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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Q2FsaWJyaSxzYW5zLXNlcmlmO2ZvbnQtc2l6ZToxMXB0Ij48YnI+PC9wPjwvZGl2PjwvZGl2Pg0K --00000000000050d024058e430220-- From owner-chemistry@ccl.net Mon Jul 22 15:17:00 2019 From: "RAFAEL RODRIGUEZ PAPPALARDO rafapa(0)us.es" To: CCL Subject: CCL:G: Using downloaded basis set Message-Id: <-53804-190722145904-32500-WhtD1r/gnQQWGWwiuK4jKA/./server.ccl.net> X-Original-From: RAFAEL RODRIGUEZ PAPPALARDO Content-Language: es-ES Content-Type: multipart/alternative; boundary="_000_VI1PR01MB4079BB9F1B00D83110F2360EC1C40VI1PR01MB4079eurp_" Date: Mon, 22 Jul 2019 18:58:54 +0000 MIME-Version: 1.0 Sent to CCL by: RAFAEL RODRIGUEZ PAPPALARDO [rafapa]^[us.es] --_000_VI1PR01MB4079BB9F1B00D83110F2360EC1C40VI1PR01MB4079eurp_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable I believe there is a missing blank line before Ag 0 Ag-ECP 4 28 Dr. Rafael Rodr=EDguez Pappalardo Dept. Qu=EDmica F=EDsica, Univ. de Sevilla ________________________________ De: owner-chemistry+rafapa=3D=3Dcatedrax.us.es[A]ccl.net en nombre de Nikiwe Mhlanga mhlanga.nikiwe= .:.gmail.com Enviado: lunes, 22 de julio de 2019 13:01 Para: Pappalardo, Rafael R. Asunto: CCL:G: Using downloaded basis set Dear CCL subscribers, We are using Gaussian to calculate vibrational frequencies of a 4-mercaptob= enzoic acid molecule adsorbed on an Ag cluster. For the Ag atoms, we are a= ttempting to use (aug-cc-pvdz-pp) basis set downloaded from https://www.= basissetexchange.org/ . We followed the CCL link (http://www.ccl.net/cgi-b= in/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 err= ors and we think the issue is the syntax. We have used PBEPBE/Gen, PBEPBE/= GenECP, PBEPBE/Gen/GenECP, pbepbe/Gen Pseudo=3DRead, 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=3D "Top" TCursr=3D 2832 LCursr=3D 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=3D 126 Int=3D 0 D2E=3D 0 Chk=3D = 1 Scr=3D 1 Our input file %chk=3DAg36_MBA1.chk %mem =3D 5GB %lindaworkers=3Dcnode0930.cm.cluster,cnode0706.cm.cluster # opt=3D(calcfc,tight) freq=3Draman pbepbe/Gen Pseudo=3DRead pop=3D(nbo,sav= enbo,full) geom=3Dconnectivity int=3Dultrafine 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 --_000_VI1PR01MB4079BB9F1B00D83110F2360EC1C40VI1PR01MB4079eurp_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable
I believe there is a missing blank line before
Ag     0
Ag-ECP     4     28

Dr. Rafael Rodr=EDguez Pappalardo
Dept. Qu=EDmica F=EDsica,
Univ. de Sevilla

De: owner-chemistry+r= afapa=3D=3Dcatedrax.us.es[A]ccl.net <owner-chemistry+rafapa=3D=3Dcated= rax.us.es[A]ccl.net> en nombre de Nikiwe Mhlanga mhlanga.nikiwe.:.gmail.co= m <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-mercaptob= enzoic 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, = pbep= be/Gen Pseudo=3DRead, yet we stil= l have the same error.

The error:

Rotational constants (GHZ):     &n= bsp;     0.0116418           0.0088528 &= nbsp;         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=3D "Top"
 TCursr=3D      2832 LCursr=3D       &nb= sp; 0
 Error reading general basis specification.
 Error termination via Lnk1e in /apps/chpc/chem/gaussian16/B01/g16/l30= 1.exe at Mon Jul 22 12:48:08 2019.
 Job cpu time:       0 days  0 hours  0 minut= es  0.8 seconds.
 Elapsed time:       0 days  0 hours  0 minut= es  1.3 seconds.
 File lengths (MBytes):  RWF=3D    126 Int=3D   &n= bsp;  0 D2E=3D      0 Chk=3D      1 Scr= =3D      1


Our input file


 %chk=3DAg36_MBA1.chk

%mem =3D 5GB
%lindaworkers=3Dcnode0930.cm.cluster,cnode0706.cm.cluster
# opt=3D(calcfc,tight) freq=3Draman pbepbe/Gen Pseudo=3DRead pop=3D(nbo,sav= enbo,full)
geom=3Dconnectivity int=3Dultrafine

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                  3.455= 70000   -6.32640000   -6.41100000
 C                  1.638= 30000   -6.35540000   -7.86760000
 C                  0.728= 00000   -5.53590000   -6.93410000
 C                  1.123= 90000   -6.84060000   -9.23440000
 H                  0.068= 10000   -6.57660000   -9.57280000
 C                  2.037= 60000   -7.68340000  -10.14370000
 H                  1.656= 60000   -8.04450000  -11.15650000
 C                  3.464= 20000   -8.04250000   -9.68580000
 S                  4.535= 70000   -9.03450000  -10.75550000
 C                  3.984= 60000   -7.54160000   -8.32590000
 H                  5.043= 40000   -7.79810000   -7.99050000
 C                  3.071= 80000   -6.69720000   -7.41840000
 H                  3.966= 50000   -9.12270000  -12.04230000
 O                  1.289= 30000   -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             &n= bsp;0.2977650
      6.1426300             -0= .7531210
      1.4381400             &n= bsp;0.8811750
      0.6483820             &n= bsp;0.4351760
      0.1288820             &n= bsp;0.0147380
      0.0457380             -0= .0013990
S   8   1.00
    180.0750000             -0.0002= 030
     21.8987000             &n= bsp;0.0157230
     13.8670000             -0= .0792290
      6.1426300             &n= bsp;0.2226340
      1.4381400             -0= .3491960
      0.6483820             -0= .2559780
      0.1288820             &n= bsp;0.5486660
      0.0457380             &n= bsp;0.6181030
S   8   1.00
    180.0750000             -0.0008= 620
     21.8987000             &n= bsp;0.0525460
     13.8670000             -0= .2081000
      6.1426300             &n= bsp;0.5249720
      1.4381400             -1= .2701730
      0.6483820             &n= bsp;0.5393730
      0.1288820             &n= bsp;1.6533910
      0.0457380             -1= .5839750
S   1   1.00
      0.0457380             &n= bsp;1.0000000
S   1   1.00
      0.0162000             &n= bsp;1.0000000
P   7   1.00
     11.8751000             &n= bsp;0.1162480
      8.0024500             -0= .3072860
      2.0176600             &n= bsp;0.5157360
      0.9542300             &n= bsp;0.5031040
      0.4231180             &n= bsp;0.1420950
      0.1358850             &n= bsp;0.0051530
      0.0454010             &n= bsp;0.0001040
P   7   1.00
     11.8751000             -0= .0282840
      8.0024500             &n= bsp;0.0783470
      2.0176600             -0= .1567410
      0.9542300             -0= .1886250
      0.4231180             &n= bsp;0.0635650
      0.1358850             &n= bsp;0.5817780
      0.0454010             &n= bsp;0.4999110
P   7   1.00
     11.8751000             -0= .0528570
      8.0024500             &n= bsp;0.1470390
      2.0176600             -0= .3129730
      0.9542300             -0= .3708280
      0.4231180             &n= bsp;0.4236290
      0.1358850             &n= bsp;0.7536550
      0.0454010             &n= bsp;0.0708700
P   1   1.00
      0.0454010             &n= bsp;1.0000000
P   1   1.00
      0.0152000             &n= bsp;1.0000000
D   6   1.00
     26.4320000             &n= bsp;0.0034790
     11.0345000             -0= .0138480
      2.7378700             &n= bsp;0.2545990
      1.1957500             &n= bsp;0.4498490
      0.4820420             &n= bsp;0.3757380
      0.1729080             &n= bsp;0.1458790
D   6   1.00
     26.4320000             -0= .0047330
     11.0345000             &n= bsp;0.0190700
      2.7378700             -0= .4332980
      1.1957500             -0= .4445680
      0.4820420             &n= bsp;0.4914420
      0.1729080             &n= bsp;0.5728660
D   1   1.00
      0.1729080             &n= bsp;1.0000000
D   1   1.00
      0.0620000             &n= bsp;1.0000000
F   1   1.00
      1.3299000             &n= bsp;1.0000000
F   1   1.00
      0.4449000             &n= bsp;1.0000000
****
Ag     0
Ag-ECP     4     28
g potential
  1
2      1.0000000             &= nbsp;0.0000000
s-g potential
  2
2     12.5677140            255.054= 7710
2      6.9976620             3= 6.9833930
p-g potential
  4
2     11.3164960             60.715= 7050
2     10.9580630            121.443= 8890
2      7.1114000             1= 0.1718660
2      6.7733190             2= 0.4865640
d-g potential
  4
2      8.9284370             2= 9.5049380
2     11.1025670             44.018= 7360
2      5.5432120             &= nbsp;5.3683330
2      3.9288350             &= nbsp;7.4083750
f-g potential
  2
2     11.0129130            -12.623= 4030
2     11.0198980            -16.764= 3270


Your help will be appreciated.


Kind regards

Nikiwe Mhlanga

Scientist

Mintek

Randburg

South Africa





--_000_VI1PR01MB4079BB9F1B00D83110F2360EC1C40VI1PR01MB4079eurp_-- 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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--000000000000afa2a0058e4aa277-- From owner-chemistry@ccl.net Mon Jul 22 17:28:00 2019 From: "Krishna Govender kk.govender*gmail.com" To: CCL Subject: CCL:G: Using downloaded basis set Message-Id: <-53806-190722162305-20705-ht0dyurEnJR2VyPJHQunJw ~ server.ccl.net> X-Original-From: Krishna Govender Content-Type: multipart/alternative; boundary="00000000000085e8fc058e4ad73c" Date: Mon, 22 Jul 2019 22:22:46 +0200 MIME-Version: 1.0 Sent to CCL by: Krishna Govender [kk.govender+/-gmail.com] --00000000000085e8fc058e4ad73c Content-Type: text/plain; charset="UTF-8" Dear Nikiwe, You currently have the following towards the end of your pseudopotential specification: **** Ag 0 Ag-ECP 4 28 g potential 1 2 1.0000000 0.0000000 s-g potential ........ All you are missing is an additional space so it should be: **** Ag 0 Ag-ECP 4 28 g potential 1 2 1.0000000 0.0000000 s-g potential ........ Also make sure that there is a blank line at the end of the input file as well. Everything else seems to be in order so give this a shot and see what happens. -- Regards, *Dr Krishna K. Govender* BSc (Chemistry), BSc (Hons)(Chemistry), MSc (Chemistry) University of Pretoria PhD (Chemistry) University of Cape Town *Senior Research Scientist* *Research Associate* *Department of Applied Chemistry* Tel: 012 841 2569 Email: kgovender3-*-csir.co.za kk.govender-*-gmail.com On Mon, Jul 22, 2019 at 9:37 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 > > Mintek > > Randburg > > South Africa > > > > > > --00000000000085e8fc058e4ad73c Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear Nikiwe,

You curre= ntly have the following towards the end of your pseudopotential specificati= on:
****
Ag =C2=A0 =C2=A0 0
Ag-ECP =C2=A0 =C2=A0 4 =C2=A0 =C2=A0 28
g potential
=C2=A0 1
2 =C2=A0 =C2=A0 =C2=A01.0000000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.0000000
s-g potential
........

All you= are missing is an additional space so it should be:
****

Ag =C2=A0 =C2=A0 0
Ag-ECP =C2=A0 =C2=A0 4 =C2=A0 =C2=A0 28
= g potential
=C2=A0 1
2 =C2=A0 =C2=A0 =C2=A01.0000000 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.0000000
s-g potential
........=

Also make sure that there is = a blank line at the end of the input file as well.
Everything els= e seems to be in order so give this a shot and see what happens.
=
--=C2=A0

Regards,

Dr Krishna K. Govender

BSc (Chemistry), BSc (Hons)(Chemistry), MSc (= Chemistry)

University of Pretoria=

PhD (= Chemistry)

University of Cape Town

Senior Research Scientist


Research Associate

Depa= rtment of Applied Chemistry


Tel: 012 841 2569

Email:=C2=A0kgovender3-*-csir.co.za

kk.govender-*-gmail.com

=

= On Mon, Jul 22, 2019 at 9:37 PM Nikiwe Mhlanga mhlanga.nikiwe.:.gmail.com <owner-chemistry-*-ccl.net> wrote:
D= ear=C2=A0CCL=C2= =A0subscribers,

We are using Gaussian to calculate vibrational frequencies of a 4-me= rcaptobenzoic acid molecule adsorbed on an Ag cluster.=C2=A0 For the Ag ato= ms, we are attempting to use=C2=A0 =C2=A0(aug-cc-pvdz-pp)=C2=A0=C2=A0basis set downloaded from=C2=A0https://www.basiss= etexchange.org/=C2=A0.=C2=A0 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 int= o the input file yet we are still getting errors and we think the issue is = the syntax. We have used PBEPBE/Gen, = =C2=A0PBEPBE/GenECP,=C2=A0=C2=A0PBEPBE/Gen/GenECP,=C2=A0pbepbe/Gen Pseudo=3DRead,=C2=A0yet we still have the same error.

=

The error:

Rotational const= ants (GHZ): =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0.0116418 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 0.0088528 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0.0088244

=C2=A0General basis read from cards: =C2= =A0(5D, 7F)
=C2=A0QPErr --- A syntax error was detected in the input lin= e.
=C2=A0Ag-ECP 4 28
=C2=A0'
=C2=A0Last state=3D "Top&quo= t;
=C2=A0TCursr=3D =C2=A0 =C2=A0 =C2=A02832 LCursr=3D =C2=A0 =C2=A0 =C2= =A0 =C2=A0 0
=C2=A0Error reading general basis specification.
=C2=A0E= rror termination via Lnk1e in /apps/chpc/chem/gaussian16/B01/g16/l301.exe a= t Mon Jul 22 12:48:08 2019.
=C2=A0Job cpu time: =C2=A0 =C2=A0 =C2=A0 0 d= ays =C2=A00 hours =C2=A00 minutes =C2=A00.8 seconds.
=C2=A0Elapsed time:= =C2=A0 =C2=A0 =C2=A0 0 days =C2=A00 hours =C2=A00 minutes =C2=A01.3 second= s.
=C2=A0File lengths (MBytes): =C2=A0RWF=3D =C2=A0 =C2=A0126 Int=3D =C2= =A0 =C2=A0 =C2=A00 D2E=3D =C2=A0 =C2=A0 =C2=A00 Chk=3D =C2=A0 =C2=A0 =C2=A0= 1 Scr=3D =C2=A0 =C2=A0 =C2=A01


Our input file


=C2=A0%chk=3DAg36_MBA1.chk

%mem =3D 5GB
%linda= workers=3Dcnode0930.cm.cluster,cnode0706.cm.cluster
# opt=3D(calcfc,tigh= t) freq=3Draman pbepbe/Gen Pseudo=3DRead pop=3D(nbo,savenbo,full)
geom= =3Dconnectivity int=3Dultrafine

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

0 2
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 0.02080000 =C2=A0 =C2=A00.02080000 =C2=A0 =C2=A00.0208000= 0
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-4.046= 50000 =C2=A0 -2.04290000 =C2=A0 -6.04120000
=C2=A0Ag =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-2.04290000 =C2=A0 -4.04650000 =C2=A0= -6.04120000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0-0.03920000 =C2=A0 -2.04290000 =C2=A0 -6.04120000
=C2=A0Ag =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-2.04290000 =C2=A0 -0.03920= 000 =C2=A0 -6.04120000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0-4.04650000 =C2=A0 -6.04120000 =C2=A0 -2.04290000
=C2= =A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-2.04290000 = =C2=A0 -6.04120000 =C2=A0 -4.04650000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-0.03920000 =C2=A0 -6.04120000 =C2=A0 -2.042= 90000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-6= .04120000 =C2=A0 -4.04650000 =C2=A0 -2.04290000
=C2=A0Ag =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-6.04120000 =C2=A0 -2.04290000 =C2= =A0 -4.04650000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0-4.10650000 =C2=A0 -4.10650000 =C2=A0 -4.10650000
=C2=A0Ag =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-4.05460000 =C2=A0 -2.0= 4290000 =C2=A0 -2.04290000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0-2.04290000 =C2=A0 -4.05460000 =C2=A0 -2.04290000
= =C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-2.04290000= =C2=A0 -2.04290000 =C2=A0 -4.05460000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0.02080000 =C2=A0 -4.10650000 =C2=A0 -4.106= 50000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-0= .03110000 =C2=A0 -2.04290000 =C2=A0 -2.04290000
=C2=A0Ag =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 1.95550000 =C2=A0 -4.04650000 =C2= =A0 -2.04290000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 1.95550000 =C2=A0 -2.04290000 =C2=A0 -4.04650000
=C2=A0Ag =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-6.04120000 =C2=A0 -0.0= 3920000 =C2=A0 -2.04290000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0-4.10650000 =C2=A0 =C2=A00.02080000 =C2=A0 -4.10650000<= br>=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-4.04650= 000 =C2=A0 =C2=A01.95550000 =C2=A0 -2.04290000
=C2=A0Ag =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-2.04290000 =C2=A0 -0.03110000 =C2= =A0 -2.04290000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0-2.04290000 =C2=A0 =C2=A01.95550000 =C2=A0 -4.04650000
=C2=A0A= g =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0.02080000 =C2=A0= =C2=A00.02080000 =C2=A0 -4.10650000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-0.03920000 =C2=A0 =C2=A01.95550000 =C2=A0 -= 2.04290000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 1.95550000 =C2=A0 -0.03920000 =C2=A0 -2.04290000
=C2=A0Ag =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-2.04290000 =C2=A0 -6.04120000= =C2=A0 -0.03920000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0-6.04120000 =C2=A0 -2.04290000 =C2=A0 -0.03920000
=C2=A0Ag = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-4.10650000 =C2=A0 -= 4.10650000 =C2=A0 =C2=A00.02080000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0-4.04650000 =C2=A0 -2.04290000 =C2=A0 =C2=A01.95= 550000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-= 2.04290000 =C2=A0 -4.04650000 =C2=A0 =C2=A01.95550000
=C2=A0Ag =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-2.04290000 =C2=A0 -2.04290= 000 =C2=A0 -0.03110000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 0.02080000 =C2=A0 -4.10650000 =C2=A0 =C2=A00.02080000
= =C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-0.03920000= =C2=A0 -2.04290000 =C2=A0 =C2=A01.95550000
=C2=A0Ag =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 1.95550000 =C2=A0 -2.04290000 =C2=A0= -0.03920000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0-4.10650000 =C2=A0 =C2=A00.02080000 =C2=A0 =C2=A00.02080000
=C2=A0= Ag =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-2.04290000 =C2= =A0 -0.03920000 =C2=A0 =C2=A01.95550000
=C2=A0Ag =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-2.04290000 =C2=A0 =C2=A01.95550000 =C2= =A0 -0.03920000
=C2=A0H =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A0 =C2=A03.45570000 =C2=A0 -6.32640000 =C2=A0 -6.41100000
=C2=A0C = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.63830000 = =C2=A0 -6.35540000 =C2=A0 -7.86760000
=C2=A0C =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.72800000 =C2=A0 -5.53590000 =C2=A0 = -6.93410000
=C2=A0C =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A01.12390000 =C2=A0 -6.84060000 =C2=A0 -9.23440000
=C2=A0H =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.06810000 =C2= =A0 -6.57660000 =C2=A0 -9.57280000
=C2=A0C =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A02.03760000 =C2=A0 -7.68340000 =C2=A0-10.1= 4370000
=C2=A0H =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A01.65660000 =C2=A0 -8.04450000 =C2=A0-11.15650000
=C2=A0C =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A03.46420000 =C2=A0 -8= .04250000 =C2=A0 -9.68580000
=C2=A0S =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A04.53570000 =C2=A0 -9.03450000 =C2=A0-10.75550000=
=C2=A0C =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A03= .98460000 =C2=A0 -7.54160000 =C2=A0 -8.32590000
=C2=A0H =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A05.04340000 =C2=A0 -7.798100= 00 =C2=A0 -7.99050000
=C2=A0C =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A03.07180000 =C2=A0 -6.69720000 =C2=A0 -7.41840000
=C2= =A0H =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A03.966500= 00 =C2=A0 -9.12270000 =C2=A0-12.04230000
=C2=A0O =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.28930000 =C2=A0 -5.08040000 =C2= =A0 -5.60930000
=C2=A0O =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A0 -0.69730000 =C2=A0 -5.21340000 =C2=A0 -7.34220000

=C2=A01 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
=C2=A02 3 1= .0 5 1.0 10 1.0 11 1.0 14 1.0 20 1.0
=C2=A03 4 1.0 7 1.0 11 1.0 14 1.0 1= 5 1.0 53 1.0
=C2=A04 5 1.0 14 1.0 15 1.0 18 1.0 24 1.0
=C2=A05 14 1.0= 20 1.0 23 1.0 24 1.0
=C2=A06 7 1.0 9 1.0 11 1.0 13 1.0 27 1.0 29 1.0=C2=A07 8 1.0 11 1.0 13 1.0 15 1.0
=C2=A08 13 1.0 15 1.0 17 1.0 27 1.0 = 33 1.0
=C2=A09 10 1.0 11 1.0 12 1.0 28 1.0 29 1.0
=C2=A010 11 1.0 12 = 1.0 19 1.0 20 1.0
=C2=A011 12 1.0 13 1.0 14 1.0
=C2=A012 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
=C2=A013 14 1.0 15 1.= 0 16 1.0 27 1.0 29 1.0 32 1.0 33 1.0
=C2=A014 15 1.0 16 1.0 20 1.0 22 1.= 0 24 1.0
=C2=A015 16 1.0 17 1.0 18 1.0 52 1.0
=C2=A016 17 1.0 18 1.0 = 22 1.0 24 1.0 26 1.0 32 1.0 33 1.0 35 1.0
=C2=A017 18 1.0 33 1.0 35 1.0<= br>=C2=A018 24 1.0 26 1.0
=C2=A019 20 1.0 21 1.0 28 1.0 36 1.0
=C2=A0= 20 21 1.0 22 1.0 23 1.0
=C2=A021 22 1.0 23 1.0 36 1.0 38 1.0
=C2=A022= 23 1.0 24 1.0 25 1.0 32 1.0 36 1.0 37 1.0 38 1.0
=C2=A023 24 1.0 25 1.0=
=C2=A024 25 1.0 26 1.0
=C2=A025 26 1.0 38 1.0
=C2=A026 35 1.0
= =C2=A027 29 1.0 31 1.0 33 1.0
=C2=A028 29 1.0 30 1.0 36 1.0
=C2=A029 = 30 1.0 31 1.0 32 1.0
=C2=A030 31 1.0 32 1.0 36 1.0 37 1.0
=C2=A031 32= 1.0 33 1.0 34 1.0
=C2=A032 33 1.0 34 1.0 36 1.0 37 1.0
=C2=A033 34 1= .0 35 1.0
=C2=A034 35 1.0 37 1.0
=C2=A035
=C2=A036 37 1.0 38 1.0=C2=A037 38 1.0
=C2=A038
=C2=A039 50 1.0
=C2=A040 42 1.0 50 2.0 = 41 1.0
=C2=A041 52 1.5 53 1.5
=C2=A042 44 2.0 43 1.0
=C2=A043
= =C2=A044 46 1.0 45 1.0
=C2=A045
=C2=A046 48 2.0 47 1.0
=C2=A047 51= 1.0
=C2=A048 50 1.0 49 1.0
=C2=A049
=C2=A050
=C2=A051
=C2= =A052
=C2=A053

H C S O 0
aug-cc-pvdz
****
Ag =C2=A0 =C2= =A0 0
S =C2=A0 8 =C2=A0 1.00
=C2=A0 =C2=A0 180.0750000 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.0008490
=C2=A0 =C2=A0 =C2=A021.89870= 00 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.0654500
=C2=A0 =C2=A0 = =C2=A013.8670000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.2977650<= br>=C2=A0 =C2=A0 =C2=A0 6.1426300 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= -0.7531210
=C2=A0 =C2=A0 =C2=A0 1.4381400 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A00.8811750
=C2=A0 =C2=A0 =C2=A0 0.6483820 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.4351760
=C2=A0 =C2=A0 =C2=A0 0.1= 288820 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.0147380
=C2=A0 = =C2=A0 =C2=A0 0.0457380 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.001399= 0
S =C2=A0 8 =C2=A0 1.00
=C2=A0 =C2=A0 180.0750000 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 -0.0002030
=C2=A0 =C2=A0 =C2=A021.8987000 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.0157230
=C2=A0 =C2=A0 =C2= =A013.8670000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.0792290
=C2= =A0 =C2=A0 =C2=A0 6.1426300 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A00.2226340
=C2=A0 =C2=A0 =C2=A0 1.4381400 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 -0.3491960
=C2=A0 =C2=A0 =C2=A0 0.6483820 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.2559780
=C2=A0 =C2=A0 =C2=A0 0.1288820 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.5486660
=C2=A0 =C2=A0 = =C2=A0 0.0457380 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.6181030<= br>S =C2=A0 8 =C2=A0 1.00
=C2=A0 =C2=A0 180.0750000 =C2=A0 =C2=A0 =C2=A0= =C2=A0 =C2=A0 =C2=A0 -0.0008620
=C2=A0 =C2=A0 =C2=A021.8987000 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.0525460
=C2=A0 =C2=A0 =C2=A01= 3.8670000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.2081000
=C2=A0 = =C2=A0 =C2=A0 6.1426300 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.5= 249720
=C2=A0 =C2=A0 =C2=A0 1.4381400 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A0 -1.2701730
=C2=A0 =C2=A0 =C2=A0 0.6483820 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A00.5393730
=C2=A0 =C2=A0 =C2=A0 0.1288820 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.6533910
=C2=A0 =C2=A0 =C2= =A0 0.0457380 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -1.5839750
S =C2= =A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 0.0457380 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000
S =C2=A0 1 =C2=A0 1.00
=C2=A0 = =C2=A0 =C2=A0 0.0162000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.0= 000000
P =C2=A0 7 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A011.8751000 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.1162480
=C2=A0 =C2=A0 =C2=A0 = 8.0024500 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.3072860
=C2=A0 = =C2=A0 =C2=A0 2.0176600 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.5= 157360
=C2=A0 =C2=A0 =C2=A0 0.9542300 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A0 =C2=A00.5031040
=C2=A0 =C2=A0 =C2=A0 0.4231180 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.1420950
=C2=A0 =C2=A0 =C2=A0 0.1358850 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.0051530
=C2=A0 =C2=A0 = =C2=A0 0.0454010 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.0001040<= br>P =C2=A0 7 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A011.8751000 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.0282840
=C2=A0 =C2=A0 =C2=A0 8.0024500 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.0783470
=C2=A0 =C2=A0 = =C2=A0 2.0176600 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.1567410
= =C2=A0 =C2=A0 =C2=A0 0.9542300 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0= .1886250
=C2=A0 =C2=A0 =C2=A0 0.4231180 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A00.0635650
=C2=A0 =C2=A0 =C2=A0 0.1358850 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.5817780
=C2=A0 =C2=A0 =C2=A0 0.04540= 10 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.4999110
P =C2=A0 7 = =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A011.8751000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 -0.0528570
=C2=A0 =C2=A0 =C2=A0 8.0024500 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.1470390
=C2=A0 =C2=A0 =C2=A0 2.01766= 00 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.3129730
=C2=A0 =C2=A0 = =C2=A0 0.9542300 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.3708280
= =C2=A0 =C2=A0 =C2=A0 0.4231180 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A00.4236290
=C2=A0 =C2=A0 =C2=A0 0.1358850 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A00.7536550
=C2=A0 =C2=A0 =C2=A0 0.0454010 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.0708700
P =C2=A0 1 =C2=A0 1.0= 0
=C2=A0 =C2=A0 =C2=A0 0.0454010 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A01.0000000
P =C2=A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 0.015= 2000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000
D =C2=A0 = 6 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A026.4320000 =C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A0 =C2=A0 =C2=A00.0034790
=C2=A0 =C2=A0 =C2=A011.0345000 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.0138480
=C2=A0 =C2=A0 =C2=A0 2.737870= 0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.2545990
=C2=A0 =C2= =A0 =C2=A0 1.1957500 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.4498= 490
=C2=A0 =C2=A0 =C2=A0 0.4820420 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A00.3757380
=C2=A0 =C2=A0 =C2=A0 0.1729080 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.1458790
D =C2=A0 6 =C2=A0 1.00
=C2= =A0 =C2=A0 =C2=A026.4320000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.00= 47330
=C2=A0 =C2=A0 =C2=A011.0345000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A00.0190700
=C2=A0 =C2=A0 =C2=A0 2.7378700 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 -0.4332980
=C2=A0 =C2=A0 =C2=A0 1.1957500 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 -0.4445680
=C2=A0 =C2=A0 =C2=A0 0= .4820420 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00.4914420
=C2= =A0 =C2=A0 =C2=A0 0.1729080 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A00.5728660
D =C2=A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 0.1729080 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000
D =C2=A0 1 =C2= =A0 1.00
=C2=A0 =C2=A0 =C2=A0 0.0620000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A01.0000000
F =C2=A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2= =A0 1.3299000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000
= F =C2=A0 1 =C2=A0 1.00
=C2=A0 =C2=A0 =C2=A0 0.4449000 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A01.0000000
****
Ag =C2=A0 =C2=A0 0
A= g-ECP =C2=A0 =C2=A0 4 =C2=A0 =C2=A0 28
g potential
=C2=A0 1
2 =C2= =A0 =C2=A0 =C2=A01.0000000 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= 0.0000000
s-g potential
=C2=A0 2
2 =C2=A0 =C2=A0 12.5677140 =C2=A0= =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0255.0547710
2 =C2=A0 =C2=A0 =C2=A06.9= 976620 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 36.9833930
p-g potentia= l
=C2=A0 4
2 =C2=A0 =C2=A0 11.3164960 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 60.7157050
2 =C2=A0 =C2=A0 10.9580630 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0121.4438890
2 =C2=A0 =C2=A0 =C2=A07.1114000 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 10.1718660
2 =C2=A0 =C2=A0 =C2=A06.77= 33190 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 20.4865640
d-g potential=
=C2=A0 4
2 =C2=A0 =C2=A0 =C2=A08.9284370 =C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A0 =C2=A0 29.5049380
2 =C2=A0 =C2=A0 11.1025670 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 44.0187360
2 =C2=A0 =C2=A0 =C2=A05.5432120 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A05.3683330
2 =C2=A0 =C2=A0 = =C2=A03.9288350 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A07.4083750f-g potential
=C2=A0 2
2 =C2=A0 =C2=A0 11.0129130 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0-12.6234030
2 =C2=A0 =C2=A0 11.0198980 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0-16.7643270


Your help will be appreciated.


Kind regards

Nikiwe Mhlanga

Scientist

Mintek

Randburg

South Africa








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