From owner-chemistry@ccl.net Wed Sep 3 06:23:00 2014 From: "Fco. Javier Modrego modrego^unizar.es" To: CCL Subject: CCL:G: Error in Gaussian 09 optimization Message-Id: <-50470-140903055116-9150-lh9FDXCUFRGoU9H75lzgPA(a)server.ccl.net> X-Original-From: "Fco. Javier Modrego" Content-Transfer-Encoding: 8bit Content-Type: text/plain; charset=iso-8859-1 Date: Wed, 3 Sep 2014 11:51:06 +0200 Mime-Version: 1.0 (Apple Message framework v1085) Sent to CCL by: "Fco. Javier Modrego" [modrego*o*unizar.es] El 28/08/2014, a las 11:06, Ahmad Ziaee ahmad.ziaee(~)ul.ie escribió: It seems you have some linear bends around the 3-5-6 angle. You can try several options: You can kill all the dihedrals related to the 3-6-5 angle or make an explicit definition of the linear bends involved. A simpler option is to restart the optimization at point it has stopped reading the current geometry and forcing Gaussian to rebuild the set of red. internals using geom=(checkpoint,newdefinition) I hope this can help F.J. Modrego > > Sent to CCL by: "Ahmad Ziaee" [ahmad.ziaee*_*ul.ie] > Hi all, > I want to do the below optimization process: .... > Berny optimization. > Using GEDIIS/GDIIS optimizer. > Bend failed for angle 3 - 6 - 5 > Tors failed for dihedral 7 - 3 - 6 - 5 > Tors failed for dihedral 4 - 5 - 6 - 3 > Tors failed for dihedral 21 - 5 - 6 - 3 > FormBX had a problem. > Error termination via Lnk1e in /ichec/packages/gaussian/09d01/l103.exe at > Wed Aug 27 23:51:19 2014. > Job cpu time: 5 days 21 hours 58 minutes 55.8 seconds. > Dr. F.J. Modrego Department of Inorganic Chemistry Facultad de Ciencias University of Zaragoza 50009 ZARAGOZA SPAIN Tel <34>-976-762288 Fax <34>-976-761187 E-mail: modrego]_[unizar.es