From chemistry-request@ccl.net Mon Jun 27 13:34:46 2005 Received: from smtpgw.sud-chemieinc.com (smtpgw.sud-chemieinc.com [208.23.162.5]) by server.ccl.net (8.13.1/8.13.1) with ESMTP id j5RHYfjH022755 for >ccl.net>; Mon, 27 Jun 2005 13:34:41 -0400 Received: from localhost (localhost.localdomain [127.0.0.1]) by localhost.sud-chemieinc.com (Postfix) with ESMTP id 971663240D7 for >ccl.net>; Mon, 27 Jun 2005 13:19:54 -0400 (EDT) Received: from smtpgw.sud-chemieinc.com ([127.0.0.1]) by localhost (smtpgw.sud-chemieinc.com [127.0.0.1]) (amavisd-new, port 10024) with ESMTP id 26721-07 for >ccl.net>; Mon, 27 Jun 2005 13:19:53 -0400 (EDT) Received: from srvkyec1.americas.sc-world.com (srvkyec1.americas.sc-world.com [10.16.100.11]) by smtpgw.sud-chemieinc.com (Postfix) with ESMTP id 12BAF324078 for >ccl.net>; Mon, 27 Jun 2005 13:19:53 -0400 (EDT) Received: from srvkyem1.americas.sc-world.com ([10.16.100.68]) by srvkyec1.americas.sc-world.com with Microsoft SMTPSVC(5.0.2195.6713); Mon, 27 Jun 2005 13:34:02 -0400 content-class: urn:content-classes:message MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" X-MimeOLE: Produced By Microsoft Exchange V6.0.6556.0 Subject: RE: problem with geometry optimization on G03 Date: Mon, 27 Jun 2005 13:33:59 -0400 Message-ID: <9DD56492790889439F731F5BD6DACA0007D78B29<>srvkyem1.americas.sc-world.com> X-MS-Has-Attach: X-MS-TNEF-Correlator: Thread-Topic: problem with geometry optimization on G03 Thread-Index: AcV3z+EHW4DhUijRSBS0hrLGc85XUADbarGg From: "Shobe, David" >sud-chemieinc.com> To: >ccl.net> X-OriginalArrivalTime: 27 Jun 2005 17:34:02.0898 (UTC) FILETIME=[68F4A720:01C57B3E] X-Spam-Status: No, score=0.0 required=5.0 tests=none autolearn=failed version=3.0.4 X-Spam-Checker-Version: SpamAssassin 3.0.4 (2005-06-05) on server.ccl.net Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id j5RHYkjH022760 I use the iop(2/16=3) to prevent this. That way you don't lose orbital symmetry information as you would with nosymm. Note that sometimes the "Omega" message occurs not because the point group has changed but because Gaussian has for whatever reason decided to change the direction of the x, y, or z axes. --David Shobe, Ph.D., M.L.S. S|d-Chemie, Inc. phone (502) 634-7409 fax (502) 634-7724 Don't bother flaming me: I'm behind a firewall. -----Original Message----- From: Computational Chemistry List [mailto:chemistry-request<>ccl.net] On Behalf Of Joslyn Y Kravitz Sent: Wednesday, June 22, 2005 3:13 PM To: chemistry<>ccl.net Subject: CCL:problem with geometry optimization on G03 Hello, You might try the NoSymmetry key word. This prevents Gaussian from assuming a certain symmetry for the molecule or placing it into the standard orientaion. Joslyn Kravitz On Wed, 22 Jun 2005, Ricardo Oliveira wrote: > Dear all, > > I have been doing optimization of silver and copper open shell > complexes using DFT(b3lyp), and I often get the following error > message: > > > > Stoichiometry C20H20CuN4(2+,2) > Framework group > D2H[O(Cu),C2(HCN.NCH),C2'(HCN.NCH),SG(C8H8),SG"(C8H8)] > Deg. of freedom 22 > Full point group D2H NOp 8 > Omega: Change in point group or standard orientation. > > Old FWG=D02H > [O(Cu1),C2(H1C1N1.N1C1H1),C2'(H1C1N1.N1C1H1),SG'(C8H8),SG"(C8H8) > New FWG=D02H > [O(Cu1),C2(H1C1N1.N1C1H1),C2'(H1C1N1.N1C1H1),SG(C8H8),SG"(C8H8)] > Error termination via Lnk1e in > /usr/local/g03/l202.exe at Wed Jun 15 13:48:21 2005. > Job cpu time: 0 days 0 hours 25 minutes 6.9 seconds. > File lengths (MBytes): RWF= 188 Int= 0 D2E= > 0 Chk= 22 Scr= 1 > > Does anyone know how to avoid this? > > Thanks > > Ricardo O Esplugas > Chemistry Dept > Sussex University > UK > > > > > ____________________________________________________ > Yahoo! Sports > Rekindle the Rivalries. Sign up for Fantasy Football > http://football.fantasysports.yahoo.com > > > > Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST<>ccl.net > HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs > > use the Web based form from CCL Home Page > > > > > > > > -= This is automatically added to each message by the mailing script =- To send e-mail to subscribers of CCL put the string CCL: on your Subject: line and send your message to: CHEMISTRY<>ccl.net Send your subscription/unsubscription requests to: CHEMISTRY-REQUEST<>ccl.net HOME Page: http://www.ccl.net | Jobs Page: http://www.ccl.net/jobs If your is mail bouncing from ccl.net domain due to spam filters, please use the Web based form from CCL Home Page -+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+-+