From chemistry-request /at\ccl.net Fri Jun 18 14:21:57 2004 Received: from celebris04.cetem.gov.br (correio.cetem.gov.br [200.20.105.10]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i5IJLtlM018736 for ; Fri, 18 Jun 2004 14:21:56 -0500 Received: by correio.cetem.gov.br with Internet Mail Service (5.5.2653.19) id ; Fri, 18 Jun 2004 16:24:54 -0300 Message-ID: From: Ian Hovell To: "'chemistry'" Subject: CCL: Freq calculation error in G03 Date: Fri, 18 Jun 2004 16:24:53 -0300 MIME-Version: 1.0 X-Mailer: Internet Mail Service (5.5.2653.19) Content-Type: text/plain; charset="iso-8859-1" X-Spam-Status: No, hits=0.0 required=7.5 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 Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id i5IJLvlM018744 Dear CCLers, I have carried out the following frequency calculation in G98w without problems. But on using G03 on the same computer I get the following error. Any suggestions would be extremely welcome and a summary of the replies will appear. The molecule is optimised and a frequency calculation is performed and then repeated in a second job which scales the frequencies at 298K The 2 lines I use to perform this second job are:- # freq=(noraman,readiso,readfc) ub3lyp/6-31+g(d) geom=Allcheck 298.15 1.0 0.9806 end of job file The edited result from G03 is shown below. Recover connectivity data from disk. WANTED A FLOATING POINT NUMBER AS INPUT. FOUND A STRING AS INPUT. Atom number 3, atomic number 1: [1] ? Error termination via Lnk1e Ian Hovell - Ph.D. NUCLEO DE MODELAGEM MOLECULAR-NMM Centro de Tecnologia Mineral - CETEM Ministerio da Cijncia e da Tecnologia- MCT Avenida Ipj, No 900 - Cidade Universitaria Ilha do Fundco Rio de Janeiro RJ Brasil CEP 21941-590 tel 00 55 (xx) 3865 7344 ou 3865 - 7216 Fax 00 55 (xx) 22602837 ou 2290-4286 e-mail hovell=at=cetem.gov.br