From chemistry-request*- at -*ccl.net Thu Jan 8 17:55:48 2004 Received: from mta1.appstate.edu (mailhub.appstate.edu [152.10.1.150]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i08MtGX9002746 for >ccl.net>; Thu, 8 Jan 2004 17:55:17 -0500 Received: from ws2.appstate.edu (ws2.appstate.edu [152.10.1.41]) by mta1.appstate.edu (8.12.8/8.12.8) with ESMTP id i08MocpH011197 for >ccl.net>; Thu, 8 Jan 2004 17:50:38 -0500 Received: from kohn.appstate.edu (cohn.chem.appstate.edu [152.10.114.100]) by appstate.edu (PMDF V6.2-X17 #30685) with ESMTP id <01L55Y3F1YBAAKULPQ<>appstate.edu> for CHEMISTRY<>ccl.net; Thu, 08 Jan 2004 17:50:37 -0400 (EDT) Date: Thu, 08 Jan 2004 17:50:39 -0500 From: Steve Williams >appstate.edu> Subject: CCL: archive section of gaussian output file X-Sender: willsd<>imap.appstate.edu To: CHEMISTRY<>ccl.net Message-id: <5.1.0.14.0.20040108174008.02840e98<>imap.appstate.edu> MIME-version: 1.0 X-Mailer: QUALCOMM Windows Eudora Version 5.1 Content-type: text/plain; format=flowed; charset=us-ascii X-MailScanner-Information: Please contact the Helpdesk *- at -* 6266 for more information X-MailScanner-ASU-mta1: Found to be clean X-MailScanner-SpamCheck: not spam, SpamAssassin (score=0, required 7) X-Spam-Status: No, hits=0.0 required=7.0 tests=none version=2.55 X-Spam-Checker-Version: SpamAssassin 2.55 (1.174.2.19-2003-05-19-exp) I am sure that someone out there can answer this question but I cannot recall it being asked in the past 12 or so years I've been on CCL: I need the equivalent of high precision vibrational mode data from g98 and g03 calculation that I have already run (some of the mp2 freq=raman took quite a long time), but I foolishly did not always specify freq=hpmodes in the route line. Had I done so, the required displacements (with more than 2 digits of precision) would be nicely labeled in the output files.... I think that this information is included in the archive section (since I think this is where gaussview gets its information) at the end of the out put file, but I am not sure how it is formatted there, nor where it is located. Can anyone help? I have included a typical archive section. (Apologies in advance for including a large lump of nearly incomprehensible text....) 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