loos/srDFT_G2
1
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
05f0113ccd
srDFT_G2/G09/Small_core/Molecules/vtz/Cl2.out
Emmanuel Giner afbbf3f1bc added Small core data CC
2019-03-28 00:25:00 +01:00

3456 lines
220 KiB
Plaintext
Raw Blame History

Entering Gaussian System, Link 0=g09
Input=Cl2.inp
Output=Cl2.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41754/Gau-48938.inp" -scrdir="/mnt/beegfs/tmpdir/41754/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 48939.
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,FreezeInnerNobleGasCore) 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=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 17:55:02 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
Cl
Cl 1 R
Variables:
R 2.01648
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= 35 35
AtmWgt= 34.9688527 34.9688527
NucSpn= 3 3
AtZEff= 0.0000000 0.0000000
NQMom= -8.1650000 -8.1650000
NMagM= 0.8218740 0.8218740
AtZNuc= 17.0000000 17.0000000
Leave Link 101 at Wed Mar 27 17:55:02 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 17 0 0.000000 0.000000 0.000000
2 17 0 0.000000 0.000000 2.016482
---------------------------------------------------------------------
Stoichiometry Cl2
Framework group D*H[C*(Cl.Cl)]
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 17 0 0.000000 0.000000 1.008241
2 17 0 0.000000 0.000000 -1.008241
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 7.1084842 7.1084842
Leave Link 202 at Wed Mar 27 17:55:02 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: 26 primitive shells out of 120 were deleted.
AO basis set (Overlap normalization):
Atom Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 1.905299592714
0.4561000000D+06 0.4932294768D-04
0.6833000000D+05 0.3832079673D-03
0.1555000000D+05 0.2009478156D-02
0.4405000000D+04 0.8389501239D-02
0.1439000000D+04 0.2948439505D-01
0.5204000000D+03 0.8787599479D-01
0.2031000000D+03 0.2115897588D+00
0.8396000000D+02 0.3656115543D+00
0.3620000000D+02 0.3412463497D+00
0.1583000000D+02 0.1021625703D+00
0.6334000000D+01 0.2142499488D-02
Atom Cl1 Shell 2 S 9 bf 2 - 2 0.000000000000 0.000000000000 1.905299592714
0.4405000000D+04 -0.2217479249D-05
0.1439000000D+04 -0.1711897081D-03
0.5204000000D+03 -0.1279228461D-02
0.2031000000D+03 -0.9329562653D-02
0.8396000000D+02 -0.3989100624D-01
0.3620000000D+02 -0.1055360847D+00
0.1583000000D+02 0.9362024461D-02
0.6334000000D+01 0.5105111402D+00
0.2694000000D+01 0.5731507365D+00
Atom Cl1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 1.905299592714
0.1439000000D+04 0.4039492452D-05
0.2031000000D+03 0.2124817652D-03
0.8396000000D+02 0.8594844525D-03
0.3620000000D+02 0.4632481592D-02
0.1583000000D+02 0.4473434898D-03
0.6334000000D+01 -0.7384382448D-01
0.2694000000D+01 -0.3622719942D+00
0.4313000000D+00 0.1166203372D+01
Atom Cl1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 1.905299592714
0.9768000000D+00 0.1000000000D+01
Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 1.905299592714
0.1625000000D+00 0.1000000000D+01
Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 1.905299592714
0.6633000000D+03 0.2472064025D-02
0.1568000000D+03 0.1975502338D-01
0.4998000000D+02 0.9099173548D-01
0.1842000000D+02 0.2631878341D+00
0.7240000000D+01 0.4490780732D+00
0.2922000000D+01 0.3601830723D+00
Atom Cl1 Shell 7 P 6 bf 9 - 11 0.000000000000 0.000000000000 1.905299592714
0.1568000000D+03 0.3034278089D-04
0.4998000000D+02 -0.1224758259D-02
0.1842000000D+02 -0.6014297716D-02
0.7240000000D+01 -0.2764013227D-01
0.2922000000D+01 0.4351056122D-03
0.3818000000D+00 0.1003072725D+01
Atom Cl1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 1.905299592714
0.1022000000D+01 0.1000000000D+01
Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 1.905299592714
0.1301000000D+00 0.1000000000D+01
Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 1.905299592714
0.1046000000D+01 0.1000000000D+01
Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 1.905299592714
0.3440000000D+00 0.1000000000D+01
Atom Cl1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 1.905299592714
0.7060000000D+00 0.1000000000D+01
Atom Cl2 Shell 13 S 11 bf 35 - 35 0.000000000000 0.000000000000 -1.905299592714
0.4561000000D+06 0.4932294768D-04
0.6833000000D+05 0.3832079673D-03
0.1555000000D+05 0.2009478156D-02
0.4405000000D+04 0.8389501239D-02
0.1439000000D+04 0.2948439505D-01
0.5204000000D+03 0.8787599479D-01
0.2031000000D+03 0.2115897588D+00
0.8396000000D+02 0.3656115543D+00
0.3620000000D+02 0.3412463497D+00
0.1583000000D+02 0.1021625703D+00
0.6334000000D+01 0.2142499488D-02
Atom Cl2 Shell 14 S 9 bf 36 - 36 0.000000000000 0.000000000000 -1.905299592714
0.4405000000D+04 -0.2217479249D-05
0.1439000000D+04 -0.1711897081D-03
0.5204000000D+03 -0.1279228461D-02
0.2031000000D+03 -0.9329562653D-02
0.8396000000D+02 -0.3989100624D-01
0.3620000000D+02 -0.1055360847D+00
0.1583000000D+02 0.9362024461D-02
0.6334000000D+01 0.5105111402D+00
0.2694000000D+01 0.5731507365D+00
Atom Cl2 Shell 15 S 8 bf 37 - 37 0.000000000000 0.000000000000 -1.905299592714
0.1439000000D+04 0.4039492452D-05
0.2031000000D+03 0.2124817652D-03
0.8396000000D+02 0.8594844525D-03
0.3620000000D+02 0.4632481592D-02
0.1583000000D+02 0.4473434898D-03
0.6334000000D+01 -0.7384382448D-01
0.2694000000D+01 -0.3622719942D+00
0.4313000000D+00 0.1166203372D+01
Atom Cl2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -1.905299592714
0.9768000000D+00 0.1000000000D+01
Atom Cl2 Shell 17 S 1 bf 39 - 39 0.000000000000 0.000000000000 -1.905299592714
0.1625000000D+00 0.1000000000D+01
Atom Cl2 Shell 18 P 6 bf 40 - 42 0.000000000000 0.000000000000 -1.905299592714
0.6633000000D+03 0.2472064025D-02
0.1568000000D+03 0.1975502338D-01
0.4998000000D+02 0.9099173548D-01
0.1842000000D+02 0.2631878341D+00
0.7240000000D+01 0.4490780732D+00
0.2922000000D+01 0.3601830723D+00
Atom Cl2 Shell 19 P 6 bf 43 - 45 0.000000000000 0.000000000000 -1.905299592714
0.1568000000D+03 0.3034278089D-04
0.4998000000D+02 -0.1224758259D-02
0.1842000000D+02 -0.6014297716D-02
0.7240000000D+01 -0.2764013227D-01
0.2922000000D+01 0.4351056122D-03
0.3818000000D+00 0.1003072725D+01
Atom Cl2 Shell 20 P 1 bf 46 - 48 0.000000000000 0.000000000000 -1.905299592714
0.1022000000D+01 0.1000000000D+01
Atom Cl2 Shell 21 P 1 bf 49 - 51 0.000000000000 0.000000000000 -1.905299592714
0.1301000000D+00 0.1000000000D+01
Atom Cl2 Shell 22 D 1 bf 52 - 56 0.000000000000 0.000000000000 -1.905299592714
0.1046000000D+01 0.1000000000D+01
Atom Cl2 Shell 23 D 1 bf 57 - 61 0.000000000000 0.000000000000 -1.905299592714
0.3440000000D+00 0.1000000000D+01
Atom Cl2 Shell 24 F 1 bf 62 - 68 0.000000000000 0.000000000000 -1.905299592714
0.7060000000D+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, 188 primitive gaussians, 78 cartesian basis functions
17 alpha electrons 17 beta electrons
nuclear repulsion energy 75.8410911085 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 17:55:02 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= 1.17D-02 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 17:55:03 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 17:55:03 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.30D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 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= -918.105835722820
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SGU) (SGG) (SGU) (SGG) (SGG) (SGU) (PIU) (PIU)
(PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
(PIG)
Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIU) (PIU) (PIG)
(PIG) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU)
(SGG) (PIG) (PIG) (SGU) (DLTG) (DLTG) (SGG) (PIU)
(PIU) (PIU) (PIU) (DLTU) (DLTU) (PIG) (PIG) (DLTG)
(DLTG) (SGU) (PHIU) (PHIU) (PHIG) (PHIG) (PIU)
(PIU) (SGG) (PIG) (PIG) (SGU) (DLTU) (DLTU) (SGG)
(PIG) (PIG) (SGU) (SGG) (SGU)
The electronic state of the initial guess is 1-SGG.
Leave Link 401 at Wed Mar 27 17:55:03 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=4804614.
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= -918.948264469505
DIIS: error= 9.46D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -918.948264469505 IErMin= 1 ErrMin= 9.46D-02
ErrMax= 9.46D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.54D-01 BMatP= 2.54D-01
IDIUse=3 WtCom= 5.42D-02 WtEn= 9.46D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.468 Goal= None Shift= 0.000
GapD= 0.468 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=3.31D-03 MaxDP=6.16D-02 OVMax= 5.13D-02
Cycle 2 Pass 1 IDiag 1:
E= -918.996024763321 Delta-E= -0.047760293816 Rises=F Damp=F
DIIS: error= 7.43D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -918.996024763321 IErMin= 2 ErrMin= 7.43D-03
ErrMax= 7.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-03 BMatP= 2.54D-01
IDIUse=3 WtCom= 9.26D-01 WtEn= 7.43D-02
Coeff-Com: 0.241D-01 0.976D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.223D-01 0.978D+00
Gap= 0.477 Goal= None Shift= 0.000
RMSDP=5.99D-04 MaxDP=5.91D-03 DE=-4.78D-02 OVMax= 1.67D-02
Cycle 3 Pass 1 IDiag 1:
E= -918.998036772375 Delta-E= -0.002012009055 Rises=F Damp=F
DIIS: error= 3.55D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -918.998036772375 IErMin= 3 ErrMin= 3.55D-03
ErrMax= 3.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.09D-04 BMatP= 2.78D-03
IDIUse=3 WtCom= 9.64D-01 WtEn= 3.55D-02
Coeff-Com: -0.927D-02 0.195D+00 0.814D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.894D-02 0.188D+00 0.821D+00
Gap= 0.477 Goal= None Shift= 0.000
RMSDP=1.74D-04 MaxDP=2.35D-03 DE=-2.01D-03 OVMax= 6.91D-03
Cycle 4 Pass 1 IDiag 1:
E= -918.998318374972 Delta-E= -0.000281602597 Rises=F Damp=F
DIIS: error= 5.84D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -918.998318374972 IErMin= 4 ErrMin= 5.84D-04
ErrMax= 5.84D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.61D-06 BMatP= 3.09D-04
IDIUse=3 WtCom= 9.94D-01 WtEn= 5.84D-03
Coeff-Com: -0.996D-03-0.494D-01-0.104D-01 0.106D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.990D-03-0.492D-01-0.103D-01 0.106D+01
Gap= 0.478 Goal= None Shift= 0.000
RMSDP=4.00D-05 MaxDP=4.84D-04 DE=-2.82D-04 OVMax= 1.34D-03
Cycle 5 Pass 1 IDiag 1:
E= -918.998333915954 Delta-E= -0.000015540982 Rises=F Damp=F
DIIS: error= 1.86D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -918.998333915954 IErMin= 5 ErrMin= 1.86D-04
ErrMax= 1.86D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.28D-07 BMatP= 9.61D-06
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.86D-03
Coeff-Com: 0.809D-03-0.331D-02-0.457D-01-0.128D+00 0.118D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.807D-03-0.331D-02-0.457D-01-0.128D+00 0.118D+01
Gap= 0.479 Goal= None Shift= 0.000
RMSDP=9.20D-06 MaxDP=1.29D-04 DE=-1.55D-05 OVMax= 5.88D-04
Cycle 6 Pass 1 IDiag 1:
E= -918.998334727534 Delta-E= -0.000000811580 Rises=F Damp=F
DIIS: error= 1.36D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -918.998334727534 IErMin= 6 ErrMin= 1.36D-05
ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.00D-09 BMatP= 4.28D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.226D-04 0.266D-02 0.249D-02-0.365D-01-0.711D-02 0.104D+01
Coeff: -0.226D-04 0.266D-02 0.249D-02-0.365D-01-0.711D-02 0.104D+01
Gap= 0.479 Goal= None Shift= 0.000
RMSDP=1.48D-06 MaxDP=2.12D-05 DE=-8.12D-07 OVMax= 6.12D-05
Cycle 7 Pass 1 IDiag 1:
E= -918.998334740838 Delta-E= -0.000000013304 Rises=F Damp=F
DIIS: error= 1.94D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -918.998334740838 IErMin= 7 ErrMin= 1.94D-06
ErrMax= 1.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-10 BMatP= 9.00D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.102D-04-0.555D-03 0.506D-03 0.969D-02-0.216D-01-0.251D+00
Coeff-Com: 0.126D+01
Coeff: -0.102D-04-0.555D-03 0.506D-03 0.969D-02-0.216D-01-0.251D+00
Coeff: 0.126D+01
Gap= 0.479 Goal= None Shift= 0.000
RMSDP=3.63D-07 MaxDP=4.20D-06 DE=-1.33D-08 OVMax= 1.25D-05
Cycle 8 Pass 1 IDiag 1:
E= -918.998334741408 Delta-E= -0.000000000570 Rises=F Damp=F
DIIS: error= 3.05D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -918.998334741408 IErMin= 8 ErrMin= 3.05D-07
ErrMax= 3.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-12 BMatP= 2.48D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.181D-05 0.809D-04-0.113D-03-0.150D-02 0.421D-02 0.400D-01
Coeff-Com: -0.270D+00 0.123D+01
Coeff: 0.181D-05 0.809D-04-0.113D-03-0.150D-02 0.421D-02 0.400D-01
Coeff: -0.270D+00 0.123D+01
Gap= 0.479 Goal= None Shift= 0.000
RMSDP=3.79D-08 MaxDP=4.52D-07 DE=-5.70D-10 OVMax= 1.35D-06
Cycle 9 Pass 1 IDiag 1:
E= -918.998334741416 Delta-E= -0.000000000008 Rises=F Damp=F
DIIS: error= 4.70D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -918.998334741416 IErMin= 9 ErrMin= 4.70D-08
ErrMax= 4.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.87D-14 BMatP= 2.69D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.502D-06-0.228D-04 0.334D-04 0.417D-03-0.120D-02-0.109D-01
Coeff-Com: 0.771D-01-0.419D+00 0.135D+01
Coeff: -0.502D-06-0.228D-04 0.334D-04 0.417D-03-0.120D-02-0.109D-01
Coeff: 0.771D-01-0.419D+00 0.135D+01
Gap= 0.479 Goal= None Shift= 0.000
RMSDP=5.19D-09 MaxDP=6.28D-08 DE=-7.96D-12 OVMax= 2.19D-07
SCF Done: E(ROHF) = -918.998334741 A.U. after 9 cycles
NFock= 9 Conv=0.52D-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= 9.189090395025D+02 PE=-2.339798540462D+03 EE= 4.260500751092D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Wed Mar 27 17:55:04 2019, MaxMem= 33554432 cpu: 0.5
(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= 1.30D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 5.26D-06
Largest core mixing into a valence orbital is 2.39D-06
Largest valence mixing into a core orbital is 5.26D-06
Largest core mixing into a valence orbital is 2.39D-06
Range of M.O.s used for correlation: 3 68
NBasis= 68 NAE= 17 NBE= 17 NFC= 2 NFV= 0
NROrb= 66 NOA= 15 NOB= 15 NVA= 51 NVB= 51
Singles contribution to E2= -0.5006468949D-15
Leave Link 801 at Wed Mar 27 17:55:04 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 15 LenV= 33212297
LASXX= 228633 LTotXX= 228633 LenRXX= 482781
LTotAB= 254148 MaxLAS= 1711710 LenRXY= 0
NonZer= 711414 LenScr= 1572864 LnRSAI= 1711710
LnScr1= 2949120 LExtra= 0 Total= 6716475
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 15.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 15 LenV= 33212297
LASXX= 228633 LTotXX= 228633 LenRXX= 380158
LTotAB= 151525 MaxLAS= 1711710 LenRXY= 0
NonZer= 608791 LenScr= 1441792 LnRSAI= 1711710
LnScr1= 2949120 LExtra= 0 Total= 6482780
MaxDsk= -1 SrtSym= T ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 15.
(rs|ai) integrals will be sorted in core.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.1867967191D-01 E2= -0.5679983796D-01
alpha-beta T2 = 0.1052285006D+00 E2= -0.3309587843D+00
beta-beta T2 = 0.1867967191D-01 E2= -0.5679983796D-01
ANorm= 0.1068919007D+01
E2 = -0.4445584602D+00 EUMP2 = -0.91944289320164D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.91899833474D+03 E(PMP2)= -0.91944289320D+03
Leave Link 804 at Wed Mar 27 17:55:06 2019, MaxMem= 33554432 cpu: 1.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 2 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=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= 660
NAB= 225 NAA= 105 NBB= 105.
DD1Dir will call FoFMem 1 times, MxPair= 660
NAB= 225 NAA= 105 NBB= 105.
MP4(R+Q)= 0.42442997D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.2713344D-01 conv= 1.00D-05.
RLE energy= -0.4324870441
E3= -0.30034648D-01 EROMP3= -0.91947292785D+03
E4(SDQ)= 0.58083556D-03 ROMP4(SDQ)= -0.91947234701D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.43215011 E(Corr)= -919.43048485
NORM(A)= 0.10640254D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 660
NAB= 225 NAA= 105 NBB= 105.
Norm of the A-vectors is 5.2809395D-01 conv= 1.00D-05.
RLE energy= -0.4429402267
DE(Corr)= -0.46190918 E(CORR)= -919.46024392 Delta=-2.98D-02
NORM(A)= 0.10677063D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 660
NAB= 225 NAA= 105 NBB= 105.
Norm of the A-vectors is 3.7636268D-01 conv= 1.00D-05.
RLE energy= -0.4572664413
DE(Corr)= -0.46509130 E(CORR)= -919.46342604 Delta=-3.18D-03
NORM(A)= 0.10737097D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 660
NAB= 225 NAA= 105 NBB= 105.
Norm of the A-vectors is 2.1571613D-01 conv= 1.00D-05.
RLE energy= -0.4741172555
DE(Corr)= -0.46854681 E(CORR)= -919.46688155 Delta=-3.46D-03
NORM(A)= 0.10822807D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 660
NAB= 225 NAA= 105 NBB= 105.
Norm of the A-vectors is 1.7891514D-02 conv= 1.00D-05.
RLE energy= -0.4724614484
DE(Corr)= -0.47346133 E(CORR)= -919.47179607 Delta=-4.91D-03
NORM(A)= 0.10815422D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 660
NAB= 225 NAA= 105 NBB= 105.
Norm of the A-vectors is 1.0206666D-02 conv= 1.00D-05.
RLE energy= -0.4732195444
DE(Corr)= -0.47300092 E(CORR)= -919.47133567 Delta= 4.60D-04
NORM(A)= 0.10819731D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 660
NAB= 225 NAA= 105 NBB= 105.
Norm of the A-vectors is 9.0832442D-04 conv= 1.00D-05.
RLE energy= -0.4732082165
DE(Corr)= -0.47321210 E(CORR)= -919.47154684 Delta=-2.11D-04
NORM(A)= 0.10819724D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 660
NAB= 225 NAA= 105 NBB= 105.
Norm of the A-vectors is 2.9697819D-04 conv= 1.00D-05.
RLE energy= -0.4732112400
DE(Corr)= -0.47321133 E(CORR)= -919.47154607 Delta= 7.72D-07
NORM(A)= 0.10819734D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 660
NAB= 225 NAA= 105 NBB= 105.
Norm of the A-vectors is 9.8614019D-05 conv= 1.00D-05.
RLE energy= -0.4732108361
DE(Corr)= -0.47321071 E(CORR)= -919.47154545 Delta= 6.12D-07
NORM(A)= 0.10819734D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 660
NAB= 225 NAA= 105 NBB= 105.
Norm of the A-vectors is 3.6605371D-05 conv= 1.00D-05.
RLE energy= -0.4732110753
DE(Corr)= -0.47321094 E(CORR)= -919.47154568 Delta=-2.23D-07
NORM(A)= 0.10819735D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 660
NAB= 225 NAA= 105 NBB= 105.
Norm of the A-vectors is 7.6103677D-06 conv= 1.00D-05.
RLE energy= -0.4732110641
DE(Corr)= -0.47321104 E(CORR)= -919.47154578 Delta=-9.92D-08
NORM(A)= 0.10819735D+01
CI/CC converged in 11 iterations to DelEn=-9.92D-08 Conv= 1.00D-07 ErrA1= 7.61D-06 Conv= 1.00D-05
Largest amplitude= 9.74D-02
Time for triples= 76.39 seconds.
T4(CCSD)= -0.19152929D-01
T5(CCSD)= 0.20909134D-03
CCSD(T)= -0.91949048961D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 18:06:17 2019, MaxMem= 33554432 cpu: 91.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SGG) (SGU) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU)
(PIG) (PIG) (SGG) (SGU) (SGG) (PIU) (PIU) (PIG)
(PIG)
Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (PIU) (PIU) (PIG)
(PIG) (SGG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU)
(SGG) (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (DLTG)
(DLTG) (PIU) (PIU) (DLTU) (DLTU) (DLTG) (DLTG)
(PIG) (PIG) (SGU) (PHIU) (PHIU) (PHIG) (PHIG)
(PIU) (PIU) (SGU) (SGG) (DLTU) (DLTU) (PIG) (PIG)
(SGG) (PIG) (PIG) (SGU) (SGG) (SGU)
The electronic state is 1-SGG.
Alpha occ. eigenvalues -- -104.89955-104.89955 -10.62053 -10.62038 -8.08749
Alpha occ. eigenvalues -- -8.08727 -8.08439 -8.08439 -8.08438 -8.08438
Alpha occ. eigenvalues -- -1.21047 -1.01745 -0.59142 -0.56553 -0.56553
Alpha occ. eigenvalues -- -0.44599 -0.44599
Alpha virt. eigenvalues -- 0.03265 0.39717 0.42575 0.46142 0.46142
Alpha virt. eigenvalues -- 0.50084 0.50084 0.51428 0.51428 0.54211
Alpha virt. eigenvalues -- 0.57833 0.57833 0.68931 0.68931 0.78575
Alpha virt. eigenvalues -- 0.84492 0.90744 0.90744 1.29851 2.08103
Alpha virt. eigenvalues -- 2.11384 2.11384 2.13856 2.13856 2.22158
Alpha virt. eigenvalues -- 2.22158 2.23301 2.23301 2.26078 2.26078
Alpha virt. eigenvalues -- 2.26417 2.26417 2.29163 2.36099 2.36099
Alpha virt. eigenvalues -- 2.40022 2.40022 2.51931 2.51931 2.52458
Alpha virt. eigenvalues -- 2.52940 2.54226 2.54226 2.56003 2.56003
Alpha virt. eigenvalues -- 2.76634 3.07595 3.07595 4.03420 4.55413
Alpha virt. eigenvalues -- 5.20007
Molecular Orbital Coefficients:
1 2 3 4 5
(SGG)--O (SGU)--O (SGG)--O (SGU)--O (SGG)--O
Eigenvalues -- -104.89955-104.89955 -10.62053 -10.62038 -8.08749
1 1 Cl 1S 0.70678 0.70678 -0.19882 -0.19885 -0.00115
2 2S 0.00136 0.00137 0.69239 0.69222 0.00469
3 3S 0.00009 0.00011 -0.00474 -0.00516 -0.00005
4 4S -0.00026 -0.00028 0.05568 0.05618 -0.00064
5 5S -0.00003 -0.00003 0.00148 0.00088 0.00017
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 -0.00005 -0.00005 -0.00350 -0.00348 0.68720
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 -0.00002 -0.00005 0.00011 0.00139 -0.00434
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 0.00003 0.00004 -0.00093 -0.00128 0.04298
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 0.00001 -0.00006 0.00012 0.00153
18 10D 0 0.00001 0.00000 0.00065 0.00061 -0.00069
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 0.00002 -0.00027 -0.00109 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 -0.00001 -0.00008 0.00024 0.00021
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 Cl 1S 0.70678 -0.70678 -0.19882 0.19885 -0.00115
36 2S 0.00136 -0.00137 0.69239 -0.69222 0.00469
37 3S 0.00009 -0.00011 -0.00474 0.00516 -0.00005
38 4S -0.00026 0.00028 0.05568 -0.05618 -0.00064
39 5S -0.00003 0.00003 0.00148 -0.00088 0.00017
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 0.00005 -0.00005 0.00350 -0.00348 -0.68720
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 0.00002 -0.00005 -0.00011 0.00139 0.00434
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 -0.00003 0.00004 0.00093 -0.00128 -0.04298
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 0.00001 0.00006 0.00012 -0.00153
52 10D 0 0.00001 0.00000 0.00065 -0.00061 -0.00069
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 -0.00002 -0.00027 0.00109 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 -0.00001 0.00008 0.00024 -0.00021
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
(SGU)--O (PIU)--O (PIU)--O (PIG)--O (PIG)--O
Eigenvalues -- -8.08727 -8.08439 -8.08439 -8.08438 -8.08438
1 1 Cl 1S -0.00112 0.00000 0.00000 0.00000 0.00000
2 2S 0.00463 0.00000 0.00000 0.00000 0.00000
3 3S -0.00016 0.00000 0.00000 0.00000 0.00000
4 4S -0.00141 0.00000 0.00000 0.00000 0.00000
5 5S 0.00305 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.68850 0.00000 0.00000 0.68850
7 6PY 0.00000 0.00000 0.68850 0.68850 0.00000
8 6PZ 0.68715 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 -0.00335 0.00000 0.00000 -0.00361
10 7PY 0.00000 0.00000 -0.00335 -0.00361 0.00000
11 7PZ -0.00688 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.04007 0.00000 0.00000 0.04016
13 8PY 0.00000 0.00000 0.04007 0.04016 0.00000
14 8PZ 0.04381 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00098 0.00000 0.00000 0.00123
16 9PY 0.00000 0.00000 0.00098 0.00123 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 -0.00078 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 -0.00051 0.00000 0.00000 -0.00051
20 10D-1 0.00000 0.00000 -0.00051 -0.00051 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 0.00226 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00016 0.00000 0.00000 0.00036
25 11D-1 0.00000 0.00000 0.00016 0.00036 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 -0.00043 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00019 0.00000 0.00000 0.00002
30 12F-1 0.00000 0.00000 0.00019 0.00002 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 Cl 1S 0.00112 0.00000 0.00000 0.00000 0.00000
36 2S -0.00463 0.00000 0.00000 0.00000 0.00000
37 3S 0.00016 0.00000 0.00000 0.00000 0.00000
38 4S 0.00141 0.00000 0.00000 0.00000 0.00000
39 5S -0.00305 0.00000 0.00000 0.00000 0.00000
40 6PX 0.00000 0.68850 0.00000 0.00000 -0.68850
41 6PY 0.00000 0.00000 0.68850 -0.68850 0.00000
42 6PZ 0.68715 0.00000 0.00000 0.00000 0.00000
43 7PX 0.00000 -0.00335 0.00000 0.00000 0.00361
44 7PY 0.00000 0.00000 -0.00335 0.00361 0.00000
45 7PZ -0.00688 0.00000 0.00000 0.00000 0.00000
46 8PX 0.00000 0.04007 0.00000 0.00000 -0.04016
47 8PY 0.00000 0.00000 0.04007 -0.04016 0.00000
48 8PZ 0.04381 0.00000 0.00000 0.00000 0.00000
49 9PX 0.00000 0.00098 0.00000 0.00000 -0.00123
50 9PY 0.00000 0.00000 0.00098 -0.00123 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
52 10D 0 0.00078 0.00000 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00051 0.00000 0.00000 -0.00051
54 10D-1 0.00000 0.00000 0.00051 -0.00051 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 -0.00226 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 -0.00016 0.00000 0.00000 0.00036
59 11D-1 0.00000 0.00000 -0.00016 0.00036 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 -0.00043 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00019 0.00000 0.00000 -0.00002
64 12F-1 0.00000 0.00000 0.00019 -0.00002 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 -- -1.21047 -1.01745 -0.59142 -0.56553 -0.56553
1 1 Cl 1S 0.05670 0.06085 0.01539 0.00000 0.00000
2 2S -0.20401 -0.22616 -0.06772 0.00000 0.00000
3 3S 0.41505 0.44676 0.10623 0.00000 0.00000
4 4S 0.04101 0.05701 0.02888 0.00000 0.00000
5 5S 0.22686 0.30512 0.14706 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 -0.17808 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 -0.17808
8 6PZ 0.03725 -0.03187 -0.17629 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.38554 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.38554
11 7PZ -0.07855 0.06103 0.38757 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.17473 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.17473
14 8PZ -0.02708 0.03015 0.16050 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.20377 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.20377
17 9PZ -0.00932 0.01325 0.15961 0.00000 0.00000
18 10D 0 0.01476 -0.00817 -0.03120 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 -0.01299 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 -0.01299
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 0.01960 -0.01065 -0.04955 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 -0.02600 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.02600
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 -0.00910 0.00224 0.01380 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.01210 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.01210
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 Cl 1S 0.05670 -0.06085 0.01539 0.00000 0.00000
36 2S -0.20401 0.22616 -0.06772 0.00000 0.00000
37 3S 0.41505 -0.44676 0.10623 0.00000 0.00000
38 4S 0.04101 -0.05701 0.02888 0.00000 0.00000
39 5S 0.22686 -0.30512 0.14706 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 -0.17808 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 -0.17808
42 6PZ -0.03725 -0.03187 0.17629 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 0.38554 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.38554
45 7PZ 0.07855 0.06103 -0.38757 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.17473 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.17473
48 8PZ 0.02708 0.03015 -0.16050 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.20377 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.20377
51 9PZ 0.00932 0.01325 -0.15961 0.00000 0.00000
52 10D 0 0.01476 0.00817 -0.03120 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.01299 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.01299
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 0.01960 0.01065 -0.04955 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.02600 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.02600
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 0.00910 0.00224 -0.01380 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.01210 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.01210
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)--O (PIG)--O (SGU)--V (SGG)--V (SGU)--V
Eigenvalues -- -0.44599 -0.44599 0.03265 0.39717 0.42575
1 1 Cl 1S 0.00000 0.00000 -0.01896 0.00440 -0.00913
2 2S 0.00000 0.00000 0.09013 0.04401 0.05573
3 3S 0.00000 0.00000 -0.11677 0.13876 -0.03131
4 4S 0.00000 0.00000 -0.02270 -0.02132 0.01666
5 5S 0.00000 0.00000 -0.49170 0.02491 -0.93057
6 6PX 0.00000 -0.19238 0.00000 0.00000 0.00000
7 6PY -0.19238 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 -0.17294 0.03116 0.12251
9 7PX 0.00000 0.41479 0.00000 0.00000 0.00000
10 7PY 0.41479 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.36293 -0.56093 -0.66576
12 8PX 0.00000 0.19577 0.00000 0.00000 0.00000
13 8PY 0.19577 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.17492 0.02768 -0.09269
15 9PX 0.00000 0.28527 0.00000 0.00000 0.00000
16 9PY 0.28527 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.70890 0.79697 1.62110
18 10D 0 0.00000 0.00000 0.04114 0.10353 0.02728
19 10D+1 0.00000 0.00894 0.00000 0.00000 0.00000
20 10D-1 0.00894 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 0.02306 0.26565 -0.30092
24 11D+1 0.00000 0.01231 0.00000 0.00000 0.00000
25 11D-1 0.01231 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 0.00371 -0.00673 0.02729
29 12F+1 0.00000 0.00075 0.00000 0.00000 0.00000
30 12F-1 0.00075 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 Cl 1S 0.00000 0.00000 0.01896 0.00440 0.00913
36 2S 0.00000 0.00000 -0.09013 0.04401 -0.05573
37 3S 0.00000 0.00000 0.11677 0.13876 0.03131
38 4S 0.00000 0.00000 0.02270 -0.02132 -0.01666
39 5S 0.00000 0.00000 0.49170 0.02491 0.93057
40 6PX 0.00000 0.19238 0.00000 0.00000 0.00000
41 6PY 0.19238 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00000 0.00000 -0.17294 -0.03116 0.12251
43 7PX 0.00000 -0.41479 0.00000 0.00000 0.00000
44 7PY -0.41479 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00000 0.00000 0.36293 0.56093 -0.66576
46 8PX 0.00000 -0.19577 0.00000 0.00000 0.00000
47 8PY -0.19577 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.17492 -0.02768 -0.09269
49 9PX 0.00000 -0.28527 0.00000 0.00000 0.00000
50 9PY -0.28527 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.70890 -0.79697 1.62110
52 10D 0 0.00000 0.00000 -0.04114 0.10353 -0.02728
53 10D+1 0.00000 0.00894 0.00000 0.00000 0.00000
54 10D-1 0.00894 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 -0.02306 0.26565 0.30092
58 11D+1 0.00000 0.01231 0.00000 0.00000 0.00000
59 11D-1 0.01231 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 0.00371 0.00673 0.02729
63 12F+1 0.00000 -0.00075 0.00000 0.00000 0.00000
64 12F-1 -0.00075 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 (PIU)--V (PIU)--V (PIU)--V (PIG)--V
Eigenvalues -- 0.46142 0.46142 0.50084 0.50084 0.51428
1 1 Cl 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 0.08302 0.00000 -0.06181 0.00000 0.09350
7 6PY 0.00000 0.08302 0.00000 -0.06181 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX -0.74160 0.00000 0.31606 0.00000 -0.80702
10 7PY 0.00000 -0.74160 0.00000 0.31606 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX -0.01591 0.00000 0.05054 0.00000 -0.02993
13 8PY 0.00000 -0.01591 0.00000 0.05054 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.82699 0.00000 -0.22528 0.00000 1.21418
16 9PY 0.00000 0.82699 0.00000 -0.22528 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 0.03525 0.00000 0.11709 0.00000 0.04040
20 10D-1 0.00000 0.03525 0.00000 0.11709 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 0.21280 0.00000 0.50548 0.00000 0.05911
25 11D-1 0.00000 0.21280 0.00000 0.50548 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 -0.02024 0.00000 -0.01206 0.00000 0.00945
30 12F-1 0.00000 -0.02024 0.00000 -0.01206 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 Cl 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 0.08302 0.00000 -0.06181 0.00000 -0.09350
41 6PY 0.00000 0.08302 0.00000 -0.06181 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PX -0.74160 0.00000 0.31606 0.00000 0.80702
44 7PY 0.00000 -0.74160 0.00000 0.31606 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 8PX -0.01591 0.00000 0.05054 0.00000 0.02993
47 8PY 0.00000 -0.01591 0.00000 0.05054 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 9PX 0.82699 0.00000 -0.22528 0.00000 -1.21418
50 9PY 0.00000 0.82699 0.00000 -0.22528 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 -0.03525 0.00000 -0.11709 0.00000 0.04040
54 10D-1 0.00000 -0.03525 0.00000 -0.11709 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 -0.21280 0.00000 -0.50548 0.00000 0.05911
59 11D-1 0.00000 -0.21280 0.00000 -0.50548 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 -0.02024 0.00000 -0.01206 0.00000 -0.00945
64 12F-1 0.00000 -0.02024 0.00000 -0.01206 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
26 27 28 29 30
(PIG)--V (SGG)--V (DLTG)-- (DLTG)-- (DLTU)--
Eigenvalues -- 0.51428 0.54211 0.57833 0.57833 0.68931
1 1 Cl 1S 0.00000 -0.05966 0.00000 0.00000 0.00000
2 2S 0.00000 -0.10689 0.00000 0.00000 0.00000
3 3S 0.00000 -1.09013 0.00000 0.00000 0.00000
4 4S 0.00000 -0.00464 0.00000 0.00000 0.00000
5 5S 0.00000 1.20748 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.09350 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.03867 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY -0.80702 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 -0.34634 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY -0.02993 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 -0.00934 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 1.21418 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.43113 0.00000 0.00000 0.00000
18 10D 0 0.00000 -0.03175 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.04040 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.10624 0.00000 0.13548
22 10D-2 0.00000 0.00000 0.00000 0.10624 0.00000
23 11D 0 0.00000 -0.19882 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.05911 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.61335 0.00000 0.64275
27 11D-2 0.00000 0.00000 0.00000 0.61335 0.00000
28 12F 0 0.00000 0.01628 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00945 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 -0.02005 0.00000 0.01049
32 12F-2 0.00000 0.00000 0.00000 -0.02005 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 Cl 1S 0.00000 -0.05966 0.00000 0.00000 0.00000
36 2S 0.00000 -0.10689 0.00000 0.00000 0.00000
37 3S 0.00000 -1.09013 0.00000 0.00000 0.00000
38 4S 0.00000 -0.00464 0.00000 0.00000 0.00000
39 5S 0.00000 1.20748 0.00000 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 6PY -0.09350 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00000 -0.03867 0.00000 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 7PY 0.80702 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00000 0.34634 0.00000 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 8PY 0.02993 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00934 0.00000 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 9PY -1.21418 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 -0.43113 0.00000 0.00000 0.00000
52 10D 0 0.00000 -0.03175 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.04040 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.10624 0.00000 -0.13548
56 10D-2 0.00000 0.00000 0.00000 0.10624 0.00000
57 11D 0 0.00000 -0.19882 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 0.05911 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.61335 0.00000 -0.64275
61 11D-2 0.00000 0.00000 0.00000 0.61335 0.00000
62 12F 0 0.00000 -0.01628 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 -0.00945 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.02005 0.00000 0.01049
66 12F-2 0.00000 0.00000 0.00000 0.02005 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
(DLTU)-- (SGU)--V (SGG)--V (PIG)--V (PIG)--V
Eigenvalues -- 0.68931 0.78575 0.84492 0.90744 0.90744
1 1 Cl 1S 0.00000 -0.06063 0.03908 0.00000 0.00000
2 2S 0.00000 -0.12593 0.05684 0.00000 0.00000
3 3S 0.00000 -1.16852 0.70882 0.00000 0.00000
4 4S 0.00000 -0.06578 0.02509 0.00000 0.00000
5 5S 0.00000 1.85670 -0.44411 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00535 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00535
8 6PZ 0.00000 -0.06537 0.05430 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.17700 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.17700
11 7PZ 0.00000 0.24854 -0.68987 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 -0.03016 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 -0.03016
14 8PZ 0.00000 0.08396 0.00165 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 -0.51440 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 -0.51440
17 9PZ 0.00000 -0.81095 0.64294 0.00000 0.00000
18 10D 0 0.00000 -0.10417 -0.15581 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.17090 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.17090
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.13548 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.32076 -0.44984 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.75277 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.75277
26 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.64275 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 -0.03860 -0.03029 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.03394 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.03394
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.01049 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 Cl 1S 0.00000 0.06063 0.03908 0.00000 0.00000
36 2S 0.00000 0.12593 0.05684 0.00000 0.00000
37 3S 0.00000 1.16852 0.70882 0.00000 0.00000
38 4S 0.00000 0.06578 0.02509 0.00000 0.00000
39 5S 0.00000 -1.85670 -0.44411 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 -0.00535 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 -0.00535
42 6PZ 0.00000 -0.06537 -0.05430 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 -0.17700 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 -0.17700
45 7PZ 0.00000 0.24854 0.68987 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.03016 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.03016
48 8PZ 0.00000 0.08396 -0.00165 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.51440 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.51440
51 9PZ 0.00000 -0.81095 -0.64294 0.00000 0.00000
52 10D 0 0.00000 0.10417 -0.15581 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.17090 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.17090
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
56 10D-2 -0.13548 0.00000 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.32076 -0.44984 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.75277 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.75277
60 11D+2 0.00000 0.00000 0.00000 0.00000 0.00000
61 11D-2 -0.64275 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00000 -0.03860 0.03029 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 -0.03394 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 -0.03394
65 12F+2 0.00000 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.01049 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 -- 1.29851 2.08103 2.11384 2.11384 2.13856
1 1 Cl 1S -0.05368 0.00158 0.00000 0.00000 0.00000
2 2S -0.24441 -0.05266 0.00000 0.00000 0.00000
3 3S -1.32133 -0.05080 0.00000 0.00000 0.00000
4 4S -0.16549 0.06189 0.00000 0.00000 0.00000
5 5S 3.39234 -0.01842 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.12075 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.12075 0.00000
8 6PZ 0.09891 0.04409 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.27001 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.27001 0.00000
11 7PZ -0.25106 0.07795 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 -0.33372 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 -0.33372 0.00000
14 8PZ -0.14014 -0.09402 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 -0.07334 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 -0.07334 0.00000
17 9PZ -1.72787 -0.02789 0.00000 0.00000 0.00000
18 10D 0 0.14675 -0.51857 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 -0.08202 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 -0.08202 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.73915
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 1.01834 0.44902 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.15665 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.15665 0.00000
26 11D+2 0.00000 0.00000 0.00000 0.00000 -0.46010
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00937 0.52444 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.63451 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.63451 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.34486
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 Cl 1S 0.05368 0.00158 0.00000 0.00000 0.00000
36 2S 0.24441 -0.05266 0.00000 0.00000 0.00000
37 3S 1.32133 -0.05080 0.00000 0.00000 0.00000
38 4S 0.16549 0.06189 0.00000 0.00000 0.00000
39 5S -3.39234 -0.01842 0.00000 0.00000 0.00000
40 6PX 0.00000 0.00000 0.12075 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000 0.12075 0.00000
42 6PZ 0.09891 -0.04409 0.00000 0.00000 0.00000
43 7PX 0.00000 0.00000 0.27001 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000 0.27001 0.00000
45 7PZ -0.25106 -0.07795 0.00000 0.00000 0.00000
46 8PX 0.00000 0.00000 -0.33372 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000 -0.33372 0.00000
48 8PZ -0.14014 0.09402 0.00000 0.00000 0.00000
49 9PX 0.00000 0.00000 -0.07334 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000 -0.07334 0.00000
51 9PZ -1.72787 0.02789 0.00000 0.00000 0.00000
52 10D 0 -0.14675 -0.51857 0.00000 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.08202 0.00000 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.08202 0.00000
55 10D+2 0.00000 0.00000 0.00000 0.00000 0.73915
56 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
57 11D 0 -1.01834 0.44902 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 -0.15665 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 -0.15665 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.00000 -0.46010
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
62 12F 0 0.00937 -0.52444 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.63451 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.63451 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.00000 -0.34486
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
(DLTG)-- (PIU)--V (PIU)--V (DLTU)-- (DLTU)--
Eigenvalues -- 2.13856 2.22158 2.22158 2.23301 2.23301
1 1 Cl 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 0.06213 0.00000 0.00000
7 6PY 0.00000 0.06213 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.13443 0.00000 0.00000
10 7PY 0.00000 0.13443 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 -0.17163 0.00000 0.00000
13 8PY 0.00000 -0.17163 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 -0.08409 0.00000 0.00000
16 9PY 0.00000 -0.08409 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 0.86135 0.00000 0.00000
20 10D-1 0.00000 0.86135 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.83839 0.00000
22 10D-2 0.73915 0.00000 0.00000 0.00000 0.83839
23 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 -0.53243 0.00000 0.00000
25 11D-1 0.00000 -0.53243 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 -0.62463 0.00000
27 11D-2 -0.46010 0.00000 0.00000 0.00000 -0.62463
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00967 0.00000 0.00000
30 12F-1 0.00000 0.00967 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 -0.20148 0.00000
32 12F-2 0.34486 0.00000 0.00000 0.00000 -0.20148
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 Cl 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 0.06213 0.00000 0.00000
41 6PY 0.00000 0.06213 0.00000 0.00000 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PX 0.00000 0.00000 0.13443 0.00000 0.00000
44 7PY 0.00000 0.13443 0.00000 0.00000 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
46 8PX 0.00000 0.00000 -0.17163 0.00000 0.00000
47 8PY 0.00000 -0.17163 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
49 9PX 0.00000 0.00000 -0.08409 0.00000 0.00000
50 9PY 0.00000 -0.08409 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 -0.86135 0.00000 0.00000
54 10D-1 0.00000 -0.86135 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 -0.83839 0.00000
56 10D-2 0.73915 0.00000 0.00000 0.00000 -0.83839
57 11D 0 0.00000 0.00000 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.53243 0.00000 0.00000
59 11D-1 0.00000 0.53243 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.62463 0.00000
61 11D-2 -0.46010 0.00000 0.00000 0.00000 0.62463
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00967 0.00000 0.00000
64 12F-1 0.00000 0.00967 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 -0.20148 0.00000
66 12F-2 -0.34486 0.00000 0.00000 0.00000 -0.20148
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
(DLTG)-- (DLTG)-- (PIG)--V (PIG)--V (SGU)--V
Eigenvalues -- 2.26078 2.26078 2.26417 2.26417 2.29163
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.01559
2 2S 0.00000 0.00000 0.00000 0.00000 0.01702
3 3S 0.00000 0.00000 0.00000 0.00000 -0.30567
4 4S 0.00000 0.00000 0.00000 0.00000 -0.26581
5 5S 0.00000 0.00000 0.00000 0.00000 1.61062
6 6PX 0.00000 0.00000 0.00000 0.06122 0.00000
7 6PY 0.00000 0.00000 0.06122 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.07491
9 7PX 0.00000 0.00000 0.00000 0.17042 0.00000
10 7PY 0.00000 0.00000 0.17042 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.13860
12 8PX 0.00000 0.00000 0.00000 -0.18705 0.00000
13 8PY 0.00000 0.00000 -0.18705 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 -0.15343
15 9PX 0.00000 0.00000 0.00000 0.11216 0.00000
16 9PY 0.00000 0.00000 0.11216 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 -0.97989
18 10D 0 0.00000 0.00000 0.00000 0.00000 -0.89217
19 10D+1 0.00000 0.00000 0.00000 0.79725 0.00000
20 10D-1 0.00000 0.00000 0.79725 0.00000 0.00000
21 10D+2 -0.45398 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 -0.45398 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 0.00000 1.15640
24 11D+1 0.00000 0.00000 0.00000 -0.72310 0.00000
25 11D-1 0.00000 0.00000 -0.72310 0.00000 0.00000
26 11D+2 0.34670 0.00000 0.00000 0.00000 0.00000
27 11D-2 0.00000 0.34670 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.04201
29 12F+1 0.00000 0.00000 0.00000 -0.27789 0.00000
30 12F-1 0.00000 0.00000 -0.27789 0.00000 0.00000
31 12F+2 0.59706 0.00000 0.00000 0.00000 0.00000
32 12F-2 0.00000 0.59706 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 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.01559
36 2S 0.00000 0.00000 0.00000 0.00000 -0.01702
37 3S 0.00000 0.00000 0.00000 0.00000 0.30567
38 4S 0.00000 0.00000 0.00000 0.00000 0.26581
39 5S 0.00000 0.00000 0.00000 0.00000 -1.61062
40 6PX 0.00000 0.00000 0.00000 -0.06122 0.00000
41 6PY 0.00000 0.00000 -0.06122 0.00000 0.00000
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.07491
43 7PX 0.00000 0.00000 0.00000 -0.17042 0.00000
44 7PY 0.00000 0.00000 -0.17042 0.00000 0.00000
45 7PZ 0.00000 0.00000 0.00000 0.00000 -0.13860
46 8PX 0.00000 0.00000 0.00000 0.18705 0.00000
47 8PY 0.00000 0.00000 0.18705 0.00000 0.00000
48 8PZ 0.00000 0.00000 0.00000 0.00000 -0.15343
49 9PX 0.00000 0.00000 0.00000 -0.11216 0.00000
50 9PY 0.00000 0.00000 -0.11216 0.00000 0.00000
51 9PZ 0.00000 0.00000 0.00000 0.00000 -0.97989
52 10D 0 0.00000 0.00000 0.00000 0.00000 0.89217
53 10D+1 0.00000 0.00000 0.00000 0.79725 0.00000
54 10D-1 0.00000 0.00000 0.79725 0.00000 0.00000
55 10D+2 -0.45398 0.00000 0.00000 0.00000 0.00000
56 10D-2 0.00000 -0.45398 0.00000 0.00000 0.00000
57 11D 0 0.00000 0.00000 0.00000 0.00000 -1.15640
58 11D+1 0.00000 0.00000 0.00000 -0.72310 0.00000
59 11D-1 0.00000 0.00000 -0.72310 0.00000 0.00000
60 11D+2 0.34670 0.00000 0.00000 0.00000 0.00000
61 11D-2 0.00000 0.34670 0.00000 0.00000 0.00000
62 12F 0 0.00000 0.00000 0.00000 0.00000 0.04201
63 12F+1 0.00000 0.00000 0.00000 0.27789 0.00000
64 12F-1 0.00000 0.00000 0.27789 0.00000 0.00000
65 12F+2 -0.59706 0.00000 0.00000 0.00000 0.00000
66 12F-2 0.00000 -0.59706 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
(PHIU)-- (PHIU)-- (PHIG)-- (PHIG)-- (PIU)--V
Eigenvalues -- 2.36099 2.36099 2.40022 2.40022 2.51931
1 1 Cl 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 0.42889
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 1.34433
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 -1.29979
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 -0.44902
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 -0.10604
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 0.07632
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 -0.20152
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 0.70502 0.00000 0.70922 0.00000 0.00000
34 12F-3 0.00000 0.70502 0.00000 0.70922 0.00000
35 2 Cl 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 0.42889
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 1.34433
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 -1.29979
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 -0.44902
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 0.10604
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 -0.07632
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 -0.20152
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 0.70502 0.00000 -0.70922 0.00000 0.00000
68 12F-3 0.00000 0.70502 0.00000 -0.70922 0.00000
56 57 58 59 60
(PIU)--V (SGU)--V (SGG)--V (DLTU)-- (DLTU)--
Eigenvalues -- 2.51931 2.52458 2.52940 2.54226 2.54226
1 1 Cl 1S 0.00000 -0.00070 -0.00269 0.00000 0.00000
2 2S 0.00000 0.02448 -0.02107 0.00000 0.00000
3 3S 0.00000 0.02468 -0.08581 0.00000 0.00000
4 4S 0.00000 -0.02376 -0.00906 0.00000 0.00000
5 5S 0.00000 -0.17279 -0.03757 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.42889 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 -0.30081 0.44764 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 1.34433 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 -0.87758 1.42422 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY -1.29979 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.89592 -1.33435 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY -0.44902 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.39428 -0.62451 0.00000 0.00000
18 10D 0 0.00000 0.00298 -0.13250 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
20 10D-1 -0.10604 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.27439 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.27439
23 11D 0 0.00000 -0.03536 0.22607 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.07632 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 -0.26005 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.26005
28 12F 0 0.00000 0.55188 -0.16747 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 -0.20152 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.70089 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.70089
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 Cl 1S 0.00000 0.00070 -0.00269 0.00000 0.00000
36 2S 0.00000 -0.02448 -0.02107 0.00000 0.00000
37 3S 0.00000 -0.02468 -0.08581 0.00000 0.00000
38 4S 0.00000 0.02376 -0.00906 0.00000 0.00000
39 5S 0.00000 0.17279 -0.03757 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 6PY 0.42889 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00000 -0.30081 -0.44764 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
44 7PY 1.34433 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.00000 -0.87758 -1.42422 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
47 8PY -1.29979 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.00000 0.89592 1.33435 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
50 9PY -0.44902 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.00000 0.39428 0.62451 0.00000 0.00000
52 10D 0 0.00000 -0.00298 -0.13250 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.10604 0.00000 0.00000 0.00000 0.00000
55 10D+2 0.00000 0.00000 0.00000 -0.27439 0.00000
56 10D-2 0.00000 0.00000 0.00000 0.00000 -0.27439
57 11D 0 0.00000 0.03536 0.22607 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
59 11D-1 -0.07632 0.00000 0.00000 0.00000 0.00000
60 11D+2 0.00000 0.00000 0.00000 0.26005 0.00000
61 11D-2 0.00000 0.00000 0.00000 0.00000 0.26005
62 12F 0 0.00000 0.55188 0.16747 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
64 12F-1 -0.20152 0.00000 0.00000 0.00000 0.00000
65 12F+2 0.00000 0.00000 0.00000 0.70089 0.00000
66 12F-2 0.00000 0.00000 0.00000 0.00000 0.70089
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
(PIG)--V (PIG)--V (SGG)--V (PIG)--V (PIG)--V
Eigenvalues -- 2.56003 2.56003 2.76634 3.07595 3.07595
1 1 Cl 1S 0.00000 0.00000 0.01620 0.00000 0.00000
2 2S 0.00000 0.00000 -0.18128 0.00000 0.00000
3 3S 0.00000 0.00000 0.05287 0.00000 0.00000
4 4S 0.00000 0.00000 0.29601 0.00000 0.00000
5 5S 0.00000 0.00000 -0.03186 0.00000 0.00000
6 6PX 0.42194 0.00000 0.00000 0.00000 0.15382
7 6PY 0.00000 0.42194 0.00000 0.15382 0.00000
8 6PZ 0.00000 0.00000 0.10000 0.00000 0.00000
9 7PX 1.36051 0.00000 0.00000 0.00000 0.54757
10 7PY 0.00000 1.36051 0.00000 0.54757 0.00000
11 7PZ 0.00000 0.00000 -0.11903 0.00000 0.00000
12 8PX -1.28274 0.00000 0.00000 0.00000 -0.50345
13 8PY 0.00000 -1.28274 0.00000 -0.50345 0.00000
14 8PZ 0.00000 0.00000 -0.24291 0.00000 0.00000
15 9PX -0.69857 0.00000 0.00000 0.00000 0.03707
16 9PY 0.00000 -0.69857 0.00000 0.03707 0.00000
17 9PZ 0.00000 0.00000 0.20341 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.76065 0.00000 0.00000
19 10D+1 -0.25353 0.00000 0.00000 0.00000 0.39403
20 10D-1 0.00000 -0.25353 0.00000 0.39403 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 -0.59400 0.00000 0.00000
24 11D+1 0.30005 0.00000 0.00000 0.00000 -0.67353
25 11D-1 0.00000 0.30005 0.00000 -0.67353 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 0.38018 0.00000 0.00000
29 12F+1 -0.18617 0.00000 0.00000 0.00000 0.74708
30 12F-1 0.00000 -0.18617 0.00000 0.74708 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 Cl 1S 0.00000 0.00000 0.01620 0.00000 0.00000
36 2S 0.00000 0.00000 -0.18128 0.00000 0.00000
37 3S 0.00000 0.00000 0.05287 0.00000 0.00000
38 4S 0.00000 0.00000 0.29601 0.00000 0.00000
39 5S 0.00000 0.00000 -0.03186 0.00000 0.00000
40 6PX -0.42194 0.00000 0.00000 0.00000 -0.15382
41 6PY 0.00000 -0.42194 0.00000 -0.15382 0.00000
42 6PZ 0.00000 0.00000 -0.10000 0.00000 0.00000
43 7PX -1.36051 0.00000 0.00000 0.00000 -0.54757
44 7PY 0.00000 -1.36051 0.00000 -0.54757 0.00000
45 7PZ 0.00000 0.00000 0.11903 0.00000 0.00000
46 8PX 1.28274 0.00000 0.00000 0.00000 0.50345
47 8PY 0.00000 1.28274 0.00000 0.50345 0.00000
48 8PZ 0.00000 0.00000 0.24291 0.00000 0.00000
49 9PX 0.69857 0.00000 0.00000 0.00000 -0.03707
50 9PY 0.00000 0.69857 0.00000 -0.03707 0.00000
51 9PZ 0.00000 0.00000 -0.20341 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.76065 0.00000 0.00000
53 10D+1 -0.25353 0.00000 0.00000 0.00000 0.39403
54 10D-1 0.00000 -0.25353 0.00000 0.39403 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 -0.59400 0.00000 0.00000
58 11D+1 0.30005 0.00000 0.00000 0.00000 -0.67353
59 11D-1 0.00000 0.30005 0.00000 -0.67353 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 -0.38018 0.00000 0.00000
63 12F+1 0.18617 0.00000 0.00000 0.00000 -0.74708
64 12F-1 0.00000 0.18617 0.00000 -0.74708 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
(SGU)--V (SGG)--V (SGU)--V
Eigenvalues -- 4.03420 4.55413 5.20007
1 1 Cl 1S -0.02521 -0.01450 0.02606
2 2S -0.64915 -1.89765 2.02194
3 3S -1.39386 -2.54350 2.87578
4 4S 0.34855 2.65447 -2.79908
5 5S 3.55335 0.99042 -1.75811
6 6PX 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000
8 6PZ -0.37858 -0.01273 -0.10375
9 7PX 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000
11 7PZ -2.41236 0.09749 -0.66206
12 8PX 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000
14 8PZ 1.45590 0.04031 0.40637
15 9PX 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000
17 9PZ -1.24783 -0.11123 0.64510
18 10D 0 -0.40417 -0.15451 0.02174
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 1.79896 0.21834 0.13298
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 -0.81448 -0.12619 -0.24084
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 Cl 1S 0.02521 -0.01450 -0.02606
36 2S 0.64915 -1.89765 -2.02194
37 3S 1.39386 -2.54350 -2.87578
38 4S -0.34855 2.65447 2.79908
39 5S -3.55335 0.99042 1.75811
40 6PX 0.00000 0.00000 0.00000
41 6PY 0.00000 0.00000 0.00000
42 6PZ -0.37858 0.01273 -0.10375
43 7PX 0.00000 0.00000 0.00000
44 7PY 0.00000 0.00000 0.00000
45 7PZ -2.41236 -0.09749 -0.66206
46 8PX 0.00000 0.00000 0.00000
47 8PY 0.00000 0.00000 0.00000
48 8PZ 1.45590 -0.04031 0.40637
49 9PX 0.00000 0.00000 0.00000
50 9PY 0.00000 0.00000 0.00000
51 9PZ -1.24783 0.11123 0.64510
52 10D 0 0.40417 -0.15451 -0.02174
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 -1.79896 0.21834 -0.13298
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 -0.81448 0.12619 -0.24084
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 Cl 1S 1.08530
2 2S -0.29976 1.05597
3 3S 0.05446 -0.19976 0.38320
4 4S -0.01639 0.05422 0.04500 0.01202
5 5S 0.03317 -0.12360 0.24608 0.03107 0.16620
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 -0.00279 0.01311 -0.01761 -0.00718 -0.02499
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 0.00489 -0.02304 0.03583 0.01155 0.05777
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 0.00316 -0.01329 0.01928 0.00503 0.02680
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 0.00273 -0.01185 0.01901 0.00499 0.02540
18 10D 0 -0.00038 0.00181 -0.00084 -0.00069 -0.00373
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 -0.00002 0.00083 -0.00188 -0.00131 -0.00608
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 -0.00020 0.00052 -0.00131 0.00016 0.00065
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 Cl 1S -0.00026 0.00113 -0.00211 -0.00059 -0.00356
36 2S 0.00113 -0.00470 0.00946 0.00224 0.01317
37 3S -0.00211 0.00946 -0.01605 -0.00536 -0.02653
38 4S -0.00059 0.00224 -0.00536 -0.00079 -0.00381
39 5S -0.00356 0.01317 -0.02653 -0.00381 -0.02001
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 -0.00133 0.00285 -0.01105 0.00122 0.00973
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 0.00193 -0.00271 0.01869 -0.00442 -0.02057
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 0.00098 -0.00171 0.00766 -0.00186 -0.00813
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 -0.00116 0.00603 -0.00717 -0.00346 -0.01732
52 10D 0 0.00085 -0.00272 0.00646 0.00017 0.00126
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 0.00082 -0.00249 0.00762 0.00003 0.00040
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 0.00037 -0.00121 0.00331 0.00012 0.00072
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 1.01678
7 6PY 0.00000 1.01678
8 6PZ 0.00000 0.00000 0.97792
9 7PX -0.15325 0.00000 0.00000 0.32072
10 7PY 0.00000 -0.15325 0.00000 0.00000 0.32072
11 7PZ 0.00000 0.00000 -0.08092 0.00000 0.00000
12 8PX -0.01354 0.00000 0.00000 0.14829 0.00000
13 8PY 0.00000 -0.01354 0.00000 0.00000 0.14829
14 8PZ 0.00000 0.00000 0.02938 0.00000 0.00000
15 9PX -0.08964 0.00000 0.00000 0.19688 0.00000
16 9PY 0.00000 -0.08964 0.00000 0.00000 0.19688
17 9PZ 0.00000 0.00000 -0.02786 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00529 0.00000 0.00000
19 10D+1 -0.00011 0.00000 0.00000 -0.00130 0.00000
20 10D-1 0.00000 -0.00011 0.00000 0.00000 -0.00130
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 0.01136 0.00000 0.00000
24 11D+1 0.00262 0.00000 0.00000 -0.00492 0.00000
25 11D-1 0.00000 0.00262 0.00000 0.00000 -0.00492
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 -0.00299 0.00000 0.00000
29 12F+1 -0.00215 0.00000 0.00000 0.00498 0.00000
30 12F-1 0.00000 -0.00215 0.00000 0.00000 0.00498
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 Cl 1S 0.00000 0.00000 0.00133 0.00000 0.00000
36 2S 0.00000 0.00000 -0.00285 0.00000 0.00000
37 3S 0.00000 0.00000 0.01105 0.00000 0.00000
38 4S 0.00000 0.00000 -0.00122 0.00000 0.00000
39 5S 0.00000 0.00000 -0.00973 0.00000 0.00000
40 6PX -0.00529 0.00000 0.00000 0.01131 0.00000
41 6PY 0.00000 -0.00529 0.00000 0.00000 0.01131
42 6PZ 0.00000 0.00000 -0.03152 0.00000 0.00000
43 7PX 0.01131 0.00000 0.00000 -0.02341 0.00000
44 7PY 0.00000 0.01131 0.00000 0.00000 -0.02341
45 7PZ 0.00000 0.00000 0.06756 0.00000 0.00000
46 8PX 0.00648 0.00000 0.00000 -0.01383 0.00000
47 8PY 0.00000 0.00648 0.00000 0.00000 -0.01383
48 8PZ 0.00000 0.00000 0.02891 0.00000 0.00000
49 9PX 0.01842 0.00000 0.00000 -0.03976 0.00000
50 9PY 0.00000 0.01842 0.00000 0.00000 -0.03976
51 9PZ 0.00000 0.00000 0.02701 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00585 0.00000 0.00000
53 10D+1 -0.00404 0.00000 0.00000 0.00872 0.00000
54 10D-1 0.00000 -0.00404 0.00000 0.00000 0.00872
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 0.00757 0.00000 0.00000
58 11D+1 -0.00686 0.00000 0.00000 0.01513 0.00000
59 11D-1 0.00000 -0.00686 0.00000 0.00000 0.01513
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 0.00226 0.00000 0.00000
63 12F+1 -0.00189 0.00000 0.00000 0.00435 0.00000
64 12F-1 0.00000 -0.00189 0.00000 0.00000 0.00435
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 0.16017
12 8PX 0.00000 0.07208
13 8PY 0.00000 0.00000 0.07208
14 8PZ 0.06568 0.00000 0.00000 0.03117
15 9PX 0.00000 0.09154 0.00000 0.00000 0.12290
16 9PY 0.00000 0.00000 0.09154 0.00000 0.00000
17 9PZ 0.06340 0.00000 0.00000 0.02634 0.00000
18 10D 0 -0.01374 0.00000 0.00000 -0.00572 0.00000
19 10D+1 0.00000 -0.00056 0.00000 0.00000 -0.00010
20 10D-1 0.00000 0.00000 -0.00056 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 -0.02141 0.00000 0.00000 -0.00870 0.00000
24 11D+1 0.00000 -0.00211 0.00000 0.00000 -0.00179
25 11D-1 0.00000 0.00000 -0.00211 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 0.00620 0.00000 0.00000 0.00252 0.00000
29 12F+1 0.00000 0.00227 0.00000 0.00000 0.00268
30 12F-1 0.00000 0.00000 0.00227 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 Cl 1S -0.00193 0.00000 0.00000 -0.00098 0.00000
36 2S 0.00271 0.00000 0.00000 0.00171 0.00000
37 3S -0.01869 0.00000 0.00000 -0.00766 0.00000
38 4S 0.00442 0.00000 0.00000 0.00186 0.00000
39 5S 0.02057 0.00000 0.00000 0.00813 0.00000
40 6PX 0.00000 0.00648 0.00000 0.00000 0.01842
41 6PY 0.00000 0.00000 0.00648 0.00000 0.00000
42 6PZ 0.06756 0.00000 0.00000 0.02891 0.00000
43 7PX 0.00000 -0.01383 0.00000 0.00000 -0.03976
44 7PY 0.00000 0.00000 -0.01383 0.00000 0.00000
45 7PZ -0.15263 0.00000 0.00000 -0.06261 0.00000
46 8PX 0.00000 -0.00780 0.00000 0.00000 -0.02025
47 8PY 0.00000 0.00000 -0.00780 0.00000 0.00000
48 8PZ -0.06261 0.00000 0.00000 -0.02551 0.00000
49 9PX 0.00000 -0.02025 0.00000 0.00000 -0.03986
50 9PY 0.00000 0.00000 -0.02025 0.00000 0.00000
51 9PZ -0.06178 0.00000 0.00000 -0.02554 0.00000
52 10D 0 -0.01276 0.00000 0.00000 -0.00516 0.00000
53 10D+1 0.00000 0.00402 0.00000 0.00000 0.00520
54 10D-1 0.00000 0.00000 0.00402 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 -0.02007 0.00000 0.00000 -0.00826 0.00000
58 11D+1 0.00000 0.00696 0.00000 0.00000 0.00881
59 11D-1 0.00000 0.00000 0.00696 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 -0.00592 0.00000 0.00000 -0.00242 0.00000
63 12F+1 0.00000 0.00197 0.00000 0.00000 0.00225
64 12F-1 0.00000 0.00000 0.00197 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 0.12290
17 9PZ 0.00000 0.02574
18 10D 0 0.00000 -0.00523 0.00126
19 10D+1 0.00000 0.00000 0.00000 0.00025
20 10D-1 -0.00010 0.00000 0.00000 0.00000 0.00025
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 -0.00823 0.00192 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00045 0.00000
25 11D-1 -0.00179 0.00000 0.00000 0.00000 0.00045
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 0.00232 -0.00058 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 -0.00015 0.00000
30 12F-1 0.00268 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 Cl 1S 0.00000 0.00116 0.00085 0.00000 0.00000
36 2S 0.00000 -0.00603 -0.00272 0.00000 0.00000
37 3S 0.00000 0.00717 0.00646 0.00000 0.00000
38 4S 0.00000 0.00346 0.00017 0.00000 0.00000
39 5S 0.00000 0.01732 0.00126 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 0.00404 0.00000
41 6PY 0.01842 0.00000 0.00000 0.00000 0.00404
42 6PZ 0.00000 0.02701 -0.00585 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 -0.00872 0.00000
44 7PY -0.03976 0.00000 0.00000 0.00000 -0.00872
45 7PZ 0.00000 -0.06178 0.01276 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 -0.00402 0.00000
47 8PY -0.02025 0.00000 0.00000 0.00000 -0.00402
48 8PZ 0.00000 -0.02554 0.00516 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 -0.00520 0.00000
50 9PY -0.03986 0.00000 0.00000 0.00000 -0.00520
51 9PZ 0.00000 -0.02539 0.00501 0.00000 0.00000
52 10D 0 0.00000 -0.00501 0.00112 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 -0.00009 0.00000
54 10D-1 0.00520 0.00000 0.00000 0.00000 -0.00009
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 -0.00795 0.00175 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 -0.00023 0.00000
59 11D-1 0.00881 0.00000 0.00000 0.00000 -0.00023
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 -0.00226 0.00055 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 -0.00016 0.00000
64 12F-1 0.00225 0.00000 0.00000 0.00000 -0.00016
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 0.00296
24 11D+1 0.00000 0.00000 0.00000 0.00083
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00083
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 -0.00089 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 -0.00031 0.00000
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 Cl 1S 0.00000 0.00000 0.00082 0.00000 0.00000
36 2S 0.00000 0.00000 -0.00249 0.00000 0.00000
37 3S 0.00000 0.00000 0.00762 0.00000 0.00000
38 4S 0.00000 0.00000 0.00003 0.00000 0.00000
39 5S 0.00000 0.00000 0.00040 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 0.00686 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00686
42 6PZ 0.00000 0.00000 -0.00757 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 -0.01513 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 -0.01513
45 7PZ 0.00000 0.00000 0.02007 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 -0.00696 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 -0.00696
48 8PZ 0.00000 0.00000 0.00826 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 -0.00881 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 -0.00881
51 9PZ 0.00000 0.00000 0.00795 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00175 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 -0.00023 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00023
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 0.00272 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 -0.00052 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00052
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 0.00084 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 -0.00032 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00032
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 0.00028
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 Cl 1S 0.00000 0.00000 -0.00037 0.00000 0.00000
36 2S 0.00000 0.00000 0.00121 0.00000 0.00000
37 3S 0.00000 0.00000 -0.00331 0.00000 0.00000
38 4S 0.00000 0.00000 -0.00012 0.00000 0.00000
39 5S 0.00000 0.00000 -0.00072 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 -0.00189 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 -0.00189
42 6PZ 0.00000 0.00000 0.00226 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 0.00435 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00435
45 7PZ 0.00000 0.00000 -0.00592 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00197 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00197
48 8PZ 0.00000 0.00000 -0.00242 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00225 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00225
51 9PZ 0.00000 0.00000 -0.00226 0.00000 0.00000
52 10D 0 0.00000 0.00000 -0.00055 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00016 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00016
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 -0.00084 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00032 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00032
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 -0.00027 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 Cl 1S 0.00000 0.00000 0.00000 0.00000 1.08530
36 2S 0.00000 0.00000 0.00000 0.00000 -0.29976
37 3S 0.00000 0.00000 0.00000 0.00000 0.05446
38 4S 0.00000 0.00000 0.00000 0.00000 -0.01639
39 5S 0.00000 0.00000 0.00000 0.00000 0.03317
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 0.00279
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 -0.00489
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 -0.00316
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 -0.00273
52 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00038
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 -0.00002
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 0.00020
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 1.05597
37 3S -0.19976 0.38320
38 4S 0.05422 0.04500 0.01202
39 5S -0.12360 0.24608 0.03107 0.16620
40 6PX 0.00000 0.00000 0.00000 0.00000 1.01678
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ -0.01311 0.01761 0.00718 0.02499 0.00000
43 7PX 0.00000 0.00000 0.00000 0.00000 -0.15325
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.02304 -0.03583 -0.01155 -0.05777 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00000 -0.01354
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.01329 -0.01928 -0.00503 -0.02680 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00000 -0.08964
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.01185 -0.01901 -0.00499 -0.02540 0.00000
52 10D 0 0.00181 -0.00084 -0.00069 -0.00373 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00011
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 0.00083 -0.00188 -0.00131 -0.00608 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00262
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 -0.00052 0.00131 -0.00016 -0.00065 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 -0.00215
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 1.01678
42 6PZ 0.00000 0.97792
43 7PX 0.00000 0.00000 0.32072
44 7PY -0.15325 0.00000 0.00000 0.32072
45 7PZ 0.00000 -0.08092 0.00000 0.00000 0.16017
46 8PX 0.00000 0.00000 0.14829 0.00000 0.00000
47 8PY -0.01354 0.00000 0.00000 0.14829 0.00000
48 8PZ 0.00000 0.02938 0.00000 0.00000 0.06568
49 9PX 0.00000 0.00000 0.19688 0.00000 0.00000
50 9PY -0.08964 0.00000 0.00000 0.19688 0.00000
51 9PZ 0.00000 -0.02786 0.00000 0.00000 0.06340
52 10D 0 0.00000 -0.00529 0.00000 0.00000 0.01374
53 10D+1 0.00000 0.00000 0.00130 0.00000 0.00000
54 10D-1 0.00011 0.00000 0.00000 0.00130 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 -0.01136 0.00000 0.00000 0.02141
58 11D+1 0.00000 0.00000 0.00492 0.00000 0.00000
59 11D-1 -0.00262 0.00000 0.00000 0.00492 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 -0.00299 0.00000 0.00000 0.00620
63 12F+1 0.00000 0.00000 0.00498 0.00000 0.00000
64 12F-1 -0.00215 0.00000 0.00000 0.00498 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 0.07208
47 8PY 0.00000 0.07208
48 8PZ 0.00000 0.00000 0.03117
49 9PX 0.09154 0.00000 0.00000 0.12290
50 9PY 0.00000 0.09154 0.00000 0.00000 0.12290
51 9PZ 0.00000 0.00000 0.02634 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00572 0.00000 0.00000
53 10D+1 0.00056 0.00000 0.00000 0.00010 0.00000
54 10D-1 0.00000 0.00056 0.00000 0.00000 0.00010
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 0.00870 0.00000 0.00000
58 11D+1 0.00211 0.00000 0.00000 0.00179 0.00000
59 11D-1 0.00000 0.00211 0.00000 0.00000 0.00179
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 0.00252 0.00000 0.00000
63 12F+1 0.00227 0.00000 0.00000 0.00268 0.00000
64 12F-1 0.00000 0.00227 0.00000 0.00000 0.00268
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 0.02574
52 10D 0 0.00523 0.00126
53 10D+1 0.00000 0.00000 0.00025
54 10D-1 0.00000 0.00000 0.00000 0.00025
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 0.00823 0.00192 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00045 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00045 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 0.00232 0.00058 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00015 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00015 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 0.00296
58 11D+1 0.00000 0.00000 0.00083
59 11D-1 0.00000 0.00000 0.00000 0.00083
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 0.00089 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00031 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00031 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 0.00028
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 Cl 1S 1.08530
2 2S -0.29976 1.05597
3 3S 0.05446 -0.19976 0.38320
4 4S -0.01639 0.05422 0.04500 0.01202
5 5S 0.03317 -0.12360 0.24608 0.03107 0.16620
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 -0.00279 0.01311 -0.01761 -0.00718 -0.02499
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 0.00489 -0.02304 0.03583 0.01155 0.05777
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 0.00316 -0.01329 0.01928 0.00503 0.02680
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 0.00273 -0.01185 0.01901 0.00499 0.02540
18 10D 0 -0.00038 0.00181 -0.00084 -0.00069 -0.00373
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 -0.00002 0.00083 -0.00188 -0.00131 -0.00608
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 -0.00020 0.00052 -0.00131 0.00016 0.00065
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 Cl 1S -0.00026 0.00113 -0.00211 -0.00059 -0.00356
36 2S 0.00113 -0.00470 0.00946 0.00224 0.01317
37 3S -0.00211 0.00946 -0.01605 -0.00536 -0.02653
38 4S -0.00059 0.00224 -0.00536 -0.00079 -0.00381
39 5S -0.00356 0.01317 -0.02653 -0.00381 -0.02001
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 -0.00133 0.00285 -0.01105 0.00122 0.00973
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 0.00193 -0.00271 0.01869 -0.00442 -0.02057
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 0.00098 -0.00171 0.00766 -0.00186 -0.00813
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 -0.00116 0.00603 -0.00717 -0.00346 -0.01732
52 10D 0 0.00085 -0.00272 0.00646 0.00017 0.00126
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 0.00082 -0.00249 0.00762 0.00003 0.00040
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 0.00037 -0.00121 0.00331 0.00012 0.00072
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 1.01678
7 6PY 0.00000 1.01678
8 6PZ 0.00000 0.00000 0.97792
9 7PX -0.15325 0.00000 0.00000 0.32072
10 7PY 0.00000 -0.15325 0.00000 0.00000 0.32072
11 7PZ 0.00000 0.00000 -0.08092 0.00000 0.00000
12 8PX -0.01354 0.00000 0.00000 0.14829 0.00000
13 8PY 0.00000 -0.01354 0.00000 0.00000 0.14829
14 8PZ 0.00000 0.00000 0.02938 0.00000 0.00000
15 9PX -0.08964 0.00000 0.00000 0.19688 0.00000
16 9PY 0.00000 -0.08964 0.00000 0.00000 0.19688
17 9PZ 0.00000 0.00000 -0.02786 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00529 0.00000 0.00000
19 10D+1 -0.00011 0.00000 0.00000 -0.00130 0.00000
20 10D-1 0.00000 -0.00011 0.00000 0.00000 -0.00130
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 0.01136 0.00000 0.00000
24 11D+1 0.00262 0.00000 0.00000 -0.00492 0.00000
25 11D-1 0.00000 0.00262 0.00000 0.00000 -0.00492
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 -0.00299 0.00000 0.00000
29 12F+1 -0.00215 0.00000 0.00000 0.00498 0.00000
30 12F-1 0.00000 -0.00215 0.00000 0.00000 0.00498
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 Cl 1S 0.00000 0.00000 0.00133 0.00000 0.00000
36 2S 0.00000 0.00000 -0.00285 0.00000 0.00000
37 3S 0.00000 0.00000 0.01105 0.00000 0.00000
38 4S 0.00000 0.00000 -0.00122 0.00000 0.00000
39 5S 0.00000 0.00000 -0.00973 0.00000 0.00000
40 6PX -0.00529 0.00000 0.00000 0.01131 0.00000
41 6PY 0.00000 -0.00529 0.00000 0.00000 0.01131
42 6PZ 0.00000 0.00000 -0.03152 0.00000 0.00000
43 7PX 0.01131 0.00000 0.00000 -0.02341 0.00000
44 7PY 0.00000 0.01131 0.00000 0.00000 -0.02341
45 7PZ 0.00000 0.00000 0.06756 0.00000 0.00000
46 8PX 0.00648 0.00000 0.00000 -0.01383 0.00000
47 8PY 0.00000 0.00648 0.00000 0.00000 -0.01383
48 8PZ 0.00000 0.00000 0.02891 0.00000 0.00000
49 9PX 0.01842 0.00000 0.00000 -0.03976 0.00000
50 9PY 0.00000 0.01842 0.00000 0.00000 -0.03976
51 9PZ 0.00000 0.00000 0.02701 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00585 0.00000 0.00000
53 10D+1 -0.00404 0.00000 0.00000 0.00872 0.00000
54 10D-1 0.00000 -0.00404 0.00000 0.00000 0.00872
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 0.00757 0.00000 0.00000
58 11D+1 -0.00686 0.00000 0.00000 0.01513 0.00000
59 11D-1 0.00000 -0.00686 0.00000 0.00000 0.01513
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 0.00226 0.00000 0.00000
63 12F+1 -0.00189 0.00000 0.00000 0.00435 0.00000
64 12F-1 0.00000 -0.00189 0.00000 0.00000 0.00435
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 0.16017
12 8PX 0.00000 0.07208
13 8PY 0.00000 0.00000 0.07208
14 8PZ 0.06568 0.00000 0.00000 0.03117
15 9PX 0.00000 0.09154 0.00000 0.00000 0.12290
16 9PY 0.00000 0.00000 0.09154 0.00000 0.00000
17 9PZ 0.06340 0.00000 0.00000 0.02634 0.00000
18 10D 0 -0.01374 0.00000 0.00000 -0.00572 0.00000
19 10D+1 0.00000 -0.00056 0.00000 0.00000 -0.00010
20 10D-1 0.00000 0.00000 -0.00056 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 -0.02141 0.00000 0.00000 -0.00870 0.00000
24 11D+1 0.00000 -0.00211 0.00000 0.00000 -0.00179
25 11D-1 0.00000 0.00000 -0.00211 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 0.00620 0.00000 0.00000 0.00252 0.00000
29 12F+1 0.00000 0.00227 0.00000 0.00000 0.00268
30 12F-1 0.00000 0.00000 0.00227 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 Cl 1S -0.00193 0.00000 0.00000 -0.00098 0.00000
36 2S 0.00271 0.00000 0.00000 0.00171 0.00000
37 3S -0.01869 0.00000 0.00000 -0.00766 0.00000
38 4S 0.00442 0.00000 0.00000 0.00186 0.00000
39 5S 0.02057 0.00000 0.00000 0.00813 0.00000
40 6PX 0.00000 0.00648 0.00000 0.00000 0.01842
41 6PY 0.00000 0.00000 0.00648 0.00000 0.00000
42 6PZ 0.06756 0.00000 0.00000 0.02891 0.00000
43 7PX 0.00000 -0.01383 0.00000 0.00000 -0.03976
44 7PY 0.00000 0.00000 -0.01383 0.00000 0.00000
45 7PZ -0.15263 0.00000 0.00000 -0.06261 0.00000
46 8PX 0.00000 -0.00780 0.00000 0.00000 -0.02025
47 8PY 0.00000 0.00000 -0.00780 0.00000 0.00000
48 8PZ -0.06261 0.00000 0.00000 -0.02551 0.00000
49 9PX 0.00000 -0.02025 0.00000 0.00000 -0.03986
50 9PY 0.00000 0.00000 -0.02025 0.00000 0.00000
51 9PZ -0.06178 0.00000 0.00000 -0.02554 0.00000
52 10D 0 -0.01276 0.00000 0.00000 -0.00516 0.00000
53 10D+1 0.00000 0.00402 0.00000 0.00000 0.00520
54 10D-1 0.00000 0.00000 0.00402 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 -0.02007 0.00000 0.00000 -0.00826 0.00000
58 11D+1 0.00000 0.00696 0.00000 0.00000 0.00881
59 11D-1 0.00000 0.00000 0.00696 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 -0.00592 0.00000 0.00000 -0.00242 0.00000
63 12F+1 0.00000 0.00197 0.00000 0.00000 0.00225
64 12F-1 0.00000 0.00000 0.00197 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 0.12290
17 9PZ 0.00000 0.02574
18 10D 0 0.00000 -0.00523 0.00126
19 10D+1 0.00000 0.00000 0.00000 0.00025
20 10D-1 -0.00010 0.00000 0.00000 0.00000 0.00025
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 -0.00823 0.00192 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00045 0.00000
25 11D-1 -0.00179 0.00000 0.00000 0.00000 0.00045
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 0.00232 -0.00058 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 -0.00015 0.00000
30 12F-1 0.00268 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 Cl 1S 0.00000 0.00116 0.00085 0.00000 0.00000
36 2S 0.00000 -0.00603 -0.00272 0.00000 0.00000
37 3S 0.00000 0.00717 0.00646 0.00000 0.00000
38 4S 0.00000 0.00346 0.00017 0.00000 0.00000
39 5S 0.00000 0.01732 0.00126 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 0.00404 0.00000
41 6PY 0.01842 0.00000 0.00000 0.00000 0.00404
42 6PZ 0.00000 0.02701 -0.00585 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 -0.00872 0.00000
44 7PY -0.03976 0.00000 0.00000 0.00000 -0.00872
45 7PZ 0.00000 -0.06178 0.01276 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 -0.00402 0.00000
47 8PY -0.02025 0.00000 0.00000 0.00000 -0.00402
48 8PZ 0.00000 -0.02554 0.00516 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 -0.00520 0.00000
50 9PY -0.03986 0.00000 0.00000 0.00000 -0.00520
51 9PZ 0.00000 -0.02539 0.00501 0.00000 0.00000
52 10D 0 0.00000 -0.00501 0.00112 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 -0.00009 0.00000
54 10D-1 0.00520 0.00000 0.00000 0.00000 -0.00009
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 -0.00795 0.00175 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 -0.00023 0.00000
59 11D-1 0.00881 0.00000 0.00000 0.00000 -0.00023
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 -0.00226 0.00055 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 -0.00016 0.00000
64 12F-1 0.00225 0.00000 0.00000 0.00000 -0.00016
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 0.00296
24 11D+1 0.00000 0.00000 0.00000 0.00083
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00083
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 -0.00089 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 -0.00031 0.00000
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 Cl 1S 0.00000 0.00000 0.00082 0.00000 0.00000
36 2S 0.00000 0.00000 -0.00249 0.00000 0.00000
37 3S 0.00000 0.00000 0.00762 0.00000 0.00000
38 4S 0.00000 0.00000 0.00003 0.00000 0.00000
39 5S 0.00000 0.00000 0.00040 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 0.00686 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00686
42 6PZ 0.00000 0.00000 -0.00757 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 -0.01513 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 -0.01513
45 7PZ 0.00000 0.00000 0.02007 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 -0.00696 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 -0.00696
48 8PZ 0.00000 0.00000 0.00826 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 -0.00881 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 -0.00881
51 9PZ 0.00000 0.00000 0.00795 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00175 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 -0.00023 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 -0.00023
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 0.00272 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 -0.00052 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 -0.00052
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 0.00084 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 -0.00032 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00032
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 0.00028
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 Cl 1S 0.00000 0.00000 -0.00037 0.00000 0.00000
36 2S 0.00000 0.00000 0.00121 0.00000 0.00000
37 3S 0.00000 0.00000 -0.00331 0.00000 0.00000
38 4S 0.00000 0.00000 -0.00012 0.00000 0.00000
39 5S 0.00000 0.00000 -0.00072 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 -0.00189 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 -0.00189
42 6PZ 0.00000 0.00000 0.00226 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 0.00435 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00435
45 7PZ 0.00000 0.00000 -0.00592 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00197 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00197
48 8PZ 0.00000 0.00000 -0.00242 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00225 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00225
51 9PZ 0.00000 0.00000 -0.00226 0.00000 0.00000
52 10D 0 0.00000 0.00000 -0.00055 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00016 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00016
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 -0.00084 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00032 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00032
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 -0.00027 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 Cl 1S 0.00000 0.00000 0.00000 0.00000 1.08530
36 2S 0.00000 0.00000 0.00000 0.00000 -0.29976
37 3S 0.00000 0.00000 0.00000 0.00000 0.05446
38 4S 0.00000 0.00000 0.00000 0.00000 -0.01639
39 5S 0.00000 0.00000 0.00000 0.00000 0.03317
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 0.00279
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 -0.00489
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 -0.00316
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 -0.00273
52 10D 0 0.00000 0.00000 0.00000 0.00000 -0.00038
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 -0.00002
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 0.00020
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 1.05597
37 3S -0.19976 0.38320
38 4S 0.05422 0.04500 0.01202
39 5S -0.12360 0.24608 0.03107 0.16620
40 6PX 0.00000 0.00000 0.00000 0.00000 1.01678
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ -0.01311 0.01761 0.00718 0.02499 0.00000
43 7PX 0.00000 0.00000 0.00000 0.00000 -0.15325
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
45 7PZ 0.02304 -0.03583 -0.01155 -0.05777 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00000 -0.01354
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
48 8PZ 0.01329 -0.01928 -0.00503 -0.02680 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00000 -0.08964
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
51 9PZ 0.01185 -0.01901 -0.00499 -0.02540 0.00000
52 10D 0 0.00181 -0.00084 -0.00069 -0.00373 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00011
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 0.00083 -0.00188 -0.00131 -0.00608 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00000 -0.00262
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 -0.00052 0.00131 -0.00016 -0.00065 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00000 -0.00215
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 1.01678
42 6PZ 0.00000 0.97792
43 7PX 0.00000 0.00000 0.32072
44 7PY -0.15325 0.00000 0.00000 0.32072
45 7PZ 0.00000 -0.08092 0.00000 0.00000 0.16017
46 8PX 0.00000 0.00000 0.14829 0.00000 0.00000
47 8PY -0.01354 0.00000 0.00000 0.14829 0.00000
48 8PZ 0.00000 0.02938 0.00000 0.00000 0.06568
49 9PX 0.00000 0.00000 0.19688 0.00000 0.00000
50 9PY -0.08964 0.00000 0.00000 0.19688 0.00000
51 9PZ 0.00000 -0.02786 0.00000 0.00000 0.06340
52 10D 0 0.00000 -0.00529 0.00000 0.00000 0.01374
53 10D+1 0.00000 0.00000 0.00130 0.00000 0.00000
54 10D-1 0.00011 0.00000 0.00000 0.00130 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 -0.01136 0.00000 0.00000 0.02141
58 11D+1 0.00000 0.00000 0.00492 0.00000 0.00000
59 11D-1 -0.00262 0.00000 0.00000 0.00492 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 -0.00299 0.00000 0.00000 0.00620
63 12F+1 0.00000 0.00000 0.00498 0.00000 0.00000
64 12F-1 -0.00215 0.00000 0.00000 0.00498 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 0.07208
47 8PY 0.00000 0.07208
48 8PZ 0.00000 0.00000 0.03117
49 9PX 0.09154 0.00000 0.00000 0.12290
50 9PY 0.00000 0.09154 0.00000 0.00000 0.12290
51 9PZ 0.00000 0.00000 0.02634 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00572 0.00000 0.00000
53 10D+1 0.00056 0.00000 0.00000 0.00010 0.00000
54 10D-1 0.00000 0.00056 0.00000 0.00000 0.00010
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 0.00870 0.00000 0.00000
58 11D+1 0.00211 0.00000 0.00000 0.00179 0.00000
59 11D-1 0.00000 0.00211 0.00000 0.00000 0.00179
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 0.00252 0.00000 0.00000
63 12F+1 0.00227 0.00000 0.00000 0.00268 0.00000
64 12F-1 0.00000 0.00227 0.00000 0.00000 0.00268
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 0.02574
52 10D 0 0.00523 0.00126
53 10D+1 0.00000 0.00000 0.00025
54 10D-1 0.00000 0.00000 0.00000 0.00025
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 0.00823 0.00192 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00045 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00045 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 0.00232 0.00058 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00015 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00015 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 0.00296
58 11D+1 0.00000 0.00000 0.00083
59 11D-1 0.00000 0.00000 0.00000 0.00083
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 0.00089 0.00000 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00031 0.00000 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00031 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 0.00028
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 Cl 1S 2.17059
2 2S -0.16397 2.11195
3 3S -0.00444 -0.06053 0.76640
4 4S -0.00476 0.08049 0.06219 0.02405
5 5S 0.00260 -0.06535 0.42086 0.03635 0.33240
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 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00003
36 2S 0.00000 0.00000 0.00004 0.00000 0.00074
37 3S 0.00000 0.00004 -0.00183 -0.00014 -0.00867
38 4S 0.00000 0.00000 -0.00014 0.00000 -0.00059
39 5S -0.00003 0.00074 -0.00867 -0.00059 -0.01230
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 -0.00005 0.00000 0.00023
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 -0.00007 0.00550 -0.00047 -0.00970
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 0.00044 -0.00001 -0.00128
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 -0.00003 0.00118 -0.00574 -0.00164 -0.01835
52 10D 0 0.00000 0.00000 0.00046 0.00000 0.00012
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 -0.00022 0.00357 0.00001 0.00017
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 -0.00001 0.00054 0.00001 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
6 6PX 2.03357
7 6PY 0.00000 2.03357
8 6PZ 0.00000 0.00000 1.95583
9 7PX -0.04756 0.00000 0.00000 0.64144
10 7PY 0.00000 -0.04756 0.00000 0.00000 0.64144
11 7PZ 0.00000 0.00000 -0.02511 0.00000 0.00000
12 8PX -0.01234 0.00000 0.00000 0.21924 0.00000
13 8PY 0.00000 -0.01234 0.00000 0.00000 0.21924
14 8PZ 0.00000 0.00000 0.02679 0.00000 0.00000
15 9PX -0.01016 0.00000 0.00000 0.27907 0.00000
16 9PY 0.00000 -0.01016 0.00000 0.00000 0.27907
17 9PZ 0.00000 0.00000 -0.00316 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 Cl 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 -0.00005 0.00000 0.00000
38 4S 0.00000 0.00000 0.00000 0.00000 0.00000
39 5S 0.00000 0.00000 0.00023 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 0.00003 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00003
42 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
43 7PX 0.00003 0.00000 0.00000 -0.00294 0.00000
44 7PY 0.00000 0.00003 0.00000 0.00000 -0.00294
45 7PZ 0.00000 0.00000 -0.00149 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 -0.00037 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 -0.00037
48 8PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
49 9PX 0.00034 0.00000 0.00000 -0.01378 0.00000
50 9PY 0.00000 0.00034 0.00000 0.00000 -0.01378
51 9PZ 0.00000 0.00000 -0.00131 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 0.00046 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00046
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 -0.00044 0.00000 0.00000
58 11D+1 -0.00010 0.00000 0.00000 0.00513 0.00000
59 11D-1 0.00000 -0.00010 0.00000 0.00000 0.00513
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 -0.00003 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00068 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00068
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 0.32035
12 8PX 0.00000 0.14415
13 8PY 0.00000 0.00000 0.14415
14 8PZ 0.09711 0.00000 0.00000 0.06235
15 9PX 0.00000 0.05837 0.00000 0.00000 0.24581
16 9PY 0.00000 0.00000 0.05837 0.00000 0.00000
17 9PZ 0.08986 0.00000 0.00000 0.01679 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 Cl 1S 0.00001 0.00000 0.00000 0.00000 0.00000
36 2S -0.00007 0.00000 0.00000 0.00000 0.00000
37 3S 0.00550 0.00000 0.00000 0.00044 0.00000
38 4S -0.00047 0.00000 0.00000 -0.00001 0.00000
39 5S -0.00970 0.00000 0.00000 -0.00128 0.00000
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00034
41 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
42 6PZ -0.00149 0.00000 0.00000 -0.00001 0.00000
43 7PX 0.00000 -0.00037 0.00000 0.00000 -0.01378
44 7PY 0.00000 0.00000 -0.00037 0.00000 0.00000
45 7PZ 0.08717 0.00000 0.00000 0.01172 0.00000
46 8PX 0.00000 -0.00001 0.00000 0.00000 -0.00242
47 8PY 0.00000 0.00000 -0.00001 0.00000 0.00000
48 8PZ 0.01172 0.00000 0.00000 0.00042 0.00000
49 9PX 0.00000 -0.00242 0.00000 0.00000 -0.03100
50 9PY 0.00000 0.00000 -0.00242 0.00000 0.00000
51 9PZ 0.03891 0.00000 0.00000 0.00717 0.00000
52 10D 0 0.00239 0.00000 0.00000 0.00016 0.00000
53 10D+1 0.00000 0.00002 0.00000 0.00000 0.00052
54 10D-1 0.00000 0.00000 0.00002 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 0.01280 0.00000 0.00000 0.00292 0.00000
58 11D+1 0.00000 0.00078 0.00000 0.00000 0.00413
59 11D-1 0.00000 0.00000 0.00078 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 0.00158 0.00000 0.00000 0.00037 0.00000
63 12F+1 0.00000 0.00008 0.00000 0.00000 0.00026
64 12F-1 0.00000 0.00000 0.00008 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 0.24581
17 9PZ 0.00000 0.05148
18 10D 0 0.00000 0.00000 0.00252
19 10D+1 0.00000 0.00000 0.00000 0.00050
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00050
21 10D+2 0.00000 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00229 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00053 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00053
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 Cl 1S 0.00000 -0.00003 0.00000 0.00000 0.00000
36 2S 0.00000 0.00118 0.00000 0.00000 0.00000
37 3S 0.00000 -0.00574 0.00046 0.00000 0.00000
38 4S 0.00000 -0.00164 0.00000 0.00000 0.00000
39 5S 0.00000 -0.01835 0.00012 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
41 6PY 0.00034 0.00000 0.00000 0.00000 0.00000
42 6PZ 0.00000 -0.00131 0.00000 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 0.00046 0.00000
44 7PY -0.01378 0.00000 0.00000 0.00000 0.00046
45 7PZ 0.00000 0.03891 0.00239 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00002 0.00000
47 8PY -0.00242 0.00000 0.00000 0.00000 0.00002
48 8PZ 0.00000 0.00717 0.00016 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00052 0.00000
50 9PY -0.03100 0.00000 0.00000 0.00000 0.00052
51 9PZ 0.00000 0.01756 0.00039 0.00000 0.00000
52 10D 0 0.00000 0.00039 0.00007 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
54 10D-1 0.00052 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 0.00159 0.00048 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00004 0.00000
59 11D-1 0.00413 0.00000 0.00000 0.00000 0.00004
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 0.00002 0.00011 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00002 0.00000
64 12F-1 0.00026 0.00000 0.00000 0.00000 0.00002
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 0.00592
24 11D+1 0.00000 0.00000 0.00000 0.00166
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00166
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 Cl 1S 0.00000 0.00000 0.00001 0.00000 0.00000
36 2S 0.00000 0.00000 -0.00022 0.00000 0.00000
37 3S 0.00000 0.00000 0.00357 0.00000 0.00000
38 4S 0.00000 0.00000 0.00001 0.00000 0.00000
39 5S 0.00000 0.00000 0.00017 0.00000 0.00000
40 6PX 0.00000 0.00000 0.00000 -0.00010 0.00000
41 6PY 0.00000 0.00000 0.00000 0.00000 -0.00010
42 6PZ 0.00000 0.00000 -0.00044 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 0.00513 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00513
45 7PZ 0.00000 0.00000 0.01280 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00078 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00078
48 8PZ 0.00000 0.00000 0.00292 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00413 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00413
51 9PZ 0.00000 0.00000 0.00159 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00048 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00004 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00004
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 0.00119 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00034 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00034
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 0.00020 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00011 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00011
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 0.00056
29 12F+1 0.00000 0.00000 0.00000 0.00029
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00029
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 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
36 2S 0.00000 0.00000 -0.00001 0.00000 0.00000
37 3S 0.00000 0.00000 0.00054 0.00000 0.00000
38 4S 0.00000 0.00000 0.00001 0.00000 0.00000
39 5S 0.00000 0.00000 0.00006 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 -0.00003 0.00000 0.00000
43 7PX 0.00000 0.00000 0.00000 0.00068 0.00000
44 7PY 0.00000 0.00000 0.00000 0.00000 0.00068
45 7PZ 0.00000 0.00000 0.00158 0.00000 0.00000
46 8PX 0.00000 0.00000 0.00000 0.00008 0.00000
47 8PY 0.00000 0.00000 0.00000 0.00000 0.00008
48 8PZ 0.00000 0.00000 0.00037 0.00000 0.00000
49 9PX 0.00000 0.00000 0.00000 0.00026 0.00000
50 9PY 0.00000 0.00000 0.00000 0.00000 0.00026
51 9PZ 0.00000 0.00000 0.00002 0.00000 0.00000
52 10D 0 0.00000 0.00000 0.00011 0.00000 0.00000
53 10D+1 0.00000 0.00000 0.00000 0.00002 0.00000
54 10D-1 0.00000 0.00000 0.00000 0.00000 0.00002
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 0.00020 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00000 0.00011 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00000 0.00011
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 0.00008 0.00000 0.00000
63 12F+1 0.00000 0.00000 0.00000 0.00005 0.00000
64 12F-1 0.00000 0.00000 0.00000 0.00000 0.00005
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 Cl 1S 0.00000 0.00000 0.00000 0.00000 2.17059
36 2S 0.00000 0.00000 0.00000 0.00000 -0.16397
37 3S 0.00000 0.00000 0.00000 0.00000 -0.00444
38 4S 0.00000 0.00000 0.00000 0.00000 -0.00476
39 5S 0.00000 0.00000 0.00000 0.00000 0.00260
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 2.11195
37 3S -0.06053 0.76640
38 4S 0.08049 0.06219 0.02405
39 5S -0.06535 0.42086 0.03635 0.33240
40 6PX 0.00000 0.00000 0.00000 0.00000 2.03357
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 -0.04756
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 -0.01234
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 -0.01016
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 2.03357
42 6PZ 0.00000 1.95583
43 7PX 0.00000 0.00000 0.64144
44 7PY -0.04756 0.00000 0.00000 0.64144
45 7PZ 0.00000 -0.02511 0.00000 0.00000 0.32035
46 8PX 0.00000 0.00000 0.21924 0.00000 0.00000
47 8PY -0.01234 0.00000 0.00000 0.21924 0.00000
48 8PZ 0.00000 0.02679 0.00000 0.00000 0.09711
49 9PX 0.00000 0.00000 0.27907 0.00000 0.00000
50 9PY -0.01016 0.00000 0.00000 0.27907 0.00000
51 9PZ 0.00000 -0.00316 0.00000 0.00000 0.08986
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 0.14415
47 8PY 0.00000 0.14415
48 8PZ 0.00000 0.00000 0.06235
49 9PX 0.05837 0.00000 0.00000 0.24581
50 9PY 0.00000 0.05837 0.00000 0.00000 0.24581
51 9PZ 0.00000 0.00000 0.01679 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 0.05148
52 10D 0 0.00000 0.00252
53 10D+1 0.00000 0.00000 0.00050
54 10D-1 0.00000 0.00000 0.00000 0.00050
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 0.00229 0.00000 0.00000 0.00000
58 11D+1 0.00000 0.00000 0.00053 0.00000 0.00000
59 11D-1 0.00000 0.00000 0.00000 0.00053 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 0.00592
58 11D+1 0.00000 0.00000 0.00166
59 11D-1 0.00000 0.00000 0.00000 0.00166
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 0.00056
63 12F+1 0.00000 0.00000 0.00029
64 12F-1 0.00000 0.00000 0.00000 0.00029
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 Cl 1S 1.99998 0.99999 0.99999 0.00000
2 2S 1.90423 0.95211 0.95211 0.00000
3 3S 1.17860 0.58930 0.58930 0.00000
4 4S 0.19547 0.09774 0.09774 0.00000
5 5S 0.67727 0.33863 0.33863 0.00000
6 6PX 1.96377 0.98189 0.98189 0.00000
7 6PY 1.96377 0.98189 0.98189 0.00000
8 6PZ 1.95126 0.97563 0.97563 0.00000
9 7PX 1.08140 0.54070 0.54070 0.00000
10 7PY 1.08140 0.54070 0.54070 0.00000
11 7PZ 0.63054 0.31527 0.31527 0.00000
12 8PX 0.40749 0.20375 0.20375 0.00000
13 8PY 0.40749 0.20375 0.20375 0.00000
14 8PZ 0.22494 0.11247 0.11247 0.00000
15 9PX 0.53113 0.26556 0.26556 0.00000
16 9PY 0.53113 0.26556 0.26556 0.00000
17 9PZ 0.19472 0.09736 0.09736 0.00000
18 10D 0 0.00899 0.00450 0.00450 0.00000
19 10D+1 0.00209 0.00105 0.00105 0.00000
20 10D-1 0.00209 0.00105 0.00105 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 0.03050 0.01525 0.01525 0.00000
24 11D+1 0.01263 0.00632 0.00632 0.00000
25 11D-1 0.01263 0.00632 0.00632 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 0.00349 0.00175 0.00175 0.00000
29 12F+1 0.00148 0.00074 0.00074 0.00000
30 12F-1 0.00148 0.00074 0.00074 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 Cl 1S 1.99998 0.99999 0.99999 0.00000
36 2S 1.90423 0.95211 0.95211 0.00000
37 3S 1.17860 0.58930 0.58930 0.00000
38 4S 0.19547 0.09774 0.09774 0.00000
39 5S 0.67727 0.33863 0.33863 0.00000
40 6PX 1.96377 0.98189 0.98189 0.00000
41 6PY 1.96377 0.98189 0.98189 0.00000
42 6PZ 1.95126 0.97563 0.97563 0.00000
43 7PX 1.08140 0.54070 0.54070 0.00000
44 7PY 1.08140 0.54070 0.54070 0.00000
45 7PZ 0.63054 0.31527 0.31527 0.00000
46 8PX 0.40749 0.20375 0.20375 0.00000
47 8PY 0.40749 0.20375 0.20375 0.00000
48 8PZ 0.22494 0.11247 0.11247 0.00000
49 9PX 0.53113 0.26556 0.26556 0.00000
50 9PY 0.53113 0.26556 0.26556 0.00000
51 9PZ 0.19472 0.09736 0.09736 0.00000
52 10D 0 0.00899 0.00450 0.00450 0.00000
53 10D+1 0.00209 0.00105 0.00105 0.00000
54 10D-1 0.00209 0.00105 0.00105 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 0.03050 0.01525 0.01525 0.00000
58 11D+1 0.01263 0.00632 0.00632 0.00000
59 11D-1 0.01263 0.00632 0.00632 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 0.00349 0.00175 0.00175 0.00000
63 12F+1 0.00148 0.00074 0.00074 0.00000
64 12F-1 0.00148 0.00074 0.00074 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 Cl 16.903804 0.096196
2 Cl 0.096196 16.903804
Atomic-Atomic Spin Densities.
1 2
1 Cl 0.000000 0.000000
2 Cl 0.000000 0.000000
Mulliken charges and spin densities:
1 2
1 Cl 0.000000 0.000000
2 Cl 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 Cl 0.000000 0.000000
2 Cl 0.000000 0.000000
Electronic spatial extent (au): <R**2>= 177.7313
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= -25.4840 YY= -25.4840 ZZ= -22.0748
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -1.1364 YY= -1.1364 ZZ= 2.2728
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= -28.1587 YYYY= -28.1587 ZZZZ= -151.9767 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -9.3862 XXZZ= -35.0670 YYZZ= -35.0670
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 7.584109110850D+01 E-N=-2.339798540438D+03 KE= 9.189090395025D+02
Symmetry AG KE= 3.693633961662D+02
Symmetry B1G KE= 1.713466456983D-34
Symmetry B2G KE= 4.634991950044D+01
Symmetry B3G KE= 4.634991950044D+01
Symmetry AU KE= 3.793149494953D-34
Symmetry B1U KE= 3.656660041891D+02
Symmetry B2U KE= 4.558990007316D+01
Symmetry B3U KE= 4.558990007316D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (SGG)--O -104.899552 137.135950
2 (SGU)--O -104.899550 137.135845
3 (SGG)--O -10.620530 21.795021
4 (SGU)--O -10.620379 21.796866
5 (SGG)--O -8.087485 20.607015
6 (SGU)--O -8.087268 20.610818
7 (PIU)--O -8.084390 20.667018
8 (PIU)--O -8.084390 20.667018
9 (PIG)--O -8.084383 20.667565
10 (PIG)--O -8.084383 20.667565
11 (SGG)--O -1.210472 2.776539
12 (SGU)--O -1.017450 3.289473
13 (SGG)--O -0.591417 2.367173
14 (PIU)--O -0.565526 2.127932
15 (PIU)--O -0.565526 2.127932
16 (PIG)--O -0.445988 2.507395
17 (PIG)--O -0.445988 2.507395
18 (SGU)--V 0.032650 2.523068
19 (SGG)--V 0.397172 0.944690
20 (SGU)--V 0.425752 1.727979
21 (PIU)--V 0.461419 1.249697
22 (PIU)--V 0.461419 1.249697
23 (PIU)--V 0.500836 1.493655
24 (PIU)--V 0.500836 1.493655
25 (PIG)--V 0.514281 1.404012
26 (PIG)--V 0.514281 1.404012
27 (SGG)--V 0.542110 2.134364
28 (DLTG)--V 0.578333 1.295451
29 (DLTG)--V 0.578333 1.295451
30 (DLTU)--V 0.689311 1.484982
31 (DLTU)--V 0.689311 1.484982
32 (SGU)--V 0.785745 2.653812
33 (SGG)--V 0.844919 2.392022
34 (PIG)--V 0.907440 1.802566
35 (PIG)--V 0.907440 1.802566
36 (SGU)--V 1.298510 2.995734
37 (SGG)--V 2.081032 3.313555
38 (PIU)--V 2.113837 3.364481
39 (PIU)--V 2.113837 3.364481
40 (DLTG)--V 2.138562 3.840533
41 (DLTG)--V 2.138562 3.840533
42 (PIU)--V 2.221581 4.341991
43 (PIU)--V 2.221581 4.341991
44 (DLTU)--V 2.233012 4.075058
45 (DLTU)--V 2.233012 4.075058
46 (DLTG)--V 2.260775 3.365354
47 (DLTG)--V 2.260775 3.365354
48 (PIG)--V 2.264174 4.065358
49 (PIG)--V 2.264174 4.065358
50 (SGU)--V 2.291628 4.465683
51 (PHIU)--V 2.360990 3.155626
52 (PHIU)--V 2.360990 3.155626
53 (PHIG)--V 2.400216 3.198630
54 (PHIG)--V 2.400216 3.198630
55 (PIU)--V 2.519310 8.103619
56 (PIU)--V 2.519310 8.103619
57 (SGU)--V 2.524584 5.777458
58 (SGG)--V 2.529404 8.588258
59 (DLTU)--V 2.542260 3.473331
60 (DLTU)--V 2.542260 3.473331
61 (PIG)--V 2.560026 8.011152
62 (PIG)--V 2.560026 8.011152
63 (SGG)--V 2.766340 5.186579
64 (PIG)--V 3.075945 4.681291
65 (PIG)--V 3.075945 4.681291
66 (SGU)--V 4.034205 8.072195
67 (SGG)--V 4.554131 13.831563
68 (SGU)--V 5.200066 14.647052
Total kinetic energy from orbitals= 9.189090395025D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 Cl(35) 0.00000 0.00000 0.00000 0.00000
2 Cl(35) 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 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
Baa 0.0000 0.000 0.000 0.000 1.0000 0.0000 0.0000
2 Cl(35) Bbb 0.0000 0.000 0.000 0.000 0.0000 1.0000 0.0000
Bcc 0.0000 0.000 0.000 0.000 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 18:06:17 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-2-4\SP\ROCCSD(T)-FC1\CC-pVTZ\Cl2\LOOS\27-Mar-2019\0\\
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\\0,1
\Cl\Cl,1,2.01648224\\Version=ES64L-G09RevD.01\State=1-SGG\HF=-918.9983
347\MP2=-919.4428932\MP3=-919.4729279\PUHF=-918.9983347\PMP2-0=-919.44
28932\MP4SDQ=-919.472347\CCSD=-919.4715458\CCSD(T)=-919.4904896\RMSD=5
.195e-09\PG=D*H [C*(Cl1.Cl1)]\\@
WE THE UNWILLING
LED BY THE UNQUALIFIED
HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE
THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING.
-- ANONYMOUS
Job cpu time: 0 days 0 hours 1 minutes 35.6 seconds.
File lengths (MBytes): RWF= 94 Int= 0 D2E= 0 Chk= 2 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 18:06:17 2019.
Reference in New Issue View Git Blame Copy Permalink