CCL:G: Using downloaded basis set

Dr. Rafael Rodríguez Pappalardo

Dept. Química Física,

Univ. de Sevilla

De: owner-chemistry+rafapa==catedrax.us.es[A]ccl.net <owner-chemistry+rafapa==catedrax.us.es[A]ccl.net> en nombre de Nikiwe Mhlanga mhlanga.nikiwe.:.gmail.com <owner-chemistry[A]ccl.net>
Enviado: lunes, 22 de julio de 2019 13:01
Para: Pappalardo, Rafael R. <rafapa[A]catedrax.us.es>
Asunto: CCL:G: Using downloaded basis set

Dear CCL subscribers,

We are using Gaussian to calculate vibrational frequencies of a 4-mercaptobenzoic acid molecule adsorbed on an Ag cluster. For the Ag atoms, we are attempting to use (aug-cc-pvdz-pp) basis set downloaded from https://www.basissetexchange.org/ . We followed the CCL link (http://www.ccl.net/cgi-bin/ccl/message-new?2012+07+28+005) on how to incorporate basis set that is not integrated on Gaussian into the input file yet we are still getting errors and we think the issue is the syntax. We have used PBEPBE/Gen, PBEPBE/GenECP, PBEPBE/Gen/GenECP, pbepbe/Gen Pseudo=Read, yet we still have the same error.

The error:

Rotational constants (GHZ): 0.0116418 0.0088528 0.0088244

General basis read from cards: (5D, 7F)
QPErr --- A syntax error was detected in the input line.
Ag-ECP 4 28
'
Last state= "Top"
TCursr= 2832 LCursr= 0
Error reading general basis specification.
Error termination via Lnk1e in /apps/chpc/chem/gaussian16/B01/g16/l301.exe at Mon Jul 22 12:48:08 2019.
Job cpu time: 0 days 0 hours 0 minutes 0.8 seconds.
Elapsed time: 0 days 0 hours 0 minutes 1.3 seconds.
File lengths (MBytes): RWF= 126 Int= 0 D2E= 0 Chk= 1 Scr= 1

Our input file

%chk=Ag36_MBA1.chk

%mem = 5GB
%lindaworkers=cnode0930.cm.cluster,cnode0706.cm.cluster
# opt=(calcfc,tight) freq=raman pbepbe/Gen Pseudo=Read pop=(nbo,savenbo,full)
geom=connectivity int=ultrafine

Chemisorption of 4-MBA via the COO-end on Ag36

0 2
Ag 0.02080000 0.02080000 0.02080000
Ag -4.04650000 -2.04290000 -6.04120000
Ag -2.04290000 -4.04650000 -6.04120000
Ag -0.03920000 -2.04290000 -6.04120000
Ag -2.04290000 -0.03920000 -6.04120000
Ag -4.04650000 -6.04120000 -2.04290000
Ag -2.04290000 -6.04120000 -4.04650000
Ag -0.03920000 -6.04120000 -2.04290000
Ag -6.04120000 -4.04650000 -2.04290000
Ag -6.04120000 -2.04290000 -4.04650000
Ag -4.10650000 -4.10650000 -4.10650000
Ag -4.05460000 -2.04290000 -2.04290000
Ag -2.04290000 -4.05460000 -2.04290000
Ag -2.04290000 -2.04290000 -4.05460000
Ag 0.02080000 -4.10650000 -4.10650000
Ag -0.03110000 -2.04290000 -2.04290000
Ag 1.95550000 -4.04650000 -2.04290000
Ag 1.95550000 -2.04290000 -4.04650000
Ag -6.04120000 -0.03920000 -2.04290000
Ag -4.10650000 0.02080000 -4.10650000
Ag -4.04650000 1.95550000 -2.04290000
Ag -2.04290000 -0.03110000 -2.04290000
Ag -2.04290000 1.95550000 -4.04650000
Ag 0.02080000 0.02080000 -4.10650000
Ag -0.03920000 1.95550000 -2.04290000
Ag 1.95550000 -0.03920000 -2.04290000
Ag -2.04290000 -6.04120000 -0.03920000
Ag -6.04120000 -2.04290000 -0.03920000
Ag -4.10650000 -4.10650000 0.02080000
Ag -4.04650000 -2.04290000 1.95550000
Ag -2.04290000 -4.04650000 1.95550000
Ag -2.04290000 -2.04290000 -0.03110000
Ag 0.02080000 -4.10650000 0.02080000
Ag -0.03920000 -2.04290000 1.95550000
Ag 1.95550000 -2.04290000 -0.03920000
Ag -4.10650000 0.02080000 0.02080000
Ag -2.04290000 -0.03920000 1.95550000
Ag -2.04290000 1.95550000 -0.03920000
H 3.45570000 -6.32640000 -6.41100000
C 1.63830000 -6.35540000 -7.86760000
C 0.72800000 -5.53590000 -6.93410000
C 1.12390000 -6.84060000 -9.23440000
H 0.06810000 -6.57660000 -9.57280000
C 2.03760000 -7.68340000 -10.14370000
H 1.65660000 -8.04450000 -11.15650000
C 3.46420000 -8.04250000 -9.68580000
S 4.53570000 -9.03450000 -10.75550000
C 3.98460000 -7.54160000 -8.32590000
H 5.04340000 -7.79810000 -7.99050000
C 3.07180000 -6.69720000 -7.41840000
H 3.96650000 -9.12270000 -12.04230000
O 1.28930000 -5.08040000 -5.60930000
O -0.69730000 -5.21340000 -7.34220000

1 16 1.0 22 1.0 25 1.0 26 1.0 32 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 53 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 1.0 13 1.0 14 1.0
12 13 1.0 14 1.0 19 1.0 20 1.0 22 1.0 28 1.0 29 1.0 32 1.0 36 1.0
13 14 1.0 15 1.0 16 1.0 27 1.0 29 1.0 32 1.0 33 1.0
14 15 1.0 16 1.0 20 1.0 22 1.0 24 1.0
15 16 1.0 17 1.0 18 1.0 52 1.0
16 17 1.0 18 1.0 22 1.0 24 1.0 26 1.0 32 1.0 33 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 22 1.0 23 1.0
21 22 1.0 23 1.0 36 1.0 38 1.0
22 23 1.0 24 1.0 25 1.0 32 1.0 36 1.0 37 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 32 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 33 1.0 34 1.0 36 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 50 1.0
40 42 1.0 50 2.0 41 1.0
41 52 1.5 53 1.5
42 44 2.0 43 1.0
43
44 46 1.0 45 1.0
45
46 48 2.0 47 1.0
47 51 1.0
48 50 1.0 49 1.0
49
50
51
52
53

H C S O 0
aug-cc-pvdz
****
Ag 0
S 8 1.00
180.0750000 0.0008490
21.8987000 -0.0654500
13.8670000 0.2977650
6.1426300 -0.7531210
1.4381400 0.8811750
0.6483820 0.4351760
0.1288820 0.0147380
0.0457380 -0.0013990
S 8 1.00
180.0750000 -0.0002030
21.8987000 0.0157230
13.8670000 -0.0792290
6.1426300 0.2226340
1.4381400 -0.3491960
0.6483820 -0.2559780
0.1288820 0.5486660
0.0457380 0.6181030
S 8 1.00
180.0750000 -0.0008620
21.8987000 0.0525460
13.8670000 -0.2081000
6.1426300 0.5249720
1.4381400 -1.2701730
0.6483820 0.5393730
0.1288820 1.6533910
0.0457380 -1.5839750
S 1 1.00
0.0457380 1.0000000
S 1 1.00
0.0162000 1.0000000
P 7 1.00
11.8751000 0.1162480
8.0024500 -0.3072860
2.0176600 0.5157360
0.9542300 0.5031040
0.4231180 0.1420950
0.1358850 0.0051530
0.0454010 0.0001040
P 7 1.00
11.8751000 -0.0282840
8.0024500 0.0783470
2.0176600 -0.1567410
0.9542300 -0.1886250
0.4231180 0.0635650
0.1358850 0.5817780
0.0454010 0.4999110
P 7 1.00
11.8751000 -0.0528570
8.0024500 0.1470390
2.0176600 -0.3129730
0.9542300 -0.3708280
0.4231180 0.4236290
0.1358850 0.7536550
0.0454010 0.0708700
P 1 1.00
0.0454010 1.0000000
P 1 1.00
0.0152000 1.0000000
D 6 1.00
26.4320000 0.0034790
11.0345000 -0.0138480
2.7378700 0.2545990
1.1957500 0.4498490
0.4820420 0.3757380
0.1729080 0.1458790
D 6 1.00
26.4320000 -0.0047330
11.0345000 0.0190700
2.7378700 -0.4332980
1.1957500 -0.4445680
0.4820420 0.4914420
0.1729080 0.5728660
D 1 1.00
0.1729080 1.0000000
D 1 1.00
0.0620000 1.0000000
F 1 1.00
1.3299000 1.0000000
F 1 1.00
0.4449000 1.0000000
****
Ag 0
Ag-ECP 4 28
g potential
1
2 1.0000000 0.0000000
s-g potential
2
2 12.5677140 255.0547710
2 6.9976620 36.9833930
p-g potential
4
2 11.3164960 60.7157050
2 10.9580630 121.4438890
2 7.1114000 10.1718660
2 6.7733190 20.4865640
d-g potential
4
2 8.9284370 29.5049380
2 11.1025670 44.0187360
2 5.5432120 5.3683330
2 3.9288350 7.4083750
f-g potential
2
2 11.0129130 -12.6234030
2 11.0198980 -16.7643270

Your help will be appreciated.

Kind regards

Nikiwe Mhlanga

Scientist

Mintek

Randburg

South Africa