.00061 0.00061 0.00045 -0.00003 0.01124
|
||
|
63 4PX 0.00428 -0.00861 -0.00411 -0.00051 -0.00520
|
||
|
64 4PY -0.00247 0.00497 0.00237 0.00030 0.00645
|
||
|
65 4PZ -0.00140 0.00262 0.00223 0.00028 0.00380
|
||
|
66 5PX -0.00047 -0.00330 -0.00080 -0.00001 -0.01189
|
||
|
67 5PY 0.00027 0.00191 0.00046 0.00000 0.00402
|
||
|
68 5PZ 0.00288 -0.00271 -0.00422 -0.00054 0.00176
|
||
|
69 5 H 1S -0.03664 0.07739 0.03297 0.00410 -0.14544
|
||
|
70 2S 0.00193 0.01390 0.00149 -0.00035 -0.08565
|
||
|
71 3S 0.00061 0.00061 0.00045 -0.00003 -0.01124
|
||
|
72 4PX -0.00428 0.00861 0.00411 0.00051 -0.00520
|
||
|
73 4PY -0.00247 0.00497 0.00237 0.00030 -0.00645
|
||
|
74 4PZ -0.00140 0.00262 0.00223 0.00028 -0.00380
|
||
|
75 5PX 0.00047 0.00330 0.00080 0.00001 -0.01189
|
||
|
76 5PY 0.00027 0.00191 0.00046 0.00000 -0.00402
|
||
|
77 5PZ 0.00288 -0.00271 -0.00422 -0.00054 -0.00176
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.20133
|
||
|
7 5PZ 0.00000 0.12988
|
||
|
8 6PX 0.00000 0.00000 0.02513
|
||
|
9 6PY 0.06962 0.00000 0.00000 0.02513
|
||
|
10 6PZ 0.00000 0.07861 0.00000 0.00000 0.05594
|
||
|
11 7PX 0.00000 0.00000 -0.00116 0.00000 0.00000
|
||
|
12 7PY -0.00371 0.00000 0.00000 -0.00116 0.00000
|
||
|
13 7PZ 0.00000 0.00645 0.00000 0.00000 0.00528
|
||
|
14 8D 0 0.00000 0.01570 0.00000 0.00000 0.00949
|
||
|
15 8D+1 0.00000 0.00000 -0.00093 0.00000 0.00000
|
||
|
16 8D-1 -0.00490 0.00000 0.00000 -0.00093 0.00000
|
||
|
17 8D+2 -0.01116 0.00000 0.00000 -0.00377 0.00000
|
||
|
18 8D-2 0.00000 0.00000 -0.00377 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00153 0.00000 0.00000 0.00287
|
||
|
20 9D+1 0.00000 0.00000 0.00116 0.00000 0.00000
|
||
|
21 9D-1 0.00270 0.00000 0.00000 0.00116 0.00000
|
||
|
22 9D+2 0.00984 0.00000 0.00000 0.00307 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00307 0.00000 0.00000
|
||
|
24 2 Cl 1S 0.00000 0.00465 0.00000 0.00000 -0.00756
|
||
|
25 2S 0.00000 -0.01606 0.00000 0.00000 0.03422
|
||
|
26 3S 0.00000 0.02733 0.00000 0.00000 -0.01572
|
||
|
27 4S 0.00000 0.00106 0.00000 0.00000 -0.04331
|
||
|
28 5S 0.00000 -0.01923 0.00000 0.00000 -0.01738
|
||
|
29 6PX 0.00000 0.00000 -0.00574 0.00000 0.00000
|
||
|
30 6PY 0.00427 0.00000 0.00000 -0.00574 0.00000
|
||
|
31 6PZ 0.00000 0.07030 0.00000 0.00000 0.04941
|
||
|
32 7PX 0.00000 0.00000 0.01670 0.00000 0.00000
|
||
|
33 7PY -0.01237 0.00000 0.00000 0.01670 0.00000
|
||
|
34 7PZ 0.00000 -0.16712 0.00000 0.00000 -0.12155
|
||
|
35 8PX 0.00000 0.00000 0.00777 0.00000 0.00000
|
||
|
36 8PY -0.02268 0.00000 0.00000 0.00777 0.00000
|
||
|
37 8PZ 0.00000 -0.09513 0.00000 0.00000 -0.06576
|
||
|
38 9PX 0.00000 0.00000 -0.00133 0.00000 0.00000
|
||
|
39 9PY -0.00779 0.00000 0.00000 -0.00133 0.00000
|
||
|
40 9PZ 0.00000 -0.00014 0.00000 0.00000 0.00012
|
||
|
41 10D 0 0.00000 0.01765 0.00000 0.00000 0.01297
|
||
|
42 10D+1 0.00000 0.00000 -0.00378 0.00000 0.00000
|
||
|
43 10D-1 -0.01004 0.00000 0.00000 -0.00378 0.00000
|
||
|
44 10D+2 -0.00039 0.00000 0.00000 -0.00010 0.00000
|
||
|
45 10D-2 0.00000 0.00000 -0.00010 0.00000 0.00000
|
||
|
46 11D 0 0.00000 0.00437 0.00000 0.00000 0.00292
|
||
|
47 11D+1 0.00000 0.00000 -0.00087 0.00000 0.00000
|
||
|
48 11D-1 -0.00181 0.00000 0.00000 -0.00087 0.00000
|
||
|
49 11D+2 -0.00217 0.00000 0.00000 -0.00073 0.00000
|
||
|
50 11D-2 0.00000 0.00000 -0.00073 0.00000 0.00000
|
||
|
51 3 H 1S 0.16794 -0.04490 0.00000 0.05694 -0.01662
|
||
|
52 2S 0.09890 -0.02237 0.00000 0.03025 -0.01039
|
||
|
53 3S 0.01298 0.00010 0.00000 0.00410 0.00038
|
||
|
54 4PX 0.00000 0.00000 0.00207 0.00000 0.00000
|
||
|
55 4PY -0.00893 0.00419 0.00000 -0.00312 0.00117
|
||
|
56 4PZ 0.00439 0.00195 0.00000 0.00147 0.00156
|
||
|
57 5PX 0.00000 0.00000 -0.00157 0.00000 0.00000
|
||
|
58 5PY -0.01421 0.00440 0.00000 -0.00413 0.00190
|
||
|
59 5PZ 0.00204 -0.00780 0.00000 0.00040 -0.00517
|
||
|
60 4 H 1S -0.08397 -0.04490 0.04931 -0.02847 -0.01662
|
||
|
61 2S -0.04945 -0.02237 0.02620 -0.01513 -0.01039
|
||
|
62 3S -0.00649 0.00010 0.00355 -0.00205 0.00038
|
||
|
63 4PX 0.00645 0.00363 -0.00182 0.00225 0.00102
|
||
|
64 4PY 0.00225 -0.00210 0.00225 0.00077 -0.00059
|
||
|
65 4PZ -0.00220 0.00195 0.00127 -0.00073 0.00156
|
||
|
66 5PX 0.00402 0.00381 -0.00349 0.00111 0.00165
|
||
|
67 5PY -0.00724 -0.00220 0.00111 -0.00221 -0.00095
|
||
|
68 5PZ -0.00102 -0.00780 0.00034 -0.00020 -0.00517
|
||
|
69 5 H 1S -0.08397 -0.04490 -0.04931 -0.02847 -0.01662
|
||
|
70 2S -0.04945 -0.02237 -0.02620 -0.01513 -0.01039
|
||
|
71 3S -0.00649 0.00010 -0.00355 -0.00205 0.00038
|
||
|
72 4PX -0.00645 -0.00363 -0.00182 -0.00225 -0.00102
|
||
|
73 4PY 0.00225 -0.00210 -0.00225 0.00077 -0.00059
|
||
|
74 4PZ -0.00220 0.00195 -0.00127 -0.00073 0.00156
|
||
|
75 5PX -0.00402 -0.00381 -0.00349 -0.00111 -0.00165
|
||
|
76 5PY -0.00724 -0.00220 -0.00111 -0.00221 -0.00095
|
||
|
77 5PZ -0.00102 -0.00780 -0.00034 -0.00020 -0.00517
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00008
|
||
|
12 7PY 0.00000 0.00008
|
||
|
13 7PZ 0.00000 0.00000 0.00063
|
||
|
14 8D 0 0.00000 0.00000 0.00089 0.00205
|
||
|
15 8D+1 0.00018 0.00000 0.00000 0.00000 0.00067
|
||
|
16 8D-1 0.00000 0.00018 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00022 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00022 0.00000 0.00000 0.00000 0.00034
|
||
|
19 9D 0 0.00000 0.00000 0.00034 0.00012 0.00000
|
||
|
20 9D+1 -0.00002 0.00000 0.00000 0.00000 0.00010
|
||
|
21 9D-1 0.00000 -0.00002 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 -0.00022 0.00000 0.00000 0.00000
|
||
|
23 9D-2 -0.00022 0.00000 0.00000 0.00000 -0.00048
|
||
|
24 2 Cl 1S 0.00000 0.00000 -0.00041 0.00124 0.00000
|
||
|
25 2S 0.00000 0.00000 0.00187 -0.00438 0.00000
|
||
|
26 3S 0.00000 0.00000 -0.00169 0.00719 0.00000
|
||
|
27 4S 0.00000 0.00000 -0.00443 0.00450 0.00000
|
||
|
28 5S 0.00000 0.00000 -0.00204 -0.00244 0.00000
|
||
|
29 6PX -0.00070 0.00000 0.00000 0.00000 -0.00624
|
||
|
30 6PY 0.00000 -0.00070 0.00000 0.00000 0.00000
|
||
|
31 6PZ 0.00000 0.00000 0.00517 0.00848 0.00000
|
||
|
32 7PX 0.00265 0.00000 0.00000 0.00000 0.01551
|
||
|
33 7PY 0.00000 0.00265 0.00000 0.00000 0.00000
|
||
|
34 7PZ 0.00000 0.00000 -0.01222 -0.02073 0.00000
|
||
|
35 8PX 0.00222 0.00000 0.00000 0.00000 0.01187
|
||
|
36 8PY 0.00000 0.00222 0.00000 0.00000 0.00000
|
||
|
37 8PZ 0.00000 0.00000 -0.00642 -0.01180 0.00000
|
||
|
38 9PX 0.00030 0.00000 0.00000 0.00000 0.00118
|
||
|
39 9PY 0.00000 0.00030 0.00000 0.00000 0.00000
|
||
|
40 9PZ 0.00000 0.00000 0.00011 0.00009 0.00000
|
||
|
41 10D 0 0.00000 0.00000 0.00146 0.00240 0.00000
|
||
|
42 10D+1 0.00015 0.00000 0.00000 0.00000 0.00002
|
||
|
43 10D-1 0.00000 0.00015 0.00000 0.00000 0.00000
|
||
|
44 10D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
45 10D-2 0.00001 0.00000 0.00000 0.00000 0.00003
|
||
|
46 11D 0 0.00000 0.00000 0.00038 0.00067 0.00000
|
||
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00014
|
||
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 11D+2 0.00000 0.00004 0.00000 0.00000 0.00000
|
||
|
50 11D-2 0.00004 0.00000 0.00000 0.00000 0.00007
|
||
|
51 3 H 1S 0.00000 -0.00323 0.00085 -0.00365 0.00000
|
||
|
52 2S 0.00000 -0.00228 -0.00052 -0.00260 0.00000
|
||
|
53 3S 0.00000 -0.00028 0.00005 0.00000 0.00000
|
||
|
54 4PX -0.00011 0.00000 0.00000 0.00000 -0.00014
|
||
|
55 4PY 0.00000 0.00016 -0.00019 0.00027 0.00000
|
||
|
56 4PZ 0.00000 -0.00009 0.00022 0.00031 0.00000
|
||
|
57 5PX 0.00011 0.00000 0.00000 0.00000 0.00022
|
||
|
58 5PY 0.00000 0.00035 0.00006 0.00048 0.00000
|
||
|
59 5PZ 0.00000 -0.00007 -0.00054 -0.00105 0.00000
|
||
|
60 4 H 1S -0.00279 0.00161 0.00085 -0.00365 -0.00425
|
||
|
61 2S -0.00197 0.00114 -0.00052 -0.00260 -0.00456
|
||
|
62 3S -0.00025 0.00014 0.00005 0.00000 -0.00052
|
||
|
63 4PX 0.00009 -0.00012 -0.00017 0.00023 0.00011
|
||
|
64 4PY -0.00012 -0.00004 0.00010 -0.00014 -0.00015
|
||
|
65 4PZ -0.00008 0.00004 0.00022 0.00031 -0.00012
|
||
|
66 5PX 0.00029 -0.00011 0.00005 0.00042 0.00074
|
||
|
67 5PY -0.00011 0.00017 -0.00003 -0.00024 -0.00030
|
||
|
68 5PZ -0.00006 0.00004 -0.00054 -0.00105 -0.00024
|
||
|
69 5 H 1S 0.00279 0.00161 0.00085 -0.00365 0.00425
|
||
|
70 2S 0.00197 0.00114 -0.00052 -0.00260 0.00456
|
||
|
71 3S 0.00025 0.00014 0.00005 0.00000 0.00052
|
||
|
72 4PX 0.00009 0.00012 0.00017 -0.00023 0.00011
|
||
|
73 4PY 0.00012 -0.00004 0.00010 -0.00014 0.00015
|
||
|
74 4PZ 0.00008 0.00004 0.00022 0.00031 0.00012
|
||
|
75 5PX 0.00029 0.00011 -0.00005 -0.00042 0.00074
|
||
|
76 5PY 0.00011 0.00017 -0.00003 -0.00024 0.00030
|
||
|
77 5PZ 0.00006 0.00004 -0.00054 -0.00105 0.00024
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00067
|
||
|
17 8D+2 0.00034 0.00063
|
||
|
18 8D-2 0.00000 0.00000 0.00063
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00051
|
||
|
20 9D+1 0.00000 0.00000 -0.00013 0.00000 0.00009
|
||
|
21 9D-1 0.00010 -0.00013 0.00000 0.00000 0.00000
|
||
|
22 9D+2 -0.00048 -0.00058 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 -0.00058 0.00000 0.00006
|
||
|
24 2 Cl 1S 0.00000 0.00000 0.00000 -0.00305 0.00000
|
||
|
25 2S 0.00000 0.00000 0.00000 0.01306 0.00000
|
||
|
26 3S 0.00000 0.00000 0.00000 -0.00856 0.00000
|
||
|
27 4S 0.00000 0.00000 0.00000 -0.01191 0.00000
|
||
|
28 5S 0.00000 0.00000 0.00000 -0.00148 0.00000
|
||
|
29 6PX 0.00000 0.00000 -0.00102 0.00000 -0.00261
|
||
|
30 6PY -0.00624 -0.00102 0.00000 0.00000 0.00000
|
||
|
31 6PZ 0.00000 0.00000 0.00000 0.00229 0.00000
|
||
|
32 7PX 0.00000 0.00000 0.00255 0.00000 0.00445
|
||
|
33 7PY 0.01551 0.00255 0.00000 0.00000 0.00000
|
||
|
34 7PZ 0.00000 0.00000 0.00000 -0.00637 0.00000
|
||
|
35 8PX 0.00000 0.00000 0.00265 0.00000 0.00313
|
||
|
36 8PY 0.01187 0.00265 0.00000 0.00000 0.00000
|
||
|
37 8PZ 0.00000 0.00000 0.00000 -0.00280 0.00000
|
||
|
38 9PX 0.00000 0.00000 0.00055 0.00000 0.00020
|
||
|
39 9PY 0.00118 0.00055 0.00000 0.00000 0.00000
|
||
|
40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 10D 0 0.00000 0.00000 0.00000 0.00061 0.00000
|
||
|
42 10D+1 0.00000 0.00000 0.00053 0.00000 -0.00020
|
||
|
43 10D-1 0.00002 0.00053 0.00000 0.00000 0.00000
|
||
|
44 10D+2 0.00003 0.00002 0.00000 0.00000 0.00000
|
||
|
45 10D-2 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
46 11D 0 0.00000 0.00000 0.00000 0.00004 0.00000
|
||
|
47 11D+1 0.00000 0.00000 0.00008 0.00000 -0.00008
|
||
|
48 11D-1 -0.00014 0.00008 0.00000 0.00000 0.00000
|
||
|
49 11D+2 0.00007 0.00012 0.00000 0.00000 0.00000
|
||
|
50 11D-2 0.00000 0.00000 0.00012 0.00000 -0.00002
|
||
|
51 3 H 1S -0.00491 -0.00941 0.00000 0.00110 0.00000
|
||
|
52 2S -0.00527 -0.00583 0.00000 0.00043 0.00000
|
||
|
53 3S -0.00060 -0.00075 0.00000 0.00008 0.00000
|
||
|
54 4PX 0.00000 0.00000 -0.00033 0.00000 0.00008
|
||
|
55 4PY 0.00019 0.00049 0.00000 -0.00016 0.00000
|
||
|
56 4PZ -0.00014 -0.00025 0.00000 0.00008 0.00000
|
||
|
57 5PX 0.00000 0.00000 0.00028 0.00000 -0.00004
|
||
|
58 5PY 0.00092 0.00086 0.00000 -0.00010 0.00000
|
||
|
59 5PZ -0.00027 -0.00014 0.00000 -0.00015 0.00000
|
||
|
60 4 H 1S 0.00245 0.00471 -0.00815 0.00110 0.00173
|
||
|
61 2S 0.00263 0.00292 -0.00505 0.00043 0.00040
|
||
|
62 3S 0.00030 0.00038 -0.00065 0.00008 0.00008
|
||
|
63 4PX -0.00015 -0.00036 0.00029 -0.00014 -0.00008
|
||
|
64 4PY -0.00006 -0.00013 -0.00036 0.00008 0.00009
|
||
|
65 4PZ 0.00007 0.00012 -0.00021 0.00008 0.00004
|
||
|
66 5PX -0.00030 -0.00025 0.00071 -0.00009 -0.00002
|
||
|
67 5PY 0.00039 0.00043 -0.00025 0.00005 -0.00001
|
||
|
68 5PZ 0.00014 0.00007 -0.00012 -0.00015 -0.00003
|
||
|
69 5 H 1S 0.00245 0.00471 0.00815 0.00110 -0.00173
|
||
|
70 2S 0.00263 0.00292 0.00505 0.00043 -0.00040
|
||
|
71 3S 0.00030 0.00038 0.00065 0.00008 -0.00008
|
||
|
72 4PX 0.00015 0.00036 0.00029 0.00014 -0.00008
|
||
|
73 4PY -0.00006 -0.00013 0.00036 0.00008 -0.00009
|
||
|
74 4PZ 0.00007 0.00012 0.00021 0.00008 -0.00004
|
||
|
75 5PX 0.00030 0.00025 0.00071 0.00009 -0.00002
|
||
|
76 5PY 0.00039 0.00043 0.00025 0.00005 0.00001
|
||
|
77 5PZ 0.00014 0.00007 0.00012 -0.00015 0.00003
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00009
|
||
|
22 9D+2 0.00006 0.00059
|
||
|
23 9D-2 0.00000 0.00000 0.00059
|
||
|
24 2 Cl 1S 0.00000 0.00000 0.00000 1.08754
|
||
|
25 2S 0.00000 0.00000 0.00000 -0.31984 1.17237
|
||
|
26 3S 0.00000 0.00000 0.00000 0.02998 -0.10470
|
||
|
27 4S 0.00000 0.00000 0.00000 0.05729 -0.21929
|
||
|
28 5S 0.00000 0.00000 0.00000 0.00291 -0.01150
|
||
|
29 6PX 0.00000 0.00000 0.00282 0.00000 0.00000
|
||
|
30 6PY -0.00261 0.00282 0.00000 0.00000 0.00000
|
||
|
31 6PZ 0.00000 0.00000 0.00000 -0.00246 0.00896
|
||
|
32 7PX 0.00000 0.00000 -0.00734 0.00000 0.00000
|
||
|
33 7PY 0.00445 -0.00734 0.00000 0.00000 0.00000
|
||
|
34 7PZ 0.00000 0.00000 0.00000 0.00636 -0.02455
|
||
|
35 8PX 0.00000 0.00000 -0.00612 0.00000 0.00000
|
||
|
36 8PY 0.00313 -0.00612 0.00000 0.00000 0.00000
|
||
|
37 8PZ 0.00000 0.00000 0.00000 -0.00274 0.01404
|
||
|
38 9PX 0.00000 0.00000 -0.00082 0.00000 0.00000
|
||
|
39 9PY 0.00020 -0.00082 0.00000 0.00000 0.00000
|
||
|
40 9PZ 0.00000 0.00000 0.00000 0.00049 -0.00192
|
||
|
41 10D 0 0.00000 0.00000 0.00000 0.00006 -0.00008
|
||
|
42 10D+1 0.00000 0.00000 -0.00039 0.00000 0.00000
|
||
|
43 10D-1 -0.00020 -0.00039 0.00000 0.00000 0.00000
|
||
|
44 10D+2 0.00000 -0.00003 0.00000 0.00000 0.00000
|
||
|
45 10D-2 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
46 11D 0 0.00000 0.00000 0.00000 0.00187 -0.00837
|
||
|
47 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
48 11D-1 -0.00008 -0.00001 0.00000 0.00000 0.00000
|
||
|
49 11D+2 -0.00002 -0.00011 0.00000 0.00000 0.00000
|
||
|
50 11D-2 0.00000 0.00000 -0.00011 0.00000 0.00000
|
||
|
51 3 H 1S 0.00200 0.00857 0.00000 -0.00128 0.00386
|
||
|
52 2S 0.00046 0.00610 0.00000 -0.00432 0.01774
|
||
|
53 3S 0.00009 0.00076 0.00000 -0.00043 0.00180
|
||
|
54 4PX 0.00000 0.00000 0.00029 0.00000 0.00000
|
||
|
55 4PY -0.00013 -0.00043 0.00000 0.00008 -0.00022
|
||
|
56 4PZ 0.00005 0.00023 0.00000 0.00022 -0.00094
|
||
|
57 5PX 0.00000 0.00000 -0.00028 0.00000 0.00000
|
||
|
58 5PY -0.00002 -0.00095 0.00000 0.00086 -0.00356
|
||
|
59 5PZ -0.00004 0.00020 0.00000 -0.00052 0.00189
|
||
|
60 4 H 1S -0.00100 -0.00429 0.00743 -0.00128 0.00386
|
||
|
61 2S -0.00023 -0.00305 0.00528 -0.00432 0.01774
|
||
|
62 3S -0.00004 -0.00038 0.00066 -0.00043 0.00180
|
||
|
63 4PX 0.00009 0.00031 -0.00025 0.00007 -0.00019
|
||
|
64 4PY 0.00003 0.00011 0.00031 -0.00004 0.00011
|
||
|
65 4PZ -0.00002 -0.00012 0.00020 0.00022 -0.00094
|
||
|
66 5PX -0.00001 0.00029 -0.00078 0.00074 -0.00308
|
||
|
67 5PY -0.00003 -0.00045 0.00029 -0.00043 0.00178
|
||
|
68 5PZ 0.00002 -0.00010 0.00017 -0.00052 0.00189
|
||
|
69 5 H 1S -0.00100 -0.00429 -0.00743 -0.00128 0.00386
|
||
|
70 2S -0.00023 -0.00305 -0.00528 -0.00432 0.01774
|
||
|
71 3S -0.00004 -0.00038 -0.00066 -0.00043 0.00180
|
||
|
72 4PX -0.00009 -0.00031 -0.00025 -0.00007 0.00019
|
||
|
73 4PY 0.00003 0.00011 -0.00031 -0.00004 0.00011
|
||
|
74 4PZ -0.00002 -0.00012 -0.00020 0.00022 -0.00094
|
||
|
75 5PX 0.00001 -0.00029 -0.00078 -0.00074 0.00308
|
||
|
76 5PY -0.00003 -0.00045 -0.00029 -0.00043 0.00178
|
||
|
77 5PZ 0.00002 -0.00010 -0.00017 -0.00052 0.00189
|
||
|
26 27 28 29 30
|
||
|
26 3S 0.24436
|
||
|
27 4S 0.28882 0.35910
|
||
|
28 5S 0.01704 0.02779 0.00713
|
||
|
29 6PX 0.00000 0.00000 0.00000 1.07024
|
||
|
30 6PY 0.00000 0.00000 0.00000 0.00000 1.07024
|
||
|
31 6PZ -0.01583 -0.03621 -0.01707 0.00000 0.00000
|
||
|
32 7PX 0.00000 0.00000 0.00000 -0.17203 0.00000
|
||
|
33 7PY 0.00000 0.00000 0.00000 0.00000 -0.17203
|
||
|
34 7PZ 0.03730 0.09499 0.04004 0.00000 0.00000
|
||
|
35 8PX 0.00000 0.00000 0.00000 -0.12615 0.00000
|
||
|
36 8PY 0.00000 0.00000 0.00000 0.00000 -0.12615
|
||
|
37 8PZ 0.00953 0.03703 0.02059 0.00000 0.00000
|
||
|
38 9PX 0.00000 0.00000 0.00000 -0.01208 0.00000
|
||
|
39 9PY 0.00000 0.00000 0.00000 0.00000 -0.01208
|
||
|
40 9PZ 0.00166 0.00180 -0.00023 0.00000 0.00000
|
||
|
41 10D 0 0.00089 -0.00472 -0.00449 0.00000 0.00000
|
||
|
42 10D+1 0.00000 0.00000 0.00000 0.00205 0.00000
|
||
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00205
|
||
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 -0.00026
|
||
|
45 10D-2 0.00000 0.00000 0.00000 -0.00026 0.00000
|
||
|
46 11D 0 0.00244 0.00200 -0.00106 0.00000 0.00000
|
||
|
47 11D+1 0.00000 0.00000 0.00000 0.00182 0.00000
|
||
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00182
|
||
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 -0.00023
|
||
|
50 11D-2 0.00000 0.00000 0.00000 -0.00023 0.00000
|
||
|
51 3 H 1S -0.00944 -0.00794 -0.00249 0.00000 0.01286
|
||
|
52 2S -0.01416 -0.01370 0.00109 0.00000 0.03108
|
||
|
53 3S -0.00142 -0.00191 -0.00022 0.00000 0.00359
|
||
|
54 4PX 0.00000 0.00000 0.00000 0.00009 0.00000
|
||
|
55 4PY 0.00072 0.00083 0.00057 0.00000 0.00008
|
||
|
56 4PZ 0.00065 0.00005 -0.00064 0.00000 0.00049
|
||
|
57 5PX 0.00000 0.00000 0.00000 -0.00118 0.00000
|
||
|
58 5PY 0.00262 0.00262 -0.00009 0.00000 -0.00551
|
||
|
59 5PZ -0.00243 -0.00065 0.00158 0.00000 0.00243
|
||
|
60 4 H 1S -0.00944 -0.00794 -0.00249 0.01114 -0.00643
|
||
|
61 2S -0.01416 -0.01370 0.00109 0.02692 -0.01554
|
||
|
62 3S -0.00142 -0.00191 -0.00022 0.00311 -0.00179
|
||
|
63 4PX 0.00062 0.00072 0.00049 0.00008 0.00001
|
||
|
64 4PY -0.00036 -0.00042 -0.00028 0.00001 0.00009
|
||
|
65 4PZ 0.00065 0.00005 -0.00064 0.00043 -0.00025
|
||
|
66 5PX 0.00227 0.00227 -0.00008 -0.00443 0.00187
|
||
|
67 5PY -0.00131 -0.00131 0.00005 0.00187 -0.00226
|
||
|
68 5PZ -0.00243 -0.00065 0.00158 0.00210 -0.00121
|
||
|
69 5 H 1S -0.00944 -0.00794 -0.00249 -0.01114 -0.00643
|
||
|
70 2S -0.01416 -0.01370 0.00109 -0.02692 -0.01554
|
||
|
71 3S -0.00142 -0.00191 -0.00022 -0.00311 -0.00179
|
||
|
72 4PX -0.00062 -0.00072 -0.00049 0.00008 -0.00001
|
||
|
73 4PY -0.00036 -0.00042 -0.00028 -0.00001 0.00009
|
||
|
74 4PZ 0.00065 0.00005 -0.00064 -0.00043 -0.00025
|
||
|
75 5PX -0.00227 -0.00227 0.00008 -0.00443 -0.00187
|
||
|
76 5PY -0.00131 -0.00131 0.00005 -0.00187 -0.00226
|
||
|
77 5PZ -0.00243 -0.00065 0.00158 -0.00210 -0.00121
|
||
|
31 32 33 34 35
|
||
|
31 6PZ 1.04667
|
||
|
32 7PX 0.00000 0.41955
|
||
|
33 7PY 0.00000 0.00000 0.41955
|
||
|
34 7PZ -0.11198 0.00000 0.00000 0.26999
|
||
|
35 8PX 0.00000 0.31298 0.00000 0.00000 0.23439
|
||
|
36 8PY 0.00000 0.00000 0.31298 0.00000 0.00000
|
||
|
37 8PZ -0.06208 0.00000 0.00000 0.14592 0.00000
|
||
|
38 9PX 0.00000 0.02772 0.00000 0.00000 0.02115
|
||
|
39 9PY 0.00000 0.00000 0.02772 0.00000 0.00000
|
||
|
40 9PZ 0.00026 0.00000 0.00000 -0.00079 0.00000
|
||
|
41 10D 0 0.01222 0.00000 0.00000 -0.02959 0.00000
|
||
|
42 10D+1 0.00000 -0.00554 0.00000 0.00000 -0.00345
|
||
|
43 10D-1 0.00000 0.00000 -0.00554 0.00000 0.00000
|
||
|
44 10D+2 0.00000 0.00000 0.00066 0.00000 0.00000
|
||
|
45 10D-2 0.00000 0.00066 0.00000 0.00000 0.00052
|
||
|
46 11D 0 0.00367 0.00000 0.00000 -0.00723 0.00000
|
||
|
47 11D+1 0.00000 -0.00487 0.00000 0.00000 -0.00351
|
||
|
48 11D-1 0.00000 0.00000 -0.00487 0.00000 0.00000
|
||
|
49 11D+2 0.00000 0.00000 0.00051 0.00000 0.00000
|
||
|
50 11D-2 0.00000 0.00051 0.00000 0.00000 0.00053
|
||
|
51 3 H 1S -0.00937 0.00000 -0.03299 0.02383 0.00000
|
||
|
52 2S -0.00919 0.00000 -0.08479 0.02067 0.00000
|
||
|
53 3S 0.00028 0.00000 -0.00860 -0.00088 0.00000
|
||
|
54 4PX 0.00000 -0.00033 0.00000 0.00000 -0.00064
|
||
|
55 4PY 0.00034 0.00000 -0.00013 -0.00098 0.00000
|
||
|
56 4PZ 0.00167 0.00000 -0.00127 -0.00380 0.00000
|
||
|
57 5PX 0.00000 0.00298 0.00000 0.00000 0.00254
|
||
|
58 5PY 0.00159 0.00000 0.01655 -0.00360 0.00000
|
||
|
59 5PZ -0.00476 0.00000 -0.00624 0.01160 0.00000
|
||
|
60 4 H 1S -0.00937 -0.02857 0.01649 0.02383 -0.03099
|
||
|
61 2S -0.00919 -0.07343 0.04239 0.02067 -0.06037
|
||
|
62 3S 0.00028 -0.00745 0.00430 -0.00088 -0.00630
|
||
|
63 4PX 0.00030 -0.00018 -0.00008 -0.00085 0.00021
|
||
|
64 4PY -0.00017 -0.00008 -0.00028 0.00049 -0.00049
|
||
|
65 4PZ 0.00167 -0.00110 0.00064 -0.00380 -0.00108
|
||
|
66 5PX 0.00137 0.01316 -0.00588 -0.00312 0.01059
|
||
|
67 5PY -0.00079 -0.00588 0.00637 0.00180 -0.00464
|
||
|
68 5PZ -0.00476 -0.00540 0.00312 0.01160 -0.00414
|
||
|
69 5 H 1S -0.00937 0.02857 0.01649 0.02383 0.03099
|
||
|
70 2S -0.00919 0.07343 0.04239 0.02067 0.06037
|
||
|
71 3S 0.00028 0.00745 0.00430 -0.00088 0.00630
|
||
|
72 4PX -0.00030 -0.00018 0.00008 0.00085 0.00021
|
||
|
73 4PY -0.00017 0.00008 -0.00028 0.00049 0.00049
|
||
|
74 4PZ 0.00167 0.00110 0.00064 -0.00380 0.00108
|
||
|
75 5PX -0.00137 0.01316 0.00588 0.00312 0.01059
|
||
|
76 5PY -0.00079 0.00588 0.00637 0.00180 0.00464
|
||
|
77 5PZ -0.00476 0.00540 0.00312 0.01160 0.00414
|
||
|
36 37 38 39 40
|
||
|
36 8PY 0.23439
|
||
|
37 8PZ 0.00000 0.08016
|
||
|
38 9PX 0.00000 0.00000 0.00207
|
||
|
39 9PY 0.02115 0.00000 0.00000 0.00207
|
||
|
40 9PZ 0.00000 -0.00038 0.00000 0.00000 0.00008
|
||
|
41 10D 0 0.00000 -0.01597 0.00000 0.00000 0.00023
|
||
|
42 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
43 10D-1 -0.00345 0.00000 0.00000 -0.00001 0.00000
|
||
|
44 10D+2 0.00052 0.00000 0.00000 0.00006 0.00000
|
||
|
45 10D-2 0.00000 0.00000 0.00006 0.00000 0.00000
|
||
|
46 11D 0 0.00000 -0.00408 0.00000 0.00000 0.00011
|
||
|
47 11D+1 0.00000 0.00000 -0.00025 0.00000 0.00000
|
||
|
48 11D-1 -0.00351 0.00000 0.00000 -0.00025 0.00000
|
||
|
49 11D+2 0.00053 0.00000 0.00000 0.00011 0.00000
|
||
|
50 11D-2 0.00000 0.00000 0.00011 0.00000 0.00000
|
||
|
51 3 H 1S -0.03578 0.01758 0.00000 -0.00798 0.00159
|
||
|
52 2S -0.06971 0.01304 0.00000 -0.00895 0.00017
|
||
|
53 3S -0.00727 -0.00037 0.00000 -0.00101 0.00000
|
||
|
54 4PX 0.00000 0.00000 -0.00023 0.00000 0.00000
|
||
|
55 4PY 0.00050 -0.00108 0.00000 0.00030 -0.00021
|
||
|
56 4PZ -0.00124 -0.00202 0.00000 -0.00024 0.00006
|
||
|
57 5PX 0.00000 0.00000 0.00036 0.00000 0.00000
|
||
|
58 5PY 0.01327 -0.00235 0.00000 0.00157 -0.00006
|
||
|
59 5PZ -0.00478 0.00643 0.00000 -0.00048 -0.00008
|
||
|
60 4 H 1S 0.01789 0.01758 -0.00691 0.00399 0.00159
|
||
|
61 2S 0.03486 0.01304 -0.00775 0.00447 0.00017
|
||
|
62 3S 0.00363 -0.00037 -0.00088 0.00051 0.00000
|
||
|
63 4PX -0.00049 -0.00093 0.00017 -0.00023 -0.00018
|
||
|
64 4PY -0.00036 0.00054 -0.00023 -0.00010 0.00010
|
||
|
65 4PZ 0.00062 -0.00202 -0.00020 0.00012 0.00006
|
||
|
66 5PX -0.00464 -0.00204 0.00127 -0.00052 -0.00005
|
||
|
67 5PY 0.00523 0.00118 -0.00052 0.00067 0.00003
|
||
|
68 5PZ 0.00239 0.00643 -0.00041 0.00024 -0.00008
|
||
|
69 5 H 1S 0.01789 0.01758 0.00691 0.00399 0.00159
|
||
|
70 2S 0.03486 0.01304 0.00775 0.00447 0.00017
|
||
|
71 3S 0.00363 -0.00037 0.00088 0.00051 0.00000
|
||
|
72 4PX 0.00049 0.00093 0.00017 0.00023 0.00018
|
||
|
73 4PY -0.00036 0.00054 0.00023 -0.00010 0.00010
|
||
|
74 4PZ 0.00062 -0.00202 0.00020 0.00012 0.00006
|
||
|
75 5PX 0.00464 0.00204 0.00127 0.00052 0.00005
|
||
|
76 5PY 0.00523 0.00118 0.00052 0.00067 0.00003
|
||
|
77 5PZ 0.00239 0.00643 0.00041 0.00024 -0.00008
|
||
|
41 42 43 44 45
|
||
|
41 10D 0 0.00354
|
||
|
42 10D+1 0.00000 0.00059
|
||
|
43 10D-1 0.00000 0.00000 0.00059
|
||
|
44 10D+2 0.00000 0.00000 0.00001 0.00000
|
||
|
45 10D-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
46 11D 0 0.00097 0.00000 0.00000 0.00000 0.00000
|
||
|
47 11D+1 0.00000 0.00016 0.00000 0.00000 0.00000
|
||
|
48 11D-1 0.00000 0.00000 0.00016 0.00000 0.00000
|
||
|
49 11D+2 0.00000 0.00000 0.00010 0.00000 0.00000
|
||
|
50 11D-2 0.00000 0.00010 0.00000 0.00000 0.00000
|
||
|
51 3 H 1S 0.00013 0.00000 -0.00804 -0.00036 0.00000
|
||
|
52 2S -0.00198 0.00000 -0.00377 -0.00031 0.00000
|
||
|
53 3S 0.00009 0.00000 -0.00053 -0.00004 0.00000
|
||
|
54 4PX 0.00000 -0.00030 0.00000 0.00000 -0.00001
|
||
|
55 4PY -0.00025 0.00000 0.00046 0.00002 0.00000
|
||
|
56 4PZ 0.00051 0.00000 -0.00020 -0.00001 0.00000
|
||
|
57 5PX 0.00000 0.00021 0.00000 0.00000 0.00001
|
||
|
58 5PY 0.00030 0.00000 0.00048 0.00005 0.00000
|
||
|
59 5PZ -0.00138 0.00000 -0.00001 -0.00001 0.00000
|
||
|
60 4 H 1S 0.00013 -0.00696 0.00402 0.00018 -0.00031
|
||
|
61 2S -0.00198 -0.00327 0.00189 0.00015 -0.00027
|
||
|
62 3S 0.00009 -0.00046 0.00027 0.00002 -0.00003
|
||
|
63 4PX -0.00021 0.00027 -0.00033 -0.00001 0.00001
|
||
|
64 4PY 0.00012 -0.00033 -0.00011 0.00000 -0.00001
|
||
|
65 4PZ 0.00051 -0.00018 0.00010 0.00000 -0.00001
|
||
|
66 5PX 0.00026 0.00041 -0.00012 -0.00002 0.00004
|
||
|
67 5PY -0.00015 -0.00012 0.00027 0.00002 -0.00002
|
||
|
68 5PZ -0.00138 -0.00001 0.00001 0.00001 -0.00001
|
||
|
69 5 H 1S 0.00013 0.00696 0.00402 0.00018 0.00031
|
||
|
70 2S -0.00198 0.00327 0.00189 0.00015 0.00027
|
||
|
71 3S 0.00009 0.00046 0.00027 0.00002 0.00003
|
||
|
72 4PX 0.00021 0.00027 0.00033 0.00001 0.00001
|
||
|
73 4PY 0.00012 0.00033 -0.00011 0.00000 0.00001
|
||
|
74 4PZ 0.00051 0.00018 0.00010 0.00000 0.00001
|
||
|
75 5PX -0.00026 0.00041 0.00012 0.00002 0.00004
|
||
|
76 5PY -0.00015 0.00012 0.00027 0.00002 0.00002
|
||
|
77 5PZ -0.00138 0.00001 0.00001 0.00001 0.00001
|
||
|
46 47 48 49 50
|
||
|
46 11D 0 0.00035
|
||
|
47 11D+1 0.00000 0.00008
|
||
|
48 11D-1 0.00000 0.00000 0.00008
|
||
|
49 11D+2 0.00000 0.00000 0.00001 0.00002
|
||
|
50 11D-2 0.00000 0.00001 0.00000 0.00000 0.00002
|
||
|
51 3 H 1S 0.00074 0.00000 -0.00124 -0.00183 0.00000
|
||
|
52 2S -0.00054 0.00000 0.00005 -0.00114 0.00000
|
||
|
53 3S 0.00001 0.00000 -0.00002 -0.00015 0.00000
|
||
|
54 4PX 0.00000 -0.00005 0.00000 0.00000 -0.00006
|
||
|
55 4PY -0.00016 0.00000 0.00009 0.00010 0.00000
|
||
|
56 4PZ 0.00016 0.00000 -0.00003 -0.00005 0.00000
|
||
|
57 5PX 0.00000 0.00001 0.00000 0.00000 0.00006
|
||
|
58 5PY 0.00007 0.00000 -0.00006 0.00017 0.00000
|
||
|
59 5PZ -0.00039 0.00000 0.00005 -0.00003 0.00000
|
||
|
60 4 H 1S 0.00074 -0.00107 0.00062 0.00091 -0.00158
|
||
|
61 2S -0.00054 0.00004 -0.00002 0.00057 -0.00098
|
||
|
62 3S 0.00001 -0.00002 0.00001 0.00007 -0.00013
|
||
|
63 4PX -0.00014 0.00005 -0.00006 -0.00007 0.00006
|
||
|
64 4PY 0.00008 -0.00006 -0.00002 -0.00002 -0.00007
|
||
|
65 4PZ 0.00016 -0.00002 0.00001 0.00002 -0.00004
|
||
|
66 5PX 0.00006 -0.00004 0.00003 -0.00005 0.00014
|
||
|
67 5PY -0.00004 0.00003 -0.00001 0.00008 -0.00005
|
||
|
68 5PZ -0.00039 0.00005 -0.00003 0.00001 -0.00002
|
||
|
69 5 H 1S 0.00074 0.00107 0.00062 0.00091 0.00158
|
||
|
70 2S -0.00054 -0.00004 -0.00002 0.00057 0.00098
|
||
|
71 3S 0.00001 0.00002 0.00001 0.00007 0.00013
|
||
|
72 4PX 0.00014 0.00005 0.00006 0.00007 0.00006
|
||
|
73 4PY 0.00008 0.00006 -0.00002 -0.00002 0.00007
|
||
|
74 4PZ 0.00016 0.00002 0.00001 0.00002 0.00004
|
||
|
75 5PX -0.00006 -0.00004 -0.00003 0.00005 0.00014
|
||
|
76 5PY -0.00004 -0.00003 -0.00001 0.00008 0.00005
|
||
|
77 5PZ -0.00039 -0.00005 -0.00003 0.00001 0.00002
|
||
|
51 52 53 54 55
|
||
|
51 3 H 1S 0.19206
|
||
|
52 2S 0.09977 0.06859
|
||
|
53 3S 0.01152 0.00795 0.00100
|
||
|
54 4PX 0.00000 0.00000 0.00000 0.00018
|
||
|
55 4PY -0.01349 -0.00567 -0.00060 0.00000 0.00114
|
||
|
56 4PZ 0.00447 0.00221 0.00031 0.00000 -0.00032
|
||
|
57 5PX 0.00000 0.00000 0.00000 -0.00015 0.00000
|
||
|
58 5PY -0.01579 -0.01103 -0.00123 0.00000 0.00095
|
||
|
59 5PZ 0.00285 0.00326 0.00023 0.00000 -0.00008
|
||
|
60 4 H 1S -0.01991 -0.03037 -0.00536 0.00431 -0.00237
|
||
|
61 2S -0.03037 -0.02650 -0.00382 0.00254 0.00072
|
||
|
62 3S -0.00536 -0.00382 -0.00048 0.00033 0.00025
|
||
|
63 4PX 0.00010 0.00189 0.00038 -0.00015 0.00036
|
||
|
64 4PY 0.00492 0.00184 0.00017 0.00019 -0.00047
|
||
|
65 4PZ -0.00110 -0.00131 -0.00014 0.00011 -0.00003
|
||
|
66 5PX 0.00099 0.00208 0.00034 -0.00035 0.00013
|
||
|
67 5PY -0.00482 -0.00412 -0.00057 0.00012 0.00014
|
||
|
68 5PZ -0.00020 0.00003 -0.00014 0.00005 0.00004
|
||
|
69 5 H 1S -0.01991 -0.03037 -0.00536 -0.00431 -0.00237
|
||
|
70 2S -0.03037 -0.02650 -0.00382 -0.00254 0.00072
|
||
|
71 3S -0.00536 -0.00382 -0.00048 -0.00033 0.00025
|
||
|
72 4PX -0.00010 -0.00189 -0.00038 -0.00015 -0.00036
|
||
|
73 4PY 0.00492 0.00184 0.00017 -0.00019 -0.00047
|
||
|
74 4PZ -0.00110 -0.00131 -0.00014 -0.00011 -0.00003
|
||
|
75 5PX -0.00099 -0.00208 -0.00034 -0.00035 -0.00013
|
||
|
76 5PY -0.00482 -0.00412 -0.00057 -0.00012 0.00014
|
||
|
77 5PZ -0.00020 0.00003 -0.00014 -0.00005 0.00004
|
||
|
56 57 58 59 60
|
||
|
56 4PZ 0.00019
|
||
|
57 5PX 0.00000 0.00014
|
||
|
58 5PY -0.00034 0.00000 0.00183
|
||
|
59 5PZ -0.00014 0.00000 -0.00056 0.00068
|
||
|
60 4 H 1S -0.00110 -0.00368 0.00326 -0.00020 0.19206
|
||
|
61 2S -0.00131 -0.00253 0.00386 0.00003 0.09977
|
||
|
62 3S -0.00014 -0.00032 0.00058 -0.00014 0.01152
|
||
|
63 4PX 0.00003 0.00012 -0.00014 0.00006 -0.01168
|
||
|
64 4PY 0.00011 -0.00016 -0.00034 0.00003 0.00675
|
||
|
65 4PZ 0.00004 -0.00010 0.00018 -0.00022 0.00447
|
||
|
66 5PX 0.00011 0.00037 -0.00029 -0.00004 -0.01367
|
||
|
67 5PY -0.00017 -0.00013 0.00061 -0.00006 0.00789
|
||
|
68 5PZ -0.00022 -0.00008 0.00000 0.00052 0.00285
|
||
|
69 5 H 1S -0.00110 0.00368 0.00326 -0.00020 -0.01991
|
||
|
70 2S -0.00131 0.00253 0.00386 0.00003 -0.03037
|
||
|
71 3S -0.00014 0.00032 0.00058 -0.00014 -0.00536
|
||
|
72 4PX -0.00003 0.00012 0.00014 -0.00006 0.00421
|
||
|
73 4PY 0.00011 0.00016 -0.00034 0.00003 -0.00255
|
||
|
74 4PZ 0.00004 0.00010 0.00018 -0.00022 -0.00110
|
||
|
75 5PX -0.00011 0.00037 0.00029 0.00004 -0.00467
|
||
|
76 5PY -0.00017 0.00013 0.00061 -0.00006 0.00155
|
||
|
77 5PZ -0.00022 0.00008 0.00000 0.00052 -0.00020
|
||
|
61 62 63 64 65
|
||
|
61 2S 0.06859
|
||
|
62 3S 0.00795 0.00100
|
||
|
63 4PX -0.00491 -0.00052 0.00090
|
||
|
64 4PY 0.00283 0.00030 -0.00042 0.00042
|
||
|
65 4PZ 0.00221 0.00031 -0.00028 0.00016 0.00019
|
||
|
66 5PX -0.00955 -0.00107 0.00068 -0.00047 -0.00030
|
||
|
67 5PY 0.00552 0.00062 -0.00047 0.00013 0.00017
|
||
|
68 5PZ 0.00326 0.00023 -0.00007 0.00004 -0.00014
|
||
|
69 5 H 1S -0.03037 -0.00536 -0.00421 -0.00255 -0.00110
|
||
|
70 2S -0.02650 -0.00382 -0.00064 -0.00256 -0.00131
|
||
|
71 3S -0.00382 -0.00048 0.00005 -0.00041 -0.00014
|
||
|
72 4PX 0.00064 -0.00005 -0.00063 0.00008 0.00008
|
||
|
73 4PY -0.00256 -0.00041 -0.00008 0.00000 -0.00008
|
||
|
74 4PZ -0.00131 -0.00014 -0.00008 -0.00008 0.00004
|
||
|
75 5PX -0.00461 -0.00066 -0.00009 -0.00027 -0.00020
|
||
|
76 5PY 0.00026 -0.00001 -0.00028 -0.00012 0.00000
|
||
|
77 5PZ 0.00003 -0.00014 0.00001 -0.00006 -0.00022
|
||
|
66 67 68 69 70
|
||
|
66 5PX 0.00141
|
||
|
67 5PY -0.00073 0.00056
|
||
|
68 5PZ -0.00049 0.00028 0.00068
|
||
|
69 5 H 1S 0.00467 0.00155 -0.00020 0.19206
|
||
|
70 2S 0.00461 0.00026 0.00003 0.09977 0.06859
|
||
|
71 3S 0.00066 -0.00001 -0.00014 0.01152 0.00795
|
||
|
72 4PX -0.00009 0.00028 -0.00001 0.01168 0.00491
|
||
|
73 4PY 0.00027 -0.00012 -0.00006 0.00675 0.00283
|
||
|
74 4PZ 0.00020 0.00000 -0.00022 0.00447 0.00221
|
||
|
75 5PX 0.00073 -0.00008 -0.00004 0.01367 0.00955
|
||
|
76 5PY 0.00008 0.00025 0.00007 0.00789 0.00552
|
||
|
77 5PZ 0.00004 0.00007 0.00052 0.00285 0.00326
|
||
|
71 72 73 74 75
|
||
|
71 3S 0.00100
|
||
|
72 4PX 0.00052 0.00090
|
||
|
73 4PY 0.00030 0.00042 0.00042
|
||
|
74 4PZ 0.00031 0.00028 0.00016 0.00019
|
||
|
75 5PX 0.00107 0.00068 0.00047 0.00030 0.00141
|
||
|
76 5PY 0.00062 0.00047 0.00013 0.00017 0.00073
|
||
|
77 5PZ 0.00023 0.00007 0.00004 -0.00014 0.00049
|
||
|
76 77
|
||
|
76 5PY 0.00056
|
||
|
77 5PZ 0.00028 0.00068
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 1.03019
|
||
|
2 2S -0.05123 0.14699
|
||
|
3 3S -0.07090 0.08385 0.06374
|
||
|
4 4S -0.01510 0.01003 0.00716 0.00145
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.20133
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00710 -0.01768 0.03139 0.00344 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.06962
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ -0.00781 0.01066 0.03409 0.00214 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00371
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ -0.00340 0.00535 0.00559 0.00051 0.00000
|
||
|
14 8D 0 -0.00143 0.00143 0.00581 0.00085 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 -0.00490
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 -0.01116
|
||
|
19 9D 0 -0.00161 0.00310 0.00293 -0.00015 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00270
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00984
|
||
|
24 2 Cl 1S -0.00014 0.00005 -0.00148 0.00349 0.00000
|
||
|
25 2S 0.00071 -0.00153 0.00636 -0.01446 0.00000
|
||
|
26 3S 0.00029 -0.00425 -0.00612 0.01015 0.00000
|
||
|
27 4S 0.00983 -0.01602 -0.02528 0.01110 0.00000
|
||
|
28 5S 0.01200 -0.01585 -0.01731 -0.00105 0.00000
|
||
|
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00427
|
||
|
30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 6PZ -0.01114 0.02094 0.03681 0.00370 0.00000
|
||
|
32 7PX 0.00000 0.00000 0.00000 0.00000 -0.01237
|
||
|
33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 7PZ 0.02476 -0.04606 -0.08662 -0.00654 0.00000
|
||
|
35 8PX 0.00000 0.00000 0.00000 0.00000 -0.02268
|
||
|
36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 8PZ 0.00771 -0.01811 -0.04346 -0.00376 0.00000
|
||
|
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00779
|
||
|
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 9PZ -0.00217 0.00313 0.00181 0.00031 0.00000
|
||
|
41 10D 0 -0.00528 0.01021 0.01218 0.00128 0.00000
|
||
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 -0.01004
|
||
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 -0.00039
|
||
|
46 11D 0 -0.00134 0.00398 0.00372 0.00057 0.00000
|
||
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00181
|
||
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 -0.00217
|
||
|
51 3 H 1S -0.03664 0.07739 0.03297 0.00410 0.00000
|
||
|
52 2S 0.00193 0.01390 0.00149 -0.00035 0.00000
|
||
|
53 3S 0.00061 0.00061 0.00045 -0.00003 0.00000
|
||
|
54 4PX 0.00000 0.00000 0.00000 0.00000 0.00598
|
||
|
55 4PY 0.00494 -0.00994 -0.00475 -0.00059 0.00000
|
||
|
56 4PZ -0.00140 0.00262 0.00223 0.00028 0.00000
|
||
|
57 5PX 0.00000 0.00000 0.00000 0.00000 -0.00492
|
||
|
58 5PY -0.00055 -0.00382 -0.00092 -0.00001 0.00000
|
||
|
59 5PZ 0.00288 -0.00271 -0.00422 -0.00054 0.00000
|
||
|
60 4 H 1S -0.03664 0.07739 0.03297 0.00410 0.14544
|
||
|
61 2S 0.00193 0.01390 0.00149 -0.00035 0.08565
|
||
|
62 3S 0.00061 0.00061 0.00045 -0.00003 0.01124
|
||
|
63 4PX 0.00428 -0.00861 -0.00411 -0.00051 -0.00520
|
||
|
64 4PY -0.00247 0.00497 0.00237 0.00030 0.00645
|
||
|
65 4PZ -0.00140 0.00262 0.00223 0.00028 0.00380
|
||
|
66 5PX -0.00047 -0.00330 -0.00080 -0.00001 -0.01189
|
||
|
67 5PY 0.00027 0.00191 0.00046 0.00000 0.00402
|
||
|
68 5PZ 0.00288 -0.00271 -0.00422 -0.00054 0.00176
|
||
|
69 5 H 1S -0.03664 0.07739 0.03297 0.00410 -0.14544
|
||
|
70 2S 0.00193 0.01390 0.00149 -0.00035 -0.08565
|
||
|
71 3S 0.00061 0.00061 0.00045 -0.00003 -0.01124
|
||
|
72 4PX -0.00428 0.00861 0.00411 0.00051 -0.00520
|
||
|
73 4PY -0.00247 0.00497 0.00237 0.00030 -0.00645
|
||
|
74 4PZ -0.00140 0.00262 0.00223 0.00028 -0.00380
|
||
|
75 5PX 0.00047 0.00330 0.00080 0.00001 -0.01189
|
||
|
76 5PY 0.00027 0.00191 0.00046 0.00000 -0.00402
|
||
|
77 5PZ 0.00288 -0.00271 -0.00422 -0.00054 -0.00176
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.20133
|
||
|
7 5PZ 0.00000 0.12988
|
||
|
8 6PX 0.00000 0.00000 0.02513
|
||
|
9 6PY 0.06962 0.00000 0.00000 0.02513
|
||
|
10 6PZ 0.00000 0.07861 0.00000 0.00000 0.05594
|
||
|
11 7PX 0.00000 0.00000 -0.00116 0.00000 0.00000
|
||
|
12 7PY -0.00371 0.00000 0.00000 -0.00116 0.00000
|
||
|
13 7PZ 0.00000 0.00645 0.00000 0.00000 0.00528
|
||
|
14 8D 0 0.00000 0.01570 0.00000 0.00000 0.00949
|
||
|
15 8D+1 0.00000 0.00000 -0.00093 0.00000 0.00000
|
||
|
16 8D-1 -0.00490 0.00000 0.00000 -0.00093 0.00000
|
||
|
17 8D+2 -0.01116 0.00000 0.00000 -0.00377 0.00000
|
||
|
18 8D-2 0.00000 0.00000 -0.00377 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00153 0.00000 0.00000 0.00287
|
||
|
20 9D+1 0.00000 0.00000 0.00116 0.00000 0.00000
|
||
|
21 9D-1 0.00270 0.00000 0.00000 0.00116 0.00000
|
||
|
22 9D+2 0.00984 0.00000 0.00000 0.00307 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00307 0.00000 0.00000
|
||
|
24 2 Cl 1S 0.00000 0.00465 0.00000 0.00000 -0.00756
|
||
|
25 2S 0.00000 -0.01606 0.00000 0.00000 0.03422
|
||
|
26 3S 0.00000 0.02733 0.00000 0.00000 -0.01572
|
||
|
27 4S 0.00000 0.00106 0.00000 0.00000 -0.04331
|
||
|
28 5S 0.00000 -0.01923 0.00000 0.00000 -0.01738
|
||
|
29 6PX 0.00000 0.00000 -0.00574 0.00000 0.00000
|
||
|
30 6PY 0.00427 0.00000 0.00000 -0.00574 0.00000
|
||
|
31 6PZ 0.00000 0.07030 0.00000 0.00000 0.04941
|
||
|
32 7PX 0.00000 0.00000 0.01670 0.00000 0.00000
|
||
|
33 7PY -0.01237 0.00000 0.00000 0.01670 0.00000
|
||
|
34 7PZ 0.00000 -0.16712 0.00000 0.00000 -0.12155
|
||
|
35 8PX 0.00000 0.00000 0.00777 0.00000 0.00000
|
||
|
36 8PY -0.02268 0.00000 0.00000 0.00777 0.00000
|
||
|
37 8PZ 0.00000 -0.09513 0.00000 0.00000 -0.06576
|
||
|
38 9PX 0.00000 0.00000 -0.00133 0.00000 0.00000
|
||
|
39 9PY -0.00779 0.00000 0.00000 -0.00133 0.00000
|
||
|
40 9PZ 0.00000 -0.00014 0.00000 0.00000 0.00012
|
||
|
41 10D 0 0.00000 0.01765 0.00000 0.00000 0.01297
|
||
|
42 10D+1 0.00000 0.00000 -0.00378 0.00000 0.00000
|
||
|
43 10D-1 -0.01004 0.00000 0.00000 -0.00378 0.00000
|
||
|
44 10D+2 -0.00039 0.00000 0.00000 -0.00010 0.00000
|
||
|
45 10D-2 0.00000 0.00000 -0.00010 0.00000 0.00000
|
||
|
46 11D 0 0.00000 0.00437 0.00000 0.00000 0.00292
|
||
|
47 11D+1 0.00000 0.00000 -0.00087 0.00000 0.00000
|
||
|
48 11D-1 -0.00181 0.00000 0.00000 -0.00087 0.00000
|
||
|
49 11D+2 -0.00217 0.00000 0.00000 -0.00073 0.00000
|
||
|
50 11D-2 0.00000 0.00000 -0.00073 0.00000 0.00000
|
||
|
51 3 H 1S 0.16794 -0.04490 0.00000 0.05694 -0.01662
|
||
|
52 2S 0.09890 -0.02237 0.00000 0.03025 -0.01039
|
||
|
53 3S 0.01298 0.00010 0.00000 0.00410 0.00038
|
||
|
54 4PX 0.00000 0.00000 0.00207 0.00000 0.00000
|
||
|
55 4PY -0.00893 0.00419 0.00000 -0.00312 0.00117
|
||
|
56 4PZ 0.00439 0.00195 0.00000 0.00147 0.00156
|
||
|
57 5PX 0.00000 0.00000 -0.00157 0.00000 0.00000
|
||
|
58 5PY -0.01421 0.00440 0.00000 -0.00413 0.00190
|
||
|
59 5PZ 0.00204 -0.00780 0.00000 0.00040 -0.00517
|
||
|
60 4 H 1S -0.08397 -0.04490 0.04931 -0.02847 -0.01662
|
||
|
61 2S -0.04945 -0.02237 0.02620 -0.01513 -0.01039
|
||
|
62 3S -0.00649 0.00010 0.00355 -0.00205 0.00038
|
||
|
63 4PX 0.00645 0.00363 -0.00182 0.00225 0.00102
|
||
|
64 4PY 0.00225 -0.00210 0.00225 0.00077 -0.00059
|
||
|
65 4PZ -0.00220 0.00195 0.00127 -0.00073 0.00156
|
||
|
66 5PX 0.00402 0.00381 -0.00349 0.00111 0.00165
|
||
|
67 5PY -0.00724 -0.00220 0.00111 -0.00221 -0.00095
|
||
|
68 5PZ -0.00102 -0.00780 0.00034 -0.00020 -0.00517
|
||
|
69 5 H 1S -0.08397 -0.04490 -0.04931 -0.02847 -0.01662
|
||
|
70 2S -0.04945 -0.02237 -0.02620 -0.01513 -0.01039
|
||
|
71 3S -0.00649 0.00010 -0.00355 -0.00205 0.00038
|
||
|
72 4PX -0.00645 -0.00363 -0.00182 -0.00225 -0.00102
|
||
|
73 4PY 0.00225 -0.00210 -0.00225 0.00077 -0.00059
|
||
|
74 4PZ -0.00220 0.00195 -0.00127 -0.00073 0.00156
|
||
|
75 5PX -0.00402 -0.00381 -0.00349 -0.00111 -0.00165
|
||
|
76 5PY -0.00724 -0.00220 -0.00111 -0.00221 -0.00095
|
||
|
77 5PZ -0.00102 -0.00780 -0.00034 -0.00020 -0.00517
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00008
|
||
|
12 7PY 0.00000 0.00008
|
||
|
13 7PZ 0.00000 0.00000 0.00063
|
||
|
14 8D 0 0.00000 0.00000 0.00089 0.00205
|
||
|
15 8D+1 0.00018 0.00000 0.00000 0.00000 0.00067
|
||
|
16 8D-1 0.00000 0.00018 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00022 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00022 0.00000 0.00000 0.00000 0.00034
|
||
|
19 9D 0 0.00000 0.00000 0.00034 0.00012 0.00000
|
||
|
20 9D+1 -0.00002 0.00000 0.00000 0.00000 0.00010
|
||
|
21 9D-1 0.00000 -0.00002 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 -0.00022 0.00000 0.00000 0.00000
|
||
|
23 9D-2 -0.00022 0.00000 0.00000 0.00000 -0.00048
|
||
|
24 2 Cl 1S 0.00000 0.00000 -0.00041 0.00124 0.00000
|
||
|
25 2S 0.00000 0.00000 0.00187 -0.00438 0.00000
|
||
|
26 3S 0.00000 0.00000 -0.00169 0.00719 0.00000
|
||
|
27 4S 0.00000 0.00000 -0.00443 0.00450 0.00000
|
||
|
28 5S 0.00000 0.00000 -0.00204 -0.00244 0.00000
|
||
|
29 6PX -0.00070 0.00000 0.00000 0.00000 -0.00624
|
||
|
30 6PY 0.00000 -0.00070 0.00000 0.00000 0.00000
|
||
|
31 6PZ 0.00000 0.00000 0.00517 0.00848 0.00000
|
||
|
32 7PX 0.00265 0.00000 0.00000 0.00000 0.01551
|
||
|
33 7PY 0.00000 0.00265 0.00000 0.00000 0.00000
|
||
|
34 7PZ 0.00000 0.00000 -0.01222 -0.02073 0.00000
|
||
|
35 8PX 0.00222 0.00000 0.00000 0.00000 0.01187
|
||
|
36 8PY 0.00000 0.00222 0.00000 0.00000 0.00000
|
||
|
37 8PZ 0.00000 0.00000 -0.00642 -0.01180 0.00000
|
||
|
38 9PX 0.00030 0.00000 0.00000 0.00000 0.00118
|
||
|
39 9PY 0.00000 0.00030 0.00000 0.00000 0.00000
|
||
|
40 9PZ 0.00000 0.00000 0.00011 0.00009 0.00000
|
||
|
41 10D 0 0.00000 0.00000 0.00146 0.00240 0.00000
|
||
|
42 10D+1 0.00015 0.00000 0.00000 0.00000 0.00002
|
||
|
43 10D-1 0.00000 0.00015 0.00000 0.00000 0.00000
|
||
|
44 10D+2 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
45 10D-2 0.00001 0.00000 0.00000 0.00000 0.00003
|
||
|
46 11D 0 0.00000 0.00000 0.00038 0.00067 0.00000
|
||
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00014
|
||
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 11D+2 0.00000 0.00004 0.00000 0.00000 0.00000
|
||
|
50 11D-2 0.00004 0.00000 0.00000 0.00000 0.00007
|
||
|
51 3 H 1S 0.00000 -0.00323 0.00085 -0.00365 0.00000
|
||
|
52 2S 0.00000 -0.00228 -0.00052 -0.00260 0.00000
|
||
|
53 3S 0.00000 -0.00028 0.00005 0.00000 0.00000
|
||
|
54 4PX -0.00011 0.00000 0.00000 0.00000 -0.00014
|
||
|
55 4PY 0.00000 0.00016 -0.00019 0.00027 0.00000
|
||
|
56 4PZ 0.00000 -0.00009 0.00022 0.00031 0.00000
|
||
|
57 5PX 0.00011 0.00000 0.00000 0.00000 0.00022
|
||
|
58 5PY 0.00000 0.00035 0.00006 0.00048 0.00000
|
||
|
59 5PZ 0.00000 -0.00007 -0.00054 -0.00105 0.00000
|
||
|
60 4 H 1S -0.00279 0.00161 0.00085 -0.00365 -0.00425
|
||
|
61 2S -0.00197 0.00114 -0.00052 -0.00260 -0.00456
|
||
|
62 3S -0.00025 0.00014 0.00005 0.00000 -0.00052
|
||
|
63 4PX 0.00009 -0.00012 -0.00017 0.00023 0.00011
|
||
|
64 4PY -0.00012 -0.00004 0.00010 -0.00014 -0.00015
|
||
|
65 4PZ -0.00008 0.00004 0.00022 0.00031 -0.00012
|
||
|
66 5PX 0.00029 -0.00011 0.00005 0.00042 0.00074
|
||
|
67 5PY -0.00011 0.00017 -0.00003 -0.00024 -0.00030
|
||
|
68 5PZ -0.00006 0.00004 -0.00054 -0.00105 -0.00024
|
||
|
69 5 H 1S 0.00279 0.00161 0.00085 -0.00365 0.00425
|
||
|
70 2S 0.00197 0.00114 -0.00052 -0.00260 0.00456
|
||
|
71 3S 0.00025 0.00014 0.00005 0.00000 0.00052
|
||
|
72 4PX 0.00009 0.00012 0.00017 -0.00023 0.00011
|
||
|
73 4PY 0.00012 -0.00004 0.00010 -0.00014 0.00015
|
||
|
74 4PZ 0.00008 0.00004 0.00022 0.00031 0.00012
|
||
|
75 5PX 0.00029 0.00011 -0.00005 -0.00042 0.00074
|
||
|
76 5PY 0.00011 0.00017 -0.00003 -0.00024 0.00030
|
||
|
77 5PZ 0.00006 0.00004 -0.00054 -0.00105 0.00024
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00067
|
||
|
17 8D+2 0.00034 0.00063
|
||
|
18 8D-2 0.00000 0.00000 0.00063
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00051
|
||
|
20 9D+1 0.00000 0.00000 -0.00013 0.00000 0.00009
|
||
|
21 9D-1 0.00010 -0.00013 0.00000 0.00000 0.00000
|
||
|
22 9D+2 -0.00048 -0.00058 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 -0.00058 0.00000 0.00006
|
||
|
24 2 Cl 1S 0.00000 0.00000 0.00000 -0.00305 0.00000
|
||
|
25 2S 0.00000 0.00000 0.00000 0.01306 0.00000
|
||
|
26 3S 0.00000 0.00000 0.00000 -0.00856 0.00000
|
||
|
27 4S 0.00000 0.00000 0.00000 -0.01191 0.00000
|
||
|
28 5S 0.00000 0.00000 0.00000 -0.00148 0.00000
|
||
|
29 6PX 0.00000 0.00000 -0.00102 0.00000 -0.00261
|
||
|
30 6PY -0.00624 -0.00102 0.00000 0.00000 0.00000
|
||
|
31 6PZ 0.00000 0.00000 0.00000 0.00229 0.00000
|
||
|
32 7PX 0.00000 0.00000 0.00255 0.00000 0.00445
|
||
|
33 7PY 0.01551 0.00255 0.00000 0.00000 0.00000
|
||
|
34 7PZ 0.00000 0.00000 0.00000 -0.00637 0.00000
|
||
|
35 8PX 0.00000 0.00000 0.00265 0.00000 0.00313
|
||
|
36 8PY 0.01187 0.00265 0.00000 0.00000 0.00000
|
||
|
37 8PZ 0.00000 0.00000 0.00000 -0.00280 0.00000
|
||
|
38 9PX 0.00000 0.00000 0.00055 0.00000 0.00020
|
||
|
39 9PY 0.00118 0.00055 0.00000 0.00000 0.00000
|
||
|
40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 10D 0 0.00000 0.00000 0.00000 0.00061 0.00000
|
||
|
42 10D+1 0.00000 0.00000 0.00053 0.00000 -0.00020
|
||
|
43 10D-1 0.00002 0.00053 0.00000 0.00000 0.00000
|
||
|
44 10D+2 0.00003 0.00002 0.00000 0.00000 0.00000
|
||
|
45 10D-2 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
46 11D 0 0.00000 0.00000 0.00000 0.00004 0.00000
|
||
|
47 11D+1 0.00000 0.00000 0.00008 0.00000 -0.00008
|
||
|
48 11D-1 -0.00014 0.00008 0.00000 0.00000 0.00000
|
||
|
49 11D+2 0.00007 0.00012 0.00000 0.00000 0.00000
|
||
|
50 11D-2 0.00000 0.00000 0.00012 0.00000 -0.00002
|
||
|
51 3 H 1S -0.00491 -0.00941 0.00000 0.00110 0.00000
|
||
|
52 2S -0.00527 -0.00583 0.00000 0.00043 0.00000
|
||
|
53 3S -0.00060 -0.00075 0.00000 0.00008 0.00000
|
||
|
54 4PX 0.00000 0.00000 -0.00033 0.00000 0.00008
|
||
|
55 4PY 0.00019 0.00049 0.00000 -0.00016 0.00000
|
||
|
56 4PZ -0.00014 -0.00025 0.00000 0.00008 0.00000
|
||
|
57 5PX 0.00000 0.00000 0.00028 0.00000 -0.00004
|
||
|
58 5PY 0.00092 0.00086 0.00000 -0.00010 0.00000
|
||
|
59 5PZ -0.00027 -0.00014 0.00000 -0.00015 0.00000
|
||
|
60 4 H 1S 0.00245 0.00471 -0.00815 0.00110 0.00173
|
||
|
61 2S 0.00263 0.00292 -0.00505 0.00043 0.00040
|
||
|
62 3S 0.00030 0.00038 -0.00065 0.00008 0.00008
|
||
|
63 4PX -0.00015 -0.00036 0.00029 -0.00014 -0.00008
|
||
|
64 4PY -0.00006 -0.00013 -0.00036 0.00008 0.00009
|
||
|
65 4PZ 0.00007 0.00012 -0.00021 0.00008 0.00004
|
||
|
66 5PX -0.00030 -0.00025 0.00071 -0.00009 -0.00002
|
||
|
67 5PY 0.00039 0.00043 -0.00025 0.00005 -0.00001
|
||
|
68 5PZ 0.00014 0.00007 -0.00012 -0.00015 -0.00003
|
||
|
69 5 H 1S 0.00245 0.00471 0.00815 0.00110 -0.00173
|
||
|
70 2S 0.00263 0.00292 0.00505 0.00043 -0.00040
|
||
|
71 3S 0.00030 0.00038 0.00065 0.00008 -0.00008
|
||
|
72 4PX 0.00015 0.00036 0.00029 0.00014 -0.00008
|
||
|
73 4PY -0.00006 -0.00013 0.00036 0.00008 -0.00009
|
||
|
74 4PZ 0.00007 0.00012 0.00021 0.00008 -0.00004
|
||
|
75 5PX 0.00030 0.00025 0.00071 0.00009 -0.00002
|
||
|
76 5PY 0.00039 0.00043 0.00025 0.00005 0.00001
|
||
|
77 5PZ 0.00014 0.00007 0.00012 -0.00015 0.00003
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00009
|
||
|
22 9D+2 0.00006 0.00059
|
||
|
23 9D-2 0.00000 0.00000 0.00059
|
||
|
24 2 Cl 1S 0.00000 0.00000 0.00000 1.08754
|
||
|
25 2S 0.00000 0.00000 0.00000 -0.31984 1.17237
|
||
|
26 3S 0.00000 0.00000 0.00000 0.02998 -0.10470
|
||
|
27 4S 0.00000 0.00000 0.00000 0.05729 -0.21929
|
||
|
28 5S 0.00000 0.00000 0.00000 0.00291 -0.01150
|
||
|
29 6PX 0.00000 0.00000 0.00282 0.00000 0.00000
|
||
|
30 6PY -0.00261 0.00282 0.00000 0.00000 0.00000
|
||
|
31 6PZ 0.00000 0.00000 0.00000 -0.00246 0.00896
|
||
|
32 7PX 0.00000 0.00000 -0.00734 0.00000 0.00000
|
||
|
33 7PY 0.00445 -0.00734 0.00000 0.00000 0.00000
|
||
|
34 7PZ 0.00000 0.00000 0.00000 0.00636 -0.02455
|
||
|
35 8PX 0.00000 0.00000 -0.00612 0.00000 0.00000
|
||
|
36 8PY 0.00313 -0.00612 0.00000 0.00000 0.00000
|
||
|
37 8PZ 0.00000 0.00000 0.00000 -0.00274 0.01404
|
||
|
38 9PX 0.00000 0.00000 -0.00082 0.00000 0.00000
|
||
|
39 9PY 0.00020 -0.00082 0.00000 0.00000 0.00000
|
||
|
40 9PZ 0.00000 0.00000 0.00000 0.00049 -0.00192
|
||
|
41 10D 0 0.00000 0.00000 0.00000 0.00006 -0.00008
|
||
|
42 10D+1 0.00000 0.00000 -0.00039 0.00000 0.00000
|
||
|
43 10D-1 -0.00020 -0.00039 0.00000 0.00000 0.00000
|
||
|
44 10D+2 0.00000 -0.00003 0.00000 0.00000 0.00000
|
||
|
45 10D-2 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
46 11D 0 0.00000 0.00000 0.00000 0.00187 -0.00837
|
||
|
47 11D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
48 11D-1 -0.00008 -0.00001 0.00000 0.00000 0.00000
|
||
|
49 11D+2 -0.00002 -0.00011 0.00000 0.00000 0.00000
|
||
|
50 11D-2 0.00000 0.00000 -0.00011 0.00000 0.00000
|
||
|
51 3 H 1S 0.00200 0.00857 0.00000 -0.00128 0.00386
|
||
|
52 2S 0.00046 0.00610 0.00000 -0.00432 0.01774
|
||
|
53 3S 0.00009 0.00076 0.00000 -0.00043 0.00180
|
||
|
54 4PX 0.00000 0.00000 0.00029 0.00000 0.00000
|
||
|
55 4PY -0.00013 -0.00043 0.00000 0.00008 -0.00022
|
||
|
56 4PZ 0.00005 0.00023 0.00000 0.00022 -0.00094
|
||
|
57 5PX 0.00000 0.00000 -0.00028 0.00000 0.00000
|
||
|
58 5PY -0.00002 -0.00095 0.00000 0.00086 -0.00356
|
||
|
59 5PZ -0.00004 0.00020 0.00000 -0.00052 0.00189
|
||
|
60 4 H 1S -0.00100 -0.00429 0.00743 -0.00128 0.00386
|
||
|
61 2S -0.00023 -0.00305 0.00528 -0.00432 0.01774
|
||
|
62 3S -0.00004 -0.00038 0.00066 -0.00043 0.00180
|
||
|
63 4PX 0.00009 0.00031 -0.00025 0.00007 -0.00019
|
||
|
64 4PY 0.00003 0.00011 0.00031 -0.00004 0.00011
|
||
|
65 4PZ -0.00002 -0.00012 0.00020 0.00022 -0.00094
|
||
|
66 5PX -0.00001 0.00029 -0.00078 0.00074 -0.00308
|
||
|
67 5PY -0.00003 -0.00045 0.00029 -0.00043 0.00178
|
||
|
68 5PZ 0.00002 -0.00010 0.00017 -0.00052 0.00189
|
||
|
69 5 H 1S -0.00100 -0.00429 -0.00743 -0.00128 0.00386
|
||
|
70 2S -0.00023 -0.00305 -0.00528 -0.00432 0.01774
|
||
|
71 3S -0.00004 -0.00038 -0.00066 -0.00043 0.00180
|
||
|
72 4PX -0.00009 -0.00031 -0.00025 -0.00007 0.00019
|
||
|
73 4PY 0.00003 0.00011 -0.00031 -0.00004 0.00011
|
||
|
74 4PZ -0.00002 -0.00012 -0.00020 0.00022 -0.00094
|
||
|
75 5PX 0.00001 -0.00029 -0.00078 -0.00074 0.00308
|
||
|
76 5PY -0.00003 -0.00045 -0.00029 -0.00043 0.00178
|
||
|
77 5PZ 0.00002 -0.00010 -0.00017 -0.00052 0.00189
|
||
|
26 27 28 29 30
|
||
|
26 3S 0.24436
|
||
|
27 4S 0.28882 0.35910
|
||
|
28 5S 0.01704 0.02779 0.00713
|
||
|
29 6PX 0.00000 0.00000 0.00000 1.07024
|
||
|
30 6PY 0.00000 0.00000 0.00000 0.00000 1.07024
|
||
|
31 6PZ -0.01583 -0.03621 -0.01707 0.00000 0.00000
|
||
|
32 7PX 0.00000 0.00000 0.00000 -0.17203 0.00000
|
||
|
33 7PY 0.00000 0.00000 0.00000 0.00000 -0.17203
|
||
|
34 7PZ 0.03730 0.09499 0.04004 0.00000 0.00000
|
||
|
35 8PX 0.00000 0.00000 0.00000 -0.12615 0.00000
|
||
|
36 8PY 0.00000 0.00000 0.00000 0.00000 -0.12615
|
||
|
37 8PZ 0.00953 0.03703 0.02059 0.00000 0.00000
|
||
|
38 9PX 0.00000 0.00000 0.00000 -0.01208 0.00000
|
||
|
39 9PY 0.00000 0.00000 0.00000 0.00000 -0.01208
|
||
|
40 9PZ 0.00166 0.00180 -0.00023 0.00000 0.00000
|
||
|
41 10D 0 0.00089 -0.00472 -0.00449 0.00000 0.00000
|
||
|
42 10D+1 0.00000 0.00000 0.00000 0.00205 0.00000
|
||
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00205
|
||
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 -0.00026
|
||
|
45 10D-2 0.00000 0.00000 0.00000 -0.00026 0.00000
|
||
|
46 11D 0 0.00244 0.00200 -0.00106 0.00000 0.00000
|
||
|
47 11D+1 0.00000 0.00000 0.00000 0.00182 0.00000
|
||
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00182
|
||
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 -0.00023
|
||
|
50 11D-2 0.00000 0.00000 0.00000 -0.00023 0.00000
|
||
|
51 3 H 1S -0.00944 -0.00794 -0.00249 0.00000 0.01286
|
||
|
52 2S -0.01416 -0.01370 0.00109 0.00000 0.03108
|
||
|
53 3S -0.00142 -0.00191 -0.00022 0.00000 0.00359
|
||
|
54 4PX 0.00000 0.00000 0.00000 0.00009 0.00000
|
||
|
55 4PY 0.00072 0.00083 0.00057 0.00000 0.00008
|
||
|
56 4PZ 0.00065 0.00005 -0.00064 0.00000 0.00049
|
||
|
57 5PX 0.00000 0.00000 0.00000 -0.00118 0.00000
|
||
|
58 5PY 0.00262 0.00262 -0.00009 0.00000 -0.00551
|
||
|
59 5PZ -0.00243 -0.00065 0.00158 0.00000 0.00243
|
||
|
60 4 H 1S -0.00944 -0.00794 -0.00249 0.01114 -0.00643
|
||
|
61 2S -0.01416 -0.01370 0.00109 0.02692 -0.01554
|
||
|
62 3S -0.00142 -0.00191 -0.00022 0.00311 -0.00179
|
||
|
63 4PX 0.00062 0.00072 0.00049 0.00008 0.00001
|
||
|
64 4PY -0.00036 -0.00042 -0.00028 0.00001 0.00009
|
||
|
65 4PZ 0.00065 0.00005 -0.00064 0.00043 -0.00025
|
||
|
66 5PX 0.00227 0.00227 -0.00008 -0.00443 0.00187
|
||
|
67 5PY -0.00131 -0.00131 0.00005 0.00187 -0.00226
|
||
|
68 5PZ -0.00243 -0.00065 0.00158 0.00210 -0.00121
|
||
|
69 5 H 1S -0.00944 -0.00794 -0.00249 -0.01114 -0.00643
|
||
|
70 2S -0.01416 -0.01370 0.00109 -0.02692 -0.01554
|
||
|
71 3S -0.00142 -0.00191 -0.00022 -0.00311 -0.00179
|
||
|
72 4PX -0.00062 -0.00072 -0.00049 0.00008 -0.00001
|
||
|
73 4PY -0.00036 -0.00042 -0.00028 -0.00001 0.00009
|
||
|
74 4PZ 0.00065 0.00005 -0.00064 -0.00043 -0.00025
|
||
|
75 5PX -0.00227 -0.00227 0.00008 -0.00443 -0.00187
|
||
|
76 5PY -0.00131 -0.00131 0.00005 -0.00187 -0.00226
|
||
|
77 5PZ -0.00243 -0.00065 0.00158 -0.00210 -0.00121
|
||
|
31 32 33 34 35
|
||
|
31 6PZ 1.04667
|
||
|
32 7PX 0.00000 0.41955
|
||
|
33 7PY 0.00000 0.00000 0.41955
|
||
|
34 7PZ -0.11198 0.00000 0.00000 0.26999
|
||
|
35 8PX 0.00000 0.31298 0.00000 0.00000 0.23439
|
||
|
36 8PY 0.00000 0.00000 0.31298 0.00000 0.00000
|
||
|
37 8PZ -0.06208 0.00000 0.00000 0.14592 0.00000
|
||
|
38 9PX 0.00000 0.02772 0.00000 0.00000 0.02115
|
||
|
39 9PY 0.00000 0.00000 0.02772 0.00000 0.00000
|
||
|
40 9PZ 0.00026 0.00000 0.00000 -0.00079 0.00000
|
||
|
41 10D 0 0.01222 0.00000 0.00000 -0.02959 0.00000
|
||
|
42 10D+1 0.00000 -0.00554 0.00000 0.00000 -0.00345
|
||
|
43 10D-1 0.00000 0.00000 -0.00554 0.00000 0.00000
|
||
|
44 10D+2 0.00000 0.00000 0.00066 0.00000 0.00000
|
||
|
45 10D-2 0.00000 0.00066 0.00000 0.00000 0.00052
|
||
|
46 11D 0 0.00367 0.00000 0.00000 -0.00723 0.00000
|
||
|
47 11D+1 0.00000 -0.00487 0.00000 0.00000 -0.00351
|
||
|
48 11D-1 0.00000 0.00000 -0.00487 0.00000 0.00000
|
||
|
49 11D+2 0.00000 0.00000 0.00051 0.00000 0.00000
|
||
|
50 11D-2 0.00000 0.00051 0.00000 0.00000 0.00053
|
||
|
51 3 H 1S -0.00937 0.00000 -0.03299 0.02383 0.00000
|
||
|
52 2S -0.00919 0.00000 -0.08479 0.02067 0.00000
|
||
|
53 3S 0.00028 0.00000 -0.00860 -0.00088 0.00000
|
||
|
54 4PX 0.00000 -0.00033 0.00000 0.00000 -0.00064
|
||
|
55 4PY 0.00034 0.00000 -0.00013 -0.00098 0.00000
|
||
|
56 4PZ 0.00167 0.00000 -0.00127 -0.00380 0.00000
|
||
|
57 5PX 0.00000 0.00298 0.00000 0.00000 0.00254
|
||
|
58 5PY 0.00159 0.00000 0.01655 -0.00360 0.00000
|
||
|
59 5PZ -0.00476 0.00000 -0.00624 0.01160 0.00000
|
||
|
60 4 H 1S -0.00937 -0.02857 0.01649 0.02383 -0.03099
|
||
|
61 2S -0.00919 -0.07343 0.04239 0.02067 -0.06037
|
||
|
62 3S 0.00028 -0.00745 0.00430 -0.00088 -0.00630
|
||
|
63 4PX 0.00030 -0.00018 -0.00008 -0.00085 0.00021
|
||
|
64 4PY -0.00017 -0.00008 -0.00028 0.00049 -0.00049
|
||
|
65 4PZ 0.00167 -0.00110 0.00064 -0.00380 -0.00108
|
||
|
66 5PX 0.00137 0.01316 -0.00588 -0.00312 0.01059
|
||
|
67 5PY -0.00079 -0.00588 0.00637 0.00180 -0.00464
|
||
|
68 5PZ -0.00476 -0.00540 0.00312 0.01160 -0.00414
|
||
|
69 5 H 1S -0.00937 0.02857 0.01649 0.02383 0.03099
|
||
|
70 2S -0.00919 0.07343 0.04239 0.02067 0.06037
|
||
|
71 3S 0.00028 0.00745 0.00430 -0.00088 0.00630
|
||
|
72 4PX -0.00030 -0.00018 0.00008 0.00085 0.00021
|
||
|
73 4PY -0.00017 0.00008 -0.00028 0.00049 0.00049
|
||
|
74 4PZ 0.00167 0.00110 0.00064 -0.00380 0.00108
|
||
|
75 5PX -0.00137 0.01316 0.00588 0.00312 0.01059
|
||
|
76 5PY -0.00079 0.00588 0.00637 0.00180 0.00464
|
||
|
77 5PZ -0.00476 0.00540 0.00312 0.01160 0.00414
|
||
|
36 37 38 39 40
|
||
|
36 8PY 0.23439
|
||
|
37 8PZ 0.00000 0.08016
|
||
|
38 9PX 0.00000 0.00000 0.00207
|
||
|
39 9PY 0.02115 0.00000 0.00000 0.00207
|
||
|
40 9PZ 0.00000 -0.00038 0.00000 0.00000 0.00008
|
||
|
41 10D 0 0.00000 -0.01597 0.00000 0.00000 0.00023
|
||
|
42 10D+1 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
43 10D-1 -0.00345 0.00000 0.00000 -0.00001 0.00000
|
||
|
44 10D+2 0.00052 0.00000 0.00000 0.00006 0.00000
|
||
|
45 10D-2 0.00000 0.00000 0.00006 0.00000 0.00000
|
||
|
46 11D 0 0.00000 -0.00408 0.00000 0.00000 0.00011
|
||
|
47 11D+1 0.00000 0.00000 -0.00025 0.00000 0.00000
|
||
|
48 11D-1 -0.00351 0.00000 0.00000 -0.00025 0.00000
|
||
|
49 11D+2 0.00053 0.00000 0.00000 0.00011 0.00000
|
||
|
50 11D-2 0.00000 0.00000 0.00011 0.00000 0.00000
|
||
|
51 3 H 1S -0.03578 0.01758 0.00000 -0.00798 0.00159
|
||
|
52 2S -0.06971 0.01304 0.00000 -0.00895 0.00017
|
||
|
53 3S -0.00727 -0.00037 0.00000 -0.00101 0.00000
|
||
|
54 4PX 0.00000 0.00000 -0.00023 0.00000 0.00000
|
||
|
55 4PY 0.00050 -0.00108 0.00000 0.00030 -0.00021
|
||
|
56 4PZ -0.00124 -0.00202 0.00000 -0.00024 0.00006
|
||
|
57 5PX 0.00000 0.00000 0.00036 0.00000 0.00000
|
||
|
58 5PY 0.01327 -0.00235 0.00000 0.00157 -0.00006
|
||
|
59 5PZ -0.00478 0.00643 0.00000 -0.00048 -0.00008
|
||
|
60 4 H 1S 0.01789 0.01758 -0.00691 0.00399 0.00159
|
||
|
61 2S 0.03486 0.01304 -0.00775 0.00447 0.00017
|
||
|
62 3S 0.00363 -0.00037 -0.00088 0.00051 0.00000
|
||
|
63 4PX -0.00049 -0.00093 0.00017 -0.00023 -0.00018
|
||
|
64 4PY -0.00036 0.00054 -0.00023 -0.00010 0.00010
|
||
|
65 4PZ 0.00062 -0.00202 -0.00020 0.00012 0.00006
|
||
|
66 5PX -0.00464 -0.00204 0.00127 -0.00052 -0.00005
|
||
|
67 5PY 0.00523 0.00118 -0.00052 0.00067 0.00003
|
||
|
68 5PZ 0.00239 0.00643 -0.00041 0.00024 -0.00008
|
||
|
69 5 H 1S 0.01789 0.01758 0.00691 0.00399 0.00159
|
||
|
70 2S 0.03486 0.01304 0.00775 0.00447 0.00017
|
||
|
71 3S 0.00363 -0.00037 0.00088 0.00051 0.00000
|
||
|
72 4PX 0.00049 0.00093 0.00017 0.00023 0.00018
|
||
|
73 4PY -0.00036 0.00054 0.00023 -0.00010 0.00010
|
||
|
74 4PZ 0.00062 -0.00202 0.00020 0.00012 0.00006
|
||
|
75 5PX 0.00464 0.00204 0.00127 0.00052 0.00005
|
||
|
76 5PY 0.00523 0.00118 0.00052 0.00067 0.00003
|
||
|
77 5PZ 0.00239 0.00643 0.00041 0.00024 -0.00008
|
||
|
41 42 43 44 45
|
||
|
41 10D 0 0.00354
|
||
|
42 10D+1 0.00000 0.00059
|
||
|
43 10D-1 0.00000 0.00000 0.00059
|
||
|
44 10D+2 0.00000 0.00000 0.00001 0.00000
|
||
|
45 10D-2 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
46 11D 0 0.00097 0.00000 0.00000 0.00000 0.00000
|
||
|
47 11D+1 0.00000 0.00016 0.00000 0.00000 0.00000
|
||
|
48 11D-1 0.00000 0.00000 0.00016 0.00000 0.00000
|
||
|
49 11D+2 0.00000 0.00000 0.00010 0.00000 0.00000
|
||
|
50 11D-2 0.00000 0.00010 0.00000 0.00000 0.00000
|
||
|
51 3 H 1S 0.00013 0.00000 -0.00804 -0.00036 0.00000
|
||
|
52 2S -0.00198 0.00000 -0.00377 -0.00031 0.00000
|
||
|
53 3S 0.00009 0.00000 -0.00053 -0.00004 0.00000
|
||
|
54 4PX 0.00000 -0.00030 0.00000 0.00000 -0.00001
|
||
|
55 4PY -0.00025 0.00000 0.00046 0.00002 0.00000
|
||
|
56 4PZ 0.00051 0.00000 -0.00020 -0.00001 0.00000
|
||
|
57 5PX 0.00000 0.00021 0.00000 0.00000 0.00001
|
||
|
58 5PY 0.00030 0.00000 0.00048 0.00005 0.00000
|
||
|
59 5PZ -0.00138 0.00000 -0.00001 -0.00001 0.00000
|
||
|
60 4 H 1S 0.00013 -0.00696 0.00402 0.00018 -0.00031
|
||
|
61 2S -0.00198 -0.00327 0.00189 0.00015 -0.00027
|
||
|
62 3S 0.00009 -0.00046 0.00027 0.00002 -0.00003
|
||
|
63 4PX -0.00021 0.00027 -0.00033 -0.00001 0.00001
|
||
|
64 4PY 0.00012 -0.00033 -0.00011 0.00000 -0.00001
|
||
|
65 4PZ 0.00051 -0.00018 0.00010 0.00000 -0.00001
|
||
|
66 5PX 0.00026 0.00041 -0.00012 -0.00002 0.00004
|
||
|
67 5PY -0.00015 -0.00012 0.00027 0.00002 -0.00002
|
||
|
68 5PZ -0.00138 -0.00001 0.00001 0.00001 -0.00001
|
||
|
69 5 H 1S 0.00013 0.00696 0.00402 0.00018 0.00031
|
||
|
70 2S -0.00198 0.00327 0.00189 0.00015 0.00027
|
||
|
71 3S 0.00009 0.00046 0.00027 0.00002 0.00003
|
||
|
72 4PX 0.00021 0.00027 0.00033 0.00001 0.00001
|
||
|
73 4PY 0.00012 0.00033 -0.00011 0.00000 0.00001
|
||
|
74 4PZ 0.00051 0.00018 0.00010 0.00000 0.00001
|
||
|
75 5PX -0.00026 0.00041 0.00012 0.00002 0.00004
|
||
|
76 5PY -0.00015 0.00012 0.00027 0.00002 0.00002
|
||
|
77 5PZ -0.00138 0.00001 0.00001 0.00001 0.00001
|
||
|
46 47 48 49 50
|
||
|
46 11D 0 0.00035
|
||
|
47 11D+1 0.00000 0.00008
|
||
|
48 11D-1 0.00000 0.00000 0.00008
|
||
|
49 11D+2 0.00000 0.00000 0.00001 0.00002
|
||
|
50 11D-2 0.00000 0.00001 0.00000 0.00000 0.00002
|
||
|
51 3 H 1S 0.00074 0.00000 -0.00124 -0.00183 0.00000
|
||
|
52 2S -0.00054 0.00000 0.00005 -0.00114 0.00000
|
||
|
53 3S 0.00001 0.00000 -0.00002 -0.00015 0.00000
|
||
|
54 4PX 0.00000 -0.00005 0.00000 0.00000 -0.00006
|
||
|
55 4PY -0.00016 0.00000 0.00009 0.00010 0.00000
|
||
|
56 4PZ 0.00016 0.00000 -0.00003 -0.00005 0.00000
|
||
|
57 5PX 0.00000 0.00001 0.00000 0.00000 0.00006
|
||
|
58 5PY 0.00007 0.00000 -0.00006 0.00017 0.00000
|
||
|
59 5PZ -0.00039 0.00000 0.00005 -0.00003 0.00000
|
||
|
60 4 H 1S 0.00074 -0.00107 0.00062 0.00091 -0.00158
|
||
|
61 2S -0.00054 0.00004 -0.00002 0.00057 -0.00098
|
||
|
62 3S 0.00001 -0.00002 0.00001 0.00007 -0.00013
|
||
|
63 4PX -0.00014 0.00005 -0.00006 -0.00007 0.00006
|
||
|
64 4PY 0.00008 -0.00006 -0.00002 -0.00002 -0.00007
|
||
|
65 4PZ 0.00016 -0.00002 0.00001 0.00002 -0.00004
|
||
|
66 5PX 0.00006 -0.00004 0.00003 -0.00005 0.00014
|
||
|
67 5PY -0.00004 0.00003 -0.00001 0.00008 -0.00005
|
||
|
68 5PZ -0.00039 0.00005 -0.00003 0.00001 -0.00002
|
||
|
69 5 H 1S 0.00074 0.00107 0.00062 0.00091 0.00158
|
||
|
70 2S -0.00054 -0.00004 -0.00002 0.00057 0.00098
|
||
|
71 3S 0.00001 0.00002 0.00001 0.00007 0.00013
|
||
|
72 4PX 0.00014 0.00005 0.00006 0.00007 0.00006
|
||
|
73 4PY 0.00008 0.00006 -0.00002 -0.00002 0.00007
|
||
|
74 4PZ 0.00016 0.00002 0.00001 0.00002 0.00004
|
||
|
75 5PX -0.00006 -0.00004 -0.00003 0.00005 0.00014
|
||
|
76 5PY -0.00004 -0.00003 -0.00001 0.00008 0.00005
|
||
|
77 5PZ -0.00039 -0.00005 -0.00003 0.00001 0.00002
|
||
|
51 52 53 54 55
|
||
|
51 3 H 1S 0.19206
|
||
|
52 2S 0.09977 0.06859
|
||
|
53 3S 0.01152 0.00795 0.00100
|
||
|
54 4PX 0.00000 0.00000 0.00000 0.00018
|
||
|
55 4PY -0.01349 -0.00567 -0.00060 0.00000 0.00114
|
||
|
56 4PZ 0.00447 0.00221 0.00031 0.00000 -0.00032
|
||
|
57 5PX 0.00000 0.00000 0.00000 -0.00015 0.00000
|
||
|
58 5PY -0.01579 -0.01103 -0.00123 0.00000 0.00095
|
||
|
59 5PZ 0.00285 0.00326 0.00023 0.00000 -0.00008
|
||
|
60 4 H 1S -0.01991 -0.03037 -0.00536 0.00431 -0.00237
|
||
|
61 2S -0.03037 -0.02650 -0.00382 0.00254 0.00072
|
||
|
62 3S -0.00536 -0.00382 -0.00048 0.00033 0.00025
|
||
|
63 4PX 0.00010 0.00189 0.00038 -0.00015 0.00036
|
||
|
64 4PY 0.00492 0.00184 0.00017 0.00019 -0.00047
|
||
|
65 4PZ -0.00110 -0.00131 -0.00014 0.00011 -0.00003
|
||
|
66 5PX 0.00099 0.00208 0.00034 -0.00035 0.00013
|
||
|
67 5PY -0.00482 -0.00412 -0.00057 0.00012 0.00014
|
||
|
68 5PZ -0.00020 0.00003 -0.00014 0.00005 0.00004
|
||
|
69 5 H 1S -0.01991 -0.03037 -0.00536 -0.00431 -0.00237
|
||
|
70 2S -0.03037 -0.02650 -0.00382 -0.00254 0.00072
|
||
|
71 3S -0.00536 -0.00382 -0.00048 -0.00033 0.00025
|
||
|
72 4PX -0.00010 -0.00189 -0.00038 -0.00015 -0.00036
|
||
|
73 4PY 0.00492 0.00184 0.00017 -0.00019 -0.00047
|
||
|
74 4PZ -0.00110 -0.00131 -0.00014 -0.00011 -0.00003
|
||
|
75 5PX -0.00099 -0.00208 -0.00034 -0.00035 -0.00013
|
||
|
76 5PY -0.00482 -0.00412 -0.00057 -0.00012 0.00014
|
||
|
77 5PZ -0.00020 0.00003 -0.00014 -0.00005 0.00004
|
||
|
56 57 58 59 60
|
||
|
56 4PZ 0.00019
|
||
|
57 5PX 0.00000 0.00014
|
||
|
58 5PY -0.00034 0.00000 0.00183
|
||
|
59 5PZ -0.00014 0.00000 -0.00056 0.00068
|
||
|
60 4 H 1S -0.00110 -0.00368 0.00326 -0.00020 0.19206
|
||
|
61 2S -0.00131 -0.00253 0.00386 0.00003 0.09977
|
||
|
62 3S -0.00014 -0.00032 0.00058 -0.00014 0.01152
|
||
|
63 4PX 0.00003 0.00012 -0.00014 0.00006 -0.01168
|
||
|
64 4PY 0.00011 -0.00016 -0.00034 0.00003 0.00675
|
||
|
65 4PZ 0.00004 -0.00010 0.00018 -0.00022 0.00447
|
||
|
66 5PX 0.00011 0.00037 -0.00029 -0.00004 -0.01367
|
||
|
67 5PY -0.00017 -0.00013 0.00061 -0.00006 0.00789
|
||
|
68 5PZ -0.00022 -0.00008 0.00000 0.00052 0.00285
|
||
|
69 5 H 1S -0.00110 0.00368 0.00326 -0.00020 -0.01991
|
||
|
70 2S -0.00131 0.00253 0.00386 0.00003 -0.03037
|
||
|
71 3S -0.00014 0.00032 0.00058 -0.00014 -0.00536
|
||
|
72 4PX -0.00003 0.00012 0.00014 -0.00006 0.00421
|
||
|
73 4PY 0.00011 0.00016 -0.00034 0.00003 -0.00255
|
||
|
74 4PZ 0.00004 0.00010 0.00018 -0.00022 -0.00110
|
||
|
75 5PX -0.00011 0.00037 0.00029 0.00004 -0.00467
|
||
|
76 5PY -0.00017 0.00013 0.00061 -0.00006 0.00155
|
||
|
77 5PZ -0.00022 0.00008 0.00000 0.00052 -0.00020
|
||
|
61 62 63 64 65
|
||
|
61 2S 0.06859
|
||
|
62 3S 0.00795 0.00100
|
||
|
63 4PX -0.00491 -0.00052 0.00090
|
||
|
64 4PY 0.00283 0.00030 -0.00042 0.00042
|
||
|
65 4PZ 0.00221 0.00031 -0.00028 0.00016 0.00019
|
||
|
66 5PX -0.00955 -0.00107 0.00068 -0.00047 -0.00030
|
||
|
67 5PY 0.00552 0.00062 -0.00047 0.00013 0.00017
|
||
|
68 5PZ 0.00326 0.00023 -0.00007 0.00004 -0.00014
|
||
|
69 5 H 1S -0.03037 -0.00536 -0.00421 -0.00255 -0.00110
|
||
|
70 2S -0.02650 -0.00382 -0.00064 -0.00256 -0.00131
|
||
|
71 3S -0.00382 -0.00048 0.00005 -0.00041 -0.00014
|
||
|
72 4PX 0.00064 -0.00005 -0.00063 0.00008 0.00008
|
||
|
73 4PY -0.00256 -0.00041 -0.00008 0.00000 -0.00008
|
||
|
74 4PZ -0.00131 -0.00014 -0.00008 -0.00008 0.00004
|
||
|
75 5PX -0.00461 -0.00066 -0.00009 -0.00027 -0.00020
|
||
|
76 5PY 0.00026 -0.00001 -0.00028 -0.00012 0.00000
|
||
|
77 5PZ 0.00003 -0.00014 0.00001 -0.00006 -0.00022
|
||
|
66 67 68 69 70
|
||
|
66 5PX 0.00141
|
||
|
67 5PY -0.00073 0.00056
|
||
|
68 5PZ -0.00049 0.00028 0.00068
|
||
|
69 5 H 1S 0.00467 0.00155 -0.00020 0.19206
|
||
|
70 2S 0.00461 0.00026 0.00003 0.09977 0.06859
|
||
|
71 3S 0.00066 -0.00001 -0.00014 0.01152 0.00795
|
||
|
72 4PX -0.00009 0.00028 -0.00001 0.01168 0.00491
|
||
|
73 4PY 0.00027 -0.00012 -0.00006 0.00675 0.00283
|
||
|
74 4PZ 0.00020 0.00000 -0.00022 0.00447 0.00221
|
||
|
75 5PX 0.00073 -0.00008 -0.00004 0.01367 0.00955
|
||
|
76 5PY 0.00008 0.00025 0.00007 0.00789 0.00552
|
||
|
77 5PZ 0.00004 0.00007 0.00052 0.00285 0.00326
|
||
|
71 72 73 74 75
|
||
|
71 3S 0.00100
|
||
|
72 4PX 0.00052 0.00090
|
||
|
73 4PY 0.00030 0.00042 0.00042
|
||
|
74 4PZ 0.00031 0.00028 0.00016 0.00019
|
||
|
75 5PX 0.00107 0.00068 0.00047 0.00030 0.00141
|
||
|
76 5PY 0.00062 0.00047 0.00013 0.00017 0.00073
|
||
|
77 5PZ 0.00023 0.00007 0.00004 -0.00014 0.00049
|
||
|
76 77
|
||
|
76 5PY 0.00056
|
||
|
77 5PZ 0.00028 0.00068
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 C 1S 2.06037
|
||
|
2 2S -0.02112 0.29398
|
||
|
3 3S -0.02547 0.13424 0.12748
|
||
|
4 4S -0.00225 0.00852 0.01098 0.00289
|
||
|
5 5PX 0.00000 0.00000 0.00000 0.00000 0.40267
|
||
|
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PX 0.00000 0.00000 0.00000 0.00000 0.07390
|
||
|
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PX 0.00000 0.00000 0.00000 0.00000 -0.00113
|
||
|
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 Cl 1S 0.00000 0.00000 -0.00002 0.00007 0.00000
|
||
|
25 2S 0.00000 -0.00001 0.00059 -0.00193 0.00000
|
||
|
26 3S 0.00000 -0.00052 -0.00247 0.00531 0.00000
|
||
|
27 4S 0.00047 -0.00552 -0.01826 0.01012 0.00000
|
||
|
28 5S 0.00108 -0.00843 -0.01759 -0.00152 0.00000
|
||
|
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
30 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 6PZ 0.00000 -0.00021 -0.00155 -0.00007 0.00000
|
||
|
32 7PX 0.00000 0.00000 0.00000 0.00000 -0.00078
|
||
|
33 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 7PZ -0.00032 0.01046 0.03434 0.00119 0.00000
|
||
|
35 8PX 0.00000 0.00000 0.00000 0.00000 -0.00579
|
||
|
36 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 8PZ -0.00121 0.01473 0.04662 0.00231 0.00000
|
||
|
38 9PX 0.00000 0.00000 0.00000 0.00000 -0.00168
|
||
|
39 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 9PZ 0.00027 -0.00217 -0.00208 -0.00035 0.00000
|
||
|
41 10D 0 -0.00012 0.00300 0.00295 0.00005 0.00000
|
||
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00149
|
||
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 11D 0 -0.00030 0.00363 0.00281 0.00010 0.00000
|
||
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00094
|
||
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 3 H 1S -0.00386 0.05255 0.03032 0.00278 0.00000
|
||
|
52 2S 0.00035 0.01317 0.00219 -0.00052 0.00000
|
||
|
53 3S 0.00006 0.00034 0.00051 -0.00005 0.00000
|
||
|
54 4PX 0.00000 0.00000 0.00000 0.00000 0.00266
|
||
|
55 4PY -0.00094 0.00763 0.00220 0.00007 0.00000
|
||
|
56 4PZ -0.00009 0.00067 0.00034 0.00001 0.00000
|
||
|
57 5PX 0.00000 0.00000 0.00000 0.00000 -0.00305
|
||
|
58 5PY 0.00014 0.00417 0.00104 0.00000 0.00000
|
||
|
59 5PZ 0.00025 -0.00098 -0.00158 -0.00009 0.00000
|
||
|
60 4 H 1S -0.00386 0.05255 0.03032 0.00278 0.09441
|
||
|
61 2S 0.00035 0.01317 0.00219 -0.00052 0.02946
|
||
|
62 3S 0.00006 0.00034 0.00051 -0.00005 0.00063
|
||
|
63 4PX -0.00070 0.00572 0.00165 0.00005 0.00215
|
||
|
64 4PY -0.00023 0.00191 0.00055 0.00002 0.00320
|
||
|
65 4PZ -0.00009 0.00067 0.00034 0.00001 0.00125
|
||
|
66 5PX 0.00011 0.00313 0.00078 0.00000 -0.00255
|
||
|
67 5PY 0.00004 0.00104 0.00026 0.00000 0.00094
|
||
|
68 5PZ 0.00025 -0.00098 -0.00158 -0.00009 0.00027
|
||
|
69 5 H 1S -0.00386 0.05255 0.03032 0.00278 0.09441
|
||
|
70 2S 0.00035 0.01317 0.00219 -0.00052 0.02946
|
||
|
71 3S 0.00006 0.00034 0.00051 -0.00005 0.00063
|
||
|
72 4PX -0.00070 0.00572 0.00165 0.00005 0.00215
|
||
|
73 4PY -0.00023 0.00191 0.00055 0.00002 0.00320
|
||
|
74 4PZ -0.00009 0.00067 0.00034 0.00001 0.00125
|
||
|
75 5PX 0.00011 0.00313 0.00078 0.00000 -0.00255
|
||
|
76 5PY 0.00004 0.00104 0.00026 0.00000 0.00094
|
||
|
77 5PZ 0.00025 -0.00098 -0.00158 -0.00009 0.00027
|
||
|
6 7 8 9 10
|
||
|
6 5PY 0.40267
|
||
|
7 5PZ 0.00000 0.25975
|
||
|
8 6PX 0.00000 0.00000 0.05025
|
||
|
9 6PY 0.07390 0.00000 0.00000 0.05025
|
||
|
10 6PZ 0.00000 0.08344 0.00000 0.00000 0.11189
|
||
|
11 7PX 0.00000 0.00000 -0.00139 0.00000 0.00000
|
||
|
12 7PY -0.00113 0.00000 0.00000 -0.00139 0.00000
|
||
|
13 7PZ 0.00000 0.00196 0.00000 0.00000 0.00634
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 Cl 1S 0.00000 0.00001 0.00000 0.00000 -0.00027
|
||
|
25 2S 0.00000 -0.00028 0.00000 0.00000 0.00848
|
||
|
26 3S 0.00000 0.00556 0.00000 0.00000 -0.01312
|
||
|
27 4S 0.00000 0.00037 0.00000 0.00000 -0.04759
|
||
|
28 5S 0.00000 -0.00399 0.00000 0.00000 -0.01371
|
||
|
29 6PX 0.00000 0.00000 -0.00018 0.00000 0.00000
|
||
|
30 6PY 0.00001 0.00000 0.00000 -0.00018 0.00000
|
||
|
31 6PZ 0.00000 -0.00160 0.00000 0.00000 -0.00363
|
||
|
32 7PX 0.00000 0.00000 0.00497 0.00000 0.00000
|
||
|
33 7PY -0.00078 0.00000 0.00000 0.00497 0.00000
|
||
|
34 7PZ 0.00000 0.05779 0.00000 0.00000 0.06353
|
||
|
35 8PX 0.00000 0.00000 0.00627 0.00000 0.00000
|
||
|
36 8PY -0.00579 0.00000 0.00000 0.00627 0.00000
|
||
|
37 8PZ 0.00000 0.04710 0.00000 0.00000 0.04306
|
||
|
38 9PX 0.00000 0.00000 -0.00117 0.00000 0.00000
|
||
|
39 9PY -0.00168 0.00000 0.00000 -0.00117 0.00000
|
||
|
40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
41 10D 0 0.00000 0.00729 0.00000 0.00000 0.00181
|
||
|
42 10D+1 0.00000 0.00000 0.00114 0.00000 0.00000
|
||
|
43 10D-1 0.00149 0.00000 0.00000 0.00114 0.00000
|
||
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 11D 0 0.00000 0.00186 0.00000 0.00000 -0.00004
|
||
|
47 11D+1 0.00000 0.00000 0.00084 0.00000 0.00000
|
||
|
48 11D-1 0.00094 0.00000 0.00000 0.00084 0.00000
|
||
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 3 H 1S 0.12588 0.01113 0.00000 0.06096 0.00589
|
||
|
52 2S 0.03929 0.00294 0.00000 0.03055 0.00347
|
||
|
53 3S 0.00084 0.00000 0.00000 0.00117 -0.00004
|
||
|
54 4PX 0.00000 0.00000 0.00121 0.00000 0.00000
|
||
|
55 4PY 0.00624 0.00159 0.00000 -0.00008 0.00022
|
||
|
56 4PZ 0.00166 0.00062 0.00000 0.00027 0.00082
|
||
|
57 5PX 0.00000 0.00000 -0.00230 0.00000 0.00000
|
||
|
58 5PY -0.00114 0.00078 0.00000 -0.00267 0.00051
|
||
|
59 5PZ 0.00036 -0.00437 0.00000 0.00011 -0.00711
|
||
|
60 4 H 1S 0.03147 0.01113 0.04572 0.01524 0.00589
|
||
|
61 2S 0.00982 0.00294 0.02291 0.00764 0.00347
|
||
|
62 3S 0.00021 0.00000 0.00088 0.00029 -0.00004
|
||
|
63 4PX 0.00320 0.00119 -0.00030 0.00054 0.00016
|
||
|
64 4PY 0.00036 0.00040 0.00054 0.00034 0.00005
|
||
|
65 4PZ 0.00042 0.00062 0.00020 0.00007 0.00082
|
||
|
66 5PX 0.00094 0.00059 -0.00297 0.00039 0.00039
|
||
|
67 5PY -0.00351 0.00020 0.00039 -0.00278 0.00013
|
||
|
68 5PZ 0.00009 -0.00437 0.00008 0.00003 -0.00711
|
||
|
69 5 H 1S 0.03147 0.01113 0.04572 0.01524 0.00589
|
||
|
70 2S 0.00982 0.00294 0.02291 0.00764 0.00347
|
||
|
71 3S 0.00021 0.00000 0.00088 0.00029 -0.00004
|
||
|
72 4PX 0.00320 0.00119 -0.00030 0.00054 0.00016
|
||
|
73 4PY 0.00036 0.00040 0.00054 0.00034 0.00005
|
||
|
74 4PZ 0.00042 0.00062 0.00020 0.00007 0.00082
|
||
|
75 5PX 0.00094 0.00059 -0.00297 0.00039 0.00039
|
||
|
76 5PY -0.00351 0.00020 0.00039 -0.00278 0.00013
|
||
|
77 5PZ 0.00009 -0.00437 0.00008 0.00003 -0.00711
|
||
|
11 12 13 14 15
|
||
|
11 7PX 0.00017
|
||
|
12 7PY 0.00000 0.00017
|
||
|
13 7PZ 0.00000 0.00000 0.00126
|
||
|
14 8D 0 0.00000 0.00000 0.00000 0.00410
|
||
|
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00134
|
||
|
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00012 0.00000
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00010
|
||
|
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 2 Cl 1S 0.00000 0.00000 -0.00001 0.00001 0.00000
|
||
|
25 2S 0.00000 0.00000 0.00032 -0.00024 0.00000
|
||
|
26 3S 0.00000 0.00000 -0.00108 0.00251 0.00000
|
||
|
27 4S 0.00000 0.00000 -0.00447 0.00141 0.00000
|
||
|
28 5S 0.00000 0.00000 -0.00245 -0.00017 0.00000
|
||
|
29 6PX -0.00002 0.00000 0.00000 0.00000 -0.00008
|
||
|
30 6PY 0.00000 -0.00002 0.00000 0.00000 0.00000
|
||
|
31 6PZ 0.00000 0.00000 0.00001 -0.00053 0.00000
|
||
|
32 7PX 0.00059 0.00000 0.00000 0.00000 0.00308
|
||
|
33 7PY 0.00000 0.00059 0.00000 0.00000 0.00000
|
||
|
34 7PZ 0.00000 0.00000 -0.00036 0.01042 0.00000
|
||
|
35 8PX 0.00175 0.00000 0.00000 0.00000 0.00413
|
||
|
36 8PY 0.00000 0.00175 0.00000 0.00000 0.00000
|
||
|
37 8PZ 0.00000 0.00000 -0.00128 0.00211 0.00000
|
||
|
38 9PX 0.00047 0.00000 0.00000 0.00000 0.00012
|
||
|
39 9PY 0.00000 0.00047 0.00000 0.00000 0.00000
|
||
|
40 9PZ 0.00000 0.00000 0.00008 0.00001 0.00000
|
||
|
41 10D 0 0.00000 0.00000 -0.00007 0.00118 0.00000
|
||
|
42 10D+1 -0.00001 0.00000 0.00000 0.00000 -0.00001
|
||
|
43 10D-1 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 11D 0 0.00000 0.00000 -0.00009 0.00004 0.00000
|
||
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00008
|
||
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 3 H 1S 0.00000 -0.00148 -0.00013 0.00104 0.00000
|
||
|
52 2S 0.00000 -0.00190 0.00014 0.00014 0.00000
|
||
|
53 3S 0.00000 -0.00017 -0.00001 0.00000 0.00000
|
||
|
54 4PX -0.00002 0.00000 0.00000 0.00000 0.00004
|
||
|
55 4PY 0.00000 0.00003 0.00000 -0.00001 0.00000
|
||
|
56 4PZ 0.00000 0.00000 0.00005 -0.00015 0.00000
|
||
|
57 5PX 0.00012 0.00000 0.00000 0.00000 -0.00003
|
||
|
58 5PY 0.00000 0.00030 0.00001 -0.00008 0.00000
|
||
|
59 5PZ 0.00000 -0.00001 -0.00058 0.00020 0.00000
|
||
|
60 4 H 1S -0.00111 -0.00037 -0.00013 0.00104 0.00154
|
||
|
61 2S -0.00143 -0.00048 0.00014 0.00014 0.00032
|
||
|
62 3S -0.00013 -0.00004 -0.00001 0.00000 0.00000
|
||
|
63 4PX 0.00002 0.00000 0.00000 -0.00001 0.00002
|
||
|
64 4PY 0.00000 -0.00001 0.00000 0.00000 0.00004
|
||
|
65 4PZ 0.00000 0.00000 0.00005 -0.00015 -0.00007
|
||
|
66 5PX 0.00026 -0.00001 0.00000 -0.00006 -0.00004
|
||
|
67 5PY -0.00001 0.00017 0.00000 -0.00002 0.00002
|
||
|
68 5PZ 0.00000 0.00000 -0.00058 0.00020 -0.00008
|
||
|
69 5 H 1S -0.00111 -0.00037 -0.00013 0.00104 0.00154
|
||
|
70 2S -0.00143 -0.00048 0.00014 0.00014 0.00032
|
||
|
71 3S -0.00013 -0.00004 -0.00001 0.00000 0.00000
|
||
|
72 4PX 0.00002 0.00000 0.00000 -0.00001 0.00002
|
||
|
73 4PY 0.00000 -0.00001 0.00000 0.00000 0.00004
|
||
|
74 4PZ 0.00000 0.00000 0.00005 -0.00015 -0.00007
|
||
|
75 5PX 0.00026 -0.00001 0.00000 -0.00006 -0.00004
|
||
|
76 5PY -0.00001 0.00017 0.00000 -0.00002 0.00002
|
||
|
77 5PZ 0.00000 0.00000 -0.00058 0.00020 -0.00008
|
||
|
16 17 18 19 20
|
||
|
16 8D-1 0.00134
|
||
|
17 8D+2 0.00000 0.00125
|
||
|
18 8D-2 0.00000 0.00000 0.00125
|
||
|
19 9D 0 0.00000 0.00000 0.00000 0.00101
|
||
|
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00018
|
||
|
21 9D-1 0.00010 0.00000 0.00000 0.00000 0.00000
|
||
|
22 9D+2 0.00000 -0.00058 0.00000 0.00000 0.00000
|
||
|
23 9D-2 0.00000 0.00000 -0.00058 0.00000 0.00000
|
||
|
24 2 Cl 1S 0.00000 0.00000 0.00000 -0.00017 0.00000
|
||
|
25 2S 0.00000 0.00000 0.00000 0.00471 0.00000
|
||
|
26 3S 0.00000 0.00000 0.00000 -0.00819 0.00000
|
||
|
27 4S 0.00000 0.00000 0.00000 -0.01124 0.00000
|
||
|
28 5S 0.00000 0.00000 0.00000 -0.00051 0.00000
|
||
|
29 6PX 0.00000 0.00000 0.00000 0.00000 -0.00021
|
||
|
30 6PY -0.00008 0.00000 0.00000 0.00000 0.00000
|
||
|
31 6PZ 0.00000 0.00000 0.00000 -0.00014 0.00000
|
||
|
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00276
|
||
|
33 7PY 0.00308 0.00000 0.00000 0.00000 0.00000
|
||
|
34 7PZ 0.00000 0.00000 0.00000 0.00171 0.00000
|
||
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00346
|
||
|
36 8PY 0.00413 0.00000 0.00000 0.00000 0.00000
|
||
|
37 8PZ 0.00000 0.00000 0.00000 -0.00035 0.00000
|
||
|
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00011
|
||
|
39 9PY 0.00012 0.00000 0.00000 0.00000 0.00000
|
||
|
40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 10D 0 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00008
|
||
|
43 10D-1 -0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 11D 0 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00006
|
||
|
48 11D-1 0.00008 0.00000 0.00000 0.00000 0.00000
|
||
|
49 11D+2 0.00000 0.00003 0.00000 0.00000 0.00000
|
||
|
50 11D-2 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
51 3 H 1S 0.00205 0.00594 0.00000 -0.00031 0.00000
|
||
|
52 2S 0.00043 0.00072 0.00000 -0.00007 0.00000
|
||
|
53 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 4PX 0.00000 0.00000 -0.00028 0.00000 -0.00002
|
||
|
55 4PY 0.00008 0.00008 0.00000 0.00004 0.00000
|
||
|
56 4PZ -0.00009 0.00008 0.00000 -0.00003 0.00000
|
||
|
57 5PX 0.00000 0.00000 0.00012 0.00000 0.00001
|
||
|
58 5PY -0.00002 -0.00021 0.00000 0.00005 0.00000
|
||
|
59 5PZ -0.00011 0.00001 0.00000 0.00007 0.00000
|
||
|
60 4 H 1S 0.00051 0.00149 0.00446 -0.00031 -0.00062
|
||
|
61 2S 0.00011 0.00018 0.00054 -0.00007 -0.00008
|
||
|
62 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 4PX 0.00004 -0.00011 0.00010 0.00003 0.00001
|
||
|
64 4PY 0.00001 -0.00009 -0.00011 0.00001 -0.00001
|
||
|
65 4PZ -0.00002 0.00002 0.00006 -0.00003 0.00002
|
||
|
66 5PX 0.00002 -0.00007 -0.00005 0.00004 0.00000
|
||
|
67 5PY -0.00004 0.00011 -0.00007 0.00001 0.00000
|
||
|
68 5PZ -0.00003 0.00000 0.00001 0.00007 -0.00003
|
||
|
69 5 H 1S 0.00051 0.00149 0.00446 -0.00031 -0.00062
|
||
|
70 2S 0.00011 0.00018 0.00054 -0.00007 -0.00008
|
||
|
71 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 4PX 0.00004 -0.00011 0.00010 0.00003 0.00001
|
||
|
73 4PY 0.00001 -0.00009 -0.00011 0.00001 -0.00001
|
||
|
74 4PZ -0.00002 0.00002 0.00006 -0.00003 0.00002
|
||
|
75 5PX 0.00002 -0.00007 -0.00005 0.00004 0.00000
|
||
|
76 5PY -0.00004 0.00011 -0.00007 0.00001 0.00000
|
||
|
77 5PZ -0.00003 0.00000 0.00001 0.00007 -0.00003
|
||
|
21 22 23 24 25
|
||
|
21 9D-1 0.00018
|
||
|
22 9D+2 0.00000 0.00118
|
||
|
23 9D-2 0.00000 0.00000 0.00118
|
||
|
24 2 Cl 1S 0.00000 0.00000 0.00000 2.17509
|
||
|
25 2S 0.00000 0.00000 0.00000 -0.17671 2.34474
|
||
|
26 3S 0.00000 0.00000 0.00000 -0.00315 -0.03465
|
||
|
27 4S 0.00000 0.00000 0.00000 0.00531 -0.13490
|
||
|
28 5S 0.00000 0.00000 0.00000 0.00011 -0.00315
|
||
|
29 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 6PY -0.00021 0.00000 0.00000 0.00000 0.00000
|
||
|
31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 7PY 0.00276 0.00000 0.00000 0.00000 0.00000
|
||
|
34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 8PY 0.00346 0.00000 0.00000 0.00000 0.00000
|
||
|
37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 9PY 0.00011 0.00000 0.00000 0.00000 0.00000
|
||
|
40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 10D-1 0.00008 0.00000 0.00000 0.00000 0.00000
|
||
|
44 10D+2 0.00000 -0.00001 0.00000 0.00000 0.00000
|
||
|
45 10D-2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 11D-1 0.00006 0.00000 0.00000 0.00000 0.00000
|
||
|
49 11D+2 0.00000 -0.00008 0.00000 0.00000 0.00000
|
||
|
50 11D-2 0.00000 0.00000 -0.00008 0.00000 0.00000
|
||
|
51 3 H 1S -0.00083 -0.00536 0.00000 0.00000 0.00000
|
||
|
52 2S -0.00010 -0.00209 0.00000 -0.00002 0.00075
|
||
|
53 3S 0.00000 -0.00003 0.00000 -0.00001 0.00016
|
||
|
54 4PX 0.00000 0.00000 0.00021 0.00000 0.00000
|
||
|
55 4PY 0.00000 0.00016 0.00000 0.00000 0.00000
|
||
|
56 4PZ 0.00003 -0.00003 0.00000 0.00000 0.00000
|
||
|
57 5PX 0.00000 0.00000 -0.00030 0.00000 0.00000
|
||
|
58 5PY 0.00000 0.00073 0.00000 -0.00001 0.00016
|
||
|
59 5PZ -0.00004 -0.00002 0.00000 -0.00001 0.00018
|
||
|
60 4 H 1S -0.00021 -0.00134 -0.00402 0.00000 0.00000
|
||
|
61 2S -0.00003 -0.00052 -0.00157 -0.00002 0.00075
|
||
|
62 3S 0.00000 -0.00001 -0.00002 -0.00001 0.00016
|
||
|
63 4PX -0.00001 0.00015 0.00003 0.00000 0.00000
|
||
|
64 4PY -0.00001 0.00005 0.00015 0.00000 0.00000
|
||
|
65 4PZ 0.00001 -0.00001 -0.00002 0.00000 0.00000
|
||
|
66 5PX 0.00000 0.00023 0.00024 0.00000 0.00012
|
||
|
67 5PY 0.00001 -0.00028 0.00023 0.00000 0.00004
|
||
|
68 5PZ -0.00001 0.00000 -0.00001 -0.00001 0.00018
|
||
|
69 5 H 1S -0.00021 -0.00134 -0.00402 0.00000 0.00000
|
||
|
70 2S -0.00003 -0.00052 -0.00157 -0.00002 0.00075
|
||
|
71 3S 0.00000 -0.00001 -0.00002 -0.00001 0.00016
|
||
|
72 4PX -0.00001 0.00015 0.00003 0.00000 0.00000
|
||
|
73 4PY -0.00001 0.00005 0.00015 0.00000 0.00000
|
||
|
74 4PZ 0.00001 -0.00001 -0.00002 0.00000 0.00000
|
||
|
75 5PX 0.00000 0.00023 0.00024 0.00000 0.00012
|
||
|
76 5PY 0.00001 -0.00028 0.00023 0.00000 0.00004
|
||
|
77 5PZ -0.00001 0.00000 -0.00001 -0.00001 0.00018
|
||
|
26 27 28 29 30
|
||
|
26 3S 0.48872
|
||
|
27 4S 0.48729 0.71819
|
||
|
28 5S 0.01702 0.04377 0.01426
|
||
|
29 6PX 0.00000 0.00000 0.00000 2.14048
|
||
|
30 6PY 0.00000 0.00000 0.00000 0.00000 2.14048
|
||
|
31 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 7PX 0.00000 0.00000 0.00000 -0.11705 0.00000
|
||
|
33 7PY 0.00000 0.00000 0.00000 0.00000 -0.11705
|
||
|
34 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 8PX 0.00000 0.00000 0.00000 -0.02259 0.00000
|
||
|
36 8PY 0.00000 0.00000 0.00000 0.00000 -0.02259
|
||
|
37 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 9PX 0.00000 0.00000 0.00000 -0.00051 0.00000
|
||
|
39 9PY 0.00000 0.00000 0.00000 0.00000 -0.00051
|
||
|
40 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 3 H 1S -0.00014 -0.00079 -0.00080 0.00000 0.00000
|
||
|
52 2S -0.00287 -0.00581 0.00088 0.00000 0.00026
|
||
|
53 3S -0.00052 -0.00127 -0.00027 0.00000 0.00002
|
||
|
54 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 4PY 0.00000 -0.00004 -0.00004 0.00000 0.00000
|
||
|
56 4PZ 0.00001 0.00000 -0.00009 0.00000 0.00000
|
||
|
57 5PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
58 5PY -0.00051 -0.00084 0.00003 0.00000 0.00000
|
||
|
59 5PZ -0.00097 -0.00043 0.00108 0.00000 0.00005
|
||
|
60 4 H 1S -0.00014 -0.00079 -0.00080 0.00000 0.00000
|
||
|
61 2S -0.00287 -0.00581 0.00088 0.00020 0.00007
|
||
|
62 3S -0.00052 -0.00127 -0.00027 0.00001 0.00000
|
||
|
63 4PX 0.00000 -0.00003 -0.00003 0.00000 0.00000
|
||
|
64 4PY 0.00000 -0.00001 -0.00001 0.00000 0.00000
|
||
|
65 4PZ 0.00001 0.00000 -0.00009 0.00000 0.00000
|
||
|
66 5PX -0.00038 -0.00063 0.00002 -0.00001 0.00001
|
||
|
67 5PY -0.00013 -0.00021 0.00001 0.00001 -0.00002
|
||
|
68 5PZ -0.00097 -0.00043 0.00108 0.00004 0.00001
|
||
|
69 5 H 1S -0.00014 -0.00079 -0.00080 0.00000 0.00000
|
||
|
70 2S -0.00287 -0.00581 0.00088 0.00020 0.00007
|
||
|
71 3S -0.00052 -0.00127 -0.00027 0.00001 0.00000
|
||
|
72 4PX 0.00000 -0.00003 -0.00003 0.00000 0.00000
|
||
|
73 4PY 0.00000 -0.00001 -0.00001 0.00000 0.00000
|
||
|
74 4PZ 0.00001 0.00000 -0.00009 0.00000 0.00000
|
||
|
75 5PX -0.00038 -0.00063 0.00002 -0.00001 0.00001
|
||
|
76 5PY -0.00013 -0.00021 0.00001 0.00001 -0.00002
|
||
|
77 5PZ -0.00097 -0.00043 0.00108 0.00004 0.00001
|
||
|
31 32 33 34 35
|
||
|
31 6PZ 2.09334
|
||
|
32 7PX 0.00000 0.83909
|
||
|
33 7PY 0.00000 0.00000 0.83909
|
||
|
34 7PZ -0.07619 0.00000 0.00000 0.53997
|
||
|
35 8PX 0.00000 0.38771 0.00000 0.00000 0.46879
|
||
|
36 8PY 0.00000 0.00000 0.38771 0.00000 0.00000
|
||
|
37 8PZ -0.01112 0.00000 0.00000 0.18076 0.00000
|
||
|
38 9PX 0.00000 0.01119 0.00000 0.00000 0.02679
|
||
|
39 9PY 0.00000 0.00000 0.01119 0.00000 0.00000
|
||
|
40 9PZ 0.00001 0.00000 0.00000 -0.00032 0.00000
|
||
|
41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 3 H 1S 0.00001 0.00000 -0.00047 -0.00070 0.00000
|
||
|
52 2S 0.00016 0.00000 -0.00769 -0.00388 0.00000
|
||
|
53 3S 0.00000 0.00000 -0.00041 0.00009 0.00000
|
||
|
54 4PX 0.00000 0.00000 0.00000 0.00000 -0.00005
|
||
|
55 4PY 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
56 4PZ 0.00000 0.00000 -0.00002 0.00012 0.00000
|
||
|
57 5PX 0.00000 0.00034 0.00000 0.00000 0.00110
|
||
|
58 5PY 0.00003 0.00000 0.00027 -0.00074 0.00000
|
||
|
59 5PZ 0.00017 0.00000 -0.00128 -0.00359 0.00000
|
||
|
60 4 H 1S 0.00001 -0.00035 -0.00012 -0.00070 -0.00417
|
||
|
61 2S 0.00016 -0.00577 -0.00192 -0.00388 -0.01708
|
||
|
62 3S 0.00000 -0.00030 -0.00010 0.00009 -0.00099
|
||
|
63 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
64 4PY 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
65 4PZ 0.00000 -0.00002 -0.00001 0.00012 -0.00014
|
||
|
66 5PX 0.00003 0.00054 -0.00025 -0.00055 0.00261
|
||
|
67 5PY 0.00001 -0.00025 0.00058 -0.00018 -0.00050
|
||
|
68 5PZ 0.00017 -0.00096 -0.00032 -0.00359 -0.00185
|
||
|
69 5 H 1S 0.00001 -0.00035 -0.00012 -0.00070 -0.00417
|
||
|
70 2S 0.00016 -0.00577 -0.00192 -0.00388 -0.01708
|
||
|
71 3S 0.00000 -0.00030 -0.00010 0.00009 -0.00099
|
||
|
72 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
73 4PY 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
74 4PZ 0.00000 -0.00002 -0.00001 0.00012 -0.00014
|
||
|
75 5PX 0.00003 0.00054 -0.00025 -0.00055 0.00261
|
||
|
76 5PY 0.00001 -0.00025 0.00058 -0.00018 -0.00050
|
||
|
77 5PZ 0.00017 -0.00096 -0.00032 -0.00359 -0.00185
|
||
|
36 37 38 39 40
|
||
|
36 8PY 0.46879
|
||
|
37 8PZ 0.00000 0.16033
|
||
|
38 9PX 0.00000 0.00000 0.00415
|
||
|
39 9PY 0.02679 0.00000 0.00000 0.00415
|
||
|
40 9PZ 0.00000 -0.00048 0.00000 0.00000 0.00016
|
||
|
41 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 3 H 1S -0.00556 -0.00566 0.00000 -0.00211 -0.00087
|
||
|
52 2S -0.02277 -0.00882 0.00000 -0.00468 -0.00019
|
||
|
53 3S -0.00132 0.00014 0.00000 -0.00044 0.00000
|
||
|
54 4PX 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
55 4PY 0.00000 -0.00016 0.00000 0.00003 -0.00002
|
||
|
56 4PZ -0.00019 0.00049 0.00000 -0.00002 0.00000
|
||
|
57 5PX 0.00000 0.00000 0.00025 0.00000 0.00000
|
||
|
58 5PY 0.00245 -0.00122 0.00000 0.00079 -0.00002
|
||
|
59 5PZ -0.00247 -0.00410 0.00000 -0.00018 0.00001
|
||
|
60 4 H 1S -0.00139 -0.00566 -0.00158 -0.00053 -0.00087
|
||
|
61 2S -0.00569 -0.00882 -0.00351 -0.00117 -0.00019
|
||
|
62 3S -0.00033 0.00014 -0.00033 -0.00011 0.00000
|
||
|
63 4PX -0.00002 -0.00012 0.00002 0.00000 -0.00001
|
||
|
64 4PY -0.00002 -0.00004 0.00000 -0.00001 0.00000
|
||
|
65 4PZ -0.00005 0.00049 -0.00002 -0.00001 0.00000
|
||
|
66 5PX -0.00050 -0.00091 0.00069 -0.00004 -0.00002
|
||
|
67 5PY 0.00194 -0.00030 -0.00004 0.00043 -0.00001
|
||
|
68 5PZ -0.00062 -0.00410 -0.00014 -0.00005 0.00001
|
||
|
69 5 H 1S -0.00139 -0.00566 -0.00158 -0.00053 -0.00087
|
||
|
70 2S -0.00569 -0.00882 -0.00351 -0.00117 -0.00019
|
||
|
71 3S -0.00033 0.00014 -0.00033 -0.00011 0.00000
|
||
|
72 4PX -0.00002 -0.00012 0.00002 0.00000 -0.00001
|
||
|
73 4PY -0.00002 -0.00004 0.00000 -0.00001 0.00000
|
||
|
74 4PZ -0.00005 0.00049 -0.00002 -0.00001 0.00000
|
||
|
75 5PX -0.00050 -0.00091 0.00069 -0.00004 -0.00002
|
||
|
76 5PY 0.00194 -0.00030 -0.00004 0.00043 -0.00001
|
||
|
77 5PZ -0.00062 -0.00410 -0.00014 -0.00005 0.00001
|
||
|
41 42 43 44 45
|
||
|
41 10D 0 0.00707
|
||
|
42 10D+1 0.00000 0.00118
|
||
|
43 10D-1 0.00000 0.00000 0.00118
|
||
|
44 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
45 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 11D 0 0.00115 0.00000 0.00000 0.00000 0.00000
|
||
|
47 11D+1 0.00000 0.00019 0.00000 0.00000 0.00000
|
||
|
48 11D-1 0.00000 0.00000 0.00019 0.00000 0.00000
|
||
|
49 11D+2 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
51 3 H 1S 0.00000 0.00000 0.00026 0.00000 0.00000
|
||
|
52 2S -0.00019 0.00000 0.00034 0.00001 0.00000
|
||
|
53 3S 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
54 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 4PY 0.00001 0.00000 0.00001 0.00000 0.00000
|
||
|
56 4PZ 0.00002 0.00000 0.00001 0.00000 0.00000
|
||
|
57 5PX 0.00000 -0.00003 0.00000 0.00000 0.00000
|
||
|
58 5PY -0.00005 0.00000 -0.00001 0.00000 0.00000
|
||
|
59 5PZ -0.00014 0.00000 0.00000 0.00000 0.00000
|
||
|
60 4 H 1S 0.00000 0.00019 0.00006 0.00000 0.00000
|
||
|
61 2S -0.00019 0.00026 0.00009 0.00000 0.00001
|
||
|
62 3S 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
63 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 4PZ 0.00002 0.00001 0.00000 0.00000 0.00000
|
||
|
66 5PX -0.00003 -0.00002 0.00001 0.00000 0.00000
|
||
|
67 5PY -0.00001 0.00001 -0.00003 0.00000 0.00000
|
||
|
68 5PZ -0.00014 0.00000 0.00000 0.00000 0.00000
|
||
|
69 5 H 1S 0.00000 0.00019 0.00006 0.00000 0.00000
|
||
|
70 2S -0.00019 0.00026 0.00009 0.00000 0.00001
|
||
|
71 3S 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
72 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
73 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 4PZ 0.00002 0.00001 0.00000 0.00000 0.00000
|
||
|
75 5PX -0.00003 -0.00002 0.00001 0.00000 0.00000
|
||
|
76 5PY -0.00001 0.00001 -0.00003 0.00000 0.00000
|
||
|
77 5PZ -0.00014 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 11D 0 0.00069
|
||
|
47 11D+1 0.00000 0.00015
|
||
|
48 11D-1 0.00000 0.00000 0.00015
|
||
|
49 11D+2 0.00000 0.00000 0.00000 0.00005
|
||
|
50 11D-2 0.00000 0.00000 0.00000 0.00000 0.00005
|
||
|
51 3 H 1S 0.00024 0.00000 0.00038 0.00013 0.00000
|
||
|
52 2S -0.00022 0.00000 -0.00002 0.00011 0.00000
|
||
|
53 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 4PX 0.00000 0.00001 0.00000 0.00000 0.00000
|
||
|
55 4PY 0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
56 4PZ 0.00003 0.00000 0.00001 0.00000 0.00000
|
||
|
57 5PX 0.00000 -0.00001 0.00000 0.00000 0.00001
|
||
|
58 5PY -0.00004 0.00000 0.00001 -0.00003 0.00000
|
||
|
59 5PZ -0.00005 0.00000 -0.00002 0.00000 0.00000
|
||
|
60 4 H 1S 0.00024 0.00028 0.00009 0.00003 0.00010
|
||
|
61 2S -0.00022 -0.00001 0.00000 0.00003 0.00008
|
||
|
62 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 4PX 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
64 4PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
65 4PZ 0.00003 0.00001 0.00000 0.00000 0.00000
|
||
|
66 5PX -0.00003 0.00001 0.00000 -0.00001 -0.00001
|
||
|
67 5PY -0.00001 0.00000 0.00000 0.00001 -0.00001
|
||
|
68 5PZ -0.00005 -0.00002 -0.00001 0.00000 0.00000
|
||
|
69 5 H 1S 0.00024 0.00028 0.00009 0.00003 0.00010
|
||
|
70 2S -0.00022 -0.00001 0.00000 0.00003 0.00008
|
||
|
71 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
72 4PX 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
73 4PY 0.00001 0.00000 0.00000 0.00000 0.00000
|
||
|
74 4PZ 0.00003 0.00001 0.00000 0.00000 0.00000
|
||
|
75 5PX -0.00003 0.00001 0.00000 -0.00001 -0.00001
|
||
|
76 5PY -0.00001 0.00000 0.00000 0.00001 -0.00001
|
||
|
77 5PZ -0.00005 -0.00002 -0.00001 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 3 H 1S 0.38411
|
||
|
52 2S 0.13666 0.13718
|
||
|
53 3S 0.00699 0.01125 0.00199
|
||
|
54 4PX 0.00000 0.00000 0.00000 0.00035
|
||
|
55 4PY 0.00000 0.00000 0.00000 0.00000 0.00228
|
||
|
56 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 5PX 0.00000 0.00000 0.00000 -0.00014 0.00000
|
||
|
58 5PY 0.00000 0.00000 0.00000 0.00000 0.00089
|
||
|
59 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 4 H 1S -0.00224 -0.01359 -0.00236 0.00032 0.00031
|
||
|
61 2S -0.01359 -0.02636 -0.00411 0.00037 -0.00018
|
||
|
62 3S -0.00236 -0.00411 -0.00081 0.00001 -0.00002
|
||
|
63 4PX -0.00001 -0.00028 -0.00002 0.00001 0.00004
|
||
|
64 4PY 0.00063 0.00047 0.00001 0.00002 0.00008
|
||
|
65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 5PX -0.00040 -0.00116 -0.00008 -0.00003 0.00004
|
||
|
67 5PY -0.00342 -0.00396 -0.00022 0.00003 -0.00003
|
||
|
68 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
69 5 H 1S -0.00224 -0.01359 -0.00236 0.00032 0.00031
|
||
|
70 2S -0.01359 -0.02636 -0.00411 0.00037 -0.00018
|
||
|
71 3S -0.00236 -0.00411 -0.00081 0.00001 -0.00002
|
||
|
72 4PX -0.00001 -0.00028 -0.00002 0.00001 0.00004
|
||
|
73 4PY 0.00063 0.00047 0.00001 0.00002 0.00008
|
||
|
74 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PX -0.00040 -0.00116 -0.00008 -0.00003 0.00004
|
||
|
76 5PY -0.00342 -0.00396 -0.00022 0.00003 -0.00003
|
||
|
77 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 4PZ 0.00037
|
||
|
57 5PX 0.00000 0.00027
|
||
|
58 5PY 0.00000 0.00000 0.00366
|
||
|
59 5PZ -0.00013 0.00000 0.00000 0.00137
|
||
|
60 4 H 1S 0.00000 -0.00151 -0.00232 0.00000 0.38411
|
||
|
61 2S 0.00000 -0.00140 -0.00372 0.00000 0.13666
|
||
|
62 3S 0.00000 -0.00007 -0.00022 0.00000 0.00699
|
||
|
63 4PX 0.00000 0.00001 -0.00004 0.00000 0.00000
|
||
|
64 4PY 0.00000 -0.00004 0.00008 0.00000 0.00000
|
||
|
65 4PZ 0.00000 0.00000 0.00000 -0.00005 0.00000
|
||
|
66 5PX 0.00000 0.00020 -0.00018 0.00000 0.00000
|
||
|
67 5PY 0.00000 -0.00008 -0.00012 0.00000 0.00000
|
||
|
68 5PZ -0.00005 0.00000 0.00000 0.00046 0.00000
|
||
|
69 5 H 1S 0.00000 -0.00151 -0.00232 0.00000 -0.00224
|
||
|
70 2S 0.00000 -0.00140 -0.00372 0.00000 -0.01359
|
||
|
71 3S 0.00000 -0.00007 -0.00022 0.00000 -0.00236
|
||
|
72 4PX 0.00000 0.00001 -0.00004 0.00000 0.00063
|
||
|
73 4PY 0.00000 -0.00004 0.00008 0.00000 0.00000
|
||
|
74 4PZ 0.00000 0.00000 0.00000 -0.00005 0.00000
|
||
|
75 5PX 0.00000 0.00020 -0.00018 0.00000 -0.00382
|
||
|
76 5PY 0.00000 -0.00008 -0.00012 0.00000 0.00000
|
||
|
77 5PZ -0.00005 0.00000 0.00000 0.00046 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 2S 0.13718
|
||
|
62 3S 0.01125 0.00199
|
||
|
63 4PX 0.00000 0.00000 0.00180
|
||
|
64 4PY 0.00000 0.00000 0.00000 0.00084
|
||
|
65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00037
|
||
|
66 5PX 0.00000 0.00000 0.00063 0.00000 0.00000
|
||
|
67 5PY 0.00000 0.00000 0.00000 0.00012 0.00000
|
||
|
68 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00013
|
||
|
69 5 H 1S -0.01359 -0.00236 0.00063 0.00000 0.00000
|
||
|
70 2S -0.02636 -0.00411 0.00019 0.00000 0.00000
|
||
|
71 3S -0.00411 -0.00081 0.00000 0.00000 0.00000
|
||
|
72 4PX 0.00019 0.00000 0.00014 0.00000 0.00000
|
||
|
73 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
74 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
75 5PX -0.00512 -0.00029 0.00004 0.00000 0.00000
|
||
|
76 5PY 0.00000 0.00000 0.00000 -0.00003 0.00000
|
||
|
77 5PZ 0.00000 0.00000 0.00000 0.00000 -0.00005
|
||
|
66 67 68 69 70
|
||
|
66 5PX 0.00282
|
||
|
67 5PY 0.00000 0.00112
|
||
|
68 5PZ 0.00000 0.00000 0.00137
|
||
|
69 5 H 1S -0.00382 0.00000 0.00000 0.38411
|
||
|
70 2S -0.00512 0.00000 0.00000 0.13666 0.13718
|
||
|
71 3S -0.00029 0.00000 0.00000 0.00699 0.01125
|
||
|
72 4PX 0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
73 4PY 0.00000 -0.00003 0.00000 0.00000 0.00000
|
||
|
74 4PZ 0.00000 0.00000 -0.00005 0.00000 0.00000
|
||
|
75 5PX -0.00040 0.00000 0.00000 0.00000 0.00000
|
||
|
76 5PY 0.00000 0.00022 0.00000 0.00000 0.00000
|
||
|
77 5PZ 0.00000 0.00000 0.00046 0.00000 0.00000
|
||
|
71 72 73 74 75
|
||
|
71 3S 0.00199
|
||
|
72 4PX 0.00000 0.00180
|
||
|
73 4PY 0.00000 0.00000 0.00084
|
||
|
74 4PZ 0.00000 0.00000 0.00000 0.00037
|
||
|
75 5PX 0.00000 0.00063 0.00000 0.00000 0.00282
|
||
|
76 5PY 0.00000 0.00000 0.00012 0.00000 0.00000
|
||
|
77 5PZ 0.00000 0.00000 0.00000 -0.00013 0.00000
|
||
|
76 77
|
||
|
76 5PY 0.00112
|
||
|
77 5PZ 0.00000 0.00137
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 C 1S 1.99915 0.99958 0.99958 0.00000
|
||
|
2 2S 0.66322 0.33161 0.33161 0.00000
|
||
|
3 3S 0.39766 0.19883 0.19883 0.00000
|
||
|
4 4S 0.04202 0.02101 0.02101 0.00000
|
||
|
5 5PX 0.72875 0.36438 0.36438 0.00000
|
||
|
6 5PY 0.72875 0.36438 0.36438 0.00000
|
||
|
7 5PZ 0.49734 0.24867 0.24867 0.00000
|
||
|
8 6PX 0.26847 0.13423 0.13423 0.00000
|
||
|
9 6PY 0.26847 0.13423 0.13423 0.00000
|
||
|
10 6PZ 0.25150 0.12575 0.12575 0.00000
|
||
|
11 7PX -0.00430 -0.00215 -0.00215 0.00000
|
||
|
12 7PY -0.00430 -0.00215 -0.00215 0.00000
|
||
|
13 7PZ -0.00141 -0.00071 -0.00071 0.00000
|
||
|
14 8D 0 0.02442 0.01221 0.01221 0.00000
|
||
|
15 8D+1 0.01229 0.00615 0.00615 0.00000
|
||
|
16 8D-1 0.01229 0.00615 0.00615 0.00000
|
||
|
17 8D+2 0.01041 0.00520 0.00520 0.00000
|
||
|
18 8D-2 0.01041 0.00520 0.00520 0.00000
|
||
|
19 9D 0 -0.01380 -0.00690 -0.00690 0.00000
|
||
|
20 9D+1 0.00512 0.00256 0.00256 0.00000
|
||
|
21 9D-1 0.00512 0.00256 0.00256 0.00000
|
||
|
22 9D+2 -0.00957 -0.00479 -0.00479 0.00000
|
||
|
23 9D-2 -0.00957 -0.00479 -0.00479 0.00000
|
||
|
24 2 Cl 1S 2.00014 1.00007 1.00007 0.00000
|
||
|
25 2S 2.01073 1.00537 1.00537 0.00000
|
||
|
26 3S 0.92823 0.46411 0.46411 0.00000
|
||
|
27 4S 1.01739 0.50870 0.50870 0.00000
|
||
|
28 5S 0.02709 0.01354 0.01354 0.00000
|
||
|
29 6PX 2.00035 1.00017 1.00017 0.00000
|
||
|
30 6PY 2.00035 1.00017 1.00017 0.00000
|
||
|
31 6PZ 1.99942 0.99971 0.99971 0.00000
|
||
|
32 7PX 1.11770 0.55885 0.55885 0.00000
|
||
|
33 7PY 1.11770 0.55885 0.55885 0.00000
|
||
|
34 7PZ 0.79681 0.39840 0.39840 0.00000
|
||
|
35 8PX 0.82731 0.41365 0.41365 0.00000
|
||
|
36 8PY 0.82731 0.41365 0.41365 0.00000
|
||
|
37 8PZ 0.42456 0.21228 0.21228 0.00000
|
||
|
38 9PX 0.02988 0.01494 0.01494 0.00000
|
||
|
39 9PY 0.02988 0.01494 0.01494 0.00000
|
||
|
40 9PZ -0.00813 -0.00406 -0.00406 0.00000
|
||
|
41 10D 0 0.02327 0.01164 0.01164 0.00000
|
||
|
42 10D+1 0.00496 0.00248 0.00248 0.00000
|
||
|
43 10D-1 0.00496 0.00248 0.00248 0.00000
|
||
|
44 10D+2 0.00002 0.00001 0.00001 0.00000
|
||
|
45 10D-2 0.00002 0.00001 0.00001 0.00000
|
||
|
46 11D 0 0.00987 0.00493 0.00493 0.00000
|
||
|
47 11D+1 0.00279 0.00140 0.00140 0.00000
|
||
|
48 11D-1 0.00279 0.00140 0.00140 0.00000
|
||
|
49 11D+2 0.00034 0.00017 0.00017 0.00000
|
||
|
50 11D-2 0.00034 0.00017 0.00017 0.00000
|
||
|
51 3 H 1S 0.75551 0.37776 0.37776 0.00000
|
||
|
52 2S 0.22114 0.11057 0.11057 0.00000
|
||
|
53 3S 0.00389 0.00194 0.00194 0.00000
|
||
|
54 4PX 0.00543 0.00271 0.00271 0.00000
|
||
|
55 4PY 0.02072 0.01036 0.01036 0.00000
|
||
|
56 4PZ 0.00469 0.00235 0.00235 0.00000
|
||
|
57 5PX -0.00942 -0.00471 -0.00471 0.00000
|
||
|
58 5PY -0.00453 -0.00227 -0.00227 0.00000
|
||
|
59 5PZ -0.02358 -0.01179 -0.01179 0.00000
|
||
|
60 4 H 1S 0.75551 0.37776 0.37776 0.00000
|
||
|
61 2S 0.22114 0.11057 0.11057 0.00000
|
||
|
62 3S 0.00389 0.00194 0.00194 0.00000
|
||
|
63 4PX 0.01690 0.00845 0.00845 0.00000
|
||
|
64 4PY 0.00925 0.00462 0.00462 0.00000
|
||
|
65 4PZ 0.00469 0.00235 0.00235 0.00000
|
||
|
66 5PX -0.00576 -0.00288 -0.00288 0.00000
|
||
|
67 5PY -0.00820 -0.00410 -0.00410 0.00000
|
||
|
68 5PZ -0.02358 -0.01179 -0.01179 0.00000
|
||
|
69 5 H 1S 0.75551 0.37776 0.37776 0.00000
|
||
|
70 2S 0.22114 0.11057 0.11057 0.00000
|
||
|
71 3S 0.00389 0.00194 0.00194 0.00000
|
||
|
72 4PX 0.01690 0.00845 0.00845 0.00000
|
||
|
73 4PY 0.00925 0.00462 0.00462 0.00000
|
||
|
74 4PZ 0.00469 0.00235 0.00235 0.00000
|
||
|
75 5PX -0.00576 -0.00288 -0.00288 0.00000
|
||
|
76 5PY -0.00820 -0.00410 -0.00410 0.00000
|
||
|
77 5PZ -0.02358 -0.01179 -0.01179 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2 3 4 5
|
||
|
1 C 4.453957 0.265955 0.387499 0.387499 0.387499
|
||
|
2 Cl 0.265955 17.182847 -0.084242 -0.084242 -0.084242
|
||
|
3 H 0.387499 -0.084242 0.842644 -0.086032 -0.086032
|
||
|
4 H 0.387499 -0.084242 -0.086032 0.842644 -0.086032
|
||
|
5 H 0.387499 -0.084242 -0.086032 -0.086032 0.842644
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2 3 4 5
|
||
|
1 C 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
2 Cl 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
3 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
4 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
5 H 0.000000 0.000000 0.000000 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 C 0.117589 0.000000
|
||
|
2 Cl -0.196076 0.000000
|
||
|
3 H 0.026162 0.000000
|
||
|
4 H 0.026162 0.000000
|
||
|
5 H 0.026162 0.000000
|
||
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 C 0.196076 0.000000
|
||
|
2 Cl -0.196076 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 132.5862
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= -2.2254 Tot= 2.2254
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -20.1122 YY= -20.1122 ZZ= -18.1647
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -0.6492 YY= -0.6492 ZZ= 1.2983
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.8656 ZZZ= 1.4684 XYY= 0.0000
|
||
|
XXY= -0.8656 XXZ= -1.2588 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= -1.2588 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -28.8144 YYYY= -28.8144 ZZZZ= -117.9063 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -1.2701 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -9.6048 XXZZ= -24.5223 YYZZ= -24.5223
|
||
|
XXYZ= 1.2701 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 5.099276396429D+01 E-N=-1.288435796030D+03 KE= 4.990410120764D+02
|
||
|
Symmetry A' KE= 4.512851780810D+02
|
||
|
Symmetry A" KE= 4.775583399539D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (A1)--O -104.824352 137.135517
|
||
|
2 (A1)--O -11.301653 16.031488
|
||
|
3 (A1)--O -10.550295 21.770887
|
||
|
4 (A1)--O -8.017987 20.627800
|
||
|
5 (E)--O -8.014724 20.650589
|
||
|
6 (E)--O -8.014724 20.650589
|
||
|
7 (A1)--O -1.126117 2.418015
|
||
|
8 (A1)--O -0.917359 1.852212
|
||
|
9 (E)--O -0.617298 1.055602
|
||
|
10 (E)--O -0.617298 1.055602
|
||
|
11 (A1)--O -0.543424 1.928754
|
||
|
12 (E)--O -0.436167 2.171726
|
||
|
13 (E)--O -0.436167 2.171726
|
||
|
14 (A1)--V 0.033559 0.104054
|
||
|
15 (E)--V 0.057479 0.083340
|
||
|
16 (E)--V 0.057479 0.083340
|
||
|
17 (A1)--V 0.076520 0.215681
|
||
|
18 (A1)--V 0.138365 0.232171
|
||
|
19 (E)--V 0.150391 0.194343
|
||
|
20 (E)--V 0.150391 0.194343
|
||
|
21 (A1)--V 0.159271 0.495589
|
||
|
22 (E)--V 0.167835 0.292475
|
||
|
23 (E)--V 0.167835 0.292475
|
||
|
24 (A1)--V 0.231680 1.486464
|
||
|
25 (E)--V 0.268071 0.577021
|
||
|
26 (E)--V 0.268071 0.577021
|
||
|
27 (A1)--V 0.299640 0.668811
|
||
|
28 (E)--V 0.353934 0.542421
|
||
|
29 (E)--V 0.353934 0.542421
|
||
|
30 (A1)--V 0.381477 0.873872
|
||
|
31 (E)--V 0.440737 0.654892
|
||
|
32 (E)--V 0.440737 0.654892
|
||
|
33 (A1)--V 0.465577 0.783266
|
||
|
34 (E)--V 0.482611 0.714205
|
||
|
35 (E)--V 0.482611 0.714205
|
||
|
36 (A2)--V 0.503094 0.553979
|
||
|
37 (A1)--V 0.552429 0.952096
|
||
|
38 (E)--V 0.577347 0.786273
|
||
|
39 (E)--V 0.577347 0.786273
|
||
|
40 (A1)--V 0.642931 0.795396
|
||
|
41 (E)--V 0.658031 0.977639
|
||
|
42 (E)--V 0.658031 0.977639
|
||
|
43 (E)--V 0.667736 1.024180
|
||
|
44 (E)--V 0.667736 1.024180
|
||
|
45 (A1)--V 0.717180 1.765692
|
||
|
46 (E)--V 0.792627 1.444103
|
||
|
47 (E)--V 0.792627 1.444103
|
||
|
48 (A1)--V 0.972353 2.761515
|
||
|
49 (E)--V 1.000494 2.061458
|
||
|
50 (E)--V 1.000494 2.061458
|
||
|
51 (E)--V 1.074624 2.983525
|
||
|
52 (E)--V 1.074624 2.983525
|
||
|
53 (A1)--V 1.088360 2.452689
|
||
|
54 (A1)--V 1.301320 2.640989
|
||
|
55 (E)--V 1.324605 2.020554
|
||
|
56 (E)--V 1.324605 2.020554
|
||
|
57 (A1)--V 1.430821 2.772074
|
||
|
58 (E)--V 1.449541 2.434317
|
||
|
59 (E)--V 1.449541 2.434317
|
||
|
60 (E)--V 1.509046 2.420089
|
||
|
61 (E)--V 1.509046 2.420089
|
||
|
62 (A1)--V 1.735605 3.831299
|
||
|
63 (E)--V 1.763375 2.341601
|
||
|
64 (E)--V 1.763375 2.341601
|
||
|
65 (A2)--V 1.847563 2.236080
|
||
|
66 (A1)--V 2.042119 2.838801
|
||
|
67 (E)--V 2.044586 2.514236
|
||
|
68 (E)--V 2.044586 2.514236
|
||
|
69 (E)--V 2.197936 3.026060
|
||
|
70 (E)--V 2.197936 3.026060
|
||
|
71 (A1)--V 2.232210 3.233842
|
||
|
72 (A1)--V 2.401168 3.528689
|
||
|
73 (E)--V 2.500052 3.007135
|
||
|
74 (E)--V 2.500052 3.007135
|
||
|
75 (A1)--V 2.817927 4.166435
|
||
|
76 (E)--V 2.894359 4.423651
|
||
|
77 (E)--V 2.894359 4.423651
|
||
|
Total kinetic energy from orbitals= 4.990410120764D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 C(13) 0.00000 0.00000 0.00000 0.00000
|
||
|
2 Cl(35) 0.00000 0.00000 0.00000 0.00000
|
||
|
3 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
4 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
5 H(1) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
3 Atom 0.000000 0.000000 0.000000
|
||
|
4 Atom 0.000000 0.000000 0.000000
|
||
|
5 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 Atom 0.000000 0.000000 0.000000
|
||
|
3 Atom 0.000000 0.000000 0.000000
|
||
|
4 Atom 0.000000 0.000000 0.000000
|
||
|
5 Atom 0.000000 0.000000 0.000000
|
||
|
--------------------------------------------------------
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
Anisotropic Spin Dipole Couplings in Principal Axis System
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
1 C(13) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
3 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
4 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
|
||
|
5 H(1) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Fri Apr 5 15:00:08 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1H3Cl1\LOOS\05-Apr
|
||
|
-2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfp
|
||
|
rint\\G2\\0,1\C\Cl,1,1.79885648\H,1,1.08881113,2,108.3077969\H,1,1.088
|
||
|
81113,2,108.3077969,3,120.,0\H,1,1.08881113,2,108.3077969,3,240.,0\\Ve
|
||
|
rsion=ES64L-G09RevD.01\State=1-A1\HF=-499.122191\MP2=-499.4354144\MP3=
|
||
|
-499.4619978\PUHF=-499.122191\PMP2-0=-499.4354144\MP4SDQ=-499.4642625\
|
||
|
CCSD=-499.4642243\CCSD(T)=-499.4739892\RMSD=1.726e-09\PG=C03V [C3(C1Cl
|
||
|
1),3SGV(H1)]\\@
|
||
|
|
||
|
|
||
|
ORIGINALITY CONSISTS NOT IN SAYING WHAT NO ONE HAS EVER SAID BEFORE,
|
||
|
BUT IN SAYING WHAT YOU THINK YOUR SELF.
|
||
|
|
||
|
-- JAMES F. STEPHEN
|
||
|
Job cpu time: 0 days 0 hours 2 minutes 4.1 seconds.
|
||
|
File lengths (MBytes): RWF= 212 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Fri Apr 5 15:00:08 2019.
|