srDFT_G2/Ref/Molecules/g09/CH2_3B1.out

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Plaintext

Entering Gaussian System, Link 0=g09
Input=CH2_3B1.inp
Output=CH2_3B1.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39845.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39846.
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
25-Mar-2019
******************************************
-------------------------------------
#p ROCCSD(T) cc-pVDZ pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
4//1;
5/5=2,38=5/2;
8/5=-1,6=4,9=120000,10=1/1,4;
9/5=7,14=2/13;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Mon Mar 25 23:46:56 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
C
H 1 RCH
H 1 RCH 2 HCH
Variables:
RCH 1.08097
HCH 133.83742
NAtoms= 3 NQM= 3 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3
IAtWgt= 12 1 1
AtmWgt= 12.0000000 1.0078250 1.0078250
NucSpn= 0 1 1
AtZEff= 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460 2.7928460
AtZNuc= 6.0000000 1.0000000 1.0000000
Leave Link 101 at Mon Mar 25 23:46:56 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
2 1 0 0.000000 0.000000 1.080973
3 1 0 0.779715 0.000000 -0.748698
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3
1 C 0.000000
2 H 1.080973 0.000000
3 H 1.080973 1.988882 0.000000
Stoichiometry CH2(3)
Framework group C2V[C2(C),SGV(H2)]
Deg. of freedom 2
Full point group C2V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.105945
2 1 0 0.000000 0.994441 -0.317836
3 1 0 0.000000 -0.994441 -0.317836
---------------------------------------------------------------------
Rotational constants (GHZ): 1630.6118313 253.5385344 219.4214121
Leave Link 202 at Mon Mar 25 23:46:56 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pVDZ (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 2 primitive shells out of 32 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.200207624013
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 0.200207624013
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 0.200207624013
0.1596000000D+00 0.1000000000D+01
Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.200207624013
0.9439000000D+01 0.5697925159D-01
0.2002000000D+01 0.3132072115D+00
0.5456000000D+00 0.7603767417D+00
Atom C1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.200207624013
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.200207624013
0.5500000000D+00 0.1000000000D+01
Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 1.879221228374 -0.600622872038
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H2 Shell 8 S 1 bf 16 - 16 0.000000000000 1.879221228374 -0.600622872038
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 1.879221228374 -0.600622872038
0.7270000000D+00 0.1000000000D+01
Atom H3 Shell 10 S 3 bf 20 - 20 0.000000000000 -1.879221228374 -0.600622872038
0.1301000000D+02 0.3349872639D-01
0.1962000000D+01 0.2348008012D+00
0.4446000000D+00 0.8136829579D+00
Atom H3 Shell 11 S 1 bf 21 - 21 0.000000000000 -1.879221228374 -0.600622872038
0.1220000000D+00 0.1000000000D+01
Atom H3 Shell 12 P 1 bf 22 - 24 0.000000000000 -1.879221228374 -0.600622872038
0.7270000000D+00 0.1000000000D+01
There are 12 symmetry adapted cartesian basis functions of A1 symmetry.
There are 2 symmetry adapted cartesian basis functions of A2 symmetry.
There are 4 symmetry adapted cartesian basis functions of B1 symmetry.
There are 7 symmetry adapted cartesian basis functions of B2 symmetry.
There are 11 symmetry adapted basis functions of A1 symmetry.
There are 2 symmetry adapted basis functions of A2 symmetry.
There are 4 symmetry adapted basis functions of B1 symmetry.
There are 7 symmetry adapted basis functions of B2 symmetry.
24 basis functions, 47 primitive gaussians, 25 cartesian basis functions
5 alpha electrons 3 beta electrons
nuclear repulsion energy 6.1405196942 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= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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 Mon Mar 25 23:46:57 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 24 RedAO= T EigKep= 4.98D-02 NBF= 11 2 4 7
NBsUse= 24 1.00D-06 EigRej= -1.00D+00 NBFU= 11 2 4 7
Leave Link 302 at Mon Mar 25 23:46:57 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Mar 25 23:46:57 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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= -38.8672168094300
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (A2) (A1)
(B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1)
The electronic state of the initial guess is 3-B1.
Leave Link 401 at Mon Mar 25 23:46:57 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=899017.
IVT= 20839 IEndB= 20839 NGot= 33554432 MDV= 33507476
LenX= 33507476 LenY= 33506410
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= 300 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -38.8969143921948
DIIS: error= 3.17D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -38.8969143921948 IErMin= 1 ErrMin= 3.17D-02
ErrMax= 3.17D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-02 BMatP= 2.93D-02
IDIUse=3 WtCom= 6.83D-01 WtEn= 3.17D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.268 Goal= None Shift= 0.000
GapD= 0.268 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=6.82D-03 MaxDP=8.22D-02 OVMax= 7.46D-02
Cycle 2 Pass 1 IDiag 1:
E= -38.9081655162129 Delta-E= -0.011251124018 Rises=F Damp=T
DIIS: error= 1.69D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -38.9081655162129 IErMin= 2 ErrMin= 1.69D-02
ErrMax= 1.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-03 BMatP= 2.93D-02
IDIUse=3 WtCom= 8.31D-01 WtEn= 1.69D-01
Coeff-Com: -0.495D+00 0.149D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.412D+00 0.141D+01
Gap= 0.277 Goal= None Shift= 0.000
RMSDP=2.81D-03 MaxDP=2.95D-02 DE=-1.13D-02 OVMax= 5.00D-02
Cycle 3 Pass 1 IDiag 1:
E= -38.9203522146343 Delta-E= -0.012186698421 Rises=F Damp=F
DIIS: error= 4.82D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -38.9203522146343 IErMin= 3 ErrMin= 4.82D-03
ErrMax= 4.82D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-04 BMatP= 5.99D-03
IDIUse=3 WtCom= 9.52D-01 WtEn= 4.82D-02
Coeff-Com: -0.210D+00 0.326D+00 0.884D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.200D+00 0.310D+00 0.890D+00
Gap= 0.274 Goal= None Shift= 0.000
RMSDP=2.55D-03 MaxDP=3.24D-02 DE=-1.22D-02 OVMax= 2.88D-02
Cycle 4 Pass 1 IDiag 1:
E= -38.9213160311510 Delta-E= -0.000963816517 Rises=F Damp=F
DIIS: error= 1.95D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -38.9213160311510 IErMin= 4 ErrMin= 1.95D-03
ErrMax= 1.95D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-05 BMatP= 5.33D-04
IDIUse=3 WtCom= 9.80D-01 WtEn= 1.95D-02
Coeff-Com: 0.104D-02-0.126D-01-0.137D+00 0.115D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.102D-02-0.124D-01-0.134D+00 0.115D+01
Gap= 0.275 Goal= None Shift= 0.000
RMSDP=4.54D-04 MaxDP=5.50D-03 DE=-9.64D-04 OVMax= 5.43D-03
Cycle 5 Pass 1 IDiag 1:
E= -38.9214210271124 Delta-E= -0.000104995961 Rises=F Damp=F
DIIS: error= 4.31D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -38.9214210271124 IErMin= 5 ErrMin= 4.31D-04
ErrMax= 4.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-06 BMatP= 3.75D-05
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.31D-03
Coeff-Com: 0.218D-01-0.352D-01-0.863D-01-0.220D-01 0.112D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.217D-01-0.350D-01-0.859D-01-0.219D-01 0.112D+01
Gap= 0.275 Goal= None Shift= 0.000
RMSDP=2.99D-04 MaxDP=3.58D-03 DE=-1.05D-04 OVMax= 3.22D-03
Cycle 6 Pass 1 IDiag 1:
E= -38.9214310465755 Delta-E= -0.000010019463 Rises=F Damp=F
DIIS: error= 1.04D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -38.9214310465755 IErMin= 6 ErrMin= 1.04D-04
ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.41D-07 BMatP= 2.38D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03
Coeff-Com: 0.140D-03-0.199D-02 0.249D-01-0.273D-01-0.323D-01 0.104D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.139D-03-0.199D-02 0.249D-01-0.273D-01-0.322D-01 0.104D+01
Gap= 0.275 Goal= None Shift= 0.000
RMSDP=6.14D-05 MaxDP=9.09D-04 DE=-1.00D-05 OVMax= 6.15D-04
Cycle 7 Pass 1 IDiag 1:
E= -38.9214314392053 Delta-E= -0.000000392630 Rises=F Damp=F
DIIS: error= 2.32D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -38.9214314392053 IErMin= 7 ErrMin= 2.32D-05
ErrMax= 2.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-08 BMatP= 2.41D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.119D-02-0.193D-02-0.791D-02 0.758D-02-0.246D-01-0.294D+00
Coeff-Com: 0.132D+01
Coeff: 0.119D-02-0.193D-02-0.791D-02 0.758D-02-0.246D-01-0.294D+00
Coeff: 0.132D+01
Gap= 0.275 Goal= None Shift= 0.000
RMSDP=1.19D-05 MaxDP=1.01D-04 DE=-3.93D-07 OVMax= 1.58D-04
Cycle 8 Pass 1 IDiag 1:
E= -38.9214314714102 Delta-E= -0.000000032205 Rises=F Damp=F
DIIS: error= 9.30D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -38.9214314714102 IErMin= 8 ErrMin= 9.30D-06
ErrMax= 9.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-09 BMatP= 1.13D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.302D-03-0.506D-03-0.136D-02 0.309D-02 0.128D-01-0.559D-01
Coeff-Com: 0.813D-01 0.960D+00
Coeff: 0.302D-03-0.506D-03-0.136D-02 0.309D-02 0.128D-01-0.559D-01
Coeff: 0.813D-01 0.960D+00
Gap= 0.275 Goal= None Shift= 0.000
RMSDP=3.20D-06 MaxDP=3.79D-05 DE=-3.22D-08 OVMax= 3.94D-05
Cycle 9 Pass 1 IDiag 1:
E= -38.9214314736279 Delta-E= -0.000000002218 Rises=F Damp=F
DIIS: error= 2.75D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -38.9214314736279 IErMin= 9 ErrMin= 2.75D-06
ErrMax= 2.75D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-11 BMatP= 1.28D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.308D-04-0.663D-04 0.467D-04-0.110D-03 0.645D-03-0.125D-02
Coeff-Com: -0.331D-01-0.131D+00 0.116D+01
Coeff: 0.308D-04-0.663D-04 0.467D-04-0.110D-03 0.645D-03-0.125D-02
Coeff: -0.331D-01-0.131D+00 0.116D+01
Gap= 0.275 Goal= None Shift= 0.000
RMSDP=6.98D-07 MaxDP=9.42D-06 DE=-2.22D-09 OVMax= 7.09D-06
Cycle 10 Pass 1 IDiag 1:
E= -38.9214314737188 Delta-E= -0.000000000091 Rises=F Damp=F
DIIS: error= 3.87D-07 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -38.9214314737188 IErMin=10 ErrMin= 3.87D-07
ErrMax= 3.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-12 BMatP= 6.59D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.128D-04-0.193D-04-0.868D-04 0.138D-03-0.213D-04-0.128D-02
Coeff-Com: 0.134D-01 0.781D-02-0.263D+00 0.124D+01
Coeff: 0.128D-04-0.193D-04-0.868D-04 0.138D-03-0.213D-04-0.128D-02
Coeff: 0.134D-01 0.781D-02-0.263D+00 0.124D+01
Gap= 0.275 Goal= None Shift= 0.000
RMSDP=7.70D-08 MaxDP=1.12D-06 DE=-9.09D-11 OVMax= 9.61D-07
Cycle 11 Pass 1 IDiag 1:
E= -38.9214314737214 Delta-E= -0.000000000003 Rises=F Damp=F
DIIS: error= 8.92D-08 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -38.9214314737214 IErMin=11 ErrMin= 8.92D-08
ErrMax= 8.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-14 BMatP= 1.46D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.809D-06 0.970D-06 0.753D-05-0.264D-05 0.239D-04-0.140D-03
Coeff-Com: -0.108D-02 0.340D-02 0.273D-02-0.260D+00 0.125D+01
Coeff: -0.809D-06 0.970D-06 0.753D-05-0.264D-05 0.239D-04-0.140D-03
Coeff: -0.108D-02 0.340D-02 0.273D-02-0.260D+00 0.125D+01
Gap= 0.275 Goal= None Shift= 0.000
RMSDP=3.09D-08 MaxDP=4.02D-07 DE=-2.63D-12 OVMax= 3.70D-07
Cycle 12 Pass 1 IDiag 1:
E= -38.9214314737217 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 5.87D-09 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -38.9214314737217 IErMin=12 ErrMin= 5.87D-09
ErrMax= 5.87D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-16 BMatP= 8.61D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.165D-07 0.156D-07 0.472D-06-0.153D-05 0.298D-05 0.374D-04
Coeff-Com: -0.163D-03-0.386D-03 0.784D-02 0.173D-02-0.136D+00 0.113D+01
Coeff: -0.165D-07 0.156D-07 0.472D-06-0.153D-05 0.298D-05 0.374D-04
Coeff: -0.163D-03-0.386D-03 0.784D-02 0.173D-02-0.136D+00 0.113D+01
Gap= 0.275 Goal= None Shift= 0.000
RMSDP=1.66D-09 MaxDP=2.26D-08 DE=-2.42D-13 OVMax= 1.76D-08
SCF Done: E(ROHF) = -38.9214314737 A.U. after 12 cycles
NFock= 12 Conv=0.17D-08 -V/T= 2.0010
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 3.888099585440D+01 PE=-1.027517764474D+02 EE= 1.880882942513D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Mon Mar 25 23:46:57 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 4 NOp2=4 NOpUse= 4 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 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 9.13D-05
Largest core mixing into a valence orbital is 2.45D-05
Largest valence mixing into a core orbital is 1.41D-04
Largest core mixing into a valence orbital is 5.79D-05
Range of M.O.s used for correlation: 2 24
NBasis= 24 NAE= 5 NBE= 3 NFC= 1 NFV= 0
NROrb= 23 NOA= 4 NOB= 2 NVA= 19 NVB= 21
Singles contribution to E2= -0.2831582685D-02
Leave Link 801 at Mon Mar 25 23:46:58 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 4 MOrb= 4 LenV= 33378219
LASXX= 5298 LTotXX= 5298 LenRXX= 11694
LTotAB= 6396 MaxLAS= 23184 LenRXY= 0
NonZer= 16992 LenScr= 720896 LnRSAI= 23184
LnScr1= 720896 LExtra= 0 Total= 1476670
MaxDsk= -1 SrtSym= T 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= 4 MOrb= 2 LenV= 33378219
LASXX= 2940 LTotXX= 2940 LenRXX= 5346
LTotAB= 2406 MaxLAS= 11592 LenRXY= 0
NonZer= 8286 LenScr= 720896 LnRSAI= 11592
LnScr1= 720896 LExtra= 0 Total= 1458730
MaxDsk= -1 SrtSym= T 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 = 0.6873526820D-02 E2= -0.1910346495D-01
alpha-beta T2 = 0.2497347376D-01 E2= -0.7382324438D-01
beta-beta T2 = 0.6684202707D-03 E2= -0.1899148247D-02
ANorm= 0.1017086119D+01
E2 = -0.9765744026D-01 EUMP2 = -0.39019088913984D+02
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.38921431474D+02 E(PMP2)= -0.39019088914D+02
Leave Link 804 at Mon Mar 25 23:46:58 2019, MaxMem= 33554432 cpu: 0.1
(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=867704.
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= 300 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)= 0.18785230D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.2116837D-02 conv= 1.00D-05.
RLE energy= -0.0961315329
E3= -0.17212245D-01 EROMP3= -0.39036301159D+02
E4(SDQ)= -0.26631167D-02 ROMP4(SDQ)= -0.39038964276D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.96104818E-01 E(Corr)= -39.017536291
NORM(A)= 0.10164788D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.2677216D-01 conv= 1.00D-05.
RLE energy= -0.0981068839
DE(Corr)= -0.11305078 E(CORR)= -39.034482253 Delta=-1.69D-02
NORM(A)= 0.10172010D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.1602141D-01 conv= 1.00D-05.
RLE energy= -0.1061845277
DE(Corr)= -0.11346664 E(CORR)= -39.034898116 Delta=-4.16D-04
NORM(A)= 0.10205915D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 7.0114593D-02 conv= 1.00D-05.
RLE energy= -0.1239753993
DE(Corr)= -0.11538026 E(CORR)= -39.036811736 Delta=-1.91D-03
NORM(A)= 0.10302138D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 3.2950800D-02 conv= 1.00D-05.
RLE energy= -0.1221222662
DE(Corr)= -0.11956508 E(CORR)= -39.040996552 Delta=-4.18D-03
NORM(A)= 0.10291622D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 2.2082948D-02 conv= 1.00D-05.
RLE energy= -0.1182475960
DE(Corr)= -0.11915049 E(CORR)= -39.040581968 Delta= 4.15D-04
NORM(A)= 0.10269211D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 3.7580467D-04 conv= 1.00D-05.
RLE energy= -0.1182857704
DE(Corr)= -0.11826429 E(CORR)= -39.039695760 Delta= 8.86D-04
NORM(A)= 0.10269509D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.2654029D-04 conv= 1.00D-05.
RLE energy= -0.1182713213
DE(Corr)= -0.11827536 E(CORR)= -39.039706838 Delta=-1.11D-05
NORM(A)= 0.10269405D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 3.4533986D-05 conv= 1.00D-05.
RLE energy= -0.1182713360
DE(Corr)= -0.11827143 E(CORR)= -39.039702899 Delta= 3.94D-06
NORM(A)= 0.10269402D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.0019069D-05 conv= 1.00D-05.
RLE energy= -0.1182713694
DE(Corr)= -0.11827136 E(CORR)= -39.039702831 Delta= 6.84D-08
NORM(A)= 0.10269402D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 2.9879437D-06 conv= 1.00D-05.
RLE energy= -0.1182714126
DE(Corr)= -0.11827138 E(CORR)= -39.039702857 Delta=-2.70D-08
NORM(A)= 0.10269403D+01
CI/CC converged in 11 iterations to DelEn=-2.70D-08 Conv= 1.00D-07 ErrA1= 2.99D-06 Conv= 1.00D-05
Largest amplitude= 3.71D-02
Time for triples= 2.23 seconds.
T4(CCSD)= -0.17760359D-02
T5(CCSD)= -0.78829026D-05
CCSD(T)= -0.39041486776D+02
Discarding MO integrals.
Leave Link 913 at Mon Mar 25 23:47:09 2019, MaxMem= 33554432 cpu: 4.4
(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 (A1) (A1) (B2) (A1) (B1)
Virtual (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1)
(B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1)
The electronic state is 3-B1.
Alpha occ. eigenvalues -- -11.26821 -0.93917 -0.62120 -0.44519 -0.40046
Alpha virt. eigenvalues -- 0.19795 0.25591 0.58732 0.65753 0.67128
Alpha virt. eigenvalues -- 0.67530 0.89810 0.99492 1.15571 1.28406
Alpha virt. eigenvalues -- 1.29646 1.54355 1.72504 1.87125 2.08919
Alpha virt. eigenvalues -- 2.18184 2.22830 2.75844 2.92505
Molecular Orbital Coefficients:
1 2 3 4 5
(A1)--O (A1)--O (B2)--O (A1)--O (B1)--O
Eigenvalues -- -11.26821 -0.93917 -0.62120 -0.44519 -0.40046
1 1 C 1S 0.99752 -0.18268 0.00000 -0.08326 0.00000
2 2S 0.01667 0.37000 0.00000 0.20476 0.00000
3 3S -0.00588 0.30713 0.00000 0.36031 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.62433
5 4PY 0.00000 0.00000 0.42924 0.00000 0.00000
6 4PZ -0.00118 -0.11864 0.00000 0.56418 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.50245
8 5PY 0.00000 0.00000 0.15853 0.00000 0.00000
9 5PZ 0.00016 -0.05289 0.00000 0.40257 0.00000
10 6D 0 -0.00056 -0.00234 0.00000 0.01407 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00650
12 6D-1 0.00000 0.00000 -0.02257 0.00000 0.00000
13 6D+2 -0.00106 -0.00818 0.00000 0.02281 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.00088 0.25293 0.33030 -0.11753 0.00000
16 2S 0.00144 0.04493 0.11565 -0.07543 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000 0.02066
18 3PY 0.00054 -0.02903 -0.01741 0.00633 0.00000
19 3PZ -0.00053 0.00917 0.01227 0.01372 0.00000
20 3 H 1S -0.00088 0.25293 -0.33030 -0.11753 0.00000
21 2S 0.00144 0.04493 -0.11565 -0.07543 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 0.02066
23 3PY -0.00054 0.02903 -0.01741 -0.00633 0.00000
24 3PZ -0.00053 0.00917 -0.01227 0.01372 0.00000
6 7 8 9 10
(A1)--V (B2)--V (A1)--V (B2)--V (B1)--V
Eigenvalues -- 0.19795 0.25591 0.58732 0.65753 0.67128
1 1 C 1S -0.11331 0.00000 0.05679 0.00000 0.00000
2 2S 0.11605 0.00000 0.11781 0.00000 0.00000
3 3S 1.91235 0.00000 -0.51199 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 -0.98480
5 4PY 0.00000 -0.30065 0.00000 -0.33143 0.00000
6 4PZ -0.13935 0.00000 -0.25933 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 1.08688
8 5PY 0.00000 -1.50433 0.00000 1.93709 0.00000
9 5PZ -0.55106 0.00000 0.69407 0.00000 0.00000
10 6D 0 -0.00533 0.00000 -0.08222 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00955
12 6D-1 0.00000 0.03366 0.00000 0.14120 0.00000
13 6D+2 -0.02361 0.00000 -0.19735 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.05262 -0.01900 0.71726 -0.68570 0.00000
16 2S -1.36649 1.94745 -0.27237 -0.61377 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000 -0.05295
18 3PY 0.01796 -0.02387 0.08303 0.02996 0.00000
19 3PZ -0.01291 0.00362 -0.00590 0.05712 0.00000
20 3 H 1S -0.05262 0.01900 0.71726 0.68570 0.00000
21 2S -1.36649 -1.94745 -0.27237 0.61377 0.00000
22 3PX 0.00000 0.00000 0.00000 0.00000 -0.05295
23 3PY -0.01796 -0.02387 -0.08303 0.02996 0.00000
24 3PZ -0.01291 -0.00362 -0.00590 -0.05712 0.00000
11 12 13 14 15
(A1)--V (B2)--V (A1)--V (A2)--V (A1)--V
Eigenvalues -- 0.67530 0.89810 0.99492 1.15571 1.28406
1 1 C 1S -0.00695 0.00000 0.00638 0.00000 0.01103
2 2S -0.34786 0.00000 -1.72037 0.00000 0.18285
3 3S 0.22105 0.00000 3.48887 0.00000 -0.40769
4 4PX 0.00000 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 -0.83185 0.00000 0.00000 0.00000
6 4PZ -0.91550 0.00000 0.13985 0.00000 0.07256
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 1.63507 0.00000 0.00000 0.00000
9 5PZ 0.93426 0.00000 -0.57670 0.00000 0.19202
10 6D 0 0.04681 0.00000 -0.06024 0.00000 0.79099
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 -0.31821 0.00000 0.00000 0.00000
13 6D+2 0.14249 0.00000 -0.18966 0.00000 -0.25987
14 6D-2 0.00000 0.00000 0.00000 0.61446 0.00000
15 2 H 1S -0.23935 0.37583 0.00808 0.00000 0.11632
16 2S 0.25354 -1.45263 -1.23194 0.00000 0.09647
17 3PX 0.00000 0.00000 0.00000 0.35745 0.00000
18 3PY -0.11146 0.21950 0.20564 0.00000 -0.07580
19 3PZ -0.01988 -0.12913 -0.13914 0.00000 -0.24893
20 3 H 1S -0.23935 -0.37583 0.00808 0.00000 0.11632
21 2S 0.25354 1.45263 -1.23194 0.00000 0.09647
22 3PX 0.00000 0.00000 0.00000 -0.35745 0.00000
23 3PY 0.11146 0.21950 -0.20564 0.00000 0.07580
24 3PZ -0.01988 0.12913 -0.13914 0.00000 -0.24893
16 17 18 19 20
(B1)--V (B2)--V (A1)--V (B1)--V (B2)--V
Eigenvalues -- 1.29646 1.54355 1.72504 1.87125 2.08919
1 1 C 1S 0.00000 0.00000 -0.04035 0.00000 0.00000
2 2S 0.00000 0.00000 -0.49173 0.00000 0.00000
3 3S 0.00000 0.00000 1.02809 0.00000 0.00000
4 4PX 0.08279 0.00000 0.00000 -0.22750 0.00000
5 4PY 0.00000 -0.01570 0.00000 0.00000 0.26035
6 4PZ 0.00000 0.00000 -0.07819 0.00000 0.00000
7 5PX 0.09281 0.00000 0.00000 -0.32323 0.00000
8 5PY 0.00000 1.08766 0.00000 0.00000 -0.34654
9 5PZ 0.00000 0.00000 -0.47710 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.21256 0.00000 0.00000
11 6D+1 0.86476 0.00000 0.00000 0.58023 0.00000
12 6D-1 0.00000 -0.37458 0.00000 0.00000 1.00349
13 6D+2 0.00000 0.00000 -0.77618 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 -0.53782 -0.55804 0.00000 0.41539
16 2S 0.00000 -0.35789 -0.12203 0.00000 -0.08627
17 3PX -0.24610 0.00000 0.00000 0.77373 0.00000
18 3PY 0.00000 -0.35731 -0.01227 0.00000 0.04373
19 3PZ 0.00000 -0.46475 0.46279 0.00000 -0.63649
20 3 H 1S 0.00000 0.53782 -0.55804 0.00000 -0.41539
21 2S 0.00000 0.35789 -0.12203 0.00000 0.08627
22 3PX -0.24610 0.00000 0.00000 0.77373 0.00000
23 3PY 0.00000 -0.35731 0.01227 0.00000 0.04373
24 3PZ 0.00000 0.46475 0.46279 0.00000 0.63649
21 22 23 24
(A2)--V (A1)--V (B2)--V (A1)--V
Eigenvalues -- 2.18184 2.22830 2.75844 2.92505
1 1 C 1S 0.00000 0.00803 0.00000 -0.05201
2 2S 0.00000 0.43349 0.00000 1.10205
3 3S 0.00000 0.15438 0.00000 1.70714
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 1.48120 0.00000
6 4PZ 0.00000 -0.36083 0.00000 -0.65019
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 1.01748 0.00000
9 5PZ 0.00000 -0.23585 0.00000 -0.29278
10 6D 0 0.00000 0.62976 0.00000 -0.72418
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -1.11687 0.00000
13 6D+2 0.00000 0.41057 0.00000 -1.43994
14 6D-2 1.08161 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.09958 -1.16326 -1.42811
16 2S 0.00000 -0.24847 -0.63670 -0.44392
17 3PX -0.80656 0.00000 0.00000 0.00000
18 3PY 0.00000 0.67156 1.10287 0.97518
19 3PZ 0.00000 0.44876 -0.26963 -0.78783
20 3 H 1S 0.00000 0.09958 1.16326 -1.42811
21 2S 0.00000 -0.24847 0.63670 -0.44392
22 3PX 0.80656 0.00000 0.00000 0.00000
23 3PY 0.00000 -0.67156 1.10287 -0.97518
24 3PZ 0.00000 0.44876 0.26963 -0.78783
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03536
2 2S -0.06801 0.17911
3 3S -0.09198 0.18732 0.22418
4 4PX 0.00000 0.00000 0.00000 0.38979
5 4PY 0.00000 0.00000 0.00000 0.00000 0.18424
6 4PZ -0.02648 0.07161 0.16685 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31370 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.06805
9 5PZ -0.02370 0.06286 0.12880 0.00000 0.00000
10 6D 0 -0.00130 0.00200 0.00435 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00406 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00969
13 6D+2 -0.00147 0.00163 0.00571 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.03729 0.06950 0.03534 0.00000 0.14178
16 2S -0.00049 0.00120 -0.01339 0.00000 0.04964
17 3PX 0.00000 0.00000 0.00000 0.01290 0.00000
18 3PY 0.00532 -0.00944 -0.00664 0.00000 -0.00747
19 3PZ -0.00335 0.00619 0.00776 0.00000 0.00527
20 3 H 1S -0.03729 0.06950 0.03534 0.00000 -0.14178
21 2S -0.00049 0.00120 -0.01339 0.00000 -0.04964
22 3PX 0.00000 0.00000 0.00000 0.01290 0.00000
23 3PY -0.00532 0.00944 0.00664 0.00000 -0.00747
24 3PZ -0.00335 0.00619 0.00776 0.00000 -0.00527
6 7 8 9 10
6 4PZ 0.33238
7 5PX 0.00000 0.25245
8 5PY 0.00000 0.00000 0.02513
9 5PZ 0.23339 0.00000 0.00000 0.16486
10 6D 0 0.00822 0.00000 0.00000 0.00579 0.00020
11 6D+1 0.00000 0.00327 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00358 0.00000 0.00000
13 6D+2 0.01384 0.00000 0.00000 0.00961 0.00034
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.09632 0.00000 0.05236 -0.06069 -0.00225
16 2S -0.04789 0.00000 0.01833 -0.03274 -0.00117
17 3PX 0.00000 0.01038 0.00000 0.00000 0.00000
18 3PY 0.00702 0.00000 -0.00276 0.00408 0.00016
19 3PZ 0.00666 0.00000 0.00194 0.00504 0.00017
20 3 H 1S -0.09632 0.00000 -0.05236 -0.06069 -0.00225
21 2S -0.04789 0.00000 -0.01833 -0.03274 -0.00117
22 3PX 0.00000 0.01038 0.00000 0.00000 0.00000
23 3PY -0.00702 0.00000 -0.00276 -0.00408 -0.00016
24 3PZ 0.00666 0.00000 -0.00194 0.00504 0.00017
11 12 13 14 15
11 6D+1 0.00004
12 6D-1 0.00000 0.00051
13 6D+2 0.00000 0.00000 0.00059
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 -0.00746 -0.00475 0.00000 0.18688
16 2S 0.00000 -0.00261 -0.00209 0.00000 0.05843
17 3PX 0.00013 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00039 0.00038 0.00000 -0.01384
19 3PZ 0.00000 -0.00028 0.00024 0.00000 0.00476
20 3 H 1S 0.00000 0.00746 -0.00475 0.00000 -0.03131
21 2S 0.00000 0.00261 -0.00209 0.00000 -0.01797
22 3PX 0.00013 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00039 -0.00038 0.00000 0.00234
24 3PZ 0.00000 0.00028 0.00024 0.00000 -0.00335
16 17 18 19 20
16 2S 0.02109
17 3PX 0.00000 0.00043
18 3PY -0.00379 0.00000 0.00119
19 3PZ 0.00079 0.00000 -0.00039 0.00042
20 3 H 1S -0.01797 0.00000 -0.00234 -0.00335 0.18688
21 2S -0.00567 0.00000 0.00023 -0.00204 0.05843
22 3PX 0.00000 0.00043 0.00000 0.00000 0.00000
23 3PY -0.00023 0.00000 -0.00058 -0.00003 0.01384
24 3PZ -0.00204 0.00000 0.00003 0.00012 0.00476
21 22 23 24
21 2S 0.02109
22 3PX 0.00000 0.00043
23 3PY 0.00379 0.00000 0.00119
24 3PZ 0.00079 0.00000 0.00039 0.00042
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.02843
2 2S -0.05096 0.13718
3 3S -0.06197 0.11354 0.09436
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.18424
6 4PZ 0.02049 -0.04392 -0.03643 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.06805
9 5PZ 0.00982 -0.01957 -0.01624 0.00000 0.00000
10 6D 0 -0.00013 -0.00088 -0.00072 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00969
13 6D+2 0.00043 -0.00304 -0.00250 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.04708 0.09357 0.07769 0.00000 0.14178
16 2S -0.00677 0.01665 0.01379 0.00000 0.04964
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00585 -0.01073 -0.00892 0.00000 -0.00747
19 3PZ -0.00221 0.00338 0.00282 0.00000 0.00527
20 3 H 1S -0.04708 0.09357 0.07769 0.00000 -0.14178
21 2S -0.00677 0.01665 0.01379 0.00000 -0.04964
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY -0.00585 0.01073 0.00892 0.00000 -0.00747
24 3PZ -0.00221 0.00338 0.00282 0.00000 -0.00527
6 7 8 9 10
6 4PZ 0.01408
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.02513
9 5PZ 0.00627 0.00000 0.00000 0.00280
10 6D 0 0.00028 0.00000 0.00000 0.00012 0.00001
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.00358 0.00000 0.00000
13 6D+2 0.00097 0.00000 0.00000 0.00043 0.00002
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.03001 0.00000 0.05236 -0.01338 -0.00059
16 2S -0.00533 0.00000 0.01833 -0.00238 -0.00011
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00344 0.00000 -0.00276 0.00154 0.00007
19 3PZ -0.00109 0.00000 0.00194 -0.00049 -0.00002
20 3 H 1S -0.03001 0.00000 -0.05236 -0.01338 -0.00059
21 2S -0.00533 0.00000 -0.01833 -0.00238 -0.00011
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY -0.00344 0.00000 -0.00276 -0.00154 -0.00007
24 3PZ -0.00109 0.00000 -0.00194 -0.00049 -0.00002
11 12 13 14 15
11 6D+1 0.00000
12 6D-1 0.00000 0.00051
13 6D+2 0.00000 0.00000 0.00007
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 -0.00746 -0.00207 0.00000 0.17307
16 2S 0.00000 -0.00261 -0.00037 0.00000 0.04956
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00039 0.00024 0.00000 -0.01309
19 3PZ 0.00000 -0.00028 -0.00007 0.00000 0.00637
20 3 H 1S 0.00000 0.00746 -0.00207 0.00000 -0.04512
21 2S 0.00000 0.00261 -0.00037 0.00000 -0.02684
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00039 -0.00024 0.00000 0.00159
24 3PZ 0.00000 0.00028 -0.00007 0.00000 -0.00173
16 17 18 19 20
16 2S 0.01540
17 3PX 0.00000 0.00000
18 3PY -0.00332 0.00000 0.00115
19 3PZ 0.00183 0.00000 -0.00048 0.00023
20 3 H 1S -0.02684 0.00000 -0.00159 -0.00173 0.17307
21 2S -0.01135 0.00000 0.00071 -0.00101 0.04956
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY -0.00071 0.00000 -0.00054 0.00005 0.01309
24 3PZ -0.00101 0.00000 -0.00005 -0.00007 0.00637
21 22 23 24
21 2S 0.01540
22 3PX 0.00000 0.00000
23 3PY 0.00332 0.00000 0.00115
24 3PZ 0.00183 0.00000 0.00048 0.00023
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.06379
2 2S -0.02453 0.31628
3 3S -0.02765 0.24081 0.31855
4 4PX 0.00000 0.00000 0.00000 0.38979
5 4PY 0.00000 0.00000 0.00000 0.00000 0.36849
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.16650 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.07223
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.00455 0.05621 0.05234 0.00000 0.10404
16 2S -0.00066 0.00850 0.00030 0.00000 0.01909
17 3PX 0.00000 0.00000 0.00000 0.00293 0.00000
18 3PY -0.00106 0.00757 0.00350 0.00000 0.00469
19 3PZ -0.00022 0.00153 0.00102 0.00000 0.00243
20 3 H 1S -0.00455 0.05621 0.05234 0.00000 0.10404
21 2S -0.00066 0.00850 0.00030 0.00000 0.01909
22 3PX 0.00000 0.00000 0.00000 0.00293 0.00000
23 3PY -0.00106 0.00757 0.00350 0.00000 0.00469
24 3PZ -0.00022 0.00153 0.00102 0.00000 0.00243
6 7 8 9 10
6 4PZ 0.34646
7 5PX 0.00000 0.25245
8 5PY 0.00000 0.00000 0.05026
9 5PZ 0.12721 0.00000 0.00000 0.16765
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00021
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.01975 0.00000 0.05432 0.01637 0.00031
16 2S 0.00436 0.00000 0.01789 0.00730 0.00003
17 3PX 0.00000 0.00305 0.00000 0.00000 0.00000
18 3PY 0.00241 0.00000 -0.00018 0.00062 -0.00002
19 3PZ 0.00072 0.00000 0.00043 0.00112 -0.00004
20 3 H 1S 0.01975 0.00000 0.05432 0.01637 0.00031
21 2S 0.00436 0.00000 0.01789 0.00730 0.00003
22 3PX 0.00000 0.00305 0.00000 0.00000 0.00000
23 3PY 0.00241 0.00000 -0.00018 0.00062 -0.00002
24 3PZ 0.00072 0.00000 0.00043 0.00112 -0.00004
11 12 13 14 15
11 6D+1 0.00004
12 6D-1 0.00000 0.00102
13 6D+2 0.00000 0.00000 0.00066
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.00378 0.00203 0.00000 0.35995
16 2S 0.00000 0.00025 0.00014 0.00000 0.07396
17 3PX -0.00002 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00017 0.00003 0.00000 0.00000
19 3PZ 0.00000 -0.00014 -0.00003 0.00000 0.00000
20 3 H 1S 0.00000 0.00378 0.00203 0.00000 -0.00231
21 2S 0.00000 0.00025 0.00014 0.00000 -0.00772
22 3PX -0.00002 0.00000 0.00000 0.00000 0.00000
23 3PY 0.00000 0.00017 0.00003 0.00000 0.00015
24 3PZ 0.00000 -0.00014 -0.00003 0.00000 0.00000
16 17 18 19 20
16 2S 0.03648
17 3PX 0.00000 0.00043
18 3PY 0.00000 0.00000 0.00233
19 3PZ 0.00000 0.00000 0.00000 0.00066
20 3 H 1S -0.00772 0.00000 0.00015 0.00000 0.35995
21 2S -0.00719 0.00000 -0.00012 0.00000 0.07396
22 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
23 3PY -0.00012 0.00000 0.00006 0.00000 0.00000
24 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
21 22 23 24
21 2S 0.03648
22 3PX 0.00000 0.00043
23 3PY 0.00000 0.00000 0.00233
24 3PZ 0.00000 0.00000 0.00000 0.00066
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99862 0.99943 0.99919 0.00023
2 2S 0.68021 0.37315 0.30706 0.06609
3 3S 0.64602 0.37501 0.27101 0.10400
4 4PX 0.56216 0.56216 0.00000 0.56216
5 4PY 0.70122 0.35061 0.35061 0.00000
6 4PZ 0.52815 0.49918 0.02897 0.47020
7 5PX 0.42506 0.42506 0.00000 0.42506
8 5PY 0.26740 0.13370 0.13370 0.00000
9 5PZ 0.34570 0.33257 0.01313 0.31944
10 6D 0 0.00077 0.00063 0.00014 0.00048
11 6D+1 -0.00001 -0.00001 0.00000 -0.00001
12 6D-1 0.00915 0.00458 0.00458 0.00000
13 6D+2 0.00498 0.00359 0.00139 0.00220
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.72864 0.37246 0.35618 0.01629
16 2S 0.15262 0.07570 0.07691 -0.00121
17 3PX 0.00639 0.00639 0.00000 0.00639
18 3PY 0.02017 0.01023 0.00994 0.00029
19 3PZ 0.00747 0.00539 0.00208 0.00331
20 3 H 1S 0.72864 0.37246 0.35618 0.01629
21 2S 0.15262 0.07570 0.07691 -0.00121
22 3PX 0.00639 0.00639 0.00000 0.00639
23 3PY 0.02017 0.01023 0.00994 0.00029
24 3PZ 0.00747 0.00539 0.00208 0.00331
Condensed to atoms (all electrons):
1 2 3
1 C 5.384801 0.392314 0.392314
2 H 0.392314 0.547777 -0.024805
3 H 0.392314 -0.024805 0.547777
Atomic-Atomic Spin Densities.
1 2 3
1 C 1.976435 -0.013289 -0.013289
2 H -0.013289 0.032303 0.006058
3 H -0.013289 0.006058 0.032303
Mulliken charges and spin densities:
1 2
1 C -0.169429 1.949857
2 H 0.084714 0.025072
3 H 0.084714 0.025072
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>= 23.9594
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -0.5416 Tot= 0.5416
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -8.0282 YY= -5.8575 ZZ= -7.5466
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.8841 YY= 1.2866 ZZ= -0.4025
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -0.8431 XYY= 0.0000
XXY= 0.0000 XXZ= -0.2949 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.9044 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -9.0191 YYYY= -12.9945 ZZZZ= -9.6611 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -4.2247 XXZZ= -3.1276 YYZZ= -3.9426
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 6.140519694204D+00 E-N=-1.027517764059D+02 KE= 3.888099585440D+01
Symmetry A1 KE= 3.580933716206D+01
Symmetry A2 KE= 3.211248695912D-35
Symmetry B1 KE= 1.154672654703D+00
Symmetry B2 KE= 1.916986037637D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1)--O -11.268214 16.039785
2 (A1)--O -0.939172 1.248400
3 (B2)--O -0.621200 0.958493
4 (A1)--O -0.445194 1.232968
5 (B1)--O -0.400459 1.154673
6 (A1)--V 0.197953 0.652455
7 (B2)--V 0.255913 0.548148
8 (A1)--V 0.587316 1.282193
9 (B2)--V 0.657532 1.159408
10 (B1)--V 0.671275 1.861497
11 (A1)--V 0.675305 1.906407
12 (B2)--V 0.898101 2.206016
13 (A1)--V 0.994923 2.060302
14 (A2)--V 1.155705 1.700168
15 (A1)--V 1.284055 1.849942
16 (B1)--V 1.296460 1.864097
17 (B2)--V 1.543545 2.030415
18 (A1)--V 1.725041 2.282633
19 (B1)--V 1.871251 2.311361
20 (B2)--V 2.089187 2.648075
21 (A2)--V 2.181840 2.621420
22 (A1)--V 2.228296 2.824163
23 (B2)--V 2.758435 4.511894
24 (A1)--V 2.925046 4.249825
Total kinetic energy from orbitals= 4.126863607747D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 C(13) 0.39661 222.93469 79.54864 74.36301
2 H(1) 0.01196 26.73086 9.53824 8.91646
3 H(1) 0.01196 26.73086 9.53824 8.91646
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 0.679515 -1.057911 0.378396
2 Atom -0.052328 0.093725 -0.041397
3 Atom -0.052328 0.093725 -0.041397
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 -0.080458
3 Atom 0.000000 0.000000 0.080458
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -1.0579 -141.961 -50.655 -47.353 0.0000 1.0000 0.0000
1 C(13) Bbb 0.3784 50.777 18.119 16.937 0.0000 0.0000 1.0000
Bcc 0.6795 91.184 32.537 30.416 1.0000 0.0000 0.0000
Baa -0.0789 -42.096 -15.021 -14.042 0.0000 0.4225 0.9064
2 H(1) Bbb -0.0523 -27.920 -9.962 -9.313 1.0000 0.0000 0.0000
Bcc 0.1312 70.016 24.983 23.355 0.0000 0.9064 -0.4225
Baa -0.0789 -42.096 -15.021 -14.042 0.0000 -0.4225 0.9064
3 H(1) Bbb -0.0523 -27.920 -9.962 -9.313 1.0000 0.0000 0.0000
Bcc 0.1312 70.016 24.983 23.355 0.0000 0.9064 0.4225
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Mar 25 23:47:09 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-0\SP\ROCCSD(T)-FC\CC-pVDZ\C1H2(3)\LOOS\25-Mar-2019
\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\C\H,1,1.08097342\H,
1,1.08097342,2,133.83742404\\Version=ES64L-G09RevD.01\State=3-B1\HF=-3
8.9214315\MP2=-39.0190889\MP3=-39.0363012\PUHF=-38.9214315\PMP2-0=-39.
0190889\MP4SDQ=-39.0389643\CCSD=-39.0397029\CCSD(T)=-39.0414868\RMSD=1
.663e-09\PG=C02V [C2(C1),SGV(H2)]\\@
ALMOST ANYTHING IS EASIER TO GET INTO THAN OUT OF.
-- AGNES ALLEN'S LAW FROM
PAUL DICKSON'S "THE OFFICIAL RULES"
Job cpu time: 0 days 0 hours 0 minutes 5.9 seconds.
File lengths (MBytes): RWF= 54 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 25 23:47:09 2019.