We are using Gaussian16 to optimize and calculate frequency for a large metal system (4mercaptobenzoic acid chemisorbed on a silver cluster) using ONIOM (QM/MM). we are treating the high layer, mercaptobenzoic acid with QM and low layer (Ag) with MM level of theory.
our input file
%chk=Ag38_MBA1.chk
%mem =
5GB
%lindaworkers=cnode0657.cm.cluster,cnode0906.cm.cluster
#p
opt=(calcfc,tight) freq=raman oniom(pbepbe/lanl2dz:uff) geom=connectivity
int=ultrafine scf=(maxcycle=550,yqc,novaracc,vshift,fermi)
Chemisorption
of 4-MBA via the S-end on Ag38
0 2 0 1 0 1
Ag-
0 -0.087538 3.780638
-2.135173 L
Ag-
0 0.615213 -4.386287 -0.456889 L
Ag-
0 2.829965
-3.263123 1.265124 L H-H_ 49
Ag-
0 3.976204
-1.855176 -1.155020 L
Ag-
0 1.665691 -2.899508 -2.881852
L
Ag- 0
-0.598942 -1.649918 4.200849 L
Ag-
0 2.333531 -2.041848
3.419830 L
Ag-
0 2.789235 0.944243 3.494113
L
Ag- 0
-2.511342 -2.594676 2.814294 L
Ag-
0 -1.806843 -4.057143
0.230665 L
Ag- 0
0.168591 -3.740375 2.355867 L
Ag-
0 -2.215108
-1.722228 0.605513 L
Ag-
0 0.819420 -0.269238
2.851871 L
Ag- 0
1.680469 -2.235243 -0.577234 L
Ag-
0 4.283287
-0.732592 1.589185 L H-H_ 49
Ag-
0 2.291430
1.736077 -0.334834 L
Ag-
0 3.746658 2.194141
1.517127 L H-H_ 49
Ag-
0 4.316879 0.645926
-1.013672 L
Ag- 0
-3.610548 -2.155021 -1.294531 L
Ag-
0 -1.191423 -3.274241
-2.498385 L
Ag- 0
-2.731567 -0.932626 -3.350923 L
Ag-
0 -0.775108 0.272067
-2.677735 L
Ag-
0 0.181427 -1.311149 -4.203277 L
Ag-
0 2.763581
-0.242360 -3.306407 L
Ag-
0 0.675001 1.666398 -3.983753
L
Ag- 0
2.569425 2.593788 -2.565890 L
Ag-
0 -0.079166
1.336138 4.402200 L
Ag-
0 -4.249702 -0.625375 1.241064
L
Ag- 0
-2.677469 0.262864 3.531853 L
Ag-
0 -3.842229
1.876387 1.383742 L
Ag-
0 -1.565519 2.916640
3.080574 L
Ag- 0
-1.573313 2.331846 0.753050 L
Ag-
0 1.286577
3.308372 2.708779 L
Ag-
0 -0.527428 4.483001
0.690975 L
Ag- 0
1.880836 4.076154 -0.015485 L
Ag-
0 -4.041769
0.734748 -1.324399 L
Ag-
0 -2.765623 3.335672 -1.063434
L
Ag- 0
-2.232937 2.088889 -3.215876 L
H-H_
0 7.812188 1.301680
1.865590 H
C-C_3 0
7.687802 -0.686619 1.189470 H
C-C_3
0 8.203195
-1.730281 0.179398 H
H-H_
0 7.810295 -2.725868 0.189499
H
C-C_3 0
9.156898 -1.387924 -0.720561 H
H-H_
0 9.517601 -2.112828
-1.419892 H
C-C_3 0
9.722192 0.044788 -0.735157 H
C-C_3
0 9.256796 0.966344
0.143252 H
H-H_
0 9.641297 1.964615 0.125299
H
C-C_3 0
8.176324 0.575991 1.168464 H
S-S_R
0 6.456392
-1.144102 2.389675 H
C-C_R
0 10.816269 0.431492 -1.746270
H
O-O_R 0 11.276898
1.648657 -1.771447 H
O-O_R
0 11.326450 -0.546998 -2.655285
H
H-H_ 0 10.801854
-0.544241 -3.457655 H
1 25 1.0 26 1.0 34 1.0 35 1.0
37 1.0 38 1.0
2 3 1.0 5 1.0 10 1.0 11 1.0 14 1.0 20 1.0
3 4
1.0 7 1.0 11 1.0 14 1.0 15 1.0
4 5 1.0 14 1.0 15 1.0 18 1.0 24
1.0
5 14 1.0 20 1.0 23 1.0 24 1.0
6 7 1.0 9 1.0 11 1.0 13 1.0
27 1.0 29 1.0
7 8 1.0 11 1.0 13 1.0 15 1.0
8 13 1.0 15 1.0 17
1.0 27 1.0 33 1.0
9 10 1.0 11 1.0 12 1.0 28 1.0 29 1.0
10 11
1.0 12 1.0 19 1.0 20 1.0
11
12 19 1.0 28 1.0
13 27
1.0
14
15 17 1.0 18 1.0 49 1.0
16 17 1.0 18 1.0 26
1.0 35 1.0
17 18 1.0 33 1.0 35 1.0
18 24 1.0 26
1.0
19 20 1.0 21 1.0 28 1.0 36 1.0
20 21 1.0 23
1.0
21 22 1.0 23 1.0 36 1.0 38 1.0
22 23 1.0 25 1.0 38
1.0
23 24 1.0 25 1.0
24 25 1.0 26 1.0
25 26 1.0 38
1.0
26 35 1.0
27 29 1.0 31 1.0 33 1.0
28 29 1.0 30
1.0 36 1.0
29 30 1.0 31 1.0
30 31 1.0 32 1.0 36 1.0 37
1.0
31 32 1.0 33 1.0 34 1.0
32 34 1.0 37 1.0
33 34
1.0 35 1.0
34 35 1.0 37 1.0
35
36 37 1.0 38
1.0
37 38 1.0
38
39 48 1.0
40 41 1.0 48 2.0
49 1.0
41 43 2.0 42 1.0
42
43 45 1.0 44
1.0
44
45 46 2.0 50 1.0
46 48 1.0 47
1.0
47
48
49
50 51 1.5 52
1.0
51
52 53 1.0
53
The error:
The polynomial fit
failed. Using point 1.
A contracting
polynomial of degree 16 produced 0.0000
Search did not lower the
energy significantly.
No lower point found -- run
aborted.
Error termination via Lnk1e in
/apps/chpc/chem/gaussian16/B01/g16/linda-exe/l508.exel at Wed Aug 21 10:42:26
2019.
Job cpu time: 0 days 1 hours 0
minutes 59.3 seconds.
Elapsed time: 0 days 1
hours 21 minutes 10.0 seconds.
File lengths (MBytes): RWF=
63 Int= 0 D2E= 0 Chk=
5 Scr= 1
failed to open execfile
Your help will be appreciated.
Kind regards
Nikiwe Mhlanga
Scientist
Mintek
Randburg
South Africa