3472 lines
221 KiB
Plaintext
3472 lines
221 KiB
Plaintext
|
Entering Gaussian System, Link 0=g09
|
||
|
Input=P2.inp
|
||
|
Output=P2.out
|
||
|
Initial command:
|
||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-193204.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
|
||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 193205.
|
||
|
|
||
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
||
|
Gaussian, Inc. All Rights Reserved.
|
||
|
|
||
|
This is part of the Gaussian(R) 09 program. It is based on
|
||
|
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
||
|
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
||
|
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
||
|
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
||
|
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
||
|
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
||
|
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
||
|
University), and the Gaussian 82(TM) system (copyright 1983,
|
||
|
Carnegie Mellon University). Gaussian is a federally registered
|
||
|
trademark of Gaussian, Inc.
|
||
|
|
||
|
This software contains proprietary and confidential information,
|
||
|
including trade secrets, belonging to Gaussian, Inc.
|
||
|
|
||
|
This software is provided under written license and may be
|
||
|
used, copied, transmitted, or stored only in accord with that
|
||
|
written license.
|
||
|
|
||
|
The following legend is applicable only to US Government
|
||
|
contracts under FAR:
|
||
|
|
||
|
RESTRICTED RIGHTS LEGEND
|
||
|
|
||
|
Use, reproduction and disclosure by the US Government is
|
||
|
subject to restrictions as set forth in subparagraphs (a)
|
||
|
and (c) of the Commercial Computer Software - Restricted
|
||
|
Rights clause in FAR 52.227-19.
|
||
|
|
||
|
Gaussian, Inc.
|
||
|
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------
|
||
|
Warning -- This program may not be used in any manner that
|
||
|
competes with the business of Gaussian, Inc. or will provide
|
||
|
assistance to any competitor of Gaussian, Inc. The licensee
|
||
|
of this program is prohibited from giving any competitor of
|
||
|
Gaussian, Inc. access to this program. By using this program,
|
||
|
the user acknowledges that Gaussian, Inc. is engaged in the
|
||
|
business of creating and licensing software in the field of
|
||
|
computational chemistry and represents and warrants to the
|
||
|
licensee that it is not a competitor of Gaussian, Inc. and that
|
||
|
it will not use this program in any manner prohibited above.
|
||
|
---------------------------------------------------------------
|
||
|
|
||
|
|
||
|
Cite this work as:
|
||
|
Gaussian 09, Revision D.01,
|
||
|
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
||
|
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
||
|
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
||
|
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
||
|
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
||
|
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
||
|
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
||
|
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
||
|
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
||
|
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
||
|
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
||
|
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
||
|
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
||
|
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
||
|
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
||
|
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
||
|
|
||
|
******************************************
|
||
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
||
|
27-Mar-2019
|
||
|
******************************************
|
||
|
-------------------------------------
|
||
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
||
|
-------------------------------------
|
||
|
1/38=1/1;
|
||
|
2/12=2,17=6,18=5,40=1/2;
|
||
|
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||
|
4//1;
|
||
|
5/5=2,38=5/2;
|
||
|
8/5=-1,6=4,9=120000,10=1/1,4;
|
||
|
9/5=7,14=2/13;
|
||
|
6/7=3/1;
|
||
|
99/5=1,9=1/99;
|
||
|
Leave Link 1 at Wed Mar 27 04:53:36 2019, MaxMem= 0 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||
|
--
|
||
|
G2
|
||
|
--
|
||
|
Symbolic Z-matrix:
|
||
|
Charge = 0 Multiplicity = 1
|
||
|
P
|
||
|
P 1 PP
|
||
|
Variables:
|
||
|
PP 1.89532
|
||
|
|
||
|
NAtoms= 2 NQM= 2 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
|
||
|
IAtWgt= 31 31
|
||
|
AtmWgt= 30.9737634 30.9737634
|
||
|
NucSpn= 1 1
|
||
|
AtZEff= 0.0000000 0.0000000
|
||
|
NQMom= 0.0000000 0.0000000
|
||
|
NMagM= 1.1316000 1.1316000
|
||
|
AtZNuc= 15.0000000 15.0000000
|
||
|
Leave Link 101 at Wed Mar 27 04:53:37 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 15 0 0.000000 0.000000 0.000000
|
||
|
2 15 0 0.000000 0.000000 1.895316
|
||
|
---------------------------------------------------------------------
|
||
|
Stoichiometry P2
|
||
|
Framework group D*H[C*(P.P)]
|
||
|
Deg. of freedom 1
|
||
|
Full point group D*H NOp 8
|
||
|
Largest Abelian subgroup D2H NOp 8
|
||
|
Largest concise Abelian subgroup C2 NOp 2
|
||
|
Standard orientation:
|
||
|
---------------------------------------------------------------------
|
||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||
|
Number Number Type X Y Z
|
||
|
---------------------------------------------------------------------
|
||
|
1 15 0 0.000000 0.000000 0.947658
|
||
|
2 15 0 0.000000 0.000000 -0.947658
|
||
|
---------------------------------------------------------------------
|
||
|
Rotational constants (GHZ): 0.0000000 9.0842665 9.0842665
|
||
|
Leave Link 202 at Wed Mar 27 04:53:37 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
||
|
Standard basis: CC-pVTZ (5D, 7F)
|
||
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
||
|
Ernie: 24 primitive shells out of 120 were deleted.
|
||
|
AO basis set (Overlap normalization):
|
||
|
Atom P1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 1.790814276611
|
||
|
0.3124000000D+06 0.5764091004D-04
|
||
|
0.4680000000D+05 0.4478410293D-03
|
||
|
0.1065000000D+05 0.2346978532D-02
|
||
|
0.3018000000D+04 0.9772573146D-02
|
||
|
0.9868000000D+03 0.3411096726D-01
|
||
|
0.3574000000D+03 0.1000955474D+00
|
||
|
0.1396000000D+03 0.2340950740D+00
|
||
|
0.5763000000D+02 0.3818858240D+00
|
||
|
0.2460000000D+02 0.3174111914D+00
|
||
|
0.1012000000D+02 0.7089576183D-01
|
||
|
0.1805000000D+01 0.4038263680D-02
|
||
|
Atom P1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 1.790814276611
|
||
|
0.3018000000D+04 -0.1081317431D-04
|
||
|
0.9868000000D+03 -0.2023738393D-03
|
||
|
0.3574000000D+03 -0.1662574110D-02
|
||
|
0.1396000000D+03 -0.1076395590D-01
|
||
|
0.5763000000D+02 -0.4608972279D-01
|
||
|
0.2460000000D+02 -0.1034635888D+00
|
||
|
0.1012000000D+02 0.5591776592D-01
|
||
|
0.4283000000D+01 0.5310306353D+00
|
||
|
0.1805000000D+01 0.5202543715D+00
|
||
|
Atom P1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 1.790814276611
|
||
|
0.3018000000D+04 -0.1892550663D-05
|
||
|
0.9868000000D+03 0.5428187278D-05
|
||
|
0.1396000000D+03 0.2660144015D-03
|
||
|
0.5763000000D+02 0.9877977341D-03
|
||
|
0.2460000000D+02 0.4720659090D-02
|
||
|
0.1012000000D+02 -0.3298171869D-02
|
||
|
0.4283000000D+01 -0.7260629942D-01
|
||
|
0.1805000000D+01 -0.3366220404D+00
|
||
|
0.2782000000D+00 0.1153296401D+01
|
||
|
Atom P1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.790814276611
|
||
|
0.6158000000D+00 0.1000000000D+01
|
||
|
Atom P1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.790814276611
|
||
|
0.1055000000D+00 0.1000000000D+01
|
||
|
Atom P1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.790814276611
|
||
|
0.5049000000D+03 0.2432259834D-02
|
||
|
0.1194000000D+03 0.1929407536D-01
|
||
|
0.3796000000D+02 0.8841910987D-01
|
||
|
0.1395000000D+02 0.2545303458D+00
|
||
|
0.5457000000D+01 0.4398877607D+00
|
||
|
0.2177000000D+01 0.3832874854D+00
|
||
|
Atom P1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 1.790814276611
|
||
|
0.1194000000D+03 -0.9580976701D-04
|
||
|
0.3796000000D+02 -0.7898985479D-03
|
||
|
0.1395000000D+02 -0.6425118319D-02
|
||
|
0.5457000000D+01 -0.1491216401D-01
|
||
|
0.2177000000D+01 -0.3173538774D-01
|
||
|
0.2877000000D+00 0.1011555363D+01
|
||
|
Atom P1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.790814276611
|
||
|
0.8010000000D+00 0.1000000000D+01
|
||
|
Atom P1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.790814276611
|
||
|
0.9714000000D-01 0.1000000000D+01
|
||
|
Atom P1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.790814276611
|
||
|
0.2160000000D+00 0.1000000000D+01
|
||
|
Atom P1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.790814276611
|
||
|
0.6520000000D+00 0.1000000000D+01
|
||
|
Atom P1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 1.790814276611
|
||
|
0.4520000000D+00 0.1000000000D+01
|
||
|
Atom P2 Shell 13 S 11 bf 35 - 35 0.000000000000 0.000000000000 -1.790814276611
|
||
|
0.3124000000D+06 0.5764091004D-04
|
||
|
0.4680000000D+05 0.4478410293D-03
|
||
|
0.1065000000D+05 0.2346978532D-02
|
||
|
0.3018000000D+04 0.9772573146D-02
|
||
|
0.9868000000D+03 0.3411096726D-01
|
||
|
0.3574000000D+03 0.1000955474D+00
|
||
|
0.1396000000D+03 0.2340950740D+00
|
||
|
0.5763000000D+02 0.3818858240D+00
|
||
|
0.2460000000D+02 0.3174111914D+00
|
||
|
0.1012000000D+02 0.7089576183D-01
|
||
|
0.1805000000D+01 0.4038263680D-02
|
||
|
Atom P2 Shell 14 S 9 bf 36 - 36 0.000000000000 0.000000000000 -1.790814276611
|
||
|
0.3018000000D+04 -0.1081317431D-04
|
||
|
0.9868000000D+03 -0.2023738393D-03
|
||
|
0.3574000000D+03 -0.1662574110D-02
|
||
|
0.1396000000D+03 -0.1076395590D-01
|
||
|
0.5763000000D+02 -0.4608972279D-01
|
||
|
0.2460000000D+02 -0.1034635888D+00
|
||
|
0.1012000000D+02 0.5591776592D-01
|
||
|
0.4283000000D+01 0.5310306353D+00
|
||
|
0.1805000000D+01 0.5202543715D+00
|
||
|
Atom P2 Shell 15 S 9 bf 37 - 37 0.000000000000 0.000000000000 -1.790814276611
|
||
|
0.3018000000D+04 -0.1892550663D-05
|
||
|
0.9868000000D+03 0.5428187278D-05
|
||
|
0.1396000000D+03 0.2660144015D-03
|
||
|
0.5763000000D+02 0.9877977341D-03
|
||
|
0.2460000000D+02 0.4720659090D-02
|
||
|
0.1012000000D+02 -0.3298171869D-02
|
||
|
0.4283000000D+01 -0.7260629942D-01
|
||
|
0.1805000000D+01 -0.3366220404D+00
|
||
|
0.2782000000D+00 0.1153296401D+01
|
||
|
Atom P2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -1.790814276611
|
||
|
0.6158000000D+00 0.1000000000D+01
|
||
|
Atom P2 Shell 17 S 1 bf 39 - 39 0.000000000000 0.000000000000 -1.790814276611
|
||
|
0.1055000000D+00 0.1000000000D+01
|
||
|
Atom P2 Shell 18 P 6 bf 40 - 42 0.000000000000 0.000000000000 -1.790814276611
|
||
|
0.5049000000D+03 0.2432259834D-02
|
||
|
0.1194000000D+03 0.1929407536D-01
|
||
|
0.3796000000D+02 0.8841910987D-01
|
||
|
0.1395000000D+02 0.2545303458D+00
|
||
|
0.5457000000D+01 0.4398877607D+00
|
||
|
0.2177000000D+01 0.3832874854D+00
|
||
|
Atom P2 Shell 19 P 6 bf 43 - 45 0.000000000000 0.000000000000 -1.790814276611
|
||
|
0.1194000000D+03 -0.9580976701D-04
|
||
|
0.3796000000D+02 -0.7898985479D-03
|
||
|
0.1395000000D+02 -0.6425118319D-02
|
||
|
0.5457000000D+01 -0.1491216401D-01
|
||
|
0.2177000000D+01 -0.3173538774D-01
|
||
|
0.2877000000D+00 0.1011555363D+01
|
||
|
Atom P2 Shell 20 P 1 bf 46 - 48 0.000000000000 0.000000000000 -1.790814276611
|
||
|
0.8010000000D+00 0.1000000000D+01
|
||
|
Atom P2 Shell 21 P 1 bf 49 - 51 0.000000000000 0.000000000000 -1.790814276611
|
||
|
0.9714000000D-01 0.1000000000D+01
|
||
|
Atom P2 Shell 22 D 1 bf 52 - 56 0.000000000000 0.000000000000 -1.790814276611
|
||
|
0.2160000000D+00 0.1000000000D+01
|
||
|
Atom P2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 -1.790814276611
|
||
|
0.6520000000D+00 0.1000000000D+01
|
||
|
Atom P2 Shell 24 F 1 bf 62 - 68 0.000000000000 0.000000000000 -1.790814276611
|
||
|
0.4520000000D+00 0.1000000000D+01
|
||
|
There are 18 symmetry adapted cartesian basis functions of AG symmetry.
|
||
|
There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
|
||
|
There are 9 symmetry adapted cartesian basis functions of B2G symmetry.
|
||
|
There are 9 symmetry adapted cartesian basis functions of B3G symmetry.
|
||
|
There are 3 symmetry adapted cartesian basis functions of AU symmetry.
|
||
|
There are 18 symmetry adapted cartesian basis functions of B1U symmetry.
|
||
|
There are 9 symmetry adapted cartesian basis functions of B2U symmetry.
|
||
|
There are 9 symmetry adapted cartesian basis functions of B3U symmetry.
|
||
|
There are 15 symmetry adapted basis functions of AG symmetry.
|
||
|
There are 3 symmetry adapted basis functions of B1G symmetry.
|
||
|
There are 8 symmetry adapted basis functions of B2G symmetry.
|
||
|
There are 8 symmetry adapted basis functions of B3G symmetry.
|
||
|
There are 3 symmetry adapted basis functions of AU symmetry.
|
||
|
There are 15 symmetry adapted basis functions of B1U symmetry.
|
||
|
There are 8 symmetry adapted basis functions of B2U symmetry.
|
||
|
There are 8 symmetry adapted basis functions of B3U symmetry.
|
||
|
68 basis functions, 190 primitive gaussians, 78 cartesian basis functions
|
||
|
15 alpha electrons 15 beta electrons
|
||
|
nuclear repulsion energy 62.8205847303 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= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F
|
||
|
Integral buffers will be 131072 words long.
|
||
|
Raffenetti 2 integral format.
|
||
|
Two-electron integral symmetry is turned on.
|
||
|
Leave Link 301 at Wed Mar 27 04:53:37 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= 68 RedAO= T EigKep= 2.78D-03 NBF= 15 3 8 8 3 15 8 8
|
||
|
NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 15 3 8 8 3 15 8 8
|
||
|
Leave Link 302 at Wed Mar 27 04:53:37 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
||
|
DipDrv: MaxL=1.
|
||
|
Leave Link 303 at Wed Mar 27 04:53:37 2019, MaxMem= 33554432 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
||
|
ExpMin= 9.71D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
|
||
|
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
Harris En= -680.814344916195
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
|
||
|
(PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG)
|
||
|
Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG) (DLTG)
|
||
|
(SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTU) (DLTU)
|
||
|
(SGU) (SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU)
|
||
|
(DLTG) (DLTG) (DLTG) (DLTG) (DLTU) (DLTU) (PHIU)
|
||
|
(PHIU) (PIG) (PIG) (PHIG) (PHIG) (SGU) (PIU) (PIU)
|
||
|
(SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU)
|
||
|
(PIG) (PIG) (SGU) (SGG) (SGG) (SGU)
|
||
|
The electronic state of the initial guess is 1-SGG.
|
||
|
Leave Link 401 at Wed Mar 27 04:53:37 2019, MaxMem= 33554432 cpu: 0.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
|
||
|
Restricted open shell SCF:
|
||
|
Using DIIS extrapolation, IDIIS= 1040.
|
||
|
Integral symmetry usage will be decided dynamically.
|
||
|
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=4809903.
|
||
|
IVT= 38098 IEndB= 38098 NGot= 33554432 MDV= 32790873
|
||
|
LenX= 32790873 LenY= 32784348
|
||
|
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= 2346 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -681.432785046281
|
||
|
DIIS: error= 6.55D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -681.432785046281 IErMin= 1 ErrMin= 6.55D-02
|
||
|
ErrMax= 6.55D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-01 BMatP= 1.74D-01
|
||
|
IDIUse=3 WtCom= 3.45D-01 WtEn= 6.55D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.385 Goal= None Shift= 0.000
|
||
|
GapD= 0.385 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=3.68D-03 MaxDP=5.92D-02 OVMax= 7.22D-02
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -681.461288349489 Delta-E= -0.028503303208 Rises=F Damp=T
|
||
|
DIIS: error= 3.26D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -681.461288349489 IErMin= 2 ErrMin= 3.26D-02
|
||
|
ErrMax= 3.26D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-02 BMatP= 1.74D-01
|
||
|
IDIUse=3 WtCom= 6.74D-01 WtEn= 3.26D-01
|
||
|
Coeff-Com: -0.942D+00 0.194D+01
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.635D+00 0.163D+01
|
||
|
Gap= 0.393 Goal= None Shift= 0.000
|
||
|
RMSDP=1.75D-03 MaxDP=2.93D-02 DE=-2.85D-02 OVMax= 1.99D-02
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -681.489392094780 Delta-E= -0.028103745291 Rises=F Damp=F
|
||
|
DIIS: error= 2.02D-03 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -681.489392094780 IErMin= 3 ErrMin= 2.02D-03
|
||
|
ErrMax= 2.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-05 BMatP= 4.24D-02
|
||
|
IDIUse=3 WtCom= 9.80D-01 WtEn= 2.02D-02
|
||
|
Coeff-Com: -0.102D-03-0.103D-01 0.101D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.100D-03-0.101D-01 0.101D+01
|
||
|
Gap= 0.393 Goal= None Shift= 0.000
|
||
|
RMSDP=2.12D-04 MaxDP=3.35D-03 DE=-2.81D-02 OVMax= 6.49D-03
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -681.489553811245 Delta-E= -0.000161716464 Rises=F Damp=F
|
||
|
DIIS: error= 5.53D-04 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -681.489553811245 IErMin= 4 ErrMin= 5.53D-04
|
||
|
ErrMax= 5.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-06 BMatP= 8.46D-05
|
||
|
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.53D-03
|
||
|
Coeff-Com: 0.332D-01-0.705D-01-0.826D-01 0.112D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.330D-01-0.702D-01-0.822D-01 0.112D+01
|
||
|
Gap= 0.394 Goal= None Shift= 0.000
|
||
|
RMSDP=7.05D-05 MaxDP=1.19D-03 DE=-1.62D-04 OVMax= 2.07D-03
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -681.489575264623 Delta-E= -0.000021453379 Rises=F Damp=F
|
||
|
DIIS: error= 1.24D-04 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -681.489575264623 IErMin= 5 ErrMin= 1.24D-04
|
||
|
ErrMax= 1.24D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-07 BMatP= 8.18D-06
|
||
|
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.24D-03
|
||
|
Coeff-Com: -0.495D-02 0.120D-01-0.424D-01-0.232D+00 0.127D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.495D-02 0.120D-01-0.424D-01-0.232D+00 0.127D+01
|
||
|
Gap= 0.394 Goal= None Shift= 0.000
|
||
|
RMSDP=2.25D-05 MaxDP=3.38D-04 DE=-2.15D-05 OVMax= 6.89D-04
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -681.489576953765 Delta-E= -0.000001689142 Rises=F Damp=F
|
||
|
DIIS: error= 2.45D-05 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -681.489576953765 IErMin= 6 ErrMin= 2.45D-05
|
||
|
ErrMax= 2.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 5.11D-07
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.409D-03-0.119D-02 0.126D-01 0.139D-01-0.231D+00 0.121D+01
|
||
|
Coeff: 0.409D-03-0.119D-02 0.126D-01 0.139D-01-0.231D+00 0.121D+01
|
||
|
Gap= 0.394 Goal= None Shift= 0.000
|
||
|
RMSDP=2.91D-06 MaxDP=4.07D-05 DE=-1.69D-06 OVMax= 1.24D-04
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -681.489576993041 Delta-E= -0.000000039276 Rises=F Damp=F
|
||
|
DIIS: error= 6.96D-06 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -681.489576993041 IErMin= 7 ErrMin= 6.96D-06
|
||
|
ErrMax= 6.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-10 BMatP= 1.13D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.121D-03-0.228D-03-0.225D-02 0.930D-02 0.444D-02-0.403D+00
|
||
|
Coeff-Com: 0.139D+01
|
||
|
Coeff: 0.121D-03-0.228D-03-0.225D-02 0.930D-02 0.444D-02-0.403D+00
|
||
|
Coeff: 0.139D+01
|
||
|
Gap= 0.394 Goal= None Shift= 0.000
|
||
|
RMSDP=1.02D-06 MaxDP=1.33D-05 DE=-3.93D-08 OVMax= 4.39D-05
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -681.489576995740 Delta-E= -0.000000002699 Rises=F Damp=F
|
||
|
DIIS: error= 2.10D-07 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -681.489576995740 IErMin= 8 ErrMin= 2.10D-07
|
||
|
ErrMax= 2.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-12 BMatP= 7.02D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.250D-04 0.480D-04 0.355D-03-0.170D-02-0.932D-04 0.736D-01
|
||
|
Coeff-Com: -0.285D+00 0.121D+01
|
||
|
Coeff: -0.250D-04 0.480D-04 0.355D-03-0.170D-02-0.932D-04 0.736D-01
|
||
|
Coeff: -0.285D+00 0.121D+01
|
||
|
Gap= 0.394 Goal= None Shift= 0.000
|
||
|
RMSDP=5.08D-08 MaxDP=6.39D-07 DE=-2.70D-09 OVMax= 1.60D-06
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -681.489576995744 Delta-E= -0.000000000004 Rises=F Damp=F
|
||
|
DIIS: error= 2.38D-08 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 9 EnMin= -681.489576995744 IErMin= 9 ErrMin= 2.38D-08
|
||
|
ErrMax= 2.38D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.52D-14 BMatP= 2.47D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.463D-05-0.878D-05-0.580D-04 0.279D-03 0.517D-04-0.129D-01
|
||
|
Coeff-Com: 0.513D-01-0.266D+00 0.123D+01
|
||
|
Coeff: 0.463D-05-0.878D-05-0.580D-04 0.279D-03 0.517D-04-0.129D-01
|
||
|
Coeff: 0.513D-01-0.266D+00 0.123D+01
|
||
|
Gap= 0.394 Goal= None Shift= 0.000
|
||
|
RMSDP=5.99D-09 MaxDP=7.30D-08 DE=-4.09D-12 OVMax= 1.13D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -681.489576996 A.U. after 9 cycles
|
||
|
NFock= 9 Conv=0.60D-08 -V/T= 2.0001
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 6.813876540484D+02 PE=-1.749863163571D+03 EE= 3.241653477964D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.0000, after 0.0000
|
||
|
Leave Link 502 at Wed Mar 27 04:53:38 2019, MaxMem= 33554432 cpu: 0.6
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 8 NOp2=8 NOpUse= 8 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= 9.71D-02 ExpMax= 3.12D+05 ExpMxC= 9.87D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
|
||
|
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
|
||
|
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
|
||
|
Largest valence mixing into a core orbital is 5.44D-04
|
||
|
Largest core mixing into a valence orbital is 2.14D-04
|
||
|
Largest valence mixing into a core orbital is 5.44D-04
|
||
|
Largest core mixing into a valence orbital is 2.14D-04
|
||
|
Range of M.O.s used for correlation: 11 68
|
||
|
NBasis= 68 NAE= 15 NBE= 15 NFC= 10 NFV= 0
|
||
|
NROrb= 58 NOA= 5 NOB= 5 NVA= 53 NVB= 53
|
||
|
Singles contribution to E2= -0.7357130785D-15
|
||
|
Leave Link 801 at Wed Mar 27 04:53:39 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= 5 LenV= 33215346
|
||
|
LASXX= 58091 LTotXX= 58091 LenRXX= 120489
|
||
|
LTotAB= 62398 MaxLAS= 502860 LenRXY= 0
|
||
|
NonZer= 178580 LenScr= 720896 LnRSAI= 502860
|
||
|
LnScr1= 1441792 LExtra= 0 Total= 2786037
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 5.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 4 MOrb= 5 LenV= 33215346
|
||
|
LASXX= 58091 LTotXX= 58091 LenRXX= 110009
|
||
|
LTotAB= 51918 MaxLAS= 502860 LenRXY= 0
|
||
|
NonZer= 168100 LenScr= 720896 LnRSAI= 502860
|
||
|
LnScr1= 1441792 LExtra= 0 Total= 2775557
|
||
|
MaxDsk= -1 SrtSym= T ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 5.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.2198126352D-01 E2= -0.3398005649D-01
|
||
|
alpha-beta T2 = 0.1264437896D+00 E2= -0.2114663401D+00
|
||
|
beta-beta T2 = 0.2198126352D-01 E2= -0.3398005649D-01
|
||
|
ANorm= 0.1081853186D+01
|
||
|
E2 = -0.2794264531D+00 EUMP2 = -0.68176900344881D+03
|
||
|
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
|
||
|
E(PUHF)= -0.68148957700D+03 E(PMP2)= -0.68176900345D+03
|
||
|
Leave Link 804 at Wed Mar 27 04:53:40 2019, MaxMem= 33554432 cpu: 1.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 10 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=4702969.
|
||
|
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= 2346 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= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
MP4(R+Q)= 0.31119378D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 1.5419130D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2657505069
|
||
|
E3= -0.16739646D-01 EROMP3= -0.68178574309D+03
|
||
|
E4(SDQ)= 0.12940951D-03 ROMP4(SDQ)= -0.68178561368D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.26504672 E(Corr)= -681.75462372
|
||
|
NORM(A)= 0.10725360D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 4.4639583D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2746025785
|
||
|
DE(Corr)= -0.28233096 E(CORR)= -681.77190796 Delta=-1.73D-02
|
||
|
NORM(A)= 0.10774881D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 2.6283172D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2827031973
|
||
|
DE(Corr)= -0.28814229 E(CORR)= -681.77771928 Delta=-5.81D-03
|
||
|
NORM(A)= 0.10836032D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 2.1079825D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.2943215736
|
||
|
DE(Corr)= -0.28937839 E(CORR)= -681.77895539 Delta=-1.24D-03
|
||
|
NORM(A)= 0.10956057D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 2.4425000D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2949940490
|
||
|
DE(Corr)= -0.29522538 E(CORR)= -681.78480238 Delta=-5.85D-03
|
||
|
NORM(A)= 0.10967927D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 1.4840573D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.2958475123
|
||
|
DE(Corr)= -0.29542397 E(CORR)= -681.78500097 Delta=-1.99D-04
|
||
|
NORM(A)= 0.10978859D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 1.4771964D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.2958349184
|
||
|
DE(Corr)= -0.29583953 E(CORR)= -681.78541652 Delta=-4.16D-04
|
||
|
NORM(A)= 0.10978925D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 5.2122185D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.2958397225
|
||
|
DE(Corr)= -0.29583904 E(CORR)= -681.78541604 Delta= 4.84D-07
|
||
|
NORM(A)= 0.10978920D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 1.5359233D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.2958378665
|
||
|
DE(Corr)= -0.29583757 E(CORR)= -681.78541457 Delta= 1.47D-06
|
||
|
NORM(A)= 0.10978918D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 5.7068110D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.2958388912
|
||
|
DE(Corr)= -0.29583857 E(CORR)= -681.78541557 Delta=-9.99D-07
|
||
|
NORM(A)= 0.10978921D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 1.2353878D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.2958386360
|
||
|
DE(Corr)= -0.29583860 E(CORR)= -681.78541560 Delta=-3.00D-08
|
||
|
NORM(A)= 0.10978920D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 3.7576063D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.2958387370
|
||
|
DE(Corr)= -0.29583871 E(CORR)= -681.78541570 Delta=-1.06D-07
|
||
|
NORM(A)= 0.10978921D+01
|
||
|
Iteration Nr. 13
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 70
|
||
|
NAB= 25 NAA= 10 NBB= 10.
|
||
|
Norm of the A-vectors is 1.5188566D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.2958387061
|
||
|
DE(Corr)= -0.29583869 E(CORR)= -681.78541569 Delta= 1.23D-08
|
||
|
NORM(A)= 0.10978921D+01
|
||
|
CI/CC converged in 13 iterations to DelEn= 1.23D-08 Conv= 1.00D-07 ErrA1= 1.52D-06 Conv= 1.00D-05
|
||
|
Dominant configurations:
|
||
|
***********************
|
||
|
Spin Case I J A B Value
|
||
|
ABAB 15 15 16 16 -0.117213D+00
|
||
|
ABAB 14 14 17 17 -0.117213D+00
|
||
|
Largest amplitude= 1.17D-01
|
||
|
Time for triples= 114.42 seconds.
|
||
|
T4(CCSD)= -0.22241623D-01
|
||
|
T5(CCSD)= 0.59631063D-03
|
||
|
CCSD(T)= -0.68180706100D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Wed Mar 27 05:05:53 2019, MaxMem= 33554432 cpu: 122.5
|
||
|
(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 (SGG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
|
||
|
(PIG) (SGU) (SGG) (SGU) (SGG) (PIU) (PIU)
|
||
|
Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (DLTG)
|
||
|
(DLTG) (SGU) (PIG) (PIG) (PIU) (PIU) (DLTU) (DLTU)
|
||
|
(SGU) (PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU)
|
||
|
(DLTG) (DLTG) (DLTG) (DLTG) (PHIU) (PHIU) (DLTU)
|
||
|
(DLTU) (PHIG) (PHIG) (PIG) (PIG) (SGU) (PIU) (PIU)
|
||
|
(SGG) (DLTU) (DLTU) (PIG) (PIG) (SGU) (PIU) (PIU)
|
||
|
(PIG) (PIG) (SGU) (SGG) (SGG) (SGU)
|
||
|
The electronic state is 1-SGG.
|
||
|
Alpha occ. eigenvalues -- -79.97334 -79.97333 -7.51630 -7.51561 -5.40821
|
||
|
Alpha occ. eigenvalues -- -5.40715 -5.40715 -5.40689 -5.40689 -5.40590
|
||
|
Alpha occ. eigenvalues -- -0.89983 -0.60600 -0.40640 -0.36971 -0.36971
|
||
|
Alpha virt. eigenvalues -- 0.02410 0.02410 0.17540 0.29180 0.33754
|
||
|
Alpha virt. eigenvalues -- 0.33754 0.37443 0.37840 0.37840 0.40006
|
||
|
Alpha virt. eigenvalues -- 0.46567 0.46567 0.47266 0.47266 0.55357
|
||
|
Alpha virt. eigenvalues -- 0.55357 0.62439 0.78541 0.78541 0.78591
|
||
|
Alpha virt. eigenvalues -- 1.07871 1.35158 1.35254 1.35254 1.42356
|
||
|
Alpha virt. eigenvalues -- 1.42356 1.50328 1.50328 1.51199 1.51199
|
||
|
Alpha virt. eigenvalues -- 1.55136 1.55136 1.64737 1.64737 1.65790
|
||
|
Alpha virt. eigenvalues -- 1.65790 1.71711 1.83016 1.83016 1.90484
|
||
|
Alpha virt. eigenvalues -- 1.93317 1.93317 2.08582 2.08582 2.15452
|
||
|
Alpha virt. eigenvalues -- 2.20460 2.20460 2.62328 2.62328 2.71723
|
||
|
Alpha virt. eigenvalues -- 2.84079 3.06320 4.66315
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
|
||
|
Eigenvalues -- -79.97334 -79.97333 -7.51630 -7.51561 -5.40821
|
||
|
1 1 P 1S 0.70783 0.70783 -0.19267 -0.19276 -0.00036
|
||
|
2 2S -0.00237 -0.00233 0.70288 0.70280 0.00156
|
||
|
3 3S 0.00026 0.00038 -0.00583 -0.00702 -0.00117
|
||
|
4 4S -0.00061 -0.00066 0.04315 0.04366 -0.00066
|
||
|
5 5S -0.00007 -0.00006 0.00164 0.00299 0.00034
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.00003 -0.00004 -0.00040 -0.00031 0.67940
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ -0.00001 -0.00014 -0.00018 0.00090 -0.00150
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00004 0.00005 -0.00037 -0.00039 0.05408
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00001 0.00000 -0.00030 -0.00082 0.00074
|
||
|
18 10D 0 0.00000 0.00005 0.00050 0.00003 0.00030
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00001 0.00001 -0.00014 -0.00036 -0.00064
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 -0.00001 -0.00002 -0.00015 0.00005 -0.00006
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 0.70783 -0.70783 -0.19267 0.19276 -0.00036
|
||
|
36 2S -0.00237 0.00233 0.70288 -0.70280 0.00156
|
||
|
37 3S 0.00026 -0.00038 -0.00583 0.00702 -0.00117
|
||
|
38 4S -0.00061 0.00066 0.04315 -0.04366 -0.00066
|
||
|
39 5S -0.00007 0.00006 0.00164 -0.00299 0.00034
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00003 -0.00004 0.00040 -0.00031 -0.67940
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00001 -0.00014 0.00018 0.00090 0.00150
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ -0.00004 0.00005 0.00037 -0.00039 -0.05408
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ -0.00001 0.00000 0.00030 -0.00082 -0.00074
|
||
|
52 10D 0 0.00000 -0.00005 0.00050 -0.00003 0.00030
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 -0.00001 -0.00001 -0.00014 0.00036 -0.00064
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00001 -0.00002 0.00015 0.00005 0.00006
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
(PIU)--O (PIU)--O (PIG)--O (PIG)--O (SGU)--O
|
||
|
Eigenvalues -- -5.40715 -5.40715 -5.40689 -5.40689 -5.40590
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 -0.00006
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00076
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00060
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 -0.00089
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00474
|
||
|
6 6PX 0.00000 0.67923 0.67926 0.00000 0.00000
|
||
|
7 6PY 0.67923 0.00000 0.00000 0.67926 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.68020
|
||
|
9 7PX 0.00000 -0.00277 -0.00366 0.00000 0.00000
|
||
|
10 7PY -0.00277 0.00000 0.00000 -0.00366 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00459
|
||
|
12 8PX 0.00000 0.05514 0.05536 0.00000 0.00000
|
||
|
13 8PY 0.05514 0.00000 0.00000 0.05536 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.05382
|
||
|
15 9PX 0.00000 0.00104 0.00121 0.00000 0.00000
|
||
|
16 9PY 0.00104 0.00000 0.00000 0.00121 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00152
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00168
|
||
|
19 10D+1 0.00000 -0.00010 0.00078 0.00000 0.00000
|
||
|
20 10D-1 -0.00010 0.00000 0.00000 0.00078 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 -0.00008
|
||
|
24 11D+1 0.00000 -0.00001 0.00017 0.00000 0.00000
|
||
|
25 11D-1 -0.00001 0.00000 0.00000 0.00017 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 -0.00010
|
||
|
29 12F+1 0.00000 0.00010 -0.00042 0.00000 0.00000
|
||
|
30 12F-1 0.00010 0.00000 0.00000 -0.00042 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00006
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 -0.00076
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 -0.00060
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 0.00089
|
||
|
39 5S 0.00000 0.00000 0.00000 0.00000 -0.00474
|
||
|
40 6PX 0.00000 0.67923 -0.67926 0.00000 0.00000
|
||
|
41 6PY 0.67923 0.00000 0.00000 -0.67926 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.68020
|
||
|
43 7PX 0.00000 -0.00277 0.00366 0.00000 0.00000
|
||
|
44 7PY -0.00277 0.00000 0.00000 0.00366 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00459
|
||
|
46 8PX 0.00000 0.05514 -0.05536 0.00000 0.00000
|
||
|
47 8PY 0.05514 0.00000 0.00000 -0.05536 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.05382
|
||
|
49 9PX 0.00000 0.00104 -0.00121 0.00000 0.00000
|
||
|
50 9PY 0.00104 0.00000 0.00000 -0.00121 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00152
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00168
|
||
|
53 10D+1 0.00000 0.00010 0.00078 0.00000 0.00000
|
||
|
54 10D-1 0.00010 0.00000 0.00000 0.00078 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00008
|
||
|
58 11D+1 0.00000 0.00001 0.00017 0.00000 0.00000
|
||
|
59 11D-1 0.00001 0.00000 0.00000 0.00017 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 -0.00010
|
||
|
63 12F+1 0.00000 0.00010 0.00042 0.00000 0.00000
|
||
|
64 12F-1 0.00010 0.00000 0.00000 0.00042 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
(SGG)--O (SGU)--O (SGG)--O (PIU)--O (PIU)--O
|
||
|
Eigenvalues -- -0.89983 -0.60600 -0.40640 -0.36971 -0.36971
|
||
|
1 1 P 1S 0.05035 0.05052 0.01332 0.00000 0.00000
|
||
|
2 2S -0.19496 -0.19328 -0.05725 0.00000 0.00000
|
||
|
3 3S 0.38428 0.41705 0.10545 0.00000 0.00000
|
||
|
4 4S 0.04019 0.05359 0.01798 0.00000 0.00000
|
||
|
5 5S 0.17440 0.29254 0.24993 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.15024
|
||
|
7 6PY 0.00000 0.00000 0.00000 -0.15024 0.00000
|
||
|
8 6PZ 0.06723 -0.06345 -0.17609 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.33774
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.33774 0.00000
|
||
|
11 7PZ -0.10829 0.14579 0.37941 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.09529
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.09529 0.00000
|
||
|
14 8PZ -0.03550 0.04203 0.11802 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.24979
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.24979 0.00000
|
||
|
17 9PZ -0.02019 0.07158 0.20840 0.00000 0.00000
|
||
|
18 10D 0 0.02086 -0.00671 -0.02176 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 -0.05237
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.05237 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.02913 -0.00923 -0.03192 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.03674
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.03674 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 -0.00844 0.00049 0.00541 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.01240
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.01240 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 0.05035 -0.05052 0.01332 0.00000 0.00000
|
||
|
36 2S -0.19496 0.19328 -0.05725 0.00000 0.00000
|
||
|
37 3S 0.38428 -0.41705 0.10545 0.00000 0.00000
|
||
|
38 4S 0.04019 -0.05359 0.01798 0.00000 0.00000
|
||
|
39 5S 0.17440 -0.29254 0.24993 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 -0.15024
|
||
|
41 6PY 0.00000 0.00000 0.00000 -0.15024 0.00000
|
||
|
42 6PZ -0.06723 -0.06345 0.17609 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.33774
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.33774 0.00000
|
||
|
45 7PZ 0.10829 0.14579 -0.37941 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.09529
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.09529 0.00000
|
||
|
48 8PZ 0.03550 0.04203 -0.11802 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.24979
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.24979 0.00000
|
||
|
51 9PZ 0.02019 0.07158 -0.20840 0.00000 0.00000
|
||
|
52 10D 0 0.02086 0.00671 -0.02176 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.05237
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.05237 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.02913 0.00923 -0.03192 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.03674
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.03674 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00844 0.00049 -0.00541 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.01240
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.01240 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
(PIG)--V (PIG)--V (SGU)--V (SGG)--V (PIU)--V
|
||
|
Eigenvalues -- 0.02410 0.02410 0.17540 0.29180 0.33754
|
||
|
1 1 P 1S 0.00000 0.00000 0.02311 0.02555 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.12382 0.06916 0.00000
|
||
|
3 3S 0.00000 0.00000 0.12239 0.58553 0.00000
|
||
|
4 4S 0.00000 0.00000 -0.04891 0.02324 0.00000
|
||
|
5 5S 0.00000 0.00000 3.20937 -0.46080 0.00000
|
||
|
6 6PX 0.00000 -0.14693 0.00000 0.00000 0.05084
|
||
|
7 6PY -0.14693 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.04522 0.03464 0.00000
|
||
|
9 7PX 0.00000 0.29302 0.00000 0.00000 -0.50362
|
||
|
10 7PY 0.29302 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 -0.34762 -0.35036 0.00000
|
||
|
12 8PX 0.00000 0.10563 0.00000 0.00000 0.00713
|
||
|
13 8PY 0.10563 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -0.00788 -0.00644 0.00000
|
||
|
15 9PX 0.00000 0.61536 0.00000 0.00000 0.64239
|
||
|
16 9PY 0.61536 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 -2.43230 0.66881 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.32636 0.20260 0.00000
|
||
|
19 10D+1 0.00000 0.03314 0.00000 0.00000 0.35748
|
||
|
20 10D-1 0.03314 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.07110 0.10486 0.00000
|
||
|
24 11D+1 0.00000 0.03282 0.00000 0.00000 0.08200
|
||
|
25 11D-1 0.03282 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 -0.04912 0.01380 0.00000
|
||
|
29 12F+1 0.00000 -0.00379 0.00000 0.00000 -0.00388
|
||
|
30 12F-1 -0.00379 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 0.00000 0.00000 -0.02311 0.02555 0.00000
|
||
|
36 2S 0.00000 0.00000 0.12382 0.06916 0.00000
|
||
|
37 3S 0.00000 0.00000 -0.12239 0.58553 0.00000
|
||
|
38 4S 0.00000 0.00000 0.04891 0.02324 0.00000
|
||
|
39 5S 0.00000 0.00000 -3.20937 -0.46080 0.00000
|
||
|
40 6PX 0.00000 0.14693 0.00000 0.00000 0.05084
|
||
|
41 6PY 0.14693 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.04522 -0.03464 0.00000
|
||
|
43 7PX 0.00000 -0.29302 0.00000 0.00000 -0.50362
|
||
|
44 7PY -0.29302 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00000 0.00000 -0.34762 0.35036 0.00000
|
||
|
46 8PX 0.00000 -0.10563 0.00000 0.00000 0.00713
|
||
|
47 8PY -0.10563 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.00000 -0.00788 0.00644 0.00000
|
||
|
49 9PX 0.00000 -0.61536 0.00000 0.00000 0.64239
|
||
|
50 9PY -0.61536 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00000 0.00000 -2.43230 -0.66881 0.00000
|
||
|
52 10D 0 0.00000 0.00000 -0.32636 0.20260 0.00000
|
||
|
53 10D+1 0.00000 0.03314 0.00000 0.00000 -0.35748
|
||
|
54 10D-1 0.03314 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.07110 0.10486 0.00000
|
||
|
58 11D+1 0.00000 0.03282 0.00000 0.00000 -0.08200
|
||
|
59 11D-1 0.03282 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 -0.04912 -0.01380 0.00000
|
||
|
63 12F+1 0.00000 0.00379 0.00000 0.00000 -0.00388
|
||
|
64 12F-1 0.00379 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
(PIU)--V (SGG)--V (DLTG)-- (DLTG)-- (SGU)--V
|
||
|
Eigenvalues -- 0.33754 0.37443 0.37840 0.37840 0.40006
|
||
|
1 1 P 1S 0.00000 -0.04145 0.00000 0.00000 0.00213
|
||
|
2 2S 0.00000 -0.04305 0.00000 0.00000 0.05356
|
||
|
3 3S 0.00000 -0.79952 0.00000 0.00000 0.12735
|
||
|
4 4S 0.00000 -0.00493 0.00000 0.00000 -0.12808
|
||
|
5 5S 0.00000 0.99746 0.00000 0.00000 2.80185
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.05084 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.06284 0.00000 0.00000 -0.15681
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY -0.50362 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 -0.62385 0.00000 0.00000 0.10486
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00713 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 -0.00985 0.00000 0.00000 0.15024
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.64239 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.82376 0.00000 0.00000 -2.14936
|
||
|
18 10D 0 0.00000 -0.18545 0.00000 0.00000 0.92494
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.35748 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.59134 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.59134 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.04047 0.00000 0.00000 0.05704
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.08200 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.06796 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.06796 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.03019 0.00000 0.00000 -0.08709
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 -0.00388 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 -0.01485 0.00000
|
||
|
32 12F-2 0.00000 0.00000 -0.01485 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 0.00000 -0.04145 0.00000 0.00000 -0.00213
|
||
|
36 2S 0.00000 -0.04305 0.00000 0.00000 -0.05356
|
||
|
37 3S 0.00000 -0.79952 0.00000 0.00000 -0.12735
|
||
|
38 4S 0.00000 -0.00493 0.00000 0.00000 0.12808
|
||
|
39 5S 0.00000 0.99746 0.00000 0.00000 -2.80185
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.05084 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 -0.06284 0.00000 0.00000 -0.15681
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 7PY -0.50362 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00000 0.62385 0.00000 0.00000 0.10486
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8PY 0.00713 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.00985 0.00000 0.00000 0.15024
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9PY 0.64239 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00000 -0.82376 0.00000 0.00000 -2.14936
|
||
|
52 10D 0 0.00000 -0.18545 0.00000 0.00000 -0.92494
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 -0.35748 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.59134 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.59134 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.04047 0.00000 0.00000 -0.05704
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 -0.08200 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.06796 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.06796 0.00000 0.00000
|
||
|
62 12F 0 0.00000 -0.03019 0.00000 0.00000 -0.08709
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 -0.00388 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.01485 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.01485 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
(PIG)--V (PIG)--V (PIU)--V (PIU)--V (DLTU)--
|
||
|
Eigenvalues -- 0.46567 0.46567 0.47266 0.47266 0.55357
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.12039 0.00000 -0.08853 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.12039 0.00000 -0.08853 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX -0.91774 0.00000 0.73983 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.91774 0.00000 0.73983 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX -0.02890 0.00000 0.01126 0.00000 0.00000
|
||
|
13 8PY 0.00000 -0.02890 0.00000 0.01126 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 1.42177 0.00000 -0.50667 0.00000 0.00000
|
||
|
16 9PY 0.00000 1.42177 0.00000 -0.50667 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 -0.21855 0.00000 0.39992 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.21855 0.00000 0.39992 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.75340
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.01481 0.00000 0.08295 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.01481 0.00000 0.08295 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.07794
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.04938 0.00000 0.01486 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.04938 0.00000 0.01486 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.02112
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PX -0.12039 0.00000 -0.08853 0.00000 0.00000
|
||
|
41 6PY 0.00000 -0.12039 0.00000 -0.08853 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PX 0.91774 0.00000 0.73983 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.91774 0.00000 0.73983 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8PX 0.02890 0.00000 0.01126 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.02890 0.00000 0.01126 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9PX -1.42177 0.00000 -0.50667 0.00000 0.00000
|
||
|
50 9PY 0.00000 -1.42177 0.00000 -0.50667 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+1 -0.21855 0.00000 -0.39992 0.00000 0.00000
|
||
|
54 10D-1 0.00000 -0.21855 0.00000 -0.39992 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 -0.75340
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.01481 0.00000 -0.08295 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.01481 0.00000 -0.08295 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 -0.07794
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 -0.04938 0.00000 0.01486 0.00000 0.00000
|
||
|
64 12F-1 0.00000 -0.04938 0.00000 0.01486 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.02112
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
(DLTU)-- (SGU)--V (PIG)--V (PIG)--V (SGG)--V
|
||
|
Eigenvalues -- 0.55357 0.62439 0.78541 0.78541 0.78591
|
||
|
1 1 P 1S 0.00000 -0.06579 0.00000 0.00000 0.04141
|
||
|
2 2S 0.00000 -0.14150 0.00000 0.00000 0.17246
|
||
|
3 3S 0.00000 -1.51021 0.00000 0.00000 1.11618
|
||
|
4 4S 0.00000 -0.33348 0.00000 0.00000 0.10232
|
||
|
5 5S 0.00000 7.07985 0.00000 0.00000 -0.65078
|
||
|
6 6PX 0.00000 0.00000 0.04080 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.04080 0.00000
|
||
|
8 6PZ 0.00000 -0.07710 0.00000 0.00000 -0.01126
|
||
|
9 7PX 0.00000 0.00000 -0.25006 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 -0.25006 0.00000
|
||
|
11 7PZ 0.00000 -0.72176 0.00000 0.00000 -0.69628
|
||
|
12 8PX 0.00000 0.00000 -0.02116 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 -0.02116 0.00000
|
||
|
14 8PZ 0.00000 0.16627 0.00000 0.00000 0.04798
|
||
|
15 9PX 0.00000 0.00000 -0.75483 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 -0.75483 0.00000
|
||
|
17 9PZ 0.00000 -3.26855 0.00000 0.00000 0.90854
|
||
|
18 10D 0 0.00000 0.82577 0.00000 0.00000 -0.82186
|
||
|
19 10D+1 0.00000 0.00000 1.26838 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 1.26838 0.00000
|
||
|
21 10D+2 0.75340 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.04201 0.00000 0.00000 -0.12716
|
||
|
24 11D+1 0.00000 0.00000 0.06309 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.06309 0.00000
|
||
|
26 11D+2 0.07794 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 -0.18126 0.00000 0.00000 -0.00716
|
||
|
29 12F+1 0.00000 0.00000 0.00647 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00647 0.00000
|
||
|
31 12F+2 0.02112 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 0.00000 0.06579 0.00000 0.00000 0.04141
|
||
|
36 2S 0.00000 0.14150 0.00000 0.00000 0.17246
|
||
|
37 3S 0.00000 1.51021 0.00000 0.00000 1.11618
|
||
|
38 4S 0.00000 0.33348 0.00000 0.00000 0.10232
|
||
|
39 5S 0.00000 -7.07985 0.00000 0.00000 -0.65078
|
||
|
40 6PX 0.00000 0.00000 -0.04080 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 -0.04080 0.00000
|
||
|
42 6PZ 0.00000 -0.07710 0.00000 0.00000 0.01126
|
||
|
43 7PX 0.00000 0.00000 0.25006 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.25006 0.00000
|
||
|
45 7PZ 0.00000 -0.72176 0.00000 0.00000 0.69628
|
||
|
46 8PX 0.00000 0.00000 0.02116 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.02116 0.00000
|
||
|
48 8PZ 0.00000 0.16627 0.00000 0.00000 -0.04798
|
||
|
49 9PX 0.00000 0.00000 0.75483 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.75483 0.00000
|
||
|
51 9PZ 0.00000 -3.26855 0.00000 0.00000 -0.90854
|
||
|
52 10D 0 0.00000 -0.82577 0.00000 0.00000 -0.82186
|
||
|
53 10D+1 0.00000 0.00000 1.26838 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 1.26838 0.00000
|
||
|
55 10D+2 -0.75340 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 -0.04201 0.00000 0.00000 -0.12716
|
||
|
58 11D+1 0.00000 0.00000 0.06309 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.06309 0.00000
|
||
|
60 11D+2 -0.07794 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 -0.18126 0.00000 0.00000 0.00716
|
||
|
63 12F+1 0.00000 0.00000 -0.00647 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 -0.00647 0.00000
|
||
|
65 12F+2 0.02112 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
(SGU)--V (SGG)--V (PIU)--V (PIU)--V (DLTG)--
|
||
|
Eigenvalues -- 1.07871 1.35158 1.35254 1.35254 1.42356
|
||
|
1 1 P 1S 0.00896 -0.00348 0.00000 0.00000 0.00000
|
||
|
2 2S -0.08075 0.01707 0.00000 0.00000 0.00000
|
||
|
3 3S -0.03645 -0.07681 0.00000 0.00000 0.00000
|
||
|
4 4S -0.23167 -0.15893 0.00000 0.00000 0.00000
|
||
|
5 5S 6.67552 0.03273 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 -0.01503 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 -0.01503 0.00000
|
||
|
8 6PZ 0.11605 -0.04072 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.06677 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.06677 0.00000
|
||
|
11 7PZ -2.15781 -0.12108 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00375 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00375 0.00000
|
||
|
14 8PZ -0.02036 0.16288 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 -0.08825 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 -0.08825 0.00000
|
||
|
17 9PZ -3.15416 -0.06792 0.00000 0.00000 0.00000
|
||
|
18 10D 0 2.05133 0.67298 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 -0.49386 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.49386 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.24558
|
||
|
23 11D 0 -0.03790 -0.65662 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.64147 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.64147 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.23285
|
||
|
28 12F 0 -0.04886 0.30856 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 -0.36983 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 -0.36983 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.61555
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S -0.00896 -0.00348 0.00000 0.00000 0.00000
|
||
|
36 2S 0.08075 0.01707 0.00000 0.00000 0.00000
|
||
|
37 3S 0.03645 -0.07681 0.00000 0.00000 0.00000
|
||
|
38 4S 0.23167 -0.15893 0.00000 0.00000 0.00000
|
||
|
39 5S -6.67552 0.03273 0.00000 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 -0.01503 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 -0.01503 0.00000
|
||
|
42 6PZ 0.11605 0.04072 0.00000 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.06677 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.06677 0.00000
|
||
|
45 7PZ -2.15781 0.12108 0.00000 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00375 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00375 0.00000
|
||
|
48 8PZ -0.02036 -0.16288 0.00000 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 -0.08825 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 -0.08825 0.00000
|
||
|
51 9PZ -3.15416 0.06792 0.00000 0.00000 0.00000
|
||
|
52 10D 0 -2.05133 0.67298 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.49386 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.49386 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.24558
|
||
|
57 11D 0 0.03790 -0.65662 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 -0.64147 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 -0.64147 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 -0.23285
|
||
|
62 12F 0 -0.04886 -0.30856 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 -0.36983 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 -0.36983 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 -0.61555
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
(DLTG)-- (DLTG)-- (DLTG)-- (PHIU)-- (PHIU)--
|
||
|
Eigenvalues -- 1.42356 1.50328 1.50328 1.51199 1.51199
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.24558 0.00000 -0.47536 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -0.47536 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 -0.23285 0.00000 0.84330 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.84330 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.61555 0.00000 0.16014 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.16014 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.68841
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.68841 0.00000
|
||
|
35 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.24558 0.00000 -0.47536 0.00000 0.00000
|
||
|
56 10D-2 0.00000 -0.47536 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 -0.23285 0.00000 0.84330 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.84330 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 -0.61555 0.00000 -0.16014 0.00000 0.00000
|
||
|
66 12F-2 0.00000 -0.16014 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.68841
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.68841 0.00000
|
||
|
46 47 48 49 50
|
||
|
(DLTU)-- (DLTU)-- (PHIG)-- (PHIG)-- (PIG)--V
|
||
|
Eigenvalues -- 1.55136 1.55136 1.64737 1.64737 1.65790
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 -0.00639
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 -0.19609
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.03131
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.63116
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 1.28343
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 -0.67461 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -0.67461 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.93473
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.89018 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.89018 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 -0.18742
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 -0.06924 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 -0.06924 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.72742 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.72742 0.00000 0.00000
|
||
|
35 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00639
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.19609
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 -0.03131
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.63116
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 1.28343
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.67461 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.67461 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 -0.93473
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 -0.89018 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 -0.89018 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.18742
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 -0.06924 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 -0.06924 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 -0.72742 0.00000
|
||
|
68 12F-3 0.00000 0.00000 -0.72742 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
(PIG)--V (SGU)--V (PIU)--V (PIU)--V (SGG)--V
|
||
|
Eigenvalues -- 1.65790 1.71711 1.83016 1.83016 1.90484
|
||
|
1 1 P 1S 0.00000 0.00655 0.00000 0.00000 -0.02294
|
||
|
2 2S 0.00000 0.17380 0.00000 0.00000 -0.11846
|
||
|
3 3S 0.00000 0.43249 0.00000 0.00000 -0.75172
|
||
|
4 4S 0.00000 -0.28385 0.00000 0.00000 -0.22773
|
||
|
5 5S 0.00000 3.31685 0.00000 0.00000 0.38527
|
||
|
6 6PX 0.00000 0.00000 -0.01655 0.00000 0.00000
|
||
|
7 6PY -0.00639 0.00000 0.00000 -0.01655 0.00000
|
||
|
8 6PZ 0.00000 -0.02797 0.00000 0.00000 0.28505
|
||
|
9 7PX 0.00000 0.00000 -0.28428 0.00000 0.00000
|
||
|
10 7PY -0.19609 0.00000 0.00000 -0.28428 0.00000
|
||
|
11 7PZ 0.00000 -1.20567 0.00000 0.00000 1.01808
|
||
|
12 8PX 0.00000 0.00000 0.06370 0.00000 0.00000
|
||
|
13 8PY 0.03131 0.00000 0.00000 0.06370 0.00000
|
||
|
14 8PZ 0.00000 0.05844 0.00000 0.00000 -0.61717
|
||
|
15 9PX 0.00000 0.00000 0.08787 0.00000 0.00000
|
||
|
16 9PY -0.63116 0.00000 0.00000 0.08787 0.00000
|
||
|
17 9PZ 0.00000 -1.71507 0.00000 0.00000 -0.92110
|
||
|
18 10D 0 0.00000 1.48383 0.00000 0.00000 1.00192
|
||
|
19 10D+1 0.00000 0.00000 -0.38879 0.00000 0.00000
|
||
|
20 10D-1 1.28343 0.00000 0.00000 -0.38879 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.68184 0.00000 0.00000 -0.64937
|
||
|
24 11D+1 0.00000 0.00000 0.64560 0.00000 0.00000
|
||
|
25 11D-1 -0.93473 0.00000 0.00000 0.64560 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 -0.59970 0.00000 0.00000 -0.57536
|
||
|
29 12F+1 0.00000 0.00000 0.53951 0.00000 0.00000
|
||
|
30 12F-1 -0.18742 0.00000 0.00000 0.53951 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 0.00000 -0.00655 0.00000 0.00000 -0.02294
|
||
|
36 2S 0.00000 -0.17380 0.00000 0.00000 -0.11846
|
||
|
37 3S 0.00000 -0.43249 0.00000 0.00000 -0.75172
|
||
|
38 4S 0.00000 0.28385 0.00000 0.00000 -0.22773
|
||
|
39 5S 0.00000 -3.31685 0.00000 0.00000 0.38527
|
||
|
40 6PX 0.00000 0.00000 -0.01655 0.00000 0.00000
|
||
|
41 6PY 0.00639 0.00000 0.00000 -0.01655 0.00000
|
||
|
42 6PZ 0.00000 -0.02797 0.00000 0.00000 -0.28505
|
||
|
43 7PX 0.00000 0.00000 -0.28428 0.00000 0.00000
|
||
|
44 7PY 0.19609 0.00000 0.00000 -0.28428 0.00000
|
||
|
45 7PZ 0.00000 -1.20567 0.00000 0.00000 -1.01808
|
||
|
46 8PX 0.00000 0.00000 0.06370 0.00000 0.00000
|
||
|
47 8PY -0.03131 0.00000 0.00000 0.06370 0.00000
|
||
|
48 8PZ 0.00000 0.05844 0.00000 0.00000 0.61717
|
||
|
49 9PX 0.00000 0.00000 0.08787 0.00000 0.00000
|
||
|
50 9PY 0.63116 0.00000 0.00000 0.08787 0.00000
|
||
|
51 9PZ 0.00000 -1.71507 0.00000 0.00000 0.92110
|
||
|
52 10D 0 0.00000 -1.48383 0.00000 0.00000 1.00192
|
||
|
53 10D+1 0.00000 0.00000 0.38879 0.00000 0.00000
|
||
|
54 10D-1 1.28343 0.00000 0.00000 0.38879 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.68184 0.00000 0.00000 -0.64937
|
||
|
58 11D+1 0.00000 0.00000 -0.64560 0.00000 0.00000
|
||
|
59 11D-1 -0.93473 0.00000 0.00000 -0.64560 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 -0.59970 0.00000 0.00000 0.57536
|
||
|
63 12F+1 0.00000 0.00000 0.53951 0.00000 0.00000
|
||
|
64 12F-1 0.18742 0.00000 0.00000 0.53951 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
(DLTU)-- (DLTU)-- (PIG)--V (PIG)--V (SGU)--V
|
||
|
Eigenvalues -- 1.93317 1.93317 2.08582 2.08582 2.15452
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.02664
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.21623
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 0.20168
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.34805
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 0.81563
|
||
|
6 6PX 0.00000 0.00000 -0.34961 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 -0.34961 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.17214
|
||
|
9 7PX 0.00000 0.00000 -0.52456 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 -0.52456 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.68153
|
||
|
12 8PX 0.00000 0.00000 0.85140 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.85140 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.35243
|
||
|
15 9PX 0.00000 0.00000 0.70619 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.70619 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.33224
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.26460
|
||
|
19 10D+1 0.00000 0.00000 -0.61118 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.61118 0.00000
|
||
|
21 10D+2 -0.33424 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 -0.33424 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.67986
|
||
|
24 11D+1 0.00000 0.00000 -0.07775 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.07775 0.00000
|
||
|
26 11D+2 0.13365 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.13365 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 -0.81305
|
||
|
29 12F+1 0.00000 0.00000 0.75269 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.75269 0.00000
|
||
|
31 12F+2 0.85147 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.85147 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 0.00000 0.00000 0.00000 0.00000 -0.02664
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.21623
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 -0.20168
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 -0.34805
|
||
|
39 5S 0.00000 0.00000 0.00000 0.00000 -0.81563
|
||
|
40 6PX 0.00000 0.00000 0.34961 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.34961 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.17214
|
||
|
43 7PX 0.00000 0.00000 0.52456 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.52456 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 -0.68153
|
||
|
46 8PX 0.00000 0.00000 -0.85140 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 -0.85140 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 -0.35243
|
||
|
49 9PX 0.00000 0.00000 -0.70619 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 -0.70619 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 -0.33224
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 -0.26460
|
||
|
53 10D+1 0.00000 0.00000 -0.61118 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 -0.61118 0.00000
|
||
|
55 10D+2 0.33424 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.33424 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 -0.67986
|
||
|
58 11D+1 0.00000 0.00000 -0.07775 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 -0.07775 0.00000
|
||
|
60 11D+2 -0.13365 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 -0.13365 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 -0.81305
|
||
|
63 12F+1 0.00000 0.00000 -0.75269 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 -0.75269 0.00000
|
||
|
65 12F+2 0.85147 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.85147 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
(PIU)--V (PIU)--V (PIG)--V (PIG)--V (SGU)--V
|
||
|
Eigenvalues -- 2.20460 2.20460 2.62328 2.62328 2.71723
|
||
|
1 1 P 1S 0.00000 0.00000 0.00000 0.00000 0.01828
|
||
|
2 2S 0.00000 0.00000 0.00000 0.00000 -0.77673
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00000 -0.85283
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00000 0.88929
|
||
|
5 5S 0.00000 0.00000 0.00000 0.00000 6.62312
|
||
|
6 6PX -0.50476 0.00000 0.38240 0.00000 0.00000
|
||
|
7 6PY 0.00000 -0.50476 0.00000 0.38240 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.50561
|
||
|
9 7PX -1.18682 0.00000 1.59611 0.00000 0.00000
|
||
|
10 7PY 0.00000 -1.18682 0.00000 1.59611 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 -3.54914
|
||
|
12 8PX 1.30524 0.00000 -1.11351 0.00000 0.00000
|
||
|
13 8PY 0.00000 1.30524 0.00000 -1.11351 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 1.46157
|
||
|
15 9PX 0.39569 0.00000 0.05197 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.39569 0.00000 0.05197 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 -2.59190
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 1.81021
|
||
|
19 10D+1 -0.02969 0.00000 -1.08133 0.00000 0.00000
|
||
|
20 10D-1 0.00000 -0.02969 0.00000 -1.08133 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.15029
|
||
|
24 11D+1 -0.03400 0.00000 -0.08045 0.00000 0.00000
|
||
|
25 11D-1 0.00000 -0.03400 0.00000 -0.08045 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 -0.47506
|
||
|
29 12F+1 0.01027 0.00000 0.97922 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.01027 0.00000 0.97922 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 0.00000 0.00000 0.00000 0.00000 -0.01828
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.77673
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.85283
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 -0.88929
|
||
|
39 5S 0.00000 0.00000 0.00000 0.00000 -6.62312
|
||
|
40 6PX -0.50476 0.00000 -0.38240 0.00000 0.00000
|
||
|
41 6PY 0.00000 -0.50476 0.00000 -0.38240 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 -0.50561
|
||
|
43 7PX -1.18682 0.00000 -1.59611 0.00000 0.00000
|
||
|
44 7PY 0.00000 -1.18682 0.00000 -1.59611 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 -3.54914
|
||
|
46 8PX 1.30524 0.00000 1.11351 0.00000 0.00000
|
||
|
47 8PY 0.00000 1.30524 0.00000 1.11351 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 1.46157
|
||
|
49 9PX 0.39569 0.00000 -0.05197 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.39569 0.00000 -0.05197 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 -2.59190
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 -1.81021
|
||
|
53 10D+1 0.02969 0.00000 -1.08133 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.02969 0.00000 -1.08133 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 -0.15029
|
||
|
58 11D+1 0.03400 0.00000 -0.08045 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.03400 0.00000 -0.08045 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 -0.47506
|
||
|
63 12F+1 0.01027 0.00000 -0.97922 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.01027 0.00000 -0.97922 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68
|
||
|
(SGG)--V (SGG)--V (SGU)--V
|
||
|
Eigenvalues -- 2.84079 3.06320 4.66315
|
||
|
1 1 P 1S 0.02113 0.01104 -0.05334
|
||
|
2 2S 0.79706 -1.59193 -2.11898
|
||
|
3 3S 1.77395 -2.19220 -4.30104
|
||
|
4 4S -0.78307 2.38583 3.17743
|
||
|
5 5S -0.88409 0.78140 -2.67765
|
||
|
6 6PX 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.39551 0.17145 0.37810
|
||
|
9 7PX 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.60321 0.36096 4.43151
|
||
|
12 8PX 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000
|
||
|
14 8PZ -1.20296 -0.49037 -1.25265
|
||
|
15 9PX 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.24168 -0.18951 1.30697
|
||
|
18 10D 0 -0.84633 0.03967 -1.98695
|
||
|
19 10D+1 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.46144 0.05693 -0.62431
|
||
|
24 11D+1 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.56234 0.15795 0.89328
|
||
|
29 12F+1 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 0.02113 0.01104 0.05334
|
||
|
36 2S 0.79706 -1.59193 2.11898
|
||
|
37 3S 1.77395 -2.19220 4.30104
|
||
|
38 4S -0.78307 2.38583 -3.17743
|
||
|
39 5S -0.88409 0.78140 2.67765
|
||
|
40 6PX 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000
|
||
|
42 6PZ -0.39551 -0.17145 0.37810
|
||
|
43 7PX 0.00000 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000
|
||
|
45 7PZ -0.60321 -0.36096 4.43151
|
||
|
46 8PX 0.00000 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000
|
||
|
48 8PZ 1.20296 0.49037 -1.25265
|
||
|
49 9PX 0.00000 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000
|
||
|
51 9PZ -0.24168 0.18951 1.30697
|
||
|
52 10D 0 -0.84633 0.03967 1.98695
|
||
|
53 10D+1 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.46144 0.05693 0.62431
|
||
|
58 11D+1 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000
|
||
|
62 12F 0 -0.56234 -0.15795 0.89328
|
||
|
63 12F+1 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 P 1S 1.08160
|
||
|
2 2S -0.29457 1.06663
|
||
|
3 3S 0.04475 -0.17060 0.33281
|
||
|
4 4S -0.01266 0.04179 0.03913 0.00858
|
||
|
5 5S 0.02590 -0.10160 0.21535 0.02738 0.17849
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.00237 0.01032 -0.01957 -0.00495 -0.04740
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00672 -0.02829 0.05919 0.01032 0.11857
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00209 -0.00837 0.01630 0.00283 0.03587
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00559 -0.02262 0.04407 0.00672 0.06949
|
||
|
18 10D 0 0.00036 -0.00115 0.00292 0.00011 -0.00375
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00067 -0.00241 0.00398 0.00008 -0.00560
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 -0.00033 0.00117 -0.00247 -0.00022 0.00002
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 0.00012 -0.00080 -0.00063 -0.00031 -0.00242
|
||
|
36 2S -0.00080 0.00405 0.00049 0.00114 0.00728
|
||
|
37 3S -0.00063 0.00049 -0.01516 -0.00495 -0.02862
|
||
|
38 4S -0.00031 0.00114 -0.00495 -0.00098 -0.00423
|
||
|
39 5S -0.00242 0.00728 -0.02862 -0.00423 0.00727
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ -0.00406 0.01481 -0.03253 -0.00309 0.01672
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00747 -0.02681 0.06239 0.00539 -0.03331
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00237 -0.00834 0.01882 0.00154 -0.01077
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00195 -0.00620 0.01564 0.00088 -0.02763
|
||
|
52 10D 0 0.00097 -0.00379 0.00851 0.00083 0.00015
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00145 -0.00548 0.01168 0.00110 -0.00019
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00034 -0.00129 0.00288 0.00028 0.00026
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.94532
|
||
|
7 6PY 0.00000 0.94532
|
||
|
8 6PZ 0.00000 0.00000 0.96381
|
||
|
9 7PX -0.05511 0.00000 0.00000 0.11409
|
||
|
10 7PY 0.00000 -0.05511 0.00000 0.00000 0.11409
|
||
|
11 7PZ 0.00000 0.00000 -0.08748 0.00000 0.00000
|
||
|
12 8PX 0.06074 0.00000 0.00000 0.03183 0.00000
|
||
|
13 8PY 0.00000 0.06074 0.00000 0.00000 0.03183
|
||
|
14 8PZ 0.00000 0.00000 0.04752 0.00000 0.00000
|
||
|
15 9PX -0.03600 0.00000 0.00000 0.08436 0.00000
|
||
|
16 9PY 0.00000 -0.03600 0.00000 0.00000 0.08436
|
||
|
17 9PZ 0.00000 0.00000 -0.04312 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00701 0.00000 0.00000
|
||
|
19 10D+1 0.00833 0.00000 0.00000 -0.01769 0.00000
|
||
|
20 10D-1 0.00000 0.00833 0.00000 0.00000 -0.01769
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00768 0.00000 0.00000
|
||
|
24 11D+1 0.00563 0.00000 0.00000 -0.01241 0.00000
|
||
|
25 11D-1 0.00000 0.00563 0.00000 0.00000 -0.01241
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 -0.00166 0.00000 0.00000
|
||
|
29 12F+1 -0.00208 0.00000 0.00000 0.00419 0.00000
|
||
|
30 12F-1 0.00000 -0.00208 0.00000 0.00000 0.00419
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 0.00000 0.00000 0.00406 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 -0.01481 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.03253 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00309 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 -0.01672 0.00000 0.00000
|
||
|
40 6PX 0.02253 0.00000 0.00000 -0.05014 0.00000
|
||
|
41 6PY 0.00000 0.02253 0.00000 0.00000 -0.05014
|
||
|
42 6PZ 0.00000 0.00000 -0.03042 0.00000 0.00000
|
||
|
43 7PX -0.05014 0.00000 0.00000 0.11406 0.00000
|
||
|
44 7PY 0.00000 -0.05014 0.00000 0.00000 0.11406
|
||
|
45 7PZ 0.00000 0.00000 0.06274 0.00000 0.00000
|
||
|
46 8PX -0.01447 0.00000 0.00000 0.03223 0.00000
|
||
|
47 8PY 0.00000 -0.01447 0.00000 0.00000 0.03223
|
||
|
48 8PZ 0.00000 0.00000 0.02037 0.00000 0.00000
|
||
|
49 9PX -0.03765 0.00000 0.00000 0.08437 0.00000
|
||
|
50 9PY 0.00000 -0.03765 0.00000 0.00000 0.08437
|
||
|
51 9PZ 0.00000 0.00000 0.03198 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00387 0.00000 0.00000
|
||
|
53 10D+1 -0.00727 0.00000 0.00000 0.01768 0.00000
|
||
|
54 10D-1 0.00000 -0.00727 0.00000 0.00000 0.01768
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00662 0.00000 0.00000
|
||
|
58 11D+1 -0.00540 0.00000 0.00000 0.01241 0.00000
|
||
|
59 11D-1 0.00000 -0.00540 0.00000 0.00000 0.01241
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00146 0.00000 0.00000
|
||
|
63 12F+1 -0.00151 0.00000 0.00000 0.00419 0.00000
|
||
|
64 12F-1 0.00000 -0.00151 0.00000 0.00000 0.00419
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.17695
|
||
|
12 8PX 0.00000 0.01519
|
||
|
13 8PY 0.00000 0.00000 0.01519
|
||
|
14 8PZ 0.05442 0.00000 0.00000 0.02278
|
||
|
15 9PX 0.00000 0.02393 0.00000 0.00000 0.06240
|
||
|
16 9PY 0.00000 0.00000 0.02393 0.00000 0.00000
|
||
|
17 9PZ 0.09169 0.00000 0.00000 0.02828 0.00000
|
||
|
18 10D 0 -0.01150 0.00000 0.00000 -0.00348 0.00000
|
||
|
19 10D+1 0.00000 -0.00495 0.00000 0.00000 -0.01308
|
||
|
20 10D-1 0.00000 0.00000 -0.00495 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.01661 0.00000 0.00000 -0.00523 0.00000
|
||
|
24 11D+1 0.00000 -0.00349 0.00000 0.00000 -0.00918
|
||
|
25 11D-1 0.00000 0.00000 -0.00349 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00304 0.00000 0.00000 0.00095 0.00000
|
||
|
29 12F+1 0.00000 0.00116 0.00000 0.00000 0.00310
|
||
|
30 12F-1 0.00000 0.00000 0.00116 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S -0.00747 0.00000 0.00000 -0.00237 0.00000
|
||
|
36 2S 0.02681 0.00000 0.00000 0.00834 0.00000
|
||
|
37 3S -0.06239 0.00000 0.00000 -0.01882 0.00000
|
||
|
38 4S -0.00539 0.00000 0.00000 -0.00154 0.00000
|
||
|
39 5S 0.03331 0.00000 0.00000 0.01077 0.00000
|
||
|
40 6PX 0.00000 -0.01447 0.00000 0.00000 -0.03765
|
||
|
41 6PY 0.00000 0.00000 -0.01447 0.00000 0.00000
|
||
|
42 6PZ 0.06274 0.00000 0.00000 0.02037 0.00000
|
||
|
43 7PX 0.00000 0.03223 0.00000 0.00000 0.08437
|
||
|
44 7PY 0.00000 0.00000 0.03223 0.00000 0.00000
|
||
|
45 7PZ -0.13440 0.00000 0.00000 -0.04266 0.00000
|
||
|
46 8PX 0.00000 0.00906 0.00000 0.00000 0.02379
|
||
|
47 8PY 0.00000 0.00000 0.00906 0.00000 0.00000
|
||
|
48 8PZ -0.04266 0.00000 0.00000 -0.01345 0.00000
|
||
|
49 9PX 0.00000 0.02379 0.00000 0.00000 0.06240
|
||
|
50 9PY 0.00000 0.00000 0.02379 0.00000 0.00000
|
||
|
51 9PZ -0.07081 0.00000 0.00000 -0.02242 0.00000
|
||
|
52 10D 0 -0.00953 0.00000 0.00000 -0.00310 0.00000
|
||
|
53 10D+1 0.00000 0.00504 0.00000 0.00000 0.01308
|
||
|
54 10D-1 0.00000 0.00000 0.00504 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 -0.01392 0.00000 0.00000 -0.00444 0.00000
|
||
|
58 11D+1 0.00000 0.00351 0.00000 0.00000 0.00918
|
||
|
59 11D-1 0.00000 0.00000 0.00351 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 -0.00290 0.00000 0.00000 -0.00092 0.00000
|
||
|
63 12F+1 0.00000 0.00121 0.00000 0.00000 0.00310
|
||
|
64 12F-1 0.00000 0.00000 0.00121 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.06240
|
||
|
17 9PZ 0.00000 0.04896
|
||
|
18 10D 0 0.00000 -0.00544 0.00096
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00274
|
||
|
20 10D-1 -0.01308 0.00000 0.00000 0.00000 0.00274
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.00790 0.00136 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00192 0.00000
|
||
|
25 11D-1 -0.00918 0.00000 0.00000 0.00000 0.00192
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00133 -0.00030 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 -0.00065 0.00000
|
||
|
30 12F-1 0.00310 0.00000 0.00000 0.00000 -0.00065
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 0.00000 -0.00195 0.00097 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00620 -0.00379 0.00000 0.00000
|
||
|
37 3S 0.00000 -0.01564 0.00851 0.00000 0.00000
|
||
|
38 4S 0.00000 -0.00088 0.00083 0.00000 0.00000
|
||
|
39 5S 0.00000 0.02763 0.00015 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00727 0.00000
|
||
|
41 6PY -0.03765 0.00000 0.00000 0.00000 0.00727
|
||
|
42 6PZ 0.00000 0.03198 -0.00387 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 -0.01768 0.00000
|
||
|
44 7PY 0.08437 0.00000 0.00000 0.00000 -0.01768
|
||
|
45 7PZ 0.00000 -0.07081 0.00953 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 -0.00504 0.00000
|
||
|
47 8PY 0.02379 0.00000 0.00000 0.00000 -0.00504
|
||
|
48 8PZ 0.00000 -0.02242 0.00310 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 -0.01308 0.00000
|
||
|
50 9PY 0.06240 0.00000 0.00000 0.00000 -0.01308
|
||
|
51 9PZ 0.00000 -0.03871 0.00447 0.00000 0.00000
|
||
|
52 10D 0 0.00000 -0.00447 0.00086 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 -0.00274 0.00000
|
||
|
54 10D-1 0.01308 0.00000 0.00000 0.00000 -0.00274
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 -0.00658 0.00124 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 -0.00192 0.00000
|
||
|
59 11D-1 0.00918 0.00000 0.00000 0.00000 -0.00192
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 -0.00126 0.00029 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 -0.00065 0.00000
|
||
|
64 12F-1 0.00310 0.00000 0.00000 0.00000 -0.00065
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00195
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00135
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00135
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 -0.00042 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 -0.00046 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00046
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 0.00000 0.00000 0.00145 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 -0.00548 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.01168 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00110 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 -0.00019 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00540 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00540
|
||
|
42 6PZ 0.00000 0.00000 -0.00662 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 -0.01241 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 -0.01241
|
||
|
45 7PZ 0.00000 0.00000 0.01392 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 -0.00351 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 -0.00351
|
||
|
48 8PZ 0.00000 0.00000 0.00444 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 -0.00918 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 -0.00918
|
||
|
51 9PZ 0.00000 0.00000 0.00658 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00124 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 -0.00192 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00192
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00178 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 -0.00135 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00135
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00041 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 -0.00046 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00046
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00010
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00015
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00015
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 0.00000 0.00000 -0.00034 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.00129 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 -0.00288 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 -0.00028 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 -0.00026 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 -0.00151 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 -0.00151
|
||
|
42 6PZ 0.00000 0.00000 0.00146 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00419 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00419
|
||
|
45 7PZ 0.00000 0.00000 -0.00290 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00121 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00121
|
||
|
48 8PZ 0.00000 0.00000 -0.00092 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00310 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00310
|
||
|
51 9PZ 0.00000 0.00000 -0.00126 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 -0.00029 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00065 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00065
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 -0.00041 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00046 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00046
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 -0.00010 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00015 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00015
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 12F+2 0.00000
|
||
|
32 12F-2 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 0.00000 0.00000 0.00000 0.00000 1.08160
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 -0.29457
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.04475
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 -0.01266
|
||
|
39 5S 0.00000 0.00000 0.00000 0.00000 0.02590
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00237
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00672
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00209
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00559
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00036
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00067
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00033
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 2S 1.06663
|
||
|
37 3S -0.17060 0.33281
|
||
|
38 4S 0.04179 0.03913 0.00858
|
||
|
39 5S -0.10160 0.21535 0.02738 0.17849
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.94532
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ -0.01032 0.01957 0.00495 0.04740 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 -0.05511
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.02829 -0.05919 -0.01032 -0.11857 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.06074
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00837 -0.01630 -0.00283 -0.03587 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 -0.03600
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.02262 -0.04407 -0.00672 -0.06949 0.00000
|
||
|
52 10D 0 -0.00115 0.00292 0.00011 -0.00375 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00833
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 -0.00241 0.00398 0.00008 -0.00560 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00563
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 -0.00117 0.00247 0.00022 -0.00002 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 -0.00208
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 6PY 0.94532
|
||
|
42 6PZ 0.00000 0.96381
|
||
|
43 7PX 0.00000 0.00000 0.11409
|
||
|
44 7PY -0.05511 0.00000 0.00000 0.11409
|
||
|
45 7PZ 0.00000 -0.08748 0.00000 0.00000 0.17695
|
||
|
46 8PX 0.00000 0.00000 0.03183 0.00000 0.00000
|
||
|
47 8PY 0.06074 0.00000 0.00000 0.03183 0.00000
|
||
|
48 8PZ 0.00000 0.04752 0.00000 0.00000 0.05442
|
||
|
49 9PX 0.00000 0.00000 0.08436 0.00000 0.00000
|
||
|
50 9PY -0.03600 0.00000 0.00000 0.08436 0.00000
|
||
|
51 9PZ 0.00000 -0.04312 0.00000 0.00000 0.09169
|
||
|
52 10D 0 0.00000 -0.00701 0.00000 0.00000 0.01150
|
||
|
53 10D+1 0.00000 0.00000 0.01769 0.00000 0.00000
|
||
|
54 10D-1 -0.00833 0.00000 0.00000 0.01769 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 -0.00768 0.00000 0.00000 0.01661
|
||
|
58 11D+1 0.00000 0.00000 0.01241 0.00000 0.00000
|
||
|
59 11D-1 -0.00563 0.00000 0.00000 0.01241 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 -0.00166 0.00000 0.00000 0.00304
|
||
|
63 12F+1 0.00000 0.00000 0.00419 0.00000 0.00000
|
||
|
64 12F-1 -0.00208 0.00000 0.00000 0.00419 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 8PX 0.01519
|
||
|
47 8PY 0.00000 0.01519
|
||
|
48 8PZ 0.00000 0.00000 0.02278
|
||
|
49 9PX 0.02393 0.00000 0.00000 0.06240
|
||
|
50 9PY 0.00000 0.02393 0.00000 0.00000 0.06240
|
||
|
51 9PZ 0.00000 0.00000 0.02828 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00348 0.00000 0.00000
|
||
|
53 10D+1 0.00495 0.00000 0.00000 0.01308 0.00000
|
||
|
54 10D-1 0.00000 0.00495 0.00000 0.00000 0.01308
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00523 0.00000 0.00000
|
||
|
58 11D+1 0.00349 0.00000 0.00000 0.00918 0.00000
|
||
|
59 11D-1 0.00000 0.00349 0.00000 0.00000 0.00918
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00095 0.00000 0.00000
|
||
|
63 12F+1 0.00116 0.00000 0.00000 0.00310 0.00000
|
||
|
64 12F-1 0.00000 0.00116 0.00000 0.00000 0.00310
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 9PZ 0.04896
|
||
|
52 10D 0 0.00544 0.00096
|
||
|
53 10D+1 0.00000 0.00000 0.00274
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00274
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00790 0.00136 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00192 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00192 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00133 0.00030 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00065 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00065 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 10D-2 0.00000
|
||
|
57 11D 0 0.00000 0.00195
|
||
|
58 11D+1 0.00000 0.00000 0.00135
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00135
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00042 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00046 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00046 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 11D-2 0.00000
|
||
|
62 12F 0 0.00000 0.00010
|
||
|
63 12F+1 0.00000 0.00000 0.00015
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00015
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68
|
||
|
66 12F-2 0.00000
|
||
|
67 12F+3 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 P 1S 1.08160
|
||
|
2 2S -0.29457 1.06663
|
||
|
3 3S 0.04475 -0.17060 0.33281
|
||
|
4 4S -0.01266 0.04179 0.03913 0.00858
|
||
|
5 5S 0.02590 -0.10160 0.21535 0.02738 0.17849
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ -0.00237 0.01032 -0.01957 -0.00495 -0.04740
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00672 -0.02829 0.05919 0.01032 0.11857
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00209 -0.00837 0.01630 0.00283 0.03587
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00559 -0.02262 0.04407 0.00672 0.06949
|
||
|
18 10D 0 0.00036 -0.00115 0.00292 0.00011 -0.00375
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00067 -0.00241 0.00398 0.00008 -0.00560
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 -0.00033 0.00117 -0.00247 -0.00022 0.00002
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 0.00012 -0.00080 -0.00063 -0.00031 -0.00242
|
||
|
36 2S -0.00080 0.00405 0.00049 0.00114 0.00728
|
||
|
37 3S -0.00063 0.00049 -0.01516 -0.00495 -0.02862
|
||
|
38 4S -0.00031 0.00114 -0.00495 -0.00098 -0.00423
|
||
|
39 5S -0.00242 0.00728 -0.02862 -0.00423 0.00727
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ -0.00406 0.01481 -0.03253 -0.00309 0.01672
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00747 -0.02681 0.06239 0.00539 -0.03331
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00237 -0.00834 0.01882 0.00154 -0.01077
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00195 -0.00620 0.01564 0.00088 -0.02763
|
||
|
52 10D 0 0.00097 -0.00379 0.00851 0.00083 0.00015
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00145 -0.00548 0.01168 0.00110 -0.00019
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00034 -0.00129 0.00288 0.00028 0.00026
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 0.94532
|
||
|
7 6PY 0.00000 0.94532
|
||
|
8 6PZ 0.00000 0.00000 0.96381
|
||
|
9 7PX -0.05511 0.00000 0.00000 0.11409
|
||
|
10 7PY 0.00000 -0.05511 0.00000 0.00000 0.11409
|
||
|
11 7PZ 0.00000 0.00000 -0.08748 0.00000 0.00000
|
||
|
12 8PX 0.06074 0.00000 0.00000 0.03183 0.00000
|
||
|
13 8PY 0.00000 0.06074 0.00000 0.00000 0.03183
|
||
|
14 8PZ 0.00000 0.00000 0.04752 0.00000 0.00000
|
||
|
15 9PX -0.03600 0.00000 0.00000 0.08436 0.00000
|
||
|
16 9PY 0.00000 -0.03600 0.00000 0.00000 0.08436
|
||
|
17 9PZ 0.00000 0.00000 -0.04312 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00701 0.00000 0.00000
|
||
|
19 10D+1 0.00833 0.00000 0.00000 -0.01769 0.00000
|
||
|
20 10D-1 0.00000 0.00833 0.00000 0.00000 -0.01769
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00768 0.00000 0.00000
|
||
|
24 11D+1 0.00563 0.00000 0.00000 -0.01241 0.00000
|
||
|
25 11D-1 0.00000 0.00563 0.00000 0.00000 -0.01241
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 -0.00166 0.00000 0.00000
|
||
|
29 12F+1 -0.00208 0.00000 0.00000 0.00419 0.00000
|
||
|
30 12F-1 0.00000 -0.00208 0.00000 0.00000 0.00419
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 0.00000 0.00000 0.00406 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 -0.01481 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.03253 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00309 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 -0.01672 0.00000 0.00000
|
||
|
40 6PX 0.02253 0.00000 0.00000 -0.05014 0.00000
|
||
|
41 6PY 0.00000 0.02253 0.00000 0.00000 -0.05014
|
||
|
42 6PZ 0.00000 0.00000 -0.03042 0.00000 0.00000
|
||
|
43 7PX -0.05014 0.00000 0.00000 0.11406 0.00000
|
||
|
44 7PY 0.00000 -0.05014 0.00000 0.00000 0.11406
|
||
|
45 7PZ 0.00000 0.00000 0.06274 0.00000 0.00000
|
||
|
46 8PX -0.01447 0.00000 0.00000 0.03223 0.00000
|
||
|
47 8PY 0.00000 -0.01447 0.00000 0.00000 0.03223
|
||
|
48 8PZ 0.00000 0.00000 0.02037 0.00000 0.00000
|
||
|
49 9PX -0.03765 0.00000 0.00000 0.08437 0.00000
|
||
|
50 9PY 0.00000 -0.03765 0.00000 0.00000 0.08437
|
||
|
51 9PZ 0.00000 0.00000 0.03198 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00387 0.00000 0.00000
|
||
|
53 10D+1 -0.00727 0.00000 0.00000 0.01768 0.00000
|
||
|
54 10D-1 0.00000 -0.00727 0.00000 0.00000 0.01768
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00662 0.00000 0.00000
|
||
|
58 11D+1 -0.00540 0.00000 0.00000 0.01241 0.00000
|
||
|
59 11D-1 0.00000 -0.00540 0.00000 0.00000 0.01241
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00146 0.00000 0.00000
|
||
|
63 12F+1 -0.00151 0.00000 0.00000 0.00419 0.00000
|
||
|
64 12F-1 0.00000 -0.00151 0.00000 0.00000 0.00419
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.17695
|
||
|
12 8PX 0.00000 0.01519
|
||
|
13 8PY 0.00000 0.00000 0.01519
|
||
|
14 8PZ 0.05442 0.00000 0.00000 0.02278
|
||
|
15 9PX 0.00000 0.02393 0.00000 0.00000 0.06240
|
||
|
16 9PY 0.00000 0.00000 0.02393 0.00000 0.00000
|
||
|
17 9PZ 0.09169 0.00000 0.00000 0.02828 0.00000
|
||
|
18 10D 0 -0.01150 0.00000 0.00000 -0.00348 0.00000
|
||
|
19 10D+1 0.00000 -0.00495 0.00000 0.00000 -0.01308
|
||
|
20 10D-1 0.00000 0.00000 -0.00495 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.01661 0.00000 0.00000 -0.00523 0.00000
|
||
|
24 11D+1 0.00000 -0.00349 0.00000 0.00000 -0.00918
|
||
|
25 11D-1 0.00000 0.00000 -0.00349 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00304 0.00000 0.00000 0.00095 0.00000
|
||
|
29 12F+1 0.00000 0.00116 0.00000 0.00000 0.00310
|
||
|
30 12F-1 0.00000 0.00000 0.00116 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S -0.00747 0.00000 0.00000 -0.00237 0.00000
|
||
|
36 2S 0.02681 0.00000 0.00000 0.00834 0.00000
|
||
|
37 3S -0.06239 0.00000 0.00000 -0.01882 0.00000
|
||
|
38 4S -0.00539 0.00000 0.00000 -0.00154 0.00000
|
||
|
39 5S 0.03331 0.00000 0.00000 0.01077 0.00000
|
||
|
40 6PX 0.00000 -0.01447 0.00000 0.00000 -0.03765
|
||
|
41 6PY 0.00000 0.00000 -0.01447 0.00000 0.00000
|
||
|
42 6PZ 0.06274 0.00000 0.00000 0.02037 0.00000
|
||
|
43 7PX 0.00000 0.03223 0.00000 0.00000 0.08437
|
||
|
44 7PY 0.00000 0.00000 0.03223 0.00000 0.00000
|
||
|
45 7PZ -0.13440 0.00000 0.00000 -0.04266 0.00000
|
||
|
46 8PX 0.00000 0.00906 0.00000 0.00000 0.02379
|
||
|
47 8PY 0.00000 0.00000 0.00906 0.00000 0.00000
|
||
|
48 8PZ -0.04266 0.00000 0.00000 -0.01345 0.00000
|
||
|
49 9PX 0.00000 0.02379 0.00000 0.00000 0.06240
|
||
|
50 9PY 0.00000 0.00000 0.02379 0.00000 0.00000
|
||
|
51 9PZ -0.07081 0.00000 0.00000 -0.02242 0.00000
|
||
|
52 10D 0 -0.00953 0.00000 0.00000 -0.00310 0.00000
|
||
|
53 10D+1 0.00000 0.00504 0.00000 0.00000 0.01308
|
||
|
54 10D-1 0.00000 0.00000 0.00504 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 -0.01392 0.00000 0.00000 -0.00444 0.00000
|
||
|
58 11D+1 0.00000 0.00351 0.00000 0.00000 0.00918
|
||
|
59 11D-1 0.00000 0.00000 0.00351 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 -0.00290 0.00000 0.00000 -0.00092 0.00000
|
||
|
63 12F+1 0.00000 0.00121 0.00000 0.00000 0.00310
|
||
|
64 12F-1 0.00000 0.00000 0.00121 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.06240
|
||
|
17 9PZ 0.00000 0.04896
|
||
|
18 10D 0 0.00000 -0.00544 0.00096
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00274
|
||
|
20 10D-1 -0.01308 0.00000 0.00000 0.00000 0.00274
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.00790 0.00136 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00192 0.00000
|
||
|
25 11D-1 -0.00918 0.00000 0.00000 0.00000 0.00192
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00133 -0.00030 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 -0.00065 0.00000
|
||
|
30 12F-1 0.00310 0.00000 0.00000 0.00000 -0.00065
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 0.00000 -0.00195 0.00097 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00620 -0.00379 0.00000 0.00000
|
||
|
37 3S 0.00000 -0.01564 0.00851 0.00000 0.00000
|
||
|
38 4S 0.00000 -0.00088 0.00083 0.00000 0.00000
|
||
|
39 5S 0.00000 0.02763 0.00015 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00727 0.00000
|
||
|
41 6PY -0.03765 0.00000 0.00000 0.00000 0.00727
|
||
|
42 6PZ 0.00000 0.03198 -0.00387 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 -0.01768 0.00000
|
||
|
44 7PY 0.08437 0.00000 0.00000 0.00000 -0.01768
|
||
|
45 7PZ 0.00000 -0.07081 0.00953 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 -0.00504 0.00000
|
||
|
47 8PY 0.02379 0.00000 0.00000 0.00000 -0.00504
|
||
|
48 8PZ 0.00000 -0.02242 0.00310 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 -0.01308 0.00000
|
||
|
50 9PY 0.06240 0.00000 0.00000 0.00000 -0.01308
|
||
|
51 9PZ 0.00000 -0.03871 0.00447 0.00000 0.00000
|
||
|
52 10D 0 0.00000 -0.00447 0.00086 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 -0.00274 0.00000
|
||
|
54 10D-1 0.01308 0.00000 0.00000 0.00000 -0.00274
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 -0.00658 0.00124 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 -0.00192 0.00000
|
||
|
59 11D-1 0.00918 0.00000 0.00000 0.00000 -0.00192
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 -0.00126 0.00029 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 -0.00065 0.00000
|
||
|
64 12F-1 0.00310 0.00000 0.00000 0.00000 -0.00065
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00195
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00135
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00135
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 -0.00042 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 -0.00046 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00046
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 0.00000 0.00000 0.00145 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 -0.00548 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.01168 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00110 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 -0.00019 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00540 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00540
|
||
|
42 6PZ 0.00000 0.00000 -0.00662 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 -0.01241 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 -0.01241
|
||
|
45 7PZ 0.00000 0.00000 0.01392 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 -0.00351 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 -0.00351
|
||
|
48 8PZ 0.00000 0.00000 0.00444 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 -0.00918 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 -0.00918
|
||
|
51 9PZ 0.00000 0.00000 0.00658 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00124 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 -0.00192 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00192
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00178 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 -0.00135 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00135
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00041 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 -0.00046 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00046
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00010
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00015
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00015
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 0.00000 0.00000 -0.00034 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.00129 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 -0.00288 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 -0.00028 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 -0.00026 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 -0.00151 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 -0.00151
|
||
|
42 6PZ 0.00000 0.00000 0.00146 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00419 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00419
|
||
|
45 7PZ 0.00000 0.00000 -0.00290 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00121 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00121
|
||
|
48 8PZ 0.00000 0.00000 -0.00092 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00310 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00310
|
||
|
51 9PZ 0.00000 0.00000 -0.00126 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 -0.00029 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00065 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00065
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 -0.00041 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00046 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00046
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 -0.00010 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00015 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00015
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 12F+2 0.00000
|
||
|
32 12F-2 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 0.00000 0.00000 0.00000 0.00000 1.08160
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 -0.29457
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.04475
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 -0.01266
|
||
|
39 5S 0.00000 0.00000 0.00000 0.00000 0.02590
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00237
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 -0.00672
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 -0.00209
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00559
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00036
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00067
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00033
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 2S 1.06663
|
||
|
37 3S -0.17060 0.33281
|
||
|
38 4S 0.04179 0.03913 0.00858
|
||
|
39 5S -0.10160 0.21535 0.02738 0.17849
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.94532
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ -0.01032 0.01957 0.00495 0.04740 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 -0.05511
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.02829 -0.05919 -0.01032 -0.11857 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.06074
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00837 -0.01630 -0.00283 -0.03587 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 -0.03600
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.02262 -0.04407 -0.00672 -0.06949 0.00000
|
||
|
52 10D 0 -0.00115 0.00292 0.00011 -0.00375 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 -0.00833
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 -0.00241 0.00398 0.00008 -0.00560 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00563
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 -0.00117 0.00247 0.00022 -0.00002 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 -0.00208
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 6PY 0.94532
|
||
|
42 6PZ 0.00000 0.96381
|
||
|
43 7PX 0.00000 0.00000 0.11409
|
||
|
44 7PY -0.05511 0.00000 0.00000 0.11409
|
||
|
45 7PZ 0.00000 -0.08748 0.00000 0.00000 0.17695
|
||
|
46 8PX 0.00000 0.00000 0.03183 0.00000 0.00000
|
||
|
47 8PY 0.06074 0.00000 0.00000 0.03183 0.00000
|
||
|
48 8PZ 0.00000 0.04752 0.00000 0.00000 0.05442
|
||
|
49 9PX 0.00000 0.00000 0.08436 0.00000 0.00000
|
||
|
50 9PY -0.03600 0.00000 0.00000 0.08436 0.00000
|
||
|
51 9PZ 0.00000 -0.04312 0.00000 0.00000 0.09169
|
||
|
52 10D 0 0.00000 -0.00701 0.00000 0.00000 0.01150
|
||
|
53 10D+1 0.00000 0.00000 0.01769 0.00000 0.00000
|
||
|
54 10D-1 -0.00833 0.00000 0.00000 0.01769 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 -0.00768 0.00000 0.00000 0.01661
|
||
|
58 11D+1 0.00000 0.00000 0.01241 0.00000 0.00000
|
||
|
59 11D-1 -0.00563 0.00000 0.00000 0.01241 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 -0.00166 0.00000 0.00000 0.00304
|
||
|
63 12F+1 0.00000 0.00000 0.00419 0.00000 0.00000
|
||
|
64 12F-1 -0.00208 0.00000 0.00000 0.00419 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 8PX 0.01519
|
||
|
47 8PY 0.00000 0.01519
|
||
|
48 8PZ 0.00000 0.00000 0.02278
|
||
|
49 9PX 0.02393 0.00000 0.00000 0.06240
|
||
|
50 9PY 0.00000 0.02393 0.00000 0.00000 0.06240
|
||
|
51 9PZ 0.00000 0.00000 0.02828 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00348 0.00000 0.00000
|
||
|
53 10D+1 0.00495 0.00000 0.00000 0.01308 0.00000
|
||
|
54 10D-1 0.00000 0.00495 0.00000 0.00000 0.01308
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00523 0.00000 0.00000
|
||
|
58 11D+1 0.00349 0.00000 0.00000 0.00918 0.00000
|
||
|
59 11D-1 0.00000 0.00349 0.00000 0.00000 0.00918
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00095 0.00000 0.00000
|
||
|
63 12F+1 0.00116 0.00000 0.00000 0.00310 0.00000
|
||
|
64 12F-1 0.00000 0.00116 0.00000 0.00000 0.00310
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 9PZ 0.04896
|
||
|
52 10D 0 0.00544 0.00096
|
||
|
53 10D+1 0.00000 0.00000 0.00274
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00274
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00790 0.00136 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00192 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00192 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00133 0.00030 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00065 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00065 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 10D-2 0.00000
|
||
|
57 11D 0 0.00000 0.00195
|
||
|
58 11D+1 0.00000 0.00000 0.00135
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00135
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00042 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00046 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00046 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 11D-2 0.00000
|
||
|
62 12F 0 0.00000 0.00010
|
||
|
63 12F+1 0.00000 0.00000 0.00015
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00015
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68
|
||
|
66 12F-2 0.00000
|
||
|
67 12F+3 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 P 1S 2.16319
|
||
|
2 2S -0.15881 2.13327
|
||
|
3 3S -0.00319 -0.04800 0.66562
|
||
|
4 4S -0.00328 0.05891 0.05593 0.01716
|
||
|
5 5S 0.00186 -0.05071 0.36907 0.03253 0.35699
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 0.00000 0.00000 0.00000 0.00000 -0.00005
|
||
|
36 2S 0.00000 0.00000 0.00002 0.00000 0.00100
|
||
|
37 3S 0.00000 0.00002 -0.00611 -0.00086 -0.01904
|
||
|
38 4S 0.00000 0.00000 -0.00086 -0.00004 -0.00158
|
||
|
39 5S -0.00005 0.00100 -0.01904 -0.00158 0.00739
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 0.00000 -0.00104 -0.00001 0.00068
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00011 -0.00331 0.04097 0.00208 -0.02144
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 -0.00003 0.00411 0.00010 -0.00250
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00008 -0.00190 0.01720 0.00066 -0.03353
|
||
|
52 10D 0 0.00005 -0.00128 0.00693 0.00061 0.00008
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 -0.00014 0.00319 0.00017 -0.00003
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00001 -0.00021 0.00089 0.00011 0.00002
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 1.89064
|
||
|
7 6PY 0.00000 1.89064
|
||
|
8 6PZ 0.00000 0.00000 1.92761
|
||
|
9 7PX -0.01648 0.00000 0.00000 0.22818
|
||
|
10 7PY 0.00000 -0.01648 0.00000 0.00000 0.22818
|
||
|
11 7PZ 0.00000 0.00000 -0.02616 0.00000 0.00000
|
||
|
12 8PX 0.05876 0.00000 0.00000 0.04513 0.00000
|
||
|
13 8PY 0.00000 0.05876 0.00000 0.00000 0.04513
|
||
|
14 8PZ 0.00000 0.00000 0.04597 0.00000 0.00000
|
||
|
15 9PX -0.00421 0.00000 0.00000 0.11942 0.00000
|
||
|
16 9PY 0.00000 -0.00421 0.00000 0.00000 0.11942
|
||
|
17 9PZ 0.00000 0.00000 -0.00505 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 -0.00104 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 0.00068 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 -0.00069 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 -0.00069
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PX -0.00069 0.00000 0.00000 0.03666 0.00000
|
||
|
44 7PY 0.00000 -0.00069 0.00000 0.00000 0.03666
|
||
|
45 7PZ 0.00000 0.00000 -0.00493 0.00000 0.00000
|
||
|
46 8PX -0.00001 0.00000 0.00000 0.00315 0.00000
|
||
|
47 8PY 0.00000 -0.00001 0.00000 0.00000 0.00315
|
||
|
48 8PZ 0.00000 0.00000 -0.00010 0.00000 0.00000
|
||
|
49 9PX -0.00132 0.00000 0.00000 0.04711 0.00000
|
||
|
50 9PY 0.00000 -0.00132 0.00000 0.00000 0.04711
|
||
|
51 9PZ 0.00000 0.00000 -0.00158 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 -0.00048 0.00000 0.00000
|
||
|
53 10D+1 -0.00049 0.00000 0.00000 0.01354 0.00000
|
||
|
54 10D-1 0.00000 -0.00049 0.00000 0.00000 0.01354
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 -0.00019 0.00000 0.00000
|
||
|
58 11D+1 -0.00002 0.00000 0.00000 0.00280 0.00000
|
||
|
59 11D-1 0.00000 -0.00002 0.00000 0.00000 0.00280
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 -0.00018 0.00000 0.00000
|
||
|
63 12F+1 -0.00007 0.00000 0.00000 0.00184 0.00000
|
||
|
64 12F-1 0.00000 -0.00007 0.00000 0.00000 0.00184
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.35391
|
||
|
12 8PX 0.00000 0.03037
|
||
|
13 8PY 0.00000 0.00000 0.03037
|
||
|
14 8PZ 0.07716 0.00000 0.00000 0.04555
|
||
|
15 9PX 0.00000 0.01455 0.00000 0.00000 0.12480
|
||
|
16 9PY 0.00000 0.00000 0.01455 0.00000 0.00000
|
||
|
17 9PZ 0.12980 0.00000 0.00000 0.01720 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 0.00011 0.00000 0.00000 0.00000 0.00000
|
||
|
36 2S -0.00331 0.00000 0.00000 -0.00003 0.00000
|
||
|
37 3S 0.04097 0.00000 0.00000 0.00411 0.00000
|
||
|
38 4S 0.00208 0.00000 0.00000 0.00010 0.00000
|
||
|
39 5S -0.02144 0.00000 0.00000 -0.00250 0.00000
|
||
|
40 6PX 0.00000 -0.00001 0.00000 0.00000 -0.00132
|
||
|
41 6PY 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
42 6PZ -0.00493 0.00000 0.00000 -0.00010 0.00000
|
||
|
43 7PX 0.00000 0.00315 0.00000 0.00000 0.04711
|
||
|
44 7PY 0.00000 0.00000 0.00315 0.00000 0.00000
|
||
|
45 7PZ 0.11549 0.00000 0.00000 0.01847 0.00000
|
||
|
46 8PX 0.00000 0.00011 0.00000 0.00000 0.00476
|
||
|
47 8PY 0.00000 0.00000 0.00011 0.00000 0.00000
|
||
|
48 8PZ 0.01847 0.00000 0.00000 0.00147 0.00000
|
||
|
49 9PX 0.00000 0.00476 0.00000 0.00000 0.06693
|
||
|
50 9PY 0.00000 0.00000 0.00476 0.00000 0.00000
|
||
|
51 9PZ 0.03404 0.00000 0.00000 0.00549 0.00000
|
||
|
52 10D 0 0.00486 0.00000 0.00000 0.00152 0.00000
|
||
|
53 10D+1 0.00000 0.00180 0.00000 0.00000 0.00942
|
||
|
54 10D-1 0.00000 0.00000 0.00180 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00563 0.00000 0.00000 0.00116 0.00000
|
||
|
58 11D+1 0.00000 0.00022 0.00000 0.00000 0.00172
|
||
|
59 11D-1 0.00000 0.00000 0.00022 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00077 0.00000 0.00000 0.00044 0.00000
|
||
|
63 12F+1 0.00000 0.00032 0.00000 0.00000 0.00052
|
||
|
64 12F-1 0.00000 0.00000 0.00032 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.12480
|
||
|
17 9PZ 0.00000 0.09793
|
||
|
18 10D 0 0.00000 0.00000 0.00191
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00549
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00549
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00164 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00231 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00231
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 0.00000 0.00008 0.00005 0.00000 0.00000
|
||
|
36 2S 0.00000 -0.00190 -0.00128 0.00000 0.00000
|
||
|
37 3S 0.00000 0.01720 0.00693 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00066 0.00061 0.00000 0.00000
|
||
|
39 5S 0.00000 -0.03353 0.00008 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 -0.00049 0.00000
|
||
|
41 6PY -0.00132 0.00000 0.00000 0.00000 -0.00049
|
||
|
42 6PZ 0.00000 -0.00158 -0.00048 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.01354 0.00000
|
||
|
44 7PY 0.04711 0.00000 0.00000 0.00000 0.01354
|
||
|
45 7PZ 0.00000 0.03404 0.00486 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00180 0.00000
|
||
|
47 8PY 0.00476 0.00000 0.00000 0.00000 0.00180
|
||
|
48 8PZ 0.00000 0.00549 0.00152 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00942 0.00000
|
||
|
50 9PY 0.06693 0.00000 0.00000 0.00000 0.00942
|
||
|
51 9PZ 0.00000 0.01022 -0.00052 0.00000 0.00000
|
||
|
52 10D 0 0.00000 -0.00052 -0.00006 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00243 0.00000
|
||
|
54 10D-1 0.00942 0.00000 0.00000 0.00000 0.00243
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00012 0.00023 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00091 0.00000
|
||
|
59 11D-1 0.00172 0.00000 0.00000 0.00000 0.00091
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 -0.00008 0.00001 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00027 0.00000
|
||
|
64 12F-1 0.00052 0.00000 0.00000 0.00000 0.00027
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00391
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00270
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00270
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 -0.00014 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00319 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00017 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
42 6PZ 0.00000 0.00000 -0.00019 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00280 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00280
|
||
|
45 7PZ 0.00000 0.00000 0.00563 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00022 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00022
|
||
|
48 8PZ 0.00000 0.00000 0.00116 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00172 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00172
|
||
|
51 9PZ 0.00000 0.00000 0.00012 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00023 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00091 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00091
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00072 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00030 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00030
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00016 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00024 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00024
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00020
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00031
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00031
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 -0.00021 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00089 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00011 0.00000 0.00000
|
||
|
39 5S 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
40 6PX 0.00000 0.00000 0.00000 -0.00007 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 -0.00007
|
||
|
42 6PZ 0.00000 0.00000 -0.00018 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00184 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00184
|
||
|
45 7PZ 0.00000 0.00000 0.00077 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00032 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00032
|
||
|
48 8PZ 0.00000 0.00000 0.00044 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00052 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00052
|
||
|
51 9PZ 0.00000 0.00000 -0.00008 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00027 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00027
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00016 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00024 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00024
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00009 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00009
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
31 12F+2 0.00000
|
||
|
32 12F-2 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 0.00000 0.00000 0.00000 0.00000 2.16319
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 -0.15881
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 -0.00319
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 -0.00328
|
||
|
39 5S 0.00000 0.00000 0.00000 0.00000 0.00186
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 2S 2.13327
|
||
|
37 3S -0.04800 0.66562
|
||
|
38 4S 0.05891 0.05593 0.01716
|
||
|
39 5S -0.05071 0.36907 0.03253 0.35699
|
||
|
40 6PX 0.00000 0.00000 0.00000 0.00000 1.89064
|
||
|
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 7PX 0.00000 0.00000 0.00000 0.00000 -0.01648
|
||
|
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 8PX 0.00000 0.00000 0.00000 0.00000 0.05876
|
||
|
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 9PX 0.00000 0.00000 0.00000 0.00000 -0.00421
|
||
|
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 6PY 1.89064
|
||
|
42 6PZ 0.00000 1.92761
|
||
|
43 7PX 0.00000 0.00000 0.22818
|
||
|
44 7PY -0.01648 0.00000 0.00000 0.22818
|
||
|
45 7PZ 0.00000 -0.02616 0.00000 0.00000 0.35391
|
||
|
46 8PX 0.00000 0.00000 0.04513 0.00000 0.00000
|
||
|
47 8PY 0.05876 0.00000 0.00000 0.04513 0.00000
|
||
|
48 8PZ 0.00000 0.04597 0.00000 0.00000 0.07716
|
||
|
49 9PX 0.00000 0.00000 0.11942 0.00000 0.00000
|
||
|
50 9PY -0.00421 0.00000 0.00000 0.11942 0.00000
|
||
|
51 9PZ 0.00000 -0.00505 0.00000 0.00000 0.12980
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 8PX 0.03037
|
||
|
47 8PY 0.00000 0.03037
|
||
|
48 8PZ 0.00000 0.00000 0.04555
|
||
|
49 9PX 0.01455 0.00000 0.00000 0.12480
|
||
|
50 9PY 0.00000 0.01455 0.00000 0.00000 0.12480
|
||
|
51 9PZ 0.00000 0.00000 0.01720 0.00000 0.00000
|
||
|
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 9PZ 0.09793
|
||
|
52 10D 0 0.00000 0.00191
|
||
|
53 10D+1 0.00000 0.00000 0.00549
|
||
|
54 10D-1 0.00000 0.00000 0.00000 0.00549
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.00000 0.00164 0.00000 0.00000 0.00000
|
||
|
58 11D+1 0.00000 0.00000 0.00231 0.00000 0.00000
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00231 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 10D-2 0.00000
|
||
|
57 11D 0 0.00000 0.00391
|
||
|
58 11D+1 0.00000 0.00000 0.00270
|
||
|
59 11D-1 0.00000 0.00000 0.00000 0.00270
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64 65
|
||
|
61 11D-2 0.00000
|
||
|
62 12F 0 0.00000 0.00020
|
||
|
63 12F+1 0.00000 0.00000 0.00031
|
||
|
64 12F-1 0.00000 0.00000 0.00000 0.00031
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
66 67 68
|
||
|
66 12F-2 0.00000
|
||
|
67 12F+3 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 P 1S 1.99998 0.99999 0.99999 0.00000
|
||
|
2 2S 1.92881 0.96441 0.96441 0.00000
|
||
|
3 3S 1.08570 0.54285 0.54285 0.00000
|
||
|
4 4S 0.16248 0.08124 0.08124 0.00000
|
||
|
5 5S 0.64074 0.32037 0.32037 0.00000
|
||
|
6 6PX 1.92610 0.96305 0.96305 0.00000
|
||
|
7 6PY 1.92610 0.96305 0.96305 0.00000
|
||
|
8 6PZ 1.93455 0.96727 0.96727 0.00000
|
||
|
9 7PX 0.48065 0.24032 0.24032 0.00000
|
||
|
10 7PY 0.48065 0.24032 0.24032 0.00000
|
||
|
11 7PZ 0.72745 0.36373 0.36373 0.00000
|
||
|
12 8PX 0.15917 0.07958 0.07958 0.00000
|
||
|
13 8PY 0.15917 0.07958 0.07958 0.00000
|
||
|
14 8PZ 0.21598 0.10799 0.10799 0.00000
|
||
|
15 9PX 0.38369 0.19184 0.19184 0.00000
|
||
|
16 9PY 0.38369 0.19184 0.19184 0.00000
|
||
|
17 9PZ 0.27007 0.13504 0.13504 0.00000
|
||
|
18 10D 0 0.01550 0.00775 0.00775 0.00000
|
||
|
19 10D+1 0.03569 0.01784 0.01784 0.00000
|
||
|
20 10D-1 0.03569 0.01784 0.01784 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.01657 0.00828 0.00828 0.00000
|
||
|
24 11D+1 0.01119 0.00560 0.00560 0.00000
|
||
|
25 11D-1 0.01119 0.00560 0.00560 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00216 0.00108 0.00108 0.00000
|
||
|
29 12F+1 0.00352 0.00176 0.00176 0.00000
|
||
|
30 12F-1 0.00352 0.00176 0.00176 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 P 1S 1.99998 0.99999 0.99999 0.00000
|
||
|
36 2S 1.92881 0.96441 0.96441 0.00000
|
||
|
37 3S 1.08570 0.54285 0.54285 0.00000
|
||
|
38 4S 0.16248 0.08124 0.08124 0.00000
|
||
|
39 5S 0.64074 0.32037 0.32037 0.00000
|
||
|
40 6PX 1.92610 0.96305 0.96305 0.00000
|
||
|
41 6PY 1.92610 0.96305 0.96305 0.00000
|
||
|
42 6PZ 1.93455 0.96727 0.96727 0.00000
|
||
|
43 7PX 0.48065 0.24032 0.24032 0.00000
|
||
|
44 7PY 0.48065 0.24032 0.24032 0.00000
|
||
|
45 7PZ 0.72745 0.36373 0.36373 0.00000
|
||
|
46 8PX 0.15917 0.07958 0.07958 0.00000
|
||
|
47 8PY 0.15917 0.07958 0.07958 0.00000
|
||
|
48 8PZ 0.21598 0.10799 0.10799 0.00000
|
||
|
49 9PX 0.38369 0.19184 0.19184 0.00000
|
||
|
50 9PY 0.38369 0.19184 0.19184 0.00000
|
||
|
51 9PZ 0.27007 0.13504 0.13504 0.00000
|
||
|
52 10D 0 0.01550 0.00775 0.00775 0.00000
|
||
|
53 10D+1 0.03569 0.01784 0.01784 0.00000
|
||
|
54 10D-1 0.03569 0.01784 0.01784 0.00000
|
||
|
55 10D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
56 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
57 11D 0 0.01657 0.00828 0.00828 0.00000
|
||
|
58 11D+1 0.01119 0.00560 0.00560 0.00000
|
||
|
59 11D-1 0.01119 0.00560 0.00560 0.00000
|
||
|
60 11D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
61 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
62 12F 0 0.00216 0.00108 0.00108 0.00000
|
||
|
63 12F+1 0.00352 0.00176 0.00176 0.00000
|
||
|
64 12F-1 0.00352 0.00176 0.00176 0.00000
|
||
|
65 12F+2 0.00000 0.00000 0.00000 0.00000
|
||
|
66 12F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
67 12F+3 0.00000 0.00000 0.00000 0.00000
|
||
|
68 12F-3 0.00000 0.00000 0.00000 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2
|
||
|
1 P 14.199844 0.800156
|
||
|
2 P 0.800156 14.199844
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2
|
||
|
1 P 0.000000 0.000000
|
||
|
2 P 0.000000 0.000000
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 P 0.000000 0.000000
|
||
|
2 P 0.000000 0.000000
|
||
|
Sum of Mulliken charges = 0.00000 0.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 P 0.000000 0.000000
|
||
|
2 P 0.000000 0.000000
|
||
|
Electronic spatial extent (au): <R**2>= 154.4965
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -26.4336 YY= -26.4336 ZZ= -25.5295
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -0.3014 YY= -0.3014 ZZ= 0.6027
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= 0.0000 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -41.8029 YYYY= -41.8029 ZZZZ= -186.9798 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -13.9343 XXZZ= -35.5368 YYZZ= -35.5368
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 6.282058473027D+01 E-N=-1.749863163861D+03 KE= 6.813876540484D+02
|
||
|
Symmetry AG KE= 2.808067353271D+02
|
||
|
Symmetry B1G KE= 1.534214352023D-34
|
||
|
Symmetry B2G KE= 2.954138235717D+01
|
||
|
Symmetry B3G KE= 2.954138235717D+01
|
||
|
Symmetry AU KE= 1.065505033744D-33
|
||
|
Symmetry B1U KE= 2.776879391946D+02
|
||
|
Symmetry B2U KE= 3.190510740620D+01
|
||
|
Symmetry B3U KE= 3.190510740620D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 (SGG)--O -79.973335 106.215049
|
||
|
2 (SGU)--O -79.973329 106.214978
|
||
|
3 (SGG)--O -7.516302 15.860054
|
||
|
4 (SGU)--O -7.515607 15.872389
|
||
|
5 (SGG)--O -5.408214 14.766719
|
||
|
6 (PIU)--O -5.407147 14.767245
|
||
|
7 (PIU)--O -5.407147 14.767245
|
||
|
8 (PIG)--O -5.406887 14.770691
|
||
|
9 (PIG)--O -5.406887 14.770691
|
||
|
10 (SGU)--O -5.405903 14.807155
|
||
|
11 (SGG)--O -0.899826 1.883992
|
||
|
12 (SGU)--O -0.605997 1.949448
|
||
|
13 (SGG)--O -0.406401 1.677553
|
||
|
14 (PIU)--O -0.369712 1.185309
|
||
|
15 (PIU)--O -0.369712 1.185309
|
||
|
16 (PIG)--V 0.024101 1.180909
|
||
|
17 (PIG)--V 0.024101 1.180909
|
||
|
18 (SGU)--V 0.175401 0.860636
|
||
|
19 (SGG)--V 0.291801 0.812609
|
||
|
20 (PIU)--V 0.337537 0.792170
|
||
|
21 (PIU)--V 0.337537 0.792170
|
||
|
22 (SGG)--V 0.374428 1.295907
|
||
|
23 (DLTG)--V 0.378397 0.751333
|
||
|
24 (DLTG)--V 0.378397 0.751333
|
||
|
25 (SGU)--V 0.400061 1.536211
|
||
|
26 (PIG)--V 0.465669 1.413027
|
||
|
27 (PIG)--V 0.465669 1.413027
|
||
|
28 (PIU)--V 0.472661 1.248156
|
||
|
29 (PIU)--V 0.472661 1.248156
|
||
|
30 (DLTU)--V 0.553567 0.919648
|
||
|
31 (DLTU)--V 0.553567 0.919648
|
||
|
32 (SGU)--V 0.624391 1.923876
|
||
|
33 (PIG)--V 0.785408 1.223454
|
||
|
34 (PIG)--V 0.785408 1.223454
|
||
|
35 (SGG)--V 0.785913 1.513568
|
||
|
36 (SGU)--V 1.078713 2.523046
|
||
|
37 (SGG)--V 1.351575 2.204687
|
||
|
38 (PIU)--V 1.352539 2.175896
|
||
|
39 (PIU)--V 1.352539 2.175896
|
||
|
40 (DLTG)--V 1.423564 1.924257
|
||
|
41 (DLTG)--V 1.423564 1.924257
|
||
|
42 (DLTG)--V 1.503279 2.617754
|
||
|
43 (DLTG)--V 1.503279 2.617754
|
||
|
44 (PHIU)--V 1.511992 1.965602
|
||
|
45 (PHIU)--V 1.511992 1.965602
|
||
|
46 (DLTU)--V 1.551364 2.685288
|
||
|
47 (DLTU)--V 1.551364 2.685288
|
||
|
48 (PHIG)--V 1.647372 2.110371
|
||
|
49 (PHIG)--V 1.647372 2.110371
|
||
|
50 (PIG)--V 1.657897 2.797457
|
||
|
51 (PIG)--V 1.657897 2.797457
|
||
|
52 (SGU)--V 1.717108 2.668528
|
||
|
53 (PIU)--V 1.830158 2.619828
|
||
|
54 (PIU)--V 1.830158 2.619828
|
||
|
55 (SGG)--V 1.904844 4.157855
|
||
|
56 (DLTU)--V 1.933170 2.429718
|
||
|
57 (DLTU)--V 1.933170 2.429718
|
||
|
58 (PIG)--V 2.085822 5.213870
|
||
|
59 (PIG)--V 2.085822 5.213870
|
||
|
60 (SGU)--V 2.154524 4.502638
|
||
|
61 (PIU)--V 2.204598 7.745608
|
||
|
62 (PIU)--V 2.204598 7.745608
|
||
|
63 (PIG)--V 2.623279 5.628004
|
||
|
64 (PIG)--V 2.623279 5.628004
|
||
|
65 (SGU)--V 2.717232 8.608252
|
||
|
66 (SGG)--V 2.840793 7.122632
|
||
|
67 (SGG)--V 3.063202 9.888626
|
||
|
68 (SGU)--V 4.663151 10.847249
|
||
|
Total kinetic energy from orbitals= 6.813876540484D+02
|
||
|
Isotropic Fermi Contact Couplings
|
||
|
Atom a.u. MegaHertz Gauss 10(-4) cm-1
|
||
|
1 P(31) 0.00000 0.00000 0.00000 0.00000
|
||
|
2 P(31) 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
|
||
|
--------------------------------------------------------
|
||
|
XY XZ YZ
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.000000 0.000000 0.000000
|
||
|
2 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 P(31) 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 P(31) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
|
||
|
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Wed Mar 27 05:05:53 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\P2\LOOS\27-Mar-2019\0\\#p
|
||
|
ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,1\P\P,1,1.8953162\\Version=
|
||
|
ES64L-G09RevD.01\State=1-SGG\HF=-681.489577\MP2=-681.7690034\MP3=-681.
|
||
|
7857431\PUHF=-681.489577\PMP2-0=-681.7690034\MP4SDQ=-681.7856137\CCSD=
|
||
|
-681.7854157\CCSD(T)=-681.807061\RMSD=5.993e-09\PG=D*H [C*(P1.P1)]\\@
|
||
|
|
||
|
|
||
|
PERICLES, SOPHOCLES,
|
||
|
PELOPONESIAN WAR,
|
||
|
FRENCH VERBS, LATIN VERBS
|
||
|
H2SO4.
|
||
|
Job cpu time: 0 days 0 hours 2 minutes 6.2 seconds.
|
||
|
File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Wed Mar 27 05:05:53 2019.
|