665 lines
37 KiB
Plaintext
665 lines
37 KiB
Plaintext
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/42970/Gau-13543.inp" -scrdir="/mnt/beegfs/tmpdir/42970/"
|
|
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 13544.
|
|
|
|
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
|
|
4-Apr-2019
|
|
******************************************
|
|
-----------------------------------------
|
|
#p ROCCSD(T) aug-cc-pVQZ pop=full gfprint
|
|
-----------------------------------------
|
|
1/38=1/1;
|
|
2/12=2,17=6,18=5,40=1/2;
|
|
3/5=16,6=2,7=10,11=2,16=1,24=100,25=1,30=1,116=101/1,2,3;
|
|
4//1;
|
|
5/5=2,38=5/2;
|
|
8/5=-1,6=4,9=120000,10=1/1,4;
|
|
9/5=7,14=2/13;
|
|
6/7=3/1;
|
|
99/5=1,9=1/99;
|
|
Leave Link 1 at Thu Apr 4 10:18:15 2019, MaxMem= 0 cpu: 0.1
|
|
(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 Thu Apr 4 10:18:15 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 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 Thu Apr 4 10:18:15 2019, MaxMem= 33554432 cpu: 0.0
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l301.exe)
|
|
Standard basis: Aug-CC-pVQZ (5D, 7F)
|
|
Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F.
|
|
Ernie: 19 primitive shells out of 83 were deleted.
|
|
AO basis set (Overlap normalization):
|
|
Atom Na1 Shell 1 S 14 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
|
|
0.1224000000D+07 0.4792154615D-05
|
|
0.1832000000D+06 0.3726449110D-04
|
|
0.4170000000D+05 0.1959625193D-03
|
|
0.1181000000D+05 0.8272533864D-03
|
|
0.3853000000D+04 0.3004534110D-02
|
|
0.1391000000D+04 0.9709681090D-02
|
|
0.5425000000D+03 0.2825320047D-01
|
|
0.2249000000D+03 0.7325825461D-01
|
|
0.9793000000D+02 0.1630236825D+00
|
|
0.4431000000D+02 0.2889714955D+00
|
|
0.2065000000D+02 0.3472702117D+00
|
|
0.9729000000D+01 0.2072685447D+00
|
|
0.4228000000D+01 0.3243841434D-01
|
|
0.1969000000D+01 -0.2078943327D-02
|
|
Atom Na1 Shell 2 S 10 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
|
|
0.1391000000D+04 -0.1292936994D-04
|
|
0.5425000000D+03 -0.1569396951D-03
|
|
0.2249000000D+03 -0.1036932547D-02
|
|
0.9793000000D+02 -0.5664146644D-02
|
|
0.4431000000D+02 -0.2308541221D-01
|
|
0.2065000000D+02 -0.6971154192D-01
|
|
0.9729000000D+01 -0.8872047596D-01
|
|
0.4228000000D+01 0.1294285087D+00
|
|
0.1969000000D+01 0.4857555646D+00
|
|
0.8890000000D+00 0.5097058170D+00
|
|
Atom Na1 Shell 3 S 8 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
|
|
0.2249000000D+03 -0.6495730902D-04
|
|
0.4431000000D+02 -0.4938264843D-03
|
|
0.2065000000D+02 0.7905361298D-03
|
|
0.9729000000D+01 0.4544575310D-03
|
|
0.4228000000D+01 -0.3389220819D-02
|
|
0.1969000000D+01 -0.6468630557D-01
|
|
0.8890000000D+00 -0.2384808502D+00
|
|
0.3964000000D+00 -0.7327577487D+00
|
|
Atom Na1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
|
|
0.6993000000D-01 0.1000000000D+01
|
|
Atom Na1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
|
|
0.3289000000D-01 0.1000000000D+01
|
|
Atom Na1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
|
|
0.1612000000D-01 0.1000000000D+01
|
|
Atom Na1 Shell 7 S 1 bf 7 - 7 0.000000000000 0.000000000000 0.000000000000
|
|
0.5891080000D-02 0.1000000000D+01
|
|
Atom Na1 Shell 8 P 8 bf 8 - 10 0.000000000000 0.000000000000 0.000000000000
|
|
0.4134000000D+03 0.9089668641D-03
|
|
0.9798000000D+02 0.7423195038D-02
|
|
0.3137000000D+02 0.3576976302D-01
|
|
0.1162000000D+02 0.1185485157D+00
|
|
0.4671000000D+01 0.2614016144D+00
|
|
0.1918000000D+01 0.3782175436D+00
|
|
0.7775000000D+00 0.3336340335D+00
|
|
0.3013000000D+00 0.1179636479D+00
|
|
Atom Na1 Shell 9 P 7 bf 11 - 13 0.000000000000 0.000000000000 0.000000000000
|
|
0.3137000000D+02 -0.5013659002D-03
|
|
0.1162000000D+02 -0.9915860749D-02
|
|
0.4671000000D+01 -0.3270899287D-01
|
|
0.1918000000D+01 -0.7693337050D-01
|
|
0.7775000000D+00 -0.2098547354D+00
|
|
0.3013000000D+00 -0.1513205067D+01
|
|
0.2275000000D+00 0.2482583570D+01
|
|
Atom Na1 Shell 10 P 1 bf 14 - 16 0.000000000000 0.000000000000 0.000000000000
|
|
0.7527000000D-01 0.1000000000D+01
|
|
Atom Na1 Shell 11 P 1 bf 17 - 19 0.000000000000 0.000000000000 0.000000000000
|
|
0.3126000000D-01 0.1000000000D+01
|
|
Atom Na1 Shell 12 P 1 bf 20 - 22 0.000000000000 0.000000000000 0.000000000000
|
|
0.1342000000D-01 0.1000000000D+01
|
|
Atom Na1 Shell 13 P 1 bf 23 - 25 0.000000000000 0.000000000000 0.000000000000
|
|
0.5891080000D-02 0.1000000000D+01
|
|
Atom Na1 Shell 14 D 1 bf 26 - 30 0.000000000000 0.000000000000 0.000000000000
|
|
0.1538000000D+00 0.1000000000D+01
|
|
Atom Na1 Shell 15 D 1 bf 31 - 35 0.000000000000 0.000000000000 0.000000000000
|
|
0.8650000000D-01 0.1000000000D+01
|
|
Atom Na1 Shell 16 D 1 bf 36 - 40 0.000000000000 0.000000000000 0.000000000000
|
|
0.4870000000D-01 0.1000000000D+01
|
|
Atom Na1 Shell 17 D 1 bf 41 - 45 0.000000000000 0.000000000000 0.000000000000
|
|
0.1994138000D-01 0.1000000000D+01
|
|
Atom Na1 Shell 18 F 1 bf 46 - 52 0.000000000000 0.000000000000 0.000000000000
|
|
0.1912000000D+00 0.1000000000D+01
|
|
Atom Na1 Shell 19 F 1 bf 53 - 59 0.000000000000 0.000000000000 0.000000000000
|
|
0.1036000000D+00 0.1000000000D+01
|
|
Atom Na1 Shell 20 F 1 bf 60 - 66 0.000000000000 0.000000000000 0.000000000000
|
|
0.4713673000D-01 0.1000000000D+01
|
|
Atom Na1 Shell 21 G 1 bf 67 - 75 0.000000000000 0.000000000000 0.000000000000
|
|
0.1722000000D+00 0.1000000000D+01
|
|
Atom Na1 Shell 22 G 1 bf 76 - 84 0.000000000000 0.000000000000 0.000000000000
|
|
0.8707306000D-01 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 3 symmetry adapted cartesian basis functions of AU symmetry.
|
|
There are 15 symmetry adapted cartesian basis functions of B1U symmetry.
|
|
There are 15 symmetry adapted cartesian basis functions of B2U symmetry.
|
|
There are 15 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 3 symmetry adapted basis functions of AU symmetry.
|
|
There are 12 symmetry adapted basis functions of B1U symmetry.
|
|
There are 12 symmetry adapted basis functions of B2U symmetry.
|
|
There are 12 symmetry adapted basis functions of B3U symmetry.
|
|
84 basis functions, 177 primitive gaussians, 109 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 Thu Apr 4 10:18:15 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= 84 RedAO= T EigKep= 1.70D-02 NBF= 21 8 8 8 3 12 12 12
|
|
NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 21 8 8 8 3 12 12 12
|
|
Leave Link 302 at Thu Apr 4 10:18:16 2019, MaxMem= 33554432 cpu: 0.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
|
|
DipDrv: MaxL=1.
|
|
Leave Link 303 at Thu Apr 4 10:18:16 2019, MaxMem= 33554432 cpu: 0.1
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
|
|
ExpMin= 5.89D-03 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= -161.636079308246
|
|
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) (A1G) (T1U) (T1U) (T1U)
|
|
(T2G) (T2G) (T2G) (EG) (EG) (T1G) (T1G) (T1G)
|
|
(T2G) (T2G) (T2G) (EG) (EG) (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) (A1G)
|
|
The electronic state of the initial guess is 2-A1G.
|
|
Leave Link 401 at Thu Apr 4 10:18:17 2019, MaxMem= 33554432 cpu: 0.4
|
|
(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=11022052.
|
|
IVT= 56671 IEndB= 56671 NGot= 33554432 MDV= 31853654
|
|
LenX= 31853654 LenY= 31841332
|
|
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= 3570 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
|
|
Petite list used in FoFCou.
|
|
|
|
Cycle 1 Pass 1 IDiag 1:
|
|
E= -161.846041077565
|
|
DIIS: error= 5.05D-02 at cycle 1 NSaved= 1.
|
|
NSaved= 1 IEnMin= 1 EnMin= -161.846041077565 IErMin= 1 ErrMin= 5.05D-02
|
|
ErrMax= 5.05D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-02 BMatP= 3.30D-02
|
|
IDIUse=3 WtCom= 4.95D-01 WtEn= 5.05D-01
|
|
Coeff-Com: 0.100D+01
|
|
Coeff-En: 0.100D+01
|
|
Coeff: 0.100D+01
|
|
Gap= 0.073 Goal= None Shift= 0.000
|
|
GapD= 0.073 DampG=0.500 DampE=0.500 DampFc=0.2500 IDamp=-1.
|
|
Damping current iteration by 2.50D-01
|
|
RMSDP=1.54D-03 MaxDP=7.53D-02 OVMax= 2.33D-02
|
|
|
|
Cycle 2 Pass 1 IDiag 1:
|
|
E= -161.849127237208 Delta-E= -0.003086159643 Rises=F Damp=T
|
|
DIIS: error= 3.78D-02 at cycle 2 NSaved= 2.
|
|
NSaved= 2 IEnMin= 2 EnMin= -161.849127237208 IErMin= 2 ErrMin= 3.78D-02
|
|
ErrMax= 3.78D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-02 BMatP= 3.30D-02
|
|
IDIUse=3 WtCom= 6.22D-01 WtEn= 3.78D-01
|
|
Coeff-Com: -0.298D+01 0.398D+01
|
|
Coeff-En: 0.000D+00 0.100D+01
|
|
Coeff: -0.186D+01 0.286D+01
|
|
Gap= 0.060 Goal= None Shift= 0.000
|
|
RMSDP=1.41D-03 MaxDP=5.54D-02 DE=-3.09D-03 OVMax= 4.97D-02
|
|
|
|
Cycle 3 Pass 1 IDiag 1:
|
|
E= -161.858412786035 Delta-E= -0.009285548827 Rises=F Damp=F
|
|
DIIS: error= 3.00D-03 at cycle 3 NSaved= 3.
|
|
NSaved= 3 IEnMin= 3 EnMin= -161.858412786035 IErMin= 3 ErrMin= 3.00D-03
|
|
ErrMax= 3.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-05 BMatP= 1.86D-02
|
|
IDIUse=3 WtCom= 9.70D-01 WtEn= 3.00D-02
|
|
Coeff-Com: -0.153D+01 0.204D+01 0.492D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.149D+01 0.198D+01 0.508D+00
|
|
Gap= 0.060 Goal= None Shift= 0.000
|
|
RMSDP=7.31D-04 MaxDP=2.97D-02 DE=-9.29D-03 OVMax= 3.13D-02
|
|
|
|
Cycle 4 Pass 1 IDiag 1:
|
|
E= -161.858644151647 Delta-E= -0.000231365612 Rises=F Damp=F
|
|
DIIS: error= 1.15D-03 at cycle 4 NSaved= 4.
|
|
NSaved= 4 IEnMin= 4 EnMin= -161.858644151647 IErMin= 4 ErrMin= 1.15D-03
|
|
ErrMax= 1.15D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-05 BMatP= 6.24D-05
|
|
IDIUse=3 WtCom= 9.88D-01 WtEn= 1.15D-02
|
|
Coeff-Com: -0.140D+00 0.183D+00-0.441D+00 0.140D+01
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.138D+00 0.181D+00-0.436D+00 0.139D+01
|
|
Gap= 0.060 Goal= None Shift= 0.000
|
|
RMSDP=8.97D-04 MaxDP=7.50D-02 DE=-2.31D-04 OVMax= 9.15D-03
|
|
|
|
Cycle 5 Pass 1 IDiag 1:
|
|
E= -161.858666020210 Delta-E= -0.000021868563 Rises=F Damp=F
|
|
DIIS: error= 4.17D-04 at cycle 5 NSaved= 5.
|
|
NSaved= 5 IEnMin= 5 EnMin= -161.858666020210 IErMin= 5 ErrMin= 4.17D-04
|
|
ErrMax= 4.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-06 BMatP= 1.07D-05
|
|
IDIUse=3 WtCom= 9.96D-01 WtEn= 4.17D-03
|
|
Coeff-Com: -0.883D-01 0.118D+00-0.254D+00 0.391D+00 0.833D+00
|
|
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
|
|
Coeff: -0.879D-01 0.117D+00-0.253D+00 0.389D+00 0.834D+00
|
|
Gap= 0.060 Goal= None Shift= 0.000
|
|
RMSDP=3.53D-04 MaxDP=1.90D-02 DE=-2.19D-05 OVMax= 7.92D-03
|
|
|
|
Cycle 6 Pass 1 IDiag 1:
|
|
E= -161.858676408367 Delta-E= -0.000010388157 Rises=F Damp=F
|
|
DIIS: error= 7.72D-05 at cycle 6 NSaved= 6.
|
|
NSaved= 6 IEnMin= 6 EnMin= -161.858676408367 IErMin= 6 ErrMin= 7.72D-05
|
|
ErrMax= 7.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-08 BMatP= 1.65D-06
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.182D-01 0.244D-01-0.794D-03-0.692D-01-0.140D-01 0.108D+01
|
|
Coeff: -0.182D-01 0.244D-01-0.794D-03-0.692D-01-0.140D-01 0.108D+01
|
|
Gap= 0.060 Goal= None Shift= 0.000
|
|
RMSDP=3.91D-05 MaxDP=3.72D-03 DE=-1.04D-05 OVMax= 9.04D-04
|
|
|
|
Cycle 7 Pass 1 IDiag 1:
|
|
E= -161.858676607810 Delta-E= -0.000000199443 Rises=F Damp=F
|
|
DIIS: error= 1.37D-05 at cycle 7 NSaved= 7.
|
|
NSaved= 7 IEnMin= 7 EnMin= -161.858676607810 IErMin= 7 ErrMin= 1.37D-05
|
|
ErrMax= 1.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 4.94D-08
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.585D-03 0.786D-03-0.729D-03-0.476D-02-0.348D-02-0.768D-01
|
|
Coeff-Com: 0.109D+01
|
|
Coeff: -0.585D-03 0.786D-03-0.729D-03-0.476D-02-0.348D-02-0.768D-01
|
|
Coeff: 0.109D+01
|
|
Gap= 0.060 Goal= None Shift= 0.000
|
|
RMSDP=5.99D-06 MaxDP=5.68D-04 DE=-1.99D-07 OVMax= 1.83D-04
|
|
|
|
Cycle 8 Pass 1 IDiag 1:
|
|
E= -161.858676613579 Delta-E= -0.000000005768 Rises=F Damp=F
|
|
DIIS: error= 3.61D-07 at cycle 8 NSaved= 8.
|
|
NSaved= 8 IEnMin= 8 EnMin= -161.858676613579 IErMin= 8 ErrMin= 3.61D-07
|
|
ErrMax= 3.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.62D-13 BMatP= 1.40D-09
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.944D-04 0.127D-03 0.105D-03-0.136D-03 0.137D-03 0.180D-01
|
|
Coeff-Com: -0.147D+00 0.113D+01
|
|
Coeff: -0.944D-04 0.127D-03 0.105D-03-0.136D-03 0.137D-03 0.180D-01
|
|
Coeff: -0.147D+00 0.113D+01
|
|
Gap= 0.060 Goal= None Shift= 0.000
|
|
RMSDP=9.60D-08 MaxDP=8.86D-06 DE=-5.77D-09 OVMax= 3.72D-06
|
|
|
|
Cycle 9 Pass 1 IDiag 1:
|
|
E= -161.858676613582 Delta-E= -0.000000000004 Rises=F Damp=F
|
|
DIIS: error= 7.62D-08 at cycle 9 NSaved= 9.
|
|
NSaved= 9 IEnMin= 9 EnMin= -161.858676613582 IErMin= 9 ErrMin= 7.62D-08
|
|
ErrMax= 7.62D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.99D-14 BMatP= 9.62D-13
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: -0.719D-05 0.958D-05-0.220D-04-0.100D-04 0.526D-05-0.133D-02
|
|
Coeff-Com: 0.108D-01-0.152D+00 0.114D+01
|
|
Coeff: -0.719D-05 0.958D-05-0.220D-04-0.100D-04 0.526D-05-0.133D-02
|
|
Coeff: 0.108D-01-0.152D+00 0.114D+01
|
|
Gap= 0.060 Goal= None Shift= 0.000
|
|
RMSDP=3.00D-08 MaxDP=2.83D-06 DE=-3.58D-12 OVMax= 1.01D-06
|
|
|
|
Cycle 10 Pass 1 IDiag 1:
|
|
E= -161.858676613583 Delta-E= 0.000000000000 Rises=F Damp=F
|
|
DIIS: error= 5.24D-09 at cycle 10 NSaved= 10.
|
|
NSaved=10 IEnMin=10 EnMin= -161.858676613583 IErMin=10 ErrMin= 5.24D-09
|
|
ErrMax= 5.24D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-16 BMatP= 3.99D-14
|
|
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
|
|
Coeff-Com: 0.384D-06-0.513D-06 0.113D-05-0.373D-05-0.290D-05 0.132D-04
|
|
Coeff-Com: 0.336D-04 0.259D-02-0.774D-01 0.107D+01
|
|
Coeff: 0.384D-06-0.513D-06 0.113D-05-0.373D-05-0.290D-05 0.132D-04
|
|
Coeff: 0.336D-04 0.259D-02-0.774D-01 0.107D+01
|
|
Gap= 0.060 Goal= None Shift= 0.000
|
|
RMSDP=2.58D-09 MaxDP=2.47D-07 DE=-3.69D-13 OVMax= 6.31D-08
|
|
|
|
SCF Done: E(ROHF) = -161.858676614 A.U. after 10 cycles
|
|
NFock= 10 Conv=0.26D-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= 1.618577401001D+02 PE=-3.897327638365D+02 EE= 6.601634712282D+01
|
|
Annihilation of the first spin contaminant:
|
|
S**2 before annihilation 0.7500, after 0.7500
|
|
Leave Link 502 at Thu Apr 4 10:18:24 2019, MaxMem= 33554432 cpu: 5.5
|
|
(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= 5.89D-03 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
|
|
Largest valence mixing into a core orbital is 2.43D-04
|
|
Largest core mixing into a valence orbital is 6.78D-05
|
|
Range of M.O.s used for correlation: 6 84
|
|
NBasis= 84 NAE= 6 NBE= 5 NFC= 5 NFV= 0
|
|
NROrb= 79 NOA= 1 NOB= 0 NVA= 78 NVB= 79
|
|
*** There is no correlation energy for this system ***
|
|
Singles contribution to E2= -0.2263607305D-11
|
|
Leave Link 801 at Thu Apr 4 10:18:27 2019, MaxMem= 33554432 cpu: 2.7
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
|
|
Open-shell transformation, MDV= 33554432 ITran=4 ISComp=2.
|
|
Semi-Direct transformation.
|
|
ModeAB= 2 MOrb= 1 LenV= 33091996
|
|
LASXX= 30954 LTotXX= 30954 LenRXX= 30954
|
|
LTotAB= 32878 MaxLAS= 473605 LenRXY= 473605
|
|
NonZer= 507022 LenScr= 1441792 LnRSAI= 0
|
|
LnScr1= 0 LExtra= 0 Total= 1946351
|
|
MaxDsk= -1 SrtSym= F ITran= 4
|
|
DoSDTr: NPSUse= 1
|
|
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 = -0.2263607305D-11 EUMP2 = -0.16185867661358D+03
|
|
Leave Link 804 at Thu Apr 4 10:18:40 2019, MaxMem= 33554432 cpu: 11.3
|
|
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l913.exe)
|
|
CIDS: MDV= 33554432.
|
|
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=10901256.
|
|
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= 3570 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= 140041602502632
|
|
|
|
|
|
dumping /fiocom/, unit = 1 NFiles = 85 SizExt = 4194304 WInBlk = 65536
|
|
defal = F LstWrd = 7405568 FType=2 FMxFil=10000
|
|
|
|
Number 0 0 0 5 7 15
|
|
Base 4562955 4521984 5636096 4128768 4915200 4129656
|
|
End 4587520 4544469 7405568 4129656 4915702 4159722
|
|
End1 4587520 4544469 7405568 4129656 4915702 4159722
|
|
Wr Pntr 4562955 4521984 5636096 4128768 4915200 4159722
|
|
Rd Pntr 4563843 4521984 5636096 4129656 4915702 4159722
|
|
Length 24565 22485 1769472 888 502 30066
|
|
|
|
Number 16 25 30 110 201 203
|
|
Base 4915702 3997696 4194304 4063232 4128768 4915200
|
|
End 4948078 3997774 4194382 4063310 4159722 5388805
|
|
End1 4948078 4063232 4259840 4128768 4194304 5439488
|
|
Wr Pntr 4915702 3997696 4194382 4063232 4128768 4915200
|
|
Rd Pntr 4948078 3997774 4194382 4063232 4128768 4915200
|
|
Length 32376 78 78 78 30954 473605
|
|
|
|
Number 501 502 503 507 508 514
|
|
Base 458752 720896 983040 1048576 2621440 2818048
|
|
End 459752 725127 983044 1048598 2621470 2821618
|
|
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 4231 4 22 30 3570
|
|
|
|
Number 515 516 517 518 520 521
|
|
Base 2752512 2686976 3014656 2949120 2424832 1638400
|
|
End 2766792 2697686 3014740 2959830 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 14280 10710 84 10710 10 35
|
|
|
|
Number 522 523 524 526 528 530
|
|
Base 3145728 3080192 3342336 3407872 3473408 3538944
|
|
End 3145896 3080360 3349392 3414928 3476978 3542514
|
|
End1 3211264 3145728 3407872 3473408 3538944 3604480
|
|
Wr Pntr 3145728 3080192 3342336 3407872 3473408 3538944
|
|
Rd Pntr 3145896 3080192 3342336 3407872 3473408 3538944
|
|
Length 168 168 7056 7056 3570 3570
|
|
|
|
Number 532 534 536 538 540 545
|
|
Base 3735552 3211264 3801088 3866624 3932160 4390912
|
|
End 3739122 3214834 3804658 3870194 3939216 4390940
|
|
End1 3801088 3276800 3866624 3932160 3997696 4456448
|
|
Wr Pntr 3735552 3211264 3801088 3866624 3932160 4390912
|
|
Rd Pntr 3735552 3211264 3804658 3870194 3932160 4390912
|
|
Length 3570 3570 3570 3570 7056 28
|
|
|
|
Number 547 548 549 551 552 559
|
|
Base 4587520 4653056 4718592 1376256 1245184 1900544
|
|
End 4587688 4666328 4724833 1376294 1245205 1900546
|
|
End1 4653056 4718592 4784128 1441792 1310720 1966080
|
|
Wr Pntr 4587520 4653056 4718592 1376256 1245184 1900544
|
|
Rd Pntr 4587678 4653056 4718592 1376256 1245184 1900544
|
|
Length 168 13272 6241 38 21 2
|
|
|
|
Number 561 562 563 564 565 569
|
|
Base 1441792 1179648 3604480 3670016 2162688 4325376
|
|
End 1441793 1185754 3604564 3670100 2163744 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 84 84 1056 2
|
|
|
|
Number 571 577 579 580 581 582
|
|
Base 4559385 2097152 1310720 1769472 1835008 2031616
|
|
End 4562955 2097204 1310728 1771016 1836624 2031868
|
|
End1 4562955 2162688 1376256 1835008 1900544 2097152
|
|
Wr Pntr 4559385 2097152 1310720 1769472 1835008 2031616
|
|
Rd Pntr 4559385 2097152 1310720 1769472 1835008 2031616
|
|
Length 3570 52 8 1544 1616 252
|
|
|
|
Number 583 584 598 600 603 605
|
|
Base 1966080 2228224 786432 5570560 2490368 2555904
|
|
End 1966082 2228230 786434 5571630 2490369 2555905
|
|
End1 2031616 2293760 851968 5636096 2555904 2621440
|
|
Wr Pntr 1966080 2228224 786432 5570560 2490368 2555904
|
|
Rd Pntr 1966080 2228224 786432 5570560 2490368 2555904
|
|
Length 2 6 2 1070 1 1
|
|
|
|
Number 606 607 619 634 670 674
|
|
Base 3276800 4456448 2293760 4544469 1703936 1114112
|
|
End 3276968 4456606 2293957 4559385 1704464 1114153
|
|
End1 3342336 4521984 2359296 4559385 1769472 1179648
|
|
Wr Pntr 3276800 4456448 2293760 4544469 1703936 1114112
|
|
Rd Pntr 3276800 4456448 2293760 4559385 1703936 1114112
|
|
Length 168 158 197 14916 528 41
|
|
|
|
Number 685 694 695 698 752 760
|
|
Base 2883584 4784128 2359296 1572864 4849664 4259840
|
|
End 2890640 4784286 2359355 1572870 4849682 4273952
|
|
End1 2949120 4849664 2424832 1638400 4915200 4325376
|
|
Wr Pntr 2883584 4784128 2359296 1572864 4849664 4259840
|
|
Rd Pntr 2883584 4784128 2359296 1572864 4849682 4259840
|
|
Length 7056 158 59 6 18 14112
|
|
|
|
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 5439488
|
|
End 327700 196808 262236 131272 954472 5439559
|
|
End1 393216 262144 327680 196608 983040 5505024
|
|
Wr Pntr 327680 196608 262144 131272 851968 5439488
|
|
Rd Pntr 327680 196608 262144 131272 851968 5439488
|
|
Length 20 200 92 200 102504 71
|
|
|
|
Number 2999
|
|
Base 5505024
|
|
End 5505102
|
|
End1 5570560
|
|
Wr Pntr 5505102
|
|
Rd Pntr 5505102
|
|
Length 78
|
|
|
|
|
|
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 87990 65536 65766 80850 84420 65934
|
|
End 131072 65566 65934 84420 87990 80850
|
|
End1 131072 65566 65934 84420 87990 80850
|
|
Wr Pntr 87990 65536 65766 80850 84420 65934
|
|
Rd Pntr 87990 65536 65766 80850 84420 65934
|
|
Length 43082 30 168 3570 3570 14916
|
|
|
|
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.
|