From chemistry-request@www.ccl.net Fri Feb 26 12:27:57 1999 Received: from MIT.EDU (PACIFIC-CARRIER-ANNEX.MIT.EDU [18.69.0.28]) by www.ccl.net (8.8.3/8.8.6/OSC/CCL 1.0) with SMTP id MAA18809 Fri, 26 Feb 1999 12:27:56 -0500 (EST) Received: from KFJ1-SGI.MIT.EDU by MIT.EDU with SMTP id AA29926; Fri, 26 Feb 99 12:28:33 EST Received: by kfj1-sgi.mit.edu (950413.SGI.8.6.12/4.7) id MAA10507; Fri, 26 Feb 1999 12:27:59 -0500 Message-Id: <199902261727.MAA10507@kfj1-sgi.mit.edu> To: chemistry@www.ccl.net Subject: HELP: G98 Freq job dies with segmentation fault Date: Fri, 26 Feb 1999 12:27:59 EST From: Vijay Gupta Hi ! I have a geometry optimization followed by a frequency job for a molecule which is close to linear. I am using Gaussian 98, Revision A.5 running on an HP workstation (HPUX 10.20). The job runs fine using G94. The same job using G98 optimizes the geometry but dies during the frequency calculations. I am using the internal redundant coordinates during geom opt. Since the geometry optimization proceeds without any problems, I assume that the geometry specification is not a problem. The frequency job calculates the frequencies and the partition functions and then mysteriously dies giving a "Segmentation Fault" error. The only difference I can see is that in G98 geom opt output, there are some extra angles which appear such as : A13 L(2,1,4,7,-1) 179.9891 estimate D2E/DX2 A14 L(2,1,4,7,-2) 180.0002 estimate D2E/DX2 The angle A14 get optimized to a value above 180 degrees and that might be causing the problem in the Frequency analysis. Does anybody know what the "L" stands for here? Has anybody else experienced similar problems? I sent an e-mail to Gaussian but have not received any reply. I will summarize all the replies for the list. Thanks Vijay Gupta ======================================================================== Vijay Gupta E-mail: vgupta@mit.edu Department of Chemical Engineering Massachusetts Institute of Technology Cambridge, MA 02139 ========================================================================