loos/Ec
2
0
Fork 0
Code Issues Pull Requests Releases Wiki Activity
273355f82c
Ec/output/MP5/triazine_MP5.out

547 lines
28 KiB
Plaintext
Raw Normal View History

MP5 and CCSD(T)
2020-11-04 09:24:53 +01:00
Entering Gaussian System, Link 0=g09
Input=triazine_MP5.inp
Output=triazine_MP5.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145066/Gau-5343.inp" -scrdir="/mnt/beegfs/tmpdir/1145066/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 5344.
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
3-Nov-2020
******************************************
%nproc=8
Will use up to 8 processors via shared memory.
-------------------------------
#p MP5/cc-pvdz pop=full unit=au
-------------------------------
1/20=1,38=1/1;
2/12=2,17=6,18=5,40=1/2;
3/5=16,11=2,16=1,25=1,30=1,116=2/1,2,3;
4//1;
5/5=2,38=5/2;
8/6=5,10=1/1,4;
9/5=5/16,15;
6/7=3/1;
99/5=1,9=1/99;
Leave Link 1 at Tue Nov 3 16:53:50 2020, MaxMem= 0 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--------
triazine
--------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0. -2.11415 -1.2206
C 0. 0. 2.44121
C 0. 2.11415 -1.2206
N 0. -2.24625 1.29687
N 0. 2.24625 1.29687
N 0. 0. -2.59374
H 0. 3.88297 -2.24183
H 0. -3.88297 -2.24183
H 0. 0. 4.48366
NAtoms= 9 NQM= 9 NQMF= 0 NMMI= 0 NMMIF= 0
NMic= 0 NMicF= 0.
Isotopes and Nuclear Properties:
(Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
in nuclear magnetons)
Atom 1 2 3 4 5 6 7 8 9
IAtWgt= 12 12 12 14 14 14 1 1 1
AtmWgt= 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 2 2 2 1 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 0.0000000 2.0440000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Tue Nov 3 16:53:51 2020, MaxMem= 33554432 cpu: 0.4
(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 -1.118759 -0.645916
2 6 0 0.000000 0.000000 1.291831
3 6 0 0.000000 1.118759 -0.645916
4 7 0 0.000000 -1.188663 0.686275
5 7 0 0.000000 1.188663 0.686275
6 7 0 0.000000 0.000000 -1.372550
7 1 0 0.000000 2.054778 -1.186326
8 1 0 0.000000 -2.054778 -1.186326
9 1 0 0.000000 0.000000 2.372653
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 2.237517 0.000000
3 C 2.237517 2.237517 0.000000
4 N 1.334023 1.334023 2.664381 0.000000
5 N 2.664381 1.334023 1.334023 2.377326 0.000000
6 N 1.334023 2.664381 1.334023 2.377326 2.377326
7 H 3.219220 3.219220 1.080822 3.745203 2.063199
8 H 1.080822 3.219220 3.219220 2.063199 3.745203
9 H 3.219220 1.080822 3.219220 2.063199 2.063199
6 7 8 9
6 N 0.000000
7 H 2.063199 0.000000
8 H 2.063199 4.109555 0.000000
9 H 3.745203 4.109555 4.109555 0.000000
Stoichiometry C3H3N3
Framework group D3H[3C2(N.CH)]
Deg. of freedom 3
Full point group D3H NOp 12
Largest Abelian subgroup C2V NOp 4
Largest concise Abelian subgroup C2 NOp 2
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 1.291831 0.000000
2 6 0 1.118759 -0.645916 0.000000
3 6 0 -1.118759 -0.645916 0.000000
4 7 0 1.188663 0.686275 0.000000
5 7 0 0.000000 -1.372550 0.000000
6 7 0 -1.188663 0.686275 0.000000
7 1 0 -2.054778 -1.186326 0.000000
8 1 0 0.000000 2.372653 0.000000
9 1 0 2.054778 -1.186326 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 6.4692960 6.4692960 3.2346480
Leave Link 202 at Tue Nov 3 16:53:51 2020, MaxMem= 33554432 cpu: 0.3
(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: 12 primitive shells out of 147 were deleted.
There are 45 symmetry adapted cartesian basis functions of A1 symmetry.
There are 11 symmetry adapted cartesian basis functions of A2 symmetry.
There are 33 symmetry adapted cartesian basis functions of B1 symmetry.
There are 16 symmetry adapted cartesian basis functions of B2 symmetry.
There are 41 symmetry adapted basis functions of A1 symmetry.
There are 11 symmetry adapted basis functions of A2 symmetry.
There are 31 symmetry adapted basis functions of B1 symmetry.
There are 16 symmetry adapted basis functions of B2 symmetry.
99 basis functions, 219 primitive gaussians, 105 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 212.1077265237 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= 9 NActive= 9 NUniq= 3 SFac= 4.00D+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 Tue Nov 3 16:53:52 2020, MaxMem= 33554432 cpu: 0.4
(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.
One-electron integral symmetry used in STVInt
NBasis= 99 RedAO= T EigKep= 6.27D-03 NBF= 41 11 31 16
NBsUse= 99 1.00D-06 EigRej= -1.00D+00 NBFU= 41 11 31 16
Leave Link 302 at Tue Nov 3 16:54:26 2020, MaxMem= 33554432 cpu: 33.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Nov 3 16:54:28 2020, MaxMem= 33554432 cpu: 1.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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= -278.881984857295
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Alpha Orbitals:
Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E')
(E') (E') (A2') (A1') (A2") (E') (E') (A1') (E")
(E") (E') (E')
Virtual (E") (E") (A2") (A1') (E') (E') (E') (E') (A1')
(E') (E') (A2') (A2") (E') (E') (A1') (E') (E')
(E") (E") (A2') (A1') (E') (E') (A1') (E") (E")
(E') (E') (A1') (A2") (E') (E') (A2") (A1") (E")
(E") (A2') (E') (E') (E") (E") (A1') (A1') (E')
(E') (A2') (E') (E') (E') (E') (A2") (A1') (E")
(E") (E') (E') (E') (E') (E") (E") (A1') (A2')
(E") (E") (E') (E') (A2") (E') (E') (A1") (A1')
(E') (E') (A2') (E') (E') (A1')
Beta Orbitals:
Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E')
(E') (E') (A2') (A1') (A2") (E') (E') (A1') (E")
(E") (E') (E')
Virtual (E") (E") (A2") (A1') (E') (E') (E') (E') (A1')
(E') (E') (A2') (A2") (E') (E') (A1') (E') (E')
(E") (E") (A2') (A1') (E') (E') (A1') (E") (E")
(E') (E') (A1') (A2") (E') (E') (A2") (A1") (E")
(E") (A2') (E') (E') (E") (E") (A1') (A1') (E')
(E') (A2') (E') (E') (E') (E') (A2") (A1') (E")
(E") (E') (E') (E') (E') (E") (E") (A1') (A2')
(E") (E") (E') (E') (A2") (E') (E') (A1") (A1')
(E') (E') (A2') (E') (E') (A1')
The electronic state of the initial guess is 1-A1'.
Initial guess <Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
Leave Link 401 at Tue Nov 3 16:54:57 2020, MaxMem= 33554432 cpu: 28.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l502.exe)
UHF 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=15530025.
IVT= 53863 IEndB= 53863 NGot= 33554432 MDV= 27068203
LenX= 27068203 LenY= 27056737
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= 4950 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -278.599169043170
DIIS: error= 3.06D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -278.599169043170 IErMin= 1 ErrMin= 3.06D-02
ErrMax= 3.06D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-01 BMatP= 7.46D-01
IDIUse=3 WtCom= 6.94D-01 WtEn= 3.06D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.525 Goal= None Shift= 0.000
Gap= 0.525 Goal= None Shift= 0.000
GapD= 0.525 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=4.47D-03 MaxDP=6.46D-02 OVMax= 8.26D-02
Cycle 2 Pass 1 IDiag 1:
E= -278.707202398900 Delta-E= -0.108033355730 Rises=F Damp=F
DIIS: error= 7.13D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -278.707202398900 IErMin= 2 ErrMin= 7.13D-03
ErrMax= 7.13D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.56D-02 BMatP= 7.46D-01
IDIUse=3 WtCom= 9.29D-01 WtEn= 7.13D-02
Coeff-Com: 0.940D-01 0.906D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.873D-01 0.913D+00
Gap= 0.537 Goal= None Shift= 0.000
Gap= 0.537 Goal= None Shift= 0.000
RMSDP=1.13D-03 MaxDP=1.89D-02 DE=-1.08D-01 OVMax= 2.82D-02
Cycle 3 Pass 1 IDiag 1:
E= -278.715901925053 Delta-E= -0.008699526154 Rises=F Damp=F
DIIS: error= 3.25D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -278.715901925053 IErMin= 3 ErrMin= 3.25D-03
ErrMax= 3.25D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.91D-03 BMatP= 4.56D-02
IDIUse=3 WtCom= 9.67D-01 WtEn= 3.25D-02
Coeff-Com: -0.258D-01 0.237D+00 0.789D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.250D-01 0.229D+00 0.796D+00
Gap= 0.533 Goal= None Shift= 0.000
Gap= 0.533 Goal= None Shift= 0.000
RMSDP=2.75D-04 MaxDP=5.56D-03 DE=-8.70D-03 OVMax= 6.37D-03
Cycle 4 Pass 1 IDiag 1:
E= -278.717242545569 Delta-E= -0.001340620516 Rises=F Damp=F
DIIS: error= 6.25D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -278.717242545569 IErMin= 4 ErrMin= 6.25D-04
ErrMax= 6.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.85D-05 BMatP= 6.91D-03
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.25D-03
Coeff-Com: -0.289D-02-0.966D-02 0.174D-01 0.995D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.287D-02-0.960D-02 0.173D-01 0.995D+00
Gap= 0.533 Goal= None Shift= 0.000
Gap= 0.533 Goal= None Shift= 0.000
RMSDP=7.48D-05 MaxDP=1.51D-03 DE=-1.34D-03 OVMax= 3.19D-03
Cycle 5 Pass 1 IDiag 1:
E= -278.717299084105 Delta-E= -0.000056538535 Rises=F Damp=F
DIIS: error= 2.17D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -278.717299084105 IErMin= 5 ErrMin= 2.17D-04
ErrMax= 2.17D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.77D-05 BMatP= 9.85D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 2.17D-03
Coeff-Com: 0.139D-02-0.159D-01-0.738D-01 0.102D+00 0.987D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.138D-02-0.158D-01-0.736D-01 0.101D+00 0.987D+00
Gap= 0.533 Goal= None Shift= 0.000
Gap= 0.533 Goal= None Shift= 0.000
RMSDP=3.37D-05 MaxDP=5.08D-04 DE=-5.65D-05 OVMax= 1.40D-03
Cycle 6 Pass 1 IDiag 1:
E= -278.717313335750 Delta-E= -0.000014251645 Rises=F Damp=F
DIIS: error= 1.60D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -278.717313335750 IErMin= 6 ErrMin= 1.60D-04
ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.62D-06 BMatP= 2.77D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03
Coeff-Com: 0.298D-03 0.369D-02-0.463D-02-0.793D-01-0.219D+00 0.130D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.297D-03 0.368D-02-0.462D-02-0.791D-01-0.218D+00 0.130D+01
Gap= 0.533 Goal= None Shift= 0.000
Gap= 0.533 Goal= None Shift= 0.000
RMSDP=2.19D-05 MaxDP=4.05D-04 DE=-1.43D-05 OVMax= 1.19D-03
Cycle 7 Pass 1 IDiag 1:
E= -278.717318061825 Delta-E= -0.000004726075 Rises=F Damp=F
DIIS: error= 7.18D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -278.717318061825 IErMin= 7 ErrMin= 7.18D-05
ErrMax= 7.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-06 BMatP= 4.62D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.382D-03 0.190D-02 0.105D-01 0.566D-01-0.133D+00-0.755D+00
Coeff-Com: 0.182D+01
Coeff: -0.382D-03 0.190D-02 0.105D-01 0.566D-01-0.133D+00-0.755D+00
Coeff: 0.182D+01
Gap= 0.533 Goal= None Shift= 0.000
Gap= 0.533 Goal= None Shift= 0.000
RMSDP=1.67D-05 MaxDP=3.09D-04 DE=-4.73D-06 OVMax= 9.24D-04
Cycle 8 Pass 1 IDiag 1:
E= -278.717319371331 Delta-E= -0.000001309506 Rises=F Damp=F
DIIS: error= 7.43D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -278.717319371331 IErMin= 8 ErrMin= 7.43D-06
ErrMax= 7.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-08 BMatP= 1.08D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.137D-03-0.910D-03-0.507D-02-0.131D-01 0.587D-01 0.225D+00
Coeff-Com: -0.698D+00 0.143D+01
Coeff: 0.137D-03-0.910D-03-0.507D-02-0.131D-01 0.587D-01 0.225D+00
Coeff: -0.698D+00 0.143D+01
Gap= 0.533 Goal= None Shift= 0.000
Gap= 0.533 Goal= None Shift= 0.000
RMSDP=2.08D-06 MaxDP=3.17D-05 DE=-1.31D-06 OVMax= 9.76D-05
Cycle 9 Pass 1 IDiag 1:
E= -278.717319389127 Delta-E= -0.000000017796 Rises=F Damp=F
DIIS: error= 6.54D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -278.717319389127 IErMin= 9 ErrMin= 6.54D-07
ErrMax= 6.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-10 BMatP= 2.16D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.326D-04 0.230D-03 0.127D-02 0.306D-02-0.155D-01-0.533D-01
Coeff-Com: 0.174D+00-0.438D+00 0.133D+01
Coeff: -0.326D-04 0.230D-03 0.127D-02 0.306D-02-0.155D-01-0.533D-01
Coeff: 0.174D+00-0.438D+00 0.133D+01
Gap= 0.533 Goal= None Shift= 0.000
Gap= 0.533 Goal= None Shift= 0.000
RMSDP=2.28D-07 MaxDP=2.39D-06 DE=-1.78D-08 OVMax= 7.97D-06
Cycle 10 Pass 1 IDiag 1:
E= -278.717319389289 Delta-E= -0.000000000162 Rises=F Damp=F
DIIS: error= 5.35D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -278.717319389289 IErMin=10 ErrMin= 5.35D-08
ErrMax= 5.35D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-12 BMatP= 2.07D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.567D-05-0.407D-04-0.228D-03-0.525D-03 0.285D-02 0.905D-02
Coeff-Com: -0.310D-01 0.826D-01-0.318D+00 0.126D+01
Coeff: 0.567D-05-0.407D-04-0.228D-03-0.525D-03 0.285D-02 0.905D-02
Coeff: -0.310D-01 0.826D-01-0.318D+00 0.126D+01
Gap= 0.533 Goal= None Shift= 0.000
Gap= 0.533 Goal= None Shift= 0.000
RMSDP=2.55D-08 MaxDP=2.40D-07 DE=-1.62D-10 OVMax= 7.17D-07
Cycle 11 Pass 1 IDiag 1:
E= -278.717319389288 Delta-E= 0.000000000001 Rises=F Damp=F
DIIS: error= 7.66D-09 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=10 EnMin= -278.717319389289 IErMin=11 ErrMin= 7.66D-09
ErrMax= 7.66D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-14 BMatP= 2.33D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.891D-06 0.638D-05 0.365D-04 0.704D-04-0.446D-03-0.129D-02
Coeff-Com: 0.464D-02-0.129D-01 0.545D-01-0.301D+00 0.126D+01
Coeff: -0.891D-06 0.638D-05 0.365D-04 0.704D-04-0.446D-03-0.129D-02
Coeff: 0.464D-02-0.129D-01 0.545D-01-0.301D+00 0.126D+01
Gap= 0.533 Goal= None Shift= 0.000
Gap= 0.533 Goal= None Shift= 0.000
RMSDP=3.52D-09 MaxDP=4.37D-08 DE= 1.48D-12 OVMax= 5.81D-08
SCF Done: E(UHF) = -278.717319389 A.U. after 11 cycles
NFock= 11 Conv=0.35D-08 -V/T= 2.0013
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 2.783547094860D+02 PE=-1.075797213163D+03 EE= 3.066174577640D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Nov 3 17:03:47 2020, MaxMem= 33554432 cpu: 529.9
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
ExpMin= 1.22D-01 ExpMax= 9.05D+03 ExpMxC= 3.09D+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 1.10D-04
Largest core mixing into a valence orbital is 5.18D-05
Largest valence mixing into a core orbital is 1.10D-04
Largest core mixing into a valence orbital is 5.18D-05
Range of M.O.s used for correlation: 7 99
NBasis= 99 NAE= 21 NBE= 21 NFC= 6 NFV= 0
NROrb= 93 NOA= 15 NOB= 15 NVA= 78 NVB= 78
Leave Link 801 at Tue Nov 3 17:03:52 2020, MaxMem= 33554432 cpu: 4.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1.
Semi-Direct transformation.
ModeAB= 4 MOrb= 93 LenV= 33126627
LASXX= 9836646 LTotXX= 9836646 LenRXX= 28942287
LTotAB= 19105641 MaxLAS= 14162040 LenRXY= 0
NonZer= 38778933 LenScr= 58392576 LnRSAI= 28022760
LnScr1= 42598400 LExtra= 0 Total= 157956023
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=1 Pass 1: I= 1 to 93.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Begin second half transformation for I= 20.
Begin second half transformation for I= 30.
Begin second half transformation for I= 40.
Begin second half transformation for I= 50.
Begin second half transformation for I= 60.
Begin second half transformation for I= 70.
Begin second half transformation for I= 80.
Begin second half transformation for I= 90.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 93 LenV= 33126627
LASXX= 9836646 LTotXX= 9836646 LenRXX= 9836646
LTotAB= 0 MaxLAS= 14162040 LenRXY= 0
NonZer= 19673292 LenScr= 30146560 LnRSAI= 28022760
LnScr1= 42598400 LExtra= 0 Total= 110604366
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=2 Pass 1: I= 1 to 93.
Complete sort for first half transformation.
First half transformation complete.
Begin second half transformation for I= 10.
Begin second half transformation for I= 20.
Begin second half transformation for I= 30.
Begin second half transformation for I= 40.
Begin second half transformation for I= 50.
Begin second half transformation for I= 60.
Begin second half transformation for I= 70.
Begin second half transformation for I= 80.
Begin second half transformation for I= 90.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.4193882719D-01 E2= -0.1167736652D+00
alpha-beta T2 = 0.2114392734D+00 E2= -0.6169719519D+00
beta-beta T2 = 0.4193882719D-01 E2= -0.1167736652D+00
ANorm= 0.1138119909D+01
E2 = -0.8505192823D+00 EUMP2 = -0.27956783867157D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.27871731939D+03 E(PMP2)= -0.27956783867D+03
Leave Link 804 at Tue Nov 3 17:56:26 2020, MaxMem= 33554432 cpu: 3153.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l916.exe)
CIDS: MDV= 33554432.
Frozen-core window: NFC= 6 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
Using original routines for 1st iteration, S=F.
Using DO4UQ or CC4UQ for 2nd and later iterations.
MP4(SDTQ)
=========
E(PMP3)= -0.27958091253D+03
MP4(D)= -0.21713223D-01
MP4(S)= -0.10090077D-01
MP4(R+Q)= 0.22546701D-01
Time for triples= 645.23 seconds.
MP4(T)= -0.43868062D-01
E3= -0.13073857D-01 EUMP3= -0.27958091253D+03
E4(DQ)= 0.83347755D-03 UMP4(DQ)= -0.27958007905D+03
E4(SDQ)= -0.92565996D-02 UMP4(SDQ)= -0.27959016913D+03
E4(SDTQ)= -0.53124662D-01 UMP4(SDTQ)= -0.27963403719D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
E(VAR1)= -0.27938402351D+03 E(CISD,4)= -0.27936154309D+03
Largest amplitude= 6.54D-02
S**2, projected HF & approx projected MPn energies after annihilation of
unwanted spin states (see manual for definitions):
spins (S**2,0) (S**2,1) PUHF PMP2 PMP3 PMP4
annihilated
s+1 0.00000 0.00000 -278.717319 -279.567839 -279.580913 -279.634037
s+1,s+2 0.00000 0.00000 -278.717319 -279.567839 -279.580913 -279.634037
s+1 to s+3 0.00000 0.00000 -278.717319 -279.567839 -279.580913 -279.634037
s+1 to s+4 0.00000 0.00000 -278.717319 -279.567839 -279.580913 -279.634037
s+1 to s+5 0.00000 0.00000 -278.717319
s+1 to s+6 0.00000 0.00000 -278.717319
Leave Link 916 at Tue Nov 3 18:10:36 2020, MaxMem= 33554432 cpu: 849.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l915.exe)
UMP5: MDV= 33554432.
Frozen-core window: NFC= 6 NFV= 0.
IFCWin=0 IBDFC=1 NFBD= 0 0 NFCmp= 0 0 NFFFC= 0 0
MP5
===
Saving the triples amplitudes on disk, using 807066260 words of disk space.
Time for triples= 2842.34 seconds.
Disk space used for TT scratch files : 1601613000 words
E5TTaaa = 0.24627453D-04
Memory failure in Transp: NI= 78 NJ= 20533500 MDV= 33554246.
Error termination via Lnk1e in /share/apps/gaussian/g09d01/nehalem/g09/l915.exe at Wed Nov 4 02:14:39 2020.
Job cpu time: 0 days 9 hours 20 minutes 48.1 seconds.
File lengths (MBytes): RWF= 43758 Int= 0 D2E= 0 Chk= 1 Scr= 1
Reference in New Issue Copy Permalink