From owner-chemistry@ccl.net Wed Aug 21 10:05:00 2019 From: "Nikiwe Mhlanga mhlanga.nikiwe,gmail.com" To: CCL Subject: CCL:G: Oniom calculation Message-Id: <-53818-190821100327-5490-dkN/NyjDiHIyJqS04iEd1g###server.ccl.net> X-Original-From: Nikiwe Mhlanga Content-Type: multipart/alternative; boundary="000000000000274bb60590a109b3" Date: Wed, 21 Aug 2019 16:02:56 +0200 MIME-Version: 1.0 Sent to CCL by: Nikiwe Mhlanga [mhlanga.nikiwe{}gmail.com] --000000000000274bb60590a109b3 Content-Type: text/plain; charset="UTF-8" Dear CCL subscribers, We are using Gaussian16 to optimize and calculate frequency for a large metal system (4mercaptobenzoic acid chemisorbed on a silver cluster) using ONIOM (QM/MM). we are treating the high layer, mercaptobenzoic acid with QM and low layer (Ag) with MM level of theory. our input file %chk=Ag38_MBA1.chk %mem = 5GB %lindaworkers=cnode0657.cm.cluster,cnode0906.cm.cluster #p opt=(calcfc,tight) freq=raman oniom(pbepbe/lanl2dz:uff) geom=connectivity int=ultrafine scf=(maxcycle=550,yqc,novaracc,vshift,fermi) Chemisorption of 4-MBA via the S-end on Ag38 0 2 0 1 0 1 Ag- 0 -0.087538 3.780638 -2.135173 L Ag- 0 0.615213 -4.386287 -0.456889 L Ag- 0 2.829965 -3.263123 1.265124 L H-H_ 49 Ag- 0 3.976204 -1.855176 -1.155020 L Ag- 0 1.665691 -2.899508 -2.881852 L Ag- 0 -0.598942 -1.649918 4.200849 L Ag- 0 2.333531 -2.041848 3.419830 L Ag- 0 2.789235 0.944243 3.494113 L Ag- 0 -2.511342 -2.594676 2.814294 L Ag- 0 -1.806843 -4.057143 0.230665 L Ag- 0 0.168591 -3.740375 2.355867 L Ag- 0 -2.215108 -1.722228 0.605513 L Ag- 0 0.819420 -0.269238 2.851871 L Ag- 0 1.680469 -2.235243 -0.577234 L Ag- 0 4.283287 -0.732592 1.589185 L H-H_ 49 Ag- 0 2.291430 1.736077 -0.334834 L Ag- 0 3.746658 2.194141 1.517127 L H-H_ 49 Ag- 0 4.316879 0.645926 -1.013672 L Ag- 0 -3.610548 -2.155021 -1.294531 L Ag- 0 -1.191423 -3.274241 -2.498385 L Ag- 0 -2.731567 -0.932626 -3.350923 L Ag- 0 -0.775108 0.272067 -2.677735 L Ag- 0 0.181427 -1.311149 -4.203277 L Ag- 0 2.763581 -0.242360 -3.306407 L Ag- 0 0.675001 1.666398 -3.983753 L Ag- 0 2.569425 2.593788 -2.565890 L Ag- 0 -0.079166 1.336138 4.402200 L Ag- 0 -4.249702 -0.625375 1.241064 L Ag- 0 -2.677469 0.262864 3.531853 L Ag- 0 -3.842229 1.876387 1.383742 L Ag- 0 -1.565519 2.916640 3.080574 L Ag- 0 -1.573313 2.331846 0.753050 L Ag- 0 1.286577 3.308372 2.708779 L Ag- 0 -0.527428 4.483001 0.690975 L Ag- 0 1.880836 4.076154 -0.015485 L Ag- 0 -4.041769 0.734748 -1.324399 L Ag- 0 -2.765623 3.335672 -1.063434 L Ag- 0 -2.232937 2.088889 -3.215876 L H-H_ 0 7.812188 1.301680 1.865590 H C-C_3 0 7.687802 -0.686619 1.189470 H C-C_3 0 8.203195 -1.730281 0.179398 H H-H_ 0 7.810295 -2.725868 0.189499 H C-C_3 0 9.156898 -1.387924 -0.720561 H H-H_ 0 9.517601 -2.112828 -1.419892 H C-C_3 0 9.722192 0.044788 -0.735157 H C-C_3 0 9.256796 0.966344 0.143252 H H-H_ 0 9.641297 1.964615 0.125299 H C-C_3 0 8.176324 0.575991 1.168464 H S-S_R 0 6.456392 -1.144102 2.389675 H C-C_R 0 10.816269 0.431492 -1.746270 H O-O_R 0 11.276898 1.648657 -1.771447 H O-O_R 0 11.326450 -0.546998 -2.655285 H H-H_ 0 10.801854 -0.544241 -3.457655 H 1 25 1.0 26 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 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 19 1.0 28 1.0 13 27 1.0 14 15 17 1.0 18 1.0 49 1.0 16 17 1.0 18 1.0 26 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 23 1.0 21 22 1.0 23 1.0 36 1.0 38 1.0 22 23 1.0 25 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 30 31 1.0 32 1.0 36 1.0 37 1.0 31 32 1.0 33 1.0 34 1.0 32 34 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 48 1.0 40 41 1.0 48 2.0 49 1.0 41 43 2.0 42 1.0 42 43 45 1.0 44 1.0 44 45 46 2.0 50 1.0 46 48 1.0 47 1.0 47 48 49 50 51 1.5 52 1.0 51 52 53 1.0 53 The error: The polynomial fit failed. Using point 1. A contracting polynomial of degree 16 produced 0.0000 Search did not lower the energy significantly. No lower point found -- run aborted. Error termination via Lnk1e in /apps/chpc/chem/gaussian16/B01/g16/linda-exe/l508.exel at Wed Aug 21 10:42:26 2019. Job cpu time: 0 days 1 hours 0 minutes 59.3 seconds. Elapsed time: 0 days 1 hours 21 minutes 10.0 seconds. File lengths (MBytes): RWF= 63 Int= 0 D2E= 0 Chk= 5 Scr= 1 failed to open execfile Your help will be appreciated. Kind regards Nikiwe Mhlanga Scientist Mintek Randburg South Africa --000000000000274bb60590a109b3 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Dear=C2=A0CCL=C2=A0subscribers,

We are usi= ng Gaussian16 to optimize and calculate frequency for a=C2=A0large=C2=A0metal sys= tem (4mercaptobenzoic acid chemisorbed on a silver cluster) using ONIOM (QM= /MM). we are treating the high layer, mercaptobenzoic acid with QM and low = layer (Ag) with MM level of theory.

=C2= =A0

our input file= =C2=A0

%chk=3DAg38_MBA1.chk
%mem =3D 5G= B
%lindaworkers=3Dcnode0657.cm.cluster,cnode0906.cm.cluster
#p opt=3D= (calcfc,tight) freq=3Draman oniom(pbepbe/lanl2dz:uff) geom=3Dconnectivity i= nt=3Dultrafine scf=3D(maxcycle=3D550,yqc,novaracc,vshift,fermi)

Chem= isorption of 4-MBA via the S-end on Ag38

0 2 0 1 0 1
=C2=A0Ag- = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 =C2=A0 -0.087538 =C2=A0 = =C2=A03.780638 =C2=A0 -2.135173 L
=C2=A0Ag- =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A00 =C2=A0 =C2=A00.615213 =C2=A0 -4.386287 =C2=A0 -0.4568= 89 L
=C2=A0Ag- =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 =C2=A0 = =C2=A02.829965 =C2=A0 -3.263123 =C2=A0 =C2=A01.265124 L H-H_ =C2=A0 =C2=A0 = 49
=C2=A0Ag- =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 =C2=A0 = =C2=A03.976204 =C2=A0 -1.855176 =C2=A0 -1.155020 L
=C2=A0Ag- =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 =C2=A0 =C2=A01.665691 =C2=A0 -2.899= 508 =C2=A0 -2.881852 L
=C2=A0Ag- =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A00 =C2=A0 -0.598942 =C2=A0 -1.649918 =C2=A0 =C2=A04.200849 L
= =C2=A0Ag- =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 =C2=A0 =C2=A02.= 333531 =C2=A0 -2.041848 =C2=A0 =C2=A03.419830 L
=C2=A0Ag- =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 =C2=A0 =C2=A02.789235 =C2=A0 =C2=A00.94= 4243 =C2=A0 =C2=A03.494113 L
=C2=A0Ag- =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A00 =C2=A0 -2.511342 =C2=A0 -2.594676 =C2=A0 =C2=A02.814294 = L
=C2=A0Ag- =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 =C2=A0 -1.= 806843 =C2=A0 -4.057143 =C2=A0 =C2=A00.230665 L
=C2=A0Ag- =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 =C2=A0 =C2=A00.168591 =C2=A0 -3.740375 = =C2=A0 =C2=A02.355867 L
=C2=A0Ag- =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A00 =C2=A0 -2.215108 =C2=A0 -1.722228 =C2=A0 =C2=A00.605513 L
= =C2=A0Ag- =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 =C2=A0 =C2=A00.= 819420 =C2=A0 -0.269238 =C2=A0 =C2=A02.851871 L
=C2=A0Ag- =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 =C2=A0 =C2=A01.680469 =C2=A0 -2.235243 = =C2=A0 -0.577234 L
=C2=A0Ag- =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A00 =C2=A0 =C2=A04.283287 =C2=A0 -0.732592 =C2=A0 =C2=A01.589185 L H-H_= =C2=A0 =C2=A0 49
=C2=A0Ag- =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A00 =C2=A0 =C2=A02.291430 =C2=A0 =C2=A01.736077 =C2=A0 -0.334834 L
= =C2=A0Ag- =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 =C2=A0 =C2=A03.= 746658 =C2=A0 =C2=A02.194141 =C2=A0 =C2=A01.517127 L H-H_ =C2=A0 =C2=A0 49<= br>=C2=A0Ag- =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 =C2=A0 =C2= =A04.316879 =C2=A0 =C2=A00.645926 =C2=A0 -1.013672 L
=C2=A0Ag- =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 =C2=A0 -3.610548 =C2=A0 -2.15502= 1 =C2=A0 -1.294531 L
=C2=A0Ag- =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A00 =C2=A0 -1.191423 =C2=A0 -3.274241 =C2=A0 -2.498385 L
=C2=A0Ag- = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 =C2=A0 -2.731567 =C2=A0 -= 0.932626 =C2=A0 -3.350923 L
=C2=A0Ag- =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A0 =C2=A00 =C2=A0 -0.775108 =C2=A0 =C2=A00.272067 =C2=A0 -2.677735 L=C2=A0Ag- =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 =C2=A0 =C2=A0= 0.181427 =C2=A0 -1.311149 =C2=A0 -4.203277 L
=C2=A0Ag- =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 =C2=A0 =C2=A02.763581 =C2=A0 -0.242360 =C2= =A0 -3.306407 L
=C2=A0Ag- =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A00 =C2=A0 =C2=A00.675001 =C2=A0 =C2=A01.666398 =C2=A0 -3.983753 L
=C2= =A0Ag- =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 =C2=A0 =C2=A02.569= 425 =C2=A0 =C2=A02.593788 =C2=A0 -2.565890 L
=C2=A0Ag- =C2=A0 =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 =C2=A0 -0.079166 =C2=A0 =C2=A01.336138 =C2= =A0 =C2=A04.402200 L
=C2=A0Ag- =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= =C2=A00 =C2=A0 -4.249702 =C2=A0 -0.625375 =C2=A0 =C2=A01.241064 L
=C2= =A0Ag- =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 =C2=A0 -2.677469 = =C2=A0 =C2=A00.262864 =C2=A0 =C2=A03.531853 L
=C2=A0Ag- =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 =C2=A0 -3.842229 =C2=A0 =C2=A01.876387 = =C2=A0 =C2=A01.383742 L
=C2=A0Ag- =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A00 =C2=A0 -1.565519 =C2=A0 =C2=A02.916640 =C2=A0 =C2=A03.080574 L<= br>=C2=A0Ag- =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 =C2=A0 -1.57= 3313 =C2=A0 =C2=A02.331846 =C2=A0 =C2=A00.753050 L
=C2=A0Ag- =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 =C2=A0 =C2=A01.286577 =C2=A0 =C2=A0= 3.308372 =C2=A0 =C2=A02.708779 L
=C2=A0Ag- =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A00 =C2=A0 -0.527428 =C2=A0 =C2=A04.483001 =C2=A0 =C2=A00= .690975 L
=C2=A0Ag- =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 = =C2=A0 =C2=A01.880836 =C2=A0 =C2=A04.076154 =C2=A0 -0.015485 L
=C2=A0Ag-= =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 =C2=A0 -4.041769 =C2=A0 = =C2=A00.734748 =C2=A0 -1.324399 L
=C2=A0Ag- =C2=A0 =C2=A0 =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A00 =C2=A0 -2.765623 =C2=A0 =C2=A03.335672 =C2=A0 -1.0634= 34 L
=C2=A0Ag- =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 =C2=A0 = -2.232937 =C2=A0 =C2=A02.088889 =C2=A0 -3.215876 L
=C2=A0H-H_ =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0 =C2=A0 =C2=A07.812188 =C2=A0 =C2=A01.3016= 80 =C2=A0 =C2=A01.865590 H
=C2=A0C-C_3 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A00 =C2=A0 =C2=A07.687802 =C2=A0 -0.686619 =C2=A0 =C2=A01.189470 H<= br>=C2=A0C-C_3 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 =C2=A0 =C2=A08.20= 3195 =C2=A0 -1.730281 =C2=A0 =C2=A00.179398 H
=C2=A0H-H_ =C2=A0 =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 0 =C2=A0 =C2=A07.810295 =C2=A0 -2.725868 =C2=A0= =C2=A00.189499 H
=C2=A0C-C_3 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00= =C2=A0 =C2=A09.156898 =C2=A0 -1.387924 =C2=A0 -0.720561 H
=C2=A0H-H_ = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0 =C2=A0 =C2=A09.517601 =C2=A0 -2= .112828 =C2=A0 -1.419892 H
=C2=A0C-C_3 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A00 =C2=A0 =C2=A09.722192 =C2=A0 =C2=A00.044788 =C2=A0 -0.735157 H<= br>=C2=A0C-C_3 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 =C2=A0 =C2=A09.25= 6796 =C2=A0 =C2=A00.966344 =C2=A0 =C2=A00.143252 H
=C2=A0H-H_ =C2=A0 =C2= =A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 0 =C2=A0 =C2=A09.641297 =C2=A0 =C2=A01.9646= 15 =C2=A0 =C2=A00.125299 H
=C2=A0C-C_3 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 =C2=A00 =C2=A0 =C2=A08.176324 =C2=A0 =C2=A00.575991 =C2=A0 =C2=A01.1684= 64 H
=C2=A0S-S_R =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 =C2=A0 =C2= =A06.456392 =C2=A0 -1.144102 =C2=A0 =C2=A02.389675 H
=C2=A0C-C_R =C2=A0 = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 =C2=A0 10.816269 =C2=A0 =C2=A00.431492 = =C2=A0 -1.746270 H
=C2=A0O-O_R =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= 0 =C2=A0 11.276898 =C2=A0 =C2=A01.648657 =C2=A0 -1.771447 H
=C2=A0O-O_R = =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A00 =C2=A0 11.326450 =C2=A0 -0.54699= 8 =C2=A0 -2.655285 H
=C2=A0H-H_ =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2= =A0 0 =C2=A0 10.801854 =C2=A0 -0.544241 =C2=A0 -3.457655 H

=C2=A01 2= 5 1.0 26 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 15 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
=C2=A012 19 1.0 28 1.0
=C2=A013 27 1.0
=C2=A014
=C2=A015 = 17 1.0 18 1.0 49 1.0
=C2=A016 17 1.0 18 1.0 26 1.0 35 1.0
=C2=A017 18= 1.0 33 1.0 35 1.0
=C2=A018 24 1.0 26 1.0
=C2=A019 20 1.0 21 1.0 28 1= .0 36 1.0
=C2=A020 21 1.0 23 1.0
=C2=A021 22 1.0 23 1.0 36 1.0 38 1.0=
=C2=A022 23 1.0 25 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=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 34 1.0 37 1.0
=C2=A033 34 1.0 35 1.0
=C2=A034 35 1.0 37 1.0<= br>=C2=A035
=C2=A036 37 1.0 38 1.0
=C2=A037 38 1.0
=C2=A038
=C2= =A039 48 1.0
=C2=A040 41 1.0 48 2.0 49 1.0
=C2=A041 43 2.0 42 1.0
= =C2=A042
=C2=A043 45 1.0 44 1.0
=C2=A044
=C2=A045 46 2.0 50 1.0=C2=A046 48 1.0 47 1.0
=C2=A047
=C2=A048
=C2=A049
=C2=A050 51 = 1.5 52 1.0
=C2=A051
=C2=A052 53 1.0
=C2=A053

The error:

=C2=A0The polynomial fi= t failed.=C2=A0 Using point =C2=A01.
=C2=A0 =C2=A0 =C2=A0A contracting p= olynomial of degree 16 produced =C2=A00.0000
=C2=A0Search did not lower = the energy significantly.
=C2=A0No lower point found -- run aborted.
= =C2=A0Error termination via Lnk1e in /apps/chpc/chem/gaussian16/B01/g16/lin= da-exe/l508.exel at Wed Aug 21 10:42:26 2019.
=C2=A0Job cpu time: =C2=A0= =C2=A0 =C2=A0 0 days =C2=A01 hours =C2=A00 minutes 59.3 seconds.
=C2=A0= Elapsed time: =C2=A0 =C2=A0 =C2=A0 0 days =C2=A01 hours 21 minutes 10.0 sec= onds.
=C2=A0File lengths (MBytes): =C2=A0RWF=3D =C2=A0 =C2=A0 63 Int=3D = =C2=A0 =C2=A0 =C2=A00 D2E=3D =C2=A0 =C2=A0 =C2=A00 Chk=3D =C2=A0 =C2=A0 =C2= =A05 Scr=3D =C2=A0 =C2=A0 =C2=A01
failed to open execfile


Your help will be appreciated.


Kind regards

Nikiwe Mhlanga

Scientist

<= p class=3D"MsoNormal" style=3D"margin:0cm 0cm 0pt;font-family:Calibri,sans-= serif;font-size:11pt">Mintek

Randburg

South Africa




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