From chemistry-request@ccl.net Fri Jun 11 07:53:15 2004 Received: from PHSEXCHICI.MGH.HARVARD.EDU (phsexchici.mgh.harvard.edu [132.183.126.51]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i5BCrFK9030439 for ; Fri, 11 Jun 2004 07:53:15 -0500 Received: from manelquerol ([132.183.120.121]) by PHSEXCHICI.MGH.HARVARD.EDU with SMTP (Microsoft Exchange Internet Mail Service Version 5.5.2657.72) id M2S837CZ; Fri, 11 Jun 2004 08:57:20 -0400 MIME-Version: 1.0 Message-Id: <40C9AC24.000007.03748@MANELQUEROL> Date: Fri, 11 Jun 2004 08:57:08 -0400 (Eastern Daylight Time) Content-Type: Text/Plain; charset="iso-8859-1" X-Mailer: IncrediMail (3001488) From: "manel/partners" To: Subject: visualize X-FID: PLAINTXT-NONE-0000-0000-000000000000 Content-Transfer-Encoding: 7bit X-Priority: 3 X-Spam-Status: No, hits=3.0 required=7.5 tests=NO_RDNS2 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi!!!!!! I am trying to download Visualize to work with Gamess and I can not > find it anywhere. Could you tell me where can I get it from? > Thanks > manel > ********************************************** Manel Querol Sans PhD Massachusetts General Hospital Center for Molecular Imaging Research Bldg 149, 13th Street, 5406 Charlestown, MA 02129-2060 Telf: (001)-6177265788 (lab) (001)-6177267706 (office) (001)-6177265708 (FAX) (001)-6172669669 (home) manelquerol~at~hotmail.com mquerolsans~at~partners.org ********************************************** From chemistry-request@ccl.net Fri Jun 11 04:05:20 2004 Received: from maya.uab.es (maya.uab.es [158.109.0.6]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i5B95IK9022930 for ; Fri, 11 Jun 2004 04:05:18 -0500 Received: from CONVERSION-DAEMON.maya.uab.es by maya.uab.es (PMDF V6.2-X20 #30859) id <0HZ500D0100VOO~at~maya.uab.es> for chemistry~at~ccl.net; Fri, 11 Jun 2004 11:07:43 +0200 (MEST) Received: from klingon.uab.es (klingon.uab.es [158.109.14.5]) by maya.uab.es (PMDF V6.2-X20 #30859) with ESMTP id <0HZ500M5E00UZZ~at~maya.uab.es> for chemistry~at~ccl.net; Fri, 11 Jun 2004 11:07:42 +0200 (MEST) Received: from astult.qf.uab.es ([158.109.14.42] helo=klingon.uab.es) by klingon.uab.es with esmtp (Exim 4.30) id 1BYhkM-00009X-A7 for chemistry~at~ccl.net; Fri, 11 Jun 2004 10:50:46 +0200 Date: Wed, 11 Jun 2003 11:09:54 +0200 From: Marc Noguera Julian Subject: cooling needs To: CCL Message-id: <3EE6F1E2.5020003~at~klingon.uab.es> MIME-version: 1.0 Content-type: text/plain; format=flowed; charset=us-ascii Content-transfer-encoding: 7BIT X-Accept-Language: en-us, en User-Agent: Mozilla/5.0 (X11; U; Linux i686; en-US; rv:1.6) Gecko/20040113 X-Spam-Status: No, hits=1.2 required=7.5 tests=DATE_IN_PAST_96_XX autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi all, I need to stablish some kind fo relation between number of PC's running and the cooling needed for them (number of frigories). Can anyone help Thanks in advance Marc --------------------------- Marc Noguera Julian Thcnic Especialista de Suport a la Recerca Qummica Fisica, Universitat Autrnoma de Barcelona. Tlf: 00-34-935812173 Fax: 00-34-935812920 e-mail: marc~at~klingon.uab.es --------------------------------------- From chemistry-request@ccl.net Fri Jun 11 14:06:27 2004 Received: from mercury.ccmr.cornell.edu (mercury.ccmr.cornell.edu [128.84.231.97]) by server.ccl.net (8.12.8/8.12.8) with ESMTP id i5BJ6QK9008577 for ; Fri, 11 Jun 2004 14:06:26 -0500 Received: from kili.ccmr.cornell.edu (kili.ccmr.cornell.edu [128.84.241.146]) by mercury.ccmr.cornell.edu (8.12.10/8.12.10) with ESMTP id i5BJAXAV008354 for ; Fri, 11 Jun 2004 15:10:33 -0400 Received: from localhost (cc236@localhost) by kili.ccmr.cornell.edu (8.12.10/8.12.10) with ESMTP id i5BJAWRr016528 for ; Fri, 11 Jun 2004 15:10:32 -0400 Date: Fri, 11 Jun 2004 15:10:31 -0400 (EDT) From: Connie Chang To: chemistry.-at-.ccl.net Subject: CCL: Help with Gaussian error message Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII X-Virus-Scanned: clamd / ClamAV version 0.70, clamav-milter version 0.70j X-Spam-Status: No, hits=2.5 required=7.5 tests=FROM_ENDS_IN_NUMS, IMPRONONCABLE_1 autolearn=no version=2.61 X-Spam-Checker-Version: SpamAssassin 2.61 (1.212.2.1-2003-12-09-exp) on servernd.ccl.net Hi -- I'm doing a (what I thought was simple) test job of benzene using B3LYP and the 6-31G* basis set. The neutral case completed without a problem. But when I put a charge on it, the job terminated with the following error message that I hadn't seen before: No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Fri Jun 11 14:36:46 2004, MaxMem= 6291456 cpu: 1.0 (Enter C:\g03w\l9999.exe) BOOKS ARE LIGHTHOUSES ERECTED IN THE GREAT SEA OF TIME. -- E.P.WHIPPLE Error termination request processed by link 9999. Error termination via Lnk1e in C:\g03w\l9999.exe at Fri Jun 11 14:36:47 2004. Job cpu time: 0 days 1 hours 44 minutes 9.0 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 5 Scr= 1 I don't understand what's going on. Could this have something to do with the fact that Gaussian gave up on the optimization? Gaussian had gotten the RMS Displacement and the Maximum Displacement to converge, but not the RMS and Maximum Force. It stopped the optimization because the max number of steps had been reached. Any insight would be very helpful. Thanks! Connie Chang