From owner-chemistry@ccl.net Sun Aug 4 09:11:00 2019 From: "Benoit Gearald ablux13_+_gmail.com" To: CCL Subject: CCL:G: Link 301 error Message-Id: <-53810-190804090951-22184-rl53W/IfJH0c7jMcFnyjkg^server.ccl.net> X-Original-From: "Benoit Gearald" Date: Sun, 4 Aug 2019 09:09:50 -0400 Sent to CCL by: "Benoit Gearald" [ablux13(-)gmail.com] Dear CCLers, I have encountered an error termination when I launched the gaussian. The message is: Standard basis: 6-31+G(d) (6D, 7F) Atomic number out of range for 6-31G basis set. Error termination via Lnk1e in /usr/local/programs/g09root/g09/l301.exe at Sun Aug 4 16:54:42 2019. Job cpu time: 0 days 0 hours 0 minutes 4.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 I tried to overcome the problem but in vein. I cannot understand the phrase: "Atomic number out of range for 6-31G basis set." Could anyone explain and help Regards Benoit From owner-chemistry@ccl.net Sun Aug 4 11:53:00 2019 From: "Steve Williams willsd/./appstate.edu" To: CCL Subject: CCL:G: Link 301 error Message-Id: <-53811-190804115136-13467-zBhAidTZdxbmYYk1gRm6GA-,-server.ccl.net> X-Original-From: Steve Williams Content-Type: multipart/alternative; boundary="000000000000a825da058f4c9063" Date: Sun, 4 Aug 2019 11:51:19 -0400 MIME-Version: 1.0 Sent to CCL by: Steve Williams [willsd*o*appstate.edu] --000000000000a825da058f4c9063 Content-Type: text/plain; charset="UTF-8" You have an atom in the input file for which gaussian does not have the 6-31 Pople basis set. Steve On Sun, Aug 4, 2019, 10:43 AM Benoit Gearald ablux13_+_gmail.com < owner-chemistry]_[ccl.net> wrote: > > Sent to CCL by: "Benoit Gearald" [ablux13(-)gmail.com] > Dear CCLers, > > I have encountered an error termination when I launched the gaussian. The > message is: > > Standard basis: 6-31+G(d) (6D, 7F) > Atomic number out of range for 6-31G basis set. > Error termination via Lnk1e in /usr/local/programs/g09root/g09/l301.exe > at > Sun Aug 4 16:54:42 2019. > Job cpu time: 0 days 0 hours 0 minutes 4.9 seconds. > File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 > > > I tried to overcome the problem but in vein. > I cannot understand the phrase: "Atomic number out of range for 6-31G > basis > set." > > Could anyone explain and help > > Regards > > Benoit> > > --000000000000a825da058f4c9063 Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
You have an atom in the input file for which gaussian doe= s not have the 6-31 Pople basis set.
Steve=C2=A0

On S= un, Aug 4, 2019, 10:43 AM Benoit Gearald ablux13_+_gmail.com <owner-che= mistry]_[ccl.net> wrote:

Sent to CCL by: "Benoit=C2=A0 Gearald" [ablux13(-)gmail.com= ]
Dear CCLers,

I have encountered an error termination when I launched the gaussian. The <= br> message is:

Standard basis: 6-31+G(d) (6D, 7F)
=C2=A0Atomic number out of range for 6-31G basis set.
=C2=A0Error termination via Lnk1e in /usr/local/programs/g09root/g09/l301.e= xe at
Sun Aug=C2=A0 4 16:54:42 2019.
=C2=A0Job cpu time:=C2=A0 =C2=A0 =C2=A0 =C2=A00 days=C2=A0 0 hours=C2=A0 0 = minutes=C2=A0 4.9 seconds.
=C2=A0File lengths (MBytes):=C2=A0 RWF=3D=C2=A0 5 Int=3D=C2=A0 0 D2E=3D=C2= =A0 =C2=A00 Chk=3D=C2=A0 2 Scr=3D=C2=A0 =C2=A0 =C2=A0 1


I tried to overcome the problem but in vein.
I cannot understand the phrase: "Atomic number out of range for 6-31G = basis
set."

Could anyone explain and help

Regards

Benoit



-=3D This is automatically added to each message by the mailing script =3D-=
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--000000000000a825da058f4c9063-- From owner-chemistry@ccl.net Sun Aug 4 13:16:00 2019 From: "Gabriel Merino gabriel.merino2]^[gmail.com" To: CCL Subject: CCL:G: Link 301 error Message-Id: <-53812-190804125117-8325-SP/hM3Qf5kypBtUOVcJqiA[-]server.ccl.net> X-Original-From: Gabriel Merino Content-Type: multipart/alternative; boundary="000000000000111ce5058f4d66bd" Date: Sun, 4 Aug 2019 11:51:00 -0500 MIME-Version: 1.0 Sent to CCL by: Gabriel Merino [gabriel.merino2^gmail.com] --000000000000111ce5058f4d66bd Content-Type: text/plain; charset="UTF-8" Content-Transfer-Encoding: quoted-printable Each basis set is designed for some atoms. This particular basis set is working for elements from H to Zn. If you are using a heavier element, perhaps the Karlsruhe basis set are an option. Cheers Gabriel El El dom, 4 de agosto de 2019 a la(s) 09:58, Benoit Gearald ablux13_+_ gmail.com escribi=C3=B3: > > Sent to CCL by: "Benoit Gearald" [ablux13(-)gmail.com] > Dear CCLers, > > I have encountered an error termination when I launched the gaussian. The > message is: > > Standard basis: 6-31+G(d) (6D, 7F) > Atomic number out of range for 6-31G basis set. > Error termination via Lnk1e in /usr/local/programs/g09root/g09/l301.exe > at > Sun Aug 4 16:54:42 2019. > Job cpu time: 0 days 0 hours 0 minutes 4.9 seconds. > File lengths (MBytes): RWF=3D 5 Int=3D 0 D2E=3D 0 Chk=3D 2 Scr=3D = 1 > > > I tried to overcome the problem but in vein. > I cannot understand the phrase: "Atomic number out of range for 6-31G > basis > set." > > Could anyone explain and help > > Regards > > Benoit > > > > -=3D This is automatically added to each message by the mailing script = =3D-> > > -- *************************************************************** Prof. Gabriel Merino Departamento de Fisica Aplicada Centro de Investigacion y de Estudios Avanzados Unidad Merida Km. 6 Antigua carretera a Progreso Apdo. Postal 73, Cordemex, 97310, M=C3=A9rida, Yuc., M=C3=A9xico Gabriel's Phone: (52) 999 942 94 00 Ext 2591 Lab's Phone: (52) 999 942 94 00 Ext 2576 e-mail: gmerino:cinvestav.mx Gabriel.Merino2:gmail.com Web page: https://www.theochemmerida.org twitter: :theochemmerida Google Scholar: https://scholar.google.com/citations?user=3DqRD50m4AAAAJ *************************************************************** --000000000000111ce5058f4d66bd Content-Type: text/html; charset="UTF-8" Content-Transfer-Encoding: quoted-printable
Each basis set is designed for some atoms. This part= icular basis set is working for elements from H to Zn. If you are using a h= eavier element, perhaps the =C2=A0Karlsruhe basis se= t are an option.

Cheers=C2=A0

Gabriel=C2=A0



El El dom, 4 de agosto de 2019 a la(s) 09:58, Benoit Gearald ablux13_+_<= a href=3D"http://gmail.com">gmail.com <owner-chemistry:ccl.net> escribi=C3=B3:

Sent to CCL by: "Benoit=C2=A0 Gearald" [ablux13(-)gmail.com]
Dear CCLers,

I have encountered an error termination when I launched the gaussian. The <= br> message is:

Standard basis: 6-31+G(d) (6D, 7F)
=C2=A0Atomic number out of range for 6-31G basis set.
=C2=A0Error termination via Lnk1e in /usr/local/programs/g09root/g09/l301.e= xe at
Sun Aug=C2=A0 4 16:54:42 2019.
=C2=A0Job cpu time:=C2=A0 =C2=A0 =C2=A0 =C2=A00 days=C2=A0 0 hours=C2=A0 0 = minutes=C2=A0 4.9 seconds.
=C2=A0File lengths (MBytes):=C2=A0 RWF=3D=C2=A0 5 Int=3D=C2=A0 0 D2E=3D=C2= =A0 =C2=A00 Chk=3D=C2=A0 2 Scr=3D=C2=A0 =C2=A0 =C2=A0 1


I tried to overcome the problem but in vein.
I cannot understand the phrase: "Atomic number out of range for 6-31G = basis
set."

Could anyone explain and help

Regards

Benoit



-=3D This is automatically added to each message by the mailing script =3D-=
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--
******************= *********************************************
Prof. Gabriel Merino
De= partamento de Fisica Aplicada
Centro de Investigacion y de Estudios Avan= zados
Unidad Merida
Km. 6 Antigua carretera a Progreso
Apdo. Posta= l 73, Cordemex, 97310, M=C3=A9rida, Yuc., M=C3=A9xico

Gabriel's = Phone: (52) 999 942 94 00 Ext 2591
Lab's Phone: (52) 999 942 94 00 E= xt 2576

e-mail: gmerino:cinvestav.mx
=C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0 =C2=A0= Gabriel.Meri= no2:gmail.com

Web page: https://www.theochemmerida.org
twitter: :theoch= emmerida

Google Scholar: https://scholar.google.com/cita= tions?user=3DqRD50m4AAAAJ

**************************************= *************************
--000000000000111ce5058f4d66bd--