From owner-chemistry@ccl.net Mon Aug 25 08:54:02 2008 From: "Close, David M. CLOSED^-^mail.etsu.edu" To: CCL Subject: CCL:G: End of a frequency job Message-Id: <-37612-080825085221-8771-U+SVJjY7jCqa4B1UKx5tBw]*[server.ccl.net> X-Original-From: "Close, David M." Content-class: urn:content-classes:message Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="us-ascii" Date: Mon, 25 Aug 2008 08:52:06 -0400 MIME-Version: 1.0 Sent to CCL by: "Close, David M." [CLOSED,,mail.etsu.edu] Orlin: This is not right. The calculation found the input geometries in the geom=3Dcheckfile. But did it find the right checkfile? Check the geometry and make sure the energy at the end of the first scf cycle in the frequency agrees with the energy in the original optimization calculation. Also to speed up the scf calculation in the frequency job, you should use guess=3Dread. Also, we don't have your input file for = the optimization calculation. Is everything the same in both calculations? Regards, Dave Close. -----Original Message----- > From: owner-chemistry a ccl.net [mailto:owner-chemistry a ccl.net]=20 Sent: Monday, August 25, 2008 5:26 AM To: Close, David M. Subject: CCL:G: End of a frequency job Sent to CCL by: Orlin Blajiev [Orlin.Blajiev++vub.ac.be] Hi everybody, I ave a question about the Gaussian output. After the freq job was=20 written to the output the following appears just before the end: =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D Item Value Threshold Converged? Maximum Force 0.011836 0.000450 NO RMS Force 0.003572 0.000300 NO Maximum Displacement 0.195621 0.001800 NO RMS Displacement 0.037814 0.001200 NO Predicted change in Energy=3D-2.775552D-03 =20 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Test job not archived. 1\1\GINC-HYDRA18\Freq\UB3LYP\Gen\C2H2Ag12N3S2(2)\BLAJIEV\25-Aug-2008\0 \\# freq ub3lyp/Gen pop=3Dfull geom=3Dcheckpoint gfprint # scf=3D(cdiis = MaxC onventionalCycles=3D1000 maxcycle=3D1000) nosymm iop(7/33=3D1) # = charge=3Dchec kpoint = Pseudo=3Dcards\\0amtd\\0,2\Ag,-2.845453,2.096181,-0.064019\Ag,-0. 76016,2.494365,2.185292\Ag,-3.413304,-0.025746, =3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D=3D= =3D=3D=3D=3D=3D=3D=3D=3D=3D Why it is trying the optimization step again if the optimization was=20 succefuly completed already? Best regards, Orlin --=20 Orlin Blajiev Department Materials and Chemistry(MACH)/Research Group META Vrije Universiteit Brussel Pleinlaan 2 - B 1050 Brussels - Belgium tel: 32 2 6293538 (secr. 3255) fax: 32 2 6293200 mail: blajiev#,#vub.ac.be http://www.vub.ac.be/META -=3D This is automatically added to each message by the mailing script = =3D-http://www.ccl.net/cgi-bin/ccl/send_ccl_messageSubscribe/Unsubscribe:=20Job: http://www.ccl.net/jobs=20http://www.ccl.net/spammers.txt