From owner-chemistry@ccl.net Mon Jul 22 13:21:00 2019 From: "Nikiwe Mhlanga mhlanga.nikiwe.:.gmail.com" To: CCL Subject: CCL:G: Using downloaded basis set Message-Id: <-53803-190722070223-7352-lAYADWMKX57yRq13EUle9A%server.ccl.net> X-Original-From: Nikiwe Mhlanga Content-Type: multipart/alternative; boundary="00000000000050d024058e430220" Date: Mon, 22 Jul 2019 13:01:50 +0200 MIME-Version: 1.0 Sent to CCL by: Nikiwe Mhlanga [mhlanga.nikiwe[*]gmail.com] --00000000000050d024058e430220 Content-Type: text/plain; charset="UTF-8" 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 --00000000000050d024058e430220 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: base64 PGRpdiBkaXI9Imx0ciI+PGRpdiBzdHlsZT0iZm9udC1zaXplOjEzcHgiPkRlYXLCoDxzcGFuIGNs YXNzPSJnbWFpbC1pbCI+Q0NMPC9zcGFuPsKgc3Vic2NyaWJlcnMsPGJyPjxicj48L2Rpdj48ZGl2 IHN0eWxlPSJmb250LXNpemU6MTNweCI+PHAgY2xhc3M9Ik1zb05vcm1hbCIgc3R5bGU9Im1hcmdp bjowY20gMGNtIDBwdDtmb250LWZhbWlseTpDYWxpYnJpLHNhbnMtc2VyaWY7Zm9udC1zaXplOjEx cHQiPldlIGFyZSB1c2luZyBHYXVzc2lhbiB0byBjYWxjdWxhdGUgdmlicmF0aW9uYWwgZnJlcXVl bmNpZXMgb2YgYSA0LW1lcmNhcHRvYmVuem9pYyBhY2lkIG1vbGVjdWxlIGFkc29yYmVkIG9uIGFu IEFnIGNsdXN0ZXIuwqAgRm9yIHRoZSBBZyBhdG9tcywgd2UgYXJlIGF0dGVtcHRpbmcgdG8gdXNl wqAgwqA8c3BhbiBzdHlsZT0iZm9udC1zaXplOjE0LjY2NjdweCI+KGF1Zy1jYy1wdmR6LXBwKTwv c3Bhbj7CoMKgYmFzaXMgc2V0IGRvd25sb2FkZWQgZnJvbcKgPGEgaHJlZj0iaHR0cHM6Ly93d3cu YmFzaXNzZXRleGNoYW5nZS5vcmcvIj5odHRwczovL3d3dy5iYXNpc3NldGV4Y2hhbmdlLm9yZy88 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