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MP5 and CCSD(T)

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This commit is contained in:
Pierre-Francois Loos 2020-11-04 09:24:53 +01:00
parent c9b5d4a455
commit 60fecd136f
50 changed files with 104031 additions and 0 deletions
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20
output/CCSDT/benzene_CCSDT.inp Normal file
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%nproc=8
#p CCSD(T)/cc-pvdz pop=full unit=au
benzene
0 1
C 0.00000000 2.63144965 0.00000000
C -2.27890225 1.31572483 0.00000000
C -2.27890225 -1.31572483 0.00000000
C 0.00000000 -2.63144965 0.00000000
C 2.27890225 -1.31572483 0.00000000
C 2.27890225 1.31572483 0.00000000
H -4.04725813 2.33668557 0.00000000
H -4.04725813 -2.33668557 0.00000000
H -0.00000000 -4.67337115 0.00000000
H 4.04725813 -2.33668557 0.00000000
H 4.04725813 2.33668557 0.00000000
H 0.00000000 4.67337115 0.00000000

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output/CCSDT/cyclopentadiene_CCSDT.inp Normal file
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%nproc=8
#p CCSD(T)/cc-pvdz pop=full unit=au
cyclopentadiene
0 1
C 0.00000000 0.00000000 -2.33113051
C 0.00000000 2.22209092 -0.56871188
C 0.00000000 -2.22209092 -0.56871188
C 0.00000000 1.38514451 1.83772922
C 0.00000000 -1.38514451 1.83772922
H 1.66130504 0.00000000 -3.56414299
H -1.66130504 0.00000000 -3.56414299
H 0.00000000 4.16550405 -1.18116624
H 0.00000000 -4.16550405 -1.18116624
H 0.00000000 2.54514584 3.51352303
H 0.00000000 -2.54514584 3.51352303

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%nproc=8
#p CCSD(T)/cc-pvdz pop=full unit=au
furan
0 1
C 0.00000000 2.06365826 -0.60051250
C 0.00000000 -2.06365826 -0.60051250
C 0.00000000 1.35348578 1.86336416
C 0.00000000 -1.35348578 1.86336416
O 0.00000000 0.00000000 -2.13945332
H 0.00000000 3.86337287 -1.53765695
H 0.00000000 -3.86337287 -1.53765695
H 0.00000000 2.59168789 3.47168051
H 0.00000000 -2.59168789 3.47168051

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%nproc=8
#p CCSD(T)/cc-pvdz pop=full unit=au
imidazole
0 1
C 0.41662795 2.06006259 0.00000000
C -1.52618386 -1.62343163 0.00000000
C 1.04160471 -1.93007427 0.00000000
N -1.90345764 0.94914956 0.00000000
N 2.24215443 0.38083431 0.00000000
H 0.65501634 4.07748278 0.00000000
H -3.57500545 1.84103166 0.00000000
H -3.06363894 -2.94559167 0.00000000
H 2.08673940 -3.67001102 0.00000000

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%nproc=8
#p CCSD(T)/cc-pvdz pop=full unit=au
pyrazine
0 1
C 0.00000000 2.13188686 1.31510863
C 0.00000000 -2.13188686 1.31510863
C 0.00000000 2.13188686 -1.31510863
C 0.00000000 -2.13188686 -1.31510863
N 0.00000000 0.00000000 2.66620111
N 0.00000000 0.00000000 -2.66620111
H 0.00000000 3.88751412 2.35234226
H 0.00000000 -3.88751412 2.35234226
H 0.00000000 3.88751412 -2.35234226
H 0.00000000 -3.88751412 -2.35234226

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%nproc=8
#p CCSD(T)/cc-pvdz pop=full unit=au
pyridazine
0 1
C 0.00000000 1.30150855 -2.31552865
C 0.00000000 -1.30150855 -2.31552865
C 0.00000000 2.49271907 0.03513416
C 0.00000000 -2.49271907 0.03513416
N 0.00000000 1.26228251 2.23104685
N 0.00000000 -1.26228251 2.23104685
H 0.00000000 4.52804172 0.19299731
H 0.00000000 -4.52804172 0.19299731
H 0.00000000 2.39011496 -4.03967703
H 0.00000000 -2.39011496 -4.03967703

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%nproc=8
#p CCSD(T)/cc-pvdz pop=full unit=au
pyridine
0 1
C 0.00000000 0.00000000 -2.66451139
C 0.00000000 2.25494985 -1.32069889
C 0.00000000 -2.25494985 -1.32069889
C 0.00000000 2.15398594 1.30669632
C 0.00000000 -2.15398594 1.30669632
N 0.00000000 0.00000000 2.62778932
H 0.00000000 0.00000000 -4.70641516
H 0.00000000 4.05768507 -2.27625442
H 0.00000000 -4.05768507 -2.27625442
H 0.00000000 3.88059079 2.40341581
H 0.00000000 -3.88059079 2.40341581

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%nproc=8
#p CCSD(T)/cc-pvdz pop=full unit=au
pyrimidine
0 1
C 0.00000000 0.00000000 2.41518350
C 0.00000000 -0.00000000 -2.60410885
C 0.00000000 2.23272561 -1.22869402
C 0.00000000 -2.23272561 -1.22869402
N 0.00000000 2.26214196 1.29619742
N 0.00000000 -2.26214196 1.29619742
H 0.00000000 0.00000000 4.45780256
H 0.00000000 0.00000000 -4.64120942
H 0.00000000 4.05149341 -2.16351748
H 0.00000000 -4.05149341 -2.16351748

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%nproc=8
#p CCSD(T)/cc-pvdz pop=full unit=au
pyrrole
0 1
C 0.00000000 2.11924634 0.62676569
C 0.00000000 -2.11924634 0.62676569
C 0.00000000 1.34568862 -1.85506908
C 0.00000000 -1.34568862 -1.85506908
N 0.00000000 0.00000000 2.10934391
H 0.00000000 0.00000000 4.00257355
H 0.00000000 3.97648410 1.44830201
H 0.00000000 -3.97648410 1.44830201
H 0.00000000 2.56726559 -3.47837232
H 0.00000000 -2.56726559 -3.47837232

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#! /bin/bash
#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1
module load g09/d01
g09 $1.inp $1.out

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%nproc=8
#p CCSD(T)/cc-pvdz pop=full unit=au
tetrazine
0 1
C 0.00000000 0.00000000 2.38208164
C 0.00000000 0.00000000 -2.38208164
N 2.25673244 0.00000000 1.24973261
N -2.25673244 0.00000000 1.24973261
N 2.25673244 0.00000000 -1.24973261
N -2.25673244 0.00000000 -1.24973261
H 0.00000000 0.00000000 4.41850901
H 0.00000000 0.00000000 -4.41850901

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output/CCSDT/thiophene_CCSDT.inp Normal file
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%nproc=8
#p CCSD(T)/cc-pvdz pop=full unit=au
thiophene
0 1
C 0.00000000 2.33342542 -0.09858421
C 0.00000000 -2.33342542 -0.09858421
C 0.00000000 1.34371718 -2.48297725
C 0.00000000 -1.34371718 -2.48297725
S 0.00000000 0.00000000 2.17250692
H 0.00000000 4.29028016 0.44577296
H 0.00000000 -4.29028016 0.44577296
H 0.00000000 2.48760051 -4.16768392
H 0.00000000 -2.48760051 -4.16768392

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16
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%nproc=8
#p CCSD(T)/cc-pvdz pop=full unit=au
triazine
0 1
C 0.00000000 -2.11414732 -1.22060353
C 0.00000000 0.00000000 2.44120705
C 0.00000000 2.11414732 -1.22060353
N 0.00000000 -2.24624733 1.29687150
N 0.00000000 2.24624733 1.29687150
N 0.00000000 0.00000000 -2.59374300
H 0.00000000 3.88296710 -2.24183210
H 0.00000000 -3.88296710 -2.24183210
H 0.00000000 0.00000000 4.48366420

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20
output/MP5/benzene_MP5.inp Normal file
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%nproc=8
#p MP5/cc-pvdz pop=full unit=au
benzene
0 1
C 0.00000000 2.63144965 0.00000000
C -2.27890225 1.31572483 0.00000000
C -2.27890225 -1.31572483 0.00000000
C 0.00000000 -2.63144965 0.00000000
C 2.27890225 -1.31572483 0.00000000
C 2.27890225 1.31572483 0.00000000
H -4.04725813 2.33668557 0.00000000
H -4.04725813 -2.33668557 0.00000000
H -0.00000000 -4.67337115 0.00000000
H 4.04725813 -2.33668557 0.00000000
H 4.04725813 2.33668557 0.00000000
H 0.00000000 4.67337115 0.00000000

566
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Entering Gaussian System, Link 0=g09
Input=benzene_MP5.inp
Output=benzene_MP5.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145060/Gau-6356.inp" -scrdir="/mnt/beegfs/tmpdir/1145060/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6357.
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 16:53:22 2020, MaxMem= 0 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
-------
benzene
-------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0. 2.63145 0.
C -2.2789 1.31572 0.
C -2.2789 -1.31572 0.
C 0. -2.63145 0.
C 2.2789 -1.31572 0.
C 2.2789 1.31572 0.
H -4.04726 2.33669 0.
H -4.04726 -2.33669 0.
H 0. -4.67337 0.
H 4.04726 -2.33669 0.
H 4.04726 2.33669 0.
H 0. 4.67337 0.
NAtoms= 12 NQM= 12 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 10
IAtWgt= 12 12 12 12 12 12 1 1 1 1
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 0 0 1 1 1 1
AtZEff= 0.0000000 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Atom 11 12
IAtWgt= 1 1
AtmWgt= 1.0078250 1.0078250
NucSpn= 1 1
AtZEff= 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000
NMagM= 2.7928460 2.7928460
AtZNuc= 1.0000000 1.0000000
Leave Link 101 at Tue Nov 3 16:53:23 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 1.392503 0.000000
2 6 0 -1.205943 0.696252 0.000000
3 6 0 -1.205943 -0.696252 0.000000
4 6 0 0.000000 -1.392503 0.000000
5 6 0 1.205943 -0.696252 0.000000
6 6 0 1.205943 0.696252 0.000000
7 1 0 -2.141717 1.236521 0.000000
8 1 0 -2.141717 -1.236521 0.000000
9 1 0 0.000000 -2.473041 0.000000
10 1 0 2.141717 -1.236521 0.000000
11 1 0 2.141717 1.236521 0.000000
12 1 0 0.000000 2.473041 0.000000
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.392503 0.000000
3 C 2.411886 1.392503 0.000000
4 C 2.785006 2.411886 1.392503 0.000000
5 C 2.411886 2.785006 2.411886 1.392503 0.000000
6 C 1.392503 2.411886 2.785006 2.411886 1.392503
7 H 2.147389 1.080538 2.147389 3.390976 3.865545
8 H 3.390976 2.147389 1.080538 2.147389 3.390976
9 H 3.865545 3.390976 2.147389 1.080538 2.147389
10 H 3.390976 3.865545 3.390976 2.147389 1.080538
11 H 2.147389 3.390976 3.865545 3.390976 2.147389
12 H 1.080538 2.147389 3.390976 3.865545 3.390976
6 7 8 9 10
6 C 0.000000
7 H 3.390976 0.000000
8 H 3.865545 2.473041 0.000000
9 H 3.390976 4.283434 2.473041 0.000000
10 H 2.147389 4.946083 4.283434 2.473041 0.000000
11 H 1.080538 4.283434 4.946083 4.283434 2.473041
12 H 2.147389 2.473041 4.283434 4.946083 4.283434
11 12
11 H 0.000000
12 H 2.473041 0.000000
Stoichiometry C6H6
Framework group D6H[3C2'(HC.CH)]
Deg. of freedom 2
Full point group D6H NOp 24
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup D2 NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 1.392503 0.000000
2 6 0 1.205943 0.696252 0.000000
3 6 0 1.205943 -0.696252 0.000000
4 6 0 0.000000 -1.392503 0.000000
5 6 0 -1.205943 -0.696252 0.000000
6 6 0 -1.205943 0.696252 0.000000
7 1 0 2.141717 1.236521 0.000000
8 1 0 2.141717 -1.236521 0.000000
9 1 0 0.000000 -2.473041 0.000000
10 1 0 -2.141717 -1.236521 0.000000
11 1 0 -2.141717 1.236521 0.000000
12 1 0 0.000000 2.473041 0.000000
---------------------------------------------------------------------
Rotational constants (GHZ): 5.7235794 5.7235794 2.8617897
Leave Link 202 at Tue Nov 3 16:53:23 2020, MaxMem= 33554432 cpu: 0.2
(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 162 were deleted.
There are 26 symmetry adapted cartesian basis functions of AG symmetry.
There are 19 symmetry adapted cartesian basis functions of B1G symmetry.
There are 6 symmetry adapted cartesian basis functions of B2G symmetry.
There are 9 symmetry adapted cartesian basis functions of B3G symmetry.
There are 6 symmetry adapted cartesian basis functions of AU symmetry.
There are 9 symmetry adapted cartesian basis functions of B1U symmetry.
There are 26 symmetry adapted cartesian basis functions of B2U symmetry.
There are 19 symmetry adapted cartesian basis functions of B3U symmetry.
There are 24 symmetry adapted basis functions of AG symmetry.
There are 18 symmetry adapted basis functions of B1G symmetry.
There are 6 symmetry adapted basis functions of B2G symmetry.
There are 9 symmetry adapted basis functions of B3G symmetry.
There are 6 symmetry adapted basis functions of AU symmetry.
There are 9 symmetry adapted basis functions of B1U symmetry.
There are 24 symmetry adapted basis functions of B2U symmetry.
There are 18 symmetry adapted basis functions of B3U symmetry.
114 basis functions, 240 primitive gaussians, 120 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 203.8798192295 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= 12 NActive= 12 NUniq= 2 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 16:53:24 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= 114 RedAO= T EigKep= 3.02D-04 NBF= 24 18 6 9 6 9 24 18
NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 24 18 6 9 6 9 24 18
Leave Link 302 at Tue Nov 3 16:54:40 2020, MaxMem= 33554432 cpu: 75.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Nov 3 16:54:42 2020, MaxMem= 33554432 cpu: 1.8
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l401.exe)
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00
Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess.
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14
ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0
NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T
wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0
NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Harris En= -231.077043165512
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Alpha Orbitals:
Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U)
(E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U)
(A2U) (E2G) (E2G) (E1G) (E1G)
Virtual (E2U) (E2U) (A1G) (B2G) (E1U) (E1U) (E2G) (E2G)
(B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A1G) (A2U)
(B1U) (A1G) (E2G) (E2G) (E1U) (E1U) (A2G) (E1G)
(E1G) (E2U) (E2U) (E2G) (E2G) (E1U) (E1U) (B2G)
(B1U) (A1G) (A2U) (A2G) (E1U) (E1U) (B1G) (E1G)
(E1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (B1U)
(A1G) (E2G) (E2G) (B2U) (E2U) (E2U) (A1G) (B2G)
(E1U) (E1U) (E2G) (E2G) (A2U) (E1G) (E1G) (E1U)
(E1U) (B1U) (E1G) (E1G) (E1U) (E1U) (E2G) (E2G)
(B2U) (A2G) (E2U) (E2U) (E2G) (E2G) (B1U) (A1U)
(B2G) (A1G) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U)
(B1U) (A2G) (E2G) (E2G) (B1U)
Beta Orbitals:
Occupied (A1G) (E1U) (E1U) (E2G) (E2G) (B1U) (A1G) (E1U)
(E1U) (E2G) (E2G) (A1G) (B2U) (B1U) (E1U) (E1U)
(A2U) (E2G) (E2G) (E1G) (E1G)
Virtual (E2U) (E2U) (A1G) (B2G) (E1U) (E1U) (E2G) (E2G)
(B1U) (E2G) (E2G) (E1U) (E1U) (B2U) (A1G) (A2U)
(B1U) (A1G) (E2G) (E2G) (E1U) (E1U) (A2G) (E1G)
(E1G) (E2U) (E2U) (E2G) (E2G) (E1U) (E1U) (B2G)
(B1U) (A1G) (A2U) (A2G) (E1U) (E1U) (B1G) (E1G)
(E1G) (E2G) (E2G) (E1U) (E1U) (E2U) (E2U) (B1U)
(A1G) (E2G) (E2G) (B2U) (E2U) (E2U) (A1G) (B2G)
(E1U) (E1U) (E2G) (E2G) (A2U) (E1G) (E1G) (E1U)
(E1U) (B1U) (E1G) (E1G) (E1U) (E1U) (E2G) (E2G)
(B2U) (A2G) (E2U) (E2U) (E2G) (E2G) (B1U) (A1U)
(B2G) (A1G) (E2G) (E2G) (E1U) (E1U) (E1U) (E1U)
(B1U) (A2G) (E2G) (E2G) (B1U)
The electronic state of the initial guess is 1-A1G.
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 16:55:41 2020, MaxMem= 33554432 cpu: 58.5
(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=24406586.
IVT= 65234 IEndB= 65234 NGot= 33554432 MDV= 27798859
LenX= 27798859 LenY= 27784018
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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -230.472762441619
DIIS: error= 4.77D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -230.472762441619 IErMin= 1 ErrMin= 4.77D-02
ErrMax= 4.77D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D+00 BMatP= 1.03D+00
IDIUse=3 WtCom= 5.23D-01 WtEn= 4.77D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.441 Goal= None Shift= 0.000
Gap= 0.441 Goal= None Shift= 0.000
GapD= 0.441 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=7.04D-03 MaxDP=8.07D-02 OVMax= 1.32D-01
Cycle 2 Pass 1 IDiag 1:
E= -230.685890199326 Delta-E= -0.213127757707 Rises=F Damp=F
DIIS: error= 1.87D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -230.685890199326 IErMin= 2 ErrMin= 1.87D-02
ErrMax= 1.87D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-01 BMatP= 1.03D+00
IDIUse=3 WtCom= 8.13D-01 WtEn= 1.87D-01
Coeff-Com: 0.220D+00 0.780D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.179D+00 0.821D+00
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=1.63D-03 MaxDP=1.83D-02 DE=-2.13D-01 OVMax= 4.18D-02
Cycle 3 Pass 1 IDiag 1:
E= -230.720258878983 Delta-E= -0.034368679658 Rises=F Damp=F
DIIS: error= 4.90D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -230.720258878983 IErMin= 3 ErrMin= 4.90D-03
ErrMax= 4.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-03 BMatP= 1.43D-01
IDIUse=3 WtCom= 9.51D-01 WtEn= 4.90D-02
Coeff-Com: -0.216D-01 0.143D+00 0.879D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.205D-01 0.136D+00 0.885D+00
Gap= 0.472 Goal= None Shift= 0.000
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=3.42D-04 MaxDP=4.06D-03 DE=-3.44D-02 OVMax= 1.06D-02
Cycle 4 Pass 1 IDiag 1:
E= -230.722207673468 Delta-E= -0.001948794485 Rises=F Damp=F
DIIS: error= 6.13D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -230.722207673468 IErMin= 4 ErrMin= 6.13D-04
ErrMax= 6.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.21D-05 BMatP= 7.51D-03
IDIUse=3 WtCom= 9.94D-01 WtEn= 6.13D-03
Coeff-Com: -0.298D-02-0.209D-01-0.252D-01 0.105D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.296D-02-0.207D-01-0.251D-01 0.105D+01
Gap= 0.472 Goal= None Shift= 0.000
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=8.87D-05 MaxDP=7.46D-04 DE=-1.95D-03 OVMax= 1.59D-03
Cycle 5 Pass 1 IDiag 1:
E= -230.722242949661 Delta-E= -0.000035276193 Rises=F Damp=F
DIIS: error= 1.42D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -230.722242949661 IErMin= 5 ErrMin= 1.42D-04
ErrMax= 1.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-06 BMatP= 8.21D-05
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.42D-03
Coeff-Com: 0.119D-02-0.260D-02-0.295D-01-0.194D+00 0.123D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.118D-02-0.259D-02-0.295D-01-0.194D+00 0.122D+01
Gap= 0.472 Goal= None Shift= 0.000
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=2.45D-05 MaxDP=2.21D-04 DE=-3.53D-05 OVMax= 4.80D-04
Cycle 6 Pass 1 IDiag 1:
E= -230.722244975864 Delta-E= -0.000002026203 Rises=F Damp=F
DIIS: error= 7.26D-06 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -230.722244975864 IErMin= 6 ErrMin= 7.26D-06
ErrMax= 7.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-08 BMatP= 3.74D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.259D-03 0.727D-03 0.732D-02 0.393D-01-0.296D+00 0.125D+01
Coeff: -0.259D-03 0.727D-03 0.732D-02 0.393D-01-0.296D+00 0.125D+01
Gap= 0.472 Goal= None Shift= 0.000
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=2.25D-06 MaxDP=2.65D-05 DE=-2.03D-06 OVMax= 3.21D-05
Cycle 7 Pass 1 IDiag 1:
E= -230.722244985589 Delta-E= -0.000000009725 Rises=F Damp=F
DIIS: error= 6.60D-07 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -230.722244985589 IErMin= 7 ErrMin= 6.60D-07
ErrMax= 6.60D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-10 BMatP= 1.74D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.548D-04-0.159D-03-0.159D-02-0.830D-02 0.646D-01-0.318D+00
Coeff-Com: 0.126D+01
Coeff: 0.548D-04-0.159D-03-0.159D-02-0.830D-02 0.646D-01-0.318D+00
Coeff: 0.126D+01
Gap= 0.472 Goal= None Shift= 0.000
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=1.65D-07 MaxDP=1.83D-06 DE=-9.72D-09 OVMax= 3.10D-06
Cycle 8 Pass 1 IDiag 1:
E= -230.722244985706 Delta-E= -0.000000000117 Rises=F Damp=F
DIIS: error= 8.68D-08 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -230.722244985706 IErMin= 8 ErrMin= 8.68D-08
ErrMax= 8.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-12 BMatP= 2.02D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.721D-05 0.193D-04 0.210D-03 0.109D-02-0.850D-02 0.446D-01
Coeff-Com: -0.242D+00 0.120D+01
Coeff: -0.721D-05 0.193D-04 0.210D-03 0.109D-02-0.850D-02 0.446D-01
Coeff: -0.242D+00 0.120D+01
Gap= 0.472 Goal= None Shift= 0.000
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=1.30D-08 MaxDP=1.89D-07 DE=-1.17D-10 OVMax= 3.27D-07
Cycle 9 Pass 1 IDiag 1:
E= -230.722244985703 Delta-E= 0.000000000003 Rises=F Damp=F
DIIS: error= 1.32D-08 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 8 EnMin= -230.722244985706 IErMin= 9 ErrMin= 1.32D-08
ErrMax= 1.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-14 BMatP= 2.63D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.904D-06-0.209D-05-0.258D-04-0.131D-03 0.103D-02-0.557D-02
Coeff-Com: 0.374D-01-0.297D+00 0.126D+01
Coeff: 0.904D-06-0.209D-05-0.258D-04-0.131D-03 0.103D-02-0.557D-02
Coeff: 0.374D-01-0.297D+00 0.126D+01
Gap= 0.472 Goal= None Shift= 0.000
Gap= 0.472 Goal= None Shift= 0.000
RMSDP=1.91D-09 MaxDP=2.57D-08 DE= 3.01D-12 OVMax= 5.76D-08
SCF Done: E(UHF) = -230.722244986 A.U. after 9 cycles
NFock= 9 Conv=0.19D-08 -V/T= 2.0008
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 2.305483642672D+02 PE=-9.446987345739D+02 EE= 2.795483060915D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Nov 3 17:12:19 2020, MaxMem= 33554432 cpu: 997.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l801.exe)
ExpMin= 1.22D-01 ExpMax= 6.67D+03 ExpMxC= 2.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00
HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14
ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000
Largest valence mixing into a core orbital is 1.10D-04
Largest core mixing into a valence orbital is 5.08D-05
Largest valence mixing into a core orbital is 1.10D-04
Largest core mixing into a valence orbital is 5.08D-05
Range of M.O.s used for correlation: 7 114
NBasis= 114 NAE= 21 NBE= 21 NFC= 6 NFV= 0
NROrb= 108 NOA= 15 NOB= 15 NVA= 93 NVB= 93
**** Warning!!: The largest alpha MO coefficient is 0.12852847D+02
**** Warning!!: The largest beta MO coefficient is 0.12852847D+02
Leave Link 801 at Tue Nov 3 17:12:25 2020, MaxMem= 33554432 cpu: 5.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1.
Semi-Direct transformation.
ModeAB= 4 MOrb= 108 LenV= 33020829
LASXX= 17667846 LTotXX= 17667846 LenRXX= 52312842
LTotAB= 34644996 MaxLAS= 12807936 LenRXY= 0
NonZer= 69980688 LenScr= 106168320 LnRSAI= 25380864
LnScr1= 38666240 LExtra= 0 Total= 222528266
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=1 Pass 1: I= 1 to 108.
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.
Begin second half transformation for I= 100.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 108 LenV= 33020829
LASXX= 17667846 LTotXX= 17667846 LenRXX= 17667846
LTotAB= 0 MaxLAS= 12807936 LenRXY= 0
NonZer= 35335692 LenScr= 53477376 LnRSAI= 25380864
LnScr1= 38666240 LExtra= 0 Total= 135192326
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=2 Pass 1: I= 1 to 108.
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.
Begin second half transformation for I= 100.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.4121735471D-01 E2= -0.1026287209D+00
alpha-beta T2 = 0.2154724210D+00 E2= -0.5770746358D+00
beta-beta T2 = 0.4121735471D-01 E2= -0.1026287209D+00
ANorm= 0.1139257271D+01
E2 = -0.7823320776D+00 EUMP2 = -0.23150457706333D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.23072224499D+03 E(PMP2)= -0.23150457706D+03
Leave Link 804 at Tue Nov 3 18:24:45 2020, MaxMem= 33554432 cpu: 4339.9
(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)= -0.23153863213D+03
MP4(D)= -0.20595510D-01
MP4(S)= -0.55264691D-02
MP4(R+Q)= 0.22165734D-01
Time for triples= 1171.06 seconds.
MP4(T)= -0.38196524D-01
E3= -0.34055065D-01 EUMP3= -0.23153863213D+03
E4(DQ)= 0.15702246D-02 UMP4(DQ)= -0.23153706190D+03
E4(SDQ)= -0.39562444D-02 UMP4(SDQ)= -0.23154258837D+03
E4(SDTQ)= -0.42152769D-01 UMP4(SDTQ)= -0.23158078490D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
E(VAR1)= -0.23135124773D+03 E(CISD,4)= -0.23133169180D+03
Largest amplitude= 6.89D-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 -230.722245 -231.504577 -231.538632 -231.580785
s+1,s+2 0.00000 0.00000 -230.722245 -231.504577 -231.538632 -231.580785
s+1 to s+3 0.00000 0.00000 -230.722245 -231.504577 -231.538632 -231.580785
s+1 to s+4 0.00000 0.00000 -230.722245 -231.504577 -231.538632 -231.580785
s+1 to s+5 0.00000 0.00000 -230.722245
s+1 to s+6 0.00000 0.00000 -230.722245
Leave Link 916 at Tue Nov 3 18:48:20 2020, MaxMem= 33554432 cpu: 1414.6
(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 1371327160 words of disk space.
Time for triples= 5684.42 seconds.
Disk space used for TT scratch files : 2714704875 words
E5TTaaa = -0.18003099D-04
Memory failure in Transp: NI= 93 NJ= 29190375 MDV= 33554216.
Error termination via Lnk1e in /share/apps/gaussian/g09d01/nehalem/g09/l915.exe at Wed Nov 4 03:59:03 2020.
Job cpu time: 0 days 11 hours 5 minutes 37.8 seconds.
File lengths (MBytes): RWF= 74371 Int= 0 D2E= 0 Chk= 1 Scr= 1

19
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%nproc=8
#p MP5/cc-pvdz pop=full unit=au
cyclopentadiene
0 1
C 0.00000000 0.00000000 -2.33113051
C 0.00000000 2.22209092 -0.56871188
C 0.00000000 -2.22209092 -0.56871188
C 0.00000000 1.38514451 1.83772922
C 0.00000000 -1.38514451 1.83772922
H 1.66130504 0.00000000 -3.56414299
H -1.66130504 0.00000000 -3.56414299
H 0.00000000 4.16550405 -1.18116624
H 0.00000000 -4.16550405 -1.18116624
H 0.00000000 2.54514584 3.51352303
H 0.00000000 -2.54514584 3.51352303

8420
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17
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%nproc=8
#p MP5/cc-pvdz pop=full unit=au
furan
0 1
C 0.00000000 2.06365826 -0.60051250
C 0.00000000 -2.06365826 -0.60051250
C 0.00000000 1.35348578 1.86336416
C 0.00000000 -1.35348578 1.86336416
O 0.00000000 0.00000000 -2.13945332
H 0.00000000 3.86337287 -1.53765695
H 0.00000000 -3.86337287 -1.53765695
H 0.00000000 2.59168789 3.47168051
H 0.00000000 -2.59168789 3.47168051

7001
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%nproc=8
#p MP5/cc-pvdz pop=full unit=au
imidazole
0 1
C 0.41662795 2.06006259 0.00000000
C -1.52618386 -1.62343163 0.00000000
C 1.04160471 -1.93007427 0.00000000
N -1.90345764 0.94914956 0.00000000
N 2.24215443 0.38083431 0.00000000
H 0.65501634 4.07748278 0.00000000
H -3.57500545 1.84103166 0.00000000
H -3.06363894 -2.94559167 0.00000000
H 2.08673940 -3.67001102 0.00000000

7012
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@ -0,0 +1,18 @@
%nproc=8
#p MP5/cc-pvdz pop=full unit=au
pyrazine
0 1
C 0.00000000 2.13188686 1.31510863
C 0.00000000 -2.13188686 1.31510863
C 0.00000000 2.13188686 -1.31510863
C 0.00000000 -2.13188686 -1.31510863
N 0.00000000 0.00000000 2.66620111
N 0.00000000 0.00000000 -2.66620111
H 0.00000000 3.88751412 2.35234226
H 0.00000000 -3.88751412 2.35234226
H 0.00000000 3.88751412 -2.35234226
H 0.00000000 -3.88751412 -2.35234226

561
output/MP5/pyrazine_MP5.out Normal file
View File

@ -0,0 +1,561 @@
Entering Gaussian System, Link 0=g09
Input=pyrazine_MP5.inp
Output=pyrazine_MP5.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145061/Gau-6437.inp" -scrdir="/mnt/beegfs/tmpdir/1145061/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6438.
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 16:53:27 2020, MaxMem= 0 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--------
pyrazine
--------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0. 2.13189 1.31511
C 0. -2.13189 1.31511
C 0. 2.13189 -1.31511
C 0. -2.13189 -1.31511
N 0. 0. 2.6662
N 0. 0. -2.6662
H 0. 3.88751 2.35234
H 0. -3.88751 2.35234
H 0. 3.88751 -2.35234
H 0. -3.88751 -2.35234
NAtoms= 10 NQM= 10 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 10
IAtWgt= 12 12 12 12 14 14 1 1 1 1
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 2 2 1 1 1 1
AtZEff= 0.0000000 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 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Tue Nov 3 16:53:28 2020, MaxMem= 33554432 cpu: 0.5
(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 1.128146 0.695926
2 6 0 0.000000 -1.128146 0.695926
3 6 0 0.000000 1.128146 -0.695926
4 6 0 0.000000 -1.128146 -0.695926
5 7 0 0.000000 0.000000 1.410893
6 7 0 0.000000 0.000000 -1.410893
7 1 0 0.000000 2.057184 1.244806
8 1 0 0.000000 -2.057184 1.244806
9 1 0 0.000000 2.057184 -1.244806
10 1 0 0.000000 -2.057184 -1.244806
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 2.256292 0.000000
3 C 1.391851 2.651057 0.000000
4 C 2.651057 1.391851 2.256292 0.000000
5 N 1.335624 1.335624 2.389853 2.389853 0.000000
6 N 2.389853 2.389853 1.335624 1.335624 2.821786
7 H 1.079065 3.232274 2.151639 3.729982 2.063878
8 H 3.232274 1.079065 3.729982 2.151639 2.063878
9 H 2.151639 3.729982 1.079065 3.232274 3.359277
10 H 3.729982 2.151639 3.232274 1.079065 3.359277
6 7 8 9 10
6 N 0.000000
7 H 3.359277 0.000000
8 H 3.359277 4.114368 0.000000
9 H 2.063878 2.489612 4.808970 0.000000
10 H 2.063878 4.808970 2.489612 4.114368 0.000000
Stoichiometry C4H4N2
Framework group D2H[C2"(N.N),SG(C4H4)]
Deg. of freedom 5
Full point group D2H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup D2 NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 1.128146 0.695926
2 6 0 0.000000 -1.128146 0.695926
3 6 0 0.000000 1.128146 -0.695926
4 6 0 0.000000 -1.128146 -0.695926
5 7 0 0.000000 0.000000 1.410893
6 7 0 0.000000 0.000000 -1.410893
7 1 0 0.000000 2.057184 1.244806
8 1 0 0.000000 -2.057184 1.244806
9 1 0 0.000000 2.057184 -1.244806
10 1 0 0.000000 -2.057184 -1.244806
---------------------------------------------------------------------
Rotational constants (GHZ): 6.4667223 5.9286710 3.0930095
Leave Link 202 at Tue Nov 3 16:53:28 2020, MaxMem= 33554432 cpu: 0.5
(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 152 were deleted.
There are 23 symmetry adapted cartesian basis functions of AG symmetry.
There are 6 symmetry adapted cartesian basis functions of B1G symmetry.
There are 8 symmetry adapted cartesian basis functions of B2G symmetry.
There are 18 symmetry adapted cartesian basis functions of B3G symmetry.
There are 6 symmetry adapted cartesian basis functions of AU symmetry.
There are 23 symmetry adapted cartesian basis functions of B1U symmetry.
There are 18 symmetry adapted cartesian basis functions of B2U symmetry.
There are 8 symmetry adapted cartesian basis functions of B3U symmetry.
There are 21 symmetry adapted basis functions of AG symmetry.
There are 6 symmetry adapted basis functions of B1G symmetry.
There are 8 symmetry adapted basis functions of B2G symmetry.
There are 17 symmetry adapted basis functions of B3G symmetry.
There are 6 symmetry adapted basis functions of AU symmetry.
There are 21 symmetry adapted basis functions of B1U symmetry.
There are 17 symmetry adapted basis functions of B2U symmetry.
There are 8 symmetry adapted basis functions of B3U symmetry.
104 basis functions, 226 primitive gaussians, 110 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 209.0820443772 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= 10 NActive= 10 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 16:53:29 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= 104 RedAO= T EigKep= 1.37D-03 NBF= 21 6 8 17 6 21 17 8
NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 21 6 8 17 6 21 17 8
Leave Link 302 at Tue Nov 3 16:53:58 2020, MaxMem= 33554432 cpu: 28.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Nov 3 16:54:00 2020, MaxMem= 33554432 cpu: 1.8
(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= -262.928285299370
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Alpha Orbitals:
Occupied (B1U) (AG) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (B2U)
(AG) (B3G) (B2U) (AG) (B1U) (B2U) (B3U) (B3G)
(B2G) (B1U) (B1G) (AG)
Virtual (B3U) (AU) (B2G) (AG) (B2U) (AG) (B1U) (B3G) (B2U)
(B3G) (B1U) (B1U) (B3G) (B2U) (AG) (B3U) (B2U)
(AG) (B1G) (AG) (B2G) (B1U) (B3G) (AU) (B3G) (B1U)
(B2U) (AG) (B3U) (B3U) (AG) (B1U) (B2G) (B1U)
(B2U) (B1G) (B3G) (B1G) (B1U) (B3G) (AU) (B2U)
(B3U) (B2G) (AG) (B3G) (AG) (B2U) (AG) (AU) (B3G)
(B1U) (AG) (B2U) (B1U) (B3U) (B2G) (B1G) (B1U)
(B2U) (B2G) (B1U) (AG) (B3G) (AU) (B2U) (B3U)
(B3G) (AG) (B1U) (B1G) (B2G) (B2U) (B3G) (AU)
(B1U) (AG) (B2U) (AG) (B3G) (B1U) (B3G) (B1U)
Beta Orbitals:
Occupied (B1U) (AG) (AG) (B2U) (B1U) (B3G) (AG) (B1U) (B2U)
(AG) (B3G) (B2U) (AG) (B1U) (B2U) (B3U) (B3G)
(B2G) (B1U) (B1G) (AG)
Virtual (B3U) (AU) (B2G) (AG) (B2U) (AG) (B1U) (B3G) (B2U)
(B3G) (B1U) (B1U) (B3G) (B2U) (AG) (B3U) (B2U)
(AG) (B1G) (AG) (B2G) (B1U) (B3G) (AU) (B3G) (B1U)
(B2U) (AG) (B3U) (B3U) (AG) (B1U) (B2G) (B1U)
(B2U) (B1G) (B3G) (B1G) (B1U) (B3G) (AU) (B2U)
(B3U) (B2G) (AG) (B3G) (AG) (B2U) (AG) (AU) (B3G)
(B1U) (AG) (B2U) (B1U) (B3U) (B2G) (B1G) (B1U)
(B2U) (B2G) (B1U) (AG) (B3G) (AU) (B2U) (B3U)
(B3G) (AG) (B1U) (B1G) (B2G) (B2U) (B3G) (AU)
(B1U) (AG) (B2U) (AG) (B3G) (B1U) (B3G) (B1U)
The electronic state of the initial guess is 1-AG.
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 16:54:19 2020, MaxMem= 33554432 cpu: 18.6
(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=16939106.
IVT= 57238 IEndB= 57238 NGot= 33554432 MDV= 29565543
LenX= 29565543 LenY= 29553002
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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -262.559695828846
DIIS: error= 4.43D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -262.559695828846 IErMin= 1 ErrMin= 4.43D-02
ErrMax= 4.43D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-01 BMatP= 7.50D-01
IDIUse=3 WtCom= 5.57D-01 WtEn= 4.43D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.461 Goal= None Shift= 0.000
Gap= 0.461 Goal= None Shift= 0.000
GapD= 0.461 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=4.97D-03 MaxDP=8.01D-02 OVMax= 1.05D-01
Cycle 2 Pass 1 IDiag 1:
E= -262.692712731566 Delta-E= -0.133016902720 Rises=F Damp=F
DIIS: error= 9.52D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -262.692712731566 IErMin= 2 ErrMin= 9.52D-03
ErrMax= 9.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.36D-02 BMatP= 7.50D-01
IDIUse=3 WtCom= 9.05D-01 WtEn= 9.52D-02
Coeff-Com: 0.914D-01 0.909D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.827D-01 0.917D+00
Gap= 0.450 Goal= None Shift= 0.000
Gap= 0.450 Goal= None Shift= 0.000
RMSDP=1.15D-03 MaxDP=1.87D-02 DE=-1.33D-01 OVMax= 2.32D-02
Cycle 3 Pass 1 IDiag 1:
E= -262.702098882006 Delta-E= -0.009386150440 Rises=F Damp=F
DIIS: error= 3.37D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -262.702098882006 IErMin= 3 ErrMin= 3.37D-03
ErrMax= 3.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-03 BMatP= 4.36D-02
IDIUse=3 WtCom= 9.66D-01 WtEn= 3.37D-02
Coeff-Com: -0.202D-01 0.165D+00 0.855D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.195D-01 0.159D+00 0.860D+00
Gap= 0.450 Goal= None Shift= 0.000
Gap= 0.450 Goal= None Shift= 0.000
RMSDP=2.29D-04 MaxDP=4.08D-03 DE=-9.39D-03 OVMax= 7.00D-03
Cycle 4 Pass 1 IDiag 1:
E= -262.702973390237 Delta-E= -0.000874508231 Rises=F Damp=F
DIIS: error= 8.22D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -262.702973390237 IErMin= 4 ErrMin= 8.22D-04
ErrMax= 8.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-05 BMatP= 3.36D-03
IDIUse=3 WtCom= 9.92D-01 WtEn= 8.22D-03
Coeff-Com: -0.251D-02-0.208D-01 0.226D-01 0.100D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.249D-02-0.207D-01 0.224D-01 0.100D+01
Gap= 0.450 Goal= None Shift= 0.000
Gap= 0.450 Goal= None Shift= 0.000
RMSDP=7.24D-05 MaxDP=1.13D-03 DE=-8.75D-04 OVMax= 1.64D-03
Cycle 5 Pass 1 IDiag 1:
E= -262.703005808069 Delta-E= -0.000032417832 Rises=F Damp=F
DIIS: error= 2.87D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -262.703005808069 IErMin= 5 ErrMin= 2.87D-04
ErrMax= 2.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.47D-06 BMatP= 8.95D-05
IDIUse=3 WtCom= 9.97D-01 WtEn= 2.87D-03
Coeff-Com: 0.615D-03-0.116D-01-0.415D-01 0.851D-01 0.967D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.613D-03-0.115D-01-0.414D-01 0.848D-01 0.968D+00
Gap= 0.450 Goal= None Shift= 0.000
Gap= 0.450 Goal= None Shift= 0.000
RMSDP=2.06D-05 MaxDP=5.76D-04 DE=-3.24D-05 OVMax= 1.05D-03
Cycle 6 Pass 1 IDiag 1:
E= -262.703010021738 Delta-E= -0.000004213669 Rises=F Damp=F
DIIS: error= 1.11D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -262.703010021738 IErMin= 6 ErrMin= 1.11D-04
ErrMax= 1.11D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-06 BMatP= 9.47D-06
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.11D-03
Coeff-Com: 0.480D-03-0.715D-03-0.135D-01-0.110D+00 0.320D+00 0.804D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.479D-03-0.714D-03-0.134D-01-0.110D+00 0.320D+00 0.804D+00
Gap= 0.450 Goal= None Shift= 0.000
Gap= 0.450 Goal= None Shift= 0.000
RMSDP=8.20D-06 MaxDP=2.05D-04 DE=-4.21D-06 OVMax= 2.43D-04
Cycle 7 Pass 1 IDiag 1:
E= -262.703010818904 Delta-E= -0.000000797166 Rises=F Damp=F
DIIS: error= 2.84D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -262.703010818904 IErMin= 7 ErrMin= 2.84D-05
ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-07 BMatP= 2.56D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.273D-03 0.142D-02 0.102D-01 0.385D-01-0.182D+00-0.564D+00
Coeff-Com: 0.170D+01
Coeff: -0.273D-03 0.142D-02 0.102D-01 0.385D-01-0.182D+00-0.564D+00
Coeff: 0.170D+01
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=4.19D-06 MaxDP=9.27D-05 DE=-7.97D-07 OVMax= 2.33D-04
Cycle 8 Pass 1 IDiag 1:
E= -262.703010942569 Delta-E= -0.000000123665 Rises=F Damp=F
DIIS: error= 3.14D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -262.703010942569 IErMin= 8 ErrMin= 3.14D-06
ErrMax= 3.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.75D-09 BMatP= 1.52D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.637D-04-0.399D-03-0.266D-02-0.777D-02 0.480D-01 0.131D+00
Coeff-Com: -0.509D+00 0.134D+01
Coeff: 0.637D-04-0.399D-03-0.266D-02-0.777D-02 0.480D-01 0.131D+00
Coeff: -0.509D+00 0.134D+01
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=6.56D-07 MaxDP=9.59D-06 DE=-1.24D-07 OVMax= 2.59D-05
Cycle 9 Pass 1 IDiag 1:
E= -262.703010944501 Delta-E= -0.000000001932 Rises=F Damp=F
DIIS: error= 6.21D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -262.703010944501 IErMin= 9 ErrMin= 6.21D-07
ErrMax= 6.21D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-11 BMatP= 2.75D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.446D-05 0.344D-04 0.227D-03 0.387D-03-0.390D-02-0.105D-01
Coeff-Com: 0.539D-01-0.271D+00 0.123D+01
Coeff: -0.446D-05 0.344D-04 0.227D-03 0.387D-03-0.390D-02-0.105D-01
Coeff: 0.539D-01-0.271D+00 0.123D+01
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=9.60D-08 MaxDP=1.19D-06 DE=-1.93D-09 OVMax= 2.07D-06
Cycle 10 Pass 1 IDiag 1:
E= -262.703010944533 Delta-E= -0.000000000032 Rises=F Damp=F
DIIS: error= 8.48D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -262.703010944533 IErMin=10 ErrMin= 8.48D-08
ErrMax= 8.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 5.38D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.963D-06 0.506D-05 0.337D-04 0.179D-03-0.733D-03-0.190D-02
Coeff-Com: 0.485D-02 0.141D-01-0.257D+00 0.124D+01
Coeff: -0.963D-06 0.506D-05 0.337D-04 0.179D-03-0.733D-03-0.190D-02
Coeff: 0.485D-02 0.141D-01-0.257D+00 0.124D+01
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=2.20D-08 MaxDP=2.69D-07 DE=-3.19D-11 OVMax= 4.77D-07
Cycle 11 Pass 1 IDiag 1:
E= -262.703010944531 Delta-E= 0.000000000003 Rises=F Damp=F
DIIS: error= 8.18D-09 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=10 EnMin= -262.703010944533 IErMin=11 ErrMin= 8.18D-09
ErrMax= 8.18D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-14 BMatP= 1.51D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.349D-06-0.208D-05-0.140D-04-0.526D-04 0.270D-03 0.721D-03
Coeff-Com: -0.240D-02 0.226D-02 0.360D-01-0.287D+00 0.125D+01
Coeff: 0.349D-06-0.208D-05-0.140D-04-0.526D-04 0.270D-03 0.721D-03
Coeff: -0.240D-02 0.226D-02 0.360D-01-0.287D+00 0.125D+01
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=3.07D-09 MaxDP=4.74D-08 DE= 2.50D-12 OVMax= 6.66D-08
SCF Done: E(UHF) = -262.703010945 A.U. after 11 cycles
NFock= 11 Conv=0.31D-08 -V/T= 2.0011
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 2.624197163114D+02 PE=-1.031504678742D+03 EE= 2.972999071092D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Nov 3 17:01:50 2020, MaxMem= 33554432 cpu: 450.4
(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 1.12D-04
Largest core mixing into a valence orbital is 5.55D-05
Largest valence mixing into a core orbital is 1.12D-04
Largest core mixing into a valence orbital is 5.55D-05
Range of M.O.s used for correlation: 7 104
NBasis= 104 NAE= 21 NBE= 21 NFC= 6 NFV= 0
NROrb= 98 NOA= 15 NOB= 15 NVA= 83 NVB= 83
Leave Link 801 at Tue Nov 3 17:01:56 2020, MaxMem= 33554432 cpu: 5.7
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1.
Semi-Direct transformation.
ModeAB= 4 MOrb= 98 LenV= 33091467
LASXX= 12072271 LTotXX= 12072271 LenRXX= 35604472
LTotAB= 23532201 MaxLAS= 8804565 LenRXY= 0
NonZer= 47676743 LenScr= 72810496 LnRSAI= 17431260
LnScr1= 26673152 LExtra= 0 Total= 152519380
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=1 Pass 1: I= 1 to 98.
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= 98 LenV= 33091467
LASXX= 12072271 LTotXX= 12072271 LenRXX= 12072271
LTotAB= 0 MaxLAS= 8804565 LenRXY= 0
NonZer= 24144542 LenScr= 36765696 LnRSAI= 17431260
LnScr1= 26673152 LExtra= 0 Total= 92942379
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=2 Pass 1: I= 1 to 98.
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 = 0.4280007545D-01 E2= -0.1132418773D+00
alpha-beta T2 = 0.2177146357D+00 E2= -0.6081339788D+00
beta-beta T2 = 0.4280007545D-01 E2= -0.1132418773D+00
ANorm= 0.1141628130D+01
E2 = -0.8346177335D+00 EUMP2 = -0.26353762867800D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.26270301094D+03 E(PMP2)= -0.26353762868D+03
Leave Link 804 at Tue Nov 3 18:03:16 2020, MaxMem= 33554432 cpu: 3679.2
(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)= -0.26355666630D+03
MP4(D)= -0.22611214D-01
MP4(S)= -0.74838086D-02
MP4(R+Q)= 0.23758498D-01
Time for triples= 799.03 seconds.
MP4(T)= -0.42915211D-01
E3= -0.19037621D-01 EUMP3= -0.26355666630D+03
E4(DQ)= 0.11472839D-02 UMP4(DQ)= -0.26355551901D+03
E4(SDQ)= -0.63365247D-02 UMP4(SDQ)= -0.26356300282D+03
E4(SDTQ)= -0.49251735D-01 UMP4(SDTQ)= -0.26360591803D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
E(VAR1)= -0.26335799880D+03 E(CISD,4)= -0.26333360942D+03
Largest amplitude= 7.86D-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 -262.703011 -263.537629 -263.556666 -263.605918
s+1,s+2 0.00000 0.00000 -262.703011 -263.537629 -263.556666 -263.605918
s+1 to s+3 0.00000 0.00000 -262.703011 -263.537629 -263.556666 -263.605918
s+1 to s+4 0.00000 0.00000 -262.703011 -263.537629 -263.556666 -263.605918
s+1 to s+5 0.00000 0.00000 -262.703011
s+1 to s+6 0.00000 0.00000 -262.703011
Leave Link 916 at Tue Nov 3 18:20:14 2020, MaxMem= 33554432 cpu: 1016.8
(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 973326060 words of disk space.
Time for triples= 3848.27 seconds.
Disk space used for TT scratch files : 1929781125 words
E5TTaaa = 0.49878697D-05
Memory failure in Transp: NI= 83 NJ= 23250375 MDV= 33554236.
Error termination via Lnk1e in /share/apps/gaussian/g09d01/nehalem/g09/l915.exe at Wed Nov 4 00:26:19 2020.
Job cpu time: 0 days 7 hours 32 minutes 46.3 seconds.
File lengths (MBytes): RWF= 52771 Int= 0 D2E= 0 Chk= 1 Scr= 1

18
output/MP5/pyridazine_MP5.inp Normal file
View File

@ -0,0 +1,18 @@
%nproc=8
#p MP5/cc-pvdz pop=full unit=au
pyridazine
0 1
C 0.00000000 1.30150855 -2.31552865
C 0.00000000 -1.30150855 -2.31552865
C 0.00000000 2.49271907 0.03513416
C 0.00000000 -2.49271907 0.03513416
N 0.00000000 1.26228251 2.23104685
N 0.00000000 -1.26228251 2.23104685
H 0.00000000 4.52804172 0.19299731
H 0.00000000 -4.52804172 0.19299731
H 0.00000000 2.39011496 -4.03967703
H 0.00000000 -2.39011496 -4.03967703

564
output/MP5/pyridazine_MP5.out Normal file
View File

@ -0,0 +1,564 @@
Entering Gaussian System, Link 0=g09
Input=pyridazine_MP5.inp
Output=pyridazine_MP5.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145063/Gau-6592.inp" -scrdir="/mnt/beegfs/tmpdir/1145063/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6593.
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 16:53:35 2020, MaxMem= 0 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
----------
pyridazine
----------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0. 1.30151 -2.31553
C 0. -1.30151 -2.31553
C 0. 2.49272 0.03513
C 0. -2.49272 0.03513
N 0. 1.26228 2.23105
N 0. -1.26228 2.23105
H 0. 4.52804 0.193
H 0. -4.52804 0.193
H 0. 2.39011 -4.03968
H 0. -2.39011 -4.03968
NAtoms= 10 NQM= 10 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 10
IAtWgt= 12 12 12 12 14 14 1 1 1 1
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 2 2 1 1 1 1
AtZEff= 0.0000000 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 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Tue Nov 3 16:53:36 2020, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.688729 -1.225325
2 6 0 0.000000 -0.688729 -1.225325
3 6 0 0.000000 1.319090 0.018592
4 6 0 0.000000 -1.319090 0.018592
5 7 0 0.000000 0.667971 1.180619
6 7 0 0.000000 -0.667971 1.180619
7 1 0 0.000000 2.396136 0.102130
8 1 0 0.000000 -2.396136 0.102130
9 1 0 0.000000 1.264794 -2.137705
10 1 0 0.000000 -1.264794 -2.137705
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.377457 0.000000
3 C 1.394520 2.361920 0.000000
4 C 2.361920 1.394520 2.638180 0.000000
5 N 2.406034 2.762101 1.332014 2.301895 0.000000
6 N 2.762101 2.406034 2.301895 1.332014 1.335942
7 H 2.162725 3.358352 1.080281 3.716166 2.037080
8 H 3.358352 2.162725 3.716166 1.080281 3.248368
9 H 1.079022 2.156082 2.156981 3.365424 3.371568
10 H 2.156082 1.079022 3.365424 2.156981 3.840164
6 7 8 9 10
6 N 0.000000
7 H 3.248368 0.000000
8 H 2.037080 4.792273 0.000000
9 H 3.840164 2.509342 4.291768 0.000000
10 H 3.371568 4.291768 2.509342 2.529589 0.000000
Stoichiometry C4H4N2
Framework group C2V[SGV(C4H4N2)]
Deg. of freedom 9
Full point group C2V NOp 4
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 0.688729 1.177152
2 6 0 0.000000 -0.688729 1.177152
3 6 0 0.000000 1.319090 -0.066765
4 6 0 0.000000 -1.319090 -0.066765
5 7 0 0.000000 0.667971 -1.228792
6 7 0 0.000000 -0.667971 -1.228792
7 1 0 0.000000 2.396136 -0.150303
8 1 0 0.000000 -2.396136 -0.150303
9 1 0 0.000000 1.264794 2.089532
10 1 0 0.000000 -1.264794 2.089532
---------------------------------------------------------------------
Rotational constants (GHZ): 6.2828799 5.9942090 3.0675753
Leave Link 202 at Tue Nov 3 16:53:37 2020, MaxMem= 33554432 cpu: 0.5
(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 152 were deleted.
There are 41 symmetry adapted cartesian basis functions of A1 symmetry.
There are 14 symmetry adapted cartesian basis functions of A2 symmetry.
There are 14 symmetry adapted cartesian basis functions of B1 symmetry.
There are 41 symmetry adapted cartesian basis functions of B2 symmetry.
There are 38 symmetry adapted basis functions of A1 symmetry.
There are 14 symmetry adapted basis functions of A2 symmetry.
There are 14 symmetry adapted basis functions of B1 symmetry.
There are 38 symmetry adapted basis functions of B2 symmetry.
104 basis functions, 226 primitive gaussians, 110 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 208.2702930851 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= 10 NActive= 10 NUniq= 5 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 16:53:38 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= 104 RedAO= T EigKep= 7.26D-04 NBF= 38 14 14 38
NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 38 14 14 38
Leave Link 302 at Tue Nov 3 16:53:55 2020, MaxMem= 33554432 cpu: 16.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Nov 3 16:53:57 2020, MaxMem= 33554432 cpu: 1.8
(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= -262.913586782164
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Alpha Orbitals:
Occupied (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2)
(A1) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A1) (A2)
(B2)
Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2)
(A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1)
(B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2)
(B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2)
(B1) (A2) (B2) (B2) (A1) (A1) (B1) (A1) (A2) (B2)
(A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A1)
(A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A1)
(B2) (A1) (A2) (B2) (A1) (A2) (A1) (B2) (B2) (A1)
(B2) (B2) (B2)
Beta Orbitals:
Occupied (B2) (A1) (A1) (B2) (B2) (A1) (A1) (A1) (B2) (B2)
(A1) (A1) (A1) (B2) (B2) (A1) (B1) (B1) (A1) (A2)
(B2)
Virtual (A2) (B1) (A2) (A1) (B2) (A1) (B2) (B2) (A1) (B2)
(A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1)
(B1) (B2) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (B2)
(B1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (A1) (B2)
(B1) (A2) (B2) (B2) (A1) (A1) (B1) (A1) (A2) (B2)
(A1) (B1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A1)
(A2) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B1) (A1)
(B2) (A1) (A2) (B2) (A1) (A2) (A1) (B2) (B2) (A1)
(B2) (B2) (B2)
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 16:54:11 2020, MaxMem= 33554432 cpu: 13.6
(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=18889410.
IVT= 56822 IEndB= 56822 NGot= 33554432 MDV= 25662599
LenX= 25662599 LenY= 25650058
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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -262.509732582655
DIIS: error= 5.33D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -262.509732582655 IErMin= 1 ErrMin= 5.33D-02
ErrMax= 5.33D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.04D-01 BMatP= 8.04D-01
IDIUse=3 WtCom= 4.67D-01 WtEn= 5.33D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.484 Goal= None Shift= 0.000
Gap= 0.484 Goal= None Shift= 0.000
GapD= 0.484 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=5.36D-03 MaxDP=7.67D-02 OVMax= 1.16D-01
Cycle 2 Pass 1 IDiag 1:
E= -262.650260297354 Delta-E= -0.140527714699 Rises=F Damp=F
DIIS: error= 1.11D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -262.650260297354 IErMin= 2 ErrMin= 1.11D-02
ErrMax= 1.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.81D-02 BMatP= 8.04D-01
IDIUse=3 WtCom= 8.89D-01 WtEn= 1.11D-01
Coeff-Com: 0.149D+00 0.851D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.132D+00 0.868D+00
Gap= 0.476 Goal= None Shift= 0.000
Gap= 0.476 Goal= None Shift= 0.000
RMSDP=1.50D-03 MaxDP=2.05D-02 DE=-1.41D-01 OVMax= 5.18D-02
Cycle 3 Pass 1 IDiag 1:
E= -262.666076086125 Delta-E= -0.015815788771 Rises=F Damp=F
DIIS: error= 7.06D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -262.666076086125 IErMin= 3 ErrMin= 7.06D-03
ErrMax= 7.06D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-02 BMatP= 7.81D-02
IDIUse=3 WtCom= 9.29D-01 WtEn= 7.06D-02
Coeff-Com: -0.126D-01 0.272D+00 0.740D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.117D-01 0.253D+00 0.759D+00
Gap= 0.474 Goal= None Shift= 0.000
Gap= 0.474 Goal= None Shift= 0.000
RMSDP=6.35D-04 MaxDP=9.03D-03 DE=-1.58D-02 OVMax= 2.54D-02
Cycle 4 Pass 1 IDiag 1:
E= -262.669593976250 Delta-E= -0.003517890125 Rises=F Damp=F
DIIS: error= 1.97D-03 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -262.669593976250 IErMin= 4 ErrMin= 1.97D-03
ErrMax= 1.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-03 BMatP= 1.47D-02
IDIUse=3 WtCom= 9.80D-01 WtEn= 1.97D-02
Coeff-Com: -0.104D-01 0.297D-01 0.240D+00 0.740D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.102D-01 0.292D-01 0.236D+00 0.745D+00
Gap= 0.473 Goal= None Shift= 0.000
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=1.41D-04 MaxDP=3.06D-03 DE=-3.52D-03 OVMax= 5.68D-03
Cycle 5 Pass 1 IDiag 1:
E= -262.669858855286 Delta-E= -0.000264879037 Rises=F Damp=F
DIIS: error= 3.93D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -262.669858855286 IErMin= 5 ErrMin= 3.93D-04
ErrMax= 3.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.20D-05 BMatP= 1.05D-03
IDIUse=3 WtCom= 9.96D-01 WtEn= 3.93D-03
Coeff-Com: -0.125D-03-0.175D-01-0.364D-01 0.580D-01 0.996D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.124D-03-0.175D-01-0.363D-01 0.578D-01 0.996D+00
Gap= 0.473 Goal= None Shift= 0.000
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=5.37D-05 MaxDP=5.98D-04 DE=-2.65D-04 OVMax= 1.28D-03
Cycle 6 Pass 1 IDiag 1:
E= -262.669871641348 Delta-E= -0.000012786061 Rises=F Damp=F
DIIS: error= 9.70D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -262.669871641348 IErMin= 6 ErrMin= 9.70D-05
ErrMax= 9.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-06 BMatP= 3.20D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.513D-03-0.169D-02-0.122D-01-0.435D-01-0.346D-01 0.109D+01
Coeff: 0.513D-03-0.169D-02-0.122D-01-0.435D-01-0.346D-01 0.109D+01
Gap= 0.473 Goal= None Shift= 0.000
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=1.49D-05 MaxDP=1.56D-04 DE=-1.28D-05 OVMax= 5.87D-04
Cycle 7 Pass 1 IDiag 1:
E= -262.669872996121 Delta-E= -0.000001354773 Rises=F Damp=F
DIIS: error= 4.87D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -262.669872996121 IErMin= 7 ErrMin= 4.87D-05
ErrMax= 4.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 1.52D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.131D-04 0.756D-03 0.160D-02-0.262D-02-0.415D-01-0.347D-02
Coeff-Com: 0.105D+01
Coeff: 0.131D-04 0.756D-03 0.160D-02-0.262D-02-0.415D-01-0.347D-02
Coeff: 0.105D+01
Gap= 0.473 Goal= None Shift= 0.000
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=4.93D-06 MaxDP=7.41D-05 DE=-1.35D-06 OVMax= 3.36D-04
Cycle 8 Pass 1 IDiag 1:
E= -262.669873292997 Delta-E= -0.000000296876 Rises=F Damp=F
DIIS: error= 3.61D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -262.669873292997 IErMin= 8 ErrMin= 3.61D-05
ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-08 BMatP= 2.48D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.187D-03 0.633D-03 0.441D-02 0.152D-01 0.137D-01-0.397D+00
Coeff-Com: -0.538D-02 0.137D+01
Coeff: -0.187D-03 0.633D-03 0.441D-02 0.152D-01 0.137D-01-0.397D+00
Coeff: -0.538D-02 0.137D+01
Gap= 0.473 Goal= None Shift= 0.000
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=4.99D-06 MaxDP=7.75D-05 DE=-2.97D-07 OVMax= 3.38D-04
Cycle 9 Pass 1 IDiag 1:
E= -262.669873434521 Delta-E= -0.000000141524 Rises=F Damp=F
DIIS: error= 7.78D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -262.669873434521 IErMin= 9 ErrMin= 7.78D-06
ErrMax= 7.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-09 BMatP= 7.92D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.654D-04-0.330D-03-0.173D-02-0.606D-02 0.168D-02 0.148D+00
Coeff-Com: -0.710D-01-0.613D+00 0.154D+01
Coeff: 0.654D-04-0.330D-03-0.173D-02-0.606D-02 0.168D-02 0.148D+00
Coeff: -0.710D-01-0.613D+00 0.154D+01
Gap= 0.473 Goal= None Shift= 0.000
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=1.57D-06 MaxDP=2.29D-05 DE=-1.42D-07 OVMax= 1.06D-04
Cycle 10 Pass 1 IDiag 1:
E= -262.669873445215 Delta-E= -0.000000010694 Rises=F Damp=F
DIIS: error= 1.01D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -262.669873445215 IErMin=10 ErrMin= 1.01D-06
ErrMax= 1.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-10 BMatP= 6.21D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.175D-04 0.965D-04 0.540D-03 0.146D-02-0.111D-02-0.420D-01
Coeff-Com: 0.469D-01 0.156D+00-0.652D+00 0.149D+01
Coeff: -0.175D-04 0.965D-04 0.540D-03 0.146D-02-0.111D-02-0.420D-01
Coeff: 0.469D-01 0.156D+00-0.652D+00 0.149D+01
Gap= 0.473 Goal= None Shift= 0.000
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=2.98D-07 MaxDP=4.26D-06 DE=-1.07D-08 OVMax= 1.87D-05
Cycle 11 Pass 1 IDiag 1:
E= -262.669873445634 Delta-E= -0.000000000419 Rises=F Damp=F
DIIS: error= 2.12D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -262.669873445634 IErMin=11 ErrMin= 2.12D-07
ErrMax= 2.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-11 BMatP= 4.74D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.160D-05 0.538D-05 0.394D-04 0.131D-03 0.262D-03-0.359D-02
Coeff-Com: -0.257D-02 0.157D-01 0.162D-01-0.307D+00 0.128D+01
Coeff: -0.160D-05 0.538D-05 0.394D-04 0.131D-03 0.262D-03-0.359D-02
Coeff: -0.257D-02 0.157D-01 0.162D-01-0.307D+00 0.128D+01
Gap= 0.473 Goal= None Shift= 0.000
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=5.99D-08 MaxDP=1.04D-06 DE=-4.19D-10 OVMax= 2.40D-06
Cycle 12 Pass 1 IDiag 1:
E= -262.669873445653 Delta-E= -0.000000000019 Rises=F Damp=F
DIIS: error= 4.31D-08 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -262.669873445653 IErMin=12 ErrMin= 4.31D-08
ErrMax= 4.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.21D-13 BMatP= 2.38D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.112D-05-0.580D-05-0.315D-04-0.100D-03 0.147D-04 0.264D-02
Coeff-Com: -0.184D-02-0.103D-01 0.259D-01-0.837D-02-0.243D+00 0.124D+01
Coeff: 0.112D-05-0.580D-05-0.315D-04-0.100D-03 0.147D-04 0.264D-02
Coeff: -0.184D-02-0.103D-01 0.259D-01-0.837D-02-0.243D+00 0.124D+01
Gap= 0.473 Goal= None Shift= 0.000
Gap= 0.473 Goal= None Shift= 0.000
RMSDP=9.69D-09 MaxDP=1.44D-07 DE=-1.89D-11 OVMax= 4.36D-07
SCF Done: E(UHF) = -262.669873446 A.U. after 12 cycles
NFock= 12 Conv=0.97D-08 -V/T= 2.0011
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 2.623847730579D+02 PE=-1.029813881154D+03 EE= 2.964889415650D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Nov 3 16:58:55 2020, MaxMem= 33554432 cpu: 283.1
(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 1.16D-04
Largest core mixing into a valence orbital is 5.37D-05
Largest valence mixing into a core orbital is 1.16D-04
Largest core mixing into a valence orbital is 5.37D-05
Range of M.O.s used for correlation: 7 104
NBasis= 104 NAE= 21 NBE= 21 NFC= 6 NFV= 0
NROrb= 98 NOA= 15 NOB= 15 NVA= 83 NVB= 83
Leave Link 801 at Tue Nov 3 16:59:00 2020, MaxMem= 33554432 cpu: 5.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1.
Semi-Direct transformation.
ModeAB= 4 MOrb= 98 LenV= 33095741
LASXX= 12072271 LTotXX= 12072271 LenRXX= 35604472
LTotAB= 23532201 MaxLAS= 15576561 LenRXY= 0
NonZer= 47676743 LenScr= 72810496 LnRSAI= 30838444
LnScr1= 46858240 LExtra= 0 Total= 186111652
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=1 Pass 1: I= 1 to 98.
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= 98 LenV= 33095741
LASXX= 12072271 LTotXX= 12072271 LenRXX= 12072271
LTotAB= 0 MaxLAS= 15576561 LenRXY= 0
NonZer= 24144542 LenScr= 36765696 LnRSAI= 30838444
LnScr1= 46858240 LExtra= 0 Total= 126534651
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=2 Pass 1: I= 1 to 98.
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 = 0.4335011747D-01 E2= -0.1136422204D+00
alpha-beta T2 = 0.2208889627D+00 E2= -0.6114561398D+00
beta-beta T2 = 0.4335011747D-01 E2= -0.1136422204D+00
ANorm= 0.1143498665D+01
E2 = -0.8387405805D+00 EUMP2 = -0.26350861402616D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.26266987345D+03 E(PMP2)= -0.26350861403D+03
Leave Link 804 at Tue Nov 3 18:00:51 2020, MaxMem= 33554432 cpu: 3709.6
(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)= -0.26352714933D+03
MP4(D)= -0.23459448D-01
MP4(S)= -0.77144520D-02
MP4(R+Q)= 0.24477376D-01
Time for triples= 793.63 seconds.
MP4(T)= -0.43953384D-01
E3= -0.18535299D-01 EUMP3= -0.26352714933D+03
E4(DQ)= 0.10179277D-02 UMP4(DQ)= -0.26352613140D+03
E4(SDQ)= -0.66965243D-02 UMP4(SDQ)= -0.26353384585D+03
E4(SDTQ)= -0.50649908D-01 UMP4(SDTQ)= -0.26357779923D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
E(VAR1)= -0.26332548905D+03 E(CISD,4)= -0.26330033568D+03
Largest amplitude= 7.41D-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 -262.669873 -263.508614 -263.527149 -263.577799
s+1,s+2 0.00000 0.00000 -262.669873 -263.508614 -263.527149 -263.577799
s+1 to s+3 0.00000 0.00000 -262.669873 -263.508614 -263.527149 -263.577799
s+1 to s+4 0.00000 0.00000 -262.669873 -263.508614 -263.527149 -263.577799
s+1 to s+5 0.00000 0.00000 -262.669873
s+1 to s+6 0.00000 0.00000 -262.669873
Leave Link 916 at Tue Nov 3 18:17:43 2020, MaxMem= 33554432 cpu: 1012.1
(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 973326060 words of disk space.
Time for triples= 3896.08 seconds.
Disk space used for TT scratch files : 1929781125 words
E5TTaaa = 0.66338190D-05
Memory failure in Transp: NI= 83 NJ= 23250375 MDV= 33554236.
Error termination via Lnk1e in /share/apps/gaussian/g09d01/nehalem/g09/l915.exe at Wed Nov 4 00:21:47 2020.
Job cpu time: 0 days 7 hours 28 minutes 8.8 seconds.
File lengths (MBytes): RWF= 52771 Int= 0 D2E= 0 Chk= 1 Scr= 1

19
output/MP5/pyridine_MP5.inp Normal file
View File

@ -0,0 +1,19 @@
%nproc=8
#p MP5/cc-pvdz pop=full unit=au
pyridine
0 1
C 0.00000000 0.00000000 -2.66451139
C 0.00000000 2.25494985 -1.32069889
C 0.00000000 -2.25494985 -1.32069889
C 0.00000000 2.15398594 1.30669632
C 0.00000000 -2.15398594 1.30669632
N 0.00000000 0.00000000 2.62778932
H 0.00000000 0.00000000 -4.70641516
H 0.00000000 4.05768507 -2.27625442
H 0.00000000 -4.05768507 -2.27625442
H 0.00000000 3.88059079 2.40341581
H 0.00000000 -3.88059079 2.40341581

598
output/MP5/pyridine_MP5.out Normal file
View File

@ -0,0 +1,598 @@
Entering Gaussian System, Link 0=g09
Input=pyridine_MP5.inp
Output=pyridine_MP5.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145062/Gau-6504.inp" -scrdir="/mnt/beegfs/tmpdir/1145062/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 6505.
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 16:53:30 2020, MaxMem= 0 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
--------
pyridine
--------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0. 0. -2.66451
C 0. 2.25495 -1.3207
C 0. -2.25495 -1.3207
C 0. 2.15399 1.3067
C 0. -2.15399 1.3067
N 0. 0. 2.62779
H 0. 0. -4.70642
H 0. 4.05769 -2.27625
H 0. -4.05769 -2.27625
H 0. 3.88059 2.40342
H 0. -3.88059 2.40342
NAtoms= 11 NQM= 11 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 10
IAtWgt= 12 12 12 12 12 14 1 1 1 1
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 0 2 1 1 1 1
AtZEff= 0.0000000 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 0.0000000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Atom 11
IAtWgt= 1
AtmWgt= 1.0078250
NucSpn= 1
AtZEff= 0.0000000
NQMom= 0.0000000
NMagM= 2.7928460
AtZNuc= 1.0000000
Leave Link 101 at Tue Nov 3 16:53:31 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 0.000000 -1.409999
2 6 0 0.000000 1.193268 -0.698884
3 6 0 0.000000 -1.193268 -0.698884
4 6 0 0.000000 1.139840 0.691474
5 6 0 0.000000 -1.139840 0.691474
6 7 0 0.000000 0.000000 1.390566
7 1 0 0.000000 0.000000 -2.490528
8 1 0 0.000000 2.147234 -1.204542
9 1 0 0.000000 -2.147234 -1.204542
10 1 0 0.000000 2.053520 1.271833
11 1 0 0.000000 -2.053520 1.271833
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 1.389091 0.000000
3 C 1.389091 2.386536 0.000000
4 C 2.390695 1.391384 2.715969 0.000000
5 C 2.390695 2.715969 1.391384 2.279681 0.000000
6 N 2.800565 2.406177 2.406177 1.337148 1.337148
7 H 1.080529 2.152644 2.152644 3.379996 3.379996
8 H 2.157042 1.079695 3.378557 2.147026 3.794698
9 H 2.157042 3.378557 1.079695 3.794698 2.147026
10 H 3.377746 2.150292 3.798073 1.082417 3.245669
11 H 3.377746 3.798073 2.150292 3.245669 1.082417
6 7 8 9 10
6 N 0.000000
7 H 3.881094 0.000000
8 H 3.368264 2.502873 0.000000
9 H 3.368264 2.502873 4.294469 0.000000
10 H 2.056950 4.286292 2.478147 4.876348 0.000000
11 H 2.056950 4.286292 4.876348 2.478147 4.107040
11
11 H 0.000000
Stoichiometry C5H5N
Framework group C2V[C2(HCN),SGV(C4H4)]
Deg. of freedom 10
Full point group C2V NOp 4
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 0.000000 -1.382120
2 6 0 0.000000 1.193268 -0.671005
3 6 0 0.000000 -1.193268 -0.671005
4 6 0 0.000000 1.139840 0.719352
5 6 0 0.000000 -1.139840 0.719352
6 7 0 0.000000 0.000000 1.418445
7 1 0 0.000000 0.000000 -2.462649
8 1 0 0.000000 2.147234 -1.176664
9 1 0 0.000000 -2.147234 -1.176664
10 1 0 0.000000 2.053520 1.299711
11 1 0 0.000000 -2.053520 1.299711
---------------------------------------------------------------------
Rotational constants (GHZ): 6.0780465 5.8379033 2.9777775
Leave Link 202 at Tue Nov 3 16:53:32 2020, MaxMem= 33554432 cpu: 0.5
(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 157 were deleted.
There are 49 symmetry adapted cartesian basis functions of A1 symmetry.
There are 12 symmetry adapted cartesian basis functions of A2 symmetry.
There are 17 symmetry adapted cartesian basis functions of B1 symmetry.
There are 37 symmetry adapted cartesian basis functions of B2 symmetry.
There are 45 symmetry adapted basis functions of A1 symmetry.
There are 12 symmetry adapted basis functions of A2 symmetry.
There are 17 symmetry adapted basis functions of B1 symmetry.
There are 35 symmetry adapted basis functions of B2 symmetry.
109 basis functions, 233 primitive gaussians, 115 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 206.5219773519 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= 11 NActive= 11 NUniq= 7 SFac= 2.47D+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 16:53:32 2020, MaxMem= 33554432 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l302.exe)
NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1
NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.
One-electron integrals computed using PRISM.
One-electron integral symmetry used in STVInt
NBasis= 109 RedAO= T EigKep= 9.27D-04 NBF= 45 12 17 35
NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 45 12 17 35
Leave Link 302 at Tue Nov 3 16:53:48 2020, MaxMem= 33554432 cpu: 16.0
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Nov 3 16:53:50 2020, MaxMem= 33554432 cpu: 1.7
(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= -247.004685381446
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Alpha Orbitals:
Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1)
(B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2)
(A1)
Virtual (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2)
(B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1)
(A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2)
(A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B2)
(A1) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2)
(A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A2)
(B1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (A1) (B2)
(A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1)
(B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1)
Beta Orbitals:
Occupied (A1) (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1)
(B2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (B1) (A2)
(A1)
Virtual (B1) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B2)
(B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1)
(A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2)
(A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B2)
(A1) (B1) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2)
(A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A1) (A2)
(B1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (A1) (B2)
(A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1)
(B2) (A1) (B2) (A1) (B2) (A1) (B2) (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 16:54:04 2020, MaxMem= 33554432 cpu: 13.7
(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=22777050.
IVT= 60291 IEndB= 60291 NGot= 33554432 MDV= 24021451
LenX= 24021451 LenY= 24007785
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= 5995 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -246.519003761144
DIIS: error= 4.49D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -246.519003761144 IErMin= 1 ErrMin= 4.49D-02
ErrMax= 4.49D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.94D-01 BMatP= 8.94D-01
IDIUse=3 WtCom= 5.51D-01 WtEn= 4.49D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.474 Goal= None Shift= 0.000
Gap= 0.474 Goal= None Shift= 0.000
GapD= 0.474 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=5.87D-03 MaxDP=8.71D-02 OVMax= 1.23D-01
Cycle 2 Pass 1 IDiag 1:
E= -246.692482748205 Delta-E= -0.173478987061 Rises=F Damp=F
DIIS: error= 1.36D-02 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -246.692482748205 IErMin= 2 ErrMin= 1.36D-02
ErrMax= 1.36D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-02 BMatP= 8.94D-01
IDIUse=3 WtCom= 8.64D-01 WtEn= 1.36D-01
Coeff-Com: 0.171D+00 0.829D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.148D+00 0.852D+00
Gap= 0.466 Goal= None Shift= 0.000
Gap= 0.466 Goal= None Shift= 0.000
RMSDP=1.52D-03 MaxDP=2.06D-02 DE=-1.73D-01 OVMax= 3.87D-02
Cycle 3 Pass 1 IDiag 1:
E= -246.713502274048 Delta-E= -0.021019525843 Rises=F Damp=F
DIIS: error= 3.38D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -246.713502274048 IErMin= 3 ErrMin= 3.38D-03
ErrMax= 3.38D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-03 BMatP= 9.08D-02
IDIUse=3 WtCom= 9.66D-01 WtEn= 3.38D-02
Coeff-Com: -0.198D-01 0.161D+00 0.859D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.191D-01 0.155D+00 0.864D+00
Gap= 0.462 Goal= None Shift= 0.000
Gap= 0.462 Goal= None Shift= 0.000
RMSDP=3.47D-04 MaxDP=6.19D-03 DE=-2.10D-02 OVMax= 1.12D-02
Cycle 4 Pass 1 IDiag 1:
E= -246.715095807515 Delta-E= -0.001593533467 Rises=F Damp=F
DIIS: error= 9.01D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -246.715095807515 IErMin= 4 ErrMin= 9.01D-04
ErrMax= 9.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.65D-04 BMatP= 6.24D-03
IDIUse=3 WtCom= 9.91D-01 WtEn= 9.01D-03
Coeff-Com: -0.722D-02 0.884D-02 0.156D+00 0.843D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.716D-02 0.877D-02 0.154D+00 0.844D+00
Gap= 0.462 Goal= None Shift= 0.000
Gap= 0.462 Goal= None Shift= 0.000
RMSDP=1.03D-04 MaxDP=1.98D-03 DE=-1.59D-03 OVMax= 4.15D-03
Cycle 5 Pass 1 IDiag 1:
E= -246.715167647144 Delta-E= -0.000071839629 Rises=F Damp=F
DIIS: error= 5.22D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -246.715167647144 IErMin= 5 ErrMin= 5.22D-04
ErrMax= 5.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-05 BMatP= 2.65D-04
IDIUse=3 WtCom= 9.95D-01 WtEn= 5.22D-03
Coeff-Com: -0.108D-03-0.144D-01-0.463D-01 0.247D+00 0.814D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.107D-03-0.143D-01-0.461D-01 0.245D+00 0.815D+00
Gap= 0.462 Goal= None Shift= 0.000
Gap= 0.462 Goal= None Shift= 0.000
RMSDP=4.53D-05 MaxDP=7.43D-04 DE=-7.18D-05 OVMax= 1.72D-03
Cycle 6 Pass 1 IDiag 1:
E= -246.715182824042 Delta-E= -0.000015176898 Rises=F Damp=F
DIIS: error= 7.26D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -246.715182824042 IErMin= 6 ErrMin= 7.26D-05
ErrMax= 7.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-06 BMatP= 4.70D-05
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.545D-03-0.147D-02-0.153D-01-0.701D-01 0.192D-01 0.107D+01
Coeff: 0.545D-03-0.147D-02-0.153D-01-0.701D-01 0.192D-01 0.107D+01
Gap= 0.463 Goal= None Shift= 0.000
Gap= 0.463 Goal= None Shift= 0.000
RMSDP=1.38D-05 MaxDP=2.08D-04 DE=-1.52D-05 OVMax= 5.80D-04
Cycle 7 Pass 1 IDiag 1:
E= -246.715184234289 Delta-E= -0.000001410247 Rises=F Damp=F
DIIS: error= 4.18D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -246.715184234289 IErMin= 7 ErrMin= 4.18D-05
ErrMax= 4.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-07 BMatP= 2.15D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.347D-04 0.673D-03 0.120D-02-0.128D-01-0.309D-01 0.160D-01
Coeff-Com: 0.103D+01
Coeff: 0.347D-04 0.673D-03 0.120D-02-0.128D-01-0.309D-01 0.160D-01
Coeff: 0.103D+01
Gap= 0.463 Goal= None Shift= 0.000
Gap= 0.463 Goal= None Shift= 0.000
RMSDP=4.73D-06 MaxDP=8.98D-05 DE=-1.41D-06 OVMax= 3.05D-04
Cycle 8 Pass 1 IDiag 1:
E= -246.715184531435 Delta-E= -0.000000297146 Rises=F Damp=F
DIIS: error= 2.57D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -246.715184531435 IErMin= 8 ErrMin= 2.57D-05
ErrMax= 2.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 3.17D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.231D-03 0.665D-03 0.594D-02 0.317D-01-0.101D-02-0.485D+00
Coeff-Com: 0.468D-01 0.140D+01
Coeff: -0.231D-03 0.665D-03 0.594D-02 0.317D-01-0.101D-02-0.485D+00
Coeff: 0.468D-01 0.140D+01
Gap= 0.463 Goal= None Shift= 0.000
Gap= 0.463 Goal= None Shift= 0.000
RMSDP=5.20D-06 MaxDP=1.13D-04 DE=-2.97D-07 OVMax= 3.17D-04
Cycle 9 Pass 1 IDiag 1:
E= -246.715184694226 Delta-E= -0.000000162791 Rises=F Damp=F
DIIS: error= 7.51D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -246.715184694226 IErMin= 9 ErrMin= 7.51D-06
ErrMax= 7.51D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.08D-09 BMatP= 1.23D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.919D-04-0.359D-03-0.283D-02-0.116D-01 0.923D-02 0.187D+00
Coeff-Com: -0.496D-01-0.756D+00 0.162D+01
Coeff: 0.919D-04-0.359D-03-0.283D-02-0.116D-01 0.923D-02 0.187D+00
Coeff: -0.496D-01-0.756D+00 0.162D+01
Gap= 0.463 Goal= None Shift= 0.000
Gap= 0.463 Goal= None Shift= 0.000
RMSDP=1.70D-06 MaxDP=3.37D-05 DE=-1.63D-07 OVMax= 9.62D-05
Cycle 10 Pass 1 IDiag 1:
E= -246.715184706444 Delta-E= -0.000000012217 Rises=F Damp=F
DIIS: error= 1.22D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -246.715184706444 IErMin=10 ErrMin= 1.22D-06
ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.41D-10 BMatP= 9.08D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.115D-04 0.556D-04 0.423D-03 0.135D-02-0.122D-02-0.278D-01
Coeff-Com: 0.372D-01 0.100D+00-0.396D+00 0.129D+01
Coeff: -0.115D-04 0.556D-04 0.423D-03 0.135D-02-0.122D-02-0.278D-01
Coeff: 0.372D-01 0.100D+00-0.396D+00 0.129D+01
Gap= 0.463 Goal= None Shift= 0.000
Gap= 0.463 Goal= None Shift= 0.000
RMSDP=2.37D-07 MaxDP=5.88D-06 DE=-1.22D-08 OVMax= 8.81D-06
Cycle 11 Pass 1 IDiag 1:
E= -246.715184706817 Delta-E= -0.000000000373 Rises=F Damp=F
DIIS: error= 4.61D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -246.715184706817 IErMin=11 ErrMin= 4.61D-07
ErrMax= 4.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.84D-11 BMatP= 5.41D-10
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.133D-04 0.534D-04 0.423D-03 0.162D-02-0.121D-02-0.286D-01
Coeff-Com: 0.127D-01 0.990D-01-0.271D+00 0.178D+00 0.101D+01
Coeff: -0.133D-04 0.534D-04 0.423D-03 0.162D-02-0.121D-02-0.286D-01
Coeff: 0.127D-01 0.990D-01-0.271D+00 0.178D+00 0.101D+01
Gap= 0.463 Goal= None Shift= 0.000
Gap= 0.463 Goal= None Shift= 0.000
RMSDP=1.18D-07 MaxDP=3.12D-06 DE=-3.73D-10 OVMax= 6.57D-06
Cycle 12 Pass 1 IDiag 1:
E= -246.715184706876 Delta-E= -0.000000000059 Rises=F Damp=F
DIIS: error= 8.79D-08 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -246.715184706876 IErMin=12 ErrMin= 8.79D-08
ErrMax= 8.79D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.60D-12 BMatP= 8.84D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.311D-05-0.131D-04-0.103D-03-0.386D-03 0.381D-03 0.682D-02
Coeff-Com: -0.394D-02-0.253D-01 0.815D-01-0.150D+00-0.129D+00 0.122D+01
Coeff: 0.311D-05-0.131D-04-0.103D-03-0.386D-03 0.381D-03 0.682D-02
Coeff: -0.394D-02-0.253D-01 0.815D-01-0.150D+00-0.129D+00 0.122D+01
Gap= 0.463 Goal= None Shift= 0.000
Gap= 0.463 Goal= None Shift= 0.000
RMSDP=2.04D-08 MaxDP=3.26D-07 DE=-5.95D-11 OVMax= 6.01D-07
Cycle 13 Pass 1 IDiag 1:
E= -246.715184706878 Delta-E= -0.000000000001 Rises=F Damp=F
DIIS: error= 1.07D-08 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -246.715184706878 IErMin=13 ErrMin= 1.07D-08
ErrMax= 1.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-14 BMatP= 3.60D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.130D-06 0.527D-06 0.502D-05 0.138D-04-0.310D-04-0.272D-03
Coeff-Com: 0.269D-03 0.126D-02-0.586D-02 0.210D-01-0.612D-02-0.232D+00
Coeff-Com: 0.122D+01
Coeff: -0.130D-06 0.527D-06 0.502D-05 0.138D-04-0.310D-04-0.272D-03
Coeff: 0.269D-03 0.126D-02-0.586D-02 0.210D-01-0.612D-02-0.232D+00
Coeff: 0.122D+01
Gap= 0.463 Goal= None Shift= 0.000
Gap= 0.463 Goal= None Shift= 0.000
RMSDP=3.52D-09 MaxDP=7.43D-08 DE=-1.42D-12 OVMax= 8.38D-08
SCF Done: E(UHF) = -246.715184707 A.U. after 13 cycles
NFock= 13 Conv=0.35D-08 -V/T= 2.0009
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 2.464834063967D+02 PE=-9.882484914200D+02 EE= 2.885279229645D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Nov 3 16:59:08 2020, MaxMem= 33554432 cpu: 302.8
(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 1.07D-04
Largest core mixing into a valence orbital is 5.35D-05
Largest valence mixing into a core orbital is 1.07D-04
Largest core mixing into a valence orbital is 5.35D-05
Range of M.O.s used for correlation: 7 109
NBasis= 109 NAE= 21 NBE= 21 NFC= 6 NFV= 0
NROrb= 103 NOA= 15 NOB= 15 NVA= 88 NVB= 88
Leave Link 801 at Tue Nov 3 16:59:14 2020, MaxMem= 33554432 cpu: 5.6
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1.
Semi-Direct transformation.
ModeAB= 4 MOrb= 103 LenV= 33061025
LASXX= 14670171 LTotXX= 14670171 LenRXX= 43356907
LTotAB= 28686736 MaxLAS= 20379580 LenRXY= 0
NonZer= 58027078 LenScr= 88080384 LnRSAI= 40367245
LnScr1= 61603840 LExtra= 0 Total= 233408376
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=1 Pass 1: I= 1 to 103.
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.
Begin second half transformation for I= 100.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 103 LenV= 33061025
LASXX= 14670171 LTotXX= 14670171 LenRXX= 14670171
LTotAB= 0 MaxLAS= 20379580 LenRXY= 0
NonZer= 29340342 LenScr= 44695552 LnRSAI= 40367245
LnScr1= 61603840 LExtra= 0 Total= 161336808
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=2 Pass 1: I= 1 to 103.
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.
Begin second half transformation for I= 100.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.4181397025D-01 E2= -0.1077743612D+00
alpha-beta T2 = 0.2156626500D+00 E2= -0.5919231042D+00
beta-beta T2 = 0.4181397025D-01 E2= -0.1077743612D+00
ANorm= 0.1139864286D+01
E2 = -0.8074718266D+00 EUMP2 = -0.24752265653344D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.24671518471D+03 E(PMP2)= -0.24752265653D+03
Leave Link 804 at Tue Nov 3 18:06:40 2020, MaxMem= 33554432 cpu: 4045.9
(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)= -0.24754922005D+03
MP4(D)= -0.21411591D-01
MP4(S)= -0.67581571D-02
MP4(R+Q)= 0.22705955D-01
Time for triples= 900.22 seconds.
MP4(T)= -0.40424463D-01
E3= -0.26563513D-01 EUMP3= -0.24754922005D+03
E4(DQ)= 0.12943632D-02 UMP4(DQ)= -0.24754792568D+03
E4(SDQ)= -0.54637939D-02 UMP4(SDQ)= -0.24755468384D+03
E4(SDTQ)= -0.45888257D-01 UMP4(SDTQ)= -0.24759510830D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
E(VAR1)= -0.24735710065D+03 E(CISD,4)= -0.24733572108D+03
Largest amplitude= 7.21D-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 -246.715185 -247.522657 -247.549220 -247.595108
s+1,s+2 0.00000 0.00000 -246.715185 -247.522657 -247.549220 -247.595108
s+1 to s+3 0.00000 0.00000 -246.715185 -247.522657 -247.549220 -247.595108
s+1 to s+4 0.00000 0.00000 -246.715185 -247.522657 -247.549220 -247.595108
s+1 to s+5 0.00000 0.00000 -246.715185
s+1 to s+6 0.00000 0.00000 -246.715185
Leave Link 916 at Tue Nov 3 18:25:13 2020, MaxMem= 33554432 cpu: 1112.6
(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 1160981360 words of disk space.
Time for triples= 4217.22 seconds.
Disk space used for TT scratch files : 2299968000 words
E5TTaaa = -0.51743421D-05
Memory failure in Transp: NI= 88 NJ= 26136000 MDV= 33554226.
Error termination via Lnk1e in /share/apps/gaussian/g09d01/nehalem/g09/l915.exe at Wed Nov 4 02:04:47 2020.
Job cpu time: 0 days 9 hours 11 minutes 15.3 seconds.
File lengths (MBytes): RWF= 62950 Int= 0 D2E= 0 Chk= 1 Scr= 1

18
output/MP5/pyrimidine_MP5.inp Normal file
View File

@ -0,0 +1,18 @@
%nproc=8
#p MP5/cc-pvdz pop=full unit=au
pyrimidine
0 1
C 0.00000000 0.00000000 2.41518350
C 0.00000000 -0.00000000 -2.60410885
C 0.00000000 2.23272561 -1.22869402
C 0.00000000 -2.23272561 -1.22869402
N 0.00000000 2.26214196 1.29619742
N 0.00000000 -2.26214196 1.29619742
H 0.00000000 0.00000000 4.45780256
H 0.00000000 0.00000000 -4.64120942
H 0.00000000 4.05149341 -2.16351748
H 0.00000000 -4.05149341 -2.16351748

581
output/MP5/pyrimidine_MP5.out Normal file
View File

@ -0,0 +1,581 @@
Entering Gaussian System, Link 0=g09
Input=pyrimidine_MP5.inp
Output=pyrimidine_MP5.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145064/Gau-5208.inp" -scrdir="/mnt/beegfs/tmpdir/1145064/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 5209.
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 16:53:41 2020, MaxMem= 0 cpu: 0.3
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
----------
pyrimidine
----------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0. 0. 2.41518
C 0. 0. -2.60411
C 0. 2.23273 -1.22869
C 0. -2.23273 -1.22869
N 0. 2.26214 1.2962
N 0. -2.26214 1.2962
H 0. 0. 4.4578
H 0. 0. -4.64121
H 0. 4.05149 -2.16352
H 0. -4.05149 -2.16352
NAtoms= 10 NQM= 10 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 10
IAtWgt= 12 12 12 12 14 14 1 1 1 1
AtmWgt= 12.0000000 12.0000000 12.0000000 12.0000000 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 1.0078250
NucSpn= 0 0 0 0 2 2 1 1 1 1
AtZEff= 0.0000000 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 0.0000000 2.0440000 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 0.4037610 2.7928460 2.7928460 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 6.0000000 6.0000000 7.0000000 7.0000000 1.0000000 1.0000000 1.0000000 1.0000000
Leave Link 101 at Tue Nov 3 16:53:42 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 0.000000 1.278060
2 6 0 0.000000 0.000000 -1.378035
3 6 0 0.000000 1.181508 -0.650197
4 6 0 0.000000 -1.181508 -0.650197
5 7 0 0.000000 1.197074 0.685918
6 7 0 0.000000 -1.197074 0.685918
7 1 0 0.000000 0.000000 2.358968
8 1 0 0.000000 0.000000 -2.456022
9 1 0 0.000000 2.143958 -1.144884
10 1 0 0.000000 -2.143958 -1.144884
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 2.656095 0.000000
3 C 2.261445 1.387699 0.000000
4 C 2.261445 1.387699 2.363015 0.000000
5 N 1.335522 2.385978 1.336206 2.728159 0.000000
6 N 1.335522 2.385978 2.728159 1.336206 2.394148
7 H 1.080907 3.737003 3.232805 3.232805 2.057202
8 H 3.734082 1.077987 2.158000 2.158000 3.362257
9 H 3.235307 2.156598 1.082140 3.362058 2.061171
10 H 3.235307 2.156598 3.362058 1.082140 3.809768
6 7 8 9 10
6 N 0.000000
7 H 2.057202 0.000000
8 H 3.362257 4.814990 0.000000
9 H 3.809768 4.107741 2.513093 0.000000
10 H 2.061171 4.107741 2.513093 4.287916 0.000000
Stoichiometry C4H4N2
Framework group C2V[C2(HCCH),SGV(C2H2N2)]
Deg. of freedom 9
Full point group C2V NOp 4
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 0.000000 -1.306302
2 6 0 0.000000 0.000000 1.349793
3 6 0 0.000000 1.181508 0.621954
4 6 0 0.000000 -1.181508 0.621954
5 7 0 0.000000 1.197074 -0.714161
6 7 0 0.000000 -1.197074 -0.714161
7 1 0 0.000000 0.000000 -2.387210
8 1 0 0.000000 0.000000 2.427780
9 1 0 0.000000 2.143958 1.116642
10 1 0 0.000000 -2.143958 1.116642
---------------------------------------------------------------------
Rotational constants (GHZ): 6.3139900 6.0962112 3.1015949
Leave Link 202 at Tue Nov 3 16:53:42 2020, MaxMem= 33554432 cpu: 0.5
(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 152 were deleted.
There are 48 symmetry adapted cartesian basis functions of A1 symmetry.
There are 11 symmetry adapted cartesian basis functions of A2 symmetry.
There are 17 symmetry adapted cartesian basis functions of B1 symmetry.
There are 34 symmetry adapted cartesian basis functions of B2 symmetry.
There are 44 symmetry adapted basis functions of A1 symmetry.
There are 11 symmetry adapted basis functions of A2 symmetry.
There are 17 symmetry adapted basis functions of B1 symmetry.
There are 32 symmetry adapted basis functions of B2 symmetry.
104 basis functions, 226 primitive gaussians, 110 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 209.2515402214 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= 10 NActive= 10 NUniq= 7 SFac= 2.04D+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 16:53:43 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= 104 RedAO= T EigKep= 1.90D-03 NBF= 44 11 17 32
NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 44 11 17 32
Leave Link 302 at Tue Nov 3 16:54:00 2020, MaxMem= 33554432 cpu: 16.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Nov 3 16:54:02 2020, MaxMem= 33554432 cpu: 1.7
(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= -262.939736275103
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Alpha Orbitals:
Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2)
(A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1)
(B2)
Virtual (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1)
(B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A2)
(A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B1)
(B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1)
(A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B2) (B1)
(B2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2)
(B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1)
(B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2)
(A1) (B2) (A1)
Beta Orbitals:
Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B2) (A1) (B2)
(A1) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B1)
(B2)
Virtual (A2) (B1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A1)
(B2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A2)
(A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) (A2) (B1)
(B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (A2) (B1)
(A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B2) (B1)
(B2) (A1) (B2) (A1) (B2) (B1) (A2) (B1) (A1) (A2)
(B2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A2) (A1)
(B2) (B1) (A1) (A1) (A2) (B2) (A1) (B2) (A1) (B2)
(A1) (B2) (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 16:54:17 2020, MaxMem= 33554432 cpu: 13.8
(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=18895679.
IVT= 56822 IEndB= 56822 NGot= 33554432 MDV= 25650669
LenX= 25650669 LenY= 25638128
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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -262.561514674733
DIIS: error= 3.69D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -262.561514674733 IErMin= 1 ErrMin= 3.69D-02
ErrMax= 3.69D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-01 BMatP= 7.99D-01
IDIUse=3 WtCom= 6.31D-01 WtEn= 3.69D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.486 Goal= None Shift= 0.000
Gap= 0.486 Goal= None Shift= 0.000
GapD= 0.486 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=5.11D-03 MaxDP=8.41D-02 OVMax= 1.13D-01
Cycle 2 Pass 1 IDiag 1:
E= -262.699698759483 Delta-E= -0.138184084750 Rises=F Damp=F
DIIS: error= 9.00D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -262.699698759483 IErMin= 2 ErrMin= 9.00D-03
ErrMax= 9.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.79D-02 BMatP= 7.99D-01
IDIUse=3 WtCom= 9.10D-01 WtEn= 9.00D-02
Coeff-Com: 0.122D+00 0.878D+00
Coeff-En: 0.000D+00 0.100D+01
Coeff: 0.111D+00 0.889D+00
Gap= 0.484 Goal= None Shift= 0.000
Gap= 0.484 Goal= None Shift= 0.000
RMSDP=1.30D-03 MaxDP=2.15D-02 DE=-1.38D-01 OVMax= 3.97D-02
Cycle 3 Pass 1 IDiag 1:
E= -262.712289478188 Delta-E= -0.012590718704 Rises=F Damp=F
DIIS: error= 2.96D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -262.712289478188 IErMin= 3 ErrMin= 2.96D-03
ErrMax= 2.96D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-03 BMatP= 5.79D-02
IDIUse=3 WtCom= 9.70D-01 WtEn= 2.96D-02
Coeff-Com: -0.216D-01 0.183D+00 0.838D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.209D-01 0.178D+00 0.843D+00
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=3.02D-04 MaxDP=6.36D-03 DE=-1.26D-02 OVMax= 1.01D-02
Cycle 4 Pass 1 IDiag 1:
E= -262.713573868681 Delta-E= -0.001284390493 Rises=F Damp=F
DIIS: error= 9.57D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -262.713573868681 IErMin= 4 ErrMin= 9.57D-04
ErrMax= 9.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-04 BMatP= 5.32D-03
IDIUse=3 WtCom= 9.90D-01 WtEn= 9.57D-03
Coeff-Com: -0.554D-02 0.305D-02 0.107D+00 0.896D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.549D-02 0.302D-02 0.106D+00 0.897D+00
Gap= 0.479 Goal= None Shift= 0.000
Gap= 0.479 Goal= None Shift= 0.000
RMSDP=8.49D-05 MaxDP=2.06D-03 DE=-1.28D-03 OVMax= 4.50D-03
Cycle 5 Pass 1 IDiag 1:
E= -262.713633844662 Delta-E= -0.000059975982 Rises=F Damp=F
DIIS: error= 3.29D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -262.713633844662 IErMin= 5 ErrMin= 3.29D-04
ErrMax= 3.29D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-05 BMatP= 1.76D-04
IDIUse=3 WtCom= 9.97D-01 WtEn= 3.29D-03
Coeff-Com: 0.561D-03-0.155D-01-0.584D-01 0.214D+00 0.860D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.559D-03-0.154D-01-0.582D-01 0.213D+00 0.860D+00
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=3.99D-05 MaxDP=6.20D-04 DE=-6.00D-05 OVMax= 1.89D-03
Cycle 6 Pass 1 IDiag 1:
E= -262.713648112065 Delta-E= -0.000014267402 Rises=F Damp=F
DIIS: error= 1.57D-04 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -262.713648112065 IErMin= 6 ErrMin= 1.57D-04
ErrMax= 1.57D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.29D-06 BMatP= 3.37D-05
IDIUse=3 WtCom= 9.98D-01 WtEn= 1.57D-03
Coeff-Com: 0.635D-03-0.166D-02-0.221D-01-0.727D-01 0.674D-01 0.103D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.634D-03-0.166D-02-0.220D-01-0.726D-01 0.673D-01 0.103D+01
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=1.69D-05 MaxDP=3.29D-04 DE=-1.43D-05 OVMax= 1.01D-03
Cycle 7 Pass 1 IDiag 1:
E= -262.713651323836 Delta-E= -0.000003211771 Rises=F Damp=F
DIIS: error= 6.51D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -262.713651323836 IErMin= 7 ErrMin= 6.51D-05
ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.73D-07 BMatP= 4.29D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.752D-04 0.219D-02 0.561D-02-0.455D-02-0.872D-01-0.210D+00
Coeff-Com: 0.129D+01
Coeff: -0.752D-04 0.219D-02 0.561D-02-0.455D-02-0.872D-01-0.210D+00
Coeff: 0.129D+01
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=1.06D-05 MaxDP=2.14D-04 DE=-3.21D-06 OVMax= 6.50D-04
Cycle 8 Pass 1 IDiag 1:
E= -262.713652442762 Delta-E= -0.000001118927 Rises=F Damp=F
DIIS: error= 3.37D-05 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -262.713652442762 IErMin= 8 ErrMin= 3.37D-05
ErrMax= 3.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-07 BMatP= 8.73D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.223D-03 0.809D-03 0.607D-02 0.344D-01-0.193D-01-0.498D+00
Coeff-Com: 0.265D+00 0.121D+01
Coeff: -0.223D-03 0.809D-03 0.607D-02 0.344D-01-0.193D-01-0.498D+00
Coeff: 0.265D+00 0.121D+01
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=8.14D-06 MaxDP=1.68D-04 DE=-1.12D-06 OVMax= 4.85D-04
Cycle 9 Pass 1 IDiag 1:
E= -262.713652785341 Delta-E= -0.000000342579 Rises=F Damp=F
DIIS: error= 4.56D-06 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -262.713652785341 IErMin= 9 ErrMin= 4.56D-06
ErrMax= 4.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-08 BMatP= 3.55D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.352D-04-0.277D-03-0.157D-02-0.300D-02 0.118D-01 0.647D-01
Coeff-Com: -0.746D-01-0.283D+00 0.129D+01
Coeff: 0.352D-04-0.277D-03-0.157D-02-0.300D-02 0.118D-01 0.647D-01
Coeff: -0.746D-01-0.283D+00 0.129D+01
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=1.60D-06 MaxDP=3.09D-05 DE=-3.43D-07 OVMax= 8.74D-05
Cycle 10 Pass 1 IDiag 1:
E= -262.713652796080 Delta-E= -0.000000010739 Rises=F Damp=F
DIIS: error= 1.65D-06 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -262.713652796080 IErMin=10 ErrMin= 1.65D-06
ErrMax= 1.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-09 BMatP= 1.16D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.335D-04-0.157D-03-0.108D-02-0.411D-02 0.582D-02 0.663D-01
Coeff-Com: -0.286D-01-0.210D+00 0.314D+00 0.858D+00
Coeff: 0.335D-04-0.157D-03-0.108D-02-0.411D-02 0.582D-02 0.663D-01
Coeff: -0.286D-01-0.210D+00 0.314D+00 0.858D+00
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=3.05D-07 MaxDP=4.97D-06 DE=-1.07D-08 OVMax= 6.43D-06
Cycle 11 Pass 1 IDiag 1:
E= -262.713652796598 Delta-E= -0.000000000518 Rises=F Damp=F
DIIS: error= 5.06D-07 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=11 EnMin= -262.713652796598 IErMin=11 ErrMin= 5.06D-07
ErrMax= 5.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-11 BMatP= 1.40D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.117D-04 0.630D-04 0.428D-03 0.132D-02-0.242D-02-0.247D-01
Coeff-Com: 0.167D-01 0.718D-01-0.172D+00-0.319D+00 0.143D+01
Coeff: -0.117D-04 0.630D-04 0.428D-03 0.132D-02-0.242D-02-0.247D-01
Coeff: 0.167D-01 0.718D-01-0.172D+00-0.319D+00 0.143D+01
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=1.28D-07 MaxDP=1.91D-06 DE=-5.18D-10 OVMax= 4.77D-06
Cycle 12 Pass 1 IDiag 1:
E= -262.713652796659 Delta-E= -0.000000000061 Rises=F Damp=F
DIIS: error= 6.87D-08 at cycle 12 NSaved= 12.
NSaved=12 IEnMin=12 EnMin= -262.713652796659 IErMin=12 ErrMin= 6.87D-08
ErrMax= 6.87D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.63D-12 BMatP= 7.75D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.267D-05-0.152D-04-0.101D-03-0.309D-03 0.656D-03 0.571D-02
Coeff-Com: -0.421D-02-0.174D-01 0.513D-01 0.540D-01-0.444D+00 0.135D+01
Coeff: 0.267D-05-0.152D-04-0.101D-03-0.309D-03 0.656D-03 0.571D-02
Coeff: -0.421D-02-0.174D-01 0.513D-01 0.540D-01-0.444D+00 0.135D+01
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=1.93D-08 MaxDP=3.63D-07 DE=-6.09D-11 OVMax= 6.38D-07
Cycle 13 Pass 1 IDiag 1:
E= -262.713652796663 Delta-E= -0.000000000004 Rises=F Damp=F
DIIS: error= 1.00D-08 at cycle 13 NSaved= 13.
NSaved=13 IEnMin=13 EnMin= -262.713652796663 IErMin=13 ErrMin= 1.00D-08
ErrMax= 1.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.14D-14 BMatP= 2.63D-12
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.208D-06 0.122D-05 0.877D-05 0.212D-04-0.668D-04-0.419D-03
Coeff-Com: 0.394D-03 0.136D-02-0.522D-02-0.294D-02 0.543D-01-0.317D+00
Coeff-Com: 0.127D+01
Coeff: -0.208D-06 0.122D-05 0.877D-05 0.212D-04-0.668D-04-0.419D-03
Coeff: 0.394D-03 0.136D-02-0.522D-02-0.294D-02 0.543D-01-0.317D+00
Coeff: 0.127D+01
Gap= 0.480 Goal= None Shift= 0.000
Gap= 0.480 Goal= None Shift= 0.000
RMSDP=3.52D-09 MaxDP=5.01D-08 DE=-4.32D-12 OVMax= 1.34D-07
SCF Done: E(UHF) = -262.713652797 A.U. after 13 cycles
NFock= 13 Conv=0.35D-08 -V/T= 2.0011
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 2.624194631982D+02 PE=-1.031928947216D+03 EE= 2.975442909994D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Nov 3 16:59:24 2020, MaxMem= 33554432 cpu: 306.0
(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 1.07D-04
Largest core mixing into a valence orbital is 5.11D-05
Largest valence mixing into a core orbital is 1.07D-04
Largest core mixing into a valence orbital is 5.11D-05
Range of M.O.s used for correlation: 7 104
NBasis= 104 NAE= 21 NBE= 21 NFC= 6 NFV= 0
NROrb= 98 NOA= 15 NOB= 15 NVA= 83 NVB= 83
Leave Link 801 at Tue Nov 3 16:59:30 2020, MaxMem= 33554432 cpu: 5.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1.
Semi-Direct transformation.
ModeAB= 4 MOrb= 98 LenV= 33094562
LASXX= 12072271 LTotXX= 12072271 LenRXX= 35604472
LTotAB= 23532201 MaxLAS= 17516961 LenRXY= 0
NonZer= 47676743 LenScr= 72810496 LnRSAI= 34680044
LnScr1= 53346304 LExtra= 0 Total= 196441316
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=1 Pass 1: I= 1 to 98.
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= 98 LenV= 33094562
LASXX= 12072271 LTotXX= 12072271 LenRXX= 12072271
LTotAB= 0 MaxLAS= 17516961 LenRXY= 0
NonZer= 24144542 LenScr= 36765696 LnRSAI= 34680044
LnScr1= 53346304 LExtra= 0 Total= 136864315
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=2 Pass 1: I= 1 to 98.
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 = 0.4202471513D-01 E2= -0.1124625019D+00
alpha-beta T2 = 0.2142197392D+00 E2= -0.6051324881D+00
beta-beta T2 = 0.4202471513D-01 E2= -0.1124625019D+00
ANorm= 0.1139416153D+01
E2 = -0.8300574918D+00 EUMP2 = -0.26354371028849D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.26271365280D+03 E(PMP2)= -0.26354371029D+03
Leave Link 804 at Tue Nov 3 18:00:13 2020, MaxMem= 33554432 cpu: 3642.2
(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)= -0.26356326501D+03
MP4(D)= -0.21764519D-01
MP4(S)= -0.83655564D-02
MP4(R+Q)= 0.22803319D-01
Time for triples= 799.69 seconds.
MP4(T)= -0.42327664D-01
E3= -0.19554720D-01 EUMP3= -0.26356326501D+03
E4(DQ)= 0.10387994D-02 UMP4(DQ)= -0.26356222621D+03
E4(SDQ)= -0.73267571D-02 UMP4(SDQ)= -0.26357059177D+03
E4(SDTQ)= -0.49654421D-01 UMP4(SDTQ)= -0.26361291943D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
E(VAR1)= -0.26336807195D+03 E(CISD,4)= -0.26334581453D+03
Largest amplitude= 6.73D-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 -262.713653 -263.543710 -263.563265 -263.612919
s+1,s+2 0.00000 0.00000 -262.713653 -263.543710 -263.563265 -263.612919
s+1 to s+3 0.00000 0.00000 -262.713653 -263.543710 -263.563265 -263.612919
s+1 to s+4 0.00000 0.00000 -262.713653 -263.543710 -263.563265 -263.612919
s+1 to s+5 0.00000 0.00000 -262.713653
s+1 to s+6 0.00000 0.00000 -262.713653
Leave Link 916 at Tue Nov 3 18:17:12 2020, MaxMem= 33554432 cpu: 1018.5
(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 973326060 words of disk space.
Time for triples= 4165.89 seconds.
Disk space used for TT scratch files : 1929781125 words
E5TTaaa = 0.94476671D-05
Memory failure in Transp: NI= 83 NJ= 23250375 MDV= 33554236.
Error termination via Lnk1e in /share/apps/gaussian/g09d01/nehalem/g09/l915.exe at Wed Nov 4 00:19:43 2020.
Job cpu time: 0 days 7 hours 25 minutes 59.5 seconds.
File lengths (MBytes): RWF= 52771 Int= 0 D2E= 0 Chk= 1 Scr= 1

18
output/MP5/pyrrole_MP5.inp Normal file
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@ -0,0 +1,18 @@
%nproc=8
#p MP5/cc-pvdz pop=full unit=au
pyrrole
0 1
C 0.00000000 2.11924634 0.62676569
C 0.00000000 -2.11924634 0.62676569
C 0.00000000 1.34568862 -1.85506908
C 0.00000000 -1.34568862 -1.85506908
N 0.00000000 0.00000000 2.10934391
H 0.00000000 0.00000000 4.00257355
H 0.00000000 3.97648410 1.44830201
H 0.00000000 -3.97648410 1.44830201
H 0.00000000 2.56726559 -3.47837232
H 0.00000000 -2.56726559 -3.47837232

7697
output/MP5/pyrrole_MP5.out Normal file
View File

File diff suppressed because it is too large Load Diff

7
output/MP5/run_g09.sh Normal file
View File

@ -0,0 +1,7 @@
#! /bin/bash
#SBATCH -p xeonv1_mono -c 1 -n 1 -N 1
module load g09/d01
g09 $1.inp $1.out

16
output/MP5/tetrazine_MP5.inp Normal file
View File

@ -0,0 +1,16 @@
%nproc=8
#p MP5/cc-pvdz pop=full unit=au
tetrazine
0 1
C 0.00000000 0.00000000 2.38208164
C 0.00000000 0.00000000 -2.38208164
N 2.25673244 0.00000000 1.24973261
N -2.25673244 0.00000000 1.24973261
N 2.25673244 0.00000000 -1.24973261
N -2.25673244 0.00000000 -1.24973261
H 0.00000000 0.00000000 4.41850901
H 0.00000000 0.00000000 -4.41850901

548
output/MP5/tetrazine_MP5.out Normal file
View File

@ -0,0 +1,548 @@
Entering Gaussian System, Link 0=g09
Input=tetrazine_MP5.inp
Output=tetrazine_MP5.out
Initial command:
/share/apps/gaussian/g09d01/nehalem/g09/l1.exe "/mnt/beegfs/tmpdir/1145065/Gau-5276.inp" -scrdir="/mnt/beegfs/tmpdir/1145065/"
Entering Link 1 = /share/apps/gaussian/g09d01/nehalem/g09/l1.exe PID= 5277.
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 16:53:46 2020, MaxMem= 0 cpu: 0.4
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l101.exe)
---------
tetrazine
---------
Symbolic Z-matrix:
Charge = 0 Multiplicity = 1
C 0. 0. 2.38208
C 0. 0. -2.38208
N 2.25673 0. 1.24973
N -2.25673 0. 1.24973
N 2.25673 0. -1.24973
N -2.25673 0. -1.24973
H 0. 0. 4.41851
H 0. 0. -4.41851
NAtoms= 8 NQM= 8 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
IAtWgt= 12 12 14 14 14 14 1 1
AtmWgt= 12.0000000 12.0000000 14.0030740 14.0030740 14.0030740 14.0030740 1.0078250 1.0078250
NucSpn= 0 0 2 2 2 2 1 1
AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
NQMom= 0.0000000 0.0000000 2.0440000 2.0440000 2.0440000 2.0440000 0.0000000 0.0000000
NMagM= 0.0000000 0.0000000 0.4037610 0.4037610 0.4037610 0.4037610 2.7928460 2.7928460
AtZNuc= 6.0000000 6.0000000 7.0000000 7.0000000 7.0000000 7.0000000 1.0000000 1.0000000
Leave Link 101 at Tue Nov 3 16:53:47 2020, MaxMem= 33554432 cpu: 0.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l202.exe)
Input orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 1.260543
2 6 0 0.000000 0.000000 -1.260543
3 7 0 1.194211 0.000000 0.661330
4 7 0 -1.194211 0.000000 0.661330
5 7 0 1.194211 0.000000 -0.661330
6 7 0 -1.194211 0.000000 -0.661330
7 1 0 0.000000 0.000000 2.338174
8 1 0 0.000000 0.000000 -2.338174
---------------------------------------------------------------------
Distance matrix (angstroms):
1 2 3 4 5
1 C 0.000000
2 C 2.521087 0.000000
3 N 1.336113 2.262684 0.000000
4 N 1.336113 2.262684 2.388423 0.000000
5 N 2.262684 1.336113 1.322660 2.730200 0.000000
6 N 2.262684 1.336113 2.730200 1.322660 2.388423
7 H 1.077631 3.598718 2.058628 2.058628 3.228493
8 H 3.598718 1.077631 3.228493 3.228493 2.058628
6 7 8
6 N 0.000000
7 H 3.228493 0.000000
8 H 2.058628 4.676349 0.000000
Stoichiometry C2H2N4
Framework group D2H[C2"(HC.CH),SG(N4)]
Deg. of freedom 4
Full point group D2H NOp 8
Largest Abelian subgroup D2H NOp 8
Largest concise Abelian subgroup D2 NOp 4
Standard orientation:
---------------------------------------------------------------------
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 6 0 0.000000 0.000000 1.260543
2 6 0 0.000000 0.000000 -1.260543
3 7 0 0.000000 1.194211 0.661330
4 7 0 0.000000 -1.194211 0.661330
5 7 0 0.000000 1.194211 -0.661330
6 7 0 0.000000 -1.194211 -0.661330
7 1 0 0.000000 0.000000 2.338174
8 1 0 0.000000 0.000000 -2.338174
---------------------------------------------------------------------
Rotational constants (GHZ): 6.8616833 6.3266151 3.2916475
Leave Link 202 at Tue Nov 3 16:53:47 2020, MaxMem= 33554432 cpu: 0.5
(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 142 were deleted.
There are 22 symmetry adapted cartesian basis functions of AG symmetry.
There are 5 symmetry adapted cartesian basis functions of B1G symmetry.
There are 8 symmetry adapted cartesian basis functions of B2G symmetry.
There are 15 symmetry adapted cartesian basis functions of B3G symmetry.
There are 5 symmetry adapted cartesian basis functions of AU symmetry.
There are 22 symmetry adapted cartesian basis functions of B1U symmetry.
There are 15 symmetry adapted cartesian basis functions of B2U symmetry.
There are 8 symmetry adapted cartesian basis functions of B3U symmetry.
There are 20 symmetry adapted basis functions of AG symmetry.
There are 5 symmetry adapted basis functions of B1G symmetry.
There are 8 symmetry adapted basis functions of B2G symmetry.
There are 14 symmetry adapted basis functions of B3G symmetry.
There are 5 symmetry adapted basis functions of AU symmetry.
There are 20 symmetry adapted basis functions of B1U symmetry.
There are 14 symmetry adapted basis functions of B2U symmetry.
There are 8 symmetry adapted basis functions of B3U symmetry.
94 basis functions, 212 primitive gaussians, 100 cartesian basis functions
21 alpha electrons 21 beta electrons
nuclear repulsion energy 212.8576748110 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= 8 NActive= 8 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 16:53:48 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= 94 RedAO= T EigKep= 2.15D-03 NBF= 20 5 8 14 5 20 14 8
NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 20 5 8 14 5 20 14 8
Leave Link 302 at Tue Nov 3 16:54:07 2020, MaxMem= 33554432 cpu: 18.5
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l303.exe)
DipDrv: MaxL=1.
Leave Link 303 at Tue Nov 3 16:54:09 2020, MaxMem= 33554432 cpu: 1.8
(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= -294.758814856445
JPrj=0 DoOrth=F DoCkMO=F.
Initial guess orbital symmetries:
Alpha Orbitals:
Occupied (B1U) (B3G) (B2U) (AG) (B1U) (AG) (AG) (B2U) (B1U)
(B3G) (AG) (B2U) (AG) (B1U) (B3U) (B1G) (B2U)
(AG) (B2G) (B1U) (B3G)
Virtual (AU) (B3U) (B2G) (B1U) (AG) (B3G) (AG) (B1U) (B2U)
(B1U) (B3G) (B2U) (B3U) (AG) (B2G) (AG) (B3G)
(B1U) (B2U) (AG) (B1U) (B1G) (B3U) (AG) (B1U)
(B3G) (AU) (B1U) (AG) (B2G) (B2U) (B3U) (B1G)
(B2G) (B3G) (B1U) (AU) (B2U) (AG) (AG) (B3G) (B3U)
(B2U) (B1G) (B3G) (B2U) (AG) (B1U) (B3U) (B2G)
(B1U) (B1U) (B2U) (AG) (B3U) (B3G) (B1G) (AU)
(B2G) (AG) (B2U) (B1U) (AG) (B3G) (B2G) (B2U)
(AU) (AG) (B1U) (B1U) (B3G) (B3G) (B1U)
Beta Orbitals:
Occupied (B1U) (B3G) (B2U) (AG) (B1U) (AG) (AG) (B2U) (B1U)
(B3G) (AG) (B2U) (AG) (B1U) (B3U) (B1G) (B2U)
(AG) (B2G) (B1U) (B3G)
Virtual (AU) (B3U) (B2G) (B1U) (AG) (B3G) (AG) (B1U) (B2U)
(B1U) (B3G) (B2U) (B3U) (AG) (B2G) (AG) (B3G)
(B1U) (B2U) (AG) (B1U) (B1G) (B3U) (AG) (B1U)
(B3G) (AU) (B1U) (AG) (B2G) (B2U) (B3U) (B1G)
(B2G) (B3G) (B1U) (AU) (B2U) (AG) (AG) (B3G) (B3U)
(B2U) (B1G) (B3G) (B2U) (AG) (B1U) (B3U) (B2G)
(B1U) (B1U) (B2U) (AG) (B3U) (B3G) (B1G) (AU)
(B2G) (AG) (B2U) (B1U) (AG) (B3G) (B2G) (B2U)
(AU) (AG) (B1U) (B1U) (B3G) (B3G) (B1U)
The electronic state of the initial guess is 1-AG.
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 16:54:23 2020, MaxMem= 33554432 cpu: 14.0
(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=11339634.
IVT= 50706 IEndB= 50706 NGot= 33554432 MDV= 30879505
LenX= 30879505 LenY= 30869064
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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0
Petite list used in FoFCou.
Cycle 1 Pass 1 IDiag 1:
E= -294.526372633994
DIIS: error= 4.48D-02 at cycle 1 NSaved= 1.
NSaved= 1 IEnMin= 1 EnMin= -294.526372633994 IErMin= 1 ErrMin= 4.48D-02
ErrMax= 4.48D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-01 BMatP= 6.37D-01
IDIUse=3 WtCom= 5.52D-01 WtEn= 4.48D-01
Coeff-Com: 0.100D+01
Coeff-En: 0.100D+01
Coeff: 0.100D+01
Gap= 0.444 Goal= None Shift= 0.000
Gap= 0.444 Goal= None Shift= 0.000
GapD= 0.444 DampG=2.000 DampE=0.500 DampFc=1.0000 IDamp=-1.
RMSDP=3.73D-03 MaxDP=4.46D-02 OVMax= 6.91D-02
Cycle 2 Pass 1 IDiag 1:
E= -294.612876483142 Delta-E= -0.086503849147 Rises=F Damp=F
DIIS: error= 5.41D-03 at cycle 2 NSaved= 2.
NSaved= 2 IEnMin= 2 EnMin= -294.612876483142 IErMin= 2 ErrMin= 5.41D-03
ErrMax= 5.41D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-02 BMatP= 6.37D-01
IDIUse=3 WtCom= 9.46D-01 WtEn= 5.41D-02
Coeff-Com: -0.218D-01 0.102D+01
Coeff-En: 0.000D+00 0.100D+01
Coeff: -0.206D-01 0.102D+01
Gap= 0.447 Goal= None Shift= 0.000
Gap= 0.447 Goal= None Shift= 0.000
RMSDP=7.24D-04 MaxDP=9.11D-03 DE=-8.65D-02 OVMax= 1.04D-02
Cycle 3 Pass 1 IDiag 1:
E= -294.615467440880 Delta-E= -0.002590957738 Rises=F Damp=F
DIIS: error= 1.47D-03 at cycle 3 NSaved= 3.
NSaved= 3 IEnMin= 3 EnMin= -294.615467440880 IErMin= 3 ErrMin= 1.47D-03
ErrMax= 1.47D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-04 BMatP= 1.23D-02
IDIUse=3 WtCom= 9.85D-01 WtEn= 1.47D-02
Coeff-Com: -0.148D-01 0.114D+00 0.901D+00
Coeff-En: 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.145D-01 0.112D+00 0.902D+00
Gap= 0.450 Goal= None Shift= 0.000
Gap= 0.450 Goal= None Shift= 0.000
RMSDP=1.69D-04 MaxDP=2.77D-03 DE=-2.59D-03 OVMax= 3.71D-03
Cycle 4 Pass 1 IDiag 1:
E= -294.615707191040 Delta-E= -0.000239750160 Rises=F Damp=F
DIIS: error= 6.77D-04 at cycle 4 NSaved= 4.
NSaved= 4 IEnMin= 4 EnMin= -294.615707191040 IErMin= 4 ErrMin= 6.77D-04
ErrMax= 6.77D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-04 BMatP= 8.97D-04
IDIUse=3 WtCom= 9.93D-01 WtEn= 6.77D-03
Coeff-Com: -0.229D-02-0.277D-01 0.176D+00 0.854D+00
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: -0.227D-02-0.275D-01 0.174D+00 0.855D+00
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=5.43D-05 MaxDP=8.35D-04 DE=-2.40D-04 OVMax= 2.03D-03
Cycle 5 Pass 1 IDiag 1:
E= -294.615739433274 Delta-E= -0.000032242234 Rises=F Damp=F
DIIS: error= 1.50D-04 at cycle 5 NSaved= 5.
NSaved= 5 IEnMin= 5 EnMin= -294.615739433274 IErMin= 5 ErrMin= 1.50D-04
ErrMax= 1.50D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-06 BMatP= 1.14D-04
IDIUse=3 WtCom= 9.99D-01 WtEn= 1.50D-03
Coeff-Com: 0.997D-03-0.132D-01-0.765D-01 0.857D-01 0.100D+01
Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01
Coeff: 0.995D-03-0.131D-01-0.764D-01 0.856D-01 0.100D+01
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=2.17D-05 MaxDP=3.37D-04 DE=-3.22D-05 OVMax= 4.92D-04
Cycle 6 Pass 1 IDiag 1:
E= -294.615742799297 Delta-E= -0.000003366023 Rises=F Damp=F
DIIS: error= 3.73D-05 at cycle 6 NSaved= 6.
NSaved= 6 IEnMin= 6 EnMin= -294.615742799297 IErMin= 6 ErrMin= 3.73D-05
ErrMax= 3.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-07 BMatP= 9.41D-06
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.261D-03-0.256D-03-0.177D-01-0.141D-01 0.763D-01 0.955D+00
Coeff: 0.261D-03-0.256D-03-0.177D-01-0.141D-01 0.763D-01 0.955D+00
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=4.44D-06 MaxDP=6.86D-05 DE=-3.37D-06 OVMax= 2.01D-04
Cycle 7 Pass 1 IDiag 1:
E= -294.615743025930 Delta-E= -0.000000226633 Rises=F Damp=F
DIIS: error= 1.55D-05 at cycle 7 NSaved= 7.
NSaved= 7 IEnMin= 7 EnMin= -294.615743025930 IErMin= 7 ErrMin= 1.55D-05
ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.57D-08 BMatP= 4.16D-07
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.173D-03 0.152D-02 0.116D-01 0.479D-02-0.156D+00-0.242D+00
Coeff-Com: 0.138D+01
Coeff: -0.173D-03 0.152D-02 0.116D-01 0.479D-02-0.156D+00-0.242D+00
Coeff: 0.138D+01
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=2.76D-06 MaxDP=4.89D-05 DE=-2.27D-07 OVMax= 1.01D-04
Cycle 8 Pass 1 IDiag 1:
E= -294.615743072650 Delta-E= -0.000000046720 Rises=F Damp=F
DIIS: error= 3.24D-06 at cycle 8 NSaved= 8.
NSaved= 8 IEnMin= 8 EnMin= -294.615743072650 IErMin= 8 ErrMin= 3.24D-06
ErrMax= 3.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-09 BMatP= 7.57D-08
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.357D-04-0.388D-03-0.264D-02 0.619D-03 0.373D-01 0.284D-01
Coeff-Com: -0.375D+00 0.131D+01
Coeff: 0.357D-04-0.388D-03-0.264D-02 0.619D-03 0.373D-01 0.284D-01
Coeff: -0.375D+00 0.131D+01
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=5.16D-07 MaxDP=7.95D-06 DE=-4.67D-08 OVMax= 1.44D-05
Cycle 9 Pass 1 IDiag 1:
E= -294.615743073675 Delta-E= -0.000000001025 Rises=F Damp=F
DIIS: error= 4.41D-07 at cycle 9 NSaved= 9.
NSaved= 9 IEnMin= 9 EnMin= -294.615743073675 IErMin= 9 ErrMin= 4.41D-07
ErrMax= 4.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-11 BMatP= 1.58D-09
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.827D-07 0.917D-05 0.165D-05-0.208D-03-0.603D-03 0.471D-02
Coeff-Com: 0.113D-01-0.207D+00 0.119D+01
Coeff: 0.827D-07 0.917D-05 0.165D-05-0.208D-03-0.603D-03 0.471D-02
Coeff: 0.113D-01-0.207D+00 0.119D+01
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=7.51D-08 MaxDP=8.61D-07 DE=-1.03D-09 OVMax= 1.44D-06
Cycle 10 Pass 1 IDiag 1:
E= -294.615743073705 Delta-E= -0.000000000029 Rises=F Damp=F
DIIS: error= 4.65D-08 at cycle 10 NSaved= 10.
NSaved=10 IEnMin=10 EnMin= -294.615743073705 IErMin=10 ErrMin= 4.65D-08
ErrMax= 4.65D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-13 BMatP= 3.16D-11
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: -0.101D-05 0.933D-05 0.745D-04 0.332D-04-0.960D-03-0.186D-02
Coeff-Com: 0.854D-02 0.764D-02-0.264D+00 0.125D+01
Coeff: -0.101D-05 0.933D-05 0.745D-04 0.332D-04-0.960D-03-0.186D-02
Coeff: 0.854D-02 0.764D-02-0.264D+00 0.125D+01
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=1.52D-08 MaxDP=1.21D-07 DE=-2.92D-11 OVMax= 3.20D-07
Cycle 11 Pass 1 IDiag 1:
E= -294.615743073695 Delta-E= 0.000000000010 Rises=F Damp=F
DIIS: error= 5.15D-09 at cycle 11 NSaved= 11.
NSaved=11 IEnMin=10 EnMin= -294.615743073705 IErMin=11 ErrMin= 5.15D-09
ErrMax= 5.15D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-14 BMatP= 8.60D-13
IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
Coeff-Com: 0.247D-06-0.252D-05-0.189D-04-0.373D-05 0.252D-03 0.373D-03
Coeff-Com: -0.232D-02 0.198D-02 0.414D-01-0.297D+00 0.126D+01
Coeff: 0.247D-06-0.252D-05-0.189D-04-0.373D-05 0.252D-03 0.373D-03
Coeff: -0.232D-02 0.198D-02 0.414D-01-0.297D+00 0.126D+01
Gap= 0.451 Goal= None Shift= 0.000
Gap= 0.451 Goal= None Shift= 0.000
RMSDP=2.27D-09 MaxDP=2.30D-08 DE= 9.55D-12 OVMax= 4.31D-08
SCF Done: E(UHF) = -294.615743074 A.U. after 11 cycles
NFock= 11 Conv=0.23D-08 -V/T= 2.0015
<Sx>= 0.0000 <Sy>= 0.0000 <Sz>= 0.0000 <S**2>= 0.0000 S= 0.0000
<L.S>= 0.000000000000E+00
KE= 2.941834373279D+02 PE=-1.114834701625D+03 EE= 3.131778464127D+02
Annihilation of the first spin contaminant:
S**2 before annihilation 0.0000, after 0.0000
Leave Link 502 at Tue Nov 3 16:59:29 2020, MaxMem= 33554432 cpu: 305.4
(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 1.17D-04
Largest core mixing into a valence orbital is 5.64D-05
Largest valence mixing into a core orbital is 1.17D-04
Largest core mixing into a valence orbital is 5.64D-05
Range of M.O.s used for correlation: 7 94
NBasis= 94 NAE= 21 NBE= 21 NFC= 6 NFV= 0
NROrb= 88 NOA= 15 NOB= 15 NVA= 73 NVB= 73
Leave Link 801 at Tue Nov 3 16:59:35 2020, MaxMem= 33554432 cpu: 5.2
(Enter /share/apps/gaussian/g09d01/nehalem/g09/l804.exe)
Open-shell transformation, MDV= 33554432 ITran=5 ISComp=1.
Semi-Direct transformation.
ModeAB= 4 MOrb= 88 LenV= 33155626
LASXX= 7927671 LTotXX= 7927671 LenRXX= 23262727
LTotAB= 15335056 MaxLAS= 6375248 LenRXY= 0
NonZer= 31190398 LenScr= 47185920 LnRSAI= 12607232
LnScr1= 19464192 LExtra= 0 Total= 102520071
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=1 Pass 1: I= 1 to 88.
(rs|ai) integrals will be sorted in core.
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.
Complete sort for second half transformation.
Second half transformation complete.
ModeAB= 4 MOrb= 88 LenV= 33155626
LASXX= 7927671 LTotXX= 7927671 LenRXX= 7927671
LTotAB= 0 MaxLAS= 6375248 LenRXY= 0
NonZer= 15855342 LenScr= 24248320 LnRSAI= 12607232
LnScr1= 19464192 LExtra= 0 Total= 64247415
MaxDsk= -1 SrtSym= T ITran= 5
DoSDTr: NPSUse= 8
JobTyp=2 Pass 1: I= 1 to 88.
(rs|ai) integrals will be sorted in core.
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.
Complete sort for second half transformation.
Second half transformation complete.
Spin components of T(2) and E(2):
alpha-alpha T2 = 0.4569866935D-01 E2= -0.1247815778D+00
alpha-beta T2 = 0.2273080022D+00 E2= -0.6463598336D+00
beta-beta T2 = 0.4569866935D-01 E2= -0.1247815778D+00
ANorm= 0.1148348963D+01
E2 = -0.8959229893D+00 EUMP2 = -0.29551166606300D+03
(S**2,0)= 0.00000D+00 (S**2,1)= 0.00000D+00
E(PUHF)= -0.29461574307D+03 E(PMP2)= -0.29551166606D+03
Leave Link 804 at Tue Nov 3 17:49:15 2020, MaxMem= 33554432 cpu: 2980.1
(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)= -0.29551520003D+03
MP4(D)= -0.26355576D-01
MP4(S)= -0.97631282D-02
MP4(R+Q)= 0.27330193D-01
Time for triples= 517.98 seconds.
MP4(T)= -0.50324862D-01
E3= -0.35339684D-02 EUMP3= -0.29551520003D+03
E4(DQ)= 0.97461708D-03 UMP4(DQ)= -0.29551422541D+03
E4(SDQ)= -0.87885111D-02 UMP4(SDQ)= -0.29552398854D+03
E4(SDTQ)= -0.59113373D-01 UMP4(SDTQ)= -0.29557431340D+03
VARIATIONAL ENERGIES WITH THE FIRST-ORDER WAVEFUNCTION:
E(VAR1)= -0.29529781884D+03 E(CISD,4)= -0.29526578329D+03
Largest amplitude= 8.25D-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 -294.615743 -295.511666 -295.515200 -295.574313
s+1,s+2 0.00000 0.00000 -294.615743 -295.511666 -295.515200 -295.574313
s+1 to s+3 0.00000 0.00000 -294.615743 -295.511666 -295.515200 -295.574313
s+1 to s+4 0.00000 0.00000 -294.615743 -295.511666 -295.515200 -295.574313
s+1 to s+5 0.00000 0.00000 -294.615743
s+1 to s+6 0.00000 0.00000 -294.615743
Leave Link 916 at Tue Nov 3 18:01:04 2020, MaxMem= 33554432 cpu: 707.9
(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 660906960 words of disk space.
Time for triples= 2488.49 seconds.
Disk space used for TT scratch files : 1312932375 words
E5TTaaa = 0.32030945D-04
Memory failure in Transp: NI= 73 NJ= 17985375 MDV= 33554256.
Error termination via Lnk1e in /share/apps/gaussian/g09d01/nehalem/g09/l915.exe at Tue Nov 3 20:11:07 2020.
Job cpu time: 0 days 3 hours 17 minutes 20.3 seconds.
File lengths (MBytes): RWF= 35841 Int= 0 D2E= 0 Chk= 1 Scr= 1

17
output/MP5/thiophene_MP5.inp Normal file
View File

@ -0,0 +1,17 @@
%nproc=8
#p MP5/cc-pvdz pop=full unit=au
thiophene
0 1
C 0.00000000 2.33342542 -0.09858421
C 0.00000000 -2.33342542 -0.09858421
C 0.00000000 1.34371718 -2.48297725
C 0.00000000 -1.34371718 -2.48297725
S 0.00000000 0.00000000 2.17250692
H 0.00000000 4.29028016 0.44577296
H 0.00000000 -4.29028016 0.44577296
H 0.00000000 2.48760051 -4.16768392
H 0.00000000 -2.48760051 -4.16768392

7605
output/MP5/thiophene_MP5.out Normal file
View File

File diff suppressed because it is too large Load Diff

16
output/MP5/triazine_MP5.inp Normal file
View File

@ -0,0 +1,16 @@
%nproc=8
#p MP5/cc-pvdz pop=full unit=au
triazine
0 1
C 0.00000000 -2.11414732 -1.22060353
C 0.00000000 0.00000000 2.44120705
C 0.00000000 2.11414732 -1.22060353
N 0.00000000 -2.24624733 1.29687150
N 0.00000000 2.24624733 1.29687150
N 0.00000000 0.00000000 -2.59374300
H 0.00000000 3.88296710 -2.24183210
H 0.00000000 -3.88296710 -2.24183210
H 0.00000000 0.00000000 4.48366420

546
output/MP5/triazine_MP5.out Normal file
View File

@ -0,0 +1,546 @@
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