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srDFT_G2/G09/F2/F_v5z.out

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atoms
2019-04-01 13:29:55 +02:00
Entering Gaussian System, Link 0=g09
Input=F_v5z.inp
Output=F_v5z.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/42437/Gau-40884.inp" -scrdir="/mnt/beegfs/tmpdir/42437/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 40885.
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-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 13:19:02 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 13:19:02 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 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 13:19:03 2019, MaxMem= 33554432 cpu: 0.0
(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: 4 primitive shells out of 42 were deleted.
AO basis set (Overlap normalization):
Atom F1 Shell 1 S 9 bf 1 - 1 0.000000000000 0.000000000000 0.000000000000
0.2114000000D+06 0.4605822685D-04
0.3166000000D+05 0.3525048277D-03
0.7202000000D+04 0.1868892251D-02
0.2040000000D+04 0.7803531909D-02
0.6664000000D+03 0.2767040468D-01
0.2420000000D+03 0.8285532884D-01
0.9553000000D+02 0.2054285749D+00
0.4023000000D+02 0.3788492487D+00
0.1772000000D+02 0.4150473070D+00
Atom F1 Shell 2 S 7 bf 2 - 2 0.000000000000 0.000000000000 0.000000000000
0.2040000000D+04 -0.5245735565D-04
0.6664000000D+03 -0.3031187592D-03
0.2420000000D+03 -0.2995108843D-02
0.9553000000D+02 -0.1654697417D-01
0.4023000000D+02 -0.8659899077D-01
0.1772000000D+02 -0.3005950507D+00
0.8005000000D+01 -0.6468624761D+00
Atom F1 Shell 3 S 1 bf 3 - 3 0.000000000000 0.000000000000 0.000000000000
0.3538000000D+01 0.1000000000D+01
Atom F1 Shell 4 S 1 bf 4 - 4 0.000000000000 0.000000000000 0.000000000000
0.1458000000D+01 0.1000000000D+01
Atom F1 Shell 5 S 1 bf 5 - 5 0.000000000000 0.000000000000 0.000000000000
0.5887000000D+00 0.1000000000D+01
Atom F1 Shell 6 S 1 bf 6 - 6 0.000000000000 0.000000000000 0.000000000000
0.2324000000D+00 0.1000000000D+01
Atom F1 Shell 7 P 4 bf 7 - 9 0.000000000000 0.000000000000 0.000000000000
0.2419000000D+03 0.6360842762D-02
0.5717000000D+02 0.5112797166D-01
0.1813000000D+02 0.2415342769D+00
0.6624000000D+01 0.7857672218D+00
Atom F1 Shell 8 P 1 bf 10 - 12 0.000000000000 0.000000000000 0.000000000000
0.2622000000D+01 0.1000000000D+01
Atom F1 Shell 9 P 1 bf 13 - 15 0.000000000000 0.000000000000 0.000000000000
0.1057000000D+01 0.1000000000D+01
Atom F1 Shell 10 P 1 bf 16 - 18 0.000000000000 0.000000000000 0.000000000000
0.4176000000D+00 0.1000000000D+01
Atom F1 Shell 11 P 1 bf 19 - 21 0.000000000000 0.000000000000 0.000000000000
0.1574000000D+00 0.1000000000D+01
Atom F1 Shell 12 D 1 bf 22 - 26 0.000000000000 0.000000000000 0.000000000000
0.7760000000D+01 0.1000000000D+01
Atom F1 Shell 13 D 1 bf 27 - 31 0.000000000000 0.000000000000 0.000000000000
0.3032000000D+01 0.1000000000D+01
Atom F1 Shell 14 D 1 bf 32 - 36 0.000000000000 0.000000000000 0.000000000000
0.1185000000D+01 0.1000000000D+01
Atom F1 Shell 15 D 1 bf 37 - 41 0.000000000000 0.000000000000 0.000000000000
0.4630000000D+00 0.1000000000D+01
Atom F1 Shell 16 F 1 bf 42 - 48 0.000000000000 0.000000000000 0.000000000000
0.5398000000D+01 0.1000000000D+01
Atom F1 Shell 17 F 1 bf 49 - 55 0.000000000000 0.000000000000 0.000000000000
0.2078000000D+01 0.1000000000D+01
Atom F1 Shell 18 F 1 bf 56 - 62 0.000000000000 0.000000000000 0.000000000000
0.8000000000D+00 0.1000000000D+01
Atom F1 Shell 19 G 1 bf 63 - 71 0.000000000000 0.000000000000 0.000000000000
0.4338000000D+01 0.1000000000D+01
Atom F1 Shell 20 G 1 bf 72 - 80 0.000000000000 0.000000000000 0.000000000000
0.1513000000D+01 0.1000000000D+01
Atom F1 Shell 21 H 1 bf 81 - 91 0.000000000000 0.000000000000 0.000000000000
0.2995000000D+01 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, 149 primitive gaussians, 126 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 13:19:03 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= 91 RedAO= T EigKep= 2.20D-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 13:19:03 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 13:19:03 2019, MaxMem= 33554432 cpu: 0.1
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.57D-01 ExpMax= 2.11D+05 ExpMxC= 6.66D+02 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= -99.2738379037268
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Occupied (A1G) (A1G) (T1U) (T1U) (T1U)
Virtual (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG)
(EG) (T1U) (T1U) (T1U) (?A) (?A) (?A) (?A) (?A)
(A2U) (?A) (A1G) (EG) (EG) (T2G) (T2G) (T2G) (T1U)
(T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G) (T2G)
(T1G) (T1G) (T1G) (?A) (?A) (?A) (A2U) (?A) (?A)
(?A) (EG) (EG) (T2G) (T2G) (T2G) (A1G) (T1U) (T1U)
(T1U) (T1U) (T1U) (T1U) (T2U) (T2U) (T2U) (EU)
(EU) (T1U) (T1U) (T1U) (A1G) (EG) (EG) (T2G) (T2G)
(T2G) (T1G) (T1G) (T1G) (?A) (?A) (?A) (?A) (A2U)
(?A) (?A) (EG) (EG) (T2G) (T2G) (T2G) (A1G)
Leave Link 401 at Mon Apr 1 13:19:04 2019, MaxMem= 33554432 cpu: 0.5
(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=25331683.
IVT= 68819 IEndB= 68819 NGot= 33554432 MDV= 31245575
LenX= 31245575 LenY= 31229258
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:
Density matrix breaks symmetry, PCut= 1.00D-04
Density has only Abelian symmetry.
E= -99.3950924308603
DIIS: error= 8.72D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -99.3950924308603 IErMin= 1 ErrMin= 8.72D-02
ErrMax= 8.72D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-01 BMatP= 1.26D-01
IDIUse=3 WtCom= 1.28D-01 WtEn= 8.72D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.691 Goal= None Shift= 0.000
GapD= 0.691 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=1.01D-03 MaxDP=3.64D-02 OVMax= 8.64D-02
Cycle 2 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.4096707209622 Delta-E= -0.014578290102 Rises=F Damp=F
DIIS: error= 1.31D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -99.4096707209622 IErMin= 2 ErrMin= 1.31D-02
ErrMax= 1.31D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-03 BMatP= 1.26D-01
IDIUse=3 WtCom= 8.69D-01 WtEn= 1.31D-01
Coeff-Com: 0.194D-03 0.100D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.169D-03 0.100D+01
Gap= 0.641 Goal= None Shift= 0.000
RMSDP=4.67D-04 MaxDP=2.20D-02 DE=-1.46D-02 OVMax= 4.16D-02
Cycle 3 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.4106621445726 Delta-E= -0.000991423610 Rises=F Damp=F
DIIS: error= 8.87D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -99.4106621445726 IErMin= 3 ErrMin= 8.87D-03
ErrMax= 8.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.37D-04 BMatP= 2.98D-03
IDIUse=3 WtCom= 9.11D-01 WtEn= 8.87D-02
Coeff-Com: -0.215D-01 0.361D+00 0.661D+00
Coeff-En: 0.000D+00 0.252D+00 0.748D+00
Coeff: -0.196D-01 0.351D+00 0.669D+00
Gap= 0.659 Goal= None Shift= 0.000
RMSDP=1.73D-04 MaxDP=8.21D-03 DE=-9.91D-04 OVMax= 1.60D-02
Cycle 4 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.4111696762539 Delta-E= -0.000507531681 Rises=F Damp=F
DIIS: error= 3.22D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -99.4111696762539 IErMin= 4 ErrMin= 3.22D-04
ErrMax= 3.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-06 BMatP= 9.37D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.22D-03
Coeff-Com: 0.263D-02-0.570D-01-0.722D-01 0.113D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.262D-02-0.568D-01-0.720D-01 0.113D+01
Gap= 0.658 Goal= None Shift= 0.000
RMSDP=7.78D-06 MaxDP=2.70D-04 DE=-5.08D-04 OVMax= 2.41D-04
Cycle 5 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.4111704609090 Delta-E= -0.000000784655 Rises=F Damp=F
DIIS: error= 5.65D-05 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -99.4111704609090 IErMin= 5 ErrMin= 5.65D-05
ErrMax= 5.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.89D-08 BMatP= 1.33D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.687D-03-0.133D-01-0.187D-01 0.157D+00 0.875D+00
Coeff: 0.687D-03-0.133D-01-0.187D-01 0.157D+00 0.875D+00
Gap= 0.658 Goal= None Shift= 0.000
RMSDP=2.02D-06 MaxDP=1.26D-04 DE=-7.85D-07 OVMax= 1.28D-04
Cycle 6 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.4111704808967 Delta-E= -0.000000019988 Rises=F Damp=F
DIIS: error= 9.04D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -99.4111704808967 IErMin= 6 ErrMin= 9.04D-06
ErrMax= 9.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.17D-10 BMatP= 2.89D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.468D-04 0.117D-02 0.728D-03-0.280D-01-0.313D-01 0.106D+01
Coeff: -0.468D-04 0.117D-02 0.728D-03-0.280D-01-0.313D-01 0.106D+01
Gap= 0.658 Goal= None Shift= 0.000
RMSDP=2.02D-07 MaxDP=8.78D-06 DE=-2.00D-08 OVMax= 1.76D-05
Cycle 7 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.4111704814085 Delta-E= -0.000000000512 Rises=F Damp=F
DIIS: error= 1.16D-06 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -99.4111704814085 IErMin= 7 ErrMin= 1.16D-06
ErrMax= 1.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-11 BMatP= 6.17D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.245D-05-0.839D-04-0.559D-04 0.384D-02-0.102D-01-0.178D+00
Coeff-Com: 0.118D+01
Coeff: 0.245D-05-0.839D-04-0.559D-04 0.384D-02-0.102D-01-0.178D+00
Coeff: 0.118D+01
Gap= 0.658 Goal= None Shift= 0.000
RMSDP=3.40D-08 MaxDP=8.81D-07 DE=-5.12D-10 OVMax= 1.57D-06
Cycle 8 Pass 1 IDiag 1:
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
E= -99.4111704814187 Delta-E= -0.000000000010 Rises=F Damp=F
DIIS: error= 3.93D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -99.4111704814187 IErMin= 8 ErrMin= 3.93D-08
ErrMax= 3.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-14 BMatP= 1.34D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.267D-06-0.513D-05-0.541D-05 0.389D-04 0.136D-03 0.242D-02
Coeff-Com: -0.755D-01 0.107D+01
Coeff: 0.267D-06-0.513D-05-0.541D-05 0.389D-04 0.136D-03 0.242D-02
Coeff: -0.755D-01 0.107D+01
Gap= 0.658 Goal= None Shift= 0.000
RMSDP=2.47D-09 MaxDP=7.35D-08 DE=-1.02D-11 OVMax= 7.72D-08
Density matrix breaks symmetry, PCut= 1.00D-07
Density has only Abelian symmetry.
SCF Done: E(ROHF) = -99.4111704814 A.U. after 8 cycles
NFock= 8 Conv=0.25D-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= 9.941129368962D+01 PE=-2.386655127517D+02 EE= 3.984304858071D+01
Annihilation of the first spin contaminant:
S**2 before annihilation 0.7500, after 0.7500
Leave Link 502 at Mon Apr 1 13:19:11 2019, MaxMem= 33554432 cpu: 6.6
(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= 1.57D-01 ExpMax= 2.11D+05 ExpMxC= 6.66D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 9.57D-05
Largest core mixing into a valence orbital is 1.41D-05
Largest valence mixing into a core orbital is 1.12D-04
Largest core mixing into a valence orbital is 3.07D-05
Range of M.O.s used for correlation: 2 91
NBasis= 91 NAE= 5 NBE= 4 NFC= 1 NFV= 0
NROrb= 90 NOA= 4 NOB= 3 NVA= 86 NVB= 87
Singles contribution to E2= -0.3548864933D-02
Leave Link 801 at Mon Apr 1 13:19:15 2019, MaxMem= 33554432 cpu: 4.2
(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= 33025568
LASXX= 177067 LTotXX= 177067 LenRXX= 177067
LTotAB= 184967 MaxLAS= 2880360 LenRXY= 2880360
NonZer= 3107160 LenScr= 5242880 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 8300307
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= 33025568
LASXX= 133809 LTotXX= 133809 LenRXX= 2160270
LTotAB= 127449 MaxLAS= 2160270 LenRXY= 127449
NonZer= 2330370 LenScr= 3932160 LnRSAI= 0
LnScr1= 0 LExtra= 0 Total= 6219879
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 = 0.5568938582D-02 E2= -0.3598445155D-01
alpha-beta T2 = 0.2571914827D-01 E2= -0.1793322220D+00
beta-beta T2 = 0.2789380218D-02 E2= -0.1713499289D-01
ANorm= 0.1017354576D+01
E2 = -0.2360005314D+00 EUMP2 = -0.99647171012783D+02
(S**2,0)= 0.75000D+00 (S**2,1)= 0.75000D+00
E(PUHF)= -0.99411170481D+02 E(PMP2)= -0.99647171013D+02
Leave Link 804 at Mon Apr 1 13:19:35 2019, MaxMem= 33554432 cpu: 17.9
(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=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
**********************
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)= 0.10826338D-01
Maximum subspace dimension= 5
Norm of the A-vectors is 1.5029007D-02 conv= 1.00D-05.
RLE energy= -0.2331929537
E3= -0.79957937D-02 EROMP3= -0.99655166806D+02
E4(SDQ)= -0.15976853D-03 ROMP4(SDQ)= -0.99655326575D+02
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
DE(Corr)= -0.23315813 E(Corr)= -99.644328611
NORM(A)= 0.10167836D+01
Iteration Nr. 2
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 8.3940501D-02 conv= 1.00D-05.
RLE energy= -0.2347323283
DE(Corr)= -0.24102027 E(CORR)= -99.652190755 Delta=-7.86D-03
NORM(A)= 0.10170630D+01
Iteration Nr. 3
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 7.1209564D-02 conv= 1.00D-05.
RLE energy= -0.2379164735
DE(Corr)= -0.24151903 E(CORR)= -99.652689512 Delta=-4.99D-04
NORM(A)= 0.10178143D+01
Iteration Nr. 4
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 5.0113162D-02 conv= 1.00D-05.
RLE energy= -0.2486549990
DE(Corr)= -0.24234595 E(CORR)= -99.653516433 Delta=-8.27D-04
NORM(A)= 0.10212837D+01
Iteration Nr. 5
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 3.3391310D-02 conv= 1.00D-05.
RLE energy= -0.2433017416
DE(Corr)= -0.24555473 E(CORR)= -99.656725214 Delta=-3.21D-03
NORM(A)= 0.10194518D+01
Iteration Nr. 6
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 7.8360051D-03 conv= 1.00D-05.
RLE energy= -0.2442815360
DE(Corr)= -0.24398526 E(CORR)= -99.655155738 Delta= 1.57D-03
NORM(A)= 0.10197838D+01
Iteration Nr. 7
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.6928044D-04 conv= 1.00D-05.
RLE energy= -0.2442790466
DE(Corr)= -0.24428027 E(CORR)= -99.655450747 Delta=-2.95D-04
NORM(A)= 0.10197826D+01
Iteration Nr. 8
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 7.0724208D-05 conv= 1.00D-05.
RLE energy= -0.2442797945
DE(Corr)= -0.24428010 E(CORR)= -99.655450585 Delta= 1.63D-07
NORM(A)= 0.10197815D+01
Iteration Nr. 9
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 2.2912464D-05 conv= 1.00D-05.
RLE energy= -0.2442797017
DE(Corr)= -0.24427960 E(CORR)= -99.655450083 Delta= 5.01D-07
NORM(A)= 0.10197815D+01
Iteration Nr. 10
**********************
DD1Dir will call FoFMem 1 times, MxPair= 34
NAB= 12 NAA= 6 NBB= 3.
Norm of the A-vectors is 7.1410827D-06 conv= 1.00D-05.
RLE energy= -0.2442797407
DE(Corr)= -0.24427967 E(CORR)= -99.655450152 Delta=-6.94D-08
NORM(A)= 0.10197816D+01
CI/CC converged in 10 iterations to DelEn=-6.94D-08 Conv= 1.00D-07 ErrA1= 7.14D-06 Conv= 1.00D-05
Largest amplitude= 2.41D-02
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