From chemistry-request@ccl.net Tue Mar 9 11:21:53 2004 Received: from intranet.anorg.chemie.tu-muenchen.de (intranet.anorg.chemie.tu-muenchen.de [129.187.117.222]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i29GLnjs003024 for ; Tue, 9 Mar 2004 11:21:50 -0500 Received: from mail.anorg.chemie.tu-muenchen.de (localhost [127.0.0.1]) by intranet.anorg.chemie.tu-muenchen.de (8.11.6/8.11.6/SuSE Linux 0.5) with SMTP id i29HNrx15102 for ; Tue, 9 Mar 2004 18:23:53 +0100 From: Alexander Zeller Received: from 129.187.245.59 (SquirrelMail authenticated user zeller) by intranet.anorg.chemie.tu-muenchen.de with HTTP; Tue, 9 Mar 2004 18:23:53 +0100 (CET) Message-ID: <1126.129.187.245.59.1078853033.squirrel{at}intranet.anorg.chemie.tu-muenchen.de> Date: Tue, 9 Mar 2004 18:23:53 +0100 (CET) Subject: Error in GAUSSIAN Freq Calculation To: X-Priority: 3 Importance: Normal X-MSMail-Priority: Normal X-Mailer: SquirrelMail (version 1.2.7) MIME-Version: 1.0 Content-Type: text/plain; charset=iso-8859-1 Content-Transfer-Encoding: 8bit X-Spam-Status: No, hits=0.0 required=7.0 tests=none autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Dear CCLers, I have a problem running a frequency calculation for a large molecule (130 atoms,B3LYP/6-31g* + pseudopotential for the metal center) with GAUSSIAN98 A.11 on a 64-bit Itanium2-system (4 processors). It stops with the following error: 405 vectors were produced by pass 0. AX will form 405 AO Fock derivatives at one time. 404 vectors were produced by pass 1. 402 vectors were produced by pass 2. Erroneous read. Read -1 instead of 2147929056. fd = 3 readwa-readm The problem seems to be the rwf-File, the calculation stops when GAUSSIAN attempts to access the rwf-File. As far as I know, there should be no limit for the size of the rwf-file on a 64-bit system. Also splitting the rwf-File in several files did not help. Does anyone have an idea what's the problem ? Are there any limits for pseudopotential calculations ? Thanks in advance Alexander Zeller (alexander.zeller{at}ch.tum.de) Department of Inorganic Chemistry Technical University Munich, Germany