CCL:G: Convergence failure -- run terminated



 Sent to CCL by: Herbert Fruchtl [herbert.fruchtl|a|st-andrews.ac.uk]
 
Please don't post complete output files here. A few thousand people get it into their mailbox. A few lines before the actual error message together with some information on the type of calculation are usually enough.
 
Your SCF doesn't converge. Since it is a geometry optimization and it converged in previous steps, it is probably not due to an unreasonable geometry. Try SCF=XQC. This should switch to a more reliable (but slower) convergence mechanism if necessary.
 
Is there a reason for using opt=z-matrix? The default redundant internal coordinates are nearly always better.
   Herbert
 saif ullah sullah * ruc.dk wrote:
 
 Sent to CCL by: "saif  ullah" [sullah[a]ruc.dk]
 Hi All,
 
First I would like to introduce my self. My name is Saifullah and I am a new subscriber to CCL and also just new one to computational business. I am trying to optimized z-matrix for a part of protein using gaussian 03. My input job is going stuck with the following termination message. Annihilation of the first spin contaminant:
  S**2 before annihilation     0.7513,   after     0.7500
  Convergence failure -- run terminated.
  Error termination via Lnk1e in /net/node0/g03/l502.exe at Thu Dec  6 19:12:21
 2007.
 
Please have a look on the out put file
 --
 Herbert Fruchtl
 EaStCHEM Fellow
 School of Chemistry
 University of St Andrews