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srDFT_G2/G09/Mixed_core/Atoms/v5z/Na.out

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G09/Large_core/Atoms/v5z
2019-04-01 14:49:14 +02:00
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.
Reference in New Issue Copy Permalink