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srDFT_G2/G09/Small_core/Atoms/avtz/Cl.out
Pierre-Francois Loos 322bb66fe2 aug
2019-04-05 20:48:30 +02:00

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Entering Gaussian System, Link 0=g09
Input=Cl.inp
Output=Cl.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43350/Gau-34099.inp" -scrdir="/mnt/beegfs/tmpdir/43350/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 34100.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
5-Apr-2019
******************************************
-----------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfprint
-----------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Fri Apr 5 14:17:29 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
Cl
NAtoms= 1 NQM= 1 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
IAtWgt= 35
AtmWgt= 34.9688527
NucSpn= 3
AtZEff= 0.0000000
NQMom= -8.1650000
NMagM= 0.8218740
AtZNuc= 17.0000000
Leave Link 101 at Fri Apr 5 14:17:29 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
---------------------------------------------------------------------
Stoichiometry Cl(2)
Framework group OH[O(Cl)]
Deg. of freedom 0
Full point group OH NOp 48
Largest Abelian subgroup D2H NOp 8
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 0.000000
---------------------------------------------------------------------
Leave Link 202 at Fri Apr 5 14:17:30 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVTZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 13 primitive shells out of 64 were deleted.
AO basis set (Overlap normalization):
Atom Cl1 Shell 1 S 11 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
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 0.000000000000
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 0.000000000000
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 0.000000000000
0.9768000000D+00 0.1000000000D+01
Atom Cl1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.1625000000D+00 0.1000000000D+01
Atom Cl1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
0.5910000000D-01 0.1000000000D+01
Atom Cl1 Shell 7 P 6 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
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 8 P 6 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
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 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
0.1022000000D+01 0.1000000000D+01
Atom Cl1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
0.1301000000D+00 0.1000000000D+01
Atom Cl1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
0.4190000000D-01 0.1000000000D+01
Atom Cl1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
0.1046000000D+01 0.1000000000D+01
Atom Cl1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
0.3440000000D+00 0.1000000000D+01
Atom Cl1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
0.1350000000D+00 0.1000000000D+01
Atom Cl1 Shell 15 F 1 bf 37 - 43 0.000000000000 0.000000000000 0.000000000000
0.7060000000D+00 0.1000000000D+01
Atom Cl1 Shell 16 F 1 bf 44 - 50 0.000000000000 0.000000000000 0.000000000000
0.3120000000D+00 0.1000000000D+01
There are 15 symmetry adapted cartesian basis functions of AG symmetry.
There are 3 symmetry adapted cartesian basis functions of B1G symmetry.
There are 3 symmetry adapted cartesian basis functions of B2G symmetry.
There are 3 symmetry adapted cartesian basis functions of B3G symmetry.
There are 2 symmetry adapted cartesian basis functions of AU symmetry.
There are 11 symmetry adapted cartesian basis functions of B1U symmetry.
There are 11 symmetry adapted cartesian basis functions of B2U symmetry.
There are 11 symmetry adapted cartesian basis functions of B3U symmetry.
There are 12 symmetry adapted basis functions of AG symmetry.
There are 3 symmetry adapted basis functions of B1G symmetry.
There are 3 symmetry adapted basis functions of B2G symmetry.
There are 3 symmetry adapted basis functions of B3G symmetry.
There are 2 symmetry adapted basis functions of AU symmetry.
There are 9 symmetry adapted basis functions of B1U symmetry.
There are 9 symmetry adapted basis functions of B2U symmetry.
There are 9 symmetry adapted basis functions of B3U symmetry.
50 basis functions, 114 primitive gaussians, 59 cartesian basis functions
9 alpha electrons 8 beta electrons
nuclear repulsion energy 0.0000000000 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= 1 NActive= 1 NUniq= 1 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 Fri Apr 5 14:17:30 2019, MaxMem= 33554432 cpu: 0.1
(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= 50 RedAO= T EigKep= 4.59D-02 NBF= 12 3 3 3 2 9 9 9
NBsUse= 50 1.00D-06 EigRej= -1.00D+00 NBFU= 12 3 3 3 2 9 9 9
Leave Link 302 at Fri Apr 5 14:17:30 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Fri Apr 5 14:17:31 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 4.19D-02 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= -458.972742062376
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
(T1U)
Virtual (A1G) (T1U) (T1U) (T1U) (EG) (EG) (T2G) (T2G)
(T2G) (T1U) (T1U) (T1U) (EG) (T2G) (EG) (T2G)
(T2G) (A1G) (A2U) (?A) (?A) (?A) (?A) (?A) (?A)
(EG) (T2G) (T2G) (T2G) (EG) (T1U) (T1U) (T1U)
(A2U) (?A) (?A) (?A) (?A) (?A) (?A) (A1G)
Leave Link 401 at Fri Apr 5 14:17:32 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=2827471.
IVT= 30549 IEndB= 30549 NGot= 33554432 MDV= 33302248
LenX= 33302248 LenY= 33298326
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= 1275 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-04
Density has only Abelian symmetry.
E= -459.458936346353
DIIS: error= 8.11D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -459.458936346353 IErMin= 1 ErrMin= 8.11D-02
ErrMax= 8.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-01 BMatP= 1.24D-01
IDIUse=3 WtCom= 1.89D-01 WtEn= 8.11D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.326 Goal= None Shift= 0.000
GapD= 0.326 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=3.17D-03 MaxDP=8.13D-02 OVMax= 8.39D-02
Cycle 2 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -459.468890189439 Delta-E= -0.009953843087 Rises=F Damp=T
DIIS: error= 3.98D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -459.468890189439 IErMin= 2 ErrMin= 3.98D-02
ErrMax= 3.98D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.96D-02 BMatP= 1.24D-01
IDIUse=3 WtCom= 6.02D-01 WtEn= 3.98D-01
Coeff-Com: -0.893D+00 0.189D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.537D+00 0.154D+01
Gap= 0.298 Goal= None Shift= 0.000
RMSDP=1.99D-03 MaxDP=4.82D-02 DE=-9.95D-03 OVMax= 9.99D-02
Cycle 3 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -459.477469800207 Delta-E= -0.008579610768 Rises=F Damp=F
DIIS: error= 1.24D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -459.477469800207 IErMin= 3 ErrMin= 1.24D-02
ErrMax= 1.24D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-03 BMatP= 2.96D-02
IDIUse=3 WtCom= 8.76D-01 WtEn= 1.24D-01
Coeff-Com: -0.399D+00 0.801D+00 0.597D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.349D+00 0.702D+00 0.647D+00
Gap= 0.309 Goal= None Shift= 0.000
RMSDP=1.25D-03 MaxDP=4.35D-02 DE=-8.58D-03 OVMax= 6.32D-02
Cycle 4 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -459.480093748882 Delta-E= -0.002623948675 Rises=F Damp=F
DIIS: error= 2.19D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -459.480093748882 IErMin= 4 ErrMin= 2.19D-03
ErrMax= 2.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.11D-05 BMatP= 1.42D-03
IDIUse=3 WtCom= 9.78D-01 WtEn= 2.19D-02
Coeff-Com: -0.102D+00 0.200D+00 0.176D-01 0.884D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.993D-01 0.195D+00 0.172D-01 0.887D+00
Gap= 0.307 Goal= None Shift= 0.000
RMSDP=2.25D-04 MaxDP=1.03D-02 DE=-2.62D-03 OVMax= 7.32D-03
Cycle 5 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -459.480177522436 Delta-E= -0.000083773554 Rises=F Damp=F
DIIS: error= 1.10D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -459.480177522436 IErMin= 5 ErrMin= 1.10D-03
ErrMax= 1.10D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 7.11D-05
IDIUse=3 WtCom= 9.89D-01 WtEn= 1.10D-02
Coeff-Com: -0.136D-01 0.270D-01-0.519D-01-0.183D+00 0.122D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.135D-01 0.267D-01-0.514D-01-0.181D+00 0.122D+01
Gap= 0.307 Goal= None Shift= 0.000
RMSDP=1.01D-04 MaxDP=3.28D-03 DE=-8.38D-05 OVMax= 5.82D-03
Cycle 6 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -459.480198148049 Delta-E= -0.000020625613 Rises=F Damp=F
DIIS: error= 1.09D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -459.480198148049 IErMin= 6 ErrMin= 1.09D-04
ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-07 BMatP= 1.12D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.09D-03
Coeff-Com: -0.619D-02 0.125D-01 0.131D-01-0.296D-01-0.111D+00 0.112D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.618D-02 0.124D-01 0.131D-01-0.295D-01-0.111D+00 0.112D+01
Gap= 0.307 Goal= None Shift= 0.000
RMSDP=1.23D-05 MaxDP=3.93D-04 DE=-2.06D-05 OVMax= 3.84D-04
Cycle 7 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -459.480198351193 Delta-E= -0.000000203144 Rises=F Damp=F
DIIS: error= 6.74D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -459.480198351193 IErMin= 7 ErrMin= 6.74D-05
ErrMax= 6.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.10D-08 BMatP= 2.15D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.489D-04 0.469D-04-0.144D-02-0.878D-02-0.359D-01 0.156D+00
Coeff-Com: 0.890D+00
Coeff: 0.489D-04 0.469D-04-0.144D-02-0.878D-02-0.359D-01 0.156D+00
Coeff: 0.890D+00
Gap= 0.307 Goal= None Shift= 0.000
RMSDP=7.07D-06 MaxDP=2.35D-04 DE=-2.03D-07 OVMax= 4.03D-04
Cycle 8 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -459.480198431019 Delta-E= -0.000000079826 Rises=F Damp=F
DIIS: error= 1.48D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -459.480198431019 IErMin= 8 ErrMin= 1.48D-06
ErrMax= 1.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.16D-11 BMatP= 4.10D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.297D-04 0.280D-04 0.909D-04 0.195D-02 0.878D-02-0.531D-01
Coeff-Com: -0.127D+00 0.117D+01
Coeff: -0.297D-04 0.280D-04 0.909D-04 0.195D-02 0.878D-02-0.531D-01
Coeff: -0.127D+00 0.117D+01
Gap= 0.307 Goal= None Shift= 0.000
RMSDP=2.82D-07 MaxDP=5.73D-06 DE=-7.98D-08 OVMax= 5.84D-06
Cycle 9 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -459.480198431098 Delta-E= -0.000000000080 Rises=F Damp=F
DIIS: error= 2.65D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -459.480198431098 IErMin= 9 ErrMin= 2.65D-07
ErrMax= 2.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.76D-13 BMatP= 6.16D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.175D-05 0.570D-05 0.122D-05-0.124D-03-0.606D-03 0.379D-02
Coeff-Com: 0.314D-02-0.126D+00 0.112D+01
Coeff: -0.175D-05 0.570D-05 0.122D-05-0.124D-03-0.606D-03 0.379D-02
Coeff: 0.314D-02-0.126D+00 0.112D+01
Gap= 0.307 Goal= None Shift= 0.000
RMSDP=2.95D-08 MaxDP=7.61D-07 DE=-7.96D-11 OVMax= 1.40D-06
Cycle 10 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -459.480198431100 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 2.68D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -459.480198431100 IErMin=10 ErrMin= 2.68D-08
ErrMax= 2.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-15 BMatP= 7.76D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.215D-06 0.197D-06-0.934D-06 0.968D-05 0.717D-04-0.428D-03
Coeff-Com: -0.195D-03 0.164D-01-0.199D+00 0.118D+01
Coeff: -0.215D-06 0.197D-06-0.934D-06 0.968D-05 0.717D-04-0.428D-03
Coeff: -0.195D-03 0.164D-01-0.199D+00 0.118D+01
Gap= 0.307 Goal= None Shift= 0.000
RMSDP=3.11D-09 MaxDP=8.71D-08 DE=-1.76D-12 OVMax= 1.48D-07
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done: E(ROHF) = -459.480198431 A.U. after 10 cycles
NFock= 10 Conv=0.31D-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= 4.594648096864D+02 PE=-1.094313873356D+03 EE= 1.753688652380D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Fri Apr 5 14:17:36 2019, MaxMem= 33554432 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 4.19D-02 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 5.24D-06
Largest core mixing into a valence orbital is 2.20D-06
Largest valence mixing into a core orbital is 5.46D-06
Largest core mixing into a valence orbital is 2.36D-06
Range of M.O.s used for correlation: 2 50
NBasis= 50 NAE= 9 NBE= 8 NFC= 1 NFV= 0
NROrb= 49 NOA= 8 NOB= 7 NVA= 41 NVB= 42
Singles contribution to E2= -0.3679765211D-02
Leave Link 801 at Fri Apr 5 14:17:36 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 8 LenV= 33268254
LASXX= 52734 LTotXX= 52734 LenRXX= 52734
LTotAB= 58912 MaxLAS= 693840 LenRXY= 693840
NonZer= 752640 LenScr= 1572864 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2319438
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 8.
(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= 7 LenV= 33268254
LASXX= 46975 LTotXX= 46975 LenRXX= 607110
LTotAB= 36348 MaxLAS= 607110 LenRXY= 36348
NonZer= 658560 LenScr= 1441792 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2085250
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 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.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.9748775594D-02 E2= -0.3042751602D-01
alpha-beta T2 = 0.4487292244D-01 E2= -0.1500709107D+00
beta-beta T2 = 0.4909378021D-02 E2= -0.1729913980D-01
ANorm= 0.1030336371D+01
E2 = -0.2014773318D+00 EUMP2 = -0.45968167576288D+03
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.45948019843D+03 E(PMP2)= -0.45968167576D+03
Leave Link 804 at Fri Apr 5 14:17:38 2019, MaxMem= 33554432 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=2763196.
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= 1275 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= 162
NAB= 56 NAA= 28 NBB= 21.
DD1Dir will call FoFMem 1 times, MxPair= 162
NAB= 56 NAA= 28 NBB= 21.
MP4(R+Q)= 0.23913015D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 3.3331750D-02 conv= 1.00D-05.
RLE energy= -0.1971485174
E3= -0.19516753D-01 EROMP3= -0.45970119252D+03
E4(SDQ)= -0.53753033D-03 ROMP4(SDQ)= -0.45970173005D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.19705079 E(Corr)= -459.67724923
NORM(A)= 0.10286331D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 162
NAB= 56 NAA= 28 NBB= 21.
Norm of the A-vectors is 1.7734443D-01 conv= 1.00D-05.
RLE energy= -0.2012793419
DE(Corr)= -0.21617727 E(CORR)= -459.69637570 Delta=-1.91D-02
NORM(A)= 0.10301050D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 162
NAB= 56 NAA= 28 NBB= 21.
Norm of the A-vectors is 1.4700957D-01 conv= 1.00D-05.
RLE energy= -0.2212269296
DE(Corr)= -0.21699923 E(CORR)= -459.69719766 Delta=-8.22D-04
NORM(A)= 0.10384215D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 162
NAB= 56 NAA= 28 NBB= 21.
Norm of the A-vectors is 1.0158706D-02 conv= 1.00D-05.
RLE energy= -0.2194903712
DE(Corr)= -0.22103206 E(CORR)= -459.70123049 Delta=-4.03D-03
NORM(A)= 0.10377831D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 162
NAB= 56 NAA= 28 NBB= 21.
Norm of the A-vectors is 1.2568964D-02 conv= 1.00D-05.
RLE energy= -0.2208778487
DE(Corr)= -0.22080287 E(CORR)= -459.70100131 Delta= 2.29D-04
NORM(A)= 0.10384610D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 162
NAB= 56 NAA= 28 NBB= 21.
Norm of the A-vectors is 2.2076611D-03 conv= 1.00D-05.
RLE energy= -0.2211437620
DE(Corr)= -0.22108924 E(CORR)= -459.70128767 Delta=-2.86D-04
NORM(A)= 0.10385890D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 162
NAB= 56 NAA= 28 NBB= 21.
Norm of the A-vectors is 2.3130198D-04 conv= 1.00D-05.
RLE energy= -0.2211428728
DE(Corr)= -0.22114415 E(CORR)= -459.70134258 Delta=-5.49D-05
NORM(A)= 0.10385890D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 162
NAB= 56 NAA= 28 NBB= 21.
Norm of the A-vectors is 7.4956670D-05 conv= 1.00D-05.
RLE energy= -0.2211439957
DE(Corr)= -0.22114370 E(CORR)= -459.70134213 Delta= 4.52D-07
NORM(A)= 0.10385897D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 162
NAB= 56 NAA= 28 NBB= 21.
Norm of the A-vectors is 2.4678742D-05 conv= 1.00D-05.
RLE energy= -0.2211440964
DE(Corr)= -0.22114406 E(CORR)= -459.70134249 Delta=-3.68D-07
NORM(A)= 0.10385899D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 162
NAB= 56 NAA= 28 NBB= 21.
Norm of the A-vectors is 5.6386704D-06 conv= 1.00D-05.
RLE energy= -0.2211441250
DE(Corr)= -0.22114414 E(CORR)= -459.70134257 Delta=-7.84D-08
NORM(A)= 0.10385898D+01
CI/CC converged in 10 iterations to DelEn=-7.84D-08 Conv= 1.00D-07 ErrA1= 5.64D-06 Conv= 1.00D-05
Largest amplitude= 3.74D-02
Time for triples= 155.38 seconds.
T4(CCSD)= -0.69523485D-02
T5(CCSD)= -0.23591127D-04
CCSD(T)= -0.45970831851D+03
Discarding MO integrals.
Leave Link 913 at Fri Apr 5 14:36:35 2019, MaxMem= 33554432 cpu: 161.8
(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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A)
(?A)
Virtual (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (?B) (T2G)
(?A) (?A) (?A) (?B) (T2G) (T2G) (?B) (T2G) (?B)
(?A) (?A) (?A) (A2U) (?A) (?A) (?A) (?B) (T2G)
(T2G) (T2G) (?B) (T1U) (T1U) (T1U) (?A) (?A) (?A)
(A2U) (?A) (?A) (?A) (A1G)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -104.89107 -10.61355 -8.09810 -8.07425 -8.07425
Alpha occ. eigenvalues -- -1.13214 -0.56988 -0.50691 -0.50691
Alpha virt. eigenvalues -- 0.10654 0.11424 0.11424 0.12194 0.31596
Alpha virt. eigenvalues -- 0.32359 0.32359 0.34195 0.34195 0.58758
Alpha virt. eigenvalues -- 0.61785 0.61785 0.85557 0.86929 0.86929
Alpha virt. eigenvalues -- 0.88895 0.90460 0.90460 1.14157 1.14567
Alpha virt. eigenvalues -- 1.14567 1.15809 1.15809 1.17821 1.17821
Alpha virt. eigenvalues -- 2.44213 2.45456 2.45456 2.49187 2.49187
Alpha virt. eigenvalues -- 2.59045 2.63916 2.63916 2.97872 2.98544
Alpha virt. eigenvalues -- 2.98544 3.00568 3.00568 3.03878 3.03878
Alpha virt. eigenvalues -- 5.00276
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
Eigenvalues -- -104.89107 -10.61355 -8.09810 -8.07425 -8.07425
1 1 Cl 1S 0.99954 -0.28123 0.00000 0.00000 0.00000
2 2S 0.00193 0.97884 0.00000 0.00000 0.00000
3 3S 0.00016 -0.00795 0.00000 0.00000 0.00000
4 4S -0.00039 0.07927 0.00000 0.00000 0.00000
5 5S -0.00008 0.00332 0.00000 0.00000 0.00000
6 6S 0.00002 -0.00069 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.97360 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.97179
9 7PZ 0.00000 0.00000 0.00000 0.97360 0.00000
10 8PX 0.00000 0.00000 -0.00539 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 -0.00675
12 8PZ 0.00000 0.00000 0.00000 -0.00539 0.00000
13 9PX 0.00000 0.00000 0.05701 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.06102
15 9PZ 0.00000 0.00000 0.00000 0.05701 0.00000
16 10PX 0.00000 0.00000 0.00222 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00321
18 10PZ 0.00000 0.00000 0.00000 0.00222 0.00000
19 11PX 0.00000 0.00000 -0.00065 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 -0.00091
21 11PZ 0.00000 0.00000 0.00000 -0.00065 0.00000
22 12D 0 -0.00001 -0.00040 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 -0.00001 -0.00069 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00033 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00057 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 -0.00011 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 -0.00019 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 -0.00017 0.00000
38 15F+1 0.00000 0.00000 -0.00007 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.00021
40 15F+2 0.00000 0.00000 0.00000 -0.00022 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 -0.00027 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.00028
44 16F 0 0.00000 0.00000 0.00000 0.00011 0.00000
45 16F+1 0.00000 0.00000 0.00005 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00014
47 16F+2 0.00000 0.00000 0.00000 0.00015 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00018 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00018
6 7 8 9 10
(A1G)--O O O O V
Eigenvalues -- -1.13214 -0.56988 -0.50691 -0.50691 0.10654
1 1 Cl 1S 0.08518 0.00000 0.00000 0.00000 0.00000
2 2S -0.31373 0.00000 0.00000 0.00000 0.00000
3 3S 0.62515 0.00000 0.00000 0.00000 0.00000
4 4S 0.07552 0.00000 0.00000 0.00000 0.00000
5 5S 0.38817 0.00000 0.00000 0.00000 0.00000
6 6S 0.00463 0.00000 0.00000 0.00000 0.00000
7 7PX 0.00000 -0.26052 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 -0.26695 0.06169
9 7PZ 0.00000 0.00000 -0.26052 0.00000 0.00000
10 8PX 0.00000 0.56055 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.59080 -0.01437
12 8PZ 0.00000 0.00000 0.56055 0.00000 0.00000
13 9PX 0.00000 0.26085 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.26299 -0.08909
15 9PZ 0.00000 0.00000 0.26085 0.00000 0.00000
16 10PX 0.00000 0.33803 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.30565 -0.53961
18 10PZ 0.00000 0.00000 0.33803 0.00000 0.00000
19 11PX 0.00000 0.01432 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00256 1.27820
21 11PZ 0.00000 0.00000 0.01432 0.00000 0.00000
22 12D 0 0.00039 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00067 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00106 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00183 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00186 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00323 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 -0.00258 0.00000 0.00000
38 15F+1 0.00000 -0.00105 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 -0.00723 0.00166
40 15F+2 0.00000 0.00000 -0.00333 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 -0.00408 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 -0.00934 0.00214
44 16F 0 0.00000 0.00000 -0.00234 0.00000 0.00000
45 16F+1 0.00000 -0.00095 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 -0.00571 -0.00093
47 16F+2 0.00000 0.00000 -0.00302 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 -0.00370 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 -0.00737 -0.00120
11 12 13 14 15
V V V V (T2G)--V
Eigenvalues -- 0.11424 0.11424 0.12194 0.31596 0.32359
1 1 Cl 1S 0.00000 0.00000 -0.01799 0.00012 0.00000
2 2S 0.00000 0.00000 0.16244 0.00902 0.00000
3 3S 0.00000 0.00000 0.01526 0.01873 0.00000
4 4S 0.00000 0.00000 -0.05749 -0.00138 0.00000
5 5S 0.00000 0.00000 -1.27895 -0.07023 0.00000
6 6S 0.00000 0.00000 1.76896 0.06119 0.00000
7 7PX 0.00000 0.06763 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.06763 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 -0.01809 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ -0.01809 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 -0.09755 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ -0.09755 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 -0.55944 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ -0.55944 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 1.28283 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 1.28283 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00038 0.07289 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00065 0.12624 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.14573
27 13D 0 0.00000 0.00000 0.00518 -0.02476 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00897 -0.04288 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 -0.05338
32 14D 0 0.00000 0.00000 -0.01741 0.49813 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 -0.03015 0.86279 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.99953
37 15F 0 0.00137 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00056 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00177 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00217 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 -0.00076 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 -0.00031 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 -0.00098 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 -0.00120 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(T2G)--V V (T2G)--V V V
Eigenvalues -- 0.32359 0.34195 0.34195 0.58758 0.61785
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.13474 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.14065
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 -1.25551 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 -1.26740
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 -0.04119 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 -0.04900
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 1.95539 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 1.94433
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 -0.79604 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 -0.78892
22 12D 0 0.00000 0.12664 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.14623 0.00000 0.00000
24 12D-1 0.14573 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 -0.07311 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 -0.05177 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 -0.05978 0.00000 0.00000
29 13D-1 -0.05338 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.02989 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.86951 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 1.00402 0.00000 0.00000
34 14D-1 0.99953 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 -0.50201 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00614
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00743 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00792
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00960 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 -0.01065
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 -0.01241 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 -0.01375
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 -0.01602 0.00000
21 22 23 24 25
V V (T2G)--V (T2G)--V V
Eigenvalues -- 0.61785 0.85557 0.86929 0.86929 0.88895
1 1 Cl 1S 0.00000 -0.00104 0.00000 0.00000 -0.11169
2 2S 0.00000 -0.00953 0.00000 0.00000 -0.25390
3 3S 0.00000 -0.02936 0.00000 0.00000 -2.20716
4 4S 0.00000 0.00792 0.00000 0.00000 -0.13719
5 5S 0.00000 0.04818 0.00000 0.00000 3.50614
6 6S 0.00000 -0.03176 0.00000 0.00000 -1.43629
7 7PX 0.14065 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX -1.26740 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX -0.04900 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 1.94433 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX -0.78892 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.10651 0.00000 0.00000 0.00929
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.21243 0.00000 0.00000
25 12D+2 0.00000 0.18447 0.00000 0.00000 0.01609
26 12D-2 0.00000 0.00000 0.00000 0.21243 0.00000
27 13D 0 0.00000 0.58814 0.00000 0.00000 -0.01525
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 1.17726 0.00000 0.00000
30 13D+2 0.00000 1.01868 0.00000 0.00000 -0.02641
31 13D-2 0.00000 0.00000 0.00000 1.17726 0.00000
32 14D 0 0.00000 -0.46472 0.00000 0.00000 0.01294
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 -0.92746 0.00000 0.00000
35 14D+2 0.00000 -0.80491 0.00000 0.00000 0.02241
36 14D-2 0.00000 0.00000 0.00000 -0.92746 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00250 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00970 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 16F+1 -0.00435 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 -0.01684 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
(T2G)--V V V V V
Eigenvalues -- 0.90460 0.90460 1.14157 1.14567 1.14567
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 -0.00314
8 7PY 0.00000 0.00000 -0.00638 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 -0.00314 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 -0.02126
11 8PY 0.00000 0.00000 -0.01930 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 -0.02126 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.01053
14 9PY 0.00000 0.00000 0.01525 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.01053 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.02943
17 10PY 0.00000 0.00000 0.03663 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.02943 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 -0.01055
20 11PY 0.00000 0.00000 -0.01229 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 -0.01055 0.00000
22 12D 0 0.00000 0.18262 0.00000 0.00000 0.00000
23 12D+1 0.21088 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 -0.10544 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 1.02129 0.00000 0.00000 0.00000
28 13D+1 1.17928 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 -0.58964 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 -0.80039 0.00000 0.00000 0.00000
33 14D+1 -0.92421 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.46211 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 -0.11132 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 -0.04544
39 15F-1 0.00000 0.00000 -0.11100 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 -0.14371 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 -0.17600
43 15F-3 0.00000 0.00000 -0.14330 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.68431 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.27937
46 16F-1 0.00000 0.00000 0.68404 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.88344 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 1.08199
50 16F-3 0.00000 0.00000 0.88309 0.00000 0.00000
31 32 33 34 35
(A2U)--V V V V V
Eigenvalues -- 1.15809 1.15809 1.17821 1.17821 2.44213
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00164
2 2S 0.00000 0.00000 0.00000 0.00000 -0.01263
3 3S 0.00000 0.00000 0.00000 0.00000 -0.04482
4 4S 0.00000 0.00000 0.00000 0.00000 0.00971
5 5S 0.00000 0.00000 0.00000 0.00000 0.05653
6 6S 0.00000 0.00000 0.00000 0.00000 -0.01992
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 -0.65486
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 -1.13426
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.68556
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 1.18743
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.28977
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.50189
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 -0.14699 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 -0.18003 0.00000
39 15F-1 0.00000 -0.14502 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.11386 0.00000 0.00000
41 15F-2 -0.18344 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.04648 0.00000
43 15F-3 0.00000 0.11233 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.88548 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 1.08449 0.00000
46 16F-1 0.00000 0.88431 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 -0.68589 0.00000 0.00000
48 16F-2 1.11857 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 -0.28001 0.00000
50 16F-3 0.00000 -0.68498 0.00000 0.00000 0.00000
36 37 38 39 40
(T2G)--V (T2G)--V (T2G)--V V (T1U)--V
Eigenvalues -- 2.45456 2.45456 2.49187 2.49187 2.59045
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.64669
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 2.20107
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 -1.98547
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 -1.11072
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.33774
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
22 12D 0 0.00000 0.00000 0.00000 -1.13463 0.00000
23 12D+1 0.00000 0.00000 -1.31016 0.00000 0.00000
24 12D-1 -1.30996 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.65508 0.00000
26 12D-2 0.00000 -1.30996 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 1.18517 0.00000
28 13D+1 0.00000 0.00000 1.36852 0.00000 0.00000
29 13D-1 1.37053 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 -0.68426 0.00000
31 13D-2 0.00000 1.37053 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 -0.49895 0.00000
33 14D+1 0.00000 0.00000 -0.57613 0.00000 0.00000
34 14D-1 -0.57873 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.28807 0.00000
36 14D-2 0.00000 -0.57873 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 -0.00552
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 -0.00713
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00688
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00889
41 42 43 44 45
(T1U)--V (T1U)--V V V V
Eigenvalues -- 2.63916 2.63916 2.97872 2.98544 2.98544
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6S 0.00000 0.00000 0.00000 0.00000 0.00000
7 7PX 0.64476 0.00000 0.00000 0.00000 0.00191
8 7PY 0.00000 0.00000 0.00004 0.00000 0.00000
9 7PZ 0.00000 0.64476 0.00000 0.00191 0.00000
10 8PX 2.20220 0.00000 0.00000 0.00000 0.02200
11 8PY 0.00000 0.00000 0.02803 0.00000 0.00000
12 8PZ 0.00000 2.20220 0.00000 0.02200 0.00000
13 9PX -1.98532 0.00000 0.00000 0.00000 -0.00977
14 9PY 0.00000 0.00000 -0.00818 0.00000 0.00000
15 9PZ 0.00000 -1.98532 0.00000 -0.00977 0.00000
16 10PX -1.11118 0.00000 0.00000 0.00000 -0.01530
17 10PY 0.00000 0.00000 -0.01600 0.00000 0.00000
18 10PZ 0.00000 -1.11118 0.00000 -0.01530 0.00000
19 11PX 0.33664 0.00000 0.00000 0.00000 0.00442
20 11PY 0.00000 0.00000 0.00512 0.00000 0.00000
21 11PZ 0.00000 0.33664 0.00000 0.00442 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 -0.00530 0.00000 0.84331 0.00000
38 15F+1 -0.00216 0.00000 0.00000 0.00000 0.34428
39 15F-1 0.00000 0.00000 0.84332 0.00000 0.00000
40 15F+2 0.00000 -0.00685 0.00000 1.08871 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 -0.00838 0.00000 0.00000 0.00000 1.33340
43 15F-3 0.00000 0.00000 1.08872 0.00000 0.00000
44 16F 0 0.00000 0.00611 0.00000 -0.50517 0.00000
45 16F+1 0.00250 0.00000 0.00000 0.00000 -0.20624
46 16F-1 0.00000 0.00000 -0.50547 0.00000 0.00000
47 16F+2 0.00000 0.00789 0.00000 -0.65218 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00966 0.00000 0.00000 0.00000 -0.79875
50 16F-3 0.00000 0.00000 -0.65256 0.00000 0.00000
46 47 48 49 50
(A2U)--V V V V (A1G)--V
Eigenvalues -- 3.00568 3.00568 3.03878 3.03878 5.00276
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.03801
2 2S 0.00000 0.00000 0.00000 0.00000 2.93057
3 3S 0.00000 0.00000 0.00000 0.00000 4.21342
4 4S 0.00000 0.00000 0.00000 0.00000 -3.96735
5 5S 0.00000 0.00000 0.00000 0.00000 -2.74295
6 6S 0.00000 0.00000 0.00000 0.00000 0.83500
7 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
11 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
13 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
14 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 10PX 0.00000 0.00000 0.00000 0.00000 0.00000
17 10PY 0.00000 0.00000 0.00000 0.00000 0.00000
18 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000
19 11PX 0.00000 0.00000 0.00000 0.00000 0.00000
20 11PY 0.00000 0.00000 0.00000 0.00000 0.00000
21 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000
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23 12D+1 0.00000 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000 -0.00302
26 12D-2 0.00000 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00000 0.00000 0.00000 0.00000 0.00334
28 13D+1 0.00000 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00578
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 -0.00197
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 -0.00342
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 1.08833 0.00000
38 15F+1 0.00000 0.00000 1.33293 0.00000 0.00000
39 15F-1 0.00000 1.08860 0.00000 0.00000 0.00000
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Alpha Density Matrix:
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Beta Density Matrix:
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45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
26 27 28 29 30
26 12D-2 0.00000
27 13D 0 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00000 0.00000 0.00000 0.00000 0.00001
31 13D-2 0.00000 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00000 0.00000 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00001
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
31 32 33 34 35
31 13D-2 0.00000
32 14D 0 0.00000 0.00001
33 14D+1 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00000 0.00000 0.00000 0.00000 0.00002
36 14D-2 0.00000 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00000 0.00000 0.00000 0.00000 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00000 0.00000
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00000 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
36 37 38 39 40
36 14D-2 0.00000
37 15F 0 0.00000 0.00001
38 15F+1 0.00000 0.00000 0.00000
39 15F-1 0.00000 0.00000 0.00000 0.00005
40 15F+2 0.00000 0.00000 0.00000 0.00000 0.00002
41 15F-2 0.00000 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00000 0.00000 0.00000 0.00000 0.00000
43 15F-3 0.00000 0.00000 0.00000 0.00000 0.00000
44 16F 0 0.00000 0.00001 0.00000 0.00000 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00003 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00001
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00000
41 42 43 44 45
41 15F-2 0.00000
42 15F+3 0.00000 0.00003
43 15F-3 0.00000 0.00000 0.00009
44 16F 0 0.00000 0.00000 0.00000 0.00001
45 16F+1 0.00000 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00000 0.00000 0.00000 0.00000 0.00000
47 16F+2 0.00000 0.00000 0.00000 0.00000 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00002 0.00000 0.00000 0.00000
50 16F-3 0.00000 0.00000 0.00005 0.00000 0.00000
46 47 48 49 50
46 16F-1 0.00003
47 16F+2 0.00000 0.00002
48 16F-2 0.00000 0.00000 0.00000
49 16F+3 0.00000 0.00000 0.00000 0.00003
50 16F-3 0.00000 0.00000 0.00000 0.00000 0.00005
Gross orbital populations:
Total Alpha Beta Spin
1 1 Cl 1S 1.99998 0.99999 0.99999 0.00000
2 2S 1.90396 0.95198 0.95198 0.00000
3 3S 1.19794 0.59897 0.59897 0.00000
4 4S 0.19842 0.09921 0.09921 0.00000
5 5S 0.69376 0.34688 0.34688 0.00000
6 6S 0.00587 0.00294 0.00294 0.00000
7 7PX 1.96338 0.98169 0.98169 0.00000
8 7PY 1.95127 0.98071 0.97056 0.01015
9 7PZ 1.96338 0.98169 0.98169 0.00000
10 8PX 1.07027 0.53513 0.53513 0.00000
11 8PY 0.56524 0.56653 -0.00129 0.56782
12 8PZ 1.07027 0.53513 0.53513 0.00000
13 9PX 0.40395 0.20197 0.20197 0.00000
14 9PY 0.23872 0.20821 0.03051 0.17770
15 9PZ 0.40395 0.20197 0.20197 0.00000
16 10PX 0.55027 0.27514 0.27514 0.00000
17 10PY 0.24340 0.24317 0.00023 0.24294
18 10PZ 0.55027 0.27514 0.27514 0.00000
19 11PX 0.01202 0.00601 0.00601 0.00000
20 11PY 0.00098 0.00099 -0.00002 0.00101
21 11PZ 0.01202 0.00601 0.00601 0.00000
22 12D 0 0.00000 0.00000 0.00000 0.00000
23 12D+1 0.00000 0.00000 0.00000 0.00000
24 12D-1 0.00000 0.00000 0.00000 0.00000
25 12D+2 0.00000 0.00000 0.00000 0.00000
26 12D-2 0.00000 0.00000 0.00000 0.00000
27 13D 0 0.00001 0.00000 0.00000 0.00000
28 13D+1 0.00000 0.00000 0.00000 0.00000
29 13D-1 0.00000 0.00000 0.00000 0.00000
30 13D+2 0.00002 0.00001 0.00001 0.00000
31 13D-2 0.00000 0.00000 0.00000 0.00000
32 14D 0 0.00001 0.00000 0.00000 0.00000
33 14D+1 0.00000 0.00000 0.00000 0.00000
34 14D-1 0.00000 0.00000 0.00000 0.00000
35 14D+2 0.00003 0.00001 0.00001 0.00000
36 14D-2 0.00000 0.00000 0.00000 0.00000
37 15F 0 0.00002 0.00001 0.00001 0.00000
38 15F+1 0.00000 0.00000 0.00000 0.00000
39 15F-1 0.00008 0.00008 0.00000 0.00008
40 15F+2 0.00004 0.00002 0.00002 0.00000
41 15F-2 0.00000 0.00000 0.00000 0.00000
42 15F+3 0.00005 0.00003 0.00003 0.00000
43 15F-3 0.00014 0.00014 0.00000 0.00014
44 16F 0 0.00002 0.00001 0.00001 0.00000
45 16F+1 0.00000 0.00000 0.00000 0.00000
46 16F-1 0.00006 0.00006 0.00000 0.00006
47 16F+2 0.00003 0.00002 0.00002 0.00000
48 16F-2 0.00000 0.00000 0.00000 0.00000
49 16F+3 0.00005 0.00002 0.00002 0.00000
50 16F-3 0.00010 0.00010 0.00000 0.00010
Condensed to atoms (all electrons):
1
1 Cl 17.000000
Atomic-Atomic Spin Densities.
1
1 Cl 1.000000
Mulliken charges and spin densities:
1 2
1 Cl 0.000000 1.000000
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 Cl 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 27.6794
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -13.1435 YY= -10.9428 ZZ= -13.1435
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.7336 YY= 1.4672 ZZ= -0.7336
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000
XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000
YYZ= 0.0000 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -15.4507 YYYY= -10.8844 ZZZZ= -15.4507 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.3891 XXZZ= -5.1502 YYZZ= -4.3891
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-1.094313873621D+03 KE= 4.594648096864D+02
Symmetry AG KE= 3.240829154675D+02
Symmetry B1G KE= 3.120523363981D-37
Symmetry B2G KE=-2.575518050259D-54
Symmetry B3G KE= 3.120523363980D-37
Symmetry AU KE= 2.256078740389D-36
Symmetry B1U KE= 4.588967936401D+01
Symmetry B2U KE= 4.360253549085D+01
Symmetry B3U KE= 4.588967936401D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -104.891072 137.136843
2 (A1G)--O -10.613551 21.797959
3 (T1U)--O -8.098103 20.665282
4 (T1U)--O -8.074254 20.665282
5 (T1U)--O -8.074254 20.605599
6 (A1G)--O -1.132139 3.106655
7 O -0.569875 2.279557
8 O -0.506906 2.279557
9 O -0.506906 2.391338
10 V 0.106539 0.216563
11 V 0.114237 0.239461
12 V 0.114237 0.239461
13 V 0.121943 0.401382
14 V 0.315956 0.538119
15 (T2G)--V 0.323592 0.536472
16 (T2G)--V 0.323592 0.536472
17 V 0.341945 0.534207
18 (T2G)--V 0.341945 0.534207
19 V 0.587585 1.509928
20 V 0.617849 1.576951
21 V 0.617849 1.576951
22 V 0.855568 1.689148
23 (T2G)--V 0.869292 1.689788
24 (T2G)--V 0.869292 1.689788
25 V 0.888949 2.991558
26 (T2G)--V 0.904596 1.689812
27 V 0.904596 1.689812
28 V 1.141571 1.309735
29 V 1.145671 1.309326
30 V 1.145671 1.309326
31 (A2U)--V 1.158088 1.308876
32 V 1.158088 1.308876
33 V 1.178210 1.308196
34 V 1.178210 1.308196
35 V 2.442127 4.331033
36 (T2G)--V 2.454562 4.332507
37 (T2G)--V 2.454562 4.332507
38 (T2G)--V 2.491869 4.334747
39 V 2.491869 4.334747
40 (T1U)--V 2.590451 8.716655
41 (T1U)--V 2.639162 8.678728
42 (T1U)--V 2.639162 8.678728
43 V 2.978724 3.908991
44 V 2.985438 3.909504
45 V 2.985438 3.909504
46 (A2U)--V 3.005678 3.910105
47 V 3.005678 3.910105
48 V 3.038778 3.910784
49 V 3.038778 3.910784
50 (A1G)--V 5.002756 14.603770
Total kinetic energy from orbitals= 4.618561480101D+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
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -2.778287 5.556573 -2.778287
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 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 -2.7783 -145.409 -51.886 -48.503 1.0000 0.0000 0.0000
1 Cl(35) Bbb -2.7783 -145.409 -51.886 -48.503 0.0000 0.0000 1.0000
Bcc 5.5566 290.818 103.771 97.006 0.0000 1.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Apr 5 14:36:42 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVTZ\Cl1(2)\LOOS\05-Apr-
2019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVTZ pop=full gfpr
int\\G2\\0,2\Cl\\Version=ES64L-G09RevD.01\HF=-459.4801984\MP2=-459.681
6758\MP3=-459.7011925\PUHF=-459.4801984\PMP2-0=-459.6816758\MP4SDQ=-45
9.70173\CCSD=-459.7013426\CCSD(T)=-459.7083185\RMSD=3.109e-09\PG=OH [O
(Cl1)]\\@
A true friend is someone who is there for
you when he'd rather be anywhere else.
-- Len Wein
Job cpu time: 0 days 0 hours 2 minutes 45.2 seconds.
File lengths (MBytes): RWF= 64 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Fri Apr 5 14:36:42 2019.
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