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srDFT_G2/Ref/Molecules/g09/VDZ/CH.out

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VDZ and VTZ
2019-03-26 11:00:25 +01:00
Entering Gaussian System, Link 0=g09
Input=CH.inp
Output=CH.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/41496/Gau-39841.inp" -scrdir="/mnt/beegfs/tmpdir/41496/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 39842.
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 23:46:37 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
C
H 1 RCH
Variables:
RCH 1.13063
NAtoms= 2 NQM= 2 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2
IAtWgt= 12 1
AtmWgt= 12.0000000 1.0078250
NucSpn= 0 1
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 0.0000000 2.7928460
AtZNuc= 6.0000000 1.0000000
Leave Link 101 at Mon Mar 25 23:46:37 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 1.130626
---------------------------------------------------------------------
Stoichiometry CH(2)
Framework group C*V[C*(HC)]
Deg. of freedom 1
Full point group C*V NOp 4
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C1 NOp 1
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 0.161518
2 1 0 0.000000 0.000000 -0.969108
---------------------------------------------------------------------
Rotational constants (GHZ): 0.0000000 425.2237703 425.2237703
Leave Link 202 at Mon Mar 25 23:46:37 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 27 were deleted.
AO basis set (Overlap normalization):
Atom C1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.305224793630
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 0.305224793630
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 0.305224793630
0.1596000000D+00 0.1000000000D+01
Atom C1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.305224793630
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 0.305224793630
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.305224793630
0.5500000000D+00 0.1000000000D+01
Atom H2 Shell 7 S 3 bf 15 - 15 0.000000000000 0.000000000000 -1.831348761781
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 0.000000000000 -1.831348761781
0.1220000000D+00 0.1000000000D+01
Atom H2 Shell 9 P 1 bf 17 - 19 0.000000000000 0.000000000000 -1.831348761781
0.7270000000D+00 0.1000000000D+01
There are 11 symmetry adapted cartesian basis functions of A1 symmetry.
There are 1 symmetry adapted cartesian basis functions of A2 symmetry.
There are 4 symmetry adapted cartesian basis functions of B1 symmetry.
There are 4 symmetry adapted cartesian basis functions of B2 symmetry.
There are 10 symmetry adapted basis functions of A1 symmetry.
There are 1 symmetry adapted basis functions of A2 symmetry.
There are 4 symmetry adapted basis functions of B1 symmetry.
There are 4 symmetry adapted basis functions of B2 symmetry.
19 basis functions, 40 primitive gaussians, 20 cartesian basis functions
4 alpha electrons 3 beta electrons
nuclear repulsion energy 2.8082347012 Hartrees.
IExCor= 0 DFT=F Ex=HF Corr=None ExCW=0 ScaHFX= 1.000000
ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000
IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4
NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F
Integral buffers will be 131072 words long.
Raffenetti 2 integral format.
Two-electron integral symmetry is turned on.
Leave Link 301 at Mon Mar 25 23:46:38 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
NBasis= 19 RedAO= T EigKep= 7.81D-02 NBF= 10 1 4 4
NBsUse= 19 1.00D-06 EigRej= -1.00D+00 NBFU= 10 1 4 4
Leave Link 302 at Mon Mar 25 23:46:38 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 23:46:38 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= -38.2079523762217
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (SG) (SG) (SG) (PI)
Virtual (PI) (SG) (SG) (PI) (PI) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PI) (PI) (SG)
Leave Link 401 at Mon Mar 25 23:46:38 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=868738.
IVT= 20196 IEndB= 20196 NGot= 33554432 MDV= 33522678
LenX= 33522678 LenY= 33521796
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= 190 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -38.2633207029640
DIIS: error= 3.01D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -38.2633207029640 IErMin= 1 ErrMin= 3.01D-02
ErrMax= 3.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-02 BMatP= 1.23D-02
IDIUse=3 WtCom= 6.99D-01 WtEn= 3.01D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.170 Goal= None Shift= 0.000
GapD= 0.170 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=3.08D-03 MaxDP=3.17D-02 OVMax= 2.63D-02
Cycle 2 Pass 1 IDiag 1:
E= -38.2658000463085 Delta-E= -0.002479343344 Rises=F Damp=T
DIIS: error= 1.64D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -38.2658000463085 IErMin= 2 ErrMin= 1.64D-02
ErrMax= 1.64D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-03 BMatP= 1.23D-02
IDIUse=3 WtCom= 8.36D-01 WtEn= 1.64D-01
Coeff-Com: -0.108D+01 0.208D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.904D+00 0.190D+01
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=1.96D-03 MaxDP=1.77D-02 DE=-2.48D-03 OVMax= 1.39D-02
Cycle 3 Pass 1 IDiag 1:
E= -38.2686545404905 Delta-E= -0.002854494182 Rises=F Damp=F
DIIS: error= 1.05D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -38.2686545404905 IErMin= 3 ErrMin= 1.05D-03
ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-05 BMatP= 3.51D-03
IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02
Coeff-Com: -0.150D+00 0.253D+00 0.897D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.149D+00 0.250D+00 0.898D+00
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=2.69D-04 MaxDP=2.87D-03 DE=-2.85D-03 OVMax= 2.92D-03
Cycle 4 Pass 1 IDiag 1:
E= -38.2686867724748 Delta-E= -0.000032231984 Rises=F Damp=F
DIIS: error= 2.58D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -38.2686867724748 IErMin= 4 ErrMin= 2.58D-04
ErrMax= 2.58D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-06 BMatP= 2.18D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.58D-03
Coeff-Com: 0.731D-01-0.135D+00-0.246D+00 0.131D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.729D-01-0.135D+00-0.245D+00 0.131D+01
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=1.32D-04 MaxDP=9.07D-04 DE=-3.22D-05 OVMax= 1.22D-03
Cycle 5 Pass 1 IDiag 1:
E= -38.2686897985073 Delta-E= -0.000003026033 Rises=F Damp=F
DIIS: error= 7.87D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -38.2686897985073 IErMin= 5 ErrMin= 7.87D-05
ErrMax= 7.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.27D-08 BMatP= 1.25D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.135D-01-0.247D-01 0.510D-03 0.387D-01 0.972D+00
Coeff: 0.135D-01-0.247D-01 0.510D-03 0.387D-01 0.972D+00
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=2.12D-05 MaxDP=1.48D-04 DE=-3.03D-06 OVMax= 1.67D-04
Cycle 6 Pass 1 IDiag 1:
E= -38.2686898898865 Delta-E= -0.000000091379 Rises=F Damp=F
DIIS: error= 2.54D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -38.2686898898865 IErMin= 6 ErrMin= 2.54D-05
ErrMax= 2.54D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-09 BMatP= 6.27D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.500D-03-0.108D-02 0.609D-02-0.327D-01-0.311D+00 0.134D+01
Coeff: 0.500D-03-0.108D-02 0.609D-02-0.327D-01-0.311D+00 0.134D+01
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=1.14D-05 MaxDP=9.46D-05 DE=-9.14D-08 OVMax= 8.80D-05
Cycle 7 Pass 1 IDiag 1:
E= -38.2686899030431 Delta-E= -0.000000013157 Rises=F Damp=F
DIIS: error= 1.67D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -38.2686899030431 IErMin= 7 ErrMin= 1.67D-06
ErrMax= 1.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.69D-11 BMatP= 6.56D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.109D-03-0.168D-03-0.218D-02 0.128D-01 0.673D-01-0.376D+00
Coeff-Com: 0.130D+01
Coeff: 0.109D-03-0.168D-03-0.218D-02 0.128D-01 0.673D-01-0.376D+00
Coeff: 0.130D+01
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=1.17D-06 MaxDP=1.07D-05 DE=-1.32D-08 OVMax= 6.50D-06
Cycle 8 Pass 1 IDiag 1:
E= -38.2686899031317 Delta-E= -0.000000000089 Rises=F Damp=F
DIIS: error= 1.25D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -38.2686899031317 IErMin= 8 ErrMin= 1.25D-07
ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-13 BMatP= 4.69D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.771D-05 0.747D-05 0.391D-03-0.208D-02-0.117D-01 0.619D-01
Coeff-Com: -0.239D+00 0.119D+01
Coeff: -0.771D-05 0.747D-05 0.391D-03-0.208D-02-0.117D-01 0.619D-01
Coeff: -0.239D+00 0.119D+01
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=4.51D-08 MaxDP=3.70D-07 DE=-8.86D-11 OVMax= 3.21D-07
Cycle 9 Pass 1 IDiag 1:
E= -38.2686899031322 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.46D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -38.2686899031322 IErMin= 9 ErrMin= 1.46D-08
ErrMax= 1.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-15 BMatP= 3.26D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.118D-05-0.118D-05-0.578D-04 0.287D-03 0.173D-02-0.841D-02
Coeff-Com: 0.340D-01-0.272D+00 0.124D+01
Coeff: 0.118D-05-0.118D-05-0.578D-04 0.287D-03 0.173D-02-0.841D-02
Coeff: 0.340D-01-0.272D+00 0.124D+01
Gap= 0.142 Goal= None Shift= 0.000
RMSDP=8.30D-09 MaxDP=4.43D-08 DE=-4.26D-13 OVMax= 6.04D-08
SCF Done: E(ROHF) = -38.2686899031 A.U. after 9 cycles
NFock= 9 Conv=0.83D-08 -V/T= 2.0010
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 3.823088553604D+01 PE=-9.479850090294D+01 EE= 1.549069076256D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Mon Mar 25 23:46:38 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>= 0.5000 <S**2>= 0.7500 S= 0.5000
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 1.25D-04
Largest core mixing into a valence orbital is 3.83D-05
Largest valence mixing into a core orbital is 1.61D-04
Largest core mixing into a valence orbital is 5.75D-05
Range of M.O.s used for correlation: 2 19
NBasis= 19 NAE= 4 NBE= 3 NFC= 1 NFV= 0
NROrb= 18 NOA= 3 NOB= 2 NVA= 15 NVB= 16
Singles contribution to E2= -0.2511834218D-02
Leave Link 801 at Mon Mar 25 23:46:39 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= 2 MOrb= 3 LenV= 33383986
LASXX= 1930 LTotXX= 1930 LenRXX= 1930
LTotAB= 2496 MaxLAS= 11340 LenRXY= 11340
NonZer= 12636 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 734166
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=1 Pass 1: I= 1 to 3.
(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= 33383986
LASXX= 1396 LTotXX= 1396 LenRXX= 7560
LTotAB= 1251 MaxLAS= 7560 LenRXY= 1251
NonZer= 8424 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 729707
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 = 0.3384812786D-02 E2= -0.9159144582D-02
alpha-beta T2 = 0.2716232471D-01 E2= -0.6942699736D-01
beta-beta T2 = 0.8825192226D-03 E2= -0.2405493941D-02
ANorm= 0.1016273435D+01
E2 = -0.8350347010D-01 EUMP2 = -0.38352193373231D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.38268689903D+02 E(PMP2)= -0.38352193373D+02
Leave Link 804 at Mon Mar 25 23:46:39 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=840442.
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= 190 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= 16
NAB= 6 NAA= 3 NBB= 1.
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
MP4(R+Q)= 0.20549040D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.1389007D-02 conv= 1.00D-05.
RLE energy= -0.0820112097
E3= -0.19031440D-01 EROMP3= -0.38371224814D+02
E4(SDQ)= -0.44303053D-02 ROMP4(SDQ)= -0.38375655119D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.81982577E-01 E(Corr)= -38.350672480
NORM(A)= 0.10156150D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 1.3744487D-01 conv= 1.00D-05.
RLE energy= -0.0836527388
DE(Corr)= -0.10065575 E(CORR)= -38.369345652 Delta=-1.87D-02
NORM(A)= 0.10163145D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 1.2977907D-01 conv= 1.00D-05.
RLE energy= -0.0883276894
DE(Corr)= -0.10110512 E(CORR)= -38.369795022 Delta=-4.49D-04
NORM(A)= 0.10186756D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 1.0672213D-01 conv= 1.00D-05.
RLE energy= -0.1062995455
DE(Corr)= -0.10261932 E(CORR)= -38.371309227 Delta=-1.51D-03
NORM(A)= 0.10309114D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 1.6063613D-02 conv= 1.00D-05.
RLE energy= -0.1084381716
DE(Corr)= -0.10838719 E(CORR)= -38.377077095 Delta=-5.77D-03
NORM(A)= 0.10328072D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 5.0083213D-03 conv= 1.00D-05.
RLE energy= -0.1093313516
DE(Corr)= -0.10905332 E(CORR)= -38.377743221 Delta=-6.66D-04
NORM(A)= 0.10336733D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 7.0080006D-04 conv= 1.00D-05.
RLE energy= -0.1093547861
DE(Corr)= -0.10934478 E(CORR)= -38.378034684 Delta=-2.91D-04
NORM(A)= 0.10337083D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 1.8628068D-04 conv= 1.00D-05.
RLE energy= -0.1093508983
DE(Corr)= -0.10935122 E(CORR)= -38.378041120 Delta=-6.44D-06
NORM(A)= 0.10337084D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 4.6606079D-05 conv= 1.00D-05.
RLE energy= -0.1093508315
DE(Corr)= -0.10935073 E(CORR)= -38.378040636 Delta= 4.84D-07
NORM(A)= 0.10337091D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 1.2721677D-05 conv= 1.00D-05.
RLE energy= -0.1093507758
DE(Corr)= -0.10935080 E(CORR)= -38.378040702 Delta=-6.62D-08
NORM(A)= 0.10337092D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 16
NAB= 6 NAA= 3 NBB= 1.
Norm of the A-vectors is 5.2539808D-06 conv= 1.00D-05.
RLE energy= -0.1093507560
DE(Corr)= -0.10935078 E(CORR)= -38.378040681 Delta= 2.09D-08
NORM(A)= 0.10337092D+01
CI/CC converged in 11 iterations to DelEn= 2.09D-08 Conv= 1.00D-07 ErrA1= 5.25D-06 Conv= 1.00D-05
Largest amplitude= 9.95D-02
Time for triples= 0.84 seconds.
T4(CCSD)= -0.18692116D-02
T5(CCSD)= -0.19561498D-05
CCSD(T)= -0.38379911849D+02
Discarding MO integrals.
Leave Link 913 at Mon Mar 25 23:46:44 2019, MaxMem= 33554432 cpu: 2.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l601.exe)
Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=1.
**********************************************************************
Population analysis using the SCF density.
**********************************************************************
Orbital symmetries:
Occupied (SG) (SG) (SG) (?A)
Virtual (?A) (SG) (SG) (?A) (?A) (SG) (SG) (PI) (PI) (DLTA)
(DLTA) (SG) (PI) (PI) (SG)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -11.32563 -0.86782 -0.46935 -0.41055
Alpha virt. eigenvalues -- 0.04889 0.20695 0.63590 0.64600 0.72563
Alpha virt. eigenvalues -- 0.74476 0.92165 1.21082 1.23526 1.37085
Alpha virt. eigenvalues -- 1.37117 1.82447 1.99329 1.99480 2.64071
Molecular Orbital Coefficients:
1 2 3 4 5
O O O O V
Eigenvalues -- -11.32563 -0.86782 -0.46935 -0.41055 0.04889
1 1 C 1S 0.99767 -0.18239 -0.10570 0.00000 0.00000
2 2S 0.01492 0.40712 0.23475 0.00000 0.00000
3 3S -0.00432 0.37243 0.45730 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.45233
5 4PY 0.00000 0.00000 0.00000 0.64993 0.00000
6 4PZ -0.00273 -0.14987 0.45424 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.67740
8 5PY 0.00000 0.00000 0.00000 0.48238 0.00000
9 5PZ 0.00109 -0.03867 0.27498 0.00000 0.00000
10 6D 0 0.00122 0.01576 -0.03754 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000 -0.02486
12 6D-1 0.00000 0.00000 0.00000 -0.02771 0.00000
13 6D+2 -0.00037 -0.00214 -0.00036 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.00130 0.31631 -0.29972 0.00000 0.00000
16 2S 0.00159 0.06120 -0.15907 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000 0.01779
18 3PY 0.00000 0.00000 0.00000 0.01981 0.00000
19 3PZ -0.00130 0.03386 -0.00860 0.00000 0.00000
6 7 8 9 10
V V V V V
Eigenvalues -- 0.20695 0.63590 0.64600 0.72563 0.74476
1 1 C 1S 0.07982 0.04972 0.00000 0.00000 -0.01265
2 2S -0.09874 -0.05026 0.00000 0.00000 0.64846
3 3S -1.34412 -0.43817 0.00000 0.00000 -0.40806
4 4PX 0.00000 0.00000 0.00000 1.08287 0.00000
5 4PY 0.00000 0.00000 -0.97877 0.00000 0.00000
6 4PZ 0.27415 -0.32125 0.00000 0.00000 0.82561
7 5PX 0.00000 0.00000 0.00000 -0.97522 0.00000
8 5PY 0.00000 0.00000 1.08427 0.00000 0.00000
9 5PZ 0.94954 1.19892 0.00000 0.00000 -0.73430
10 6D 0 -0.03896 0.15724 0.00000 0.00000 0.19587
11 6D+1 0.00000 0.00000 0.00000 -0.01096 0.00000
12 6D-1 0.00000 0.00000 0.00504 0.00000 0.00000
13 6D+2 0.00121 0.00481 0.00000 0.00000 0.00168
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.02238 1.00301 0.00000 0.00000 0.53833
16 2S 2.09507 -0.03741 0.00000 0.00000 -0.66861
17 3PX 0.00000 0.00000 0.00000 0.05277 0.00000
18 3PY 0.00000 0.00000 -0.04153 0.00000 0.00000
19 3PZ 0.02844 -0.03248 0.00000 0.00000 -0.18788
11 12 13 14 15
V V V V V
Eigenvalues -- 0.92165 1.21082 1.23526 1.37085 1.37117
1 1 C 1S 0.01134 0.00000 0.00000 0.00000 -0.00034
2 2S -1.63251 0.00000 0.00000 0.00000 0.00930
3 3S 2.79151 0.00000 0.00000 0.00000 -0.01444
4 4PX 0.00000 0.00000 0.10530 0.00000 0.00000
5 4PY 0.00000 0.09624 0.00000 0.00000 0.00000
6 4PZ 0.33744 0.00000 0.00000 0.00000 -0.00026
7 5PX 0.00000 0.00000 0.09759 0.00000 0.00000
8 5PY 0.00000 0.10186 0.00000 0.00000 0.00000
9 5PZ -1.14954 0.00000 0.00000 0.00000 0.00298
10 6D 0 0.12387 0.00000 0.00000 0.00000 -0.00397
11 6D+1 0.00000 0.00000 0.69138 0.00000 0.00000
12 6D-1 0.00000 0.69206 0.00000 0.00000 0.00000
13 6D+2 0.00620 0.00000 0.00000 0.00000 0.99996
14 6D-2 0.00000 0.00000 0.00000 1.00000 0.00000
15 2 H 1S 0.13792 0.00000 0.00000 0.00000 -0.00310
16 2S -1.79349 0.00000 0.00000 0.00000 0.01164
17 3PX 0.00000 0.00000 -0.49815 0.00000 0.00000
18 3PY 0.00000 -0.49791 0.00000 0.00000 0.00000
19 3PZ -0.26241 0.00000 0.00000 0.00000 0.00545
16 17 18 19
V V V V
Eigenvalues -- 1.82447 1.99329 1.99480 2.64071
1 1 C 1S -0.02403 0.00000 0.00000 0.05648
2 2S -0.41230 0.00000 0.00000 -0.48850
3 3S 0.65430 0.00000 0.00000 -1.27934
4 4PX 0.00000 -0.10297 0.00000 0.00000
5 4PY 0.00000 0.00000 -0.09612 0.00000
6 4PZ 0.18998 0.00000 0.00000 1.04759
7 5PX 0.00000 -0.22869 0.00000 0.00000
8 5PY 0.00000 0.00000 -0.23031 0.00000
9 5PZ -0.59092 0.00000 0.00000 0.78989
10 6D 0 0.96270 0.00000 0.00000 -1.14463
11 6D+1 0.00000 0.87263 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.87206 0.00000
13 6D+2 -0.00016 0.00000 0.00000 -0.00203
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.83706 0.00000 0.00000 1.50839
16 2S -0.05181 0.00000 0.00000 0.82516
17 3PX 0.00000 1.04871 0.00000 0.00000
18 3PY 0.00000 0.00000 1.04929 0.00000
19 3PZ 0.41006 0.00000 0.00000 1.59731
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03978
2 2S -0.08419 0.22108
3 3S -0.12058 0.25891 0.34784
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.42241
6 4PZ -0.02340 0.04558 0.15192 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 0.31351
9 5PZ -0.02093 0.04882 0.11134 0.00000 0.00000
10 6D 0 0.00231 -0.00238 -0.01130 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 -0.01801
13 6D+2 0.00006 -0.00096 -0.00096 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.02731 0.05840 -0.01925 0.00000 0.00000
16 2S 0.00723 -0.01240 -0.04996 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.01287
19 3PZ -0.00657 0.01175 0.00868 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.22880
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.23269
9 5PZ 0.13070 0.00000 0.00000 0.07711
10 6D 0 -0.01942 0.00000 0.00000 -0.01093 0.00166
11 6D+1 0.00000 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 -0.01337 0.00000 0.00000
13 6D+2 0.00016 0.00000 0.00000 -0.00002 -0.00002
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.18355 0.00000 0.00000 -0.09465 0.01624
16 2S -0.08143 0.00000 0.00000 -0.04611 0.00694
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00955 0.00000 0.00000
19 3PZ -0.00898 0.00000 0.00000 -0.00368 0.00086
11 12 13 14 15
11 6D+1 0.00000
12 6D-1 0.00000 0.00077
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.00000 -0.00057 0.00000 0.18989
16 2S 0.00000 0.00000 -0.00007 0.00000 0.06703
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 -0.00055 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 -0.00007 0.00000 0.01329
16 17 18 19
16 2S 0.02905
17 3PX 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00039
19 3PZ 0.00344 0.00000 0.00000 0.00122
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.03978
2 2S -0.08419 0.22108
3 3S -0.12058 0.25891 0.34784
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ -0.02340 0.04558 0.15192 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 0.00000
9 5PZ -0.02093 0.04882 0.11134 0.00000 0.00000
10 6D 0 0.00231 -0.00238 -0.01130 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 0.00006 -0.00096 -0.00096 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.02731 0.05840 -0.01925 0.00000 0.00000
16 2S 0.00723 -0.01240 -0.04996 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 3PZ -0.00657 0.01175 0.00868 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.22880
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000
9 5PZ 0.13070 0.00000 0.00000 0.07711
10 6D 0 -0.01942 0.00000 0.00000 -0.01093 0.00166
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 0.00016 0.00000 0.00000 -0.00002 -0.00002
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
15 2 H 1S -0.18355 0.00000 0.00000 -0.09465 0.01624
16 2S -0.08143 0.00000 0.00000 -0.04611 0.00694
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 3PZ -0.00898 0.00000 0.00000 -0.00368 0.00086
11 12 13 14 15
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.00000 -0.00057 0.00000 0.18989
16 2S 0.00000 0.00000 -0.00007 0.00000 0.06703
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 -0.00007 0.00000 0.01329
16 17 18 19
16 2S 0.02905
17 3PX 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000
19 3PZ 0.00344 0.00000 0.00000 0.00122
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.07957
2 2S -0.03471 0.44215
3 3S -0.04331 0.41447 0.69569
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.42241
6 4PZ 0.00000 0.00000 0.00000 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 0.16640
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 -0.00251 0.03651 -0.01700 0.00000 0.00000
16 2S 0.00125 -0.01137 -0.07189 0.00000 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00000 0.00000 0.00257
19 3PZ -0.00111 0.00898 0.00422 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.45760
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.23269
9 5PZ 0.13874 0.00000 0.00000 0.15422
10 6D 0 0.00000 0.00000 0.00000 0.00000 0.00332
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 0.13680 0.00000 0.00000 0.10663 0.01287
16 2S 0.03421 0.00000 0.00000 0.04980 0.00114
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00268 0.00000 0.00000
19 3PZ 0.00737 0.00000 0.00000 0.00030 0.00036
11 12 13 14 15
11 6D+1 0.00000
12 6D-1 0.00000 0.00077
13 6D+2 0.00000 0.00000 0.00001
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.37977
16 2S 0.00000 0.00000 0.00000 0.00000 0.09181
17 3PX 0.00000 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00000 0.00023 0.00000 0.00000 0.00000
19 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000
16 17 18 19
16 2S 0.05810
17 3PX 0.00000 0.00000
18 3PY 0.00000 0.00000 0.00039
19 3PZ 0.00000 0.00000 0.00000 0.00244
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99918 0.99959 0.99959 0.00000
2 2S 0.85604 0.42802 0.42802 0.00000
3 3S 0.98217 0.49109 0.49109 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.59137 0.59137 0.00000 0.59137
6 4PZ 0.77472 0.38736 0.38736 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.40176 0.40176 0.00000 0.40176
9 5PZ 0.44969 0.22484 0.22484 0.00000
10 6D 0 0.01768 0.00884 0.00884 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00100 0.00100 0.00000 0.00100
13 6D+2 0.00001 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
15 2 H 1S 0.74489 0.37244 0.37244 0.00000
16 2S 0.15305 0.07653 0.07653 0.00000
17 3PX 0.00000 0.00000 0.00000 0.00000
18 3PY 0.00587 0.00587 0.00000 0.00587
19 3PZ 0.02256 0.01128 0.01128 0.00000
Condensed to atoms (all electrons):
1 2
1 C 5.771602 0.302029
2 H 0.302029 0.624340
Atomic-Atomic Spin Densities.
1 2
1 C 0.988662 0.005473
2 H 0.005473 0.000392
Mulliken charges and spin densities:
1 2
1 C -0.073631 0.994135
2 H 0.073631 0.005865
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 C 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 19.2827
Charge= 0.0000 electrons
Dipole moment (field-independent basis, Debye):
X= 0.0000 Y= 0.0000 Z= -1.5940 Tot= 1.5940
Quadrupole moment (field-independent basis, Debye-Ang):
XX= -5.4906 YY= -7.5259 ZZ= -7.6564
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.4004 YY= -0.6349 ZZ= -0.7654
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Octapole moment (field-independent basis, Debye-Ang**2):
XXX= 0.0000 YYY= 0.0000 ZZZ= -2.9992 XYY= 0.0000
XXY= 0.0000 XXZ= -0.4597 XZZ= 0.0000 YZZ= 0.0000
YYZ= -0.7457 XYZ= 0.0000
Hexadecapole moment (field-independent basis, Debye-Ang**3):
XXXX= -4.8865 YYYY= -8.7212 ZZZZ= -14.4960 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.2679 XXZZ= -3.4031 YYZZ= -4.0921
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 2.808234701212D+00 E-N=-9.479850087553D+01 KE= 3.823088553604D+01
Symmetry A1 KE= 3.702063835761D+01
Symmetry A2 KE= 5.606196710394D-37
Symmetry B1 KE= 9.075400226448D-33
Symmetry B2 KE= 1.210247178430D+00
Orbital energies and kinetic energies (alpha):
1 2
1 O -11.325631 16.049874
2 O -0.867819 1.293719
3 O -0.469346 1.166727
4 O -0.410551 1.210247
5 V 0.048886 0.820310
6 V 0.206946 0.636115
7 V 0.635899 1.222255
8 V 0.646001 1.831558
9 V 0.725630 2.217725
10 V 0.744759 2.040403
11 V 0.921647 2.055898
12 V 1.210825 1.754288
13 V 1.235263 1.756121
14 V 1.370854 1.925000
15 V 1.371172 1.924997
16 V 1.824471 2.446343
17 V 1.993289 2.430714
18 V 1.994797 2.428778
19 V 2.640713 4.045635
Total kinetic energy from orbitals= 3.944113271447D+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
2 H(1) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -0.615022 1.227226 -0.612204
2 Atom -0.066532 -0.000985 0.067518
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
2 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -0.6150 -82.530 -29.449 -27.529 1.0000 0.0000 0.0000
1 C(13) Bbb -0.6122 -82.152 -29.314 -27.403 0.0000 0.0000 1.0000
Bcc 1.2272 164.682 58.763 54.932 0.0000 1.0000 0.0000
Baa -0.0665 -35.498 -12.667 -11.841 1.0000 0.0000 0.0000
2 H(1) Bbb -0.0010 -0.526 -0.188 -0.175 0.0000 1.0000 0.0000
Bcc 0.0675 36.024 12.854 12.016 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Mar 25 23:46:45 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\C1H1(2)\LOOS\25-Mar-2019
\0\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\C\H,1,1.13062603\\V
ersion=ES64L-G09RevD.01\HF=-38.2686899\MP2=-38.3521934\MP3=-38.3712248
\PUHF=-38.2686899\PMP2-0=-38.3521934\MP4SDQ=-38.3756551\CCSD=-38.37804
07\CCSD(T)=-38.3799118\RMSD=8.305e-09\PG=C*V [C*(H1C1)]\\@
WERE I TO AWAIT PERFECTION, MY BOOK WOULD NEVER BE FINISHED.
-- HISTORY OF CHINESE WRITING
TAI T'UNG, 13TH CENTURY
Job cpu time: 0 days 0 hours 0 minutes 3.9 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Mar 25 23:46:45 2019.
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