From owner-chemistry@ccl.net Wed Oct 5 11:53:00 2005 From: "Terry Frankcombe T.Frankcombe : chem.leidenuniv.nl" To: CCL Subject: CCL: W:help with job termination Message-Id: <-29492-051005050938-3135-3Nj2zZwvCfCCfgRczsR8PQ%%server.ccl.net> X-Original-From: Terry Frankcombe Content-Type: text/plain; charset=us-ascii Date: Wed, 05 Oct 2005 11:09:19 +0200 Mime-Version: 1.0 Sent to CCL by: Terry Frankcombe [T.Frankcombe],[chem.leidenuniv.nl] > > Sent to CCL by: "Ayorinde S Hassan" [ayo_hassan]|[yahoo.com] > I would like some help with a job am running. The job terminates with the fol lowing message: "The electronic state of the initial guess is 4-A. > of initial guess= 3.7500 > Defaulting to unpruned grid for atomic number 66. > Gradient too large for Newton-Raphson or scaled steepest descent -- > use steepest descent instead. > Erroneous write. write 23584 instead of 80000. > fd = 5" I would appreciate any help or suggestion . Ayorinde Assuming you're talking about Gaussian (a rather big assumption), this error typically means you are beyond your scratch capabilities. So either your scratch space is full/broken or your RWF is bigger than the OS limit (often 2 or 16 GB). In the latter case try MaxDisk or splitting your RWF into size-limited chunks. -- Dr Terry Frankcombe LIC / Theoretical Chemistry University of Leiden Postbus 9502, 2300 RA Leiden, The Netherlands Ph. +31 71 527 4533 Fax +31 71 527 4397