From chemistry-request@ccl.net Thu May 19 12:49:04 2005 Received: from spoetnik.kulnet.kuleuven.ac.be (spoetnik.kulnet.kuleuven.ac.be [134.58.240.46]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j4JGmwHL028987 for ; Thu, 19 May 2005 12:48:59 -0400 Received: from localhost (localhost [127.0.0.1]) by spoetnik.kulnet.kuleuven.ac.be (Postfix) with ESMTP id 1285E33EE7 for ; Thu, 19 May 2005 17:43:07 +0200 (CEST) Received: from antonius.kulnet.kuleuven.ac.be (antonius.kulnet.kuleuven.ac.be [134.58.240.73]) by spoetnik.kulnet.kuleuven.ac.be (Postfix) with ESMTP id 6DB6E33EF0 for ; Thu, 19 May 2005 17:43:06 +0200 (CEST) Received: from agr-ccc-splash.biw.kuleuven.be (dhcp-105-184.agr.kuleuven.ac.be [10.33.105.184]) by antonius.kulnet.kuleuven.ac.be (Postfix) with ESMTP id C17CA4C33C for ; Thu, 19 May 2005 17:43:05 +0200 (CEST) Message-Id: <6.2.1.2.2.20050519173852.039a4d70 -()- u0043641.kuleuven.be> X-Mailer: QUALCOMM Windows Eudora Version 6.2.1.2 Date: Thu, 19 May 2005 17:42:57 +0200 To: chemistry -()- ccl.net From: Eric Breynaert Subject: unichem/dgauss outputfile for TcO4- Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1"; format=flowed X-Virus-Scanned: by KULeuven Antivirus Cluster X-Spam-Status: No, score=0.1 required=5.0 tests=FORGED_RCVD_HELO autolearn=failed version=3.0.3 X-Spam-Checker-Version: SpamAssassin 3.0.3 (2005-04-27) on server.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id j4JGn4HL029001 Dear all, Could someone with access to unichem/dgauss provide me with the output files of an optimisation and frequency calculation of the pertechnetate anion. The following is an already optimised structure (gaussian03, ub3lyp/lanl2dz) in cartesian coordinates with charge -1, singlet Tc .000000 .000000 .000000 O 1.013637 1.013637 1.013637 O -1.013637 -1.013637 1.013637 O 1.013637 -1.013637 -1.013637 O -1.013637 1.013637 -1.013637 Thanks, Eric -- Eric Breynaert Labo voor Colloodchemie Kasteelpark Arenberg 23 B-3001 Leuven Tel: +3216321457 Fax: +3216321998