CCL:G: problem with PCM in g03



 Sent to CCL by: "Mariusz Radon" [mariusz.radon#gmail.com]
 Hi, in my last mail input and output included met some problems with
 format conversions. Here is a plain-text version -- hope will be more
 readable this time:)
 INPUT:
 #P B3LYP/Gen UHF SCF=(Fermi,Sleazy) SCRF(PCM,Solvent=H2O) Guess=Read
 #Integral(Grid=SG1)
 #P GFINPUT IOP(6/7=3) Symmetry(PG=Cs,Follow) Opt(loose)
 OUTPUT:
   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=   27.
                         Tesserae with average area of 0.200 Ang**2.
   1st derivatives      : Analytical V*U(x)*V algorithm (CHGder, D1EAlg=0).
                         Cavity 1st derivative terms included.
   Solvent              : Water, Eps=  78.390000.
  ------------------------------------------------------------------------------
  Using symmetry in molecular cavity generation.
   AdVTs1: ISph=  281 is engulfed by JSph=  284 but Ae(  281) is not yet zero!
   Error termination via Lnk1e in /usr/local/g03/l301.exe at Thu Feb 23
 23:54:12 2006.
   Job cpu time:  0 days  7 hours  6 minutes 27.8 seconds.
   File lengths (MBytes):  RWF=    674 Int=      0 D2E=      0 Chk=
 23 Scr=      1
 Anyway, what is the reason of the crash? Any ideas appreciated.
 --
 Mariusz Rado\'n
 e-mail: mradon/at/chemia.uj.edu.pl
 e-mail & im: mariusz.radon/at/gmail.com