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





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