From owner-chemistry@ccl.net Mon Jul 22 16:53:00 2019 From: "David Shobe shobedavid(!)gmail.com" To: CCL Subject: CCL:G: Using downloaded basis set Message-Id: <-53805-190722160818-15833-oOPrPdHOwcfrMVioBwlxvg!=!server.ccl.net> X-Original-From: David Shobe Content-Type: multipart/alternative; boundary="000000000000afa2a0058e4aa277" Date: Mon, 22 Jul 2019 15:08:00 -0500 MIME-Version: 1.0 Sent to CCL by: David Shobe [shobedavid(-)gmail.com] --000000000000afa2a0058e4aa277 Content-Type: text/plain; charset="UTF-8" Is there a blank line between the basis specification and the ECP specification? --David Shobe On Mon, Jul 22, 2019, 1:49 PM Nikiwe Mhlanga mhlanga.nikiwe.:.gmail.com < owner-chemistry * ccl.net> wrote: > 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 > > 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