CCL:G: PCM error termination Gaussian03



 Sent to CCL by: "Liu  Tao" [liutao_jlu|-|126.com]
 I do geometry optimizations on ~60 atom systems using B3LYP hybrid
 functionals on the lanl2dz basis set. I do gas phase optimizations without any
 problem, but when it comes to SCRF solvation (pcm), my jobs often
 crash, with error messages like:
  Polarizable Continuum Model (PCM)
  =================================
  Model                : PCM.
  Atomic radii         : UA0 (Simple United Atom Topological Model).
  Polarization charges : Total charges.
  Charge compensation  : None.
  Solution method      : Matrix inversion.
  Cavity               : GePol (RMin=0.200 OFac=0.890).
                         Default sphere list used, NSphG=   31.
                         Tesserae with average area of 0.200 Ang**2.
  Solvent              : Dichloromethane, Eps     =   8.930000
                                Eps(inf)=   2.020000
                                RSolv   =   2.270000 Ang.
  ------------------------------------------------------------------------------
  Using symmetry in molecular cavity generation.
  AdVTs1: ISph=  196 is engulfed by JSph=  201 but Ae(  196) is not yet zero!
  Error termination via Lnk1e in /usr/people/g03c02/g03/l301.exe at Mon Feb 27
 13:13:44 2006.
 What does this means?...How to get around it?
 Could you kindly help me to solve the problem?
 Many thanks!
   Tao Liu
 liutao_jlu-*-126.com