From owner-chemistry@ccl.net Sat Sep 16 14:09:00 2006 From: "Adil R Zhugralin zhugrali^^bc.edu" To: CCL Subject: CCL:G: converging ru-carbene in G03 (terminates via Lnk1e l1101.exe) Message-Id: <-32555-060916122037-12736-lxfzsBx4JtvRvjHsYVeXDg_-_server.ccl.net> X-Original-From: "Adil R Zhugralin" Date: Sat, 16 Sep 2006 12:20:36 -0400 Sent to CCL by: "Adil R Zhugralin" [zhugrali[-]bc.edu] Dear CCL'ers, I am trying to converge Ru-carbene complex in Gaussian 03 (and i'm just trying to get a rough guess first, which i'm going to use for higher level calculations). My route section (the rest of input file is omitted; there are 97 atoms) is as follows: b3lyp/3-21g opt=calcfc scf=qc geom=connectivity title card molecular specification The end of the .log file is as follows: PrismC: NFx= 2048 NFxT= 6 NFxU= 3. PrismC: NFx= 2048 NFxT= 6 NFxU= 3. LinEq1: Iter= 17 NonCon= 0 RMS=3.94D-11 Max=3.61D-09 Linear equations converged to 4.477D-10 4.477D-09 after 17 iterations. SCF Done: E(UB+HF-LYP) = -13416.7943328 a.u. after 79 cycles Convg = 0.9823D-06 1003 Fock formations. S**2 = 0.0000 -V/T = 2.0041 Annihilation of the first spin contaminant: S**2 before annihilation 0.0000, after 0.0000 Range of M.O.s used for correlation: 1 632 NBasis= 632 NAE= 229 NBE= 229 NFC= 0 NFV= 0 NROrb= 632 NOA= 229 NOB= 229 NVA= 403 NVB= 403 **** Warning!!: The largest alpha MO coefficient is 0.20880319D+02 **** Warning!!: The largest beta MO coefficient is 0.20880319D+02 LenN2 allocation error 2 in ClcS2A. Error termination via Lnk1e in /usr/local/gaussian/g03/l1101.exe at Thu Sep 14 18:37:22 2006. Job cpu time: 5 days 23 hours 37 minutes 14.4 seconds. File lengths (MBytes): RWF= 999 Int= 0 D2E= 0 Chk= 13 Scr= 1 I really don't know how to fix this problem (according to gaussian manual l1101.exe computes derivatives of 1-e integrals). I would appreciate it if someone could explain what to do in this case (I started using gaussian only recently). From owner-chemistry@ccl.net Sat Sep 16 14:44:00 2006 From: "Daniil Bratashov dn2010:_:gmail.com" To: CCL Subject: CCL: Mopac on Linux using g77 Message-Id: <-32556-060916003356-2773-tatV8gHZNRGipFY09pUyTA _ server.ccl.net> X-Original-From: Daniil Bratashov Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=US-ASCII Date: Sat, 16 Sep 2006 07:51:59 +0400 Mime-Version: 1.0 Sent to CCL by: Daniil Bratashov [dn2010:-:gmail.com] On Thu, 14 Sep 2006 17:16:26 -0400 "Rick Muller rpmuller{=}gmail.com" wrote: > I'm having all kinds of difficulties getting mopac7 to work on linux > using g77. I simply cannot get the test cases to work properly. Has > anyone gotten this to work? If so, did you have to do anything > special to make it work? AFAIK default build mechanism don't uses g77, it uses f2c and gcc instead. I did nothing special, first I have installed f2c to my slackware system, then I downloaded latest version from http://www.uku.fi/~thassine/projects/download/mopac7-1.11.tar.gz ./configure --prefix=/usr --disable-static make checkinstall WBR, Daniil Bratashov. From owner-chemistry@ccl.net Sat Sep 16 15:36:00 2006 From: "C. Garoufalis garoufal##physics.upatras.gr" To: CCL Subject: CCL:G: z-matrix input for C70 > > > Message-Id: <-32557-060916124748-14098-jDQMNZPhiE960rJj+/LH7w ~~ server.ccl.net> X-Original-From: "C. Garoufalis" Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=ISO-8859-1; format=flowed Date: Sat, 16 Sep 2006 18:47:37 +0300 MIME-Version: 1.0 Sent to CCL by: "C. Garoufalis" [garoufal],[physics.upatras.gr] besides using the symm=loose command in the gaussian input you can also adjust the thresholds for the symmetry determination with the two following IOPs: iop(2/17=xx), iop(2/18=xx) the smaller xx is, the looser criteria for distance and angle determination are used For example iop(2/17=2) iop(2/18=2) introduces looser criteria than symm=loose Michael E Miller mill%pica.army.mil wrote: > Sent to CCL by: "Michael E Miller" [mill],[pica.army.mil] > I have created a z-matrix for the C70 fullerene (based on a C60) for processing in gaussian 03 to run a single point energy calculation. The C60 runs perfectly, but I can not get the C70 to run properly. The z-matrix must be in error, because the Gaussian .log file is indicating a Cs symmetry, but it should be D5h. Does anyone have a z-matrix created for the C70? > > Thank you. > > mill]![pica.army.mil> > > > > > -- ------------------------------------------------- Dr. Christos S. Garoufalis Dept. of Physics, Univ. of Patras, Greece email: garoufal-$-physics.upatras.gr Tel. +30 2610 997729 -------------------------------------------------