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aug
2019-04-05 20:48:30 +02:00
Entering Gaussian System, Link 0=g09
Input=C.inp
Output=C.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/43348/Gau-33936.inp" -scrdir="/mnt/beegfs/tmpdir/43348/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 33937.
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-pVDZ pop=full gfprint
-----------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,7=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 14:09:59 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
C
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= 12
AtmWgt= 12.0000000
NucSpn= 0
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 0.0000000
AtZNuc= 6.0000000
Leave Link 101 at Fri Apr 5 14:09:59 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 6 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry C(3)
Framework group OH[O(C)]
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 6 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Fri Apr 5 14:09:59 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: Aug-CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 2 primitive shells out of 25 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.6665000000D+04 0.6935163173D-03
0.1000000000D+04 0.5341502433D-02
0.2280000000D+03 0.2713667141D-01
0.6471000000D+02 0.1019923853D+00
0.2106000000D+02 0.2755086365D+00
0.7495000000D+01 0.4510864331D+00
0.2797000000D+01 0.2875657448D+00
Atom C1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.6665000000D+04 0.7733547404D-05
0.2280000000D+03 0.2780721367D-03
0.6471000000D+02 -0.2578756542D-02
0.2106000000D+02 -0.8950876838D-02
0.7495000000D+01 -0.1060588547D+00
0.2797000000D+01 -0.1315176856D+00
0.5215000000D+00 0.1099486598D+01
Atom C1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.1596000000D+00 0.1000000000D+01
Atom C1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.4690000000D-01 0.1000000000D+01
Atom C1 Shell 5 P 3 bf 5 - 7 0.000000000000 0.000000000000 0.000000000000
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C1 Shell 6 P 1 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 7 P 1 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
0.4041000000D-01 0.1000000000D+01
Atom C1 Shell 8 D 1 bf 14 - 18 0.000000000000 0.000000000000 0.000000000000
0.5500000000D+00 0.1000000000D+01
Atom C1 Shell 9 D 1 bf 19 - 23 0.000000000000 0.000000000000 0.000000000000
0.1510000000D+00 0.1000000000D+01
There are 10 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 0 symmetry adapted cartesian basis functions of AU symmetry.
There are 3 symmetry adapted cartesian basis functions of B1U symmetry.
There are 3 symmetry adapted cartesian basis functions of B2U symmetry.
There are 3 symmetry adapted cartesian basis functions of B3U symmetry.
There are 8 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 0 symmetry adapted basis functions of AU symmetry.
There are 3 symmetry adapted basis functions of B1U symmetry.
There are 3 symmetry adapted basis functions of B2U symmetry.
There are 3 symmetry adapted basis functions of B3U symmetry.
23 basis functions, 43 primitive gaussians, 25 cartesian basis functions
4 alpha electrons 2 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 14:09:59 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= 23 RedAO= T EigKep= 2.35D-01 NBF= 8 2 2 2 0 3 3 3
NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 2 2 2 0 3 3 3
Leave Link 302 at Fri Apr 5 14:09:59 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 14:09:59 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 4.04D-02 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -37.5276799152319
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U)
Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G)
(EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G)
(T2G) (EG) (EG)
Leave Link 401 at Fri Apr 5 14:10:00 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=891095.
IVT= 21210 IEndB= 21210 NGot= 33554432 MDV= 33519322
LenX= 33519322 LenY= 33518256
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= 276 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= -37.6756470236699
DIIS: error= 3.69D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -37.6756470236699 IErMin= 1 ErrMin= 3.69D-02
ErrMax= 3.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-02 BMatP= 1.36D-02
IDIUse=3 WtCom= 6.31D-01 WtEn= 3.69D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.139 Goal= None Shift= 0.000
GapD= 0.139 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=7.50D-03 MaxDP=8.35D-02 OVMax= 1.24D-01
Cycle 2 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6771738459629 Delta-E= -0.001526822293 Rises=F Damp=T
DIIS: error= 1.79D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -37.6771738459629 IErMin= 2 ErrMin= 1.79D-02
ErrMax= 1.79D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-03 BMatP= 1.36D-02
IDIUse=3 WtCom= 8.21D-01 WtEn= 1.79D-01
Coeff-Com: -0.164D+00 0.116D+01
Coeff-En: 0.408D+00 0.592D+00
Coeff: -0.620D-01 0.106D+01
Gap= 0.107 Goal= None Shift= 0.000
RMSDP=5.96D-03 MaxDP=7.15D-02 DE=-1.53D-03 OVMax= 1.51D-01
Cycle 3 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6755345383736 Delta-E= 0.001639307589 Rises=F Damp=F
DIIS: error= 1.80D-02 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 2 EnMin= -37.6771738459629 IErMin= 2 ErrMin= 1.79D-02
ErrMax= 1.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-03 BMatP= 3.22D-03
IDIUse=3 WtCom= 8.20D-01 WtEn= 1.80D-01
Coeff-Com: -0.383D+00 0.755D+00 0.628D+00
Coeff-En: 0.000D+00 0.565D+00 0.435D+00
Coeff: -0.314D+00 0.721D+00 0.593D+00
Gap= 0.112 Goal= None Shift= 0.000
RMSDP=3.85D-03 MaxDP=4.58D-02 DE= 1.64D-03 OVMax= 6.12D-02
Cycle 4 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6820521968376 Delta-E= -0.006517658464 Rises=F Damp=F
DIIS: error= 6.81D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -37.6820521968376 IErMin= 4 ErrMin= 6.81D-03
ErrMax= 6.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.11D-04 BMatP= 3.13D-03
IDIUse=3 WtCom= 9.32D-01 WtEn= 6.81D-02
Coeff-Com: -0.217D+00 0.440D+00 0.129D+00 0.648D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.202D+00 0.410D+00 0.120D+00 0.672D+00
Gap= 0.111 Goal= None Shift= 0.000
RMSDP=1.07D-03 MaxDP=1.28D-02 DE=-6.52D-03 OVMax= 1.71D-02
Cycle 5 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6828047595955 Delta-E= -0.000752562758 Rises=F Damp=F
DIIS: error= 3.80D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -37.6828047595955 IErMin= 5 ErrMin= 3.80D-03
ErrMax= 3.80D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-04 BMatP= 4.11D-04
IDIUse=3 WtCom= 9.62D-01 WtEn= 3.80D-02
Coeff-Com: -0.892D-01 0.169D+00 0.253D+00-0.145D+01 0.212D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.859D-01 0.163D+00 0.243D+00-0.140D+01 0.208D+01
Gap= 0.111 Goal= None Shift= 0.000
RMSDP=6.95D-04 MaxDP=8.16D-03 DE=-7.53D-04 OVMax= 1.14D-02
Cycle 6 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6830668853796 Delta-E= -0.000262125784 Rises=F Damp=F
DIIS: error= 1.62D-03 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -37.6830668853796 IErMin= 6 ErrMin= 1.62D-03
ErrMax= 1.62D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-05 BMatP= 1.23D-04
IDIUse=3 WtCom= 9.84D-01 WtEn= 1.62D-02
Coeff-Com: -0.339D-01 0.655D-01 0.109D+00-0.828D+00 0.906D+00 0.781D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.333D-01 0.644D-01 0.108D+00-0.815D+00 0.891D+00 0.785D+00
Gap= 0.111 Goal= None Shift= 0.000
RMSDP=3.39D-04 MaxDP=4.07D-03 DE=-2.62D-04 OVMax= 5.46D-03
Cycle 7 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6831195883315 Delta-E= -0.000052702952 Rises=F Damp=F
DIIS: error= 6.48D-04 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -37.6831195883315 IErMin= 7 ErrMin= 6.48D-04
ErrMax= 6.48D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-06 BMatP= 2.34D-05
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.48D-03
Coeff-Com: -0.247D-02 0.468D-02-0.711D-02 0.791D-01-0.515D-01-0.796D+00
Coeff-Com: 0.177D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00
Coeff-En: 0.100D+01
Coeff: -0.245D-02 0.465D-02-0.706D-02 0.786D-01-0.512D-01-0.790D+00
Coeff: 0.177D+01
Gap= 0.111 Goal= None Shift= 0.000
RMSDP=2.12D-04 MaxDP=2.56D-03 DE=-5.27D-05 OVMax= 3.41D-03
Cycle 8 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6831294944740 Delta-E= -0.000009906143 Rises=F Damp=F
DIIS: error= 3.83D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -37.6831294944740 IErMin= 8 ErrMin= 3.83D-05
ErrMax= 3.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-08 BMatP= 3.73D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.307D-03-0.454D-03 0.836D-02-0.829D-01 0.474D-01 0.609D+00
Coeff-Com: -0.127D+01 0.169D+01
Coeff: 0.307D-03-0.454D-03 0.836D-02-0.829D-01 0.474D-01 0.609D+00
Coeff: -0.127D+01 0.169D+01
Gap= 0.111 Goal= None Shift= 0.000
RMSDP=1.28D-05 MaxDP=1.54D-04 DE=-9.91D-06 OVMax= 2.11D-04
Cycle 9 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6831295269988 Delta-E= -0.000000032525 Rises=F Damp=F
DIIS: error= 1.55D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -37.6831295269988 IErMin= 9 ErrMin= 1.55D-06
ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-11 BMatP= 1.24D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.333D-04-0.796D-04-0.154D-03 0.252D-02 0.107D-02-0.231D-01
Coeff-Com: 0.213D-01 0.140D+00 0.858D+00
Coeff: 0.333D-04-0.796D-04-0.154D-03 0.252D-02 0.107D-02-0.231D-01
Coeff: 0.213D-01 0.140D+00 0.858D+00
Gap= 0.111 Goal= None Shift= 0.000
RMSDP=2.90D-07 MaxDP=4.43D-06 DE=-3.25D-08 OVMax= 1.54D-06
Cycle 10 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6831295270335 Delta-E= -0.000000000035 Rises=F Damp=F
DIIS: error= 6.66D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -37.6831295270335 IErMin=10 ErrMin= 6.66D-07
ErrMax= 6.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-12 BMatP= 3.19D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.367D-05 0.752D-05 0.174D-04-0.152D-03-0.524D-04 0.106D-02
Coeff-Com: 0.165D-03-0.518D-02-0.956D-01 0.110D+01
Coeff: -0.367D-05 0.752D-05 0.174D-04-0.152D-03-0.524D-04 0.106D-02
Coeff: 0.165D-03-0.518D-02-0.956D-01 0.110D+01
Gap= 0.111 Goal= None Shift= 0.000
RMSDP=2.42D-07 MaxDP=2.93D-06 DE=-3.47D-11 OVMax= 3.97D-06
Cycle 11 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6831295270430 Delta-E= -0.000000000010 Rises=F Damp=F
DIIS: error= 7.59D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -37.6831295270430 IErMin=11 ErrMin= 7.59D-08
ErrMax= 7.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.12D-14 BMatP= 3.74D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.351D-06-0.712D-06-0.251D-05 0.159D-04 0.220D-04-0.156D-03
Coeff-Com: -0.262D-03 0.811D-03 0.203D-01-0.258D+00 0.124D+01
Coeff: 0.351D-06-0.712D-06-0.251D-05 0.159D-04 0.220D-04-0.156D-03
Coeff: -0.262D-03 0.811D-03 0.203D-01-0.258D+00 0.124D+01
Gap= 0.111 Goal= None Shift= 0.000
RMSDP=2.91D-08 MaxDP=3.53D-07 DE=-9.51D-12 OVMax= 4.69D-07
Cycle 12 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6831295270432 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 8.00D-09 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -37.6831295270432 IErMin=12 ErrMin= 8.00D-09
ErrMax= 8.00D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.90D-16 BMatP= 5.12D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.103D-09 0.261D-09 0.222D-08 0.125D-06-0.693D-06 0.175D-05
Coeff-Com: 0.118D-04-0.347D-04-0.199D-03 0.610D-02 0.512D-01 0.943D+00
Coeff: -0.103D-09 0.261D-09 0.222D-08 0.125D-06-0.693D-06 0.175D-05
Coeff: 0.118D-04-0.347D-04-0.199D-03 0.610D-02 0.512D-01 0.943D+00
Gap= 0.111 Goal= None Shift= 0.000
RMSDP=2.88D-09 MaxDP=3.48D-08 DE=-1.42D-13 OVMax= 4.59D-08
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done: E(ROHF) = -37.6831295270 A.U. after 12 cycles
NFock= 12 Conv=0.29D-08 -V/T= 2.0004
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 3.766774629400D+01 PE=-8.809122233301D+01 EE= 1.274034651197D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Fri Apr 5 14:10:00 2019, MaxMem= 33554432 cpu: 0.2
(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>= 1.0000 <S**2>= 2.0000 S= 1.0000
Range of M.O.s used for correlation: 1 23
NBasis= 23 NAE= 4 NBE= 2 NFC= 0 NFV= 0
NROrb= 23 NOA= 4 NOB= 2 NVA= 19 NVB= 21
Singles contribution to E2= -0.3075384772D-02
Leave Link 801 at Fri Apr 5 14:10:00 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 4 LenV= 33379820
LASXX= 2713 LTotXX= 2713 LenRXX= 2713
LTotAB= 3430 MaxLAS= 29900 LenRXY= 29900
NonZer= 33488 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 753509
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 4.
(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= 2 LenV= 33379820
LASXX= 1504 LTotXX= 1504 LenRXX= 14950
LTotAB= 1306 MaxLAS= 14950 LenRXY= 1306
NonZer= 16744 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 737152
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 2.
(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 = 0.4030609118D-02 E2= -0.1025822501D-01
alpha-beta T2 = 0.1979247230D-01 E2= -0.4595288405D-01
beta-beta T2 = 0.2969859744D-05 E2= -0.3838555118D-04
ANorm= 0.1012824656D+01
E2 = -0.5932487939D-01 EUMP2 = -0.37742454406430D+02
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.37683129527D+02 E(PMP2)= -0.37742454406D+02
Leave Link 804 at Fri Apr 5 14:10:00 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
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=862803.
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= 276 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= 24
NAB= 8 NAA= 6 NBB= 1.
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
MP4(R+Q)= 0.17423561D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 8.7119478D-03 conv= 1.00D-05.
RLE energy= -0.0581276728
E3= -0.16216063D-01 EROMP3= -0.37758670469D+02
E4(SDQ)= -0.43238634D-02 ROMP4(SDQ)= -0.37762994333D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.58101017E-01 E(Corr)= -37.741230545
NORM(A)= 0.10122190D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.0825056D-01 conv= 1.00D-05.
RLE energy= -0.0595609468
DE(Corr)= -0.73959581E-01 E(CORR)= -37.757089108 Delta=-1.59D-02
NORM(A)= 0.10128934D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.0188822D-01 conv= 1.00D-05.
RLE energy= -0.0838217965
DE(Corr)= -0.74385642E-01 E(CORR)= -37.757515169 Delta=-4.26D-04
NORM(A)= 0.10293920D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.2223520D-02 conv= 1.00D-05.
RLE energy= -0.0959109921
DE(Corr)= -0.82202026E-01 E(CORR)= -37.765331553 Delta=-7.82D-03
NORM(A)= 0.10412367D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 6.8095672D-02 conv= 1.00D-05.
RLE energy= -0.0857668434
DE(Corr)= -0.86026592E-01 E(CORR)= -37.769156119 Delta=-3.82D-03
NORM(A)= 0.10313852D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.9427964D-02 conv= 1.00D-05.
RLE energy= -0.0815763538
DE(Corr)= -0.82914652E-01 E(CORR)= -37.766044179 Delta= 3.11D-03
NORM(A)= 0.10277931D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 3.6436068D-04 conv= 1.00D-05.
RLE energy= -0.0816918848
DE(Corr)= -0.81615665E-01 E(CORR)= -37.764745192 Delta= 1.30D-03
NORM(A)= 0.10279153D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 2.6799544D-04 conv= 1.00D-05.
RLE energy= -0.0816437670
DE(Corr)= -0.81659244E-01 E(CORR)= -37.764788771 Delta=-4.36D-05
NORM(A)= 0.10278663D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 2.5585978D-05 conv= 1.00D-05.
RLE energy= -0.0816395773
DE(Corr)= -0.81641166E-01 E(CORR)= -37.764770693 Delta= 1.81D-05
NORM(A)= 0.10278619D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 4.3586604D-06 conv= 1.00D-05.
RLE energy= -0.0816395240
DE(Corr)= -0.81639540E-01 E(CORR)= -37.764769067 Delta= 1.63D-06
NORM(A)= 0.10278619D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.2700883D-06 conv= 1.00D-05.
RLE energy= -0.0816395309
DE(Corr)= -0.81639527E-01 E(CORR)= -37.764769054 Delta= 1.22D-08
NORM(A)= 0.10278619D+01
CI/CC converged in 11 iterations to DelEn= 1.22D-08 Conv= 1.00D-07 ErrA1= 1.27D-06 Conv= 1.00D-05
Largest amplitude= 7.75D-02
Time for triples= 4.75 seconds.
T4(CCSD)= -0.13382657D-02
T5(CCSD)= -0.59650101D-05
CCSD(T)= -0.37766113285D+02
Discarding MO integrals.
Leave Link 913 at Fri Apr 5 14:10:14 2019, MaxMem= 33554432 cpu: 7.4
(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) (?A) (?A)
Virtual (?A) (?B) (?A) (?A) (?A) (?B) (T2G) (T2G) (T2G)
(?B) (?A) (?A) (?A) (?B) (EG) (T2G) (T2G) (T2G)
(EG)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -11.35210 -0.82218 -0.43293 -0.43293
Alpha virt. eigenvalues -- 0.01201 0.10919 0.11534 0.11534 0.14610
Alpha virt. eigenvalues -- 0.43739 0.43739 0.44080 0.44080 0.44211
Alpha virt. eigenvalues -- 0.74777 0.74777 0.81428 0.96114 1.62119
Alpha virt. eigenvalues -- 1.62119 1.63565 1.63565 1.64074
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O O O V
Eigenvalues -- -11.35210 -0.82218 -0.43293 -0.43293 0.01201
1 1 C 1S 0.99787 -0.21462 0.00000 0.00000 0.00000
2 2S 0.01420 0.50098 0.00000 0.00000 0.00000
3 3S -0.00538 0.56301 0.00000 0.00000 0.00000
4 4S 0.00150 0.01739 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000 0.38019
6 5PY 0.00000 0.00000 0.00000 0.66996 0.00000
7 5PZ 0.00000 0.00000 0.66996 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.34615
9 6PY 0.00000 0.00000 0.00000 0.45216 0.00000
10 6PZ 0.00000 0.00000 0.45216 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.55085
12 7PY 0.00000 0.00000 0.00000 0.03229 0.00000
13 7PZ 0.00000 0.00000 0.03229 0.00000 0.00000
14 8D 0 0.00022 0.00063 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 -0.00038 -0.00110 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00001 0.00232 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00002 -0.00401 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
V V V V V
Eigenvalues -- 0.10919 0.11534 0.11534 0.14610 0.43739
1 1 C 1S 0.07882 0.00000 0.00000 0.00000 -0.00189
2 2S -0.05732 0.00000 0.00000 0.00000 -0.02030
3 3S -0.99137 0.00000 0.00000 0.00000 0.04919
4 4S 1.52264 0.00000 0.00000 0.00000 -0.03467
5 5PX 0.00000 0.00000 0.00000 -0.34899 0.00000
6 5PY 0.00000 0.00000 -0.14429 0.00000 0.00000
7 5PZ 0.00000 -0.14429 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 -0.72410 0.00000
9 6PY 0.00000 0.00000 -0.41641 0.00000 0.00000
10 6PZ 0.00000 -0.41641 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 1.05602 0.00000
12 7PY 0.00000 0.00000 1.17498 0.00000 0.00000
13 7PZ 0.00000 1.17498 0.00000 0.00000 0.00000
14 8D 0 0.00166 0.00000 0.00000 0.00000 0.02038
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 -0.00287 0.00000 0.00000 0.00000 -0.03530
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00822 0.00000 0.00000 0.00000 -0.50986
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.01424 0.00000 0.00000 0.00000 0.88310
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
(T2G)--V (T2G)--V (T2G)--V V V
Eigenvalues -- 0.43739 0.44080 0.44080 0.44211 0.74777
1 1 C 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 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 -1.00573
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 1.37194
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 -0.52939
14 8D 0 0.00000 0.00000 0.00000 -0.02727 0.00000
15 8D+1 0.00000 -0.03843 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 -0.03149 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 -0.01575 0.00000
18 8D-2 -0.03843 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.87945 0.00000
20 9D+1 0.00000 1.01882 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 1.01550 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.50775 0.00000
23 9D-2 1.01882 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
V V V (EG)--V (T2G)--V
Eigenvalues -- 0.74777 0.81428 0.96114 1.62119 1.62119
1 1 C 1S 0.00000 0.00000 0.01639 0.00026 0.00000
2 2S 0.00000 0.00000 -1.85178 0.00478 0.00000
3 3S 0.00000 0.00000 2.45459 -0.00726 0.00000
4 4S 0.00000 0.00000 -0.94451 0.00576 0.00000
5 5PX 0.00000 -1.10219 0.00000 0.00000 0.00000
6 5PY -1.00573 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 1.27119 0.00000 0.00000 0.00000
9 6PY 1.37194 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 -0.49322 0.00000 0.00000 0.00000
12 7PY -0.52939 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 -0.00160 -0.57854 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 1.15717
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00276 1.00206 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00718 0.27395 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 -0.55003
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 -0.01243 -0.47450 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23
(T2G)--V (T2G)--V (EG)--V
Eigenvalues -- 1.63565 1.63565 1.64074
1 1 C 1S 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000
4 4S 0.00000 0.00000 0.00000
5 5PX 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 1.00232
15 8D+1 0.00000 0.00000 0.00000
16 8D-1 0.00000 1.15738 0.00000
17 8D+2 0.00000 0.00000 0.57869
18 8D-2 1.15717 0.00000 0.00000
19 9D 0 0.00000 0.00000 -0.48162
20 9D+1 0.00000 0.00000 0.00000
21 9D-1 0.00000 -0.55613 0.00000
22 9D+2 0.00000 0.00000 -0.27806
23 9D-2 -0.55003 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.04181
2 2S -0.09335 0.25118
3 3S -0.12620 0.28198 0.31701
4 4S -0.00223 0.00873 0.00978 0.00030
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00009 0.00032 0.00036 0.00001 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 -0.00015 -0.00056 -0.00062 -0.00002 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00051 0.00116 0.00130 0.00004 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00088 -0.00201 -0.00226 -0.00007 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.44885
7 5PZ 0.00000 0.44885
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.30293 0.00000 0.00000 0.20445
10 6PZ 0.00000 0.30293 0.00000 0.00000 0.20445
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.02163 0.00000 0.00000 0.01460 0.00000
13 7PZ 0.00000 0.02163 0.00000 0.00000 0.01460
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00104
13 7PZ 0.00000 0.00000 0.00104
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00001
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 -0.00001 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23
21 9D-1 0.00000
22 9D+2 0.00000 0.00002
23 9D-2 0.00000 0.00000 0.00000
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.04181
2 2S -0.09335 0.25118
3 3S -0.12620 0.28198 0.31701
4 4S -0.00223 0.00873 0.00978 0.00030
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00009 0.00032 0.00036 0.00001 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 -0.00015 -0.00056 -0.00062 -0.00002 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 -0.00051 0.00116 0.00130 0.00004 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00088 -0.00201 -0.00226 -0.00007 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.00000
7 5PZ 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00001
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 -0.00001 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23
21 9D-1 0.00000
22 9D+2 0.00000 0.00002
23 9D-2 0.00000 0.00000 0.00000
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.08362
2 2S -0.03849 0.50236
3 3S -0.04533 0.45140 0.63402
4 4S -0.00033 0.00742 0.01500 0.00061
5 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
6 5PY 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
8 6PX 0.00000 0.00000 0.00000 0.00000 0.00000
9 6PY 0.00000 0.00000 0.00000 0.00000 0.00000
10 6PZ 0.00000 0.00000 0.00000 0.00000 0.00000
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00000 0.00000 0.00000 0.00000 0.00000
13 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 5PY 0.44885
7 5PZ 0.00000 0.44885
8 6PX 0.00000 0.00000 0.00000
9 6PY 0.16078 0.00000 0.00000 0.20445
10 6PZ 0.00000 0.16078 0.00000 0.00000 0.20445
11 7PX 0.00000 0.00000 0.00000 0.00000 0.00000
12 7PY 0.00329 0.00000 0.00000 0.00876 0.00000
13 7PZ 0.00000 0.00329 0.00000 0.00000 0.00876
14 8D 0 0.00000 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14 15
11 7PX 0.00000
12 7PY 0.00000 0.00104
13 7PZ 0.00000 0.00000 0.00104
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00000 0.00000 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00000 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19 20
16 8D-1 0.00000
17 8D+2 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000
19 9D 0 0.00000 0.00000 0.00000 0.00001
20 9D+1 0.00000 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00000 0.00000 0.00000 0.00000 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23
21 9D-1 0.00000
22 9D+2 0.00000 0.00003
23 9D-2 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99946 0.99973 0.99973 0.00000
2 2S 0.92269 0.46134 0.46134 0.00000
3 3S 1.05509 0.52754 0.52754 0.00000
4 4S 0.02270 0.01135 0.01135 0.00000
5 5PX 0.00000 0.00000 0.00000 0.00000
6 5PY 0.61292 0.61292 0.00000 0.61292
7 5PZ 0.61292 0.61292 0.00000 0.61292
8 6PX 0.00000 0.00000 0.00000 0.00000
9 6PY 0.37399 0.37399 0.00000 0.37399
10 6PZ 0.37399 0.37399 0.00000 0.37399
11 7PX 0.00000 0.00000 0.00000 0.00000
12 7PY 0.01309 0.01309 0.00000 0.01309
13 7PZ 0.01309 0.01309 0.00000 0.01309
14 8D 0 0.00000 0.00000 0.00000 0.00000
15 8D+1 0.00000 0.00000 0.00000 0.00000
16 8D-1 0.00000 0.00000 0.00000 0.00000
17 8D+2 0.00001 0.00000 0.00000 0.00000
18 8D-2 0.00000 0.00000 0.00000 0.00000
19 9D 0 0.00001 0.00001 0.00001 0.00000
20 9D+1 0.00000 0.00000 0.00000 0.00000
21 9D-1 0.00000 0.00000 0.00000 0.00000
22 9D+2 0.00004 0.00002 0.00002 0.00000
23 9D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1
1 C 6.000000
Atomic-Atomic Spin Densities.
1
1 C 2.000000
Mulliken charges and spin densities:
1 2
1 C 0.000000 2.000000
Sum of Mulliken charges = 0.00000 2.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.000000 2.000000
Electronic spatial extent (au): <R**2>= 13.8888
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= -4.8319 YY= -6.9245 ZZ= -6.9245
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.3951 YY= -0.6975 ZZ= -0.6975
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= -4.7422 YYYY= -9.0598 ZZZZ= -9.0598 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.3002 XXZZ= -2.3002 YYZZ= -3.0199
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-8.809122226536D+01 KE= 3.766774629400D+01
Symmetry AG KE= 3.517687153827D+01
Symmetry B1G KE= 2.217706827442D-37
Symmetry B2G KE= 2.217706827442D-37
Symmetry B3G KE= 5.965041569132D-54
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 1.245437377861D+00
Symmetry B2U KE= 1.245437377861D+00
Symmetry B3U KE= 4.669642227850D-33
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -11.352102 16.058182
2 (A1G)--O -0.822180 1.530254
3 O -0.432930 1.245437
4 O -0.432930 1.245437
5 V 0.012008 0.521323
6 V 0.109186 0.276550
7 V 0.115343 0.185440
8 V 0.115343 0.185440
9 V 0.146097 0.569467
10 V 0.437393 0.518209
11 (T2G)--V 0.437393 0.518689
12 (T2G)--V 0.440798 0.518689
13 (T2G)--V 0.440798 0.520188
14 V 0.442112 0.520188
15 V 0.747772 1.928835
16 V 0.747772 1.928835
17 V 0.814279 2.268922
18 V 0.961141 2.126641
19 (EG)--V 1.621193 2.205956
20 (T2G)--V 1.621193 2.205482
21 (T2G)--V 1.635653 2.205482
22 (T2G)--V 1.635653 2.203984
23 (EG)--V 1.640738 2.203984
Total kinetic energy from orbitals= 4.015862104972D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -1.282952 0.641476 0.641476
--------------------------------------------------------
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 -1.2830 -172.160 -61.431 -57.426 1.0000 0.0000 0.0000
1 C(13) Bbb 0.6415 86.080 30.715 28.713 0.0000 0.0000 1.0000
Bcc 0.6415 86.080 30.715 28.713 0.0000 1.0000 0.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Fri Apr 5 14:10:14 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-1\SP\ROCCSD(T)-FC1\Aug-CC-pVDZ\C1(3)\LOOS\05-Apr-2
019\0\\#p ROCCSD(T,FreezeInnerNobleGasCore) aug-cc-pVDZ pop=full gfpri
nt\\G2\\0,3\C\\Version=ES64L-G09RevD.01\HF=-37.6831295\MP2=-37.7424544
\MP3=-37.7586705\PUHF=-37.6831295\PMP2-0=-37.7424544\MP4SDQ=-37.762994
3\CCSD=-37.7647691\CCSD(T)=-37.7661133\RMSD=2.878e-09\PG=OH [O(C1)]\\@
DON'T WORRY CHARLIE BROWN...WE LEARN MORE FROM LOSING THAN WE DO FROM WINNING.
THEN THAT MAKES ME THE SMARTEST PERSON IN THE WORLD...
CHARLES SCHULZ 'PEANUTS'
Job cpu time: 0 days 0 hours 0 minutes 8.9 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Fri Apr 5 14:10:14 2019.
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