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Entering Gaussian System, Link 0=g09
Input=C_vdz.inp
Output=C_vdz.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42372/Gau-42535.inp" -scrdir="/mnt/beegfs/tmpdir/42372/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 42536.
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
1-Apr-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 Apr 1 18:12:07 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 Mon Apr 1 18:12:07 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 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 Mon Apr 1 18:12:07 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 22 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 P 3 bf 4 - 6 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 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
0.1517000000D+00 0.1000000000D+01
Atom C1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
0.5500000000D+00 0.1000000000D+01
There are 6 symmetry adapted cartesian basis functions of AG symmetry.
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
There are 2 symmetry adapted cartesian basis functions of B1U symmetry.
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
There are 5 symmetry adapted basis functions of AG symmetry.
There are 1 symmetry adapted basis functions of B1G symmetry.
There are 1 symmetry adapted basis functions of B2G symmetry.
There are 1 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 2 symmetry adapted basis functions of B1U symmetry.
There are 2 symmetry adapted basis functions of B2U symmetry.
There are 2 symmetry adapted basis functions of B3U symmetry.
14 basis functions, 33 primitive gaussians, 15 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 Mon Apr 1 18:12:07 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= 14 RedAO= T EigKep= 5.63D-01 NBF= 5 1 1 1 0 2 2 2
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
Leave Link 302 at Mon Apr 1 18:12:07 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Apr 1 18:12:07 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.52D-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= -37.5235082275541
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U)
Virtual (T1U) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G)
(T2G) (T2G)
Leave Link 401 at Mon Apr 1 18:12:08 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
Restricted open shell SCF:
Using DIIS extrapolation, IDIIS= 1040.
Integral symmetry usage will be decided dynamically.
Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=855092.
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
LenX= 33530566 LenY= 33529684
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= 105 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= -37.6788169347414
DIIS: error= 4.77D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -37.6788169347414 IErMin= 1 ErrMin= 4.77D-02
ErrMax= 4.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-02 BMatP= 1.12D-02
IDIUse=3 WtCom= 5.23D-01 WtEn= 4.77D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.152 Goal= None Shift= 0.000
GapD= 0.152 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=5.51D-03 MaxDP=4.65D-02 OVMax= 1.34D-02
Cycle 2 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6805000852791 Delta-E= -0.001683150538 Rises=F Damp=T
DIIS: error= 2.35D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -37.6805000852791 IErMin= 2 ErrMin= 2.35D-02
ErrMax= 2.35D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-03 BMatP= 1.12D-02
IDIUse=3 WtCom= 7.65D-01 WtEn= 2.35D-01
Coeff-Com: -0.768D+00 0.177D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.587D+00 0.159D+01
Gap= 0.135 Goal= None Shift= 0.000
RMSDP=1.21D-03 MaxDP=7.72D-03 DE=-1.68D-03 OVMax= 3.51D-03
Cycle 3 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6821944452183 Delta-E= -0.001694359939 Rises=F Damp=F
DIIS: error= 4.83D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -37.6821944452183 IErMin= 3 ErrMin= 4.83D-03
ErrMax= 4.83D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-04 BMatP= 2.49D-03
IDIUse=3 WtCom= 9.52D-01 WtEn= 4.83D-02
Coeff-Com: -0.358D+00 0.686D+00 0.672D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.341D+00 0.653D+00 0.688D+00
Gap= 0.137 Goal= None Shift= 0.000
RMSDP=8.59D-04 MaxDP=9.00D-03 DE=-1.69D-03 OVMax= 9.41D-04
Cycle 4 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6823847967889 Delta-E= -0.000190351571 Rises=F Damp=F
DIIS: error= 1.81D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -37.6823847967889 IErMin= 4 ErrMin= 1.81D-03
ErrMax= 1.81D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-05 BMatP= 1.97D-04
IDIUse=3 WtCom= 9.82D-01 WtEn= 1.81D-02
Coeff-Com: -0.581D+00 0.110D+01 0.144D+01-0.959D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.571D+00 0.108D+01 0.142D+01-0.924D+00
Gap= 0.136 Goal= None Shift= 0.000
RMSDP=3.53D-04 MaxDP=3.74D-03 DE=-1.90D-04 OVMax= 2.77D-04
Cycle 5 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6823294033798 Delta-E= 0.000055393409 Rises=F Damp=F
DIIS: error= 2.99D-03 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 4 EnMin= -37.6823847967889 IErMin= 4 ErrMin= 1.81D-03
ErrMax= 2.99D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.15D-05 BMatP= 2.62D-05
IDIUse=3 WtCom= 1.55D-01 WtEn= 8.45D-01
Rare condition: small coef for last iteration: 0.000D+00
Coeff-Com: 0.135D-01-0.330D-01 0.262D+00 0.308D+01-0.232D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.135D-01-0.330D-01 0.262D+00 0.308D+01-0.232D+01
Gap= 0.138 Goal= None Shift= 0.000
RMSDP=9.52D-04 MaxDP=9.96D-03 DE= 5.54D-05 OVMax= 1.18D-03
Cycle 6 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6824177958124 Delta-E= -0.000088392433 Rises=F Damp=F
DIIS: error= 9.31D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -37.6824177958124 IErMin= 6 ErrMin= 9.31D-05
ErrMax= 9.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.94D-08 BMatP= 2.62D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.158D-02-0.238D-02-0.272D-01-0.239D+00 0.216D+00 0.105D+01
Coeff: 0.158D-02-0.238D-02-0.272D-01-0.239D+00 0.216D+00 0.105D+01
Gap= 0.138 Goal= None Shift= 0.000
RMSDP=2.68D-05 MaxDP=2.81D-04 DE=-8.84D-05 OVMax= 3.23D-05
Cycle 7 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6824178810880 Delta-E= -0.000000085276 Rises=F Damp=F
DIIS: error= 6.18D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -37.6824178810880 IErMin= 7 ErrMin= 6.18D-06
ErrMax= 6.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-10 BMatP= 6.94D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.113D-03-0.218D-03-0.254D-03 0.161D-03 0.301D-03-0.600D-01
Coeff-Com: 0.106D+01
Coeff: 0.113D-03-0.218D-03-0.254D-03 0.161D-03 0.301D-03-0.600D-01
Coeff: 0.106D+01
Gap= 0.138 Goal= None Shift= 0.000
RMSDP=1.72D-06 MaxDP=1.81D-05 DE=-8.53D-08 OVMax= 2.03D-06
Cycle 8 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6824178814615 Delta-E= -0.000000000373 Rises=F Damp=F
DIIS: error= 5.97D-07 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -37.6824178814615 IErMin= 8 ErrMin= 5.97D-07
ErrMax= 5.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-12 BMatP= 3.06D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.111D-05 0.214D-05 0.141D-04 0.130D-03-0.374D-04 0.177D-02
Coeff-Com: -0.104D+00 0.110D+01
Coeff: -0.111D-05 0.214D-05 0.141D-04 0.130D-03-0.374D-04 0.177D-02
Coeff: -0.104D+00 0.110D+01
Gap= 0.138 Goal= None Shift= 0.000
RMSDP=1.86D-07 MaxDP=1.95D-06 DE=-3.73D-10 OVMax= 2.23D-07
Cycle 9 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -37.6824178814650 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 6.05D-09 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -37.6824178814650 IErMin= 9 ErrMin= 6.05D-09
ErrMax= 6.05D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.94D-16 BMatP= 2.86D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Large coefficients: NSaved= 9 BigCof= 0.00 CofMax= 10.00 Det=-2.40D-28
Inversion failed. Reducing to 8 matrices.
Large coefficients: NSaved= 8 BigCof= 0.00 CofMax= 10.00 Det=-7.77D-23
Inversion failed. Reducing to 7 matrices.
Large coefficients: NSaved= 7 BigCof= 0.00 CofMax= 10.00 Det=-8.27D-23
Inversion failed. Reducing to 6 matrices.
Coeff-Com: 0.541D-07-0.923D-07 0.540D-05-0.531D-03 0.144D-01 0.986D+00
Coeff: 0.541D-07-0.923D-07 0.540D-05-0.531D-03 0.144D-01 0.986D+00
Gap= 0.138 Goal= None Shift= 0.000
RMSDP=1.87D-09 MaxDP=1.96D-08 DE=-3.52D-12 OVMax= 2.25D-09
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done: E(ROHF) = -37.6824178815 A.U. after 9 cycles
NFock= 9 Conv=0.19D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 3.768242066609D+01 PE=-8.812950701280D+01 EE= 1.276466846525D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Mon Apr 1 18:12:08 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
ExpMin= 1.52D-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 1.09D-04
Largest core mixing into a valence orbital is 4.33D-05
Largest valence mixing into a core orbital is 1.90D-04
Largest core mixing into a valence orbital is 1.24D-04
Range of M.O.s used for correlation: 2 14
NBasis= 14 NAE= 4 NBE= 2 NFC= 1 NFV= 0
NROrb= 13 NOA= 3 NOB= 1 NVA= 10 NVB= 12
Singles contribution to E2= -0.2826397644D-02
Leave Link 801 at Mon Apr 1 18:12:08 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= 33387606
LASXX= 326 LTotXX= 326 LenRXX= 326
LTotAB= 470 MaxLAS= 4680 LenRXY= 4680
NonZer= 5499 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 725902
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= 1 LenV= 33387606
LASXX= 126 LTotXX= 126 LenRXX= 1560
LTotAB= 113 MaxLAS= 1560 LenRXY= 113
NonZer= 1833 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 722569
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 Pass 1: I= 1 to 1.
(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 = 0.3493668254D-02 E2= -0.9475761797D-02
alpha-beta T2 = 0.1805713764D-01 E2= -0.4322584956D-01
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1011447164D+01
E2 = -0.5552800900D-01 EUMP2 = -0.37737945890469D+02
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.37682417881D+02 E(PMP2)= -0.37737945890D+02
Leave Link 804 at Mon Apr 1 18:12:09 2019, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 1 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=T.
Using DD4UQ or CC4UQ for 2nd and later iterations.
Keep R2 and R3 ints in memory in symmetry-blocked form, NReq=828711.
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= 105 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= 10
NAB= 3 NAA= 3 NBB= 0.
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
MP4(R+Q)= 0.16634287D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 6.8661680D-03 conv= 1.00D-05.
RLE energy= -0.0545111992
E3= -0.15596143D-01 EROMP3= -0.37753542033D+02
E4(SDQ)= -0.41388599D-02 ROMP4(SDQ)= -0.37757680893D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.54490572E-01 E(Corr)= -37.736908454
NORM(A)= 0.10109880D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 9.9544661D-02 conv= 1.00D-05.
RLE energy= -0.0554843881
DE(Corr)= -0.69778896E-01 E(CORR)= -37.752196778 Delta=-1.53D-02
NORM(A)= 0.10114096D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 9.5302171D-02 conv= 1.00D-05.
RLE energy= -0.0637102690
DE(Corr)= -0.70063583E-01 E(CORR)= -37.752481465 Delta=-2.85D-04
NORM(A)= 0.10156851D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 5.9080002D-02 conv= 1.00D-05.
RLE energy= -0.0709432685
DE(Corr)= -0.72742507E-01 E(CORR)= -37.755160388 Delta=-2.68D-03
NORM(A)= 0.10203034D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 2.6955864D-02 conv= 1.00D-05.
RLE energy= -0.0794143663
DE(Corr)= -0.75069426E-01 E(CORR)= -37.757487307 Delta=-2.33D-03
NORM(A)= 0.10265991D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 1.1151265D-02 conv= 1.00D-05.
RLE energy= -0.0768732804
DE(Corr)= -0.77718158E-01 E(CORR)= -37.760136040 Delta=-2.65D-03
NORM(A)= 0.10245704D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 3.7513555D-04 conv= 1.00D-05.
RLE energy= -0.0769392020
DE(Corr)= -0.76916520E-01 E(CORR)= -37.759334401 Delta= 8.02D-04
NORM(A)= 0.10246399D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 3.8187944D-05 conv= 1.00D-05.
RLE energy= -0.0769468914
DE(Corr)= -0.76944329E-01 E(CORR)= -37.759362210 Delta=-2.78D-05
NORM(A)= 0.10246467D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 4.7066666D-06 conv= 1.00D-05.
RLE energy= -0.0769471184
DE(Corr)= -0.76946970E-01 E(CORR)= -37.759364851 Delta=-2.64D-06
NORM(A)= 0.10246472D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 8.7125509D-07 conv= 1.00D-05.
RLE energy= -0.0769471960
DE(Corr)= -0.76947159E-01 E(CORR)= -37.759365040 Delta=-1.89D-07
NORM(A)= 0.10246473D+01
Iteration Nr. 11
**********************
DD1Dir will call FoFMem 1 times, MxPair= 10
NAB= 3 NAA= 3 NBB= 0.
Norm of the A-vectors is 1.4748395D-07 conv= 1.00D-05.
RLE energy= -0.0769471734
DE(Corr)= -0.76947186E-01 E(CORR)= -37.759365067 Delta=-2.69D-08
NORM(A)= 0.10246473D+01
CI/CC converged in 11 iterations to DelEn=-2.69D-08 Conv= 1.00D-07 ErrA1= 1.47D-07 Conv= 1.00D-05
Dominant configurations:
***********************
Spin Case I J A B Value
ABAB 2 2 5 3 -0.123397D+00
Largest amplitude= 1.23D-01
Time for triples= 0.57 seconds.
T4(CCSD)= -0.95057434D-03
T5(CCSD)= -0.86857622D-05
CCSD(T)= -0.37760324327D+02
Discarding MO integrals.
Leave Link 913 at Mon Apr 1 18:12:15 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 (A1G) (A1G) (?A) (?A)
Virtual (?A) (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G)
(EG)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -11.34611 -0.81906 -0.43022 -0.43022
Alpha virt. eigenvalues -- 0.03718 0.63520 0.63520 0.71549 0.72115
Alpha virt. eigenvalues -- 1.33549 1.33549 1.36099 1.36099 1.36985
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O O O V
Eigenvalues -- -11.34611 -0.81906 -0.43022 -0.43022 0.03718
1 1 C 1S 0.99782 -0.21529 0.00000 0.00000 0.00000
2 2S 0.01345 0.49527 0.00000 0.00000 0.00000
3 3S -0.00363 0.58049 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.46364
5 4PY 0.00000 0.00000 0.00000 0.66883 0.00000
6 4PZ 0.00000 0.00000 0.66883 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.67348
8 5PY 0.00000 0.00000 0.00000 0.46883 0.00000
9 5PZ 0.00000 0.00000 0.46883 0.00000 0.00000
10 6D 0 0.00022 0.00126 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 -0.00038 -0.00218 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
V V V (A1G)--V (EG)--V
Eigenvalues -- 0.63520 0.63520 0.71549 0.72115 1.33549
1 1 C 1S 0.00000 0.00000 0.00000 -0.05505 0.00000
2 2S 0.00000 0.00000 0.00000 1.60278 0.00000
3 3S 0.00000 0.00000 0.00000 -1.56450 0.00000
4 4PX 0.00000 0.00000 1.08500 0.00000 0.00000
5 4PY 0.00000 -0.97203 0.00000 0.00000 0.00000
6 4PZ -0.97203 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 -0.96882 0.00000 0.00000
8 5PY 0.00000 1.08277 0.00000 0.00000 0.00000
9 5PZ 1.08277 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00266 0.86603
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 -0.00461 0.50000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
(T2G)--V (T2G)--V (T2G)--V (EG)--V
Eigenvalues -- 1.33549 1.36099 1.36099 1.36985
1 1 C 1S 0.00000 0.00000 0.00000 -0.00040
2 2S 0.00000 0.00000 0.00000 0.00978
3 3S 0.00000 0.00000 0.00000 -0.00687
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 -0.49999
11 6D+1 0.00000 0.00000 1.00000 0.00000
12 6D-1 1.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.86601
14 6D-2 0.00000 1.00000 0.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 C 1S 1.04200
2 2S -0.09320 0.24547
3 3S -0.12860 0.28745 0.33698
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44734
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 0.31357
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.00005 0.00063 0.00073 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 0.00009 -0.00108 -0.00126 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.44734
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.21980
9 5PZ 0.31357 0.00000 0.00000 0.21980
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
11 12 13 14
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
Beta Density Matrix:
1 2 3 4 5
1 1 C 1S 1.04200
2 2S -0.09320 0.24547
3 3S -0.12860 0.28745 0.33698
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 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 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.00005 0.00063 0.00073 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 0.00009 -0.00108 -0.00126 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.00000
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000
9 5PZ 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
11 12 13 14
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
Full Mulliken population analysis:
1 2 3 4 5
1 1 C 1S 2.08400
2 2S -0.03843 0.49094
3 3S -0.04619 0.46016 0.67397
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44734
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 0.16643
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
6 7 8 9 10
6 4PZ 0.44734
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.21980
9 5PZ 0.16643 0.00000 0.00000 0.21980
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
11 12 13 14
11 6D+1 0.00000
12 6D-1 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00001
14 6D-2 0.00000 0.00000 0.00000 0.00000
Gross orbital populations:
Total Alpha Beta Spin
1 1 C 1S 1.99938 0.99969 0.99969 0.00000
2 2S 0.91267 0.45634 0.45634 0.00000
3 3S 1.08794 0.54397 0.54397 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.61377 0.61377 0.00000 0.61377
6 4PZ 0.61377 0.61377 0.00000 0.61377
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.38623 0.38623 0.00000 0.38623
9 5PZ 0.38623 0.38623 0.00000 0.38623
10 6D 0 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00001 0.00000 0.00000 0.00000
14 6D-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>= 13.5786
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= -4.7627 YY= -6.7505 ZZ= -6.7505
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 1.3252 YY= -0.6626 ZZ= -0.6626
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= -4.4388 YYYY= -8.1208 ZZZZ= -8.1208 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -2.0933 XXZZ= -2.0933 YYZZ= -2.7069
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-8.812950706863D+01 KE= 3.768242066609D+01
Symmetry AG KE= 3.518100849965D+01
Symmetry B1G KE= 1.411052312687D-37
Symmetry B2G KE= 1.411052312687D-37
Symmetry B3G KE=-7.389769023305D-54
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 1.250706083221D+00
Symmetry B2U KE= 1.250706083221D+00
Symmetry B3U KE= 4.689396708865D-33
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -11.346109 16.059047
2 (A1G)--O -0.819058 1.531457
3 O -0.430223 1.250706
4 O -0.430223 1.250706
5 V 0.037182 0.836963
6 V 0.635204 1.806554
7 V 0.635204 1.806554
8 V 0.715486 2.220298
9 (A1G)--V 0.721145 1.966023
10 (EG)--V 1.335493 1.925000
11 (T2G)--V 1.335493 1.925000
12 (T2G)--V 1.360995 1.925000
13 (T2G)--V 1.360995 1.925000
14 (EG)--V 1.369846 1.925013
Total kinetic energy from orbitals= 4.018383283254D+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 -1.283681 0.641840 0.641840
--------------------------------------------------------
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 -1.2837 -172.258 -61.466 -57.459 1.0000 0.0000 0.0000
1 C(13) Bbb 0.6418 86.129 30.733 28.729 0.0000 1.0000 0.0000
Bcc 0.6418 86.129 30.733 28.729 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Apr 1 18:12:15 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\C1(3)\LOOS\01-Apr-2019\0
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\C\\Version=ES64L-G09R
evD.01\HF=-37.6824179\MP2=-37.7379459\MP3=-37.753542\PUHF=-37.6824179\
PMP2-0=-37.7379459\MP4SDQ=-37.7576809\CCSD=-37.7593651\CCSD(T)=-37.760
3243\RMSD=1.869e-09\PG=OH [O(C1)]\\@
THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY
CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE
Job cpu time: 0 days 0 hours 0 minutes 4.5 seconds.
File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Apr 1 18:12:15 2019.

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Entering Gaussian System, Link 0=g09
Input=F_vdz.inp
Output=F_vdz.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42437/Gau-41417.inp" -scrdir="/mnt/beegfs/tmpdir/42437/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 41418.
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
1-Apr-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 Apr 1 14:48:25 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
F
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= 19
AtmWgt= 18.9984033
NucSpn= 1
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 2.6288670
AtZNuc= 9.0000000
Leave Link 101 at Mon Apr 1 14:48:26 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 9 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry F(2)
Framework group OH[O(F)]
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 9 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Mon Apr 1 14:48:26 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 22 were deleted.
AO basis set (Overlap normalization):
Atom F1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.1471000000D+05 0.7229535153D-03
0.2207000000D+04 0.5569055564D-02
0.5028000000D+03 0.2834429748D-01
0.1426000000D+03 0.1067956983D+00
0.4647000000D+02 0.2878097307D+00
0.1670000000D+02 0.4517054881D+00
0.6356000000D+01 0.2668829077D+00
Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.1471000000D+05 0.9329717475D-05
0.5028000000D+03 0.3153039638D-03
0.1426000000D+03 -0.3125687006D-02
0.4647000000D+02 -0.1184270573D-01
0.1670000000D+02 -0.1257376908D+00
0.6356000000D+01 -0.9650219096D-01
0.1316000000D+01 0.1094036315D+01
Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.3897000000D+00 0.1000000000D+01
Atom F1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
0.2267000000D+02 0.6483402149D-01
0.4977000000D+01 0.3405353598D+00
0.1347000000D+01 0.7346464068D+00
Atom F1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
0.3471000000D+00 0.1000000000D+01
Atom F1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
0.1640000000D+01 0.1000000000D+01
There are 6 symmetry adapted cartesian basis functions of AG symmetry.
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
There are 2 symmetry adapted cartesian basis functions of B1U symmetry.
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
There are 5 symmetry adapted basis functions of AG symmetry.
There are 1 symmetry adapted basis functions of B1G symmetry.
There are 1 symmetry adapted basis functions of B2G symmetry.
There are 1 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 2 symmetry adapted basis functions of B1U symmetry.
There are 2 symmetry adapted basis functions of B2U symmetry.
There are 2 symmetry adapted basis functions of B3U symmetry.
14 basis functions, 33 primitive gaussians, 15 cartesian basis functions
5 alpha electrons 4 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 Mon Apr 1 14:48:26 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= 14 RedAO= T EigKep= 5.91D-01 NBF= 5 1 1 1 0 2 2 2
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
Leave Link 302 at Mon Apr 1 14:48:26 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Apr 1 14:48:27 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 3.47D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+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= -99.2222381603939
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
(T2G)
Leave Link 401 at Mon Apr 1 14:48:27 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=855092.
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
LenX= 33530566 LenY= 33529684
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= 105 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= -99.3689482486251
DIIS: error= 6.67D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -99.3689482486251 IErMin= 1 ErrMin= 6.67D-02
ErrMax= 6.67D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.03D-02 BMatP= 2.03D-02
IDIUse=3 WtCom= 3.33D-01 WtEn= 6.67D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.614 Goal= None Shift= 0.000
GapD= 1.614 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=3.14D-03 MaxDP=3.13D-02 OVMax= 1.03D-02
Cycle 2 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.3716501951579 Delta-E= -0.002701946533 Rises=F Damp=F
DIIS: error= 5.60D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -99.3716501951579 IErMin= 2 ErrMin= 5.60D-03
ErrMax= 5.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-04 BMatP= 2.03D-02
IDIUse=3 WtCom= 9.44D-01 WtEn= 5.60D-02
Coeff-Com: 0.230D-01 0.977D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.217D-01 0.978D+00
Gap= 1.607 Goal= None Shift= 0.000
RMSDP=9.34D-04 MaxDP=6.68D-03 DE=-2.70D-03 OVMax= 8.30D-04
Cycle 3 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.3718318194682 Delta-E= -0.000181624310 Rises=F Damp=F
DIIS: error= 2.68D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -99.3718318194682 IErMin= 3 ErrMin= 2.68D-03
ErrMax= 2.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-05 BMatP= 2.91D-04
IDIUse=3 WtCom= 9.73D-01 WtEn= 2.68D-02
Coeff-Com: -0.182D-01 0.268D+00 0.751D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.177D-01 0.260D+00 0.757D+00
Gap= 1.607 Goal= None Shift= 0.000
RMSDP=2.98D-04 MaxDP=3.14D-03 DE=-1.82D-04 OVMax= 9.41D-04
Cycle 4 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.3718614475826 Delta-E= -0.000029628114 Rises=F Damp=F
DIIS: error= 1.78D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -99.3718614475826 IErMin= 4 ErrMin= 1.78D-04
ErrMax= 1.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.86D-07 BMatP= 6.12D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.78D-03
Coeff-Com: 0.296D-02-0.791D-01-0.184D+00 0.126D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.296D-02-0.789D-01-0.184D+00 0.126D+01
Gap= 1.607 Goal= None Shift= 0.000
RMSDP=5.02D-05 MaxDP=4.08D-04 DE=-2.96D-05 OVMax= 1.48D-04
Cycle 5 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.3718619401377 Delta-E= -0.000000492555 Rises=F Damp=F
DIIS: error= 1.61D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -99.3718619401377 IErMin= 5 ErrMin= 1.61D-06
ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-11 BMatP= 4.86D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.392D-03 0.106D-01 0.244D-01-0.169D+00 0.113D+01
Coeff: -0.392D-03 0.106D-01 0.244D-01-0.169D+00 0.113D+01
Gap= 1.607 Goal= None Shift= 0.000
RMSDP=1.86D-07 MaxDP=2.43D-06 DE=-4.93D-07 OVMax= 3.96D-07
Cycle 6 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.3718619401494 Delta-E= -0.000000000012 Rises=F Damp=F
DIIS: error= 7.28D-08 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -99.3718619401494 IErMin= 6 ErrMin= 7.28D-08
ErrMax= 7.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.86D-14 BMatP= 2.17D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.511D-04-0.138D-02-0.318D-02 0.221D-01-0.152D+00 0.113D+01
Coeff: 0.511D-04-0.138D-02-0.318D-02 0.221D-01-0.152D+00 0.113D+01
Gap= 1.607 Goal= None Shift= 0.000
RMSDP=1.16D-08 MaxDP=9.42D-08 DE=-1.17D-11 OVMax= 5.43D-08
Cycle 7 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.3718619401495 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 5.95D-09 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -99.3718619401495 IErMin= 7 ErrMin= 5.95D-09
ErrMax= 5.95D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-16 BMatP= 3.86D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.836D-06 0.238D-04 0.533D-04-0.379D-03 0.198D-02-0.719D-01
Coeff-Com: 0.107D+01
Coeff: -0.836D-06 0.238D-04 0.533D-04-0.379D-03 0.198D-02-0.719D-01
Coeff: 0.107D+01
Gap= 1.607 Goal= None Shift= 0.000
RMSDP=7.91D-10 MaxDP=1.01D-08 DE=-5.68D-14 OVMax= 2.36D-09
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done: E(ROHF) = -99.3718619401 A.U. after 7 cycles
NFock= 7 Conv=0.79D-09 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 9.937398124718D+01 PE=-2.386479254175D+02 EE= 3.990208223014D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Mon Apr 1 14:48:27 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 8 JSym2X=1
FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F
IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 1.
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T
wScrn= 0.000000 ICntrl= 0 IOpCl= 1 I1Cent= 0 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
ExpMin= 3.47D-01 ExpMax= 1.47D+04 ExpMxC= 5.03D+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 4.28D-05
Largest core mixing into a valence orbital is 1.44D-05
Largest valence mixing into a core orbital is 5.94D-05
Largest core mixing into a valence orbital is 3.10D-05
Range of M.O.s used for correlation: 2 14
NBasis= 14 NAE= 5 NBE= 4 NFC= 1 NFV= 0
NROrb= 13 NOA= 4 NOB= 3 NVA= 9 NVB= 10
Singles contribution to E2= -0.2619986399D-02
Leave Link 801 at Mon Apr 1 14:48:28 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= 33387806
LASXX= 405 LTotXX= 405 LenRXX= 405
LTotAB= 598 MaxLAS= 6240 LenRXY= 6240
NonZer= 7332 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 727541
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= 3 LenV= 33387806
LASXX= 326 LTotXX= 326 LenRXX= 4680
LTotAB= 232 MaxLAS= 4680 LenRXY= 232
NonZer= 5499 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 725808
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 1
JobTyp=2 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.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.4247195279D-02 E2= -0.2433253292D-01
alpha-beta T2 = 0.1834802549D-01 E2= -0.1055954125D+00
beta-beta T2 = 0.2032552052D-02 E2= -0.1154501786D-01
ANorm= 0.1012504905D+01
E2 = -0.1440929497D+00 EUMP2 = -0.99515954889864D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.99371861940D+02 E(PMP2)= -0.99515954890D+02
Leave Link 804 at Mon Apr 1 14:48:29 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=828711.
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= 105 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= 34
NAB= 12 NAA= 6 NBB= 3.
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
MP4(R+Q)= 0.10436362D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 4.8302664D-03 conv= 1.00D-05.
RLE energy= -0.1432452175
E3= -0.95727190D-02 EROMP3= -0.99525527609D+02
E4(SDQ)= -0.91239944D-03 ROMP4(SDQ)= -0.99526440008D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.14323987 E(Corr)= -99.515101808
NORM(A)= 0.10123559D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 6.9326191D-02 conv= 1.00D-05.
RLE energy= -0.1438538589
DE(Corr)= -0.15269463 E(CORR)= -99.524556566 Delta=-9.45D-03
NORM(A)= 0.10124541D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 6.6102669D-02 conv= 1.00D-05.
RLE energy= -0.1504851482
DE(Corr)= -0.15279305 E(CORR)= -99.524654995 Delta=-9.84D-05
NORM(A)= 0.10136794D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.7330470D-02 conv= 1.00D-05.
RLE energy= -0.1543351045
DE(Corr)= -0.15396566 E(CORR)= -99.525827601 Delta=-1.17D-03
NORM(A)= 0.10145248D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.9693102D-03 conv= 1.00D-05.
RLE energy= -0.1543510678
DE(Corr)= -0.15469273 E(CORR)= -99.526554666 Delta=-7.27D-04
NORM(A)= 0.10145383D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.5834333D-03 conv= 1.00D-05.
RLE energy= -0.1547793891
DE(Corr)= -0.15470108 E(CORR)= -99.526563023 Delta=-8.36D-06
NORM(A)= 0.10146361D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.4370846D-05 conv= 1.00D-05.
RLE energy= -0.1547787778
DE(Corr)= -0.15477910 E(CORR)= -99.526641040 Delta=-7.80D-05
NORM(A)= 0.10146358D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 5.6442299D-06 conv= 1.00D-05.
RLE energy= -0.1547788777
DE(Corr)= -0.15477882 E(CORR)= -99.526640760 Delta= 2.80D-07
NORM(A)= 0.10146358D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 8.9588109D-07 conv= 1.00D-05.
RLE energy= -0.1547788786
DE(Corr)= -0.15477888 E(CORR)= -99.526640820 Delta=-6.05D-08
NORM(A)= 0.10146358D+01
CI/CC converged in 9 iterations to DelEn=-6.05D-08 Conv= 1.00D-07 ErrA1= 8.96D-07 Conv= 1.00D-05
Largest amplitude= 4.76D-02
Time for triples= 1.21 seconds.
T4(CCSD)= -0.94155097D-03
T5(CCSD)= 0.41431909D-04
CCSD(T)= -0.99527540939D+02
Discarding MO integrals.
Leave Link 913 at Mon Apr 1 14:48:52 2019, MaxMem= 33554432 cpu: 3.4
(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) (?A)
Virtual (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G) (EG)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -26.39941 -1.65457 -0.81850 -0.71507 -0.71507
Alpha virt. eigenvalues -- 1.31859 1.38675 1.38675 1.71998 3.83104
Alpha virt. eigenvalues -- 3.85587 3.85587 3.93026 3.93026
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O O O O
Eigenvalues -- -26.39941 -1.65457 -0.81850 -0.71507 -0.71507
1 1 F 1S 0.99719 -0.23457 0.00000 0.00000 0.00000
2 2S 0.01386 0.51441 0.00000 0.00000 0.00000
3 3S -0.00250 0.56881 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.68740 0.00000
5 4PY 0.00000 0.00000 0.68740 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.71167
7 5PX 0.00000 0.00000 0.00000 0.46362 0.00000
8 5PY 0.00000 0.00000 0.46362 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.43545
10 6D 0 -0.00031 -0.00122 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
6 7 8 9 10
V V V (A1G)--V (EG)--V
Eigenvalues -- 1.31859 1.38675 1.38675 1.71998 3.83104
1 1 F 1S 0.00000 0.00000 0.00000 -0.08471 0.00036
2 2S 0.00000 0.00000 0.00000 1.56341 -0.00548
3 3S 0.00000 0.00000 0.00000 -1.52688 0.00666
4 4PX 0.00000 0.00000 -0.91872 0.00000 0.00000
5 4PY 0.00000 -0.91872 0.00000 0.00000 0.00000
6 4PZ -0.90004 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 1.04957 0.00000 0.00000
8 5PY 0.00000 1.04957 0.00000 0.00000 0.00000
9 5PZ 1.06157 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00391 0.99999
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
11 12 13 14
(T2G)--V (T2G)--V (T2G)--V (EG)--V
Eigenvalues -- 3.85587 3.85587 3.93026 3.93026
1 1 F 1S 0.00000 0.00000 0.00000 0.00000
2 2S 0.00000 0.00000 0.00000 0.00000
3 3S 0.00000 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00000
11 6D+1 1.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 1.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 1.00000
14 6D-2 0.00000 0.00000 1.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 F 1S 1.04941
2 2S -0.10684 0.26481
3 3S -0.13592 0.29257 0.32355
4 4PX 0.00000 0.00000 0.00000 0.47251
5 4PY 0.00000 0.00000 0.00000 0.00000 0.47251
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31869 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31869
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.00002 -0.00063 -0.00069 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
6 7 8 9 10
6 4PZ 0.50647
7 5PX 0.00000 0.21495
8 5PY 0.00000 0.00000 0.21495
9 5PZ 0.30989 0.00000 0.00000 0.18961
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
11 12 13 14
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
Beta Density Matrix:
1 2 3 4 5
1 1 F 1S 1.04941
2 2S -0.10684 0.26481
3 3S -0.13592 0.29257 0.32355
4 4PX 0.00000 0.00000 0.00000 0.47251
5 4PY 0.00000 0.00000 0.00000 0.00000 0.47251
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31869 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31869
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 -0.00002 -0.00063 -0.00069 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
6 7 8 9 10
6 4PZ 0.00000
7 5PX 0.00000 0.21495
8 5PY 0.00000 0.00000 0.21495
9 5PZ 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
11 12 13 14
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
Full Mulliken population analysis:
1 2 3 4 5
1 1 F 1S 2.09881
2 2S -0.04944 0.52961
3 3S -0.05030 0.46197 0.64710
4 4PX 0.00000 0.00000 0.00000 0.94503
5 4PY 0.00000 0.00000 0.00000 0.00000 0.94503
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31254 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.31254
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
6 7 8 9 10
6 4PZ 0.50647
7 5PX 0.00000 0.42989
8 5PY 0.00000 0.00000 0.42989
9 5PZ 0.15196 0.00000 0.00000 0.18961
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
11 12 13 14
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
Gross orbital populations:
Total Alpha Beta Spin
1 1 F 1S 1.99907 0.99954 0.99954 0.00000
2 2S 0.94215 0.47107 0.47107 0.00000
3 3S 1.05878 0.52939 0.52939 0.00000
4 4PX 1.25757 0.62878 0.62878 0.00000
5 4PY 1.25757 0.62878 0.62878 0.00000
6 4PZ 0.65843 0.65843 0.00000 0.65843
7 5PX 0.74243 0.37122 0.37122 0.00000
8 5PY 0.74243 0.37122 0.37122 0.00000
9 5PZ 0.34157 0.34157 0.00000 0.34157
10 6D 0 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1
1 F 9.000000
Atomic-Atomic Spin Densities.
1
1 F 1.000000
Mulliken charges and spin densities:
1 2
1 F 0.000000 1.000000
Sum of Mulliken charges = 0.00000 1.00000
Mulliken charges and spin densities with hydrogens summed into heavy atoms:
1 2
1 F 0.000000 1.000000
Electronic spatial extent (au): <R**2>= 9.9430
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= -4.7433 YY= -4.7433 ZZ= -3.8871
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= -0.2854 YY= -0.2854 ZZ= 0.5708
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= -2.5452 YYYY= -2.5452 ZZZZ= -1.8270 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -0.8484 XXZZ= -0.7287 YYZZ= -0.7287
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-2.386479254448D+02 KE= 9.937398124718D+01
Symmetry AG KE= 8.270514271257D+01
Symmetry B1G KE= 0.000000000000D+00
Symmetry B2G KE= 1.024234899483D-37
Symmetry B3G KE= 1.024234899483D-37
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 3.460250014456D+00
Symmetry B2U KE= 6.604294260079D+00
Symmetry B3U KE= 6.604294260079D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -26.399410 37.263577
2 (A1G)--O -1.654569 4.088995
3 O -0.818504 3.302147
4 O -0.715066 3.302147
5 O -0.715066 3.460250
6 V 1.318595 4.242589
7 V 1.386748 4.400692
8 V 1.386748 4.400692
9 (A1G)--V 1.719981 5.189987
10 (EG)--V 3.831038 5.739970
11 (T2G)--V 3.855866 5.740000
12 (T2G)--V 3.855866 5.740000
13 (T2G)--V 3.930262 5.740000
14 (EG)--V 3.930262 5.740000
Total kinetic energy from orbitals= 1.028342312616D+02
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 F(19) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom -2.984518 -2.984518 5.969035
--------------------------------------------------------
XY XZ YZ
--------------------------------------------------------
1 Atom 0.000000 0.000000 0.000000
--------------------------------------------------------
---------------------------------------------------------------------------------
Anisotropic Spin Dipole Couplings in Principal Axis System
---------------------------------------------------------------------------------
Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes
Baa -2.9845 -1498.901 -534.845 -499.980 1.0000 0.0000 0.0000
1 F(19) Bbb -2.9845 -1498.901 -534.845 -499.980 0.0000 1.0000 0.0000
Bcc 5.9690 2997.802 1069.690 999.959 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Apr 1 14:48:52 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\F1(2)\LOOS\01-Apr-2019\0
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,2\F\\Version=ES64L-G09R
evD.01\HF=-99.3718619\MP2=-99.5159549\MP3=-99.5255276\PUHF=-99.3718619
\PMP2-0=-99.5159549\MP4SDQ=-99.52644\CCSD=-99.5266408\CCSD(T)=-99.5275
409\RMSD=7.912e-10\PG=OH [O(F1)]\\@
TRUTH, IN SCIENCE, CAN BE DEFINED AS THE WORKING HYPOTHESIS
BEST FITTED TO OPEN THE WAY TO THE NEXT BETTER ONE.
-- KONRAD LORENZ
Job cpu time: 0 days 0 hours 0 minutes 4.8 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Apr 1 14:48:52 2019.

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@ -0,0 +1,591 @@
Entering Gaussian System, Link 0=g09
Input=H.inp
Output=H.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42443/Gau-63368.inp" -scrdir="/mnt/beegfs/tmpdir/42443/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 63369.
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
1-Apr-2019
******************************************
%mem=100GB
%nproc=24
Will use up to 24 processors via shared memory.
-------------------------------------
#p ROCCSD(T) cc-pV5Z pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=3,11=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 Apr 1 14:05:33 2019, MaxMem= 13421772800 cpu: 1.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
H
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= 1
AtmWgt= 1.0078250
NucSpn= 1
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 2.7928460
AtZNuc= 1.0000000
Leave Link 101 at Mon Apr 1 14:05:33 2019, MaxMem= 13421772800 cpu: 1.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry H(2)
Framework group OH[O(H)]
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 1 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Mon Apr 1 14:05:33 2019, MaxMem= 13421772800 cpu: 0.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pV5Z (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
AO basis set (Overlap normalization):
Atom H1 Shell 1 S 4 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.4020000000D+03 0.5088104278D-02
0.6024000000D+02 0.3948295972D-01
0.1373000000D+02 0.2042718854D+00
0.3905000000D+01 0.8184370745D+00
Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.1283000000D+01 0.1000000000D+01
Atom H1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.4655000000D+00 0.1000000000D+01
Atom H1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.1811000000D+00 0.1000000000D+01
Atom H1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.7279000000D-01 0.1000000000D+01
Atom H1 Shell 6 P 1 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
0.4516000000D+01 0.1000000000D+01
Atom H1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
0.1712000000D+01 0.1000000000D+01
Atom H1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
0.6490000000D+00 0.1000000000D+01
Atom H1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
0.2460000000D+00 0.1000000000D+01
Atom H1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
0.2950000000D+01 0.1000000000D+01
Atom H1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
0.1206000000D+01 0.1000000000D+01
Atom H1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000
0.4930000000D+00 0.1000000000D+01
Atom H1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000
0.2506000000D+01 0.1000000000D+01
Atom H1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000
0.8750000000D+00 0.1000000000D+01
Atom H1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000
0.2358000000D+01 0.1000000000D+01
There are 20 symmetry adapted cartesian basis functions of AG symmetry.
There are 6 symmetry adapted cartesian basis functions of B1G symmetry.
There are 6 symmetry adapted cartesian basis functions of B2G symmetry.
There are 6 symmetry adapted cartesian basis functions of B3G symmetry.
There are 2 symmetry adapted cartesian basis functions of AU symmetry.
There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
There are 10 symmetry adapted cartesian basis functions of B2U symmetry.
There are 10 symmetry adapted cartesian basis functions of B3U symmetry.
There are 14 symmetry adapted basis functions of AG symmetry.
There are 5 symmetry adapted basis functions of B1G symmetry.
There are 5 symmetry adapted basis functions of B2G symmetry.
There are 5 symmetry adapted basis functions of B3G symmetry.
There are 2 symmetry adapted basis functions of AU symmetry.
There are 8 symmetry adapted basis functions of B1U symmetry.
There are 8 symmetry adapted basis functions of B2U symmetry.
There are 8 symmetry adapted basis functions of B3U symmetry.
55 basis functions, 73 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 0 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 Mon Apr 1 14:05:33 2019, MaxMem= 13421772800 cpu: 1.6
(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= 55 RedAO= T EigKep= 4.25D-02 NBF= 14 5 5 5 2 8 8 8
NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8
Leave Link 302 at Mon Apr 1 14:05:34 2019, MaxMem= 13421772800 cpu: 5.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Apr 1 14:05:34 2019, MaxMem= 13421772800 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 7.28D-02 ExpMax= 4.02D+02 ExpMxC= 6.02D+01 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=-0.462711119980148
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G)
Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (EG) (T2G) (T2G)
(T2G) (EG) (T1U) (T1U) (T1U) (A1G) (?A) (A2U)
(?A) (?A) (?A) (?A) (?A) (EG) (EG) (T2G) (T2G)
(T2G) (T1U) (T1U) (T1U) (?A) (?A) (A2U) (?A) (?A)
(?A) (?A) (A1G) (A1G) (EG) (EG) (T2G) (T2G) (T2G)
(T1G) (T1G) (T1G) (EG) (EG) (T2G) (T2G) (T2G)
(T1U) (T1U) (T1U)
The electronic state of the initial guess is 2-A1G.
Leave Link 401 at Mon Apr 1 14:05:34 2019, MaxMem= 13421772800 cpu: 7.6
(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=5747604.
IVT= 36155 IEndB= 36155 NGot= 13421772800 MDV= 13421422049
LenX= 13421422049 LenY= 13421416708
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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E=-0.495229241301332
DIIS: error= 1.96D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.495229241301332 IErMin= 1 ErrMin= 1.96D-02
ErrMax= 1.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-03 BMatP= 2.45D-03
IDIUse=3 WtCom= 8.04D-01 WtEn= 1.96D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.342 Goal= None Shift= 0.000
GapD= 0.342 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=2.41D-03 MaxDP=1.02D-01 OVMax= 1.14D-01
Cycle 2 Pass 1 IDiag 1:
E=-0.496592521744181 Delta-E= -0.001363280443 Rises=F Damp=T
DIIS: error= 6.69D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.496592521744181 IErMin= 2 ErrMin= 6.69D-03
ErrMax= 6.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-04 BMatP= 2.45D-03
IDIUse=3 WtCom= 9.33D-01 WtEn= 6.69D-02
Coeff-Com: -0.330D-01 0.103D+01
Coeff-En: 0.232D+00 0.768D+00
Coeff: -0.153D-01 0.102D+01
Gap= 0.319 Goal= None Shift= 0.000
RMSDP=1.12D-03 MaxDP=6.66D-02 DE=-1.36D-03 OVMax= 6.91D-02
Cycle 3 Pass 1 IDiag 1:
E=-0.498766841237650 Delta-E= -0.002174319493 Rises=F Damp=F
DIIS: error= 7.18D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.498766841237650 IErMin= 2 ErrMin= 6.69D-03
ErrMax= 7.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-04 BMatP= 3.21D-04
IDIUse=3 WtCom= 1.06D-01 WtEn= 8.94D-01
Coeff-Com: -0.428D+00 0.590D+00 0.838D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.452D-01 0.623D-01 0.983D+00
Gap= 0.328 Goal= None Shift= 0.000
RMSDP=1.85D-03 MaxDP=9.35D-02 DE=-2.17D-03 OVMax= 6.40D-02
Cycle 4 Pass 1 IDiag 1:
E=-0.499919076427818 Delta-E= -0.001152235190 Rises=F Damp=F
DIIS: error= 2.55D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.499919076427818 IErMin= 4 ErrMin= 2.55D-03
ErrMax= 2.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-05 BMatP= 3.21D-04
IDIUse=3 WtCom= 9.75D-01 WtEn= 2.55D-02
Coeff-Com: -0.203D+00 0.861D-01 0.500D+00 0.617D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.198D+00 0.839D-01 0.487D+00 0.627D+00
Gap= 0.318 Goal= None Shift= 0.000
RMSDP=6.19D-04 MaxDP=3.63D-02 DE=-1.15D-03 OVMax= 1.48D-02
Cycle 5 Pass 1 IDiag 1:
E=-0.499989416733970 Delta-E= -0.000070340306 Rises=F Damp=F
DIIS: error= 4.68D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.499989416733970 IErMin= 5 ErrMin= 4.68D-04
ErrMax= 4.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-06 BMatP= 5.06D-05
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.68D-03
Coeff-Com: 0.506D-02 0.790D-02-0.907D-01-0.488D-01 0.113D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.503D-02 0.786D-02-0.903D-01-0.486D-01 0.113D+01
Gap= 0.318 Goal= None Shift= 0.000
RMSDP=8.43D-05 MaxDP=4.03D-03 DE=-7.03D-05 OVMax= 3.25D-03
Cycle 6 Pass 1 IDiag 1:
E=-0.499994516125717 Delta-E= -0.000005099392 Rises=F Damp=F
DIIS: error= 3.17D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin=-0.499994516125717 IErMin= 6 ErrMin= 3.17D-05
ErrMax= 3.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-09 BMatP= 2.19D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.384D-02 0.409D-02 0.137D-01-0.372D-03-0.168D+00 0.115D+01
Coeff: -0.384D-02 0.409D-02 0.137D-01-0.372D-03-0.168D+00 0.115D+01
Gap= 0.318 Goal= None Shift= 0.000
RMSDP=9.60D-07 MaxDP=5.50D-05 DE=-5.10D-06 OVMax= 2.96D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.499994520029662 Delta-E= -0.000000003904 Rises=F Damp=F
DIIS: error= 2.66D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin=-0.499994520029662 IErMin= 7 ErrMin= 2.66D-05
ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-09 BMatP= 8.61D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.165D-03 0.277D-03-0.806D-03 0.268D-02-0.263D-01-0.713D+00
Coeff-Com: 0.174D+01
Coeff: -0.165D-03 0.277D-03-0.806D-03 0.268D-02-0.263D-01-0.713D+00
Coeff: 0.174D+01
Gap= 0.318 Goal= None Shift= 0.000
RMSDP=4.56D-06 MaxDP=2.16D-04 DE=-3.90D-09 OVMax= 1.79D-04
Cycle 8 Pass 1 IDiag 1:
E=-0.499994535119201 Delta-E= -0.000000015090 Rises=F Damp=F
DIIS: error= 1.37D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin=-0.499994535119201 IErMin= 8 ErrMin= 1.37D-06
ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 6.48D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.241D-05-0.425D-05-0.601D-06-0.621D-04 0.432D-03-0.129D-02
Coeff-Com: -0.655D-01 0.107D+01
Coeff: 0.241D-05-0.425D-05-0.601D-06-0.621D-04 0.432D-03-0.129D-02
Coeff: -0.655D-01 0.107D+01
Gap= 0.318 Goal= None Shift= 0.000
RMSDP=2.34D-07 MaxDP=1.05D-05 DE=-1.51D-08 OVMax= 9.80D-06
Cycle 9 Pass 1 IDiag 1:
E=-0.499994535158887 Delta-E= -0.000000000040 Rises=F Damp=F
DIIS: error= 2.56D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin=-0.499994535158887 IErMin= 9 ErrMin= 2.56D-08
ErrMax= 2.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-15 BMatP= 1.72D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.700D-09 0.445D-10 0.104D-07-0.834D-08-0.423D-06 0.344D-04
Coeff-Com: 0.721D-03 0.394D-02 0.995D+00
Coeff: -0.700D-09 0.445D-10 0.104D-07-0.834D-08-0.423D-06 0.344D-04
Coeff: 0.721D-03 0.394D-02 0.995D+00
Gap= 0.318 Goal= None Shift= 0.000
RMSDP=4.51D-09 MaxDP=2.10D-07 DE=-3.97D-11 OVMax= 1.81D-07
SCF Done: E(ROHF) = -0.499994535159 A.U. after 9 cycles
NFock= 9 Conv=0.45D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 4.999963207042D-01 PE=-9.999908558631D-01 EE= 0.000000000000D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Mon Apr 1 14:05:36 2019, MaxMem= 13421772800 cpu: 47.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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
Range of M.O.s used for correlation: 1 55
NBasis= 55 NAE= 1 NBE= 0 NFC= 0 NFV= 0
NROrb= 55 NOA= 1 NOB= 0 NVA= 54 NVB= 55
*** There is no correlation energy for this system ***
Singles contribution to E2= -0.3718457139D-21
Leave Link 801 at Mon Apr 1 14:05:37 2019, MaxMem= 13421772800 cpu: 24.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 1 LenV= 13421447400
LASXX= 10447 LTotXX= 10447 LenRXX= 10447
LTotAB= 11423 MaxLAS= 136675 LenRXY= 136675
NonZer= 150535 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 868018
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 1.
(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 = 0.0000000000D+00 E2= 0.0000000000D+00
alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1000000000D+01
E2 = -0.3718457139D-21 EUMP2 = -0.49999453515889D+00
Leave Link 804 at Mon Apr 1 14:05:38 2019, MaxMem= 13421772800 cpu: 7.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
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=5706150.
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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
Illegal file or unit passed to FileIO.
FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 139604965177248
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
defal = F LstWrd = 6356992 FType=2 FMxFil=10000
Number 0 0 0 5 7 15
Base 4428740 4390912 5308416 4128768 4915200 4129208
End 4456448 4420639 6356992 4129208 4915461 4139215
End1 4456448 4420639 6356992 4129208 4915461 4139215
Wr Pntr 4428740 4390912 5308416 4128768 4915200 4139215
Rd Pntr 4429207 4390912 5308416 4129208 4915461 4139215
Length 27708 29727 1048576 440 261 10007
Number 16 25 30 110 201 203
Base 4915461 3997696 4194304 4063232 4128768 4915200
End 4926623 3997750 4194358 4063286 4139215 5051875
End1 4926623 4063232 4259840 4128768 4194304 5111808
Wr Pntr 4915461 3997696 4194358 4063232 4128768 4915200
Rd Pntr 4926623 3997750 4194358 4063232 4128768 4915200
Length 11162 54 54 54 10447 136675
Number 501 502 503 507 508 514
Base 458752 720896 983040 1048576 2621440 2818048
End 459752 725083 983044 1048598 2621470 2819588
End1 524288 786432 1048576 1114112 2686976 2883584
Wr Pntr 458752 720896 983040 1048576 2621440 2818048
Rd Pntr 458752 720896 983040 1048576 2621470 2818048
Length 1000 4187 4 22 30 1540
Number 515 516 517 518 520 521
Base 2752512 2686976 3014656 2949120 2424832 1638400
End 2758672 2691596 3014711 2953740 2424842 1638435
End1 2818048 2752512 3080192 3014656 2490368 1703936
Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400
Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400
Length 6160 4620 55 4620 10 35
Number 522 523 524 526 528 530
Base 3145728 3080192 3342336 3407872 3473408 3538944
End 3145838 3080302 3345361 3410897 3474948 3540484
End1 3211264 3145728 3407872 3473408 3538944 3604480
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
Rd Pntr 3145838 3080192 3342336 3407872 3473408 3538944
Length 110 110 3025 3025 1540 1540
Number 532 534 536 538 540 545
Base 3735552 3211264 3801088 3866624 3932160 4456448
End 3737092 3212804 3802628 3868164 3935185 4456476
End1 3801088 3276800 3866624 3932160 3997696 4521984
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
Rd Pntr 3735552 3211264 3802628 3868164 3932160 4456448
Length 1540 1540 1540 1540 3025 28
Number 547 548 549 551 552 559
Base 4587520 4653056 4718592 1376256 1245184 1900544
End 4587630 4659106 4721617 1376294 1245203 1900546
End1 4653056 4718592 4784128 1441792 1310720 1966080
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
Rd Pntr 4587630 4653056 4718592 1376256 1245184 1900544
Length 110 6050 3025 38 19 2
Number 561 562 563 564 565 569
Base 1441792 1179648 3604480 3670016 2162688 4325376
End 1441793 1185754 3604535 3670071 2163408 4325378
End1 1507328 1245184 3670016 3735552 2228224 4390912
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4325376
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4325376
Length 1 6106 55 55 720 2
Number 571 577 579 580 581 582
Base 4427200 2097152 1310720 1769472 1835008 2031616
End 4428740 2097204 1310728 1770472 1836080 2031781
End1 4428740 2162688 1376256 1835008 1900544 2097152
Wr Pntr 4427200 2097152 1310720 1769472 1835008 2031616
Rd Pntr 4427200 2097152 1310720 1769472 1835008 2031616
Length 1540 52 8 1000 1072 165
Number 583 584 598 600 603 605
Base 1966080 2228224 786432 5242880 2490368 2555904
End 1966082 2228230 786434 5243950 2490369 2555905
End1 2031616 2293760 851968 5308416 2555904 2621440
Wr Pntr 1966080 2228224 786432 5242880 2490368 2555904
Rd Pntr 1966080 2228224 786432 5242880 2490368 2555904
Length 2 6 2 1070 1 1
Number 606 607 619 634 670 674
Base 3276800 4521984 2293760 4420639 1703936 1114112
End 3276910 4522094 2293957 4427200 1704229 1114153
End1 3342336 4587520 2359296 4427200 1769472 1179648
Wr Pntr 3276800 4521984 2293760 4420639 1703936 1114112
Rd Pntr 3276800 4521984 2293760 4427200 1703936 1114112
Length 110 110 197 6561 293 41
Number 685 694 695 698 752 760
Base 2883584 4784128 2359296 1572864 4849664 4259840
End 2886609 4784238 2359355 1572870 4849677 4265890
End1 2949120 4849664 2424832 1638400 4915200 4325376
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
Rd Pntr 2883584 4784128 2359296 1572864 4849677 4259840
Length 3025 110 59 6 13 6050
Number 761 989 991 992 993 994
Base 1507328 524288 655360 589824 393216 65536
End 1507329 544288 661922 589833 393416 65566
End1 1572864 589824 720896 655360 458752 131072
Wr Pntr 1507328 524288 655360 589824 393216 65536
Rd Pntr 1507328 524288 655360 589824 393216 65536
Length 1 20000 6562 9 200 30
Number 995 996 997 998 999 1001
Base 327680 196608 262144 131072 851968 5111808
End 327700 196808 262236 131272 954472 5111879
End1 393216 262144 327680 196608 983040 5177344
Wr Pntr 327680 196608 262144 131272 851968 5111808
Rd Pntr 327680 196608 262144 131272 851968 5111808
Length 20 200 92 200 102504 71
Number 2999
Base 5177344
End 5177398
End1 5242880
Wr Pntr 5177398
Rd Pntr 5177398
Length 54
dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536
defal = F LstWrd = 131072 FType=2 FMxFil=10000
Number 0 508 522 536 538 634
Base 75517 65536 65766 72437 73977 65876
End 131072 65566 65876 73977 75517 72437
End1 131072 65566 65876 73977 75517 72437
Wr Pntr 75517 65536 65766 72437 73977 65876
Rd Pntr 75517 65536 65766 72437 73977 65876
Length 55555 30 110 1540 1540 6561
Number 998
Base 65566
End 65766
End1 65766
Wr Pntr 65566
Rd Pntr 65566
Length 200
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536
defal = T LstWrd = 131072 FType=2 FMxFil=10000
Number 0
Base 65536
End 131072
End1 131072
Wr Pntr 65536
Rd Pntr 65536
Length 65536
Error termination in NtrErr:
NtrErr Called from FileIO.

611
G09/Large_core/Atoms/v5z/Li.out Normal file
View File

@ -0,0 +1,611 @@
Entering Gaussian System, Link 0=g09
Input=Li.inp
Output=Li.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42443/Gau-63623.inp" -scrdir="/mnt/beegfs/tmpdir/42443/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 63624.
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
1-Apr-2019
******************************************
%mem=100GB
%nproc=24
Will use up to 24 processors via shared memory.
-------------------------------------
#p ROCCSD(T) cc-pV5Z pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=3,11=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 Apr 1 14:05:39 2019, MaxMem= 13421772800 cpu: 1.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
Li
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= 7
AtmWgt= 7.0160045
NucSpn= 3
AtZEff= 0.0000000
NQMom= -4.0100000
NMagM= 3.2564240
AtZNuc= 3.0000000
Leave Link 101 at Mon Apr 1 14:05:39 2019, MaxMem= 13421772800 cpu: 1.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 3 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry Li(2)
Framework group OH[O(Li)]
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 3 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Mon Apr 1 14:05:39 2019, MaxMem= 13421772800 cpu: 0.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pV5Z (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 6 primitive shells out of 41 were deleted.
AO basis set (Overlap normalization):
Atom Li1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.2949300000D+05 0.3331501659D-04
0.4417101000D+04 0.2860859911D-03
0.1005223000D+04 0.1504522036D-02
0.2847009000D+03 0.6266863899D-02
0.9286543000D+02 0.2244826165D-01
0.3351179000D+02 0.6849436360D-01
0.1304180000D+02 0.1778580324D+00
0.5357536000D+01 0.3535854390D+00
0.2279338000D+01 0.4855577089D+00
Atom Li1 Shell 2 S 5 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.3351179000D+02 -0.1600446209D-02
0.1304180000D+02 -0.8977274429D-02
0.5357536000D+01 -0.5458720329D-01
0.2279338000D+01 -0.1981251639D+00
0.9939900000D+00 -0.7780066696D+00
Atom Li1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.4334710000D+00 0.1000000000D+01
Atom Li1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.9556600000D-01 0.1000000000D+01
Atom Li1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.4465700000D-01 0.1000000000D+01
Atom Li1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
0.2063300000D-01 0.1000000000D+01
Atom Li1 Shell 7 P 3 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
0.1125000000D+02 0.2951723168D-01
0.2500000000D+01 0.2231340730D+00
0.6500000000D+00 0.8446157863D+00
Atom Li1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
0.2500000000D+00 0.1000000000D+01
Atom Li1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
0.1000000000D+00 0.1000000000D+01
Atom Li1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
0.3900000000D-01 0.1000000000D+01
Atom Li1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
0.1700000000D-01 0.1000000000D+01
Atom Li1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
0.5500000000D+00 0.1000000000D+01
Atom Li1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
0.2900000000D+00 0.1000000000D+01
Atom Li1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
0.1400000000D+00 0.1000000000D+01
Atom Li1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000
0.6100000000D-01 0.1000000000D+01
Atom Li1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000
0.3500000000D+00 0.1000000000D+01
Atom Li1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000
0.2200000000D+00 0.1000000000D+01
Atom Li1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000
0.1100000000D+00 0.1000000000D+01
Atom Li1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000
0.3200000000D+00 0.1000000000D+01
Atom Li1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000
0.1600000000D+00 0.1000000000D+01
Atom Li1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 0.000000000000
0.3200000000D+00 0.1000000000D+01
There are 30 symmetry adapted cartesian basis functions of AG symmetry.
There are 10 symmetry adapted cartesian basis functions of B1G symmetry.
There are 10 symmetry adapted cartesian basis functions of B2G symmetry.
There are 10 symmetry adapted cartesian basis functions of B3G symmetry.
There are 6 symmetry adapted cartesian basis functions of AU symmetry.
There are 20 symmetry adapted cartesian basis functions of B1U symmetry.
There are 20 symmetry adapted cartesian basis functions of B2U symmetry.
There are 20 symmetry adapted cartesian basis functions of B3U symmetry.
There are 20 symmetry adapted basis functions of AG symmetry.
There are 8 symmetry adapted basis functions of B1G symmetry.
There are 8 symmetry adapted basis functions of B2G symmetry.
There are 8 symmetry adapted basis functions of B3G symmetry.
There are 5 symmetry adapted basis functions of AU symmetry.
There are 14 symmetry adapted basis functions of B1U symmetry.
There are 14 symmetry adapted basis functions of B2U symmetry.
There are 14 symmetry adapted basis functions of B3U symmetry.
91 basis functions, 144 primitive gaussians, 126 cartesian basis functions
2 alpha electrons 1 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 Mon Apr 1 14:05:39 2019, MaxMem= 13421772800 cpu: 1.5
(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= 91 RedAO= T EigKep= 2.98D-02 NBF= 20 8 8 8 5 14 14 14
NBsUse= 91 1.00D-06 EigRej= -1.00D+00 NBFU= 20 8 8 8 5 14 14 14
Leave Link 302 at Mon Apr 1 14:05:39 2019, MaxMem= 13421772800 cpu: 6.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Apr 1 14:05:39 2019, MaxMem= 13421772800 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.70D-02 ExpMax= 2.95D+04 ExpMxC= 9.29D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -7.38868504068895
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G)
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
(T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G)
(T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G)
(T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T1G)
(T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G)
(T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T2G)
(T2G) (T2G) (EG) (EG) (A1G) (EU) (EU) (T2U) (T2U)
(T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1G)
(T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G)
(T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (A2U) (T1U)
(T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G)
The electronic state of the initial guess is 2-A1G.
Leave Link 401 at Mon Apr 1 14:05:40 2019, MaxMem= 13421772800 cpu: 20.1
(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=25332183.
IVT= 71087 IEndB= 71087 NGot= 13421772800 MDV= 13419461675
LenX= 13419461675 LenY= 13419445358
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= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -7.42861650993027
DIIS: error= 2.86D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -7.42861650993027 IErMin= 1 ErrMin= 2.86D-02
ErrMax= 2.86D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-03 BMatP= 6.11D-03
IDIUse=3 WtCom= 7.14D-01 WtEn= 2.86D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.103 Goal= None Shift= 0.000
GapD= 0.103 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=5.62D-04 MaxDP=1.98D-02 OVMax= 2.13D-02
Cycle 2 Pass 1 IDiag 1:
E= -7.43053723955903 Delta-E= -0.001920729629 Rises=F Damp=T
DIIS: error= 1.57D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -7.43053723955903 IErMin= 2 ErrMin= 1.57D-02
ErrMax= 1.57D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-03 BMatP= 6.11D-03
IDIUse=3 WtCom= 8.43D-01 WtEn= 1.57D-01
Coeff-Com: -0.116D+01 0.216D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.982D+00 0.198D+01
Gap= 0.077 Goal= None Shift= 0.000
RMSDP=5.90D-04 MaxDP=5.42D-02 DE=-1.92D-03 OVMax= 1.77D-02
Cycle 3 Pass 1 IDiag 1:
E= -7.43268603270307 Delta-E= -0.002148793144 Rises=F Damp=F
DIIS: error= 9.01D-04 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -7.43268603270307 IErMin= 3 ErrMin= 9.01D-04
ErrMax= 9.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-06 BMatP= 1.79D-03
IDIUse=3 WtCom= 9.91D-01 WtEn= 9.01D-03
Coeff-Com: -0.198D+00 0.339D+00 0.859D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.196D+00 0.336D+00 0.861D+00
Gap= 0.078 Goal= None Shift= 0.000
RMSDP=4.55D-04 MaxDP=4.61D-02 DE=-2.15D-03 OVMax= 1.46D-02
Cycle 4 Pass 1 IDiag 1:
E= -7.43272145809341 Delta-E= -0.000035425390 Rises=F Damp=F
DIIS: error= 1.42D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -7.43272145809341 IErMin= 4 ErrMin= 1.42D-04
ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.02D-07 BMatP= 7.67D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03
Coeff-Com: -0.368D-02 0.594D-02-0.658D-01 0.106D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.368D-02 0.593D-02-0.657D-01 0.106D+01
Gap= 0.078 Goal= None Shift= 0.000
RMSDP=6.87D-05 MaxDP=7.07D-03 DE=-3.54D-05 OVMax= 1.38D-03
Cycle 5 Pass 1 IDiag 1:
E= -7.43272228024955 Delta-E= -0.000000822156 Rises=F Damp=F
DIIS: error= 1.92D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -7.43272228024955 IErMin= 5 ErrMin= 1.92D-05
ErrMax= 1.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-09 BMatP= 3.02D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.270D-02 0.563D-02-0.161D-01-0.389D-01 0.105D+01
Coeff: -0.270D-02 0.563D-02-0.161D-01-0.389D-01 0.105D+01
Gap= 0.078 Goal= None Shift= 0.000
RMSDP=6.64D-06 MaxDP=4.28D-04 DE=-8.22D-07 OVMax= 3.76D-04
Cycle 6 Pass 1 IDiag 1:
E= -7.43272230661999 Delta-E= -0.000000026370 Rises=F Damp=F
DIIS: error= 2.92D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -7.43272230661999 IErMin= 6 ErrMin= 2.92D-06
ErrMax= 2.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-11 BMatP= 5.14D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.277D-03 0.472D-03 0.165D-02-0.698D-02-0.148D+00 0.115D+01
Coeff: -0.277D-03 0.472D-03 0.165D-02-0.698D-02-0.148D+00 0.115D+01
Gap= 0.078 Goal= None Shift= 0.000
RMSDP=7.94D-07 MaxDP=5.22D-05 DE=-2.64D-08 OVMax= 4.51D-05
Cycle 7 Pass 1 IDiag 1:
E= -7.43272230704703 Delta-E= -0.000000000427 Rises=F Damp=F
DIIS: error= 1.58D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -7.43272230704703 IErMin= 7 ErrMin= 1.58D-07
ErrMax= 1.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-13 BMatP= 9.80D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.164D-04 0.329D-04-0.187D-03 0.964D-05 0.463D-02-0.563D-01
Coeff-Com: 0.105D+01
Coeff: -0.164D-04 0.329D-04-0.187D-03 0.964D-05 0.463D-02-0.563D-01
Coeff: 0.105D+01
Gap= 0.078 Goal= None Shift= 0.000
RMSDP=6.02D-08 MaxDP=3.68D-06 DE=-4.27D-10 OVMax= 3.36D-06
Cycle 8 Pass 1 IDiag 1:
E= -7.43272230704890 Delta-E= -0.000000000002 Rises=F Damp=F
DIIS: error= 1.06D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -7.43272230704890 IErMin= 8 ErrMin= 1.06D-08
ErrMax= 1.06D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-15 BMatP= 3.16D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.888D-06 0.148D-05 0.120D-04-0.284D-04-0.555D-03 0.636D-02
Coeff-Com: -0.118D+00 0.111D+01
Coeff: -0.888D-06 0.148D-05 0.120D-04-0.284D-04-0.555D-03 0.636D-02
Coeff: -0.118D+00 0.111D+01
Gap= 0.078 Goal= None Shift= 0.000
RMSDP=3.62D-09 MaxDP=2.31D-07 DE=-1.87D-12 OVMax= 1.96D-07
SCF Done: E(ROHF) = -7.43272230705 A.U. after 8 cycles
NFock= 8 Conv=0.36D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 7.432732520142D+00 PE=-1.714637643117D+01 EE= 2.280921603977D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Mon Apr 1 14:05:52 2019, MaxMem= 13421772800 cpu: 274.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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= 1.70D-02 ExpMax= 2.95D+04 ExpMxC= 9.29D+01 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 8.03D-04
Largest core mixing into a valence orbital is 2.51D-04
Range of M.O.s used for correlation: 2 91
NBasis= 91 NAE= 2 NBE= 1 NFC= 1 NFV= 0
NROrb= 90 NOA= 1 NOB= 0 NVA= 89 NVB= 90
*** There is no correlation energy for this system ***
Singles contribution to E2= -0.3362596595D-10
Leave Link 801 at Mon Apr 1 14:05:58 2019, MaxMem= 13421772800 cpu: 142.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 1 LenV= 13421242341
LASXX= 45667 LTotXX= 45667 LenRXX= 45667
LTotAB= 47915 MaxLAS= 720090 LenRXY= 720090
NonZer= 776790 LenScr= 1572864 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2338621
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 1.
(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 = 0.0000000000D+00 E2= 0.0000000000D+00
alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1000000000D+01
E2 = -0.3362596595D-10 EUMP2 = -0.74327223070825D+01
Leave Link 804 at Mon Apr 1 14:06:00 2019, MaxMem= 13421772800 cpu: 38.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
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=25232586.
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= 4186 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
Illegal file or unit passed to FileIO.
FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 140108416667144
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
defal = F LstWrd = 7798784 FType=2 FMxFil=10000
Number 0 0 0 5 7 15
Base 4603513 4521984 5898240 4128768 4980736 4129897
End 4653056 4582045 7798784 4129897 4981364 4174435
End1 4653056 4582045 7798784 4129897 4981364 4174435
Wr Pntr 4603513 4521984 5898240 4128768 4980736 4174435
Rd Pntr 4604642 4521984 5898240 4129897 4981364 4174435
Length 49543 60061 1900544 1129 628 44538
Number 16 25 30 110 201 203
Base 4981364 3997696 4194304 4063232 4128768 4980736
End 5028651 3997785 4194393 4063321 4174435 5700826
End1 5028651 4063232 4259840 4128768 4194304 5701632
Wr Pntr 4981364 3997696 4194393 4063232 4128768 4980736
Rd Pntr 5028651 3997785 4194393 4063232 4128768 4980736
Length 47287 89 89 89 45667 720090
Number 501 502 503 507 508 514
Base 458752 720896 983040 1048576 2621440 2818048
End 459752 725137 983044 1048598 2621470 2822234
End1 524288 786432 1048576 1114112 2686976 2883584
Wr Pntr 458752 720896 983040 1048576 2621440 2818048
Rd Pntr 458752 720896 983040 1048576 2621470 2818048
Length 1000 4241 4 22 30 4186
Number 515 516 517 518 520 521
Base 2752512 2686976 3014656 2949120 2424832 1638400
End 2769256 2699534 3014747 2961678 2424842 1638435
End1 2818048 2752512 3080192 3014656 2490368 1703936
Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400
Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400
Length 16744 12558 91 12558 10 35
Number 522 523 524 526 528 530
Base 3145728 3080192 3342336 3407872 3473408 3538944
End 3145910 3080374 3350617 3416153 3477594 3543130
End1 3211264 3145728 3407872 3473408 3538944 3604480
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
Rd Pntr 3145910 3080192 3342336 3407872 3473408 3538944
Length 182 182 8281 8281 4186 4186
Number 532 534 536 538 540 545
Base 3735552 3211264 3801088 3866624 3932160 4390912
End 3739738 3215450 3805274 3870810 3940441 4390940
End1 3801088 3276800 3866624 3932160 3997696 4456448
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4390912
Rd Pntr 3735552 3211264 3805274 3870810 3932160 4390912
Length 4186 4186 4186 4186 8281 28
Number 547 548 549 551 552 559
Base 4653056 4718592 4784128 1376256 1245184 1900544
End 4653238 4734972 4792228 1376294 1245205 1900546
End1 4718592 4784128 4849664 1441792 1310720 1966080
Wr Pntr 4653056 4718592 4784128 1376256 1245184 1900544
Rd Pntr 4653236 4718592 4784128 1376256 1245184 1900544
Length 182 16380 8100 38 21 2
Number 561 562 563 564 565 569
Base 1441792 1179648 3604480 3670016 2162688 4325376
End 1441793 1185754 3604571 3670107 2163696 4325378
End1 1507328 1245184 3670016 3735552 2228224 4390912
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4325376
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4325376
Length 1 6106 91 91 1008 2
Number 571 577 579 580 581 582
Base 4599327 2097152 1310720 1769472 1835008 2031616
End 4603513 2097204 1310728 1771208 1836816 2031889
End1 4603513 2162688 1376256 1835008 1900544 2097152
Wr Pntr 4599327 2097152 1310720 1769472 1835008 2031616
Rd Pntr 4599327 2097152 1310720 1769472 1835008 2031616
Length 4186 52 8 1736 1808 273
Number 583 584 598 600 603 605
Base 1966080 2228224 786432 5832704 2490368 2555904
End 1966082 2228230 786434 5833774 2490369 2555905
End1 2031616 2293760 851968 5898240 2555904 2621440
Wr Pntr 1966080 2228224 786432 5832704 2490368 2555904
Rd Pntr 1966080 2228224 786432 5832704 2490368 2555904
Length 2 6 2 1070 1 1
Number 606 607 619 634 670 674
Base 3276800 4456448 2293760 4582045 1703936 1114112
End 3276982 4456628 2293957 4599327 1704366 1114153
End1 3342336 4521984 2359296 4599327 1769472 1179648
Wr Pntr 3276800 4456448 2293760 4582045 1703936 1114112
Rd Pntr 3276800 4456448 2293760 4599327 1703936 1114112
Length 182 180 197 17282 430 41
Number 685 694 695 698 752 760
Base 2883584 4849664 2359296 1572864 4915200 4259840
End 2891865 4849844 2359355 1572870 4915218 4276402
End1 2949120 4915200 2424832 1638400 4980736 4325376
Wr Pntr 2883584 4849664 2359296 1572864 4915200 4259840
Rd Pntr 2883584 4849664 2359296 1572864 4915218 4259840
Length 8281 180 59 6 18 16562
Number 761 989 991 992 993 994
Base 1507328 524288 655360 589824 393216 65536
End 1507329 544288 661922 589833 393416 65566
End1 1572864 589824 720896 655360 458752 131072
Wr Pntr 1507328 524288 655360 589824 393216 65536
Rd Pntr 1507328 524288 655360 589824 393216 65536
Length 1 20000 6562 9 200 30
Number 995 996 997 998 999 1001
Base 327680 196608 262144 131072 851968 5701632
End 327700 196808 262236 131272 954472 5701703
End1 393216 262144 327680 196608 983040 5767168
Wr Pntr 327680 196608 262144 131272 851968 5701632
Rd Pntr 327680 196608 262144 131272 851968 5701632
Length 20 200 92 200 102504 71
Number 2999
Base 5767168
End 5767257
End1 5832704
Wr Pntr 5767257
Rd Pntr 5767257
Length 89
dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536
defal = F LstWrd = 131072 FType=2 FMxFil=10000
Number 0 508 522 536 538 634
Base 91602 65536 65766 83230 87416 65948
End 131072 65566 65948 87416 91602 83230
End1 131072 65566 65948 87416 91602 83230
Wr Pntr 91602 65536 65766 83230 87416 65948
Rd Pntr 91602 65536 65766 83230 87416 65948
Length 39470 30 182 4186 4186 17282
Number 998
Base 65566
End 65766
End1 65766
Wr Pntr 65566
Rd Pntr 65566
Length 200
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536
defal = T LstWrd = 131072 FType=2 FMxFil=10000
Number 0
Base 65536
End 131072
End1 131072
Wr Pntr 65536
Rd Pntr 65536
Length 65536
Error termination in NtrErr:
NtrErr Called from FileIO.

5737
G09/Large_core/Atoms/v5z/Mg.out Normal file
View File

File diff suppressed because it is too large Load Diff

5344
G09/Large_core/Atoms/v5z/N.out Normal file
View File

File diff suppressed because it is too large Load Diff

659
G09/Large_core/Atoms/v5z/Na.out Normal file
View File

@ -0,0 +1,659 @@
Entering Gaussian System, Link 0=g09
Input=Na.inp
Output=Na.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42443/Gau-64498.inp" -scrdir="/mnt/beegfs/tmpdir/42443/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 64499.
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
1-Apr-2019
******************************************
%mem=100GB
%nproc=24
Will use up to 24 processors via shared memory.
-------------------------------------
#p ROCCSD(T) cc-pV5Z pop=full gfprint
-------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=3,11=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 Apr 1 14:10:20 2019, MaxMem= 13421772800 cpu: 1.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
Na
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= 23
AtmWgt= 22.9897697
NucSpn= 3
AtZEff= 0.0000000
NQMom= 10.4000000
NMagM= 2.2175200
AtZNuc= 11.0000000
Leave Link 101 at Mon Apr 1 14:10:20 2019, MaxMem= 13421772800 cpu: 1.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 11 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry Na(2)
Framework group OH[O(Na)]
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 11 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Mon Apr 1 14:10:20 2019, MaxMem= 13421772800 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pV5Z (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
Ernie: 12 primitive shells out of 78 were deleted.
AO basis set (Overlap normalization):
Atom Na1 Shell 1 S 13 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.1224000000D+07 0.4989789834D-05
0.1832000000D+06 0.3698296838D-04
0.4170000000D+05 0.1960517922D-03
0.1181000000D+05 0.8272681826D-03
0.3853000000D+04 0.3004108820D-02
0.1391000000D+04 0.9706455617D-02
0.5425000000D+03 0.2824380914D-01
0.2249000000D+03 0.7322863677D-01
0.9793000000D+02 0.1629390572D+00
0.4431000000D+02 0.2887372035D+00
0.2065000000D+02 0.3467552732D+00
0.9729000000D+01 0.2066791854D+00
0.4228000000D+01 0.3315925677D-01
Atom Na1 Shell 2 S 13 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.1224000000D+07 -0.5366118218D-05
0.1832000000D+06 -0.1439415208D-04
0.4170000000D+05 -0.9662829328D-05
0.1181000000D+05 -0.1655732924D-04
0.1391000000D+04 -0.7292551603D-04
0.5425000000D+03 -0.4795108238D-03
0.2249000000D+03 -0.3298048790D-02
0.9793000000D+02 -0.1534124023D-01
0.4431000000D+02 -0.6410777353D-01
0.2065000000D+02 -0.1792575452D+00
0.9729000000D+01 -0.2305065422D+00
0.4228000000D+01 0.3199912075D+00
0.1969000000D+01 0.9103920850D+00
Atom Na1 Shell 3 S 9 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.1391000000D+04 -0.2204696900D-04
0.5425000000D+03 -0.2707075993D-04
0.2249000000D+03 -0.2706451909D-03
0.4431000000D+02 -0.9666130616D-03
0.2065000000D+02 0.5145686757D-02
0.9729000000D+01 0.5159235638D-02
0.4228000000D+01 -0.1673104574D-01
0.1969000000D+01 -0.2281380308D+00
0.8890000000D+00 -0.7829181042D+00
Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.3964000000D+00 0.1000000000D+01
Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.6993000000D-01 0.1000000000D+01
Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
0.3289000000D-01 0.1000000000D+01
Atom Na1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000
0.1612000000D-01 0.1000000000D+01
Atom Na1 Shell 8 P 7 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
0.4134000000D+03 0.9937104345D-03
0.9798000000D+02 0.8101356145D-02
0.3137000000D+02 0.3898528203D-01
0.1162000000D+02 0.1285049437D+00
0.4671000000D+01 0.2824304390D+00
0.1918000000D+01 0.4061281508D+00
0.7775000000D+00 0.3461775282D+00
Atom Na1 Shell 9 P 6 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
0.3137000000D+02 -0.3400604548D-03
0.1162000000D+02 -0.5911439489D-02
0.4671000000D+01 -0.1934014623D-01
0.1918000000D+01 -0.4513084456D-01
0.7775000000D+00 -0.1221284066D+00
0.3013000000D+00 -0.8774511764D+00
Atom Na1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.000000000000
0.2275000000D+00 0.1000000000D+01
Atom Na1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.000000000000
0.7527000000D-01 0.1000000000D+01
Atom Na1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.000000000000
0.3126000000D-01 0.1000000000D+01
Atom Na1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.000000000000
0.1342000000D-01 0.1000000000D+01
Atom Na1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.000000000000
0.2734000000D+00 0.1000000000D+01
Atom Na1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.000000000000
0.1538000000D+00 0.1000000000D+01
Atom Na1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.000000000000
0.8650000000D-01 0.1000000000D+01
Atom Na1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.000000000000
0.4870000000D-01 0.1000000000D+01
Atom Na1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.000000000000
0.4000000000D+00 0.1000000000D+01
Atom Na1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.000000000000
0.1912000000D+00 0.1000000000D+01
Atom Na1 Shell 20 F 1 bf 60 - 66 0.000000000000 0.000000000000 0.000000000000
0.1036000000D+00 0.1000000000D+01
Atom Na1 Shell 21 G 1 bf 67 - 75 0.000000000000 0.000000000000 0.000000000000
0.4250000000D+00 0.1000000000D+01
Atom Na1 Shell 22 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.000000000000
0.1722000000D+00 0.1000000000D+01
Atom Na1 Shell 23 H 1 bf 85 - 95 0.000000000000 0.000000000000 0.000000000000
0.2000000000D+00 0.1000000000D+01
There are 31 symmetry adapted cartesian basis functions of AG symmetry.
There are 10 symmetry adapted cartesian basis functions of B1G symmetry.
There are 10 symmetry adapted cartesian basis functions of B2G symmetry.
There are 10 symmetry adapted cartesian basis functions of B3G symmetry.
There are 6 symmetry adapted cartesian basis functions of AU symmetry.
There are 21 symmetry adapted cartesian basis functions of B1U symmetry.
There are 21 symmetry adapted cartesian basis functions of B2U symmetry.
There are 21 symmetry adapted cartesian basis functions of B3U symmetry.
There are 21 symmetry adapted basis functions of AG symmetry.
There are 8 symmetry adapted basis functions of B1G symmetry.
There are 8 symmetry adapted basis functions of B2G symmetry.
There are 8 symmetry adapted basis functions of B3G symmetry.
There are 5 symmetry adapted basis functions of AU symmetry.
There are 15 symmetry adapted basis functions of B1U symmetry.
There are 15 symmetry adapted basis functions of B2U symmetry.
There are 15 symmetry adapted basis functions of B3U symmetry.
95 basis functions, 195 primitive gaussians, 130 cartesian basis functions
6 alpha electrons 5 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 Mon Apr 1 14:10:20 2019, MaxMem= 13421772800 cpu: 1.4
(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= 95 RedAO= T EigKep= 2.32D-02 NBF= 21 8 8 8 5 15 15 15
NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 21 8 8 8 5 15 15 15
Leave Link 302 at Mon Apr 1 14:10:21 2019, MaxMem= 13421772800 cpu: 6.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Apr 1 14:10:21 2019, MaxMem= 13421772800 cpu: 1.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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= -161.636532509554
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G)
Virtual (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G)
(T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U)
(T2G) (T2G) (T2G) (EG) (EG) (T2U) (T2U) (T2U)
(A2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U) (T2G)
(T2G) (T2G) (EG) (EG) (T1G) (T1G) (T1G) (T2G)
(T2G) (T2G) (EG) (EG) (A1G) (T2U) (T2U) (T2U)
(A2U) (T1U) (T1U) (T1U) (A1G) (EU) (EU) (T2U)
(T2U) (T2U) (T1U) (T1U) (T1U) (T1U) (T1U) (T1U)
(T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U)
(T2U) (T2U) (T2U) (A2U) (T1U) (T1U) (T1U) (T1G)
(T1G) (T1G) (T2G) (T2G) (T2G) (EG) (EG) (A1G)
(A1G)
The electronic state of the initial guess is 2-A1G.
Leave Link 401 at Mon Apr 1 14:10:22 2019, MaxMem= 13421772800 cpu: 18.6
(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=27016464.
IVT= 74379 IEndB= 74379 NGot= 13421772800 MDV= 13419037789
LenX= 13419037789 LenY= 13419020448
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= 4560 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -161.844338628609
DIIS: error= 5.97D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -161.844338628609 IErMin= 1 ErrMin= 5.97D-02
ErrMax= 5.97D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-02 BMatP= 4.56D-02
IDIUse=3 WtCom= 4.03D-01 WtEn= 5.97D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.090 Goal= None Shift= 0.000
GapD= 0.090 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
Damping current iteration by 2.50D-01
RMSDP=1.20D-03 MaxDP=3.33D-02 OVMax= 2.71D-02
Cycle 2 Pass 1 IDiag 1:
E= -161.848084894982 Delta-E= -0.003746266374 Rises=F Damp=T
DIIS: error= 4.40D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -161.848084894982 IErMin= 2 ErrMin= 4.40D-02
ErrMax= 4.40D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-02 BMatP= 4.56D-02
IDIUse=3 WtCom= 5.60D-01 WtEn= 4.40D-01
Coeff-Com: -0.247D+01 0.347D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.139D+01 0.239D+01
Gap= 0.071 Goal= None Shift= 0.000
RMSDP=1.49D-03 MaxDP=4.49D-02 DE=-3.75D-03 OVMax= 2.34D-02
Cycle 3 Pass 1 IDiag 1:
E= -161.858498588661 Delta-E= -0.010413693678 Rises=F Damp=F
DIIS: error= 2.05D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -161.858498588661 IErMin= 3 ErrMin= 2.05D-03
ErrMax= 2.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-04 BMatP= 2.38D-02
IDIUse=3 WtCom= 9.80D-01 WtEn= 2.05D-02
Coeff-Com: 0.911D+00-0.125D+01 0.134D+01
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.892D+00-0.123D+01 0.134D+01
Gap= 0.071 Goal= None Shift= 0.000
RMSDP=1.61D-03 MaxDP=1.62D-01 DE=-1.04D-02 OVMax= 3.05D-02
Cycle 4 Pass 1 IDiag 1:
E= -161.858606506049 Delta-E= -0.000107917388 Rises=F Damp=F
DIIS: error= 6.33D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -161.858606506049 IErMin= 4 ErrMin= 6.33D-04
ErrMax= 6.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-06 BMatP= 1.68D-04
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.33D-03
Coeff-Com: 0.195D+00-0.269D+00 0.243D+00 0.831D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.194D+00-0.267D+00 0.241D+00 0.832D+00
Gap= 0.071 Goal= None Shift= 0.000
RMSDP=7.38D-04 MaxDP=7.60D-02 DE=-1.08D-04 OVMax= 1.65D-02
Cycle 5 Pass 1 IDiag 1:
E= -161.858638630247 Delta-E= -0.000032124198 Rises=F Damp=F
DIIS: error= 8.76D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -161.858638630247 IErMin= 5 ErrMin= 8.76D-05
ErrMax= 8.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-07 BMatP= 4.84D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.300D-01-0.409D-01 0.357D-01 0.108D+00 0.867D+00
Coeff: 0.300D-01-0.409D-01 0.357D-01 0.108D+00 0.867D+00
Gap= 0.071 Goal= None Shift= 0.000
RMSDP=5.84D-05 MaxDP=5.94D-03 DE=-3.21D-05 OVMax= 1.18D-03
Cycle 6 Pass 1 IDiag 1:
E= -161.858638836329 Delta-E= -0.000000206083 Rises=F Damp=F
DIIS: error= 1.82D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -161.858638836329 IErMin= 6 ErrMin= 1.82D-05
ErrMax= 1.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-09 BMatP= 1.04D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.186D-02-0.250D-02 0.191D-02-0.232D-01-0.148D+00 0.117D+01
Coeff: 0.186D-02-0.250D-02 0.191D-02-0.232D-01-0.148D+00 0.117D+01
Gap= 0.071 Goal= None Shift= 0.000
RMSDP=8.08D-06 MaxDP=7.96D-04 DE=-2.06D-07 OVMax= 2.04D-04
Cycle 7 Pass 1 IDiag 1:
E= -161.858638846279 Delta-E= -0.000000009949 Rises=F Damp=F
DIIS: error= 1.08D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -161.858638846279 IErMin= 7 ErrMin= 1.08D-06
ErrMax= 1.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-11 BMatP= 3.92D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.110D-03-0.152D-03 0.265D-03 0.451D-03 0.560D-02-0.726D-01
Coeff-Com: 0.107D+01
Coeff: 0.110D-03-0.152D-03 0.265D-03 0.451D-03 0.560D-02-0.726D-01
Coeff: 0.107D+01
Gap= 0.071 Goal= None Shift= 0.000
RMSDP=8.19D-07 MaxDP=8.44D-05 DE=-9.95D-09 OVMax= 1.68D-05
Cycle 8 Pass 1 IDiag 1:
E= -161.858638846335 Delta-E= -0.000000000056 Rises=F Damp=F
DIIS: error= 6.51D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -161.858638846335 IErMin= 8 ErrMin= 6.51D-08
ErrMax= 6.51D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-14 BMatP= 1.66D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.104D-04-0.140D-04 0.584D-05-0.364D-04-0.440D-03 0.374D-02
Coeff-Com: -0.783D-01 0.108D+01
Coeff: 0.104D-04-0.140D-04 0.584D-05-0.364D-04-0.440D-03 0.374D-02
Coeff: -0.783D-01 0.108D+01
Gap= 0.071 Goal= None Shift= 0.000
RMSDP=3.81D-08 MaxDP=4.01D-06 DE=-5.65D-11 OVMax= 6.78D-07
Cycle 9 Pass 1 IDiag 1:
E= -161.858638846335 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 7.39D-09 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -161.858638846335 IErMin= 9 ErrMin= 7.39D-09
ErrMax= 7.39D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.02D-16 BMatP= 5.77D-14
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.119D-05-0.168D-05 0.380D-05-0.246D-05 0.563D-04-0.717D-03
Coeff-Com: 0.219D-01-0.256D+00 0.124D+01
Coeff: 0.119D-05-0.168D-05 0.380D-05-0.246D-05 0.563D-04-0.717D-03
Coeff: 0.219D-01-0.256D+00 0.124D+01
Gap= 0.071 Goal= None Shift= 0.000
RMSDP=5.10D-09 MaxDP=5.36D-07 DE=-1.14D-13 OVMax= 8.95D-08
SCF Done: E(ROHF) = -161.858638846 A.U. after 9 cycles
NFock= 9 Conv=0.51D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 1.618590711756D+02 PE=-3.897341744004D+02 EE= 6.601646437853D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Mon Apr 1 14:10:34 2019, MaxMem= 13421772800 cpu: 303.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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= 1.34D-02 ExpMax= 1.22D+06 ExpMxC= 5.43D+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
DSYEVD-2 returned Info= 143 IAlg= 4 N= 95 NDim= 95 NE2= 141281007 trying DSYEV.
Largest valence mixing into a core orbital is 2.50D-04
Largest core mixing into a valence orbital is 6.78D-05
Range of M.O.s used for correlation: 6 95
NBasis= 95 NAE= 6 NBE= 5 NFC= 5 NFV= 0
NROrb= 90 NOA= 1 NOB= 0 NVA= 89 NVB= 90
*** There is no correlation energy for this system ***
Singles contribution to E2= -0.2363409870D-11
Leave Link 801 at Mon Apr 1 14:10:41 2019, MaxMem= 13421772800 cpu: 149.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 1 LenV= 13421195187
LASXX= 45667 LTotXX= 45667 LenRXX= 45667
LTotAB= 47915 MaxLAS= 766350 LenRXY= 766350
NonZer= 823320 LenScr= 1769472 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 2581489
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 1.
(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 = 0.0000000000D+00 E2= 0.0000000000D+00
alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1000000000D+01
E2 = -0.2363409870D-11 EUMP2 = -0.16185863884634D+03
Leave Link 804 at Mon Apr 1 14:10:42 2019, MaxMem= 13421772800 cpu: 42.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
Frozen-core window: NFC= 5 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=26869539.
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= 4560 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
Illegal file or unit passed to FileIO.
FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 140317080746200
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
defal = F LstWrd = 7995392 FType=2 FMxFil=10000
Number 0 0 0 5 7 15
Base 4628316 4587520 5898240 4128768 4915200 4129897
End 4653056 4604859 7995392 4129897 4915828 4174435
End1 4653056 4604859 7995392 4129897 4915828 4174435
Wr Pntr 4628316 4587520 5898240 4128768 4915200 4174435
Rd Pntr 4629445 4587520 5898240 4129897 4915828 4174435
Length 24740 17339 2097152 1129 628 44538
Number 16 25 30 110 201 203
Base 4915828 3997696 4194304 4063232 4128768 4915200
End 4963115 3997785 4194393 4063321 4174435 5681550
End1 4963115 4063232 4259840 4128768 4194304 5701632
Wr Pntr 4915828 3997696 4194393 4063232 4128768 4915200
Rd Pntr 4963115 3997785 4194393 4063232 4128768 4915200
Length 47287 89 89 89 45667 766350
Number 501 502 503 507 508 514
Base 458752 720896 983040 1048576 2621440 2818048
End 459752 725143 983044 1048598 2621470 2822608
End1 524288 786432 1048576 1114112 2686976 2883584
Wr Pntr 458752 720896 983040 1048576 2621440 2818048
Rd Pntr 458752 720896 983040 1048576 2621470 2818048
Length 1000 4247 4 22 30 4560
Number 515 516 517 518 520 521
Base 2752512 2686976 3014656 2949120 2424832 1638400
End 2770752 2700656 3014751 2962800 2424842 1638435
End1 2818048 2752512 3080192 3014656 2490368 1703936
Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400
Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400
Length 18240 13680 95 13680 10 35
Number 522 523 524 526 528 530
Base 3145728 3080192 3342336 3407872 3473408 3538944
End 3145918 3080382 3351361 3416897 3477968 3543504
End1 3211264 3145728 3407872 3473408 3538944 3604480
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
Rd Pntr 3145918 3080192 3342336 3407872 3473408 3538944
Length 190 190 9025 9025 4560 4560
Number 532 534 536 538 540 545
Base 3735552 3211264 3801088 3866624 3932160 4390912
End 3740112 3215824 3805648 3871184 3941185 4390940
End1 3801088 3276800 3866624 3932160 3997696 4456448
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4390912
Rd Pntr 3735552 3211264 3805648 3871184 3932160 4390912
Length 4560 4560 4560 4560 9025 28
Number 547 548 549 551 552 559
Base 4521984 4653056 4718592 1376256 1245184 1900544
End 4522174 4670156 4726692 1376294 1245205 1900546
End1 4587520 4718592 4784128 1441792 1310720 1966080
Wr Pntr 4521984 4653056 4718592 1376256 1245184 1900544
Rd Pntr 4522164 4653056 4718592 1376256 1245184 1900544
Length 190 17100 8100 38 21 2
Number 561 562 563 564 565 569
Base 1441792 1179648 3604480 3670016 2162688 4325376
End 1441793 1185754 3604575 3670111 2163792 4325378
End1 1507328 1245184 3670016 3735552 2228224 4390912
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4325376
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4325376
Length 1 6106 95 95 1104 2
Number 571 577 579 580 581 582
Base 4623756 2097152 1310720 1769472 1835008 2031616
End 4628316 2097204 1310728 1771272 1836880 2031901
End1 4628316 2162688 1376256 1835008 1900544 2097152
Wr Pntr 4623756 2097152 1310720 1769472 1835008 2031616
Rd Pntr 4623756 2097152 1310720 1769472 1835008 2031616
Length 4560 52 8 1800 1872 285
Number 583 584 598 600 603 605
Base 1966080 2228224 786432 5832704 2490368 2555904
End 1966082 2228230 786434 5833774 2490369 2555905
End1 2031616 2293760 851968 5898240 2555904 2621440
Wr Pntr 1966080 2228224 786432 5832704 2490368 2555904
Rd Pntr 1966080 2228224 786432 5832704 2490368 2555904
Length 2 6 2 1070 1 1
Number 606 607 619 634 670 674
Base 3276800 4456448 2293760 4604859 1703936 1114112
End 3276990 4456628 2293957 4623756 1704485 1114153
End1 3342336 4521984 2359296 4623756 1769472 1179648
Wr Pntr 3276800 4456448 2293760 4604859 1703936 1114112
Rd Pntr 3276800 4456448 2293760 4623756 1703936 1114112
Length 190 180 197 18897 549 41
Number 685 694 695 698 752 760
Base 2883584 4784128 2359296 1572864 4849664 4259840
End 2892609 4784308 2359355 1572870 4849682 4277890
End1 2949120 4849664 2424832 1638400 4915200 4325376
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
Rd Pntr 2883584 4784128 2359296 1572864 4849682 4259840
Length 9025 180 59 6 18 18050
Number 761 989 991 992 993 994
Base 1507328 524288 655360 589824 393216 65536
End 1507329 544288 661922 589833 393416 65566
End1 1572864 589824 720896 655360 458752 131072
Wr Pntr 1507328 524288 655360 589824 393216 65536
Rd Pntr 1507328 524288 655360 589824 393216 65536
Length 1 20000 6562 9 200 30
Number 995 996 997 998 999 1001
Base 327680 196608 262144 131072 851968 5701632
End 327700 196808 262236 131272 954472 5701703
End1 393216 262144 327680 196608 983040 5767168
Wr Pntr 327680 196608 262144 131272 851968 5701632
Rd Pntr 327680 196608 262144 131272 851968 5701632
Length 20 200 92 200 102504 71
Number 2999
Base 5767168
End 5767257
End1 5832704
Wr Pntr 5767257
Rd Pntr 5767257
Length 89
dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536
defal = F LstWrd = 131072 FType=2 FMxFil=10000
Number 0 508 522 536 538 634
Base 93973 65536 65766 84853 89413 65956
End 131072 65566 65956 89413 93973 84853
End1 131072 65566 65956 89413 93973 84853
Wr Pntr 93973 65536 65766 84853 89413 65956
Rd Pntr 93973 65536 65766 84853 89413 65956
Length 37099 30 190 4560 4560 18897
Number 998
Base 65566
End 65766
End1 65766
Wr Pntr 65566
Rd Pntr 65566
Length 200
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536
defal = T LstWrd = 131072 FType=2 FMxFil=10000
Number 0
Base 65536
End 131072
End1 131072
Wr Pntr 65536
Rd Pntr 65536
Length 65536
Error termination in NtrErr:
NtrErr Called from FileIO.

5362
G09/Large_core/Atoms/v5z/O.out Normal file
View File

File diff suppressed because it is too large Load Diff

5721
G09/Large_core/Atoms/v5z/P.out Normal file
View File

File diff suppressed because it is too large Load Diff

5726
G09/Large_core/Atoms/v5z/S.out Normal file
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File diff suppressed because it is too large Load Diff

5749
G09/Large_core/Atoms/v5z/Si.out Normal file
View File

File diff suppressed because it is too large Load Diff

24
G09/Large_core/Atoms/v5z/slurm-42443.out
View File

@ -0,0 +1,24 @@
Error: segmentation violation
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
rdx 000000000000f789, rsp 00007fff6607cac8, rbp 00007fff6607caf0
rsi 000000000000000b, rdi 000000000000f789, r8 00007f1151055740
r9 0000000000000000, r10 00007fff6607c520, r11 0000000000000202
r12 00007fff6607cff0, r13 000000000238f520, r14 00000000013c5630
r15 00007ef8505bb7a0
--- traceback not available
Error: segmentation violation
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
rdx 000000000000f888, rsp 00007ffe81364328, rbp 00007ffe81364350
rsi 000000000000000b, rdi 000000000000f888, r8 00007f8688265740
r9 0000000000000000, r10 00007ffe81363da0, r11 0000000000000206
r12 00007ffe81364850, r13 000000000238f520, r14 00000000013c5630
r15 00007f6d8867ce08
--- traceback not available
Error: segmentation violation
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
rdx 000000000000fbf3, rsp 00007ffe0897e008, rbp 00007ffe0897e030
rsi 000000000000000b, rdi 000000000000fbf3, r8 00007fb71d4c2740
r9 0000000000000000, r10 00007ffe0897da60, r11 0000000000000202
r12 00007ffe0897e530, r13 000000000238f520, r14 00000000013c5630
r15 00007f9e1dc0f8d8
--- traceback not available

44524
G09/Large_core/Molecules/v5z/C2H2.out
View File

File diff suppressed because it is too large Load Diff

84085
G09/Large_core/Molecules/v5z/C2H4.out Normal file
View File

File diff suppressed because it is too large Load Diff

4789
G09/O2/O_v5z.out
View File

File diff suppressed because it is too large Load Diff

794
G09/O2/O_vdz.out Normal file
View File

@ -0,0 +1,794 @@
Entering Gaussian System, Link 0=g09
Input=O_vdz.inp
Output=O_vdz.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42439/Gau-25414.inp" -scrdir="/mnt/beegfs/tmpdir/42439/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 25415.
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
1-Apr-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 Apr 1 13:41:00 2019, MaxMem= 0 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 3
O
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= 16
AtmWgt= 15.9949146
NucSpn= 0
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 0.0000000
AtZNuc= 8.0000000
Leave Link 101 at Mon Apr 1 13:41:00 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 8 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry O(3)
Framework group OH[O(O)]
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 8 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Mon Apr 1 13:41:00 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 22 were deleted.
AO basis set (Overlap normalization):
Atom O1 Shell 1 S 7 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.1172000000D+05 0.7118644339D-03
0.1759000000D+04 0.5485201992D-02
0.4008000000D+03 0.2790992963D-01
0.1137000000D+03 0.1051332075D+00
0.3703000000D+02 0.2840024898D+00
0.1327000000D+02 0.4516739459D+00
0.5025000000D+01 0.2732081255D+00
Atom O1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.1172000000D+05 0.7690300460D-05
0.4008000000D+03 0.3134845790D-03
0.1137000000D+03 -0.2966148530D-02
0.3703000000D+02 -0.1087535430D-01
0.1327000000D+02 -0.1207538168D+00
0.5025000000D+01 -0.1062752639D+00
0.1013000000D+01 0.1095975478D+01
Atom O1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.3023000000D+00 0.1000000000D+01
Atom O1 Shell 4 P 3 bf 4 - 6 0.000000000000 0.000000000000 0.000000000000
0.1770000000D+02 0.6267916628D-01
0.3854000000D+01 0.3335365659D+00
0.1046000000D+01 0.7412396416D+00
Atom O1 Shell 5 P 1 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
0.2753000000D+00 0.1000000000D+01
Atom O1 Shell 6 D 1 bf 10 - 14 0.000000000000 0.000000000000 0.000000000000
0.1185000000D+01 0.1000000000D+01
There are 6 symmetry adapted cartesian basis functions of AG symmetry.
There are 1 symmetry adapted cartesian basis functions of B1G symmetry.
There are 1 symmetry adapted cartesian basis functions of B2G symmetry.
There are 1 symmetry adapted cartesian basis functions of B3G symmetry.
There are 0 symmetry adapted cartesian basis functions of AU symmetry.
There are 2 symmetry adapted cartesian basis functions of B1U symmetry.
There are 2 symmetry adapted cartesian basis functions of B2U symmetry.
There are 2 symmetry adapted cartesian basis functions of B3U symmetry.
There are 5 symmetry adapted basis functions of AG symmetry.
There are 1 symmetry adapted basis functions of B1G symmetry.
There are 1 symmetry adapted basis functions of B2G symmetry.
There are 1 symmetry adapted basis functions of B3G symmetry.
There are 0 symmetry adapted basis functions of AU symmetry.
There are 2 symmetry adapted basis functions of B1U symmetry.
There are 2 symmetry adapted basis functions of B2U symmetry.
There are 2 symmetry adapted basis functions of B3U symmetry.
14 basis functions, 33 primitive gaussians, 15 cartesian basis functions
5 alpha electrons 3 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 Mon Apr 1 13:41:01 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= 14 RedAO= T EigKep= 5.84D-01 NBF= 5 1 1 1 0 2 2 2
NBsUse= 14 1.00D-06 EigRej= -1.00D+00 NBFU= 5 1 1 1 0 2 2 2
Leave Link 302 at Mon Apr 1 13:41:01 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Apr 1 13:41:01 2019, MaxMem= 33554432 cpu: 0.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 2.75D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+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= -74.5907787606431
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
Virtual (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
(T2G)
Leave Link 401 at Mon Apr 1 13:41:01 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=855092.
IVT= 20457 IEndB= 20457 NGot= 33554432 MDV= 33530566
LenX= 33530566 LenY= 33529684
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= 105 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= -74.7829191244388
DIIS: error= 6.44D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -74.7829191244388 IErMin= 1 ErrMin= 6.44D-02
ErrMax= 6.44D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-02 BMatP= 2.12D-02
IDIUse=3 WtCom= 3.56D-01 WtEn= 6.44D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 1.302 Goal= None Shift= 0.000
GapD= 1.302 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=4.89D-03 MaxDP=4.22D-02 OVMax= 1.26D-02
Cycle 2 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.7869932800204 Delta-E= -0.004074155582 Rises=F Damp=F
DIIS: error= 9.24D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -74.7869932800204 IErMin= 2 ErrMin= 9.24D-03
ErrMax= 9.24D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.78D-04 BMatP= 2.12D-02
IDIUse=3 WtCom= 9.08D-01 WtEn= 9.24D-02
Coeff-Com: 0.831D-01 0.917D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.755D-01 0.925D+00
Gap= 1.294 Goal= None Shift= 0.000
RMSDP=1.64D-03 MaxDP=1.29D-02 DE=-4.07D-03 OVMax= 3.14D-03
Cycle 3 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.7874562606370 Delta-E= -0.000462980617 Rises=F Damp=F
DIIS: error= 2.94D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -74.7874562606370 IErMin= 3 ErrMin= 2.94D-03
ErrMax= 2.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.40D-05 BMatP= 6.78D-04
IDIUse=3 WtCom= 9.71D-01 WtEn= 2.94D-02
Coeff-Com: -0.191D-01 0.219D+00 0.801D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.186D-01 0.212D+00 0.806D+00
Gap= 1.296 Goal= None Shift= 0.000
RMSDP=4.65D-04 MaxDP=4.33D-03 DE=-4.63D-04 OVMax= 1.27D-03
Cycle 4 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.7875110986707 Delta-E= -0.000054838034 Rises=F Damp=F
DIIS: error= 4.66D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -74.7875110986707 IErMin= 4 ErrMin= 4.66D-04
ErrMax= 4.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 9.40D-05
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.66D-03
Coeff-Com: 0.463D-02-0.948D-01-0.317D+00 0.141D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.461D-02-0.943D-01-0.315D+00 0.141D+01
Gap= 1.295 Goal= None Shift= 0.000
RMSDP=1.14D-04 MaxDP=9.96D-04 DE=-5.48D-05 OVMax= 1.68D-04
Cycle 5 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.7875130745805 Delta-E= -0.000001975910 Rises=F Damp=F
DIIS: error= 2.57D-06 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -74.7875130745805 IErMin= 5 ErrMin= 2.57D-06
ErrMax= 2.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.32D-11 BMatP= 1.30D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.713D-03 0.149D-01 0.493D-01-0.222D+00 0.116D+01
Coeff: -0.713D-03 0.149D-01 0.493D-01-0.222D+00 0.116D+01
Gap= 1.295 Goal= None Shift= 0.000
RMSDP=5.15D-07 MaxDP=4.29D-06 DE=-1.98D-06 OVMax= 1.33D-06
Cycle 6 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.7875130746427 Delta-E= -0.000000000062 Rises=F Damp=F
DIIS: error= 1.85D-07 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -74.7875130746427 IErMin= 6 ErrMin= 1.85D-07
ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-13 BMatP= 8.32D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.118D-03-0.248D-02-0.818D-02 0.370D-01-0.192D+00 0.117D+01
Coeff: 0.118D-03-0.248D-02-0.818D-02 0.370D-01-0.192D+00 0.117D+01
Gap= 1.295 Goal= None Shift= 0.000
RMSDP=3.12D-08 MaxDP=3.01D-07 DE=-6.22D-11 OVMax= 1.71D-07
Cycle 7 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -74.7875130746428 Delta-E= 0.000000000000 Rises=F Damp=F
DIIS: error= 1.39D-08 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -74.7875130746428 IErMin= 7 ErrMin= 1.39D-08
ErrMax= 1.39D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-15 BMatP= 1.95D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.172D-05 0.400D-04 0.126D-03-0.580D-03 0.117D-02-0.553D-01
Coeff-Com: 0.105D+01
Coeff: -0.172D-05 0.400D-04 0.126D-03-0.580D-03 0.117D-02-0.553D-01
Coeff: 0.105D+01
Gap= 1.295 Goal= None Shift= 0.000
RMSDP=2.57D-09 MaxDP=2.37D-08 DE=-8.53D-14 OVMax= 5.30D-09
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done: E(ROHF) = -74.7875130746 A.U. after 7 cycles
NFock= 7 Conv=0.26D-08 -V/T= 1.9999
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 1.0000 <S**2>= 2.0000 S= 1.0000
<L.S>= 0.000000000000E+00
KE= 7.479160320690D+01 PE=-1.780637474974D+02 EE= 2.848463121582D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 2.0000, after 2.0000
Leave Link 502 at Mon Apr 1 13:41:01 2019, MaxMem= 33554432 cpu: 0.1
(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
ExpMin= 2.75D-01 ExpMax= 1.17D+04 ExpMxC= 4.01D+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 4.69D-05
Largest core mixing into a valence orbital is 1.27D-05
Largest valence mixing into a core orbital is 8.95D-05
Largest core mixing into a valence orbital is 5.53D-05
Range of M.O.s used for correlation: 2 14
NBasis= 14 NAE= 5 NBE= 3 NFC= 1 NFV= 0
NROrb= 13 NOA= 4 NOB= 2 NVA= 9 NVB= 11
Singles contribution to E2= -0.3350905517D-02
Leave Link 801 at Mon Apr 1 13:41:02 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= 4 LenV= 33387710
LASXX= 405 LTotXX= 405 LenRXX= 405
LTotAB= 598 MaxLAS= 6240 LenRXY= 6240
NonZer= 7332 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 727541
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= 33387710
LASXX= 233 LTotXX= 233 LenRXX= 3120
LTotAB= 165 MaxLAS= 3120 LenRXY= 165
NonZer= 3666 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 724181
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 = 0.4936090541D-02 E2= -0.2302590206D-01
alpha-beta T2 = 0.1653934462D-01 E2= -0.7698836350D-01
beta-beta T2 = 0.7087546152D-03 E2= -0.3227851291D-02
ANorm= 0.1011527158D+01
E2 = -0.1065930224D+00 EUMP2 = -0.74894106097005D+02
(S**2,0)= 0.20000D+01 (S**2,1)= 0.20000D+01
E(PUHF)= -0.74787513075D+02 E(PMP2)= -0.74894106097D+02
Leave Link 804 at Mon Apr 1 13:41:02 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=828711.
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= 105 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)= 0.14467316D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 5.6921483D-03 conv= 1.00D-05.
RLE energy= -0.1055707621
E3= -0.13421150D-01 EROMP3= -0.74907527247D+02
E4(SDQ)= -0.13699581D-02 ROMP4(SDQ)= -0.74908897205D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.10555993 E(Corr)= -74.893073010
NORM(A)= 0.10112883D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 7.4944961D-02 conv= 1.00D-05.
RLE energy= -0.1064737714
DE(Corr)= -0.11881993 E(CORR)= -74.906333008 Delta=-1.33D-02
NORM(A)= 0.10114857D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 7.0956872D-02 conv= 1.00D-05.
RLE energy= -0.1148352287
DE(Corr)= -0.11896264 E(CORR)= -74.906475719 Delta=-1.43D-04
NORM(A)= 0.10135000D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 3.2272677D-02 conv= 1.00D-05.
RLE energy= -0.1219776253
DE(Corr)= -0.12041341 E(CORR)= -74.907926481 Delta=-1.45D-03
NORM(A)= 0.10154811D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.9941881D-03 conv= 1.00D-05.
RLE energy= -0.1220010065
DE(Corr)= -0.12166467 E(CORR)= -74.909177741 Delta=-1.25D-03
NORM(A)= 0.10154960D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 1.8301123D-03 conv= 1.00D-05.
RLE energy= -0.1216067080
DE(Corr)= -0.12167310 E(CORR)= -74.909186170 Delta=-8.43D-06
NORM(A)= 0.10153816D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 2.0664200D-05 conv= 1.00D-05.
RLE energy= -0.1216054968
DE(Corr)= -0.12160578 E(CORR)= -74.909118852 Delta= 6.73D-05
NORM(A)= 0.10153811D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 3.9745401D-06 conv= 1.00D-05.
RLE energy= -0.1216055297
DE(Corr)= -0.12160553 E(CORR)= -74.909118608 Delta= 2.44D-07
NORM(A)= 0.10153811D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 24
NAB= 8 NAA= 6 NBB= 1.
Norm of the A-vectors is 6.8888348D-07 conv= 1.00D-05.
RLE energy= -0.1216055466
DE(Corr)= -0.12160554 E(CORR)= -74.909118619 Delta=-1.02D-08
NORM(A)= 0.10153811D+01
CI/CC converged in 9 iterations to DelEn=-1.02D-08 Conv= 1.00D-07 ErrA1= 6.89D-07 Conv= 1.00D-05
Largest amplitude= 5.43D-02
Time for triples= 1.91 seconds.
T4(CCSD)= -0.78028988D-03
T5(CCSD)= 0.87887713D-05
CCSD(T)= -0.74909890120D+02
Discarding MO integrals.
Leave Link 913 at Mon Apr 1 13:41:42 2019, MaxMem= 33554432 cpu: 4.6
(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) (?A)
Virtual (?A) (?A) (?A) (A1G) (EG) (T2G) (T2G) (T2G) (EG)
Unable to determine electronic state: an orbital has unidentified symmetry.
Alpha occ. eigenvalues -- -20.70116 -1.39794 -0.69087 -0.69087 -0.59745
Alpha virt. eigenvalues -- 1.06789 1.06789 1.13064 1.32856 2.76919
Alpha virt. eigenvalues -- 2.76919 2.83316 2.83316 2.85441
Molecular Orbital Coefficients:
1 2 3 4 5
(A1G)--O (A1G)--O O O O
Eigenvalues -- -20.70116 -1.39794 -0.69087 -0.69087 -0.59745
1 1 O 1S 0.99738 -0.22961 0.00000 0.00000 0.00000
2 2S 0.01378 0.50848 0.00000 0.00000 0.00000
3 3S -0.00296 0.57285 0.00000 0.00000 0.00000
4 4PX 0.00000 0.00000 0.00000 0.00000 0.70289
5 4PY 0.00000 0.00000 0.67009 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.70289 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000 0.44145
8 5PY 0.00000 0.00000 0.47884 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.44145 0.00000
10 6D 0 -0.00016 -0.00074 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 -0.00029 -0.00129 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
V V V (A1G)--V (EG)--V
Eigenvalues -- 1.06789 1.06789 1.13064 1.32856 2.76919
1 1 O 1S 0.00000 0.00000 0.00000 -0.07759 0.00000
2 2S 0.00000 0.00000 0.00000 1.57311 0.00000
3 3S 0.00000 0.00000 0.00000 -1.53537 0.00000
4 4PX 0.00000 -0.91736 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 -0.94158 0.00000 0.00000
6 4PZ -0.91736 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 1.06805 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 1.05181 0.00000 0.00000
9 5PZ 1.06805 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.00193 0.86603
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 0.00334 -0.50000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
11 12 13 14
(T2G)--V (T2G)--V (T2G)--V (EG)--V
Eigenvalues -- 2.76919 2.83316 2.83316 2.85441
1 1 O 1S 0.00000 0.00000 0.00000 0.00029
2 2S 0.00000 0.00000 0.00000 -0.00530
3 3S 0.00000 0.00000 0.00000 0.00677
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000
6 4PZ 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000
9 5PZ 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00000 0.00000 0.00000 0.50000
11 6D+1 1.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 1.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.86602
14 6D-2 0.00000 0.00000 1.00000 0.00000
Alpha Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04748
2 2S -0.10301 0.25874
3 3S -0.13448 0.29124 0.32816
4 4PX 0.00000 0.00000 0.00000 0.49405
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44902
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.31029 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.32087
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00001 -0.00038 -0.00043 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 0.00001 -0.00066 -0.00074 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.49405
7 5PX 0.00000 0.19487
8 5PY 0.00000 0.00000 0.22929
9 5PZ 0.31029 0.00000 0.00000 0.19487
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
11 12 13 14
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
Beta Density Matrix:
1 2 3 4 5
1 1 O 1S 1.04748
2 2S -0.10301 0.25874
3 3S -0.13448 0.29124 0.32816
4 4PX 0.00000 0.00000 0.00000 0.00000
5 4PY 0.00000 0.00000 0.00000 0.00000 0.44902
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 0.32087
9 5PZ 0.00000 0.00000 0.00000 0.00000 0.00000
10 6D 0 0.00001 -0.00038 -0.00043 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 0.00001 -0.00066 -0.00074 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000 0.00000
6 7 8 9 10
6 4PZ 0.00000
7 5PX 0.00000 0.00000
8 5PY 0.00000 0.00000 0.22929
9 5PZ 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
11 12 13 14
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
Full Mulliken population analysis:
1 2 3 4 5
1 1 O 1S 2.09496
2 2S -0.04639 0.51747
3 3S -0.04944 0.46145 0.65632
4 4PX 0.00000 0.00000 0.00000 0.49405
5 4PY 0.00000 0.00000 0.00000 0.00000 0.89805
6 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000
7 5PX 0.00000 0.00000 0.00000 0.15554 0.00000
8 5PY 0.00000 0.00000 0.00000 0.00000 0.32169
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
6 7 8 9 10
6 4PZ 0.49405
7 5PX 0.00000 0.19487
8 5PY 0.00000 0.00000 0.45858
9 5PZ 0.15554 0.00000 0.00000 0.19487
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
11 12 13 14
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
Gross orbital populations:
Total Alpha Beta Spin
1 1 O 1S 1.99913 0.99957 0.99957 0.00000
2 2S 0.93253 0.46627 0.46627 0.00000
3 3S 1.06833 0.53416 0.53416 0.00000
4 4PX 0.64959 0.64959 0.00000 0.64959
5 4PY 1.21973 0.60987 0.60987 0.00000
6 4PZ 0.64959 0.64959 0.00000 0.64959
7 5PX 0.35041 0.35041 0.00000 0.35041
8 5PY 0.78027 0.39013 0.39013 0.00000
9 5PZ 0.35041 0.35041 0.00000 0.35041
10 6D 0 0.00000 0.00000 0.00000 0.00000
11 6D+1 0.00000 0.00000 0.00000 0.00000
12 6D-1 0.00000 0.00000 0.00000 0.00000
13 6D+2 0.00000 0.00000 0.00000 0.00000
14 6D-2 0.00000 0.00000 0.00000 0.00000
Condensed to atoms (all electrons):
1
1 O 8.000000
Atomic-Atomic Spin Densities.
1
1 O 2.000000
Mulliken charges and spin densities:
1 2
1 O 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 O 0.000000 2.000000
Electronic spatial extent (au): <R**2>= 10.8967
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= -4.5041 YY= -5.6483 ZZ= -4.5041
XY= 0.0000 XZ= 0.0000 YZ= 0.0000
Traceless Quadrupole moment (field-independent basis, Debye-Ang):
XX= 0.3814 YY= -0.7628 ZZ= 0.3814
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= -2.7404 YYYY= -3.9814 ZZZZ= -2.7404 XXXY= 0.0000
XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000
ZZZY= 0.0000 XXYY= -1.1203 XXZZ= -0.9135 YYZZ= -1.1203
XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000
N-N= 0.000000000000D+00 E-N=-1.780637476565D+02 KE= 7.479160320690D+01
Symmetry AG KE= 6.464131927986D+01
Symmetry B1G KE= 1.081951124988D-37
Symmetry B2G KE=-9.950995787064D-54
Symmetry B3G KE= 1.081951124988D-37
Symmetry AU KE= 0.000000000000D+00
Symmetry B1U KE= 2.617188198384D+00
Symmetry B2U KE= 4.915907530271D+00
Symmetry B3U KE= 2.617188198384D+00
Orbital energies and kinetic energies (alpha):
1 2
1 (A1G)--O -20.701163 29.225175
2 (A1G)--O -1.397942 3.095484
3 O -0.690871 2.457954
4 O -0.690871 2.617188
5 O -0.597451 2.617188
6 V 1.067888 3.330893
7 V 1.067888 3.330893
8 V 1.130644 3.490127
9 (A1G)--V 1.328560 3.953355
10 (EG)--V 2.769190 4.147500
11 (T2G)--V 2.769190 4.147500
12 (T2G)--V 2.833163 4.147500
13 (T2G)--V 2.833163 4.147500
14 (EG)--V 2.854412 4.147474
Total kinetic energy from orbitals= 8.002597960367D+01
Isotropic Fermi Contact Couplings
Atom a.u. MegaHertz Gauss 10(-4) cm-1
1 O(17) 0.00000 0.00000 0.00000 0.00000
--------------------------------------------------------
Center ---- Spin Dipole Couplings ----
3XX-RR 3YY-RR 3ZZ-RR
--------------------------------------------------------
1 Atom 1.956213 -3.912426 1.956213
--------------------------------------------------------
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 -3.9124 283.100 101.017 94.432 0.0000 1.0000 0.0000
1 O(17) Bbb 1.9562 -141.550 -50.509 -47.216 1.0000 0.0000 0.0000
Bcc 1.9562 -141.550 -50.509 -47.216 0.0000 0.0000 1.0000
---------------------------------------------------------------------------------
No NMR shielding tensors so no spin-rotation constants.
Leave Link 601 at Mon Apr 1 13:41:42 2019, MaxMem= 33554432 cpu: 0.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l9999.exe)
1\1\GINC-COMPUTE-40-2\SP\ROCCSD(T)-FC\CC-pVDZ\O1(3)\LOOS\01-Apr-2019\0
\\#p ROCCSD(T) cc-pVDZ pop=full gfprint\\G2\\0,3\O\\Version=ES64L-G09R
evD.01\HF=-74.7875131\MP2=-74.8941061\MP3=-74.9075272\PUHF=-74.7875131
\PMP2-0=-74.8941061\MP4SDQ=-74.9088972\CCSD=-74.9091186\CCSD(T)=-74.90
98901\RMSD=2.567e-09\PG=OH [O(O1)]\\@
When I told the people of Northern Ireland that I was
an atheist, a woman in the audience stood up and said,
"Yes, but is it the God of the Catholics or the God
of the Protestants in whom you don't believe?"
-- Quentin Crisp
Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds.
File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 1 Scr= 1
Normal termination of Gaussian 09 at Mon Apr 1 13:41:42 2019.

2453
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1249
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2
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@ -0,0 +1,2 @@
0,1
Be

10
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@ -0,0 +1,10 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,1
Be

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2
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@ -0,0 +1,2 @@
0,3
C

10
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@ -0,0 +1,10 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,3
C

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2
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0,2
Cl

10
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@ -0,0 +1,10 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,2
Cl

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2
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@ -0,0 +1,2 @@
0,2
F

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@ -0,0 +1,10 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,2
F

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2
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@ -0,0 +1,2 @@
0,2
H

10
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@ -0,0 +1,10 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,2
H

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Entering Gaussian System, Link 0=g09
Input=H.inp
Output=H.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42474/Gau-67572.inp" -scrdir="/mnt/beegfs/tmpdir/42474/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 67573.
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
1-Apr-2019
******************************************
%mem=100GB
%nproc=24
Will use up to 24 processors via shared memory.
-------------------------------------------------------------
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
-------------------------------------------------------------
1/38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,6=3,11=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 Mon Apr 1 15:29:07 2019, MaxMem= 13421772800 cpu: 1.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--
G2
--
Symbolic Z-matrix:
Charge = 0 Multiplicity = 2
H
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= 1
AtmWgt= 1.0078250
NucSpn= 1
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 2.7928460
AtZNuc= 1.0000000
Leave Link 101 at Mon Apr 1 15:29:07 2019, MaxMem= 13421772800 cpu: 1.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Stoichiometry H(2)
Framework group OH[O(H)]
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 1 0 0.000000 0.000000 0.000000
---------------------------------------------------------------------
Leave Link 202 at Mon Apr 1 15:29:07 2019, MaxMem= 13421772800 cpu: 0.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
Standard basis: CC-pV5Z (5D, 7F)
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
AO basis set (Overlap normalization):
Atom H1 Shell 1 S 4 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.4020000000D+03 0.5088104278D-02
0.6024000000D+02 0.3948295972D-01
0.1373000000D+02 0.2042718854D+00
0.3905000000D+01 0.8184370745D+00
Atom H1 Shell 2 S 1 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.1283000000D+01 0.1000000000D+01
Atom H1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.4655000000D+00 0.1000000000D+01
Atom H1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.1811000000D+00 0.1000000000D+01
Atom H1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.7279000000D-01 0.1000000000D+01
Atom H1 Shell 6 P 1 bf 6 - 8 0.000000000000 0.000000000000 0.000000000000
0.4516000000D+01 0.1000000000D+01
Atom H1 Shell 7 P 1 bf 9 - 11 0.000000000000 0.000000000000 0.000000000000
0.1712000000D+01 0.1000000000D+01
Atom H1 Shell 8 P 1 bf 12 - 14 0.000000000000 0.000000000000 0.000000000000
0.6490000000D+00 0.1000000000D+01
Atom H1 Shell 9 P 1 bf 15 - 17 0.000000000000 0.000000000000 0.000000000000
0.2460000000D+00 0.1000000000D+01
Atom H1 Shell 10 D 1 bf 18 - 22 0.000000000000 0.000000000000 0.000000000000
0.2950000000D+01 0.1000000000D+01
Atom H1 Shell 11 D 1 bf 23 - 27 0.000000000000 0.000000000000 0.000000000000
0.1206000000D+01 0.1000000000D+01
Atom H1 Shell 12 D 1 bf 28 - 32 0.000000000000 0.000000000000 0.000000000000
0.4930000000D+00 0.1000000000D+01
Atom H1 Shell 13 F 1 bf 33 - 39 0.000000000000 0.000000000000 0.000000000000
0.2506000000D+01 0.1000000000D+01
Atom H1 Shell 14 F 1 bf 40 - 46 0.000000000000 0.000000000000 0.000000000000
0.8750000000D+00 0.1000000000D+01
Atom H1 Shell 15 G 1 bf 47 - 55 0.000000000000 0.000000000000 0.000000000000
0.2358000000D+01 0.1000000000D+01
There are 20 symmetry adapted cartesian basis functions of AG symmetry.
There are 6 symmetry adapted cartesian basis functions of B1G symmetry.
There are 6 symmetry adapted cartesian basis functions of B2G symmetry.
There are 6 symmetry adapted cartesian basis functions of B3G symmetry.
There are 2 symmetry adapted cartesian basis functions of AU symmetry.
There are 10 symmetry adapted cartesian basis functions of B1U symmetry.
There are 10 symmetry adapted cartesian basis functions of B2U symmetry.
There are 10 symmetry adapted cartesian basis functions of B3U symmetry.
There are 14 symmetry adapted basis functions of AG symmetry.
There are 5 symmetry adapted basis functions of B1G symmetry.
There are 5 symmetry adapted basis functions of B2G symmetry.
There are 5 symmetry adapted basis functions of B3G symmetry.
There are 2 symmetry adapted basis functions of AU symmetry.
There are 8 symmetry adapted basis functions of B1U symmetry.
There are 8 symmetry adapted basis functions of B2U symmetry.
There are 8 symmetry adapted basis functions of B3U symmetry.
55 basis functions, 73 primitive gaussians, 70 cartesian basis functions
1 alpha electrons 0 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 Mon Apr 1 15:29:07 2019, MaxMem= 13421772800 cpu: 1.3
(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= 55 RedAO= T EigKep= 4.25D-02 NBF= 14 5 5 5 2 8 8 8
NBsUse= 55 1.00D-06 EigRej= -1.00D+00 NBFU= 14 5 5 5 2 8 8 8
Leave Link 302 at Mon Apr 1 15:29:08 2019, MaxMem= 13421772800 cpu: 5.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Mon Apr 1 15:29:08 2019, MaxMem= 13421772800 cpu: 0.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 7.28D-02 ExpMax= 4.02D+02 ExpMxC= 6.02D+01 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=-0.462711119980148
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G)
Virtual (A1G) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G)
(EG) (EG) (T1U) (T1U) (T1U) (A1G) (?A) (A2U) (?A)
(?A) (?A) (?A) (?A) (EG) (T2G) (T2G) (T2G) (EG)
(T1U) (T1U) (T1U) (?A) (?A) (?A) (A2U) (?A) (?A)
(?A) (A1G) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1G)
(T1G) (T1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U)
(T1U) (T1U)
The electronic state of the initial guess is 2-A1G.
Leave Link 401 at Mon Apr 1 15:29:08 2019, MaxMem= 13421772800 cpu: 7.4
(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=5747604.
IVT= 36155 IEndB= 36155 NGot= 13421772800 MDV= 13421422049
LenX= 13421422049 LenY= 13421416708
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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E=-0.495229241301332
DIIS: error= 1.96D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin=-0.495229241301332 IErMin= 1 ErrMin= 1.96D-02
ErrMax= 1.96D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-03 BMatP= 2.45D-03
IDIUse=3 WtCom= 8.04D-01 WtEn= 1.96D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.342 Goal= None Shift= 0.000
GapD= 0.342 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1.
Damping current iteration by 5.00D-01
RMSDP=2.41D-03 MaxDP=1.02D-01 OVMax= 1.14D-01
Cycle 2 Pass 1 IDiag 1:
E=-0.496592521744181 Delta-E= -0.001363280443 Rises=F Damp=T
DIIS: error= 6.69D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin=-0.496592521744181 IErMin= 2 ErrMin= 6.69D-03
ErrMax= 6.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-04 BMatP= 2.45D-03
IDIUse=3 WtCom= 9.33D-01 WtEn= 6.69D-02
Coeff-Com: -0.330D-01 0.103D+01
Coeff-En: 0.232D+00 0.768D+00
Coeff: -0.153D-01 0.102D+01
Gap= 0.319 Goal= None Shift= 0.000
RMSDP=1.12D-03 MaxDP=6.66D-02 DE=-1.36D-03 OVMax= 6.91D-02
Cycle 3 Pass 1 IDiag 1:
E=-0.498766841237650 Delta-E= -0.002174319493 Rises=F Damp=F
DIIS: error= 7.18D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin=-0.498766841237650 IErMin= 2 ErrMin= 6.69D-03
ErrMax= 7.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.25D-04 BMatP= 3.21D-04
IDIUse=3 WtCom= 1.06D-01 WtEn= 8.94D-01
Coeff-Com: -0.428D+00 0.590D+00 0.838D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.452D-01 0.623D-01 0.983D+00
Gap= 0.328 Goal= None Shift= 0.000
RMSDP=1.85D-03 MaxDP=9.35D-02 DE=-2.17D-03 OVMax= 6.40D-02
Cycle 4 Pass 1 IDiag 1:
E=-0.499919076427818 Delta-E= -0.001152235190 Rises=F Damp=F
DIIS: error= 2.55D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin=-0.499919076427818 IErMin= 4 ErrMin= 2.55D-03
ErrMax= 2.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-05 BMatP= 3.21D-04
IDIUse=3 WtCom= 9.75D-01 WtEn= 2.55D-02
Coeff-Com: -0.203D+00 0.861D-01 0.500D+00 0.617D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.198D+00 0.839D-01 0.487D+00 0.627D+00
Gap= 0.318 Goal= None Shift= 0.000
RMSDP=6.19D-04 MaxDP=3.63D-02 DE=-1.15D-03 OVMax= 1.48D-02
Cycle 5 Pass 1 IDiag 1:
E=-0.499989416733971 Delta-E= -0.000070340306 Rises=F Damp=F
DIIS: error= 4.68D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin=-0.499989416733971 IErMin= 5 ErrMin= 4.68D-04
ErrMax= 4.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-06 BMatP= 5.06D-05
IDIUse=3 WtCom= 9.95D-01 WtEn= 4.68D-03
Coeff-Com: 0.506D-02 0.790D-02-0.907D-01-0.488D-01 0.113D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.503D-02 0.786D-02-0.903D-01-0.486D-01 0.113D+01
Gap= 0.318 Goal= None Shift= 0.000
RMSDP=8.43D-05 MaxDP=4.03D-03 DE=-7.03D-05 OVMax= 3.25D-03
Cycle 6 Pass 1 IDiag 1:
E=-0.499994516125718 Delta-E= -0.000005099392 Rises=F Damp=F
DIIS: error= 3.17D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin=-0.499994516125718 IErMin= 6 ErrMin= 3.17D-05
ErrMax= 3.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.61D-09 BMatP= 2.19D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.384D-02 0.409D-02 0.137D-01-0.372D-03-0.168D+00 0.115D+01
Coeff: -0.384D-02 0.409D-02 0.137D-01-0.372D-03-0.168D+00 0.115D+01
Gap= 0.318 Goal= None Shift= 0.000
RMSDP=9.60D-07 MaxDP=5.50D-05 DE=-5.10D-06 OVMax= 2.96D-05
Cycle 7 Pass 1 IDiag 1:
E=-0.499994520029665 Delta-E= -0.000000003904 Rises=F Damp=F
DIIS: error= 2.66D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin=-0.499994520029665 IErMin= 7 ErrMin= 2.66D-05
ErrMax= 2.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.48D-09 BMatP= 8.61D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.165D-03 0.277D-03-0.806D-03 0.268D-02-0.263D-01-0.713D+00
Coeff-Com: 0.174D+01
Coeff: -0.165D-03 0.277D-03-0.806D-03 0.268D-02-0.263D-01-0.713D+00
Coeff: 0.174D+01
Gap= 0.318 Goal= None Shift= 0.000
RMSDP=4.56D-06 MaxDP=2.16D-04 DE=-3.90D-09 OVMax= 1.79D-04
Cycle 8 Pass 1 IDiag 1:
E=-0.499994535119205 Delta-E= -0.000000015090 Rises=F Damp=F
DIIS: error= 1.37D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin=-0.499994535119205 IErMin= 8 ErrMin= 1.37D-06
ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-11 BMatP= 6.48D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.241D-05-0.425D-05-0.601D-06-0.621D-04 0.432D-03-0.129D-02
Coeff-Com: -0.655D-01 0.107D+01
Coeff: 0.241D-05-0.425D-05-0.601D-06-0.621D-04 0.432D-03-0.129D-02
Coeff: -0.655D-01 0.107D+01
Gap= 0.318 Goal= None Shift= 0.000
RMSDP=2.34D-07 MaxDP=1.05D-05 DE=-1.51D-08 OVMax= 9.80D-06
Cycle 9 Pass 1 IDiag 1:
E=-0.499994535158892 Delta-E= -0.000000000040 Rises=F Damp=F
DIIS: error= 2.56D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin=-0.499994535158892 IErMin= 9 ErrMin= 2.56D-08
ErrMax= 2.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-15 BMatP= 1.72D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.702D-09 0.469D-10 0.104D-07-0.831D-08-0.423D-06 0.344D-04
Coeff-Com: 0.721D-03 0.394D-02 0.995D+00
Coeff: -0.702D-09 0.469D-10 0.104D-07-0.831D-08-0.423D-06 0.344D-04
Coeff: 0.721D-03 0.394D-02 0.995D+00
Gap= 0.318 Goal= None Shift= 0.000
RMSDP=4.51D-09 MaxDP=2.10D-07 DE=-3.97D-11 OVMax= 1.81D-07
SCF Done: E(ROHF) = -0.499994535159 A.U. after 9 cycles
NFock= 9 Conv=0.45D-08 -V/T= 2.0000
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.5000 <S**2>= 0.7500 S= 0.5000
<L.S>= 0.000000000000E+00
KE= 4.999963207042D-01 PE=-9.999908558631D-01 EE= 0.000000000000D+00
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Mon Apr 1 15:29:10 2019, MaxMem= 13421772800 cpu: 48.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
Windowed orbitals will be sorted by symmetry type.
GenMOA: NOpAll= 48 NOp2=8 NOpUse= 48 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
Range of M.O.s used for correlation: 1 55
NBasis= 55 NAE= 1 NBE= 0 NFC= 0 NFV= 0
NROrb= 55 NOA= 1 NOB= 0 NVA= 54 NVB= 55
*** There is no correlation energy for this system ***
Singles contribution to E2= -0.3736970409D-21
Leave Link 801 at Mon Apr 1 15:29:11 2019, MaxMem= 13421772800 cpu: 23.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 13421772800 ITran=4 ISComp=2.
Semi-Direct transformation.
ModeAB= 2 MOrb= 1 LenV= 13421447400
LASXX= 10447 LTotXX= 10447 LenRXX= 10447
LTotAB= 11423 MaxLAS= 136675 LenRXY= 136675
NonZer= 150535 LenScr= 720896 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 868018
MaxDsk= -1 SrtSym= F ITran= 4
DoSDTr: NPSUse= 24
JobTyp=1 Pass 1: I= 1 to 1.
(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 = 0.0000000000D+00 E2= 0.0000000000D+00
alpha-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
beta-beta T2 = 0.0000000000D+00 E2= 0.0000000000D+00
ANorm= 0.1000000000D+01
E2 = -0.3736970409D-21 EUMP2 = -0.49999453515889D+00
Leave Link 804 at Mon Apr 1 15:29:11 2019, MaxMem= 13421772800 cpu: 7.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
CIDS: MDV= 13421772800.
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=5706150.
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= 1540 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
CCSD(T)
=======
Iterations= 50 Convergence= 0.100D-06
Iteration Nr. 1
**********************
Illegal file or unit passed to FileIO.
FileIO: IOper= 2 IFilNo(1)= 0 Len= 0 IPos= 0 Q= 139831079286688
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
defal = F LstWrd = 6356992 FType=2 FMxFil=10000
Number 0 0 0 5 7 15
Base 4428740 4390912 5308416 4128768 4915200 4129208
End 4456448 4420639 6356992 4129208 4915461 4139215
End1 4456448 4420639 6356992 4129208 4915461 4139215
Wr Pntr 4428740 4390912 5308416 4128768 4915200 4139215
Rd Pntr 4429207 4390912 5308416 4129208 4915461 4139215
Length 27708 29727 1048576 440 261 10007
Number 16 25 30 110 201 203
Base 4915461 3997696 4194304 4063232 4128768 4915200
End 4926623 3997750 4194358 4063286 4139215 5051875
End1 4926623 4063232 4259840 4128768 4194304 5111808
Wr Pntr 4915461 3997696 4194358 4063232 4128768 4915200
Rd Pntr 4926623 3997750 4194358 4063232 4128768 4915200
Length 11162 54 54 54 10447 136675
Number 501 502 503 507 508 514
Base 458752 720896 983040 1048576 2621440 2818048
End 459752 725083 983044 1048598 2621470 2819588
End1 524288 786432 1048576 1114112 2686976 2883584
Wr Pntr 458752 720896 983040 1048576 2621440 2818048
Rd Pntr 458752 720896 983040 1048576 2621470 2818048
Length 1000 4187 4 22 30 1540
Number 515 516 517 518 520 521
Base 2752512 2686976 3014656 2949120 2424832 1638400
End 2758672 2691596 3014711 2953740 2424842 1638435
End1 2818048 2752512 3080192 3014656 2490368 1703936
Wr Pntr 2752512 2686976 3014656 2949120 2424832 1638400
Rd Pntr 2752512 2686976 3014656 2949120 2424832 1638400
Length 6160 4620 55 4620 10 35
Number 522 523 524 526 528 530
Base 3145728 3080192 3342336 3407872 3473408 3538944
End 3145838 3080302 3345361 3410897 3474948 3540484
End1 3211264 3145728 3407872 3473408 3538944 3604480
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
Rd Pntr 3145838 3080192 3342336 3407872 3473408 3538944
Length 110 110 3025 3025 1540 1540
Number 532 534 536 538 540 545
Base 3735552 3211264 3801088 3866624 3932160 4456448
End 3737092 3212804 3802628 3868164 3935185 4456476
End1 3801088 3276800 3866624 3932160 3997696 4521984
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4456448
Rd Pntr 3735552 3211264 3802628 3868164 3932160 4456448
Length 1540 1540 1540 1540 3025 28
Number 547 548 549 551 552 559
Base 4587520 4653056 4718592 1376256 1245184 1900544
End 4587630 4659106 4721617 1376294 1245203 1900546
End1 4653056 4718592 4784128 1441792 1310720 1966080
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
Rd Pntr 4587630 4653056 4718592 1376256 1245184 1900544
Length 110 6050 3025 38 19 2
Number 561 562 563 564 565 569
Base 1441792 1179648 3604480 3670016 2162688 4325376
End 1441793 1185754 3604535 3670071 2163408 4325378
End1 1507328 1245184 3670016 3735552 2228224 4390912
Wr Pntr 1441792 1179648 3604480 3670016 2162688 4325376
Rd Pntr 1441792 1179648 3604480 3670016 2162688 4325376
Length 1 6106 55 55 720 2
Number 571 577 579 580 581 582
Base 4427200 2097152 1310720 1769472 1835008 2031616
End 4428740 2097204 1310728 1770472 1836080 2031781
End1 4428740 2162688 1376256 1835008 1900544 2097152
Wr Pntr 4427200 2097152 1310720 1769472 1835008 2031616
Rd Pntr 4427200 2097152 1310720 1769472 1835008 2031616
Length 1540 52 8 1000 1072 165
Number 583 584 598 600 603 605
Base 1966080 2228224 786432 5242880 2490368 2555904
End 1966082 2228230 786434 5243950 2490369 2555905
End1 2031616 2293760 851968 5308416 2555904 2621440
Wr Pntr 1966080 2228224 786432 5242880 2490368 2555904
Rd Pntr 1966080 2228224 786432 5242880 2490368 2555904
Length 2 6 2 1070 1 1
Number 606 607 619 634 670 674
Base 3276800 4521984 2293760 4420639 1703936 1114112
End 3276910 4522094 2293957 4427200 1704229 1114153
End1 3342336 4587520 2359296 4427200 1769472 1179648
Wr Pntr 3276800 4521984 2293760 4420639 1703936 1114112
Rd Pntr 3276800 4521984 2293760 4427200 1703936 1114112
Length 110 110 197 6561 293 41
Number 685 694 695 698 752 760
Base 2883584 4784128 2359296 1572864 4849664 4259840
End 2886609 4784238 2359355 1572870 4849677 4265890
End1 2949120 4849664 2424832 1638400 4915200 4325376
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
Rd Pntr 2883584 4784128 2359296 1572864 4849677 4259840
Length 3025 110 59 6 13 6050
Number 761 989 991 992 993 994
Base 1507328 524288 655360 589824 393216 65536
End 1507329 544288 661922 589833 393416 65566
End1 1572864 589824 720896 655360 458752 131072
Wr Pntr 1507328 524288 655360 589824 393216 65536
Rd Pntr 1507328 524288 655360 589824 393216 65536
Length 1 20000 6562 9 200 30
Number 995 996 997 998 999 1001
Base 327680 196608 262144 131072 851968 5111808
End 327700 196808 262236 131272 954472 5111879
End1 393216 262144 327680 196608 983040 5177344
Wr Pntr 327680 196608 262144 131272 851968 5111808
Rd Pntr 327680 196608 262144 131272 851968 5111808
Length 20 200 92 200 102504 71
Number 2999
Base 5177344
End 5177398
End1 5242880
Wr Pntr 5177398
Rd Pntr 5177398
Length 54
dumping /fiocom/, unit = 2 NFiles = 7 SizExt = 4194304 WInBlk = 65536
defal = F LstWrd = 131072 FType=2 FMxFil=10000
Number 0 508 522 536 538 634
Base 75517 65536 65766 72437 73977 65876
End 131072 65566 65876 73977 75517 72437
End1 131072 65566 65876 73977 75517 72437
Wr Pntr 75517 65536 65766 72437 73977 65876
Rd Pntr 75517 65536 65766 72437 73977 65876
Length 55555 30 110 1540 1540 6561
Number 998
Base 65566
End 65766
End1 65766
Wr Pntr 65566
Rd Pntr 65566
Length 200
dumping /fiocom/, unit = 3 NFiles = 1 SizExt = 524288 WInBlk = 65536
defal = T LstWrd = 131072 FType=2 FMxFil=10000
Number 0
Base 65536
End 131072
End1 131072
Wr Pntr 65536
Rd Pntr 65536
Length 65536
Error termination in NtrErr:
NtrErr Called from FileIO.

2
G09/Small_core/Atoms/v5z/Li.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,2
Li

10
G09/Small_core/Atoms/v5z/Li.inp Normal file
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@ -0,0 +1,10 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,2
Li

5322
G09/Small_core/Atoms/v5z/Li.out Normal file
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File diff suppressed because it is too large Load Diff

2
G09/Small_core/Atoms/v5z/Mg.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,1
Mg

10
G09/Small_core/Atoms/v5z/Mg.inp Normal file
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@ -0,0 +1,10 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,1
Mg

5691
G09/Small_core/Atoms/v5z/Mg.out Normal file
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File diff suppressed because it is too large Load Diff

2
G09/Small_core/Atoms/v5z/N.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,4
N

10
G09/Small_core/Atoms/v5z/N.inp Normal file
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@ -0,0 +1,10 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,4
N

5336
G09/Small_core/Atoms/v5z/N.out Normal file
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File diff suppressed because it is too large Load Diff

2
G09/Small_core/Atoms/v5z/Na.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,2
Na

10
G09/Small_core/Atoms/v5z/Na.inp Normal file
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@ -0,0 +1,10 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,2
Na

5702
G09/Small_core/Atoms/v5z/Na.out Normal file
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File diff suppressed because it is too large Load Diff

2
G09/Small_core/Atoms/v5z/O.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,3
O

10
G09/Small_core/Atoms/v5z/O.inp Normal file
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@ -0,0 +1,10 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,3
O

5354
G09/Small_core/Atoms/v5z/O.out Normal file
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File diff suppressed because it is too large Load Diff

2
G09/Small_core/Atoms/v5z/P.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,4
P

10
G09/Small_core/Atoms/v5z/P.inp Normal file
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@ -0,0 +1,10 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,4
P

5727
G09/Small_core/Atoms/v5z/P.out Normal file
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2
G09/Small_core/Atoms/v5z/S.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,3
S

10
G09/Small_core/Atoms/v5z/S.inp Normal file
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@ -0,0 +1,10 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,3
S

5727
G09/Small_core/Atoms/v5z/S.out Normal file
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2
G09/Small_core/Atoms/v5z/Si.g09_zmat Normal file
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@ -0,0 +1,2 @@
0,3
Si

10
G09/Small_core/Atoms/v5z/Si.inp Normal file
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@ -0,0 +1,10 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,3
Si

5741
G09/Small_core/Atoms/v5z/Si.out Normal file
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6
G09/Small_core/Atoms/v5z/ccsdt_sc_v5z.template Normal file
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@ -0,0 +1,6 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2

8
G09/Small_core/Atoms/v5z/create_ezfio.sh Executable file
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@ -0,0 +1,8 @@
#! /bin/bash
for OUT in $( ls *.out ); do
MOL=${OUT%.*}
qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out
done

19
G09/Small_core/Atoms/v5z/create_input.sh Executable file
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@ -0,0 +1,19 @@
#! /bin/bash
if [ $# != 1 ]
then
echo "Please provide template file"
fi
if [ $# = 1 ]
then
for XYZ in $( ls *.g09_zmat ); do
MOL=${XYZ%.*}
cat $1 ${MOL}.g09_zmat > ${MOL}.inp
echo >> ${MOL}.inp
echo >> ${MOL}.inp
done
fi

15
G09/Small_core/Atoms/v5z/list_atoms Normal file
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@ -0,0 +1,15 @@
list_atom="
Be
Cl
C
F
H
Li
Mg
Na
N
O
P
Si
S
"

10
G09/Small_core/Atoms/v5z/run_g09.sh Executable file
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@ -0,0 +1,10 @@
#! /bin/bash
#SBATCH -p xeonv3 -c 24 -n 1 -N 1
module load g09/d01
for INP in $( ls *.inp ); do
MOL=${INP%.*}
g09 ${MOL}.inp ${MOL}.out
done

8
G09/Small_core/Atoms/v5z/slurm-42184.out Normal file
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@ -0,0 +1,8 @@
Error: segmentation violation
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
rdx 000000000000ac9f, rsp 00007ffd7d23cd68, rbp 00007ffd7d23cd90
rsi 000000000000000b, rdi 000000000000ac9f, r8 00007f3ab83e9740
r9 0000000000000000, r10 00007ffd7d23c7e0, r11 0000000000000202
r12 00007ffd7d23d290, r13 000000000238f520, r14 00000000013c5630
r15 00007f3aa7729570
--- traceback not available

8
G09/Small_core/Atoms/v5z/slurm-42474.out Normal file
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@ -0,0 +1,8 @@
Error: segmentation violation
rax 0000000000000000, rbx 00000000013dc140, rcx ffffffffffffffff
rdx 00000000000107f5, rsp 00007ffd608eb188, rbp 00007ffd608eb1b0
rsi 000000000000000b, rdi 00000000000107f5, r8 00007f45f678d740
r9 0000000000000000, r10 00007ffd608eabe0, r11 0000000000000206
r12 00007ffd608eb6b0, r13 000000000238f520, r14 00000000013c5630
r15 00007f2cf5cf37a0
--- traceback not available

11
G09/Small_core/Molecules/v5z/BeH.inp Normal file
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@ -0,0 +1,11 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,2
Be
H,1,RBEH
RBEH=1.34380733

12295
G09/Small_core/Molecules/v5z/BeH.out Normal file
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5
G09/Small_core/Molecules/v5z/BeH.xyz Normal file
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@ -0,0 +1,5 @@
0,2
Be
H,1,RBEH
RBEH=1.34380733

11
G09/Small_core/Molecules/v5z/Li2.inp Normal file
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@ -0,0 +1,11 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,1
Li
Li,1,R
R=2.72127987

18390
G09/Small_core/Molecules/v5z/Li2.out Normal file
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5
G09/Small_core/Molecules/v5z/Li2.xyz Normal file
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@ -0,0 +1,5 @@
0,1
Li
Li,1,R
R=2.72127987

11
G09/Small_core/Molecules/v5z/LiH.inp Normal file
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@ -0,0 +1,11 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,1
Li
H,1,R
R=1.61452972

12251
G09/Small_core/Molecules/v5z/LiH.out Normal file
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5
G09/Small_core/Molecules/v5z/LiH.xyz Normal file
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@ -0,0 +1,5 @@
0,1
Li
H,1,R
R=1.61452972

11
G09/Small_core/Molecules/v5z/Na2.inp Normal file
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@ -0,0 +1,11 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2
0,1
Na
Na,1,R
R=3.0149584

19875
G09/Small_core/Molecules/v5z/Na2.out Normal file
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File diff suppressed because it is too large Load Diff

5
G09/Small_core/Molecules/v5z/Na2.xyz Normal file
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@ -0,0 +1,5 @@
0,1
Na
Na,1,R
R=3.0149584

6
G09/Small_core/Molecules/v5z/ccsdt_sc_v5z.template Normal file
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@ -0,0 +1,6 @@
%mem=100GB
%nproc=24
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pV5Z pop=full gfprint
G2

8
G09/Small_core/Molecules/v5z/create_ezfio.sh Executable file
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@ -0,0 +1,8 @@
#! /bin/bash
for OUT in $( ls *.out ); do
MOL=${OUT%.*}
qp_convert_output_to_ezfio -o ${MOL} ${MOL}.out
done

17
G09/Small_core/Molecules/v5z/create_input.sh Executable file
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@ -0,0 +1,17 @@
#! /bin/bash
if [ $# != 1 ]
then
echo "Please provide template file"
fi
if [ $# = 1 ]
then
for XYZ in $( ls *.xyz ); do
MOL=${XYZ%.*}
cat $1 ${MOL}.xyz > ${MOL}.inp
done
fi

10
G09/Small_core/Molecules/v5z/run_g09.sh Executable file
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@ -0,0 +1,10 @@
#! /bin/bash
#SBATCH -p xeonv3 -c 24 -n 1 -N 1
module load g09/d01
for INP in $( ls *.inp ); do
MOL=${INP%.*}
g09 ${MOL}.inp ${MOL}.out
done

0
G09/Small_core/Molecules/v5z/slurm-42503.out Normal file
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9
G09/Small_core/Molecules/vqz/BeH.inp Normal file
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@ -0,0 +1,9 @@
#p ROCCSD(T,FreezeInnerNobleGasCore) cc-pVQZ pop=full gfprint
G2
0,2
Be
H,1,RBEH
RBEH=1.34380733

4787
G09/Small_core/Molecules/vqz/BeH.out Normal file
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File diff suppressed because it is too large Load Diff

5
G09/Small_core/Molecules/vqz/BeH.xyz Normal file
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@ -0,0 +1,5 @@
0,2
Be
H,1,RBEH
RBEH=1.34380733

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