Dear Sir/M= adam

Duri= ng running a job to calculate "opt rb3lyp/6-311++g guess=3Dsave pop=3D(nbo,= savenbo,full)" I faced this error message:

Error termination via Lnk1e in C:\G09W\l301.exe at Wed Dec 25 14= :50:21 2013.

Job c= pu time: 0 days 0 hours 0 minutes 0.0 seconds.

File lengths (MBytes):= RWF=3D 5 Int=3D 0 D2E=3D &nb= sp; 0 Chk=3D 1 Scr=3D = 1

Could you help me please how I could solve this problem.

Bes= t regards,

<= span style=3D"background-color:transparent;"><= /table> --814234813-1031844259-1388314226=:87737-- From owner-chemistry@ccl.net Sun Dec 29 08:49:00 2013 From: "shanawersi shanawersi---upatras.gr" To: CCL Subject: CCL: Error l301.exe Message-Id: <-49484-131229084756-348-VuxkDEQQpfR/RU88oDVRWQ[a]server.ccl.net> X-Original-From: shanawersi Content-Type: multipart/alternative; boundary="=_b84534ba9f0124f66203798af30fde5c" Date: Sun, 29 Dec 2013 15:47:46 +0200 MIME-Version: 1.0 Sent to CCL by: shanawersi [shanawersi * upatras.gr] --=_b84534ba9f0124f66203798af30fde5c Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=UTF-8 1. check your geometry if any of the atoms have identical coordinates. 2. or Downsize/change basis set. On 2013-12-29 12:50, hanane Louanas hananelouanas~!~yahoo.fr wrote: > Dear Sir/Madam > > During running a job to calculate "opt rb3lyp/6-311++g guess=save pop=(nbo,savenbo,full)" I faced this error message: > > Error termination via Lnk1e in C:G09Wl301.exe at Wed Dec 25 14:50:21 2013. > Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. > File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 > > Could you help me please how I could solve this problem. > > Best regards, > > ***************************************************** > LOUANAS Hanane > Laboratoire de Thermodynamique et Modélisation Moléculaire > , Faculté de Chimie, USTHB , BP El Alia , Bab Ezzouar , Alger, Algerie > Tel:021 24 79 50 > Poste:977 > Fax:021 24 73 11 > ***************************************************** --=_b84534ba9f0124f66203798af30fde5c Content-Transfer-Encoding: quoted-printable Content-Type: text/html; charset=UTF-8

1. check your geometry if any of the atoms have identical coordinates.

2. or Downsize/change basis set.

On 2013-12-29 12:50, hanane Louanas hananelouanas~!~yahoo.fr wrote:

Dear Sir/Madam

During running a job to calcu= late "opt rb3lyp/6-311++g guess=3Dsave pop=3D(nbo,savenbo,full)" = ;I faced this error message:

Error termination via Lnk1e i= n C:\G09W\l301.exe at Wed Dec 25 14:50:21 2013.

Job cpu time: 0 d= ays 0 hours 0 minutes 0.0 seconds.

File lengths (MBytes): = RWF=3D 5 Int=3D 0 D2E=3D &nbs= p; 0 Chk=3D 1 Scr=3D 1=

Could you help me please how I could solve this problem.

Best regards,

*****************************************************
LO= UANAS Hanane
Laboratoire de Thermodynamique et Mod=E9lisation Mol=E9cula= ire
, Facult=E9 de Chimie, USTHB , BP El Alia , Bab Ezzouar , Alger, Al= gerie
Tel:021 24 79 50
Poste:977
Fax:021 24 73 11
****= *************************************************

*****************************************************LOUANAS Hanane
Laboratoire de Thermodynamique et Modélisatio= n Moléculaire
, Faculté de Chimie, USTHB , BP El Alia ,= Bab Ezzouar , Alger, Algerie
Tel:021 24 79 50
Post= e:977
Fax:021 24 73 11
******************************************= ***********

--=_b84534ba9f0124f66203798af30fde5c-- From owner-chemistry@ccl.net Sun Dec 29 12:58:00 2013 From: "Close, David M. CLOSED#,#mail.etsu.edu" To: CCL Subject: CCL: Error l301.exe Message-Id: <-49485-131229125647-24105-Q273KA54uBemTnHAVaNKSg|*|server.ccl.net> X-Original-From: "Close, David M." Content-Language: en-US Content-Type: multipart/alternative; boundary="_000_1F341F08F02C5D4B85F99C578AC133990A8FCA75etsumd1etsuedu_" Date: Sun, 29 Dec 2013 17:56:38 +0000 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED*|*mail.etsu.edu] --_000_1F341F08F02C5D4B85F99C578AC133990A8FCA75etsumd1etsuedu_ Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Louanas: This error is coming early in the execution, when trying to read your inp= ut information. Most likely there is a typo in the input file like a missp= elled word, or no black line at the end of the input file. If you can't fi= nd the error, enclose the entire file for inspection. Regards, Dave Close. > From: owner-chemistry+closed=3D=3Detsu.edu!^!ccl.net [mailto:owner-chemistry+= closed=3D=3Detsu.edu!^!ccl.net] On Behalf Of hanane Louanas hananelouanas~!~y= ahoo.fr Sent: Sunday, December 29, 2013 5:50 AM To: Close, David M. Subject: CCL: Error l301.exe Dear Sir/Madam During running a job to calculate "opt rb3lyp/6-311++g guess=3Dsave pop=3D(= nbo,savenbo,full)" I faced this error message: Error termination via Lnk1e in C:\G09W\l301.exe at Wed Dec 25 14:50:21 2013= . Job cpu time: 0 days 0 hours 0 minutes 0.0 seconds. File lengths (MBytes): RWF=3D 5 Int=3D 0 D2E=3D 0 Chk=3D = 1 Scr=3D 1 Could you help me please how I could solve this problem. Best regards, ***************************************************** LOUANAS Hanane Laboratoire de Thermodynamique et Mod=E9lisation Mol=E9culaire , Facult=E9 de Chimie, USTHB , BP El Alia , Bab Ezzouar , Alger, Algerie Tel:021 24 79 50 Poste:977 Fax:021 24 73 11 ***************************************************** --_000_1F341F08F02C5D4B85F99C578AC133990A8FCA75etsumd1etsuedu_ Content-Type: text/html; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable

Louanas:

This error is comi= ng early in the execution, when trying to read your input information. = ; Most likely there is a typo in the input file like a misspelled word, or no black line at the end of the input file. If you can̵= 7;t find the error, enclose the entire file for inspection.

Regards, Dave Clos= e.

<= /p>

From: owner-ch= emistry+closed=3D=3Detsu.edu!^!ccl.net [mailto:owner-chemistry+closed= =3D=3Detsu.edu!^!ccl.net] On Behalf Of hanane Louanas hananelouanas~!~yahoo.fr
Sent: Sunday, December 29, 2013 5:50 AM
To: Close, David M.
Subject: CCL: Error l301.exe

Dear Sir/Madam

During = running a job to calculate "opt rb3lyp/6-311++g guess=3Dsave p= op=3D(nbo,savenbo,full)" I faced this error message:

&n= bsp;

Error t= ermination via Lnk1e in C:\G09W\l301.exe at Wed Dec 25 14:50:21 2013.<= /o:p>

J= ob cpu time: 0 days 0 hours 0 minutes 0.0 seconds.<= o:p>

F= ile lengths (MBytes): RWF=3D 5 Int=3D &nbs= p; 0 D2E=3D 0 Chk=3D 1 Scr=3D= 1

Could you help me please= how I could solve this problem.

Best regards,

*******************= **********************************
LOUANAS Hanane
Laboratoire de Thermodynamique et Mod=E9lisation Mol=E9culaire
, Facult=E9 de Chimie, USTHB , BP El Alia , Bab Ezzouar , Alger, Algerie Tel:021 24 79 50
Poste:977
Fax:021 24 73 11
*****************************************************

--_000_1F341F08F02C5D4B85F99C578AC133990A8FCA75etsumd1etsuedu_-- From owner-chemistry@ccl.net Sun Dec 29 16:57:01 2013 From: "Morteza Waskasi m.moghimi.w\a/gmail.com" To: CCL Subject: CCL:G: First spin contaminant - ump2/dgdzvp Message-Id: <-49486-131229165334-2113-ggSUbLwqKNnxTUQE7yTpPQ(0)server.ccl.net> X-Original-From: "Morteza Waskasi" Date: Sun, 29 Dec 2013 16:53:32 -0500 Sent to CCL by: "Morteza Waskasi" [m.moghimi.w(a)gmail.com] Dear all, I want to optimize a structure which contains Ru (charge 2 and multiplicity 3)by ump2/dgdzvp and because of the following error I cannot do it. =================================================== Error on total polarization charges = 0.01799 >>>>>>>>>> Convergence criterion not met. SCF Done: E(UHF) = -5897.10318157 A.U. after 129 cycles Convg = 0.1112D-05 -V/T = 2.0029 = 0.0000 = 0.0000 = 1.0000 = 2.0479 S= 1.0159 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 2.0479, after 2.0013 Convergence failure -- run terminated. Error termination via Lnk1e in /opt/apps/gaussian/09/g09/l502.exe at Sun Dec 15 20:40:05 2013. Job cpu time: 0 days 18 hours 1 minutes 47.8 seconds. File lengths (MBytes): RWF= 437 Int= 0 D2E= 0 Chk= 8 Scr= 1 ====================================================== Do you have any suggestion to overcome this problem? Thanks in advance Morteza