3253 lines
205 KiB
Plaintext
3253 lines
205 KiB
Plaintext
|
Entering Gaussian System, Link 0=g09
|
||
|
Input=ClO.inp
|
||
|
Output=ClO.out
|
||
|
Initial command:
|
||
|
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41552/Gau-191800.inp" -scrdir="/mnt/beegfs/tmpdir/41552/"
|
||
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 191801.
|
||
|
|
||
|
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
|
||
|
Gaussian, Inc. All Rights Reserved.
|
||
|
|
||
|
This is part of the Gaussian(R) 09 program. It is based on
|
||
|
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
|
||
|
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
|
||
|
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
|
||
|
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
|
||
|
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
|
||
|
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
|
||
|
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
|
||
|
University), and the Gaussian 82(TM) system (copyright 1983,
|
||
|
Carnegie Mellon University). Gaussian is a federally registered
|
||
|
trademark of Gaussian, Inc.
|
||
|
|
||
|
This software contains proprietary and confidential information,
|
||
|
including trade secrets, belonging to Gaussian, Inc.
|
||
|
|
||
|
This software is provided under written license and may be
|
||
|
used, copied, transmitted, or stored only in accord with that
|
||
|
written license.
|
||
|
|
||
|
The following legend is applicable only to US Government
|
||
|
contracts under FAR:
|
||
|
|
||
|
RESTRICTED RIGHTS LEGEND
|
||
|
|
||
|
Use, reproduction and disclosure by the US Government is
|
||
|
subject to restrictions as set forth in subparagraphs (a)
|
||
|
and (c) of the Commercial Computer Software - Restricted
|
||
|
Rights clause in FAR 52.227-19.
|
||
|
|
||
|
Gaussian, Inc.
|
||
|
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------
|
||
|
Warning -- This program may not be used in any manner that
|
||
|
competes with the business of Gaussian, Inc. or will provide
|
||
|
assistance to any competitor of Gaussian, Inc. The licensee
|
||
|
of this program is prohibited from giving any competitor of
|
||
|
Gaussian, Inc. access to this program. By using this program,
|
||
|
the user acknowledges that Gaussian, Inc. is engaged in the
|
||
|
business of creating and licensing software in the field of
|
||
|
computational chemistry and represents and warrants to the
|
||
|
licensee that it is not a competitor of Gaussian, Inc. and that
|
||
|
it will not use this program in any manner prohibited above.
|
||
|
---------------------------------------------------------------
|
||
|
|
||
|
|
||
|
Cite this work as:
|
||
|
Gaussian 09, Revision D.01,
|
||
|
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
|
||
|
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
|
||
|
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
|
||
|
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
|
||
|
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
|
||
|
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
|
||
|
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
|
||
|
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
|
||
|
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
|
||
|
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
|
||
|
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
|
||
|
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
|
||
|
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
|
||
|
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
|
||
|
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
|
||
|
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
|
||
|
|
||
|
******************************************
|
||
|
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
|
||
|
27-Mar-2019
|
||
|
******************************************
|
||
|
-------------------------------------
|
||
|
#p ROCCSD(T) cc-pVTZ pop=full gfprint
|
||
|
-------------------------------------
|
||
|
1/38=1/1;
|
||
|
2/12=2,17=6,18=5,40=1/2;
|
||
|
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
||
|
4//1;
|
||
|
5/5=2,38=5/2;
|
||
|
8/5=-1,6=4,9=120000,10=1/1,4;
|
||
|
9/5=7,14=2/13;
|
||
|
6/7=3/1;
|
||
|
99/5=1,9=1/99;
|
||
|
Leave Link 1 at Wed Mar 27 00:23:35 2019, MaxMem= 0 cpu: 0.0
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
|
||
|
--
|
||
|
G2
|
||
|
--
|
||
|
Symbolic Z-matrix:
|
||
|
Charge = 0 Multiplicity = 2
|
||
|
Cl
|
||
|
O 1 R
|
||
|
Variables:
|
||
|
R 1.59263
|
||
|
|
||
|
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 16
|
||
|
AtmWgt= 34.9688527 15.9949146
|
||
|
NucSpn= 3 0
|
||
|
AtZEff= 0.0000000 0.0000000
|
||
|
NQMom= -8.1650000 0.0000000
|
||
|
NMagM= 0.8218740 0.0000000
|
||
|
AtZNuc= 17.0000000 8.0000000
|
||
|
Leave Link 101 at Wed Mar 27 00:23:35 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 8 0 0.000000 0.000000 1.592628
|
||
|
---------------------------------------------------------------------
|
||
|
Stoichiometry ClO(2)
|
||
|
Framework group C*V[C*(OCl)]
|
||
|
Deg. of freedom 1
|
||
|
Full point group C*V NOp 4
|
||
|
Largest Abelian subgroup C2V NOp 4
|
||
|
Largest concise Abelian subgroup C1 NOp 1
|
||
|
Standard orientation:
|
||
|
---------------------------------------------------------------------
|
||
|
Center Atomic Atomic Coordinates (Angstroms)
|
||
|
Number Number Type X Y Z
|
||
|
---------------------------------------------------------------------
|
||
|
1 17 0 0.000000 0.000000 0.509641
|
||
|
2 8 0 0.000000 0.000000 -1.082987
|
||
|
---------------------------------------------------------------------
|
||
|
Rotational constants (GHZ): 0.0000000 18.1546075 18.1546075
|
||
|
Leave Link 202 at Wed Mar 27 00:23:36 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: 16 primitive shells out of 86 were deleted.
|
||
|
AO basis set (Overlap normalization):
|
||
|
Atom Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.963081677229
|
||
|
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 0.963081677229
|
||
|
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 0.963081677229
|
||
|
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 0.963081677229
|
||
|
0.9768000000D+00 0.1000000000D+01
|
||
|
Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.963081677229
|
||
|
0.1625000000D+00 0.1000000000D+01
|
||
|
Atom Cl1 Shell 6 P 6 bf 6 - 8 0.000000000000 0.000000000000 0.963081677229
|
||
|
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 0.963081677229
|
||
|
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 0.963081677229
|
||
|
0.1022000000D+01 0.1000000000D+01
|
||
|
Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.963081677229
|
||
|
0.1301000000D+00 0.1000000000D+01
|
||
|
Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.963081677229
|
||
|
0.1046000000D+01 0.1000000000D+01
|
||
|
Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.963081677229
|
||
|
0.3440000000D+00 0.1000000000D+01
|
||
|
Atom Cl1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.963081677229
|
||
|
0.7060000000D+00 0.1000000000D+01
|
||
|
Atom O2 Shell 13 S 7 bf 35 - 35 0.000000000000 0.000000000000 -2.046548564111
|
||
|
0.1533000000D+05 0.5198089434D-03
|
||
|
0.2299000000D+04 0.4020256215D-02
|
||
|
0.5224000000D+03 0.2071282673D-01
|
||
|
0.1473000000D+03 0.8101055358D-01
|
||
|
0.4755000000D+02 0.2359629851D+00
|
||
|
0.1676000000D+02 0.4426534455D+00
|
||
|
0.6207000000D+01 0.3570644227D+00
|
||
|
Atom O2 Shell 14 S 6 bf 36 - 36 0.000000000000 0.000000000000 -2.046548564111
|
||
|
0.5224000000D+03 -0.4421150084D-04
|
||
|
0.1473000000D+03 -0.1225910413D-02
|
||
|
0.4755000000D+02 -0.1055177248D-01
|
||
|
0.1676000000D+02 -0.6744526326D-01
|
||
|
0.6207000000D+01 -0.1711986073D+00
|
||
|
0.6882000000D+00 0.1073298561D+01
|
||
|
Atom O2 Shell 15 S 1 bf 37 - 37 0.000000000000 0.000000000000 -2.046548564111
|
||
|
0.1752000000D+01 0.1000000000D+01
|
||
|
Atom O2 Shell 16 S 1 bf 38 - 38 0.000000000000 0.000000000000 -2.046548564111
|
||
|
0.2384000000D+00 0.1000000000D+01
|
||
|
Atom O2 Shell 17 P 3 bf 39 - 41 0.000000000000 0.000000000000 -2.046548564111
|
||
|
0.3446000000D+02 0.4116348957D-01
|
||
|
0.7749000000D+01 0.2577628359D+00
|
||
|
0.2280000000D+01 0.8024192744D+00
|
||
|
Atom O2 Shell 18 P 1 bf 42 - 44 0.000000000000 0.000000000000 -2.046548564111
|
||
|
0.7156000000D+00 0.1000000000D+01
|
||
|
Atom O2 Shell 19 P 1 bf 45 - 47 0.000000000000 0.000000000000 -2.046548564111
|
||
|
0.2140000000D+00 0.1000000000D+01
|
||
|
Atom O2 Shell 20 D 1 bf 48 - 52 0.000000000000 0.000000000000 -2.046548564111
|
||
|
0.2314000000D+01 0.1000000000D+01
|
||
|
Atom O2 Shell 21 D 1 bf 53 - 57 0.000000000000 0.000000000000 -2.046548564111
|
||
|
0.6450000000D+00 0.1000000000D+01
|
||
|
Atom O2 Shell 22 F 1 bf 58 - 64 0.000000000000 0.000000000000 -2.046548564111
|
||
|
0.1428000000D+01 0.1000000000D+01
|
||
|
There are 34 symmetry adapted cartesian basis functions of A1 symmetry.
|
||
|
There are 6 symmetry adapted cartesian basis functions of A2 symmetry.
|
||
|
There are 17 symmetry adapted cartesian basis functions of B1 symmetry.
|
||
|
There are 17 symmetry adapted cartesian basis functions of B2 symmetry.
|
||
|
There are 28 symmetry adapted basis functions of A1 symmetry.
|
||
|
There are 6 symmetry adapted basis functions of A2 symmetry.
|
||
|
There are 15 symmetry adapted basis functions of B1 symmetry.
|
||
|
There are 15 symmetry adapted basis functions of B2 symmetry.
|
||
|
64 basis functions, 146 primitive gaussians, 74 cartesian basis functions
|
||
|
13 alpha electrons 12 beta electrons
|
||
|
nuclear repulsion energy 45.1882753343 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= 2 SFac= 1.00D+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 00:23:36 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.
|
||
|
NBasis= 64 RedAO= T EigKep= 1.54D-02 NBF= 28 6 15 15
|
||
|
NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 28 6 15 15
|
||
|
Leave Link 302 at Wed Mar 27 00:23:36 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 00:23:37 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= -533.847788732455
|
||
|
JPrj=0 DoOrth=F DoCkMO=F.
|
||
|
Initial guess orbital symmetries:
|
||
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (SG) (PI)
|
||
|
(PI) (PI) (PI)
|
||
|
Virtual (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI)
|
||
|
(SG) (PI) (PI) (SG) (SG) (DLTA) (DLTA) (PI) (PI)
|
||
|
(SG) (DLTA) (DLTA) (PI) (PI) (PHI) (PHI) (DLTA)
|
||
|
(DLTA) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (PI)
|
||
|
(PI) (SG) (SG) (PHI) (PHI) (DLTA) (DLTA) (PI)
|
||
|
(PI) (SG) (DLTA) (DLTA) (PI) (PI) (SG) (SG)
|
||
|
Leave Link 401 at Wed Mar 27 00:23:37 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(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=4194530.
|
||
|
IVT= 36034 IEndB= 36034 NGot= 33554432 MDV= 32390381
|
||
|
LenX= 32390381 LenY= 32384464
|
||
|
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= 2080 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
|
||
|
Cycle 1 Pass 1 IDiag 1:
|
||
|
E= -534.129806545675
|
||
|
DIIS: error= 9.42D-02 at cycle 1 NSaved= 1.
|
||
|
NSaved= 1 IEnMin= 1 EnMin= -534.129806545675 IErMin= 1 ErrMin= 9.42D-02
|
||
|
ErrMax= 9.42D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-01 BMatP= 3.17D-01
|
||
|
IDIUse=3 WtCom= 5.82D-02 WtEn= 9.42D-01
|
||
|
Coeff-Com: 0.100D+01
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: 0.100D+01
|
||
|
Gap= 0.301 Goal= None Shift= 0.000
|
||
|
GapD= 0.301 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
|
||
|
Damping current iteration by 5.00D-01
|
||
|
RMSDP=6.46D-03 MaxDP=1.63D-01 OVMax= 1.87D-01
|
||
|
|
||
|
Cycle 2 Pass 1 IDiag 1:
|
||
|
E= -534.185371698939 Delta-E= -0.055565153264 Rises=F Damp=T
|
||
|
DIIS: error= 4.18D-02 at cycle 2 NSaved= 2.
|
||
|
NSaved= 2 IEnMin= 2 EnMin= -534.185371698939 IErMin= 2 ErrMin= 4.18D-02
|
||
|
ErrMax= 4.18D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.32D-02 BMatP= 3.17D-01
|
||
|
IDIUse=3 WtCom= 5.82D-01 WtEn= 4.18D-01
|
||
|
Coeff-Com: -0.968D-01 0.110D+01
|
||
|
Coeff-En: 0.137D-01 0.986D+00
|
||
|
Coeff: -0.507D-01 0.105D+01
|
||
|
Gap= 0.302 Goal= None Shift= 0.000
|
||
|
RMSDP=2.09D-03 MaxDP=4.83D-02 DE=-5.56D-02 OVMax= 1.68D-01
|
||
|
|
||
|
Cycle 3 Pass 1 IDiag 1:
|
||
|
E= -534.259227425840 Delta-E= -0.073855726900 Rises=F Damp=F
|
||
|
DIIS: error= 1.33D-02 at cycle 3 NSaved= 3.
|
||
|
NSaved= 3 IEnMin= 3 EnMin= -534.259227425840 IErMin= 3 ErrMin= 1.33D-02
|
||
|
ErrMax= 1.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-03 BMatP= 6.32D-02
|
||
|
IDIUse=3 WtCom= 8.67D-01 WtEn= 1.33D-01
|
||
|
Coeff-Com: -0.167D+00 0.307D+00 0.860D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.145D+00 0.266D+00 0.879D+00
|
||
|
Gap= 0.297 Goal= None Shift= 0.000
|
||
|
RMSDP=1.58D-03 MaxDP=5.25D-02 DE=-7.39D-02 OVMax= 3.73D-02
|
||
|
|
||
|
Cycle 4 Pass 1 IDiag 1:
|
||
|
E= -534.278109533141 Delta-E= -0.018882107301 Rises=F Damp=F
|
||
|
DIIS: error= 9.51D-03 at cycle 4 NSaved= 4.
|
||
|
NSaved= 4 IEnMin= 4 EnMin= -534.278109533141 IErMin= 4 ErrMin= 9.51D-03
|
||
|
ErrMax= 9.51D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-03 BMatP= 9.09D-03
|
||
|
IDIUse=3 WtCom= 9.05D-01 WtEn= 9.51D-02
|
||
|
Coeff-Com: 0.216D-01-0.583D-01 0.363D+00 0.674D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.196D-01-0.528D-01 0.329D+00 0.705D+00
|
||
|
Gap= 0.289 Goal= None Shift= 0.000
|
||
|
RMSDP=6.89D-04 MaxDP=1.93D-02 DE=-1.89D-02 OVMax= 1.72D-02
|
||
|
|
||
|
Cycle 5 Pass 1 IDiag 1:
|
||
|
E= -534.285156698261 Delta-E= -0.007047165120 Rises=F Damp=F
|
||
|
DIIS: error= 6.68D-03 at cycle 5 NSaved= 5.
|
||
|
NSaved= 5 IEnMin= 5 EnMin= -534.285156698261 IErMin= 5 ErrMin= 6.68D-03
|
||
|
ErrMax= 6.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-03 BMatP= 4.78D-03
|
||
|
IDIUse=3 WtCom= 9.33D-01 WtEn= 6.68D-02
|
||
|
Coeff-Com: 0.278D-01-0.610D-01 0.236D+00 0.123D-01 0.785D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.259D-01-0.569D-01 0.220D+00 0.115D-01 0.800D+00
|
||
|
Gap= 0.290 Goal= None Shift= 0.000
|
||
|
RMSDP=5.37D-04 MaxDP=1.55D-02 DE=-7.05D-03 OVMax= 1.11D-02
|
||
|
|
||
|
Cycle 6 Pass 1 IDiag 1:
|
||
|
E= -534.289340942884 Delta-E= -0.004184244624 Rises=F Damp=F
|
||
|
DIIS: error= 6.06D-03 at cycle 6 NSaved= 6.
|
||
|
NSaved= 6 IEnMin= 6 EnMin= -534.289340942884 IErMin= 6 ErrMin= 6.06D-03
|
||
|
ErrMax= 6.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-03 BMatP= 2.10D-03
|
||
|
IDIUse=3 WtCom= 9.39D-01 WtEn= 6.06D-02
|
||
|
Coeff-Com: -0.521D-02 0.243D-02 0.280D+00-0.178D-01-0.121D+01 0.195D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.489D-02 0.228D-02 0.263D+00-0.167D-01-0.113D+01 0.189D+01
|
||
|
Gap= 0.295 Goal= None Shift= 0.000
|
||
|
RMSDP=6.87D-04 MaxDP=1.66D-02 DE=-4.18D-03 OVMax= 1.71D-02
|
||
|
|
||
|
Cycle 7 Pass 1 IDiag 1:
|
||
|
E= -534.293685256807 Delta-E= -0.004344313923 Rises=F Damp=F
|
||
|
DIIS: error= 4.26D-03 at cycle 7 NSaved= 7.
|
||
|
NSaved= 7 IEnMin= 7 EnMin= -534.293685256807 IErMin= 7 ErrMin= 4.26D-03
|
||
|
ErrMax= 4.26D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.73D-04 BMatP= 1.74D-03
|
||
|
IDIUse=3 WtCom= 9.57D-01 WtEn= 4.26D-02
|
||
|
Coeff-Com: -0.177D-02 0.704D-02 0.280D-01-0.528D-01 0.386D+00-0.212D+01
|
||
|
Coeff-Com: 0.275D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
||
|
Coeff-En: 0.100D+01
|
||
|
Coeff: -0.170D-02 0.674D-02 0.268D-01-0.505D-01 0.370D+00-0.203D+01
|
||
|
Coeff: 0.268D+01
|
||
|
Gap= 0.300 Goal= None Shift= 0.000
|
||
|
RMSDP=1.10D-03 MaxDP=2.21D-02 DE=-4.34D-03 OVMax= 2.92D-02
|
||
|
|
||
|
Cycle 8 Pass 1 IDiag 1:
|
||
|
E= -534.296439114423 Delta-E= -0.002753857616 Rises=F Damp=F
|
||
|
DIIS: error= 7.95D-04 at cycle 8 NSaved= 8.
|
||
|
NSaved= 8 IEnMin= 8 EnMin= -534.296439114423 IErMin= 8 ErrMin= 7.95D-04
|
||
|
ErrMax= 7.95D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-05 BMatP= 7.73D-04
|
||
|
IDIUse=3 WtCom= 9.92D-01 WtEn= 7.95D-03
|
||
|
Coeff-Com: -0.132D-01 0.248D-01 0.319D-01-0.263D-01 0.215D+00 0.150D+00
|
||
|
Coeff-Com: -0.576D+00 0.119D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
||
|
Coeff-En: 0.000D+00 0.100D+01
|
||
|
Coeff: -0.131D-01 0.246D-01 0.316D-01-0.261D-01 0.213D+00 0.149D+00
|
||
|
Coeff: -0.571D+00 0.119D+01
|
||
|
Gap= 0.300 Goal= None Shift= 0.000
|
||
|
RMSDP=2.86D-04 MaxDP=7.49D-03 DE=-2.75D-03 OVMax= 6.21D-03
|
||
|
|
||
|
Cycle 9 Pass 1 IDiag 1:
|
||
|
E= -534.296364244181 Delta-E= 0.000074870241 Rises=F Damp=F
|
||
|
DIIS: error= 4.21D-04 at cycle 9 NSaved= 9.
|
||
|
NSaved= 9 IEnMin= 8 EnMin= -534.296439114423 IErMin= 9 ErrMin= 4.21D-04
|
||
|
ErrMax= 4.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.48D-06 BMatP= 1.57D-05
|
||
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.21D-03
|
||
|
Rare condition: small coef for last iteration: 0.000D+00
|
||
|
Coeff-Com: -0.727D-02 0.138D-01 0.290D-02-0.260D-01-0.933D-01 0.200D+00
|
||
|
Coeff-Com: -0.206D+00 0.418D+00 0.698D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: -0.727D-02 0.138D-01 0.290D-02-0.260D-01-0.933D-01 0.200D+00
|
||
|
Coeff: -0.206D+00 0.418D+00 0.698D+00
|
||
|
Gap= 0.298 Goal= None Shift= 0.000
|
||
|
RMSDP=2.19D-04 MaxDP=5.36D-03 DE= 7.49D-05 OVMax= 4.12D-03
|
||
|
|
||
|
Cycle 10 Pass 1 IDiag 1:
|
||
|
E= -534.296485427943 Delta-E= -0.000121183761 Rises=F Damp=F
|
||
|
DIIS: error= 2.53D-04 at cycle 10 NSaved= 10.
|
||
|
NSaved=10 IEnMin=10 EnMin= -534.296485427943 IErMin=10 ErrMin= 2.53D-04
|
||
|
ErrMax= 2.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-06 BMatP= 5.48D-06
|
||
|
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.53D-03
|
||
|
Coeff-Com: 0.594D-03-0.691D-03-0.444D-02-0.824D-02 0.281D-01 0.253D-02
|
||
|
Coeff-Com: 0.180D-02-0.289D+00-0.150D+00 0.142D+01
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
|
||
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
||
|
Coeff: 0.592D-03-0.689D-03-0.443D-02-0.822D-02 0.280D-01 0.253D-02
|
||
|
Coeff: 0.180D-02-0.288D+00-0.150D+00 0.142D+01
|
||
|
Gap= 0.297 Goal= None Shift= 0.000
|
||
|
RMSDP=2.31D-05 MaxDP=4.54D-04 DE=-1.21D-04 OVMax= 1.06D-03
|
||
|
|
||
|
Cycle 11 Pass 1 IDiag 1:
|
||
|
E= -534.296487489670 Delta-E= -0.000002061727 Rises=F Damp=F
|
||
|
DIIS: error= 1.96D-05 at cycle 11 NSaved= 11.
|
||
|
NSaved=11 IEnMin=11 EnMin= -534.296487489670 IErMin=11 ErrMin= 1.96D-05
|
||
|
ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-08 BMatP= 1.22D-06
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.155D-03 0.192D-03 0.486D-03 0.375D-02 0.206D-02-0.175D-01
|
||
|
Coeff-Com: 0.138D-01 0.278D-01-0.631D-03-0.167D+00 0.114D+01
|
||
|
Coeff: -0.155D-03 0.192D-03 0.486D-03 0.375D-02 0.206D-02-0.175D-01
|
||
|
Coeff: 0.138D-01 0.278D-01-0.631D-03-0.167D+00 0.114D+01
|
||
|
Gap= 0.298 Goal= None Shift= 0.000
|
||
|
RMSDP=2.85D-06 MaxDP=6.17D-05 DE=-2.06D-06 OVMax= 5.49D-05
|
||
|
|
||
|
Cycle 12 Pass 1 IDiag 1:
|
||
|
E= -534.296487496857 Delta-E= -0.000000007187 Rises=F Damp=F
|
||
|
DIIS: error= 6.28D-06 at cycle 12 NSaved= 12.
|
||
|
NSaved=12 IEnMin=12 EnMin= -534.296487496857 IErMin=12 ErrMin= 6.28D-06
|
||
|
ErrMax= 6.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-09 BMatP= 1.97D-08
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.523D-04 0.109D-03-0.106D-03-0.671D-03 0.109D-02 0.190D-02
|
||
|
Coeff-Com: -0.587D-02 0.931D-02-0.159D-02-0.166D-01-0.166D-01 0.103D+01
|
||
|
Coeff: -0.523D-04 0.109D-03-0.106D-03-0.671D-03 0.109D-02 0.190D-02
|
||
|
Coeff: -0.587D-02 0.931D-02-0.159D-02-0.166D-01-0.166D-01 0.103D+01
|
||
|
Gap= 0.298 Goal= None Shift= 0.000
|
||
|
RMSDP=2.60D-06 MaxDP=5.68D-05 DE=-7.19D-09 OVMax= 6.64D-05
|
||
|
|
||
|
Cycle 13 Pass 1 IDiag 1:
|
||
|
E= -534.296487507842 Delta-E= -0.000000010985 Rises=F Damp=F
|
||
|
DIIS: error= 3.70D-06 at cycle 13 NSaved= 13.
|
||
|
NSaved=13 IEnMin=13 EnMin= -534.296487507842 IErMin=13 ErrMin= 3.70D-06
|
||
|
ErrMax= 3.70D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.71D-10 BMatP= 2.13D-09
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.158D-04 0.314D-04 0.234D-04-0.120D-03-0.409D-03 0.892D-03
|
||
|
Coeff-Com: 0.589D-03-0.957D-03-0.661D-03 0.235D-02-0.391D-01-0.956D-01
|
||
|
Coeff-Com: 0.113D+01
|
||
|
Coeff: -0.158D-04 0.314D-04 0.234D-04-0.120D-03-0.409D-03 0.892D-03
|
||
|
Coeff: 0.589D-03-0.957D-03-0.661D-03 0.235D-02-0.391D-01-0.956D-01
|
||
|
Coeff: 0.113D+01
|
||
|
Gap= 0.297 Goal= None Shift= 0.000
|
||
|
RMSDP=7.07D-07 MaxDP=1.39D-05 DE=-1.10D-08 OVMax= 1.98D-05
|
||
|
|
||
|
Cycle 14 Pass 1 IDiag 1:
|
||
|
E= -534.296487509096 Delta-E= -0.000000001254 Rises=F Damp=F
|
||
|
DIIS: error= 2.76D-07 at cycle 14 NSaved= 14.
|
||
|
NSaved=14 IEnMin=14 EnMin= -534.296487509096 IErMin=14 ErrMin= 2.76D-07
|
||
|
ErrMax= 2.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-12 BMatP= 7.71D-10
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: 0.359D-05-0.612D-05-0.140D-04 0.921D-05 0.132D-03-0.327D-03
|
||
|
Coeff-Com: 0.344D-03-0.371D-03-0.375D-03 0.638D-03-0.848D-03-0.526D-01
|
||
|
Coeff-Com: -0.239D-02 0.106D+01
|
||
|
Coeff: 0.359D-05-0.612D-05-0.140D-04 0.921D-05 0.132D-03-0.327D-03
|
||
|
Coeff: 0.344D-03-0.371D-03-0.375D-03 0.638D-03-0.848D-03-0.526D-01
|
||
|
Coeff: -0.239D-02 0.106D+01
|
||
|
Gap= 0.297 Goal= None Shift= 0.000
|
||
|
RMSDP=1.12D-07 MaxDP=2.95D-06 DE=-1.25D-09 OVMax= 2.33D-06
|
||
|
|
||
|
Cycle 15 Pass 1 IDiag 1:
|
||
|
E= -534.296487509120 Delta-E= -0.000000000024 Rises=F Damp=F
|
||
|
DIIS: error= 5.39D-08 at cycle 15 NSaved= 15.
|
||
|
NSaved=15 IEnMin=15 EnMin= -534.296487509120 IErMin=15 ErrMin= 5.39D-08
|
||
|
ErrMax= 5.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-13 BMatP= 2.03D-12
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Coeff-Com: -0.463D-06 0.623D-06 0.196D-05 0.595D-05-0.826D-05-0.349D-06
|
||
|
Coeff-Com: -0.801D-04 0.152D-03 0.186D-03-0.348D-03 0.106D-02 0.145D-01
|
||
|
Coeff-Com: -0.633D-01-0.452D-01 0.109D+01
|
||
|
Coeff: -0.463D-06 0.623D-06 0.196D-05 0.595D-05-0.826D-05-0.349D-06
|
||
|
Coeff: -0.801D-04 0.152D-03 0.186D-03-0.348D-03 0.106D-02 0.145D-01
|
||
|
Coeff: -0.633D-01-0.452D-01 0.109D+01
|
||
|
Gap= 0.297 Goal= None Shift= 0.000
|
||
|
RMSDP=1.48D-08 MaxDP=3.50D-07 DE=-2.43D-11 OVMax= 3.21D-07
|
||
|
|
||
|
Cycle 16 Pass 1 IDiag 1:
|
||
|
E= -534.296487509123 Delta-E= -0.000000000003 Rises=F Damp=F
|
||
|
DIIS: error= 1.48D-08 at cycle 16 NSaved= 16.
|
||
|
NSaved=16 IEnMin=16 EnMin= -534.296487509123 IErMin=16 ErrMin= 1.48D-08
|
||
|
ErrMax= 1.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-15 BMatP= 1.76D-13
|
||
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
||
|
Large coefficients: NSaved= 16 BigCof= 0.00 CofMax= 10.00 Det=-8.36D-15
|
||
|
Inversion failed. Reducing to 15 matrices.
|
||
|
Coeff-Com: -0.902D-08 0.469D-06-0.885D-06-0.601D-05 0.133D-04 0.187D-05
|
||
|
Coeff-Com: -0.232D-04-0.713D-07 0.529D-05 0.311D-03-0.722D-03 0.608D-02
|
||
|
Coeff-Com: -0.297D-01-0.112D+00 0.114D+01
|
||
|
Coeff: -0.902D-08 0.469D-06-0.885D-06-0.601D-05 0.133D-04 0.187D-05
|
||
|
Coeff: -0.232D-04-0.713D-07 0.529D-05 0.311D-03-0.722D-03 0.608D-02
|
||
|
Coeff: -0.297D-01-0.112D+00 0.114D+01
|
||
|
Gap= 0.297 Goal= None Shift= 0.000
|
||
|
RMSDP=6.01D-09 MaxDP=1.46D-07 DE=-3.18D-12 OVMax= 1.41D-07
|
||
|
|
||
|
SCF Done: E(ROHF) = -534.296487509 A.U. after 16 cycles
|
||
|
NFock= 16 Conv=0.60D-08 -V/T= 2.0000
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
<L.S>= 0.000000000000E+00
|
||
|
KE= 5.342842952382D+02 PE=-1.362080147862D+03 EE= 2.483110897809D+02
|
||
|
Annihilation of the first spin contaminant:
|
||
|
S**2 before annihilation 0.7500, after 0.7500
|
||
|
Leave Link 502 at Wed Mar 27 00:23:42 2019, MaxMem= 33554432 cpu: 0.8
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
|
||
|
Windowed orbitals will be sorted by symmetry type.
|
||
|
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
|
||
|
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
|
||
|
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
|
||
|
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
|
||
|
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
|
||
|
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
|
||
|
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
||
|
Petite list used in FoFCou.
|
||
|
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
|
||
|
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 4.05D-04
|
||
|
Largest core mixing into a valence orbital is 1.34D-04
|
||
|
Largest valence mixing into a core orbital is 4.08D-04
|
||
|
Largest core mixing into a valence orbital is 1.29D-04
|
||
|
Range of M.O.s used for correlation: 7 64
|
||
|
NBasis= 64 NAE= 13 NBE= 12 NFC= 6 NFV= 0
|
||
|
NROrb= 58 NOA= 7 NOB= 6 NVA= 51 NVB= 52
|
||
|
Singles contribution to E2= -0.4321794568D-02
|
||
|
Leave Link 801 at Wed Mar 27 00:23:43 2019, MaxMem= 33554432 cpu: 0.6
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
||
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
||
|
Semi-Direct transformation.
|
||
|
ModeAB= 2 MOrb= 7 LenV= 33239255
|
||
|
LASXX= 157363 LTotXX= 157363 LenRXX= 157363
|
||
|
LTotAB= 169753 MaxLAS= 1126650 LenRXY= 1126650
|
||
|
NonZer= 1195670 LenScr= 2359296 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 3643309
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=1 Pass 1: I= 1 to 7.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
ModeAB= 2 MOrb= 6 LenV= 33239255
|
||
|
LASXX= 136955 LTotXX= 136955 LenRXX= 965700
|
||
|
LTotAB= 114000 MaxLAS= 965700 LenRXY= 114000
|
||
|
NonZer= 1024860 LenScr= 2162688 LnRSAI= 0
|
||
|
LnScr1= 0 LExtra= 0 Total= 3242388
|
||
|
MaxDsk= -1 SrtSym= F ITran= 4
|
||
|
DoSDTr: NPSUse= 1
|
||
|
JobTyp=2 Pass 1: I= 1 to 6.
|
||
|
(rs|ai) integrals will be sorted in core.
|
||
|
Complete sort for first half transformation.
|
||
|
First half transformation complete.
|
||
|
Complete sort for second half transformation.
|
||
|
Second half transformation complete.
|
||
|
Spin components of T(2) and E(2):
|
||
|
alpha-alpha T2 = 0.1546871576D-01 E2= -0.5447814768D-01
|
||
|
alpha-beta T2 = 0.8361523963D-01 E2= -0.2893486542D+00
|
||
|
beta-beta T2 = 0.1473650750D-01 E2= -0.4255890700D-01
|
||
|
ANorm= 0.1056396601D+01
|
||
|
E2 = -0.3907075035D+00 EUMP2 = -0.53468719501261D+03
|
||
|
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
|
||
|
E(PUHF)= -0.53429648751D+03 E(PMP2)= -0.53468719501D+03
|
||
|
Leave Link 804 at Wed Mar 27 00:23:46 2019, MaxMem= 33554432 cpu: 2.1
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
||
|
CIDS: MDV= 33554432.
|
||
|
Frozen-core window: NFC= 6 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=4112034.
|
||
|
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= 2080 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= 120
|
||
|
NAB= 42 NAA= 21 NBB= 15.
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
||
|
NAB= 42 NAA= 21 NBB= 15.
|
||
|
MP4(R+Q)= 0.31579186D-01
|
||
|
Maximum subspace dimension= 5
|
||
|
Norm of the A-vectors is 9.1552670D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.3811323185
|
||
|
E3= -0.21825443D-01 EROMP3= -0.53470902046D+03
|
||
|
E4(SDQ)= -0.51903014D-02 ROMP4(SDQ)= -0.53471421076D+03
|
||
|
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
|
||
|
DE(Corr)= -0.38088764 E(Corr)= -534.67737515
|
||
|
NORM(A)= 0.10528863D+01
|
||
|
Iteration Nr. 2
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
||
|
NAB= 42 NAA= 21 NBB= 15.
|
||
|
Norm of the A-vectors is 4.0687063D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3867988536
|
||
|
DE(Corr)= -0.40244166 E(CORR)= -534.69892917 Delta=-2.16D-02
|
||
|
NORM(A)= 0.10548207D+01
|
||
|
Iteration Nr. 3
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
||
|
NAB= 42 NAA= 21 NBB= 15.
|
||
|
Norm of the A-vectors is 3.1579672D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.3988836119
|
||
|
DE(Corr)= -0.40561836 E(CORR)= -534.70210587 Delta=-3.18D-03
|
||
|
NORM(A)= 0.10605029D+01
|
||
|
Iteration Nr. 4
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
||
|
NAB= 42 NAA= 21 NBB= 15.
|
||
|
Norm of the A-vectors is 2.1457877D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.4480795309
|
||
|
DE(Corr)= -0.40936441 E(CORR)= -534.70585192 Delta=-3.75D-03
|
||
|
NORM(A)= 0.11189937D+01
|
||
|
Iteration Nr. 5
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
||
|
NAB= 42 NAA= 21 NBB= 15.
|
||
|
Norm of the A-vectors is 3.4312009D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.4431730521
|
||
|
DE(Corr)= -0.43135002 E(CORR)= -534.72783753 Delta=-2.20D-02
|
||
|
NORM(A)= 0.11247686D+01
|
||
|
Iteration Nr. 6
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
||
|
NAB= 42 NAA= 21 NBB= 15.
|
||
|
Norm of the A-vectors is 2.5202135D-01 conv= 1.00D-05.
|
||
|
RLE energy= -0.4200673694
|
||
|
DE(Corr)= -0.43029443 E(CORR)= -534.72678193 Delta= 1.06D-03
|
||
|
NORM(A)= 0.10896337D+01
|
||
|
Iteration Nr. 7
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
||
|
NAB= 42 NAA= 21 NBB= 15.
|
||
|
Norm of the A-vectors is 1.2186457D-02 conv= 1.00D-05.
|
||
|
RLE energy= -0.4207690146
|
||
|
DE(Corr)= -0.42035583 E(CORR)= -534.71684334 Delta= 9.94D-03
|
||
|
NORM(A)= 0.10918784D+01
|
||
|
Iteration Nr. 8
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
||
|
NAB= 42 NAA= 21 NBB= 15.
|
||
|
Norm of the A-vectors is 5.4328094D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.4206125150
|
||
|
DE(Corr)= -0.42065651 E(CORR)= -534.71714402 Delta=-3.01D-04
|
||
|
NORM(A)= 0.10917145D+01
|
||
|
Iteration Nr. 9
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
||
|
NAB= 42 NAA= 21 NBB= 15.
|
||
|
Norm of the A-vectors is 1.9532963D-03 conv= 1.00D-05.
|
||
|
RLE energy= -0.4205928008
|
||
|
DE(Corr)= -0.42060618 E(CORR)= -534.71709369 Delta= 5.03D-05
|
||
|
NORM(A)= 0.10916707D+01
|
||
|
Iteration Nr. 10
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
||
|
NAB= 42 NAA= 21 NBB= 15.
|
||
|
Norm of the A-vectors is 8.4081165D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.4205926423
|
||
|
DE(Corr)= -0.42059417 E(CORR)= -534.71708168 Delta= 1.20D-05
|
||
|
NORM(A)= 0.10916593D+01
|
||
|
Iteration Nr. 11
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
||
|
NAB= 42 NAA= 21 NBB= 15.
|
||
|
Norm of the A-vectors is 3.1111836D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.4205905945
|
||
|
DE(Corr)= -0.42058949 E(CORR)= -534.71707700 Delta= 4.68D-06
|
||
|
NORM(A)= 0.10916646D+01
|
||
|
Iteration Nr. 12
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
||
|
NAB= 42 NAA= 21 NBB= 15.
|
||
|
Norm of the A-vectors is 1.0710851D-04 conv= 1.00D-05.
|
||
|
RLE energy= -0.4205929551
|
||
|
DE(Corr)= -0.42059190 E(CORR)= -534.71707940 Delta=-2.40D-06
|
||
|
NORM(A)= 0.10916678D+01
|
||
|
Iteration Nr. 13
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
||
|
NAB= 42 NAA= 21 NBB= 15.
|
||
|
Norm of the A-vectors is 4.0105029D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.4205919469
|
||
|
DE(Corr)= -0.42059203 E(CORR)= -534.71707954 Delta=-1.31D-07
|
||
|
NORM(A)= 0.10916694D+01
|
||
|
Iteration Nr. 14
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
||
|
NAB= 42 NAA= 21 NBB= 15.
|
||
|
Norm of the A-vectors is 2.2033053D-05 conv= 1.00D-05.
|
||
|
RLE energy= -0.4205925113
|
||
|
DE(Corr)= -0.42059240 E(CORR)= -534.71707991 Delta=-3.71D-07
|
||
|
NORM(A)= 0.10916704D+01
|
||
|
Iteration Nr. 15
|
||
|
**********************
|
||
|
DD1Dir will call FoFMem 1 times, MxPair= 120
|
||
|
NAB= 42 NAA= 21 NBB= 15.
|
||
|
Norm of the A-vectors is 7.4816511D-06 conv= 1.00D-05.
|
||
|
RLE energy= -0.4205924688
|
||
|
DE(Corr)= -0.42059238 E(CORR)= -534.71707989 Delta= 1.49D-08
|
||
|
NORM(A)= 0.10916711D+01
|
||
|
CI/CC converged in 15 iterations to DelEn= 1.49D-08 Conv= 1.00D-07 ErrA1= 7.48D-06 Conv= 1.00D-05
|
||
|
Dominant configurations:
|
||
|
***********************
|
||
|
Spin Case I J A B Value
|
||
|
BB 11 13 0.208146D+00
|
||
|
Largest amplitude= 2.08D-01
|
||
|
Time for triples= 91.99 seconds.
|
||
|
T4(CCSD)= -0.19303721D-01
|
||
|
T5(CCSD)= 0.20532930D-02
|
||
|
CCSD(T)= -0.53473433032D+03
|
||
|
Discarding MO integrals.
|
||
|
Leave Link 913 at Wed Mar 27 01:03:44 2019, MaxMem= 33554432 cpu: 102.5
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
|
||
|
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Population analysis using the SCF density.
|
||
|
|
||
|
**********************************************************************
|
||
|
|
||
|
Orbital symmetries:
|
||
|
Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) (SG) (?A) (SG)
|
||
|
(?A) (?A) (?A)
|
||
|
Virtual (SG) (PI) (PI) (SG) (?B) (?B) (?B) (PI) (PI) (SG)
|
||
|
(PI) (PI) (SG) (?C) (?C) (?C) (PI) (PI) (SG) (DLTA)
|
||
|
(DLTA) (PI) (PI) (PHI) (PHI) (?D) (?D) (?D) (PI)
|
||
|
(PI) (SG) (PI) (PI) (SG) (PI) (PI) (SG) (?E) (?F)
|
||
|
(?F) (?E) (?E) (?F) (?F) (SG) (DLTA) (DLTA) (PI)
|
||
|
(PI) (SG) (SG)
|
||
|
Unable to determine electronic state: an orbital has unidentified symmetry.
|
||
|
Alpha occ. eigenvalues -- -104.91317 -20.69798 -10.63412 -8.10114 -8.10029
|
||
|
Alpha occ. eigenvalues -- -8.09752 -1.46636 -1.06271 -0.72898 -0.66340
|
||
|
Alpha occ. eigenvalues -- -0.65703 -0.48036 -0.45617
|
||
|
Alpha virt. eigenvalues -- 0.12068 0.46403 0.47104 0.48100 0.57340
|
||
|
Alpha virt. eigenvalues -- 0.61501 0.61519 0.63630 0.65929 0.66331
|
||
|
Alpha virt. eigenvalues -- 0.79238 0.82150 1.04521 1.36323 1.62612
|
||
|
Alpha virt. eigenvalues -- 1.62639 1.77899 1.81083 2.11504 2.20093
|
||
|
Alpha virt. eigenvalues -- 2.20105 2.20257 2.21125 2.36597 2.36597
|
||
|
Alpha virt. eigenvalues -- 2.40727 2.40849 2.45338 2.50987 2.51742
|
||
|
Alpha virt. eigenvalues -- 2.60291 2.84395 2.86569 3.12443 4.03646
|
||
|
Alpha virt. eigenvalues -- 4.10458 4.36362 5.18399 5.46785 5.46798
|
||
|
Alpha virt. eigenvalues -- 5.50429 5.50597 5.68759 5.73714 5.99070
|
||
|
Alpha virt. eigenvalues -- 6.61273 6.61391 6.90095 6.96063 7.38487
|
||
|
Alpha virt. eigenvalues -- 8.73341
|
||
|
Molecular Orbital Coefficients:
|
||
|
1 2 3 4 5
|
||
|
O O O O O
|
||
|
Eigenvalues -- -104.91317 -20.69798 -10.63412 -8.10114 -8.10029
|
||
|
1 1 Cl 1S 0.99953 0.00003 -0.28119 -0.00179 0.00000
|
||
|
2 2S 0.00194 0.00040 0.97903 0.00741 0.00000
|
||
|
3 3S 0.00015 0.00089 -0.00697 -0.00003 0.00000
|
||
|
4 4S -0.00039 -0.00068 0.07914 -0.00152 0.00000
|
||
|
5 5S -0.00001 -0.00053 0.00142 0.00209 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.97377
|
||
|
8 6PZ -0.00008 -0.00001 -0.00547 0.97184 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.00482
|
||
|
11 7PZ -0.00008 -0.00104 0.00114 -0.00766 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.05653
|
||
|
14 8PZ 0.00006 0.00032 -0.00174 0.06114 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00149
|
||
|
17 9PZ 0.00000 0.00048 0.00017 0.00104 0.00000
|
||
|
18 10D 0 0.00001 0.00017 0.00091 -0.00114 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 -0.00086
|
||
|
21 10D+2 0.00000 0.00000 0.00010 -0.00001 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00003 0.00055 -0.00099 0.00139 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 0.00046
|
||
|
26 11D+2 0.00000 0.00001 -0.00006 -0.00003 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 -0.00001 -0.00047 0.00006 0.00004 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 0.00016
|
||
|
31 12F+2 0.00000 -0.00001 -0.00002 0.00002 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 0.00003
|
||
|
35 2 O 1S 0.00000 0.97720 -0.00005 0.00017 0.00000
|
||
|
36 2S -0.00001 -0.00832 0.00030 -0.00020 0.00000
|
||
|
37 3S 0.00001 0.04296 -0.00005 -0.00006 0.00000
|
||
|
38 4S -0.00004 0.00255 0.00079 -0.00224 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
41 5PZ 0.00000 0.00183 0.00013 -0.00025 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 0.00018
|
||
|
44 6PZ -0.00003 -0.00142 0.00061 -0.00090 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 -0.00002
|
||
|
47 7PZ -0.00003 0.00051 0.00051 -0.00159 0.00000
|
||
|
48 8D 0 0.00000 -0.00001 0.00008 -0.00012 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
51 8D+2 0.00000 -0.00015 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 -0.00002 -0.00041 0.00022 -0.00035 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00015
|
||
|
56 9D+2 0.00000 -0.00015 0.00001 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 -0.00007 -0.00007 0.00025 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
O O O O O
|
||
|
Eigenvalues -- -8.09752 -1.46636 -1.06271 -0.72898 -0.66340
|
||
|
1 1 Cl 1S 0.00000 0.04052 0.07236 0.00000 0.01567
|
||
|
2 2S 0.00000 -0.14412 -0.26550 0.00000 -0.07295
|
||
|
3 3S 0.00000 0.29244 0.53718 0.00000 0.09886
|
||
|
4 4S 0.00000 0.02706 0.06597 0.00000 0.02553
|
||
|
5 5S 0.00000 0.11948 0.34512 0.00000 0.21922
|
||
|
6 6PX 0.97353 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00000 -0.13957 0.00000
|
||
|
8 6PZ 0.00000 0.05860 -0.03308 0.00000 -0.17602
|
||
|
9 7PX -0.00504 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.29311 0.00000
|
||
|
11 7PZ 0.00000 -0.09770 0.05845 0.00000 0.36109
|
||
|
12 8PX 0.05709 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.13610 0.00000
|
||
|
14 8PZ 0.00000 -0.04813 0.03166 0.00000 0.16749
|
||
|
15 9PX 0.00159 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.13345 0.00000
|
||
|
17 9PZ 0.00000 -0.00371 0.01874 0.00000 0.09870
|
||
|
18 10D 0 0.00000 0.02856 -0.00859 0.00000 -0.04523
|
||
|
19 10D+1 -0.00079 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 0.00000 -0.02399 0.00000
|
||
|
21 10D+2 0.00000 0.00047 -0.00002 0.00000 -0.00047
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.02287 -0.01030 0.00000 -0.04196
|
||
|
24 11D+1 0.00042 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 -0.02927 0.00000
|
||
|
26 11D+2 0.00000 0.00127 0.00071 0.00000 -0.00155
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 -0.01272 0.00175 0.00000 0.01465
|
||
|
29 12F+1 0.00013 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.01655 0.00000
|
||
|
31 12F+2 0.00000 -0.00067 -0.00088 0.00000 0.00077
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00003 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00081 0.00000
|
||
|
35 2 O 1S 0.00000 -0.17752 0.11831 0.00000 -0.04934
|
||
|
36 2S 0.00000 0.44879 -0.30101 0.00000 0.12334
|
||
|
37 3S 0.00000 0.12110 -0.08838 0.00000 0.04412
|
||
|
38 4S 0.00000 0.25868 -0.25459 0.00000 0.14759
|
||
|
39 5PX -0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.30236 0.00000
|
||
|
41 5PZ 0.00000 0.05171 0.07035 0.00000 -0.25607
|
||
|
42 6PX 0.00012 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.38884 0.00000
|
||
|
44 6PZ 0.00000 0.08253 0.08514 0.00000 -0.33542
|
||
|
45 7PX -0.00006 0.00000 0.00000 0.00000 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.25907 0.00000
|
||
|
47 7PZ 0.00000 0.02208 0.03556 0.00000 -0.22789
|
||
|
48 8D 0 0.00000 0.00475 0.00338 0.00000 -0.00854
|
||
|
49 8D+1 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00539 0.00000
|
||
|
51 8D+2 0.00000 -0.00038 0.00010 0.00000 -0.00002
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.01744 0.00869 0.00000 -0.03117
|
||
|
54 9D+1 0.00015 0.00000 0.00000 0.00000 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.02483 0.00000
|
||
|
56 9D+2 0.00000 -0.00140 0.00175 0.00000 -0.00037
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00457 0.00111 0.00000 -0.00608
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00579 0.00000
|
||
|
61 10F+2 0.00000 0.00039 0.00063 0.00000 -0.00175
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00241 0.00000
|
||
|
11 12 13 14 15
|
||
|
O O O V V
|
||
|
Eigenvalues -- -0.65703 -0.48036 -0.45617 0.12068 0.46403
|
||
|
1 1 Cl 1S 0.00000 0.00000 0.00000 -0.01866 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 0.09485 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 -0.10308 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 -0.01129 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 -0.68955 0.00000
|
||
|
6 6PX -0.24910 0.00000 0.08615 0.00000 0.13049
|
||
|
7 6PY 0.00000 -0.22595 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 -0.14699 0.00000
|
||
|
9 7PX 0.53822 0.00000 -0.19758 0.00000 -1.10353
|
||
|
10 7PY 0.00000 0.49638 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.34309 0.00000
|
||
|
12 8PX 0.24725 0.00000 -0.09081 0.00000 -0.03889
|
||
|
13 8PY 0.00000 0.23060 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 0.14448 0.00000
|
||
|
15 9PX 0.31077 0.00000 -0.16205 0.00000 1.40554
|
||
|
16 9PY 0.00000 0.32645 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 1.01014 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.09679 0.00000
|
||
|
19 10D+1 -0.01170 0.00000 -0.02538 0.00000 0.04071
|
||
|
20 10D-1 0.00000 0.01941 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 -0.00106 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.04097 0.00000
|
||
|
24 11D+1 -0.01967 0.00000 -0.02934 0.00000 0.12185
|
||
|
25 11D-1 0.00000 0.02956 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 -0.00472 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00000 0.00453 0.00000
|
||
|
29 12F+1 0.01163 0.00000 0.01121 0.00000 -0.00739
|
||
|
30 12F-1 0.00000 -0.00279 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.00129 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00130 0.00000 -0.00053 0.00000 -0.00061
|
||
|
34 12F-3 0.00000 0.00105 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 0.00000 0.00000 -0.06586 0.00000
|
||
|
36 2S 0.00000 0.00000 0.00000 0.11495 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00000 0.04020 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00000 0.79221 0.00000
|
||
|
39 5PX 0.08290 0.00000 0.37867 0.00000 -0.01486
|
||
|
40 5PY 0.00000 -0.22581 0.00000 0.00000 0.00000
|
||
|
41 5PZ 0.00000 0.00000 0.00000 0.19812 0.00000
|
||
|
42 6PX 0.11208 0.00000 0.48991 0.00000 -0.03828
|
||
|
43 6PY 0.00000 -0.28279 0.00000 0.00000 0.00000
|
||
|
44 6PZ 0.00000 0.00000 0.00000 0.26458 0.00000
|
||
|
45 7PX 0.05317 0.00000 0.32353 0.00000 -0.08479
|
||
|
46 7PY 0.00000 -0.25923 0.00000 0.00000 0.00000
|
||
|
47 7PZ 0.00000 0.00000 0.00000 0.61257 0.00000
|
||
|
48 8D 0 0.00000 0.00000 0.00000 -0.00406 0.00000
|
||
|
49 8D+1 0.00444 0.00000 0.00303 0.00000 -0.00016
|
||
|
50 8D-1 0.00000 0.00057 0.00000 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00094 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 0.00000 0.02979 0.00000
|
||
|
54 9D+1 0.02001 0.00000 0.01693 0.00000 -0.03870
|
||
|
55 9D-1 0.00000 -0.00338 0.00000 0.00000 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 -0.00015 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00000 0.00453 0.00000
|
||
|
59 10F+1 0.00356 0.00000 0.00055 0.00000 -0.00191
|
||
|
60 10F-1 0.00000 -0.00120 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00158 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00077 0.00000 0.00609 0.00000 -0.00006
|
||
|
64 10F-3 0.00000 -0.00170 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.47104 0.48100 0.57340 0.61501 0.61519
|
||
|
1 1 Cl 1S 0.00000 0.00023 -0.09306 0.00000 0.00640
|
||
|
2 2S 0.00000 0.00620 -0.17370 0.00000 0.01431
|
||
|
3 3S 0.00000 0.02536 -1.73347 0.00000 0.12369
|
||
|
4 4S 0.00000 0.04304 -0.06559 0.00000 0.00568
|
||
|
5 5S 0.00000 -0.55189 2.32080 0.00000 -0.21085
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.13057 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.18132 -0.02777 0.00000 0.00041
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY -1.10364 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 -0.96421 -0.18487 0.00000 0.03783
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY -0.03977 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 -0.14182 0.08622 0.00000 -0.00682
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 1.41142 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 1.73489 -0.32599 0.00000 0.04202
|
||
|
18 10D 0 0.00000 0.01438 -0.07239 0.00000 0.00387
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.03816 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00021 0.00909 0.00000 0.16914
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.16942 0.00000
|
||
|
23 11D 0 0.00000 -0.35599 -0.00012 0.00000 -0.01878
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.11342 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00029 0.06463 0.00000 0.87967
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.88237 0.00000
|
||
|
28 12F 0 0.00000 0.04224 -0.03904 0.00000 0.00536
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 -0.00674 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 -0.00090 -0.00126 0.00000 -0.01059
|
||
|
32 12F-2 0.00000 0.00000 0.00000 -0.01066 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 -0.00060 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 -0.00835 0.01350 0.00000 -0.00281
|
||
|
36 2S 0.00000 -0.11315 -0.11835 0.00000 0.01071
|
||
|
37 3S 0.00000 -0.02286 -0.00586 0.00000 0.00052
|
||
|
38 4S 0.00000 1.05542 -0.49616 0.00000 0.07425
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY -0.01563 0.00000 0.00000 0.00000 0.00000
|
||
|
41 5PZ 0.00000 -0.15232 0.09344 0.00000 -0.00970
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6PY -0.03628 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6PZ 0.00000 -0.20235 0.09079 0.00000 -0.01710
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 7PY -0.09380 0.00000 0.00000 0.00000 0.00000
|
||
|
47 7PZ 0.00000 0.40505 -0.41148 0.00000 0.08635
|
||
|
48 8D 0 0.00000 -0.00143 0.00707 0.00000 -0.00163
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 8D-1 0.00002 0.00000 0.00000 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00018 -0.00081 0.00000 -0.00038
|
||
|
52 8D-2 0.00000 0.00000 0.00000 -0.00047 0.00000
|
||
|
53 9D 0 0.00000 0.09810 -0.15633 0.00000 0.01482
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 9D-1 -0.03746 0.00000 0.00000 0.00000 0.00000
|
||
|
56 9D+2 0.00000 -0.00146 0.00639 0.00000 0.05255
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.05282 0.00000
|
||
|
58 10F 0 0.00000 0.00468 -0.01363 0.00000 0.00135
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-1 -0.00176 0.00000 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 -0.00121 0.00109 0.00000 0.00391
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00399 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 -0.00007 0.00000 0.00000 0.00000 0.00000
|
||
|
21 22 23 24 25
|
||
|
V V V V V
|
||
|
Eigenvalues -- 0.63630 0.65929 0.66331 0.79238 0.82150
|
||
|
1 1 Cl 1S 0.00000 0.00000 -0.00342 0.00000 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00961 0.00000 0.00000
|
||
|
3 3S 0.00000 0.00000 -0.01520 0.00000 0.00000
|
||
|
4 4S 0.00000 0.00000 0.07673 0.00000 0.00000
|
||
|
5 5S 0.00000 0.00000 -1.39746 0.00000 0.00000
|
||
|
6 6PX -0.02516 0.00000 0.00000 -0.02102 0.00000
|
||
|
7 6PY 0.00000 -0.01496 0.00000 0.00000 -0.02338
|
||
|
8 6PZ 0.00000 0.00000 -0.01190 0.00000 0.00000
|
||
|
9 7PX 0.19867 0.00000 0.00000 0.13233 0.00000
|
||
|
10 7PY 0.00000 0.17027 0.00000 0.00000 0.12916
|
||
|
11 7PZ 0.00000 0.00000 0.81507 0.00000 0.00000
|
||
|
12 8PX 0.00949 0.00000 0.00000 0.02536 0.00000
|
||
|
13 8PY 0.00000 0.00034 0.00000 0.00000 0.02890
|
||
|
14 8PZ 0.00000 0.00000 -0.08380 0.00000 0.00000
|
||
|
15 9PX -0.16123 0.00000 0.00000 -0.61513 0.00000
|
||
|
16 9PY 0.00000 -0.17464 0.00000 0.00000 -0.59592
|
||
|
17 9PZ 0.00000 0.00000 0.41878 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.06798 0.00000 0.00000
|
||
|
19 10D+1 0.17987 0.00000 0.00000 0.06824 0.00000
|
||
|
20 10D-1 0.00000 0.18208 0.00000 0.00000 0.06727
|
||
|
21 10D+2 0.00000 0.00000 -0.00487 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.74855 0.00000 0.00000
|
||
|
24 11D+1 0.75580 0.00000 0.00000 0.51086 0.00000
|
||
|
25 11D-1 0.00000 0.76380 0.00000 0.00000 0.49977
|
||
|
26 11D+2 0.00000 0.00000 -0.02287 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.06493 0.00000 0.00000
|
||
|
29 12F+1 0.01394 0.00000 0.00000 -0.04145 0.00000
|
||
|
30 12F-1 0.00000 0.01414 0.00000 0.00000 -0.04143
|
||
|
31 12F+2 0.00000 0.00000 0.00012 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 -0.00021 0.00000 0.00000 0.00006 0.00000
|
||
|
34 12F-3 0.00000 -0.00027 0.00000 0.00000 0.00007
|
||
|
35 2 O 1S 0.00000 0.00000 -0.06345 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.21994 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.03659 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 1.01674 0.00000 0.00000
|
||
|
39 5PX 0.16074 0.00000 0.00000 -0.17064 0.00000
|
||
|
40 5PY 0.00000 0.16949 0.00000 0.00000 -0.18316
|
||
|
41 5PZ 0.00000 0.00000 -0.11185 0.00000 0.00000
|
||
|
42 6PX 0.38247 0.00000 0.00000 -0.65898 0.00000
|
||
|
43 6PY 0.00000 0.38194 0.00000 0.00000 -0.67356
|
||
|
44 6PZ 0.00000 0.00000 -0.38361 0.00000 0.00000
|
||
|
45 7PX -0.27875 0.00000 0.00000 1.44256 0.00000
|
||
|
46 7PY 0.00000 -0.24498 0.00000 0.00000 1.43733
|
||
|
47 7PZ 0.00000 0.00000 1.92267 0.00000 0.00000
|
||
|
48 8D 0 0.00000 0.00000 -0.03930 0.00000 0.00000
|
||
|
49 8D+1 -0.00594 0.00000 0.00000 -0.01393 0.00000
|
||
|
50 8D-1 0.00000 -0.00647 0.00000 0.00000 -0.01412
|
||
|
51 8D+2 0.00000 0.00000 0.00133 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 0.14539 0.00000 0.00000
|
||
|
54 9D+1 -0.05841 0.00000 0.00000 -0.06499 0.00000
|
||
|
55 9D-1 0.00000 -0.05731 0.00000 0.00000 -0.06423
|
||
|
56 9D+2 0.00000 0.00000 -0.00022 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.01810 0.00000 0.00000
|
||
|
59 10F+1 -0.00080 0.00000 0.00000 0.00059 0.00000
|
||
|
60 10F-1 0.00000 0.00016 0.00000 0.00000 -0.00014
|
||
|
61 10F+2 0.00000 0.00000 -0.00063 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00137 0.00000 0.00000 -0.00125 0.00000
|
||
|
64 10F-3 0.00000 0.00137 0.00000 0.00000 -0.00128
|
||
|
26 27 28 29 30
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.04521 1.36323 1.62612 1.62639 1.77899
|
||
|
1 1 Cl 1S -0.02144 0.03242 0.00000 -0.00082 0.00000
|
||
|
2 2S -0.13573 0.10663 0.00000 -0.00288 0.00000
|
||
|
3 3S -0.57527 0.74189 0.00000 -0.01995 0.00000
|
||
|
4 4S 0.00949 0.15806 0.00000 -0.00737 0.00000
|
||
|
5 5S 0.64695 -2.54060 0.00000 0.10423 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.08461
|
||
|
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.08642 -0.01827 0.00000 0.00182 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.03478
|
||
|
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.15891 0.34310 0.00000 -0.02430 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.18762
|
||
|
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ -0.15702 0.00260 0.00000 -0.00141 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 -0.21130
|
||
|
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ -0.44504 1.44382 0.00000 -0.05806 0.00000
|
||
|
18 10D 0 0.18108 -0.14792 0.00000 0.00743 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 0.04721
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 -0.00194 -0.00220 0.00000 -0.14641 0.00000
|
||
|
22 10D-2 0.00000 0.00000 -0.14645 0.00000 0.00000
|
||
|
23 11D 0 0.84384 -0.62445 0.00000 0.02794 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.42619
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 -0.00146 -0.00670 0.00000 -0.05033 0.00000
|
||
|
27 11D-2 0.00000 0.00000 -0.05048 0.00000 0.00000
|
||
|
28 12F 0 0.09818 0.12167 0.00000 -0.00672 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.35507
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 -0.00155 -0.00493 0.00000 -0.20150 0.00000
|
||
|
32 12F-2 0.00000 0.00000 -0.20168 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 -0.00075
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.03351 -0.01289 0.00000 0.00213 0.00000
|
||
|
36 2S -0.47174 -1.36995 0.00000 0.06425 0.00000
|
||
|
37 3S -0.10223 -0.30615 0.00000 0.01046 0.00000
|
||
|
38 4S -0.09568 3.60274 0.00000 -0.15856 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 -0.07580
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 5PZ -0.22270 0.04890 0.00000 -0.00234 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.00000 -0.08417
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6PZ -0.63036 0.12503 0.00000 -0.00342 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.00000 0.32469
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 7PZ 0.50608 1.25947 0.00000 -0.06455 0.00000
|
||
|
48 8D 0 0.00190 -0.02213 0.00000 0.00112 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00121
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 8D+2 -0.00175 -0.00425 0.00000 -0.01378 0.00000
|
||
|
52 8D-2 0.00000 0.00000 -0.01401 0.00000 0.00000
|
||
|
53 9D 0 -0.02256 -0.17955 0.00000 -0.00358 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.88616
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 9D+2 0.00293 0.03886 0.00000 0.95481 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.95562 0.00000 0.00000
|
||
|
58 10F 0 0.00336 0.00972 0.00000 -0.00046 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00777
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 10F+2 -0.00120 0.00087 0.00000 0.01444 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.01448 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 -0.00029
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
31 32 33 34 35
|
||
|
V V V V V
|
||
|
Eigenvalues -- 1.81083 2.11504 2.20093 2.20105 2.20257
|
||
|
1 1 Cl 1S 0.00000 -0.00302 0.00000 -0.00040 0.00000
|
||
|
2 2S 0.00000 0.06166 0.00000 0.00059 0.00000
|
||
|
3 3S 0.00000 0.10088 0.00000 -0.00420 0.00000
|
||
|
4 4S 0.00000 0.16686 0.00000 0.00453 0.00000
|
||
|
5 5S 0.00000 -2.23555 0.00000 -0.05011 0.00000
|
||
|
6 6PX 0.00000 0.00000 0.00000 0.00000 0.05460
|
||
|
7 6PY 0.08479 0.00000 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 -0.07796 0.00000 -0.00359 0.00000
|
||
|
9 7PX 0.00000 0.00000 0.00000 0.00000 0.14906
|
||
|
10 7PY 0.04191 0.00000 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.96423 0.00000 0.02240 0.00000
|
||
|
12 8PX 0.00000 0.00000 0.00000 0.00000 -0.16304
|
||
|
13 8PY -0.19068 0.00000 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.05043 0.00000 0.00563 0.00000
|
||
|
15 9PX 0.00000 0.00000 0.00000 0.00000 0.03346
|
||
|
16 9PY -0.21019 0.00000 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 1.16529 0.00000 0.02888 0.00000
|
||
|
18 10D 0 0.00000 0.89633 0.00000 0.02473 0.00000
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00000 1.18379
|
||
|
20 10D-1 0.04273 0.00000 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 -0.03463 0.00000 1.20934 0.00000
|
||
|
22 10D-2 0.00000 0.00000 1.20986 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -1.65013 0.00000 -0.04315 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00000 -0.90867
|
||
|
25 11D-1 0.42396 0.00000 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.02433 0.00000 -0.87249 0.00000
|
||
|
27 11D-2 0.00000 0.00000 -0.87285 0.00000 0.00000
|
||
|
28 12F 0 0.00000 -0.11420 0.00000 -0.00320 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00000 -0.26950
|
||
|
30 12F-1 0.36292 0.00000 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00513 0.00000 -0.18679 0.00000
|
||
|
32 12F-2 0.00000 0.00000 -0.18682 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 0.00000 0.00000 0.00546
|
||
|
34 12F-3 -0.00076 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 0.02039 0.00000 0.00086 0.00000
|
||
|
36 2S 0.00000 -0.69100 0.00000 -0.01636 0.00000
|
||
|
37 3S 0.00000 -0.28731 0.00000 -0.00783 0.00000
|
||
|
38 4S 0.00000 3.16652 0.00000 0.07816 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.04295
|
||
|
40 5PY -0.07820 0.00000 0.00000 0.00000 0.00000
|
||
|
41 5PZ 0.00000 -0.03165 0.00000 -0.00083 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.00000 -0.04132
|
||
|
43 6PY -0.08502 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6PZ 0.00000 0.20939 0.00000 0.00449 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.00000 -0.19109
|
||
|
46 7PY 0.32097 0.00000 0.00000 0.00000 0.00000
|
||
|
47 7PZ 0.00000 1.57967 0.00000 0.04071 0.00000
|
||
|
48 8D 0 0.00000 -0.00450 0.00000 -0.00002 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00842
|
||
|
50 8D-1 0.00151 0.00000 0.00000 0.00000 0.00000
|
||
|
51 8D+2 0.00000 -0.00243 0.00000 -0.00049 0.00000
|
||
|
52 8D-2 0.00000 0.00000 -0.00043 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.81311 0.00000 0.02359 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.06238
|
||
|
55 9D-1 0.88005 0.00000 0.00000 0.00000 0.00000
|
||
|
56 9D+2 0.00000 0.00146 0.00000 0.10343 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.10338 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.04838 0.00000 0.00117 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 -0.05092
|
||
|
60 10F-1 0.00780 0.00000 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 -0.00049 0.00000 0.00551 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00552 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00028
|
||
|
64 10F-3 -0.00029 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.21125 2.36597 2.36597 2.40727 2.40849
|
||
|
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00105 0.00000
|
||
|
2 2S 0.00000 0.00000 0.00000 -0.01104 0.00000
|
||
|
3 3S 0.00000 0.00000 0.00000 0.00193 0.00000
|
||
|
4 4S 0.00000 0.00000 0.00000 0.00909 0.00000
|
||
|
5 5S 0.00000 0.00000 0.00000 0.06785 0.00000
|
||
|
6 6PX 0.00000 0.00634 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.05459 0.00000 0.00612 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.00000 0.04770 0.00000
|
||
|
9 7PX 0.00000 0.01698 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.14468 0.00000 0.01647 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 0.00000 0.08098 0.00000
|
||
|
12 8PX 0.00000 -0.01825 0.00000 0.00000 0.00000
|
||
|
13 8PY -0.16162 0.00000 -0.01766 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 0.00000 -0.13423 0.00000
|
||
|
15 9PX 0.00000 -0.00810 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.03519 0.00000 -0.00786 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.00000 -0.07228 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00000 0.03620 0.00000
|
||
|
19 10D+1 0.00000 -0.00905 0.00000 0.00000 0.00000
|
||
|
20 10D-1 1.18529 0.00000 -0.00917 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00000 0.21050 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.21152
|
||
|
23 11D 0 0.00000 0.00000 0.00000 0.01428 0.00000
|
||
|
24 11D+1 0.00000 0.00860 0.00000 0.00000 0.00000
|
||
|
25 11D-1 -0.90968 0.00000 0.00869 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 0.00000 -0.18236 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 -0.18349
|
||
|
28 12F 0 0.00000 0.00000 0.00000 -0.07590 0.00000
|
||
|
29 12F+1 0.00000 -0.00204 0.00000 0.00000 0.00000
|
||
|
30 12F-1 -0.26466 0.00000 -0.00188 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00000 0.95615 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.96271
|
||
|
33 12F+3 0.00000 0.99979 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00566 0.00000 0.99979 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 0.00000 0.00000 0.00336 0.00000
|
||
|
36 2S 0.00000 0.00000 0.00000 0.02562 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00432 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00000 -0.10285 0.00000
|
||
|
39 5PX 0.00000 -0.00042 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.04271 0.00000 -0.00048 0.00000 0.00000
|
||
|
41 5PZ 0.00000 0.00000 0.00000 -0.01620 0.00000
|
||
|
42 6PX 0.00000 0.00030 0.00000 0.00000 0.00000
|
||
|
43 6PY -0.04106 0.00000 0.00023 0.00000 0.00000
|
||
|
44 6PZ 0.00000 0.00000 0.00000 0.00025 0.00000
|
||
|
45 7PX 0.00000 0.00324 0.00000 0.00000 0.00000
|
||
|
46 7PY -0.19103 0.00000 0.00316 0.00000 0.00000
|
||
|
47 7PZ 0.00000 0.00000 0.00000 -0.04932 0.00000
|
||
|
48 8D 0 0.00000 0.00000 0.00000 0.00163 0.00000
|
||
|
49 8D+1 0.00000 -0.00012 0.00000 0.00000 0.00000
|
||
|
50 8D-1 0.00868 0.00000 -0.00012 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00941 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00940
|
||
|
53 9D 0 0.00000 0.00000 0.00000 -0.07743 0.00000
|
||
|
54 9D+1 0.00000 0.00144 0.00000 0.00000 0.00000
|
||
|
55 9D-1 0.06525 0.00000 0.00137 0.00000 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.33247 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.33546
|
||
|
58 10F 0 0.00000 0.00000 0.00000 0.00649 0.00000
|
||
|
59 10F+1 0.00000 0.00023 0.00000 0.00000 0.00000
|
||
|
60 10F-1 -0.05039 0.00000 0.00024 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 -0.04347 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 -0.04363
|
||
|
63 10F+3 0.00000 0.00938 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00027 0.00000 0.00938 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.45338 2.50987 2.51742 2.60291 2.84395
|
||
|
1 1 Cl 1S -0.00921 0.00000 0.00000 -0.01922 0.00000
|
||
|
2 2S 0.08220 0.00000 0.00000 0.14097 0.00000
|
||
|
3 3S -0.04189 0.00000 0.00000 -0.14790 0.00000
|
||
|
4 4S -0.07921 0.00000 0.00000 -0.18831 0.00000
|
||
|
5 5S -0.44200 0.00000 0.00000 -0.76426 0.00000
|
||
|
6 6PX 0.00000 0.60478 0.00000 0.00000 0.17441
|
||
|
7 6PY 0.00000 0.00000 0.60421 0.00000 0.00000
|
||
|
8 6PZ -0.40602 0.00000 0.00000 0.22408 0.00000
|
||
|
9 7PX 0.00000 1.89551 0.00000 0.00000 0.65749
|
||
|
10 7PY 0.00000 0.00000 1.89831 0.00000 0.00000
|
||
|
11 7PZ -0.76795 0.00000 0.00000 1.58950 0.00000
|
||
|
12 8PX 0.00000 -1.83124 0.00000 0.00000 -0.56839
|
||
|
13 8PY 0.00000 0.00000 -1.83156 0.00000 0.00000
|
||
|
14 8PZ 1.15927 0.00000 0.00000 -0.77179 0.00000
|
||
|
15 9PX 0.00000 -0.77357 0.00000 0.00000 0.06448
|
||
|
16 9PY 0.00000 0.00000 -0.77379 0.00000 0.00000
|
||
|
17 9PZ 0.56581 0.00000 0.00000 -0.20921 0.00000
|
||
|
18 10D 0 -0.28998 0.00000 0.00000 -0.81811 0.00000
|
||
|
19 10D+1 0.00000 -0.22054 0.00000 0.00000 0.40380
|
||
|
20 10D-1 0.00000 0.00000 -0.21732 0.00000 0.00000
|
||
|
21 10D+2 0.02161 0.00000 0.00000 -0.00007 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.08507 0.00000 0.00000 0.28662 0.00000
|
||
|
24 11D+1 0.00000 0.23056 0.00000 0.00000 -0.75113
|
||
|
25 11D-1 0.00000 0.00000 0.22817 0.00000 0.00000
|
||
|
26 11D+2 -0.02053 0.00000 0.00000 -0.00079 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.64207 0.00000 0.00000 -0.28737 0.00000
|
||
|
29 12F+1 0.00000 -0.27804 0.00000 0.00000 0.92001
|
||
|
30 12F-1 0.00000 0.00000 -0.27796 0.00000 0.00000
|
||
|
31 12F+2 0.11230 0.00000 0.00000 0.00168 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 -0.01045 0.00000 0.00000 0.00090
|
||
|
34 12F-3 0.00000 0.00000 -0.01014 0.00000 0.00000
|
||
|
35 2 O 1S -0.02088 0.00000 0.00000 -0.00696 0.00000
|
||
|
36 2S -0.15802 0.00000 0.00000 -0.55349 0.00000
|
||
|
37 3S -0.03608 0.00000 0.00000 -0.17474 0.00000
|
||
|
38 4S 0.70628 0.00000 0.00000 1.25779 0.00000
|
||
|
39 5PX 0.00000 -0.01898 0.00000 0.00000 -0.18388
|
||
|
40 5PY 0.00000 0.00000 -0.01869 0.00000 0.00000
|
||
|
41 5PZ 0.13854 0.00000 0.00000 0.12144 0.00000
|
||
|
42 6PX 0.00000 -0.00564 0.00000 0.00000 0.13296
|
||
|
43 6PY 0.00000 0.00000 -0.00598 0.00000 0.00000
|
||
|
44 6PZ -0.01943 0.00000 0.00000 -0.26185 0.00000
|
||
|
45 7PX 0.00000 0.15695 0.00000 0.00000 -0.51994
|
||
|
46 7PY 0.00000 0.00000 0.15617 0.00000 0.00000
|
||
|
47 7PZ 0.34498 0.00000 0.00000 1.06740 0.00000
|
||
|
48 8D 0 -0.01273 0.00000 0.00000 0.01175 0.00000
|
||
|
49 8D+1 0.00000 -0.00255 0.00000 0.00000 0.00006
|
||
|
50 8D-1 0.00000 0.00000 -0.00251 0.00000 0.00000
|
||
|
51 8D+2 0.00079 0.00000 0.00000 -0.00218 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.63239 0.00000 0.00000 0.86865 0.00000
|
||
|
54 9D+1 0.00000 0.03627 0.00000 0.00000 -0.82558
|
||
|
55 9D-1 0.00000 0.00000 0.03516 0.00000 0.00000
|
||
|
56 9D+2 0.04364 0.00000 0.00000 0.00610 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 -0.05288 0.00000 0.00000 -0.02749 0.00000
|
||
|
59 10F+1 0.00000 -0.00085 0.00000 0.00000 0.05920
|
||
|
60 10F-1 0.00000 0.00000 -0.00086 0.00000 0.00000
|
||
|
61 10F+2 -0.00404 0.00000 0.00000 0.00062 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 -0.00007 0.00000 0.00000 -0.00064
|
||
|
64 10F-3 0.00000 0.00000 -0.00006 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
V V V V V
|
||
|
Eigenvalues -- 2.86569 3.12443 4.03646 4.10458 4.36362
|
||
|
1 1 Cl 1S 0.00000 0.00336 0.00000 0.00000 0.01236
|
||
|
2 2S 0.00000 0.28298 0.00000 0.00000 2.10532
|
||
|
3 3S 0.00000 0.48689 0.00000 0.00000 2.81096
|
||
|
4 4S 0.00000 -0.11319 0.00000 0.00000 -2.79399
|
||
|
5 5S 0.00000 -2.34526 0.00000 0.00000 -2.01035
|
||
|
6 6PX 0.00000 0.00000 -0.04097 0.00000 0.00000
|
||
|
7 6PY 0.17257 0.00000 0.00000 -0.04167 0.00000
|
||
|
8 6PZ 0.00000 0.45729 0.00000 0.00000 0.07296
|
||
|
9 7PX 0.00000 0.00000 -0.19750 0.00000 0.00000
|
||
|
10 7PY 0.65710 0.00000 0.00000 -0.19580 0.00000
|
||
|
11 7PZ 0.00000 2.57169 0.00000 0.00000 0.71704
|
||
|
12 8PX 0.00000 0.00000 0.15010 0.00000 0.00000
|
||
|
13 8PY -0.56474 0.00000 0.00000 0.15076 0.00000
|
||
|
14 8PZ 0.00000 -1.58753 0.00000 0.00000 -0.34434
|
||
|
15 9PX 0.00000 0.00000 0.15987 0.00000 0.00000
|
||
|
16 9PY 0.06728 0.00000 0.00000 0.16098 0.00000
|
||
|
17 9PZ 0.00000 0.56592 0.00000 0.00000 0.43945
|
||
|
18 10D 0 0.00000 0.40060 0.00000 0.00000 0.08029
|
||
|
19 10D+1 0.00000 0.00000 -0.01715 0.00000 0.00000
|
||
|
20 10D-1 0.40087 0.00000 0.00000 -0.01672 0.00000
|
||
|
21 10D+2 0.00000 0.00112 0.00000 0.00000 0.00054
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -1.46047 0.00000 0.00000 -0.67104
|
||
|
24 11D+1 0.00000 0.00000 0.07029 0.00000 0.00000
|
||
|
25 11D-1 -0.75266 0.00000 0.00000 0.07151 0.00000
|
||
|
26 11D+2 0.00000 -0.00073 0.00000 0.00000 -0.00099
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.89299 0.00000 0.00000 0.32925
|
||
|
29 12F+1 0.00000 0.00000 -0.21382 0.00000 0.00000
|
||
|
30 12F-1 0.91901 0.00000 0.00000 -0.21492 0.00000
|
||
|
31 12F+2 0.00000 -0.00011 0.00000 0.00000 0.00115
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00000 -0.00031 0.00000 0.00000
|
||
|
34 12F-3 0.00088 0.00000 0.00000 -0.00031 0.00000
|
||
|
35 2 O 1S 0.00000 -0.04220 0.00000 0.00000 0.01768
|
||
|
36 2S 0.00000 -0.12361 0.00000 0.00000 -0.03634
|
||
|
37 3S 0.00000 -0.10066 0.00000 0.00000 -0.10126
|
||
|
38 4S 0.00000 2.57868 0.00000 0.00000 1.17393
|
||
|
39 5PX 0.00000 0.00000 -1.22100 0.00000 0.00000
|
||
|
40 5PY -0.18422 0.00000 0.00000 -1.22118 0.00000
|
||
|
41 5PZ 0.00000 0.44187 0.00000 0.00000 -0.77115
|
||
|
42 6PX 0.00000 0.00000 1.46779 0.00000 0.00000
|
||
|
43 6PY 0.13211 0.00000 0.00000 1.46928 0.00000
|
||
|
44 6PZ 0.00000 0.32175 0.00000 0.00000 1.16410
|
||
|
45 7PX 0.00000 0.00000 -0.59559 0.00000 0.00000
|
||
|
46 7PY -0.52370 0.00000 0.00000 -0.59792 0.00000
|
||
|
47 7PZ 0.00000 1.44635 0.00000 0.00000 0.07693
|
||
|
48 8D 0 0.00000 -0.07479 0.00000 0.00000 -0.01767
|
||
|
49 8D+1 0.00000 0.00000 -0.00354 0.00000 0.00000
|
||
|
50 8D-1 0.00037 0.00000 0.00000 -0.00320 0.00000
|
||
|
51 8D+2 0.00000 0.00056 0.00000 0.00000 0.00001
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.74313 0.00000 0.00000 0.16960
|
||
|
54 9D+1 0.00000 0.00000 0.09113 0.00000 0.00000
|
||
|
55 9D-1 -0.83225 0.00000 0.00000 0.09195 0.00000
|
||
|
56 9D+2 0.00000 0.00004 0.00000 0.00000 0.00009
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.11076 0.00000 0.00000 -0.01194
|
||
|
59 10F+1 0.00000 0.00000 -0.06051 0.00000 0.00000
|
||
|
60 10F-1 0.05792 0.00000 0.00000 -0.05647 0.00000
|
||
|
61 10F+2 0.00000 -0.00090 0.00000 0.00000 0.00563
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00880 0.00000 0.00000
|
||
|
64 10F-3 -0.00062 0.00000 0.00000 0.00910 0.00000
|
||
|
51 52 53 54 55
|
||
|
V V V V V
|
||
|
Eigenvalues -- 5.18399 5.46785 5.46798 5.50429 5.50597
|
||
|
1 1 Cl 1S -0.00952 0.00000 0.00000 0.00000 0.00112
|
||
|
2 2S -1.35268 0.00000 0.00000 0.00000 0.10314
|
||
|
3 3S -1.71568 0.00000 0.00000 0.00000 0.13562
|
||
|
4 4S 2.13930 0.00000 0.00000 0.00000 -0.16721
|
||
|
5 5S -0.66753 0.00000 0.00000 0.00000 0.07466
|
||
|
6 6PX 0.00000 0.00169 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.00000 0.00175 0.00000 0.00000
|
||
|
8 6PZ 0.20001 0.00000 0.00000 0.00000 -0.01510
|
||
|
9 7PX 0.00000 0.01462 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.00000 0.01226 0.00000 0.00000
|
||
|
11 7PZ 1.60656 0.00000 0.00000 0.00000 -0.14798
|
||
|
12 8PX 0.00000 -0.00814 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.00000 -0.00745 0.00000 0.00000
|
||
|
14 8PZ -0.80209 0.00000 0.00000 0.00000 0.06604
|
||
|
15 9PX 0.00000 -0.00262 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.00000 -0.00291 0.00000 0.00000
|
||
|
17 9PZ 0.37550 0.00000 0.00000 0.00000 -0.03738
|
||
|
18 10D 0 0.12693 0.00000 0.00000 0.00000 -0.00351
|
||
|
19 10D+1 0.00000 -0.00045 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.00000 -0.00044 0.00000 0.00000
|
||
|
21 10D+2 0.00234 0.00000 0.00000 0.00000 0.03095
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.03105 0.00000
|
||
|
23 11D 0 -0.99088 0.00000 0.00000 0.00000 0.09021
|
||
|
24 11D+1 0.00000 -0.01065 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.00000 -0.00939 0.00000 0.00000
|
||
|
26 11D+2 -0.00504 0.00000 0.00000 0.00000 -0.07150
|
||
|
27 11D-2 0.00000 0.00000 0.00000 -0.07172 0.00000
|
||
|
28 12F 0 0.44726 0.00000 0.00000 0.00000 -0.04638
|
||
|
29 12F+1 0.00000 0.01800 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.01579 0.00000 0.00000
|
||
|
31 12F+2 0.00885 0.00000 0.00000 0.00000 0.12417
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.12455 0.00000
|
||
|
33 12F+3 0.00000 -0.01989 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00000 -0.01990 0.00000 0.00000
|
||
|
35 2 O 1S -0.11388 0.00000 0.00000 0.00000 0.01222
|
||
|
36 2S -0.29477 0.00000 0.00000 0.00000 0.03311
|
||
|
37 3S 0.09443 0.00000 0.00000 0.00000 -0.01116
|
||
|
38 4S 1.75745 0.00000 0.00000 0.00000 -0.17176
|
||
|
39 5PX 0.00000 0.01173 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.01263 0.00000 0.00000
|
||
|
41 5PZ -0.73159 0.00000 0.00000 0.00000 0.06697
|
||
|
42 6PX 0.00000 -0.02273 0.00000 0.00000 0.00000
|
||
|
43 6PY 0.00000 0.00000 -0.02043 0.00000 0.00000
|
||
|
44 6PZ 1.40169 0.00000 0.00000 0.00000 -0.13285
|
||
|
45 7PX 0.00000 0.00030 0.00000 0.00000 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00203 0.00000 0.00000
|
||
|
47 7PZ 0.53810 0.00000 0.00000 0.00000 -0.05335
|
||
|
48 8D 0 -0.00883 0.00000 0.00000 0.00000 -0.00973
|
||
|
49 8D+1 0.00000 -0.01151 0.00000 0.00000 0.00000
|
||
|
50 8D-1 0.00000 0.00000 -0.00957 0.00000 0.00000
|
||
|
51 8D+2 0.00342 0.00000 0.00000 0.00000 0.05826
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.05818 0.00000
|
||
|
53 9D 0 0.62642 0.00000 0.00000 0.00000 -0.05652
|
||
|
54 9D+1 0.00000 -0.00545 0.00000 0.00000 0.00000
|
||
|
55 9D-1 0.00000 0.00000 -0.00495 0.00000 0.00000
|
||
|
56 9D+2 0.00010 0.00000 0.00000 0.00000 -0.01347
|
||
|
57 9D-2 0.00000 0.00000 0.00000 -0.01332 0.00000
|
||
|
58 10F 0 -0.52342 0.00000 0.00000 0.00000 0.01263
|
||
|
59 10F+1 0.00000 -0.05046 0.00000 0.00000 0.00000
|
||
|
60 10F-1 0.00000 0.00000 -0.04316 0.00000 0.00000
|
||
|
61 10F+2 0.06664 0.00000 0.00000 0.00000 0.99957
|
||
|
62 10F-2 0.00000 0.00000 0.00000 1.00218 0.00000
|
||
|
63 10F+3 0.00000 0.99866 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.99902 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
V V V V V
|
||
|
Eigenvalues -- 5.68759 5.73714 5.99070 6.61273 6.61391
|
||
|
1 1 Cl 1S 0.00000 0.00000 -0.01675 -0.00078 0.00000
|
||
|
2 2S 0.00000 0.00000 -0.87184 -0.02691 0.00000
|
||
|
3 3S 0.00000 0.00000 -1.25575 -0.04335 0.00000
|
||
|
4 4S 0.00000 0.00000 1.42356 0.04531 0.00000
|
||
|
5 5S 0.00000 0.00000 -0.70787 -0.04662 0.00000
|
||
|
6 6PX -0.02938 0.00000 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 -0.02929 0.00000 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.08034 0.00285 0.00000
|
||
|
9 7PX -0.22547 0.00000 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 -0.22351 0.00000 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 1.32079 0.06054 0.00000
|
||
|
12 8PX 0.13064 0.00000 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 0.12977 0.00000 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -0.45861 -0.01622 0.00000
|
||
|
15 9PX 0.03217 0.00000 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.03167 0.00000 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.36179 0.01971 0.00000
|
||
|
18 10D 0 0.00000 0.00000 -0.12609 -0.00644 0.00000
|
||
|
19 10D+1 0.01353 0.00000 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.01367 0.00000 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00119 -0.02840 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 -0.02841
|
||
|
23 11D 0 0.00000 0.00000 -0.76153 -0.03163 0.00000
|
||
|
24 11D+1 0.17770 0.00000 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 0.17700 0.00000 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 -0.00273 0.06730 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.06733
|
||
|
28 12F 0 0.00000 0.00000 0.53494 0.01524 0.00000
|
||
|
29 12F+1 -0.29508 0.00000 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 -0.29306 0.00000 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00418 -0.06746 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 -0.06751
|
||
|
33 12F+3 -0.00102 0.00000 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 -0.00087 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 0.00000 -0.17716 -0.00507 0.00000
|
||
|
36 2S 0.00000 0.00000 -0.48443 -0.02850 0.00000
|
||
|
37 3S 0.00000 0.00000 0.21821 0.00160 0.00000
|
||
|
38 4S 0.00000 0.00000 1.71803 0.09489 0.00000
|
||
|
39 5PX -0.07642 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00000 -0.07359 0.00000 0.00000 0.00000
|
||
|
41 5PZ 0.00000 0.00000 -0.53546 -0.01594 0.00000
|
||
|
42 6PX 0.10583 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6PY 0.00000 0.09804 0.00000 0.00000 0.00000
|
||
|
44 6PZ 0.00000 0.00000 1.08800 0.03304 0.00000
|
||
|
45 7PX 0.08818 0.00000 0.00000 0.00000 0.00000
|
||
|
46 7PY 0.00000 0.09003 0.00000 0.00000 0.00000
|
||
|
47 7PZ 0.00000 0.00000 0.61000 0.04296 0.00000
|
||
|
48 8D 0 0.00000 0.00000 0.47689 -0.02135 0.00000
|
||
|
49 8D+1 0.26959 0.00000 0.00000 0.00000 0.00000
|
||
|
50 8D-1 0.00000 0.26964 0.00000 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 -0.01287 1.16486 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 1.16527
|
||
|
53 9D 0 0.00000 0.00000 0.40784 0.04131 0.00000
|
||
|
54 9D+1 0.05206 0.00000 0.00000 0.00000 0.00000
|
||
|
55 9D-1 0.00000 0.05118 0.00000 0.00000 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00774 -0.60028 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 -0.60047
|
||
|
58 10F 0 0.00000 0.00000 0.80459 0.02096 0.00000
|
||
|
59 10F+1 0.99209 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-1 0.00000 0.99275 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.02742 -0.05619 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 -0.05641
|
||
|
63 10F+3 0.05081 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.04344 0.00000 0.00000 0.00000
|
||
|
61 62 63 64
|
||
|
V V V V
|
||
|
Eigenvalues -- 6.90095 6.96063 7.38487 8.73341
|
||
|
1 1 Cl 1S 0.00000 0.00000 -0.02612 -0.00998
|
||
|
2 2S 0.00000 0.00000 -0.77008 -0.36140
|
||
|
3 3S 0.00000 0.00000 -1.32045 -0.59930
|
||
|
4 4S 0.00000 0.00000 1.25114 0.44611
|
||
|
5 5S 0.00000 0.00000 -0.97226 1.39672
|
||
|
6 6PX 0.02476 0.00000 0.00000 0.00000
|
||
|
7 6PY 0.00000 0.02466 0.00000 0.00000
|
||
|
8 6PZ 0.00000 0.00000 0.07521 0.01338
|
||
|
9 7PX 0.23177 0.00000 0.00000 0.00000
|
||
|
10 7PY 0.00000 0.23113 0.00000 0.00000
|
||
|
11 7PZ 0.00000 0.00000 1.68847 -0.11891
|
||
|
12 8PX -0.11807 0.00000 0.00000 0.00000
|
||
|
13 8PY 0.00000 -0.11764 0.00000 0.00000
|
||
|
14 8PZ 0.00000 0.00000 -0.43760 -0.09542
|
||
|
15 9PX 0.07640 0.00000 0.00000 0.00000
|
||
|
16 9PY 0.00000 0.07626 0.00000 0.00000
|
||
|
17 9PZ 0.00000 0.00000 0.33076 -0.73954
|
||
|
18 10D 0 0.00000 0.00000 -0.20994 -0.04156
|
||
|
19 10D+1 0.03762 0.00000 0.00000 0.00000
|
||
|
20 10D-1 0.00000 0.03730 0.00000 0.00000
|
||
|
21 10D+2 0.00000 0.00000 0.00069 -0.00022
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 -0.81311 0.16165
|
||
|
24 11D+1 -0.33043 0.00000 0.00000 0.00000
|
||
|
25 11D-1 0.00000 -0.32969 0.00000 0.00000
|
||
|
26 11D+2 0.00000 0.00000 -0.00166 0.00056
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.42355 0.20040
|
||
|
29 12F+1 0.25172 0.00000 0.00000 0.00000
|
||
|
30 12F-1 0.00000 0.25096 0.00000 0.00000
|
||
|
31 12F+2 0.00000 0.00000 0.00179 -0.00047
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00007 0.00000 0.00000 0.00000
|
||
|
34 12F-3 0.00000 0.00007 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 0.00000 0.10380 1.28438
|
||
|
36 2S 0.00000 0.00000 0.01010 3.47492
|
||
|
37 3S 0.00000 0.00000 -0.41440 -2.46963
|
||
|
38 4S 0.00000 0.00000 1.87924 -2.76986
|
||
|
39 5PX 0.01832 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00000 0.01803 0.00000 0.00000
|
||
|
41 5PZ 0.00000 0.00000 -0.39524 -0.10871
|
||
|
42 6PX -0.02106 0.00000 0.00000 0.00000
|
||
|
43 6PY 0.00000 -0.01970 0.00000 0.00000
|
||
|
44 6PZ 0.00000 0.00000 0.87583 0.32568
|
||
|
45 7PX -0.22707 0.00000 0.00000 0.00000
|
||
|
46 7PY 0.00000 -0.22700 0.00000 0.00000
|
||
|
47 7PZ 0.00000 0.00000 1.06715 -0.94222
|
||
|
48 8D 0 0.00000 0.00000 -1.12656 0.24557
|
||
|
49 8D+1 1.16996 0.00000 0.00000 0.00000
|
||
|
50 8D-1 0.00000 1.16996 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 -0.02700 0.00499
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 1.40470 -0.26239
|
||
|
54 9D+1 -0.83609 0.00000 0.00000 0.00000
|
||
|
55 9D-1 0.00000 -0.83595 0.00000 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.01410 -0.00403
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.48486 0.01251
|
||
|
59 10F+1 -0.29665 0.00000 0.00000 0.00000
|
||
|
60 10F-1 0.00000 -0.29669 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00343 -0.00038
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 -0.00189 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 -0.00183 0.00000 0.00000
|
||
|
Alpha Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Cl 1S 1.08526
|
||
|
2 2S -0.29957 1.05514
|
||
|
3 3S 0.05438 -0.19881 0.38391
|
||
|
4 4S -0.01637 0.05419 0.04532 0.01200
|
||
|
5 5S 0.03283 -0.12344 0.24199 0.03171 0.18144
|
||
|
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 -0.00306 0.01502 -0.01802 -0.00700 -0.04098
|
||
|
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 0.00555 -0.02672 0.03851 0.01054 0.08764
|
||
|
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 0.00341 -0.01494 0.01950 0.00483 0.04202
|
||
|
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 0.00270 -0.01147 0.01874 0.00367 0.02767
|
||
|
18 10D 0 -0.00042 0.00235 -0.00074 -0.00088 -0.00947
|
||
|
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 -0.00002 0.00006 0.00008 0.00001 -0.00005
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00017 0.00154 -0.00299 -0.00121 -0.01002
|
||
|
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 0.00009 -0.00031 0.00060 0.00004 0.00006
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 -0.00019 0.00036 -0.00133 0.00015 0.00229
|
||
|
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 -0.00007 0.00025 -0.00059 -0.00006 -0.00021
|
||
|
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 O 1S 0.00063 -0.00189 0.00763 0.00107 0.00829
|
||
|
36 2S -0.00175 0.00653 -0.01827 -0.00454 -0.02322
|
||
|
37 3S -0.00077 0.00276 -0.00766 -0.00146 -0.00638
|
||
|
38 4S -0.00589 0.02030 -0.04653 -0.00596 -0.02461
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 5PZ 0.00314 -0.00733 0.02760 -0.00049 -0.02568
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6PZ 0.00405 -0.00944 0.03670 -0.00066 -0.03429
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 7PZ -0.00027 0.00449 0.00303 -0.00283 -0.03505
|
||
|
48 8D 0 0.00028 -0.00088 0.00236 0.00014 -0.00014
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 8D+2 -0.00001 0.00003 -0.00006 0.00000 -0.00002
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00077 -0.00234 0.00669 0.00027 -0.00175
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 9D+2 0.00006 -0.00022 0.00050 0.00007 0.00036
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00019 -0.00058 0.00134 0.00004 -0.00040
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00003 -0.00009 0.00028 0.00001 -0.00012
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 1.01723
|
||
|
7 6PY 0.00000 1.01876
|
||
|
8 6PZ 0.00000 0.00000 0.98001
|
||
|
9 7PX -0.15600 0.00000 0.00000 0.32874
|
||
|
10 7PY 0.00000 -0.15776 0.00000 0.00000 0.33233
|
||
|
11 7PZ 0.00000 0.00000 -0.07867 0.00000 0.00000
|
||
|
12 8PX -0.01383 0.00000 0.00000 0.15073 0.00000
|
||
|
13 8PY 0.00000 -0.01605 0.00000 0.00000 0.15409
|
||
|
14 8PZ 0.00000 0.00000 0.02608 0.00000 0.00000
|
||
|
15 9PX -0.08983 0.00000 0.00000 0.19927 0.00000
|
||
|
16 9PY 0.00000 -0.09094 0.00000 0.00000 0.20115
|
||
|
17 9PZ 0.00000 0.00000 -0.01720 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00881 0.00000 0.00000
|
||
|
19 10D+1 -0.00004 0.00000 0.00000 -0.00128 0.00000
|
||
|
20 10D-1 0.00000 -0.00188 0.00000 0.00000 0.00261
|
||
|
21 10D+2 0.00000 0.00000 0.00010 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.01043 0.00000 0.00000
|
||
|
24 11D+1 0.00278 0.00000 0.00000 -0.00479 0.00000
|
||
|
25 11D-1 0.00000 -0.00214 0.00000 0.00000 0.00609
|
||
|
26 11D+2 0.00000 0.00000 0.00030 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 -0.00334 0.00000 0.00000
|
||
|
29 12F+1 -0.00180 0.00000 0.00000 0.00405 0.00000
|
||
|
30 12F-1 0.00000 -0.00153 0.00000 0.00000 0.00347
|
||
|
31 12F+2 0.00000 0.00000 -0.00012 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 -0.00034 0.00000 0.00000 0.00081 0.00000
|
||
|
34 12F-3 0.00000 -0.00032 0.00000 0.00000 0.00076
|
||
|
35 2 O 1S 0.00000 0.00000 -0.00547 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.01435 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00220 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 -0.00458 0.00000 0.00000
|
||
|
39 5PX 0.01195 0.00000 0.00000 -0.03020 0.00000
|
||
|
40 5PY 0.00000 0.00886 0.00000 0.00000 -0.02346
|
||
|
41 5PZ 0.00000 0.00000 0.04553 0.00000 0.00000
|
||
|
42 6PX 0.01440 0.00000 0.00000 -0.03647 0.00000
|
||
|
43 6PY 0.00000 0.00981 0.00000 0.00000 -0.02640
|
||
|
44 6PZ 0.00000 0.00000 0.06018 0.00000 0.00000
|
||
|
45 7PX 0.01456 0.00000 0.00000 -0.03530 0.00000
|
||
|
46 7PY 0.00000 0.02240 0.00000 0.00000 -0.05274
|
||
|
47 7PZ 0.00000 0.00000 0.03868 0.00000 0.00000
|
||
|
48 8D 0 0.00000 0.00000 0.00155 0.00000 0.00000
|
||
|
49 8D+1 -0.00083 0.00000 0.00000 0.00179 0.00000
|
||
|
50 8D-1 0.00000 -0.00086 0.00000 0.00000 0.00186
|
||
|
51 8D+2 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 0.00588 0.00000 0.00000
|
||
|
54 9D+1 -0.00338 0.00000 0.00000 0.00742 0.00000
|
||
|
55 9D-1 0.00000 -0.00256 0.00000 0.00000 0.00560
|
||
|
56 9D+2 0.00000 0.00000 -0.00007 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00154 0.00000 0.00000
|
||
|
59 10F+1 -0.00084 0.00000 0.00000 0.00181 0.00000
|
||
|
60 10F-1 0.00000 -0.00054 0.00000 0.00000 0.00110
|
||
|
61 10F+2 0.00000 0.00000 0.00031 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00033 0.00000 0.00000 -0.00079 0.00000
|
||
|
64 10F-3 0.00000 0.00005 0.00000 0.00000 -0.00013
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.14341
|
||
|
12 8PX 0.00000 0.07264
|
||
|
13 8PY 0.00000 0.00000 0.07490
|
||
|
14 8PZ 0.06656 0.00000 0.00000 0.03511
|
||
|
15 9PX 0.00000 0.09164 0.00000 0.00000 0.12284
|
||
|
16 9PY 0.00000 0.00000 0.09353 0.00000 0.00000
|
||
|
17 9PZ 0.03709 0.00000 0.00000 0.01737 0.00000
|
||
|
18 10D 0 -0.01962 0.00000 0.00000 -0.00929 0.00000
|
||
|
19 10D+1 0.00000 -0.00063 0.00000 0.00000 0.00047
|
||
|
20 10D-1 0.00000 0.00000 0.00116 0.00000 0.00000
|
||
|
21 10D+2 -0.00022 0.00000 0.00000 -0.00010 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.01800 0.00000 0.00000 -0.00837 0.00000
|
||
|
24 11D+1 0.00000 -0.00218 0.00000 0.00000 -0.00136
|
||
|
25 11D-1 0.00000 0.00000 0.00286 0.00000 0.00000
|
||
|
26 11D+2 -0.00064 0.00000 0.00000 -0.00030 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00663 0.00000 0.00000 0.00312 0.00000
|
||
|
29 12F+1 0.00000 0.00187 0.00000 0.00000 0.00180
|
||
|
30 12F-1 0.00000 0.00000 0.00162 0.00000 0.00000
|
||
|
31 12F+2 0.00029 0.00000 0.00000 0.00014 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00037 0.00000 0.00000 0.00049
|
||
|
34 12F-3 0.00000 0.00000 0.00035 0.00000 0.00000
|
||
|
35 2 O 1S 0.00542 0.00000 0.00000 0.00435 0.00000
|
||
|
36 2S -0.01689 0.00000 0.00000 -0.01049 0.00000
|
||
|
37 3S -0.00111 0.00000 0.00000 -0.00123 0.00000
|
||
|
38 4S 0.01315 0.00000 0.00000 0.00407 0.00000
|
||
|
39 5PX 0.00000 -0.01389 0.00000 0.00000 -0.03560
|
||
|
40 5PY 0.00000 0.00000 -0.01092 0.00000 0.00000
|
||
|
41 5PZ -0.09340 0.00000 0.00000 -0.04317 0.00000
|
||
|
42 6PX 0.00000 -0.01677 0.00000 0.00000 -0.04456
|
||
|
43 6PY 0.00000 0.00000 -0.01228 0.00000 0.00000
|
||
|
44 6PZ -0.12419 0.00000 0.00000 -0.05751 0.00000
|
||
|
45 7PX 0.00000 -0.01623 0.00000 0.00000 -0.03590
|
||
|
46 7PY 0.00000 0.00000 -0.02452 0.00000 0.00000
|
||
|
47 7PZ -0.08236 0.00000 0.00000 -0.03820 0.00000
|
||
|
48 8D 0 -0.00335 0.00000 0.00000 -0.00156 0.00000
|
||
|
49 8D+1 0.00000 0.00082 0.00000 0.00000 0.00089
|
||
|
50 8D-1 0.00000 0.00000 0.00087 0.00000 0.00000
|
||
|
51 8D+2 0.00003 0.00000 0.00000 0.00002 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 -0.01245 0.00000 0.00000 -0.00581 0.00000
|
||
|
54 9D+1 0.00000 0.00342 0.00000 0.00000 0.00347
|
||
|
55 9D-1 0.00000 0.00000 0.00261 0.00000 0.00000
|
||
|
56 9D+2 0.00011 0.00000 0.00000 0.00006 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 -0.00258 0.00000 0.00000 -0.00119 0.00000
|
||
|
59 10F+1 0.00000 0.00083 0.00000 0.00000 0.00102
|
||
|
60 10F-1 0.00000 0.00000 0.00051 0.00000 0.00000
|
||
|
61 10F+2 -0.00064 0.00000 0.00000 -0.00029 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 -0.00036 0.00000 0.00000 -0.00075
|
||
|
64 10F-3 0.00000 0.00000 -0.00006 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.12438
|
||
|
17 9PZ 0.00000 0.01011
|
||
|
18 10D 0 0.00000 -0.00473 0.00294
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00078
|
||
|
20 10D-1 0.00313 0.00000 0.00000 0.00000 0.00095
|
||
|
21 10D+2 0.00000 -0.00005 0.00004 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.00442 0.00264 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00097 0.00000
|
||
|
25 11D-1 0.00574 0.00000 0.00000 0.00000 0.00128
|
||
|
26 11D+2 0.00000 -0.00014 0.00010 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00153 -0.00104 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 -0.00042 0.00000
|
||
|
30 12F-1 0.00130 0.00000 0.00000 0.00000 -0.00045
|
||
|
31 12F+2 0.00000 0.00006 -0.00005 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 0.00045 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 -0.00153 -0.00369 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00486 0.00983 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00227 0.00223 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00883 0.00290 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 -0.01058 0.00000
|
||
|
40 5PY -0.03336 0.00000 0.00000 0.00000 -0.01164
|
||
|
41 5PZ 0.00000 -0.02415 0.01246 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 -0.01374 0.00000
|
||
|
43 6PY -0.04042 0.00000 0.00000 0.00000 -0.01482
|
||
|
44 6PZ 0.00000 -0.03182 0.01680 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 -0.00883 0.00000
|
||
|
46 7PY -0.05005 0.00000 0.00000 0.00000 -0.01125
|
||
|
47 7PZ 0.00000 -0.02191 0.01064 0.00000 0.00000
|
||
|
48 8D 0 0.00000 -0.00080 0.00049 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 -0.00013 0.00000
|
||
|
50 8D-1 0.00091 0.00000 0.00000 0.00000 -0.00012
|
||
|
51 8D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 -0.00298 0.00183 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 -0.00066 0.00000
|
||
|
55 9D-1 0.00221 0.00000 0.00000 0.00000 -0.00066
|
||
|
56 9D+2 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 -0.00060 0.00040 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 -0.00006 0.00000
|
||
|
60 10F-1 0.00038 0.00000 0.00000 0.00000 -0.00016
|
||
|
61 10F+2 0.00000 -0.00016 0.00009 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 -0.00016 0.00000
|
||
|
64 10F-3 -0.00023 0.00000 0.00000 0.00000 -0.00009
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00003 0.00000 0.00239
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00125
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00173
|
||
|
26 11D+2 0.00000 0.00000 0.00009 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 -0.00001 0.00000 -0.00092 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 -0.00056 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00057
|
||
|
31 12F+2 0.00000 0.00000 -0.00004 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 -0.00001 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
35 2 O 1S -0.00006 0.00000 -0.00267 0.00000 0.00000
|
||
|
36 2S 0.00016 0.00000 0.00818 0.00000 0.00000
|
||
|
37 3S 0.00004 0.00000 0.00185 0.00000 0.00000
|
||
|
38 4S 0.00006 0.00000 0.00234 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 -0.01274 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 -0.01552
|
||
|
41 5PZ 0.00014 0.00000 0.01120 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 -0.01658 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 -0.01974
|
||
|
44 6PZ 0.00020 0.00000 0.01508 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 -0.01054 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 -0.01524
|
||
|
47 7PZ 0.00012 0.00000 0.00970 0.00000 0.00000
|
||
|
48 8D 0 0.00001 0.00000 0.00043 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 -0.00018 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00014
|
||
|
51 8D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00002 0.00000 0.00162 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 -0.00089 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00083
|
||
|
56 9D+2 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00035 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 -0.00009 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 -0.00020
|
||
|
61 10F+2 0.00000 0.00000 0.00008 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 -0.00019 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 -0.00012
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 12F 0 -0.00004 0.00000 0.00038
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00026
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00028
|
||
|
31 12F+2 0.00000 0.00000 0.00002 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 0.00001 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
35 2 O 1S -0.00005 0.00000 0.00128 0.00000 0.00000
|
||
|
36 2S 0.00017 0.00000 -0.00443 0.00000 0.00000
|
||
|
37 3S 0.00002 0.00000 -0.00107 0.00000 0.00000
|
||
|
38 4S -0.00008 0.00000 -0.00158 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00521 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00564
|
||
|
41 5PZ 0.00051 0.00000 -0.00429 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.00679 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 0.00723
|
||
|
44 6PZ 0.00069 0.00000 -0.00581 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.00424 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 0.00501
|
||
|
47 7PZ 0.00041 0.00000 -0.00356 0.00000 0.00000
|
||
|
48 8D 0 0.00002 0.00000 -0.00018 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00009 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00009
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00008 0.00000 -0.00066 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00042 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00042
|
||
|
56 9D+2 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00002 0.00000 -0.00015 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00005 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00010
|
||
|
61 10F+2 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00008 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
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 O 1S -0.00003 0.00000 0.00000 0.00000 1.00286
|
||
|
36 2S 0.00006 0.00000 0.00000 0.00000 -0.12950
|
||
|
37 3S 0.00003 0.00000 0.00000 0.00000 0.00785
|
||
|
38 4S 0.00016 0.00000 0.00000 0.00000 -0.08083
|
||
|
39 5PX 0.00000 0.00000 -0.00009 0.00000 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
41 5PZ -0.00029 0.00000 0.00000 0.00000 0.01356
|
||
|
42 6PX 0.00000 0.00000 -0.00011 0.00000 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
44 6PZ -0.00039 0.00000 0.00000 0.00000 0.01058
|
||
|
45 7PX 0.00000 0.00000 -0.00010 0.00000 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 -0.00006 0.00000
|
||
|
47 7PZ -0.00022 0.00000 0.00000 0.00000 0.01203
|
||
|
48 8D 0 -0.00001 0.00000 0.00000 0.00000 -0.00003
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00007
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 -0.00004 0.00000 0.00000 0.00000 -0.00093
|
||
|
54 9D+1 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00033
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 -0.00001 0.00000 0.00000 0.00000 -0.00045
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00009
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 2S 0.30730
|
||
|
37 3S 0.08604 0.02627
|
||
|
38 4S 0.21091 0.06045 0.15353
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.15026
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.14241
|
||
|
41 5PZ -0.02957 -0.01117 -0.04232 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.19481 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 0.18142
|
||
|
44 6PZ -0.02995 -0.01239 -0.04983 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.12692 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 0.13687
|
||
|
47 7PZ -0.02891 -0.01050 -0.03697 0.00000 0.00000
|
||
|
48 8D 0 0.00006 -0.00010 -0.00089 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00152 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00150
|
||
|
51 8D+2 -0.00020 -0.00006 -0.00013 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00137 -0.00005 -0.00230 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00807 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00827
|
||
|
56 9D+2 -0.00120 -0.00035 -0.00086 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00097 0.00018 0.00000 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00050 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00202
|
||
|
61 10F+2 -0.00023 -0.00009 -0.00032 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00237 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00111
|
||
|
41 42 43 44 45
|
||
|
41 5PZ 0.07320
|
||
|
42 6PX 0.00000 0.25258
|
||
|
43 6PY 0.00000 0.00000 0.23116
|
||
|
44 6PZ 0.09615 0.00000 0.00000 0.12657
|
||
|
45 7PX 0.00000 0.16446 0.00000 0.00000 0.10750
|
||
|
46 7PY 0.00000 0.00000 0.17404 0.00000 0.00000
|
||
|
47 7PZ 0.06200 0.00000 0.00000 0.08129 0.00000
|
||
|
48 8D 0 0.00267 0.00000 0.00000 0.00354 0.00000
|
||
|
49 8D+1 0.00000 0.00198 0.00000 0.00000 0.00122
|
||
|
50 8D-1 0.00000 0.00000 0.00193 0.00000 0.00000
|
||
|
51 8D+2 -0.00001 0.00000 0.00000 -0.00002 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00949 0.00000 0.00000 0.01264 0.00000
|
||
|
54 9D+1 0.00000 0.01054 0.00000 0.00000 0.00654
|
||
|
55 9D-1 0.00000 0.00000 0.01061 0.00000 0.00000
|
||
|
56 9D+2 0.00014 0.00000 0.00000 0.00016 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00187 0.00000 0.00000 0.00251 0.00000
|
||
|
59 10F+1 0.00000 0.00067 0.00000 0.00000 0.00037
|
||
|
60 10F-1 0.00000 0.00000 0.00259 0.00000 0.00000
|
||
|
61 10F+2 0.00051 0.00000 0.00000 0.00067 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00307 0.00000 0.00000 0.00201
|
||
|
64 10F-3 0.00000 0.00000 0.00142 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 7PY 0.13432
|
||
|
47 7PZ 0.00000 0.05369
|
||
|
48 8D 0 0.00000 0.00217 0.00011
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00003
|
||
|
50 8D-1 0.00125 0.00000 0.00000 0.00000 0.00003
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00780 0.00038 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00014 0.00000
|
||
|
55 9D-1 0.00731 0.00000 0.00000 0.00000 0.00013
|
||
|
56 9D+2 0.00000 0.00011 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00152 0.00008 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
60 10F-1 0.00181 0.00000 0.00000 0.00000 0.00003
|
||
|
61 10F+2 0.00000 0.00043 0.00002 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
64 10F-3 0.00106 0.00000 0.00000 0.00000 0.00001
|
||
|
51 52 53 54 55
|
||
|
51 8D+2 0.00000
|
||
|
52 8D-2 0.00000 0.00000
|
||
|
53 9D 0 -0.00001 0.00000 0.00135
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00069
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00063
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00028 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00008 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00015
|
||
|
61 10F+2 0.00000 0.00000 0.00007 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00012 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00007
|
||
|
56 57 58 59 60
|
||
|
56 9D+2 0.00001
|
||
|
57 9D-2 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00006
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00001
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
61 10F+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
61 62 63 64
|
||
|
61 10F+2 0.00000
|
||
|
62 10F-2 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00004
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00001
|
||
|
Beta Density Matrix:
|
||
|
1 2 3 4 5
|
||
|
1 1 Cl 1S 1.08526
|
||
|
2 2S -0.29957 1.05514
|
||
|
3 3S 0.05438 -0.19881 0.38391
|
||
|
4 4S -0.01637 0.05419 0.04532 0.01200
|
||
|
5 5S 0.03283 -0.12344 0.24199 0.03171 0.18144
|
||
|
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 -0.00306 0.01502 -0.01802 -0.00700 -0.04098
|
||
|
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 0.00555 -0.02672 0.03851 0.01054 0.08764
|
||
|
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 0.00341 -0.01494 0.01950 0.00483 0.04202
|
||
|
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 0.00270 -0.01147 0.01874 0.00367 0.02767
|
||
|
18 10D 0 -0.00042 0.00235 -0.00074 -0.00088 -0.00947
|
||
|
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 -0.00002 0.00006 0.00008 0.00001 -0.00005
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.00017 0.00154 -0.00299 -0.00121 -0.01002
|
||
|
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 0.00009 -0.00031 0.00060 0.00004 0.00006
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 -0.00019 0.00036 -0.00133 0.00015 0.00229
|
||
|
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 -0.00007 0.00025 -0.00059 -0.00006 -0.00021
|
||
|
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 O 1S 0.00063 -0.00189 0.00763 0.00107 0.00829
|
||
|
36 2S -0.00175 0.00653 -0.01827 -0.00454 -0.02322
|
||
|
37 3S -0.00077 0.00276 -0.00766 -0.00146 -0.00638
|
||
|
38 4S -0.00589 0.02030 -0.04653 -0.00596 -0.02461
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 5PZ 0.00314 -0.00733 0.02760 -0.00049 -0.02568
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6PZ 0.00405 -0.00944 0.03670 -0.00066 -0.03429
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 7PZ -0.00027 0.00449 0.00303 -0.00283 -0.03505
|
||
|
48 8D 0 0.00028 -0.00088 0.00236 0.00014 -0.00014
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 8D+2 -0.00001 0.00003 -0.00006 0.00000 -0.00002
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00077 -0.00234 0.00669 0.00027 -0.00175
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 9D+2 0.00006 -0.00022 0.00050 0.00007 0.00036
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00019 -0.00058 0.00134 0.00004 -0.00040
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00003 -0.00009 0.00028 0.00001 -0.00012
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 1.00980
|
||
|
7 6PY 0.00000 1.01876
|
||
|
8 6PZ 0.00000 0.00000 0.98001
|
||
|
9 7PX -0.13898 0.00000 0.00000 0.28970
|
||
|
10 7PY 0.00000 -0.15776 0.00000 0.00000 0.33233
|
||
|
11 7PZ 0.00000 0.00000 -0.07867 0.00000 0.00000
|
||
|
12 8PX -0.00601 0.00000 0.00000 0.13279 0.00000
|
||
|
13 8PY 0.00000 -0.01605 0.00000 0.00000 0.15409
|
||
|
14 8PZ 0.00000 0.00000 0.02608 0.00000 0.00000
|
||
|
15 9PX -0.07587 0.00000 0.00000 0.16725 0.00000
|
||
|
16 9PY 0.00000 -0.09094 0.00000 0.00000 0.20115
|
||
|
17 9PZ 0.00000 0.00000 -0.01720 0.00000 0.00000
|
||
|
18 10D 0 0.00000 0.00000 0.00881 0.00000 0.00000
|
||
|
19 10D+1 0.00214 0.00000 0.00000 -0.00630 0.00000
|
||
|
20 10D-1 0.00000 -0.00188 0.00000 0.00000 0.00261
|
||
|
21 10D+2 0.00000 0.00000 0.00010 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 0.00000 0.01043 0.00000 0.00000
|
||
|
24 11D+1 0.00531 0.00000 0.00000 -0.01059 0.00000
|
||
|
25 11D-1 0.00000 -0.00214 0.00000 0.00000 0.00609
|
||
|
26 11D+2 0.00000 0.00000 0.00030 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 -0.00334 0.00000 0.00000
|
||
|
29 12F+1 -0.00277 0.00000 0.00000 0.00626 0.00000
|
||
|
30 12F-1 0.00000 -0.00153 0.00000 0.00000 0.00347
|
||
|
31 12F+2 0.00000 0.00000 -0.00012 0.00000 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 -0.00030 0.00000 0.00000 0.00070 0.00000
|
||
|
34 12F-3 0.00000 -0.00032 0.00000 0.00000 0.00076
|
||
|
35 2 O 1S 0.00000 0.00000 -0.00547 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.01435 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00220 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 -0.00458 0.00000 0.00000
|
||
|
39 5PX -0.02067 0.00000 0.00000 0.04462 0.00000
|
||
|
40 5PY 0.00000 0.00886 0.00000 0.00000 -0.02346
|
||
|
41 5PZ 0.00000 0.00000 0.04553 0.00000 0.00000
|
||
|
42 6PX -0.02780 0.00000 0.00000 0.06032 0.00000
|
||
|
43 6PY 0.00000 0.00981 0.00000 0.00000 -0.02640
|
||
|
44 6PZ 0.00000 0.00000 0.06018 0.00000 0.00000
|
||
|
45 7PX -0.01331 0.00000 0.00000 0.02862 0.00000
|
||
|
46 7PY 0.00000 0.02240 0.00000 0.00000 -0.05274
|
||
|
47 7PZ 0.00000 0.00000 0.03868 0.00000 0.00000
|
||
|
48 8D 0 0.00000 0.00000 0.00155 0.00000 0.00000
|
||
|
49 8D+1 -0.00109 0.00000 0.00000 0.00239 0.00000
|
||
|
50 8D-1 0.00000 -0.00086 0.00000 0.00000 0.00186
|
||
|
51 8D+2 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 0.00588 0.00000 0.00000
|
||
|
54 9D+1 -0.00484 0.00000 0.00000 0.01077 0.00000
|
||
|
55 9D-1 0.00000 -0.00256 0.00000 0.00000 0.00560
|
||
|
56 9D+2 0.00000 0.00000 -0.00007 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00154 0.00000 0.00000
|
||
|
59 10F+1 -0.00089 0.00000 0.00000 0.00192 0.00000
|
||
|
60 10F-1 0.00000 -0.00054 0.00000 0.00000 0.00110
|
||
|
61 10F+2 0.00000 0.00000 0.00031 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 -0.00019 0.00000 0.00000 0.00041 0.00000
|
||
|
64 10F-3 0.00000 0.00005 0.00000 0.00000 -0.00013
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.14341
|
||
|
12 8PX 0.00000 0.06439
|
||
|
13 8PY 0.00000 0.00000 0.07490
|
||
|
14 8PZ 0.06656 0.00000 0.00000 0.03511
|
||
|
15 9PX 0.00000 0.07693 0.00000 0.00000 0.09658
|
||
|
16 9PY 0.00000 0.00000 0.09353 0.00000 0.00000
|
||
|
17 9PZ 0.03709 0.00000 0.00000 0.01737 0.00000
|
||
|
18 10D 0 -0.01962 0.00000 0.00000 -0.00929 0.00000
|
||
|
19 10D+1 0.00000 -0.00294 0.00000 0.00000 -0.00364
|
||
|
20 10D-1 0.00000 0.00000 0.00116 0.00000 0.00000
|
||
|
21 10D+2 -0.00022 0.00000 0.00000 -0.00010 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 -0.01800 0.00000 0.00000 -0.00837 0.00000
|
||
|
24 11D+1 0.00000 -0.00484 0.00000 0.00000 -0.00611
|
||
|
25 11D-1 0.00000 0.00000 0.00286 0.00000 0.00000
|
||
|
26 11D+2 -0.00064 0.00000 0.00000 -0.00030 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00663 0.00000 0.00000 0.00312 0.00000
|
||
|
29 12F+1 0.00000 0.00288 0.00000 0.00000 0.00362
|
||
|
30 12F-1 0.00000 0.00000 0.00162 0.00000 0.00000
|
||
|
31 12F+2 0.00029 0.00000 0.00000 0.00014 0.00000
|
||
|
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
33 12F+3 0.00000 0.00032 0.00000 0.00000 0.00040
|
||
|
34 12F-3 0.00000 0.00000 0.00035 0.00000 0.00000
|
||
|
35 2 O 1S 0.00542 0.00000 0.00000 0.00435 0.00000
|
||
|
36 2S -0.01689 0.00000 0.00000 -0.01049 0.00000
|
||
|
37 3S -0.00111 0.00000 0.00000 -0.00123 0.00000
|
||
|
38 4S 0.01315 0.00000 0.00000 0.00407 0.00000
|
||
|
39 5PX 0.00000 0.02050 0.00000 0.00000 0.02576
|
||
|
40 5PY 0.00000 0.00000 -0.01092 0.00000 0.00000
|
||
|
41 5PZ -0.09340 0.00000 0.00000 -0.04317 0.00000
|
||
|
42 6PX 0.00000 0.02772 0.00000 0.00000 0.03483
|
||
|
43 6PY 0.00000 0.00000 -0.01228 0.00000 0.00000
|
||
|
44 6PZ -0.12419 0.00000 0.00000 -0.05751 0.00000
|
||
|
45 7PX 0.00000 0.01314 0.00000 0.00000 0.01652
|
||
|
46 7PY 0.00000 0.00000 -0.02452 0.00000 0.00000
|
||
|
47 7PZ -0.08236 0.00000 0.00000 -0.03820 0.00000
|
||
|
48 8D 0 -0.00335 0.00000 0.00000 -0.00156 0.00000
|
||
|
49 8D+1 0.00000 0.00110 0.00000 0.00000 0.00138
|
||
|
50 8D-1 0.00000 0.00000 0.00087 0.00000 0.00000
|
||
|
51 8D+2 0.00003 0.00000 0.00000 0.00002 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 -0.01245 0.00000 0.00000 -0.00581 0.00000
|
||
|
54 9D+1 0.00000 0.00496 0.00000 0.00000 0.00622
|
||
|
55 9D-1 0.00000 0.00000 0.00261 0.00000 0.00000
|
||
|
56 9D+2 0.00011 0.00000 0.00000 0.00006 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 -0.00258 0.00000 0.00000 -0.00119 0.00000
|
||
|
59 10F+1 0.00000 0.00088 0.00000 0.00000 0.00111
|
||
|
60 10F-1 0.00000 0.00000 0.00051 0.00000 0.00000
|
||
|
61 10F+2 -0.00064 0.00000 0.00000 -0.00029 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00019 0.00000 0.00000 0.00024
|
||
|
64 10F-3 0.00000 0.00000 -0.00006 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.12438
|
||
|
17 9PZ 0.00000 0.01011
|
||
|
18 10D 0 0.00000 -0.00473 0.00294
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00014
|
||
|
20 10D-1 0.00313 0.00000 0.00000 0.00000 0.00095
|
||
|
21 10D+2 0.00000 -0.00005 0.00004 0.00000 0.00000
|
||
|
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
23 11D 0 0.00000 -0.00442 0.00264 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00023 0.00000
|
||
|
25 11D-1 0.00574 0.00000 0.00000 0.00000 0.00128
|
||
|
26 11D+2 0.00000 -0.00014 0.00010 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00153 -0.00104 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 -0.00014 0.00000
|
||
|
30 12F-1 0.00130 0.00000 0.00000 0.00000 -0.00045
|
||
|
31 12F+2 0.00000 0.00006 -0.00005 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 -0.00002 0.00000
|
||
|
34 12F-3 0.00045 0.00000 0.00000 0.00000 0.00000
|
||
|
35 2 O 1S 0.00000 -0.00153 -0.00369 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00486 0.00983 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00227 0.00223 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00883 0.00290 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 -0.00097 0.00000
|
||
|
40 5PY -0.03336 0.00000 0.00000 0.00000 -0.01164
|
||
|
41 5PZ 0.00000 -0.02415 0.01246 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 -0.00131 0.00000
|
||
|
43 6PY -0.04042 0.00000 0.00000 0.00000 -0.01482
|
||
|
44 6PZ 0.00000 -0.03182 0.01680 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 -0.00062 0.00000
|
||
|
46 7PY -0.05005 0.00000 0.00000 0.00000 -0.01125
|
||
|
47 7PZ 0.00000 -0.02191 0.01064 0.00000 0.00000
|
||
|
48 8D 0 0.00000 -0.00080 0.00049 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 -0.00005 0.00000
|
||
|
50 8D-1 0.00091 0.00000 0.00000 0.00000 -0.00012
|
||
|
51 8D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 -0.00298 0.00183 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 -0.00023 0.00000
|
||
|
55 9D-1 0.00221 0.00000 0.00000 0.00000 -0.00066
|
||
|
56 9D+2 0.00000 0.00000 -0.00004 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 -0.00060 0.00040 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 -0.00004 0.00000
|
||
|
60 10F-1 0.00038 0.00000 0.00000 0.00000 -0.00016
|
||
|
61 10F+2 0.00000 -0.00016 0.00009 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 -0.00001 0.00000
|
||
|
64 10F-3 -0.00023 0.00000 0.00000 0.00000 -0.00009
|
||
|
21 22 23 24 25
|
||
|
21 10D+2 0.00000
|
||
|
22 10D-2 0.00000 0.00000
|
||
|
23 11D 0 0.00003 0.00000 0.00239
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00039
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00173
|
||
|
26 11D+2 0.00000 0.00000 0.00009 0.00000 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 -0.00001 0.00000 -0.00092 0.00000 0.00000
|
||
|
29 12F+1 0.00000 0.00000 0.00000 -0.00023 0.00000
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00057
|
||
|
31 12F+2 0.00000 0.00000 -0.00004 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 -0.00003 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
35 2 O 1S -0.00006 0.00000 -0.00267 0.00000 0.00000
|
||
|
36 2S 0.00016 0.00000 0.00818 0.00000 0.00000
|
||
|
37 3S 0.00004 0.00000 0.00185 0.00000 0.00000
|
||
|
38 4S 0.00006 0.00000 0.00234 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 -0.00163 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 -0.01552
|
||
|
41 5PZ 0.00014 0.00000 0.01120 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 -0.00220 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 -0.01974
|
||
|
44 6PZ 0.00020 0.00000 0.01508 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 -0.00105 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 -0.01524
|
||
|
47 7PZ 0.00012 0.00000 0.00970 0.00000 0.00000
|
||
|
48 8D 0 0.00001 0.00000 0.00043 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 -0.00009 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 -0.00014
|
||
|
51 8D+2 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00002 0.00000 0.00162 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 -0.00039 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 -0.00083
|
||
|
56 9D+2 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00035 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 -0.00007 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 -0.00020
|
||
|
61 10F+2 0.00000 0.00000 0.00008 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 -0.00002 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 -0.00012
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00000
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 12F 0 -0.00004 0.00000 0.00038
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00014
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00028
|
||
|
31 12F+2 0.00000 0.00000 0.00002 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 0.00002 0.00000
|
||
|
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
35 2 O 1S -0.00005 0.00000 0.00128 0.00000 0.00000
|
||
|
36 2S 0.00017 0.00000 -0.00443 0.00000 0.00000
|
||
|
37 3S 0.00002 0.00000 -0.00107 0.00000 0.00000
|
||
|
38 4S -0.00008 0.00000 -0.00158 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00096 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00564
|
||
|
41 5PZ 0.00051 0.00000 -0.00429 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.00130 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 0.00723
|
||
|
44 6PZ 0.00069 0.00000 -0.00581 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.00062 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 0.00501
|
||
|
47 7PZ 0.00041 0.00000 -0.00356 0.00000 0.00000
|
||
|
48 8D 0 0.00002 0.00000 -0.00018 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00005 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00009
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00008 0.00000 -0.00066 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00023 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00042
|
||
|
56 9D+2 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00002 0.00000 -0.00015 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00004 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00010
|
||
|
61 10F+2 0.00000 0.00000 -0.00003 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
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 O 1S -0.00003 0.00000 0.00000 0.00000 1.00286
|
||
|
36 2S 0.00006 0.00000 0.00000 0.00000 -0.12950
|
||
|
37 3S 0.00003 0.00000 0.00000 0.00000 0.00785
|
||
|
38 4S 0.00016 0.00000 0.00000 0.00000 -0.08083
|
||
|
39 5PX 0.00000 0.00000 0.00011 0.00000 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
41 5PZ -0.00029 0.00000 0.00000 0.00000 0.01356
|
||
|
42 6PX 0.00000 0.00000 0.00015 0.00000 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
44 6PZ -0.00039 0.00000 0.00000 0.00000 0.01058
|
||
|
45 7PX 0.00000 0.00000 0.00007 0.00000 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 -0.00006 0.00000
|
||
|
47 7PZ -0.00022 0.00000 0.00000 0.00000 0.01203
|
||
|
48 8D 0 -0.00001 0.00000 0.00000 0.00000 -0.00003
|
||
|
49 8D+1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 -0.00007
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 -0.00004 0.00000 0.00000 0.00000 -0.00093
|
||
|
54 9D+1 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00033
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 -0.00001 0.00000 0.00000 0.00000 -0.00045
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00009
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 2S 0.30730
|
||
|
37 3S 0.08604 0.02627
|
||
|
38 4S 0.21091 0.06045 0.15353
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00687
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.14241
|
||
|
41 5PZ -0.02957 -0.01117 -0.04232 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.00929 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 0.18142
|
||
|
44 6PZ -0.02995 -0.01239 -0.04983 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.00441 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 0.13687
|
||
|
47 7PZ -0.02891 -0.01050 -0.03697 0.00000 0.00000
|
||
|
48 8D 0 0.00006 -0.00010 -0.00089 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00037 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00150
|
||
|
51 8D+2 -0.00020 -0.00006 -0.00013 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00137 -0.00005 -0.00230 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00166 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00827
|
||
|
56 9D+2 -0.00120 -0.00035 -0.00086 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00097 0.00018 0.00000 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00030 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00202
|
||
|
61 10F+2 -0.00023 -0.00009 -0.00032 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00006 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00111
|
||
|
41 42 43 44 45
|
||
|
41 5PZ 0.07320
|
||
|
42 6PX 0.00000 0.01256
|
||
|
43 6PY 0.00000 0.00000 0.23116
|
||
|
44 6PZ 0.09615 0.00000 0.00000 0.12657
|
||
|
45 7PX 0.00000 0.00596 0.00000 0.00000 0.00283
|
||
|
46 7PY 0.00000 0.00000 0.17404 0.00000 0.00000
|
||
|
47 7PZ 0.06200 0.00000 0.00000 0.08129 0.00000
|
||
|
48 8D 0 0.00267 0.00000 0.00000 0.00354 0.00000
|
||
|
49 8D+1 0.00000 0.00050 0.00000 0.00000 0.00024
|
||
|
50 8D-1 0.00000 0.00000 0.00193 0.00000 0.00000
|
||
|
51 8D+2 -0.00001 0.00000 0.00000 -0.00002 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00949 0.00000 0.00000 0.01264 0.00000
|
||
|
54 9D+1 0.00000 0.00224 0.00000 0.00000 0.00106
|
||
|
55 9D-1 0.00000 0.00000 0.01061 0.00000 0.00000
|
||
|
56 9D+2 0.00014 0.00000 0.00000 0.00016 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00187 0.00000 0.00000 0.00251 0.00000
|
||
|
59 10F+1 0.00000 0.00040 0.00000 0.00000 0.00019
|
||
|
60 10F-1 0.00000 0.00000 0.00259 0.00000 0.00000
|
||
|
61 10F+2 0.00051 0.00000 0.00000 0.00067 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00009 0.00000 0.00000 0.00004
|
||
|
64 10F-3 0.00000 0.00000 0.00142 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 7PY 0.13432
|
||
|
47 7PZ 0.00000 0.05369
|
||
|
48 8D 0 0.00000 0.00217 0.00011
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00002
|
||
|
50 8D-1 0.00125 0.00000 0.00000 0.00000 0.00003
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00780 0.00038 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00009 0.00000
|
||
|
55 9D-1 0.00731 0.00000 0.00000 0.00000 0.00013
|
||
|
56 9D+2 0.00000 0.00011 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00152 0.00008 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
60 10F-1 0.00181 0.00000 0.00000 0.00000 0.00003
|
||
|
61 10F+2 0.00000 0.00043 0.00002 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00106 0.00000 0.00000 0.00000 0.00001
|
||
|
51 52 53 54 55
|
||
|
51 8D+2 0.00000
|
||
|
52 8D-2 0.00000 0.00000
|
||
|
53 9D 0 -0.00001 0.00000 0.00135
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00040
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00063
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00028 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00007 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00015
|
||
|
61 10F+2 0.00000 0.00000 0.00007 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00007
|
||
|
56 57 58 59 60
|
||
|
56 9D+2 0.00001
|
||
|
57 9D-2 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00006
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00001
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
61 10F+2 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
61 62 63 64
|
||
|
61 10F+2 0.00000
|
||
|
62 10F-2 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00001
|
||
|
Full Mulliken population analysis:
|
||
|
1 2 3 4 5
|
||
|
1 1 Cl 1S 2.17053
|
||
|
2 2S -0.16387 2.11028
|
||
|
3 3S -0.00443 -0.06024 0.76781
|
||
|
4 4S -0.00475 0.08045 0.06263 0.02400
|
||
|
5 5S 0.00258 -0.06526 0.41386 0.03709 0.36289
|
||
|
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 O 1S 0.00000 0.00000 0.00010 0.00000 0.00044
|
||
|
36 2S 0.00000 0.00005 -0.00382 -0.00025 -0.01016
|
||
|
37 3S 0.00000 0.00000 -0.00055 -0.00001 -0.00138
|
||
|
38 4S -0.00007 0.00185 -0.02325 -0.00149 -0.01996
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 5PZ 0.00000 0.00000 0.00186 0.00000 -0.00239
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6PZ 0.00001 -0.00025 0.01315 -0.00009 -0.01333
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 7PZ -0.00001 0.00121 0.00290 -0.00178 -0.03598
|
||
|
48 8D 0 0.00000 0.00000 0.00015 0.00000 -0.00001
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00001 -0.00020 0.00286 0.00008 -0.00042
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00014 0.00000 -0.00001
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
6 7 8 9 10
|
||
|
6 6PX 2.02703
|
||
|
7 6PY 0.00000 2.03752
|
||
|
8 6PZ 0.00000 0.00000 1.96003
|
||
|
9 7PX -0.04577 0.00000 0.00000 0.61844
|
||
|
10 7PY 0.00000 -0.04896 0.00000 0.00000 0.66467
|
||
|
11 7PZ 0.00000 0.00000 -0.02441 0.00000 0.00000
|
||
|
12 8PX -0.00905 0.00000 0.00000 0.20957 0.00000
|
||
|
13 8PY 0.00000 -0.01463 0.00000 0.00000 0.22780
|
||
|
14 8PZ 0.00000 0.00000 0.02378 0.00000 0.00000
|
||
|
15 9PX -0.00939 0.00000 0.00000 0.25976 0.00000
|
||
|
16 9PY 0.00000 -0.01031 0.00000 0.00000 0.28512
|
||
|
17 9PZ 0.00000 0.00000 -0.00195 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 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 -0.00013 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00020 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00026 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 -0.00086
|
||
|
41 5PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
42 6PX -0.00002 0.00000 0.00000 0.00222 0.00000
|
||
|
43 6PY 0.00000 0.00003 0.00000 0.00000 -0.00492
|
||
|
44 6PZ 0.00000 0.00000 -0.00173 0.00000 0.00000
|
||
|
45 7PX 0.00002 0.00000 0.00000 -0.00174 0.00000
|
||
|
46 7PY 0.00000 0.00072 0.00000 0.00000 -0.02753
|
||
|
47 7PZ 0.00000 0.00000 -0.00330 0.00000 0.00000
|
||
|
48 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00011 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00010
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 -0.00047 0.00000 0.00000
|
||
|
54 9D+1 -0.00007 0.00000 0.00000 0.00343 0.00000
|
||
|
55 9D-1 0.00000 -0.00004 0.00000 0.00000 0.00211
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00021 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00013
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
11 12 13 14 15
|
||
|
11 7PZ 0.28681
|
||
|
12 8PX 0.00000 0.13703
|
||
|
13 8PY 0.00000 0.00000 0.14979
|
||
|
14 8PZ 0.09840 0.00000 0.00000 0.07023
|
||
|
15 9PX 0.00000 0.05374 0.00000 0.00000 0.21942
|
||
|
16 9PY 0.00000 0.00000 0.05963 0.00000 0.00000
|
||
|
17 9PZ 0.05257 0.00000 0.00000 0.01107 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 O 1S -0.00029 0.00000 0.00000 0.00000 0.00000
|
||
|
36 2S 0.00852 0.00000 0.00000 0.00129 0.00000
|
||
|
37 3S 0.00027 0.00000 0.00000 0.00003 0.00000
|
||
|
38 4S -0.00957 0.00000 0.00000 -0.00113 0.00000
|
||
|
39 5PX 0.00000 0.00001 0.00000 0.00000 -0.00038
|
||
|
40 5PY 0.00000 0.00000 -0.00002 0.00000 0.00000
|
||
|
41 5PZ 0.01695 0.00000 0.00000 0.00116 0.00000
|
||
|
42 6PX 0.00000 0.00023 0.00000 0.00000 -0.00159
|
||
|
43 6PY 0.00000 0.00000 -0.00052 0.00000 0.00000
|
||
|
44 6PZ 0.08118 0.00000 0.00000 0.01618 0.00000
|
||
|
45 7PX 0.00000 -0.00031 0.00000 0.00000 -0.00862
|
||
|
46 7PY 0.00000 0.00000 -0.00492 0.00000 0.00000
|
||
|
47 7PZ 0.06374 0.00000 0.00000 0.01690 0.00000
|
||
|
48 8D 0 0.00041 0.00000 0.00000 0.00007 0.00000
|
||
|
49 8D+1 0.00000 0.00001 0.00000 0.00000 0.00005
|
||
|
50 8D-1 0.00000 0.00000 0.00001 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00634 0.00000 0.00000 0.00267 0.00000
|
||
|
54 9D+1 0.00000 0.00065 0.00000 0.00000 0.00142
|
||
|
55 9D-1 0.00000 0.00000 0.00040 0.00000 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00030 0.00000 0.00000 0.00019 0.00000
|
||
|
59 10F+1 0.00000 0.00004 0.00000 0.00000 0.00004
|
||
|
60 10F-1 0.00000 0.00000 0.00003 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
16 17 18 19 20
|
||
|
16 9PY 0.24876
|
||
|
17 9PZ 0.00000 0.02022
|
||
|
18 10D 0 0.00000 0.00000 0.00588
|
||
|
19 10D+1 0.00000 0.00000 0.00000 0.00092
|
||
|
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00191
|
||
|
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 0.00315 0.00000 0.00000
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00072 0.00000
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00152
|
||
|
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 O 1S 0.00000 0.00020 -0.00001 0.00000 0.00000
|
||
|
36 2S 0.00000 -0.00422 0.00163 0.00000 0.00000
|
||
|
37 3S 0.00000 -0.00111 0.00010 0.00000 0.00000
|
||
|
38 4S 0.00000 -0.01082 0.00052 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00005 0.00000
|
||
|
40 5PY -0.00259 0.00000 0.00000 0.00000 0.00010
|
||
|
41 5PZ 0.00000 0.00232 0.00070 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.00077 0.00000
|
||
|
43 6PY -0.01319 0.00000 0.00000 0.00000 0.00151
|
||
|
44 6PZ 0.00000 0.01032 0.00563 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.00097 0.00000
|
||
|
46 7PY -0.04456 0.00000 0.00000 0.00000 0.00230
|
||
|
47 7PZ 0.00000 0.00908 0.00153 0.00000 0.00000
|
||
|
48 8D 0 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 8D-1 0.00004 0.00000 0.00000 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 -0.00002 0.00078 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00014 0.00000
|
||
|
55 9D-1 0.00065 0.00000 0.00000 0.00000 0.00020
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 -0.00001 0.00009 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
60 10F-1 0.00001 0.00000 0.00000 0.00000 0.00002
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-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 0.00479
|
||
|
24 11D+1 0.00000 0.00000 0.00000 0.00164
|
||
|
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00346
|
||
|
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 O 1S 0.00000 0.00000 -0.00034 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.00610 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00088 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00154 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00095 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00205
|
||
|
41 5PZ 0.00000 0.00000 0.00296 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.00463 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 0.00974
|
||
|
44 6PZ 0.00000 0.00000 0.00949 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.00443 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 0.01165
|
||
|
47 7PZ 0.00000 0.00000 0.00167 0.00000 0.00000
|
||
|
48 8D 0 0.00000 0.00000 0.00005 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00002
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 0.00039 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00043 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00056
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00002 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00004
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
26 27 28 29 30
|
||
|
26 11D+2 0.00001
|
||
|
27 11D-2 0.00000 0.00000
|
||
|
28 12F 0 0.00000 0.00000 0.00076
|
||
|
29 12F+1 0.00000 0.00000 0.00000 0.00040
|
||
|
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00056
|
||
|
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 O 1S 0.00000 0.00000 -0.00006 0.00000 0.00000
|
||
|
36 2S 0.00000 0.00000 0.00156 0.00000 0.00000
|
||
|
37 3S 0.00000 0.00000 0.00023 0.00000 0.00000
|
||
|
38 4S 0.00000 0.00000 0.00027 0.00000 0.00000
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00025 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00046
|
||
|
41 5PZ 0.00000 0.00000 0.00097 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.00133 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 0.00237
|
||
|
44 6PZ 0.00000 0.00000 0.00268 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.00063 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 0.00130
|
||
|
47 7PZ 0.00000 0.00000 -0.00001 0.00000 0.00000
|
||
|
48 8D 0 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00001 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00001
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 0.00022 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00019 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00025
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00004 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00002 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00003
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-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 O 1S 0.00000 0.00000 0.00000 0.00000 2.00571
|
||
|
36 2S 0.00000 0.00000 0.00000 0.00000 -0.02657
|
||
|
37 3S 0.00000 0.00000 0.00000 0.00000 0.00832
|
||
|
38 4S 0.00000 0.00000 0.00000 0.00000 -0.02390
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
44 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
47 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
36 37 38 39 40
|
||
|
36 2S 0.61460
|
||
|
37 3S 0.12983 0.05254
|
||
|
38 4S 0.34986 0.06327 0.30706
|
||
|
39 5PX 0.00000 0.00000 0.00000 0.15714
|
||
|
40 5PY 0.00000 0.00000 0.00000 0.00000 0.28482
|
||
|
41 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
42 6PX 0.00000 0.00000 0.00000 0.12250 0.00000
|
||
|
43 6PY 0.00000 0.00000 0.00000 0.00000 0.21778
|
||
|
44 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
45 7PX 0.00000 0.00000 0.00000 0.02681 0.00000
|
||
|
46 7PY 0.00000 0.00000 0.00000 0.00000 0.05589
|
||
|
47 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
48 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
41 42 43 44 45
|
||
|
41 5PZ 0.14640
|
||
|
42 6PX 0.00000 0.26514
|
||
|
43 6PY 0.00000 0.00000 0.46232
|
||
|
44 6PZ 0.11541 0.00000 0.00000 0.25314
|
||
|
45 7PX 0.00000 0.11084 0.00000 0.00000 0.11032
|
||
|
46 7PY 0.00000 0.00000 0.22640 0.00000 0.00000
|
||
|
47 7PZ 0.02532 0.00000 0.00000 0.10574 0.00000
|
||
|
48 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
46 47 48 49 50
|
||
|
46 7PY 0.26864
|
||
|
47 7PZ 0.00000 0.10738
|
||
|
48 8D 0 0.00000 0.00000 0.00021
|
||
|
49 8D+1 0.00000 0.00000 0.00000 0.00005
|
||
|
50 8D-1 0.00000 0.00000 0.00000 0.00000 0.00006
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 0.00039 0.00000 0.00000
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00012 0.00000
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00013
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
51 52 53 54 55
|
||
|
51 8D+2 0.00000
|
||
|
52 8D-2 0.00000 0.00000
|
||
|
53 9D 0 0.00000 0.00000 0.00270
|
||
|
54 9D+1 0.00000 0.00000 0.00000 0.00109
|
||
|
55 9D-1 0.00000 0.00000 0.00000 0.00000 0.00126
|
||
|
56 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
56 57 58 59 60
|
||
|
56 9D+2 0.00001
|
||
|
57 9D-2 0.00000 0.00000
|
||
|
58 10F 0 0.00000 0.00000 0.00012
|
||
|
59 10F+1 0.00000 0.00000 0.00000 0.00003
|
||
|
60 10F-1 0.00000 0.00000 0.00000 0.00000 0.00007
|
||
|
61 10F+2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00000 0.00000
|
||
|
61 62 63 64
|
||
|
61 10F+2 0.00001
|
||
|
62 10F-2 0.00000 0.00000
|
||
|
63 10F+3 0.00000 0.00000 0.00004
|
||
|
64 10F-3 0.00000 0.00000 0.00000 0.00002
|
||
|
Gross orbital populations:
|
||
|
Total Alpha Beta Spin
|
||
|
1 1 Cl 1S 1.99998 0.99999 0.99999 0.00000
|
||
|
2 2S 1.90401 0.95201 0.95201 0.00000
|
||
|
3 3S 1.17317 0.58658 0.58658 0.00000
|
||
|
4 4S 0.19588 0.09794 0.09794 0.00000
|
||
|
5 5S 0.66796 0.33398 0.33398 0.00000
|
||
|
6 6PX 1.96275 0.98185 0.98090 0.00094
|
||
|
7 6PY 1.96432 0.98216 0.98216 0.00000
|
||
|
8 6PZ 1.95200 0.97600 0.97600 0.00000
|
||
|
9 7PX 1.04650 0.54557 0.50093 0.04463
|
||
|
10 7PY 1.09767 0.54883 0.54883 0.00000
|
||
|
11 7PZ 0.58122 0.29061 0.29061 0.00000
|
||
|
12 8PX 0.39192 0.20525 0.18667 0.01858
|
||
|
13 8PY 0.41756 0.20878 0.20878 0.00000
|
||
|
14 8PZ 0.24084 0.12042 0.12042 0.00000
|
||
|
15 9PX 0.51444 0.26410 0.25034 0.01376
|
||
|
16 9PY 0.52356 0.26178 0.26178 0.00000
|
||
|
17 9PZ 0.08766 0.04383 0.04383 0.00000
|
||
|
18 10D 0 0.02003 0.01002 0.01002 0.00000
|
||
|
19 10D+1 0.00357 0.00312 0.00045 0.00267
|
||
|
20 10D-1 0.00757 0.00378 0.00378 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 0.03069 0.01534 0.01534 0.00000
|
||
|
24 11D+1 0.01284 0.01111 0.00172 0.00939
|
||
|
25 11D-1 0.02905 0.01453 0.01453 0.00000
|
||
|
26 11D+2 0.00001 0.00001 0.00001 0.00000
|
||
|
27 11D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
28 12F 0 0.00670 0.00335 0.00335 0.00000
|
||
|
29 12F+1 0.00282 0.00228 0.00055 0.00173
|
||
|
30 12F-1 0.00499 0.00249 0.00249 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 O 1S 1.96359 0.98180 0.98180 0.00000
|
||
|
36 2S 1.06829 0.53415 0.53415 0.00000
|
||
|
37 3S 0.25240 0.12620 0.12620 0.00000
|
||
|
38 4S 0.63438 0.31719 0.31719 0.00000
|
||
|
39 5PX 0.30759 0.29225 0.01534 0.27691
|
||
|
40 5PY 0.55763 0.27881 0.27881 0.00000
|
||
|
41 5PZ 0.31164 0.15582 0.15582 0.00000
|
||
|
42 6PX 0.50606 0.47137 0.03469 0.43668
|
||
|
43 6PY 0.90151 0.45076 0.45076 0.00000
|
||
|
44 6PZ 0.59755 0.29877 0.29877 0.00000
|
||
|
45 7PX 0.24335 0.21927 0.02408 0.19520
|
||
|
46 7PY 0.48990 0.24495 0.24495 0.00000
|
||
|
47 7PZ 0.29439 0.14720 0.14720 0.00000
|
||
|
48 8D 0 0.00137 0.00069 0.00069 0.00000
|
||
|
49 8D+1 0.00037 0.00019 0.00018 0.00002
|
||
|
50 8D-1 0.00038 0.00019 0.00019 0.00000
|
||
|
51 8D+2 0.00000 0.00000 0.00000 0.00000
|
||
|
52 8D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
53 9D 0 0.01533 0.00766 0.00766 0.00000
|
||
|
54 9D+1 0.00740 0.00343 0.00397 -0.00054
|
||
|
55 9D-1 0.00552 0.00276 0.00276 0.00000
|
||
|
56 9D+2 0.00001 0.00001 0.00001 0.00000
|
||
|
57 9D-2 0.00000 0.00000 0.00000 0.00000
|
||
|
58 10F 0 0.00086 0.00043 0.00043 0.00000
|
||
|
59 10F+1 0.00036 0.00017 0.00018 -0.00001
|
||
|
60 10F-1 0.00033 0.00017 0.00017 0.00000
|
||
|
61 10F+2 0.00001 0.00000 0.00000 0.00000
|
||
|
62 10F-2 0.00000 0.00000 0.00000 0.00000
|
||
|
63 10F+3 0.00004 0.00004 0.00000 0.00004
|
||
|
64 10F-3 0.00002 0.00001 0.00001 0.00000
|
||
|
Condensed to atoms (all electrons):
|
||
|
1 2
|
||
|
1 Cl 16.736614 0.103115
|
||
|
2 O 0.103115 8.057156
|
||
|
Atomic-Atomic Spin Densities.
|
||
|
1 2
|
||
|
1 Cl 0.150773 -0.059066
|
||
|
2 O -0.059066 0.967358
|
||
|
Mulliken charges and spin densities:
|
||
|
1 2
|
||
|
1 Cl 0.160271 0.091707
|
||
|
2 O -0.160271 0.908293
|
||
|
Sum of Mulliken charges = 0.00000 1.00000
|
||
|
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
|
||
|
1 2
|
||
|
1 Cl 0.160271 0.091707
|
||
|
2 O -0.160271 0.908293
|
||
|
Electronic spatial extent (au): <R**2>= 88.0472
|
||
|
Charge= 0.0000 electrons
|
||
|
Dipole moment (field-independent basis, Debye):
|
||
|
X= 0.0000 Y= 0.0000 Z= 0.7869 Tot= 0.7869
|
||
|
Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= -17.0289 YY= -18.1592 ZZ= -16.9620
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
|
||
|
XX= 0.3545 YY= -0.7758 ZZ= 0.4214
|
||
|
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
|
||
|
Octapole moment (field-independent basis, Debye-Ang**2):
|
||
|
XXX= 0.0000 YYY= 0.0000 ZZZ= 1.8361 XYY= 0.0000
|
||
|
XXY= 0.0000 XXZ= -1.5553 XZZ= 0.0000 YZZ= 0.0000
|
||
|
YYZ= -0.8093 XYZ= 0.0000
|
||
|
Hexadecapole moment (field-independent basis, Debye-Ang**3):
|
||
|
XXXX= -16.6532 YYYY= -18.0426 ZZZZ= -66.7743 XXXY= 0.0000
|
||
|
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
|
||
|
ZZZY= 0.0000 XXYY= -5.7826 XXZZ= -13.9627 YYZZ= -15.6429
|
||
|
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
|
||
|
N-N= 4.518827533427D+01 E-N=-1.362080147735D+03 KE= 5.342842952382D+02
|
||
|
Symmetry A1 KE= 4.347760027505D+02
|
||
|
Symmetry A2 KE= 3.346689512839D-36
|
||
|
Symmetry B1 KE= 4.847122839250D+01
|
||
|
Symmetry B2 KE= 5.103706409513D+01
|
||
|
Orbital energies and kinetic energies (alpha):
|
||
|
1 2
|
||
|
1 O -104.913174 137.135892
|
||
|
2 O -20.697981 29.211904
|
||
|
3 O -10.634123 21.794939
|
||
|
4 O -8.101145 20.609575
|
||
|
5 O -8.100290 20.670001
|
||
|
6 O -8.097523 20.662057
|
||
|
7 O -1.466362 2.801826
|
||
|
8 O -1.062706 3.292425
|
||
|
9 O -0.728985 2.241223
|
||
|
10 O -0.663403 2.541439
|
||
|
11 O -0.657035 2.216688
|
||
|
12 O -0.480356 2.607308
|
||
|
13 O -0.456168 2.713737
|
||
|
14 V 0.120684 2.126771
|
||
|
15 V 0.464033 1.339902
|
||
|
16 V 0.471039 1.336953
|
||
|
17 V 0.481000 2.122443
|
||
|
18 V 0.573402 2.432882
|
||
|
19 V 0.615007 1.380036
|
||
|
20 V 0.615188 1.385027
|
||
|
21 V 0.636303 1.778609
|
||
|
22 V 0.659292 1.809930
|
||
|
23 V 0.663309 1.442596
|
||
|
24 V 0.792380 1.544175
|
||
|
25 V 0.821505 1.612492
|
||
|
26 V 1.045207 2.827060
|
||
|
27 V 1.363230 2.733843
|
||
|
28 V 1.626125 2.279866
|
||
|
29 V 1.626386 2.280963
|
||
|
30 V 1.778995 2.703296
|
||
|
31 V 1.810834 2.705600
|
||
|
32 V 2.115039 3.856687
|
||
|
33 V 2.200926 4.115169
|
||
|
34 V 2.201050 4.115059
|
||
|
35 V 2.202567 4.122838
|
||
|
36 V 2.211247 4.125217
|
||
|
37 V 2.365969 3.177319
|
||
|
38 V 2.365970 3.177281
|
||
|
39 V 2.407269 3.309255
|
||
|
40 V 2.408493 3.272119
|
||
|
41 V 2.453380 5.873080
|
||
|
42 V 2.509869 8.100510
|
||
|
43 V 2.517419 8.085116
|
||
|
44 V 2.602907 4.640982
|
||
|
45 V 2.843947 4.267301
|
||
|
46 V 2.865685 4.255743
|
||
|
47 V 3.124435 7.316872
|
||
|
48 V 4.036458 9.348756
|
||
|
49 V 4.104577 9.349420
|
||
|
50 V 4.363618 12.328708
|
||
|
51 V 5.183989 10.009386
|
||
|
52 V 5.467848 6.428433
|
||
|
53 V 5.467980 6.428390
|
||
|
54 V 5.504286 6.499540
|
||
|
55 V 5.505972 6.523093
|
||
|
56 V 5.687595 6.920902
|
||
|
57 V 5.737135 6.920012
|
||
|
58 V 5.990697 9.170777
|
||
|
59 V 6.612727 9.307219
|
||
|
60 V 6.613908 9.306710
|
||
|
61 V 6.900948 9.493361
|
||
|
62 V 6.960633 9.493198
|
||
|
63 V 7.384870 10.527386
|
||
|
64 V 8.733406 26.634309
|
||
|
Total kinetic energy from orbitals= 5.369980322814D+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 O(17) 0.00000 0.00000 0.00000 0.00000
|
||
|
--------------------------------------------------------
|
||
|
Center ---- Spin Dipole Couplings ----
|
||
|
3XX-RR 3YY-RR 3ZZ-RR
|
||
|
--------------------------------------------------------
|
||
|
1 Atom 0.556181 -0.316882 -0.239299
|
||
|
2 Atom 3.728938 -1.869292 -1.859646
|
||
|
--------------------------------------------------------
|
||
|
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 -0.3169 -16.585 -5.918 -5.532 0.0000 1.0000 0.0000
|
||
|
1 Cl(35) Bbb -0.2393 -12.524 -4.469 -4.178 0.0000 0.0000 1.0000
|
||
|
Bcc 0.5562 29.109 10.387 9.710 1.0000 0.0000 0.0000
|
||
|
|
||
|
Baa -1.8693 135.261 48.264 45.118 0.0000 1.0000 0.0000
|
||
|
2 O(17) Bbb -1.8596 134.563 48.015 44.885 0.0000 0.0000 1.0000
|
||
|
Bcc 3.7289 -269.823 -96.280 -90.003 1.0000 0.0000 0.0000
|
||
|
|
||
|
|
||
|
---------------------------------------------------------------------------------
|
||
|
|
||
|
No NMR shielding tensors so no spin-rotation constants.
|
||
|
Leave Link 601 at Wed Mar 27 01:03:45 2019, MaxMem= 33554432 cpu: 0.2
|
||
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
|
||
|
1\1\GINC-COMPUTE-7-2\SP\ROCCSD(T)-FC\CC-pVTZ\Cl1O1(2)\LOOS\27-Mar-2019
|
||
|
\0\\#p ROCCSD(T) cc-pVTZ pop=full gfprint\\G2\\0,2\Cl\O,1,1.59262773\\
|
||
|
Version=ES64L-G09RevD.01\HF=-534.2964875\MP2=-534.687195\MP3=-534.7090
|
||
|
205\PUHF=-534.2964875\PMP2-0=-534.687195\MP4SDQ=-534.7142108\CCSD=-534
|
||
|
.7170799\CCSD(T)=-534.7343303\RMSD=6.013e-09\PG=C*V [C*(O1Cl1)]\\@
|
||
|
|
||
|
|
||
|
THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE
|
||
|
FEELS HURT ALL OVER -- A. KITAIGORODSKI
|
||
|
Job cpu time: 0 days 0 hours 1 minutes 47.0 seconds.
|
||
|
File lengths (MBytes): RWF= 112 Int= 0 D2E= 0 Chk= 2 Scr= 1
|
||
|
Normal termination of Gaussian 09 at Wed Mar 27 01:03:45 2019.
|