From owner-chemistry {*at*} ccl.net Sat Nov 11 13:54:00 2017 From: "=?UTF-8?Q?Ot=C3=A1vio_Fuganti?= zoxfuganti###yahoo.com.br" To: CCL Subject: CCL:G: Problem with nmr readatoms in g03 Message-Id: <-53065-171110122216-21166-3Ig0sl4p6kGNFQiA7BdXcQ%server.ccl.net> X-Original-From: =?UTF-8?Q?Ot=C3=A1vio_Fuganti?= Content-Type: multipart/alternative; boundary="----=_Part_375139_861253238.1510334530044" Date: Fri, 10 Nov 2017 17:22:10 +0000 (UTC) MIME-Version: 1.0 Sent to CCL by: =?UTF-8?Q?Ot=C3=A1vio_Fuganti?= [zoxfuganti---yahoo.com.br] ------=_Part_375139_861253238.1510334530044 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: quoted-printable Hi Francisco,The problem is the syntax error but not in equal sign. The err= or is in readatoms word (option). When I use the nmr keyword without this o= ption (readatoms) the run finish OK. With this option the run stop in the s= yntax error line.In the gaussian03 rev.D01=C2=A0manual the readatoms option= is there, but is not work.Why? Best regards ------- Ot=C3=A1vio FugantiDoutorando em Qu=C3=ADmicaUniversidade Federal do Paran= =C3=A1Setor de Ci=C3=AAncias ExatasDepartamento de Qu=C3=ADmicaLaborat=C3= =B3rio de Qu=C3=ADmica Inorg=C3=A2nica AplicadaP. Box 19032, 81531-980 Curi= tiba PR / BrasilCelular: +55(41)91956737Comercial: =C2=A0 +55(41)33613181Em= ail: zoxfuganti-*-yahoo.com.br=C2=A0 otavio.fuganti-*-ufpr.br -------=20 Em ter=C3=A7a-feira, 7 de novembro de 2017 17:14:43 BRST, Guzman, Franc= isco fg58::njit.edu escreveu: =20 =20 Syntax error, missing equal sign. It should probably be =C2=A0#p nmr=3D(spinspin,readatoms) maxdisk=3D1GB i On Mon, Nov 6, 2017 at 5:26 PM, Ot=C3=A1vio Fuganti zoxfuganti_+_yahoo.com.= br wrote: Here is the output ** =C2=A0***************************** ************* =C2=A0Gaussian 03:=C2=A0 AM64L-G03RevD.01 13-Oct-2005 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A06-Nov-2017=C2= =A0 =C2=A0***************************** ************* =C2=A0%chk=3Dagua.nmr.chk =C2=A0%nprocshared=3D2 =C2=A0Will use up to=C2=A0 =C2=A0 2 processors via shared memory. =C2=A0%mem=3D200mw =C2=A0----------------------------- ------------------------------ --------= --- =C2=A0#p nmr(spinspin,readatoms) maxdisk=3D1GB int=3Dultrafine pw91pw91/gen= pop=3D =C2=A0full gfprint gfinput iop(6/7=3D3,99/18=3D-1,99/10=3D512) =C2=A0----------------------------- ------------------------------ --------= --- =C2=A0 QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE. =C2=A0#p nmr(spinspin,readatoms) maxdisk=3D1GB i =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0' =C2=A0Last state=3D"NMR2" =C2=A0TCursr=3D32789 LCursr=3D=C2=A0 =C2=A016 =C2=A0Error termination via Lnk1e in /home/fuganti/softwares/ gaussian/g03/= l1.exe at Mon Nov=C2=A0 6 20:20:05 2017. =C2=A0Job cpu time:=C2=A0 0 days=C2=A0 0 hours=C2=A0 0 minutes=C2=A0 0.1 se= conds. =C2=A0File lengths (MBytes):=C2=A0 RWF=3D=C2=A0 =C2=A0 =C2=A0 8 Int=3D=C2= =A0 =C2=A0 =C2=A0 0 D2E=3D=C2=A0 =C2=A0 =C2=A0 0 Chk=3D=C2=A0 =C2=A0 =C2=A0= 1 Scr=3D=C2=A0 =C2=A0 =C2=A0 1 ** The error is in the 'readatoms' option If I remove this option Thanks ------- Ot=C3=A1vio Fuganti Doutorando em Qu=C3=ADmica Universidade Federal do Paran=C3=A1 Setor de Ci=C3=AAncias Exatas Departamento de Qu=C3=ADmica Laborat=C3=B3rio de Qu=C3=ADmica Inorg=C3=A2nica Aplicada P. Box 19032, 81531-980 Curitiba PR / Brasil Celular: +55(41)91956737 Comercial: =C2=A0 +55(41)33613181 Email: zoxfuganti**yahoo.com.br =C2=A0 otavio.fuganti**ufpr.br ------- Em quinta-feira, 2 de novembro de 2017 11:17:38 BRST, David A Case david.ca= se],[rutgers.edu escreveu: Sent to CCL by: David A Case [david.case^rutgers.edu] On Tue, Oct 31, 2017, Otavio Fuganti zoxfuganti/ayahoo.com.br wrote: > > > I try to use the option 'readatoms' in nmr keyword, Gaussian03 RevD.01, > and not work.=C2=A0 This option is in manual. What is the problem? readatoms only applies to the calculation of spin-spin coupling constants: = is that what you are trying to compute?=C2=A0 (That is, have you also included the "SpinSpin" option?) 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MjAxNy4KIEpvYiBjcHUgdGltZTogID AgZGF5cyAgMCBob3VycyAgMCBtaW51 dGVzICAwLjEgc= 2Vj b25kcy4KIEZpbGUgbGVuZ3RocyAoTU J5dGVzKTogIFJXRj0gICAgICA4IElu dD0gICAgICAwI= EQy RT0gICAgICAwIENoaz0gICAgICAxIF Njcj0gICAgICAxCg --=20 Francisco Guzman PhD CandidateOtto H. York Department of Chemical, Biological and Pharmaceut= ical Engineering New Jersey Institute of TechnologyEmail:=C2=A0fg58!=3D!njit.edu,=C2=A0guzma= n.research!=3D!gmail.com =20 ------=_Part_375139_861253238.1510334530044 Content-Type: text/html; charset=UTF-8 Content-Transfer-Encoding: quoted-printable
Hi Francisco,
The= problem is the syntax error but not in equal sign. The error is in readato= ms word (option). When I use the nmr keyword without this option (readatoms= ) the run finish OK. With this option the run stop in the syntax error line= .
In the gaussi= an03 rev.D01 manual the readatoms option is there, but is not w= ork.
Why?

Best regards


-------


Ot=C3=A1vio Fuganti
Doutoran= do em Qu=C3=ADmica
Universidade Federal do Paran=C3=A1
= Setor de Ci=C3=AAncias Exatas
Departamento de Qu=C3=ADmica
<= div>Laborat=C3=B3rio de Qu=C3=ADmica Inorg=C3=A2nica Aplicada
P. = Box 19032, 81531-980 Curitiba PR / Brasil
Celular:=09=09+5= 5(41)91956737
Comercial:  =09+55(41)33613181
Email:=09zoxfuganti-*-yahoo.com.br
 =09=09otav= io.fuganti-*-ufpr.br

-------


=20
=20
Em ter=C3=A7a-feira, 7 de novembro de 2017 17:14:43= BRST, Guzman, Francisco fg58::njit.edu <owner-chemistry-*-ccl.net> esc= reveu:


Syntax = error, missing equal sign. It should probably be

 #p nmr=3D(spinspin,readatoms) maxdisk=3D1GB i

On Mon, N= ov 6, 2017 at 5:26 PM, Ot=C3=A1vio Fuganti zoxfuganti_+_yahoo.com.br <owner-ch= emistry!=3D!ccl.net> wrote:
Here is the output

**

 ***************************** *************
 Gaussian 03:  AM64L-G03RevD.01 13-Oct-2005
                 6-Nov-2017&nb= sp;
 ***************************** *************
 %chk=3Dagua.nmr.chk
 %nprocshared=3D2
 Will use up to    2 processors via shared memory.
 %mem=3D200mw
 ----------------------------- ------------------------------ --------= ---
 #p nmr(spinspin,readatoms) maxdisk=3D1GB int=3Dultrafine pw91pw91/gen= pop=3D
 full gfprint gfinput iop(6/7=3D3,99/18=3D-1,99/10=3D512)
 ----------------------------- ------------------------------ --------= ---
  QPERR --- A SYNTAX ERROR WAS DETECTED IN THE INPUT LINE.
 #p nmr(spinspin,readatoms) maxdisk=3D1GB i
                 '
 Last state=3D"NMR2"
 TCursr=3D32789 LCursr=3D   16
 Error termination via Lnk1e in /home/fuganti/softwares/ gaussian/g03/= l1.exe at Mon Nov  6 20:20:05 2017.
 Job cpu time:  0 days  0 hours  0 minutes  0.1 se= conds.
 File lengths (MBytes):  RWF=3D      8 Int=3D = ;     0 D2E=3D      0 Chk=3D      1= Scr=3D      1



**

The error is in the 'readatoms' option
If I remove this option


Thanks


-------


Ot=C3=A1vio Fuganti
Doutorando em Qu=C3=ADmica
Universidade Federal do Paran=C3=A1
Setor de Ci=C3=AAncias Exatas
Departamento de Qu=C3=ADmica
Laborat=C3=B3rio de Qu=C3=ADmica Inorg=C3=A2nica Aplicada
P. Box 19032, 81531-980 Curitiba PR / Brasil
Celular: +55(41)91956737
Comercial:   +55(41)33613181
Email: zoxfuganti**yahoo.com.br
  otavio.fuganti**ufpr.br

-------






Em quinta-feira, 2 de novembro de 2017 11:17:38 BRST, David A Case david.ca= se],[rutg= ers.edu <owner-chemistry**ccl.net> escreveu:






Sent to CCL by: David A Case [david.case^rutgers.edu]
On Tue, Oct 31, 2017, Otavio Fuganti zoxfuganti/ayahoo.com.br wrote:
>
>
> I try to use the option 'readatoms' in nmr keyword, Gaussian03 RevD.01= ,
> and not work.  This option is in manual. What is the problem?

readatoms only applies to the calculation of spin-spin coupling constants: = is
that what you are trying to compute?  (That is, have you also included=
the "SpinSpin" option?)

If this is not the problem, more information would be needed about your
input and the associated error message.  Or, you could contact Gaussia= n help.

....dave case



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Francisco = Guzman
PhD= Candidate
Otto H. York Department of Chemical, Biological and Pharmaceutical Eng= ineering
New Jersey Institute of Technology
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