From owner-chemistry@ccl.net Thu Dec 30 17:05:00 2010 From: "Brian Salter-Duke b_duke===bigpond.net.au" To: CCL Subject: CCL:G: Gaussian trouble optimising Ru complex. Message-Id: <-43472-101230165430-9149-TW8n5tYSVirULjlvc+WWDA_._server.ccl.net> X-Original-From: Brian Salter-Duke Content-Disposition: inline Content-Type: text/plain; charset=us-ascii Date: Fri, 31 Dec 2010 08:51:17 +1100 MIME-Version: 1.0 Sent to CCL by: Brian Salter-Duke [b_duke-.-bigpond.net.au] On Thu, Dec 30, 2010 at 04:30:08PM -0500, jacqueline cawthray jcawth01]_[gmail.com wrote: > > Sent to CCL by: "jacqueline cawthray" [jcawth01() gmail.com] > Hi > I am having trouble optimising a Ru complex in Gaussian. The job runs for > quite sometime before crashing. I have included the input and output error > below. As I am not even clear what the actual error is, I'm not sure where to > start. I did try to restart the job but it failed also. If anyone can suggest > anything, it would be greatly appreciated. Check your atom data. It looks as if you may have two atoms at the same place - see the zero eigenvalue. Brian. > %chk=RuL1.chk > %mem=1600MB > %nproc=2 > #p gfprint gfinput iop(6/7=3) > # opt b3lyp/Gen Pseudo=read geom=connectivity > > L1 > > 0 1 > Ru > P 1 B1 > P 1 B2 2 A1 > O 1 B3 2 A2 3 > D1 > C 2 B4 1 A3 3 > D2 > C 4 B5 1 A4 2 > D3 > C > > etc etc > > 102 104 1.5 106 1.0 > 103 > 104 107 1.0 > 105 > 106 > 107 > > C O N H Cl P 0 > 6-31+G(d,p) > **** > Ru 0 > LANL2DZ > **** > > Ru 0 > LANL2DZ > > > OUTPUT > > Cartesian Forces: Max 0.036181262 RMS 0.004409587 > Leave Link 716 at Fri Nov 19 17:00:33 2010, MaxMem= 157286400 cpu: > 0.3 > (Enter /global/scratch/software/gaussian/g09/l103.exe) > > GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad > Berny optimization. > Using GEDIIS/GDIIS optimizer. > Eigenvalue 315 is 0.00D+00 should be greater than 0.000001 > Eigenvector: > A135 A194 A193 D15 D43 > 1 0.83652 -0.40474 -0.28226 -0.13656 -0.13628 > D16 D17 D13 D14 D41 > 1 0.05988 0.05530 0.05252 0.04346 0.04002 > NTrRot= -1 NTRed= 614 NAtoms= 107 NSkip= 299 IsLin=F > Error in internal coordinate system. > Error termination via Lnk1e in > /global/scratch/software/gaussian/g09/l103.exe at Fri Nov 19 17:00:34 2010. > Job cpu time: 13 days 19 hours 31 minutes 59.8 seconds.> -- Brian Salter-Duke (Brian Duke) 626 Melbourne Rd, Spotswood, VIC, 3015, Australia. Email: b_duke]~[bigpond.net.au Phone: 03-93992847 Web: http://www.salter-duke.bigpondhosting.com/brian/index.htm