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srDFT_G2/G09/Small_core/Atoms/vtz/Cl.out
Emmanuel Giner 1ceb42d8bf moved the Large_core data in an other folder
2019-03-27 13:39:18 +01:00

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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/41746/Gau-2385.inp" -scrdir="/mnt/beegfs/tmpdir/41746/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 2386.
Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013,
Gaussian, Inc. All Rights Reserved.
This is part of the Gaussian(R) 09 program. It is based on
the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
University), and the Gaussian 82(TM) system (copyright 1983,
Carnegie Mellon University). Gaussian is a federally registered
trademark of Gaussian, Inc.
This software contains proprietary and confidential information,
including trade secrets, belonging to Gaussian, Inc.
This software is provided under written license and may be
used, copied, transmitted, or stored only in accord with that
written license.
The following legend is applicable only to US Government
contracts under FAR:
RESTRICTED RIGHTS LEGEND
Use, reproduction and disclosure by the US Government is
subject to restrictions as set forth in subparagraphs (a)
and (c) of the Commercial Computer Software - Restricted
Rights clause in FAR 52.227-19.
Gaussian, Inc.
340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
---------------------------------------------------------------
Warning -- This program may not be used in any manner that
competes with the business of Gaussian, Inc. or will provide
assistance to any competitor of Gaussian, Inc. The licensee
of this program is prohibited from giving any competitor of
Gaussian, Inc. access to this program. By using this program,
the user acknowledges that Gaussian, Inc. is engaged in the
business of creating and licensing software in the field of
computational chemistry and represents and warrants to the
licensee that it is not a competitor of Gaussian, Inc. and that
it will not use this program in any manner prohibited above.
---------------------------------------------------------------
Cite this work as:
Gaussian 09, Revision D.01,
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria,
M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci,
G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian,
A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada,
M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima,
Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr.,
J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers,
K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand,
K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi,
M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross,
V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann,
O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski,
R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth,
P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels,
O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski,
and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013.
******************************************
Gaussian 09: ES64L-G09RevD.01 24-Apr-2013
27-Mar-2019
******************************************
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint
-------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=1,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=3/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Wed Mar 27 12:46:31 2019, MaxMem= 0 cpu: 0.1
(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 Wed Mar 27 12:46:32 2019, MaxMem= 33554432 cpu: 0.2
(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 Wed Mar 27 12:46:32 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: 13 primitive shells out of 60 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 P 6 bf 6 - 8 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 7 P 6 bf 9 - 11 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 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
0.1022000000D+01 0.1000000000D+01
Atom Cl1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
0.1301000000D+00 0.1000000000D+01
Atom Cl1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
0.1046000000D+01 0.1000000000D+01
Atom Cl1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
0.3440000000D+00 0.1000000000D+01
Atom Cl1 Shell 12 F 1 bf 28 - 34 0.000000000000 0.000000000000 0.000000000000
0.7060000000D+00 0.1000000000D+01
There are 11 symmetry adapted cartesian basis functions of AG symmetry.
There are 2 symmetry adapted cartesian basis functions of B1G symmetry.
There are 2 symmetry adapted cartesian basis functions of B2G symmetry.
There are 2 symmetry adapted cartesian basis functions of B3G symmetry.
There are 1 symmetry adapted cartesian basis functions of AU symmetry.
There are 7 symmetry adapted cartesian basis functions of B1U symmetry.
There are 7 symmetry adapted cartesian basis functions of B2U symmetry.
There are 7 symmetry adapted cartesian basis functions of B3U symmetry.
There are 9 symmetry adapted basis functions of AG symmetry.
There are 2 symmetry adapted basis functions of B1G symmetry.
There are 2 symmetry adapted basis functions of B2G symmetry.
There are 2 symmetry adapted basis functions of B3G symmetry.
There are 1 symmetry adapted basis functions of AU symmetry.
There are 6 symmetry adapted basis functions of B1U symmetry.
There are 6 symmetry adapted basis functions of B2U symmetry.
There are 6 symmetry adapted basis functions of B3U symmetry.
34 basis functions, 94 primitive gaussians, 39 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 Wed Mar 27 12:46:32 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= 34 RedAO= T EigKep= 7.50D-02 NBF= 9 2 2 2 1 6 6 6
NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 9 2 2 2 1 6 6 6
Leave Link 302 at Wed Mar 27 12:46:32 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Wed Mar 27 12:46:33 2019, MaxMem= 33554432 cpu: 0.1
(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= -458.971771620699
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U)
(T1U)
Virtual (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (EG) (T2G)
(EG) (T2G) (T2G) (T2G) (EG) (EG) (A2U) (?A) (?A)
(?A) (?A) (?A) (?A) (T1U) (T1U) (T1U) (A1G)
Leave Link 401 at Wed Mar 27 12:46:33 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=2178331.
IVT= 24221 IEndB= 24221 NGot= 33554432 MDV= 33477488
LenX= 33477488 LenY= 33475526
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= 595 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= -459.459679453695
DIIS: error= 9.50D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -459.459679453695 IErMin= 1 ErrMin= 9.50D-02
ErrMax= 9.50D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-01 BMatP= 1.20D-01
IDIUse=3 WtCom= 5.05D-02 WtEn= 9.50D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.672 Goal= None Shift= 0.000
GapD= 0.672 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=4.77D-03 MaxDP=9.30D-02 OVMax= 5.93D-02
Cycle 2 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -459.479381442988 Delta-E= -0.019701989293 Rises=F Damp=F
DIIS: error= 4.82D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -459.479381442988 IErMin= 2 ErrMin= 4.82D-03
ErrMax= 4.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.64D-04 BMatP= 1.20D-01
IDIUse=3 WtCom= 9.52D-01 WtEn= 4.82D-02
Coeff-Com: 0.219D-01 0.978D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.209D-01 0.979D+00
Gap= 0.659 Goal= None Shift= 0.000
RMSDP=7.63D-04 MaxDP=1.18D-02 DE=-1.97D-02 OVMax= 1.31D-02
Cycle 3 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -459.479803880174 Delta-E= -0.000422437186 Rises=F Damp=F
DIIS: error= 1.50D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -459.479803880174 IErMin= 3 ErrMin= 1.50D-03
ErrMax= 1.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-05 BMatP= 8.64D-04
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.50D-02
Coeff-Com: -0.818D-02 0.143D+00 0.865D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.805D-02 0.141D+00 0.867D+00
Gap= 0.663 Goal= None Shift= 0.000
RMSDP=1.95D-04 MaxDP=3.46D-03 DE=-4.22D-04 OVMax= 3.58D-03
Cycle 4 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -459.479836034971 Delta-E= -0.000032154797 Rises=F Damp=F
DIIS: error= 1.39D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -459.479836034971 IErMin= 4 ErrMin= 1.39D-04
ErrMax= 1.39D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-07 BMatP= 4.79D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.39D-03
Coeff-Com: -0.219D-03-0.223D-01 0.183D-01 0.100D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.219D-03-0.223D-01 0.182D-01 0.100D+01
Gap= 0.662 Goal= None Shift= 0.000
RMSDP=2.54D-05 MaxDP=5.10D-04 DE=-3.22D-05 OVMax= 4.49D-04
Cycle 5 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -459.479836506636 Delta-E= -0.000000471665 Rises=F Damp=F
DIIS: error= 9.98D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -459.479836506636 IErMin= 5 ErrMin= 9.98D-06
ErrMax= 9.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-09 BMatP= 6.25D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.676D-04 0.186D-02-0.609D-02-0.127D+00 0.113D+01
Coeff: 0.676D-04 0.186D-02-0.609D-02-0.127D+00 0.113D+01
Gap= 0.662 Goal= None Shift= 0.000
RMSDP=2.85D-06 MaxDP=3.57D-05 DE=-4.72D-07 OVMax= 2.94D-05
Cycle 6 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -459.479836512111 Delta-E= -0.000000005475 Rises=F Damp=F
DIIS: error= 2.15D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -459.479836512111 IErMin= 6 ErrMin= 2.15D-06
ErrMax= 2.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-11 BMatP= 3.46D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.112D-04 0.119D-03 0.118D-02-0.361D-02-0.137D+00 0.114D+01
Coeff: -0.112D-04 0.119D-03 0.118D-02-0.361D-02-0.137D+00 0.114D+01
Gap= 0.662 Goal= None Shift= 0.000
RMSDP=4.28D-07 MaxDP=6.13D-06 DE=-5.48D-09 OVMax= 7.21D-06
Cycle 7 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -459.479836512223 Delta-E= -0.000000000112 Rises=F Damp=F
DIIS: error= 9.69D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -459.479836512223 IErMin= 7 ErrMin= 9.69D-08
ErrMax= 9.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-13 BMatP= 9.72D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.314D-06-0.296D-04-0.315D-04 0.188D-02-0.216D-03-0.864D-01
Coeff-Com: 0.108D+01
Coeff: 0.314D-06-0.296D-04-0.315D-04 0.188D-02-0.216D-03-0.864D-01
Coeff: 0.108D+01
Gap= 0.662 Goal= None Shift= 0.000
RMSDP=1.61D-08 MaxDP=2.95D-07 DE=-1.12D-10 OVMax= 1.46D-07
Cycle 8 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -459.479836512222 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 4.62D-09 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 7 EnMin= -459.479836512223 IErMin= 8 ErrMin= 4.62D-09
ErrMax= 4.62D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-16 BMatP= 2.87D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.460D-07 0.399D-05 0.452D-05-0.267D-03 0.227D-03 0.103D-01
Coeff-Com: -0.152D+00 0.114D+01
Coeff: -0.460D-07 0.399D-05 0.452D-05-0.267D-03 0.227D-03 0.103D-01
Coeff: -0.152D+00 0.114D+01
Gap= 0.662 Goal= None Shift= 0.000
RMSDP=8.11D-10 MaxDP=1.05D-08 DE= 4.55D-13 OVMax= 1.25D-08
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done: E(ROHF) = -459.479836512 A.U. after 8 cycles
NFock= 8 Conv=0.81D-09 -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= 4.594819365402D+02 PE=-1.094363143801D+03 EE= 1.754013707488D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Wed Mar 27 12:46:34 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= 1.30D-01 ExpMax= 4.56D+05 ExpMxC= 1.44D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 5.13D-06
Largest core mixing into a valence orbital is 2.20D-06
Largest valence mixing into a core orbital is 5.34D-06
Largest core mixing into a valence orbital is 2.36D-06
Range of M.O.s used for correlation: 2 34
NBasis= 34 NAE= 9 NBE= 8 NFC= 1 NFV= 0
NROrb= 33 NOA= 8 NOB= 7 NVA= 25 NVB= 26
Singles contribution to E2= -0.3611441736D-02
Leave Link 801 at Wed Mar 27 12:46:34 2019, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 8 LenV= 33295774
LASXX= 14810 LTotXX= 14810 LenRXX= 14810
LTotAB= 17788 MaxLAS= 205920 LenRXY= 205920
NonZer= 228888 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 941626
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= 33295774
LASXX= 13363 LTotXX= 13363 LenRXX= 180180
LTotAB= 9079 MaxLAS= 180180 LenRXY= 9079
NonZer= 200277 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 910155
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 = 0.9359568097D-02 E2= -0.2985145685D-01
alpha-beta T2 = 0.4314052416D-01 E2= -0.1463473944D+00
beta-beta T2 = 0.4705908520D-02 E2= -0.1693407114D-01
ANorm= 0.1029153656D+01
E2 = -0.1967443641D+00 EUMP2 = -0.45967658087635D+03
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.45947983651D+03 E(PMP2)= -0.45967658088D+03
Leave Link 804 at Wed Mar 27 12:46:36 2019, MaxMem= 33554432 cpu: 1.4
(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=2123824.
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= 595 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)= 0.23617009D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 2.9916869D-02 conv= 1.00D-05.
RLE energy= -0.1927184263
E3= -0.19529558D-01 EROMP3= -0.45969611043D+03
E4(SDQ)= -0.77432295D-03 ROMP4(SDQ)= -0.45969688476D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.19263185 E(Corr)= -459.67246836
NORM(A)= 0.10276355D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 162
NAB= 56 NAA= 28 NBB= 21.
Norm of the A-vectors is 1.7203386D-01 conv= 1.00D-05.
RLE energy= -0.1963380272
DE(Corr)= -0.21176574 E(CORR)= -459.69160225 Delta=-1.91D-02
NORM(A)= 0.10288972D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 162
NAB= 56 NAA= 28 NBB= 21.
Norm of the A-vectors is 1.4608502D-01 conv= 1.00D-05.
RLE energy= -0.2202905180
DE(Corr)= -0.21248113 E(CORR)= -459.69231764 Delta=-7.15D-04
NORM(A)= 0.10387561D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 162
NAB= 56 NAA= 28 NBB= 21.
Norm of the A-vectors is 2.5831720D-02 conv= 1.00D-05.
RLE energy= -0.2142924386
DE(Corr)= -0.21727377 E(CORR)= -459.69711028 Delta=-4.79D-03
NORM(A)= 0.10361694D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 162
NAB= 56 NAA= 28 NBB= 21.
Norm of the A-vectors is 1.7330323D-02 conv= 1.00D-05.
RLE energy= -0.2166968635
DE(Corr)= -0.21619178 E(CORR)= -459.69602829 Delta= 1.08D-03
NORM(A)= 0.10372776D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 162
NAB= 56 NAA= 28 NBB= 21.
Norm of the A-vectors is 4.1405097D-04 conv= 1.00D-05.
RLE energy= -0.2166697375
DE(Corr)= -0.21668044 E(CORR)= -459.69651695 Delta=-4.89D-04
NORM(A)= 0.10372649D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 162
NAB= 56 NAA= 28 NBB= 21.
Norm of the A-vectors is 1.1658822D-04 conv= 1.00D-05.
RLE energy= -0.2166775171
DE(Corr)= -0.21667514 E(CORR)= -459.69651166 Delta= 5.29D-06
NORM(A)= 0.10372688D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 162
NAB= 56 NAA= 28 NBB= 21.
Norm of the A-vectors is 3.4630296D-05 conv= 1.00D-05.
RLE energy= -0.2166764399
DE(Corr)= -0.21667664 E(CORR)= -459.69651315 Delta=-1.49D-06
NORM(A)= 0.10372683D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 162
NAB= 56 NAA= 28 NBB= 21.
Norm of the A-vectors is 8.3601540D-06 conv= 1.00D-05.
RLE energy= -0.2166765018
DE(Corr)= -0.21667649 E(CORR)= -459.69651301 Delta= 1.45D-07
NORM(A)= 0.10372684D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 162
NAB= 56 NAA= 28 NBB= 21.
Norm of the A-vectors is 1.8410788D-06 conv= 1.00D-05.
RLE energy= -0.2166764855
DE(Corr)= -0.21667650 E(CORR)= -459.69651301 Delta=-4.05D-09
NORM(A)= 0.10372684D+01
CI/CC converged in 10 iterations to DelEn=-4.05D-09 Conv= 1.00D-07 ErrA1= 1.84D-06 Conv= 1.00D-05
Largest amplitude= 4.88D-02
Time for triples= 103.49 seconds.
T4(CCSD)= -0.62793192D-02
T5(CCSD)= -0.19639515D-04
CCSD(T)= -0.45970281197D+03
Discarding MO integrals.
Leave Link 913 at Wed Mar 27 12:49:56 2019, MaxMem= 33554432 cpu: 111.5
(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 (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (?A) (?A)
(?A)
Virtual (?A) (?A) (?A) (?B) (?B) (T2G) (T2G) (?B) (T2G)
(?B) (T2G) (T2G) (?B) (T2G) (?A) (?A) (?A) (?A)
(A2U) (?A) (?A) (?A) (?A) (?A) (A1G)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -104.88824 -10.61131 -8.09582 -8.07200 -8.07200
Alpha occ. eigenvalues -- -1.13077 -0.56859 -0.50568 -0.50568
Alpha virt. eigenvalues -- 0.44800 0.47892 0.47892 0.57620 0.58532
Alpha virt. eigenvalues -- 0.59948 0.59948 0.63881 0.63881 2.16162
Alpha virt. eigenvalues -- 2.17506 2.17506 2.21471 2.21471 2.32466
Alpha virt. eigenvalues -- 2.33197 2.33197 2.35382 2.35382 2.38893
Alpha virt. eigenvalues -- 2.38893 2.47878 2.52828 2.52828 4.46658
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O
Eigenvalues -- -104.88824 -10.61131 -8.09582 -8.07200 -8.07200
1 1 Cl 1S 0.99954 -0.28121 0.00000 0.00000 0.00000
2 2S 0.00192 0.97910 0.00000 0.00000 0.00000
3 3S 0.00014 -0.00727 0.00000 0.00000 0.00000
4 4S -0.00038 0.07902 0.00000 0.00000 0.00000
5 5S -0.00005 0.00225 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.97364 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.97184
8 6PZ 0.00000 0.00000 0.00000 0.97364 0.00000
9 7PX 0.00000 0.00000 -0.00498 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 -0.00617
11 7PZ 0.00000 0.00000 0.00000 -0.00498 0.00000
12 8PX 0.00000 0.00000 0.05686 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.06081
14 8PZ 0.00000 0.00000 0.00000 0.05686 0.00000
15 9PX 0.00000 0.00000 0.00153 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00226
17 9PZ 0.00000 0.00000 0.00000 0.00153 0.00000
18 10D 0 0.00000 -0.00037 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 -0.00001 -0.00064 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00024 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 0.00041 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 -0.00010 0.00000
29 12F+1 0.00000 0.00000 -0.00004 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 -0.00013
31 12F+2 0.00000 0.00000 0.00000 -0.00013 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.00000 -0.00015 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 -0.00016
6 7 8 9 10
(A1G)--O O O O V
Eigenvalues -- -1.13077 -0.56859 -0.50568 -0.50568 0.44800
1 1 Cl 1S 0.08509 0.00000 0.00000 0.00000 0.00000
2 2S -0.31467 0.00000 0.00000 0.00000 0.00000
3 3S 0.62223 0.00000 0.00000 0.00000 0.00000
4 4S 0.07598 0.00000 0.00000 0.00000 0.00000
5 5S 0.39442 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 -0.26094 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 -0.26699 0.13153
8 6PZ 0.00000 0.00000 -0.26094 0.00000 0.00000
9 7PX 0.00000 0.55637 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.58986 -1.12123
11 7PZ 0.00000 0.00000 0.55637 0.00000 0.00000
12 8PX 0.00000 0.26221 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.26316 -0.03551
14 8PZ 0.00000 0.00000 0.26221 0.00000 0.00000
15 9PX 0.00000 0.34918 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.30800 1.39263
17 9PZ 0.00000 0.00000 0.34918 0.00000 0.00000
18 10D 0 0.00002 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 0.00003 0.00000 0.00000 0.00000 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00226 0.00000 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00392 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 -0.00367 0.00000 0.00000
29 12F+1 0.00000 -0.00150 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 -0.00982 0.00346
31 12F+2 0.00000 0.00000 -0.00474 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 -0.00580 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 -0.01268 0.00447
11 12 13 14 15
V V V V (T2G)--V
Eigenvalues -- 0.47892 0.47892 0.57620 0.58532 0.59948
1 1 Cl 1S 0.00000 0.00000 -0.09806 -0.00957 0.00000
2 2S 0.00000 0.00000 -0.18258 -0.02073 0.00000
3 3S 0.00000 0.00000 -1.81056 -0.17847 0.00000
4 4S 0.00000 0.00000 -0.01780 0.00529 0.00000
5 5S 0.00000 0.00000 1.95564 0.18350 0.00000
6 6PX 0.00000 0.13922 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.13922 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 -1.13600 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ -1.13600 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 -0.04556 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ -0.04556 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 1.38205 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 1.38205 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.00000 0.00066 0.08532 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 0.16920
21 10D+2 0.00000 0.00000 0.00115 0.14778 0.00000
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 -0.04737 0.44214 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 0.88968
26 11D+2 0.00000 0.00000 -0.08205 0.76581 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00279 0.00000 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00114 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00360 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 0.00441 0.00000 0.00000 0.00000
34 12F-3 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
(T2G)--V V (T2G)--V V (T2G)--V
Eigenvalues -- 0.59948 0.63881 0.63881 2.16162 2.17506
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00130 0.00000
2 2S 0.00000 0.00000 0.00000 0.01111 0.00000
3 3S 0.00000 0.00000 0.00000 0.03619 0.00000
4 4S 0.00000 0.00000 0.00000 -0.01120 0.00000
5 5S 0.00000 0.00000 0.00000 -0.03143 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000
18 10D 0 0.00000 0.14580 0.00000 0.61757 0.00000
19 10D+1 0.00000 0.00000 0.16836 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 1.23535
21 10D+2 0.00000 -0.08418 0.00000 1.06967 0.00000
22 10D-2 0.16920 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.77100 0.00000 -0.43696 0.00000
24 11D+1 0.00000 0.00000 0.89028 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 -0.87361
26 11D+2 0.00000 -0.44514 0.00000 -0.75685 0.00000
27 11D-2 0.88968 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
21 22 23 24 25
(T2G)--V V (T2G)--V V V
Eigenvalues -- 2.17506 2.21471 2.21471 2.32466 2.33197
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
7 6PY 0.00000 0.00000 0.00000 -0.03033 0.00000
8 6PZ 0.00000 0.00000 0.00000 0.00000 -0.02112
9 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
10 7PY 0.00000 0.00000 0.00000 -0.06322 0.00000
11 7PZ 0.00000 0.00000 0.00000 0.00000 -0.05083
12 8PX 0.00000 0.00000 0.00000 0.00000 0.00000
13 8PY 0.00000 0.00000 0.00000 0.08138 0.00000
14 8PZ 0.00000 0.00000 0.00000 0.00000 0.05953
15 9PX 0.00000 0.00000 0.00000 0.00000 0.00000
16 9PY 0.00000 0.00000 0.00000 0.02599 0.00000
17 9PZ 0.00000 0.00000 0.00000 0.00000 0.01755
18 10D 0 0.00000 1.06995 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 1.23547 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 -0.61773 0.00000 0.00000 0.00000
22 10D-2 1.23535 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 -0.75604 0.00000 0.00000 0.00000
24 11D+1 0.00000 0.00000 -0.87300 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.43650 0.00000 0.00000 0.00000
27 11D-2 -0.87361 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00000 0.00000 0.61208
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.61180 0.00000
31 12F+2 0.00000 0.00000 0.00000 0.00000 0.79019
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 0.78982 0.00000
26 27 28 29 30
V V (A2U)--V V V
Eigenvalues -- 2.33197 2.35382 2.35382 2.38893 2.38893
1 1 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000 0.00000 0.00000
5 5S 0.00000 0.00000 0.00000 0.00000 0.00000
6 6PX -0.02112 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 -0.05083 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 0.05953 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 0.01755 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 0.79057 0.00000
29 12F+1 0.24988 0.00000 0.00000 0.00000 0.96825
30 12F-1 0.00000 0.79057 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00000 -0.61237 0.00000
32 12F-2 0.00000 0.00000 1.00000 0.00000 0.00000
33 12F+3 0.96778 0.00000 0.00000 0.00000 -0.25000
34 12F-3 0.00000 -0.61237 0.00000 0.00000 0.00000
31 32 33 34
V V V (A1G)--V
Eigenvalues -- 2.47878 2.52828 2.52828 4.46658
1 1 Cl 1S 0.00000 0.00000 0.00000 -0.01292
2 2S 0.00000 0.00000 0.00000 -2.64881
3 3S 0.00000 0.00000 0.00000 -3.41417
4 4S 0.00000 0.00000 0.00000 3.74236
5 5S 0.00000 0.00000 0.00000 1.40870
6 6PX 0.00000 0.63643 0.00000 0.00000
7 6PY 0.63794 0.00000 0.00000 0.00000
8 6PZ 0.00000 0.00000 0.63643 0.00000
9 7PX 0.00000 1.97926 0.00000 0.00000
10 7PY 1.97763 0.00000 0.00000 0.00000
11 7PZ 0.00000 0.00000 1.97926 0.00000
12 8PX 0.00000 -1.92622 0.00000 0.00000
13 8PY -1.92538 0.00000 0.00000 0.00000
14 8PZ 0.00000 0.00000 -1.92622 0.00000
15 9PX 0.00000 -0.72555 0.00000 0.00000
16 9PY -0.72372 0.00000 0.00000 0.00000
17 9PZ 0.00000 0.00000 -0.72555 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00174
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 0.00000
21 10D+2 0.00000 0.00000 0.00000 0.00301
22 10D-2 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00000 -0.00221
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00000 0.00000 0.00000 -0.00383
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.01835 0.00000
29 12F+1 0.00000 0.00749 0.00000 0.00000
30 12F-1 0.02445 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.02369 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 0.02901 0.00000 0.00000
34 12F-3 0.03156 0.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 Cl 1S 1.08539
2 2S -0.30019 1.05766
3 3S 0.05513 -0.20291 0.38722
4 4S -0.01614 0.05346 0.04670 0.01202
5 5S 0.03288 -0.12191 0.24540 0.03015 0.15557
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 0.00010 -0.00037 0.00001 -0.00003 0.00001
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 0.00017 -0.00063 0.00002 -0.00005 0.00001
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00013 -0.00048 0.00141 0.00019 0.00089
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 0.00022 -0.00083 0.00244 0.00033 0.00155
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
6 7 8 9 10
6 6PX 1.01606
7 6PY 0.00000 1.01575
8 6PZ 0.00000 0.00000 1.01606
9 7PX -0.15002 0.00000 0.00000 0.30957
10 7PY 0.00000 -0.16348 0.00000 0.00000 0.34797
11 7PZ 0.00000 0.00000 -0.15002 0.00000 0.00000
12 8PX -0.01306 0.00000 0.00000 0.14560 0.00000
13 8PY 0.00000 -0.01116 0.00000 0.00000 0.15485
14 8PZ 0.00000 0.00000 -0.01306 0.00000 0.00000
15 9PX -0.08962 0.00000 0.00000 0.19427 0.00000
16 9PY 0.00000 -0.08004 0.00000 0.00000 0.18166
17 9PZ 0.00000 0.00000 -0.08962 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 0.00086 0.00000 0.00000
29 12F+1 0.00035 0.00000 0.00000 -0.00083 0.00000
30 12F-1 0.00000 0.00250 0.00000 0.00000 -0.00579
31 12F+2 0.00000 0.00000 0.00111 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00136 0.00000 0.00000 -0.00323 0.00000
34 12F-3 0.00000 0.00323 0.00000 0.00000 -0.00748
11 12 13 14 15
11 7PZ 0.30957
12 8PX 0.00000 0.07199
13 8PY 0.00000 0.00000 0.07295
14 8PZ 0.14560 0.00000 0.00000 0.07199
15 9PX 0.00000 0.09165 0.00000 0.00000 0.12193
16 9PY 0.00000 0.00000 0.08119 0.00000 0.00000
17 9PZ 0.19427 0.00000 0.00000 0.09165 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 -0.00204 0.00000 0.00000 -0.00097 0.00000
29 12F+1 0.00000 -0.00040 0.00000 0.00000 -0.00052
30 12F-1 0.00000 0.00000 -0.00259 0.00000 0.00000
31 12F+2 -0.00263 0.00000 0.00000 -0.00125 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 -0.00153 0.00000 0.00000 -0.00203
34 12F-3 0.00000 0.00000 -0.00335 0.00000 0.00000
16 17 18 19 20
16 9PY 0.09487
17 9PZ 0.00000 0.12193
18 10D 0 0.00000 0.00000 0.00000
19 10D+1 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 -0.00128 0.00000 0.00000 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000 0.00000
30 12F-1 -0.00303 0.00000 0.00000 0.00000 0.00000
31 12F+2 0.00000 -0.00165 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 -0.00391 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 0.00001
24 11D+1 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 0.00001 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
26 27 28 29 30
26 11D+2 0.00002
27 11D-2 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00001
29 12F+1 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00010
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 0.00012
31 32 33 34
31 12F+2 0.00002
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00003
34 12F-3 0.00000 0.00000 0.00000 0.00016
Beta Density Matrix:
1 2 3 4 5
1 1 Cl 1S 1.08539
2 2S -0.30019 1.05766
3 3S 0.05513 -0.20291 0.38722
4 4S -0.01614 0.05346 0.04670 0.01202
5 5S 0.03288 -0.12191 0.24540 0.03015 0.15557
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 0.00010 -0.00037 0.00001 -0.00003 0.00001
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 0.00017 -0.00063 0.00002 -0.00005 0.00001
22 10D-2 0.00000 0.00000 0.00000 0.00000 0.00000
23 11D 0 0.00013 -0.00048 0.00141 0.00019 0.00089
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 0.00022 -0.00083 0.00244 0.00033 0.00155
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
6 7 8 9 10
6 6PX 1.01606
7 6PY 0.00000 0.94447
8 6PZ 0.00000 0.00000 1.01606
9 7PX -0.15002 0.00000 0.00000 0.30957
10 7PY 0.00000 -0.00600 0.00000 0.00000 0.00004
11 7PZ 0.00000 0.00000 -0.15002 0.00000 0.00000
12 8PX -0.01306 0.00000 0.00000 0.14560 0.00000
13 8PY 0.00000 0.05910 0.00000 0.00000 -0.00038
14 8PZ 0.00000 0.00000 -0.01306 0.00000 0.00000
15 9PX -0.08962 0.00000 0.00000 0.19427 0.00000
16 9PY 0.00000 0.00219 0.00000 0.00000 -0.00001
17 9PZ 0.00000 0.00000 -0.08962 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 0.00086 0.00000 0.00000
29 12F+1 0.00035 0.00000 0.00000 -0.00083 0.00000
30 12F-1 0.00000 -0.00012 0.00000 0.00000 0.00000
31 12F+2 0.00000 0.00000 0.00111 0.00000 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00136 0.00000 0.00000 -0.00323 0.00000
34 12F-3 0.00000 -0.00016 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PZ 0.30957
12 8PX 0.00000 0.07199
13 8PY 0.00000 0.00000 0.00370
14 8PZ 0.14560 0.00000 0.00000 0.07199
15 9PX 0.00000 0.09165 0.00000 0.00000 0.12193
16 9PY 0.00000 0.00000 0.00014 0.00000 0.00000
17 9PZ 0.19427 0.00000 0.00000 0.09165 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 -0.00204 0.00000 0.00000 -0.00097 0.00000
29 12F+1 0.00000 -0.00040 0.00000 0.00000 -0.00052
30 12F-1 0.00000 0.00000 -0.00001 0.00000 0.00000
31 12F+2 -0.00263 0.00000 0.00000 -0.00125 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00000 -0.00153 0.00000 0.00000 -0.00203
34 12F-3 0.00000 0.00000 -0.00001 0.00000 0.00000
16 17 18 19 20
16 9PY 0.00001
17 9PZ 0.00000 0.12193
18 10D 0 0.00000 0.00000 0.00000
19 10D+1 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 -0.00128 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 -0.00165 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
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00001
24 11D+1 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 0.00001 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
26 27 28 29 30
26 11D+2 0.00002
27 11D-2 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00001
29 12F+1 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 0.00002 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 0.00000
31 32 33 34
31 12F+2 0.00002
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00003
34 12F-3 0.00000 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 Cl 1S 2.17079
2 2S -0.16421 2.11533
3 3S -0.00449 -0.06149 0.77444
4 4S -0.00468 0.07936 0.06453 0.02404
5 5S 0.00258 -0.06445 0.41969 0.03527 0.31115
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
6 7 8 9 10
6 6PX 2.03211
7 6PY 0.00000 1.96021
8 6PZ 0.00000 0.00000 2.03211
9 7PX -0.04656 0.00000 0.00000 0.61914
10 7PY 0.00000 -0.02630 0.00000 0.00000 0.34801
11 7PZ 0.00000 0.00000 -0.04656 0.00000 0.00000
12 8PX -0.01191 0.00000 0.00000 0.21526 0.00000
13 8PY 0.00000 0.02186 0.00000 0.00000 0.11419
14 8PZ 0.00000 0.00000 -0.01191 0.00000 0.00000
15 9PX -0.01016 0.00000 0.00000 0.27535 0.00000
16 9PY 0.00000 -0.00441 0.00000 0.00000 0.12873
17 9PZ 0.00000 0.00000 -0.01016 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
11 12 13 14 15
11 7PZ 0.61914
12 8PX 0.00000 0.14397
13 8PY 0.00000 0.00000 0.07665
14 8PZ 0.21526 0.00000 0.00000 0.14397
15 9PX 0.00000 0.05843 0.00000 0.00000 0.24386
16 9PY 0.00000 0.00000 0.02593 0.00000 0.00000
17 9PZ 0.27535 0.00000 0.00000 0.05843 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
16 17 18 19 20
16 9PY 0.09487
17 9PZ 0.00000 0.24386
18 10D 0 0.00000 0.00000 0.00000
19 10D+1 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
21 22 23 24 25
21 10D+2 0.00000
22 10D-2 0.00000 0.00000
23 11D 0 0.00000 0.00000 0.00001
24 11D+1 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
26 27 28 29 30
26 11D+2 0.00003
27 11D-2 0.00000 0.00000
28 12F 0 0.00000 0.00000 0.00003
29 12F+1 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00000 0.00000 0.00000 0.00000 0.00010
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
31 32 33 34
31 12F+2 0.00004
32 12F-2 0.00000 0.00000
33 12F+3 0.00000 0.00000 0.00007
34 12F-3 0.00000 0.00000 0.00000 0.00016
Gross orbital populations:
Total Alpha Beta Spin
1 1 Cl 1S 1.99998 0.99999 0.99999 0.00000
2 2S 1.90454 0.95227 0.95227 0.00000
3 3S 1.19269 0.59634 0.59634 0.00000
4 4S 0.19851 0.09926 0.09926 0.00000
5 5S 0.70423 0.35212 0.35212 0.00000
6 6PX 1.96349 0.98174 0.98174 0.00000
7 6PY 1.95136 0.98076 0.97061 0.01015
8 6PZ 1.96349 0.98174 0.98174 0.00000
9 7PX 1.06320 0.53160 0.53160 0.00000
10 7PY 0.56463 0.56581 -0.00118 0.56699
11 7PZ 1.06320 0.53160 0.53160 0.00000
12 8PX 0.40576 0.20288 0.20288 0.00000
13 8PY 0.23862 0.20821 0.03041 0.17780
14 8PZ 0.40576 0.20288 0.20288 0.00000
15 9PX 0.56749 0.28374 0.28374 0.00000
16 9PY 0.24512 0.24496 0.00016 0.24479
17 9PZ 0.56749 0.28374 0.28374 0.00000
18 10D 0 0.00000 0.00000 0.00000 0.00000
19 10D+1 0.00000 0.00000 0.00000 0.00000
20 10D-1 0.00000 0.00000 0.00000 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 0.00001 0.00001 0.00001 0.00000
24 11D+1 0.00000 0.00000 0.00000 0.00000
25 11D-1 0.00000 0.00000 0.00000 0.00000
26 11D+2 0.00003 0.00002 0.00002 0.00000
27 11D-2 0.00000 0.00000 0.00000 0.00000
28 12F 0 0.00003 0.00001 0.00001 0.00000
29 12F+1 0.00000 0.00000 0.00000 0.00000
30 12F-1 0.00010 0.00010 0.00000 0.00010
31 12F+2 0.00004 0.00002 0.00002 0.00000
32 12F-2 0.00000 0.00000 0.00000 0.00000
33 12F+3 0.00007 0.00003 0.00003 0.00000
34 12F-3 0.00016 0.00016 0.00000 0.00016
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>= 27.5335
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= -13.0887 YY= -10.8561 ZZ= -13.0887
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.7442 YY= 1.4884 ZZ= -0.7442
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= -14.9873 YYYY= -10.5889 ZZZZ= -14.9873 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.2621 XXZZ= -4.9958 YYZZ= -4.2621
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-1.094363143689D+03 KE= 4.594819365402D+02
Symmetry AG KE= 3.240820391686D+02
Symmetry B1G KE= 2.978524599147D-37
Symmetry B2G KE= 1.020250765597D-53
Symmetry B3G KE= 2.978524599148D-37
Symmetry AU KE= 2.139730086802D-36
Symmetry B1U KE= 4.589810596180D+01
Symmetry B2U KE= 4.360368544808D+01
Symmetry B3U KE= 4.589810596180D+01
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -104.888242 137.136801
2 (A1G)--O -10.611315 21.798308
3 (T1U)--O -8.095816 20.665766
4 (T1U)--O -8.071999 20.665766
5 (T1U)--O -8.071999 20.606188
6 (A1G)--O -1.130773 3.105911
7 O -0.568589 2.283287
8 O -0.505678 2.283287
9 O -0.505678 2.391310
10 V 0.448000 1.317160
11 V 0.478920 1.401945
12 V 0.478920 1.401945
13 V 0.576199 2.412668
14 V 0.585317 1.396455
15 (T2G)--V 0.599483 1.383698
16 (T2G)--V 0.599483 1.383698
17 V 0.638813 1.382520
18 (T2G)--V 0.638813 1.382520
19 V 2.161618 4.168278
20 (T2G)--V 2.175063 4.169640
21 (T2G)--V 2.175063 4.169640
22 V 2.214714 4.170818
23 (T2G)--V 2.214714 4.170818
24 V 2.324659 3.190580
25 V 2.331970 3.183482
26 V 2.331970 3.183482
27 V 2.353819 3.177000
28 (A2U)--V 2.353819 3.177000
29 V 2.388929 3.177000
30 V 2.388929 3.177000
31 V 2.478783 8.618638
32 V 2.528278 8.589397
33 V 2.528278 8.589397
34 (A1G)--V 4.466579 14.080356
Total kinetic energy from orbitals= 4.618732469039D+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 -2.778648 5.557296 -2.778648
--------------------------------------------------------
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 -2.7786 -145.428 -51.892 -48.510 0.0000 0.0000 1.0000
1 Cl(35) Bbb -2.7786 -145.428 -51.892 -48.510 1.0000 0.0000 0.0000
Bcc 5.5573 290.856 103.785 97.019 0.0000 1.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Wed Mar 27 12:49:57 2019, MaxMem= 33554432 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC1\CC-pVTZ\Cl1(2)\LOOS\27-Mar-2019
\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVTZ pop=full gfprint\\G2\
\0,2\Cl\\Version=ES64L-G09RevD.01\HF=-459.4798365\MP2=-459.6765809\MP3
=-459.6961104\PUHF=-459.4798365\PMP2-0=-459.6765809\MP4SDQ=-459.696884
8\CCSD=-459.696513\CCSD(T)=-459.702812\RMSD=8.108e-10\PG=OH [O(Cl1)]\\
@
IT IS A QUALITY OF REVOLUTIONS NOT TO GO BY OLD LINES OR OLD LAWS,
BUT TO BREAK UP BOTH, AND MAKE NEW ONES.
-- A. LINCOLN (1848)
Job cpu time: 0 days 0 hours 1 minutes 55.7 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Wed Mar 27 12:49:57 2019.
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