CCL:G: Question for solvent field calcauation



 Sent to CCL by: "Sue  L" [chsue2004:+:yahoo.com]
 Hi,
 I run a cpcm (CH3CN) calculation in Gaussian 03 for a molecule with the D2d
 symmetry. However, the calculation terminated abnormally with the following
 error message.
 Using symmetry in molecular cavity generation.
 AdVTs1: ISph=  839 is engulfed by JSph=  847 but Ae(  839) is not yet zero!
 Error termination via Lnk1e in /fs/home/app/g03c02/g03/l301.exe
 I found that there is a NOSYMMCAV keyword from Gaussian manual, which allows the
 calculation not imposing the molecular symmetry to the cavity. SymmCav is the
 default. I run a cpcm calulation by using NOSYMMCAV keyword. The calculation
 normally terminated. However, I found the following warning messages in the
 output.
  Warning! D(1802,1954)=0.40657557D+02 is big!
           D(1802,1802)=0.27113016D+02 D(1954,1954)=0.46253648D+02
  Warning! D(1812,1963)=0.40657557D+02 is big!
           D(1812,1812)=0.27113016D+02 D(1963,1963)=0.46253648D+02
  Warning! D(1954,1802)=0.40657557D+02 is big!
           D(1954,1954)=0.46253648D+02 D(1802,1802)=0.27113016D+02
  Warning! D(1963,1812)=0.40657557D+02 is big!
           D(1963,1963)=0.46253648D+02 D(1812,1812)=0.27113016D+02
 Does anyone know whether the NOSYMMCAV is required in the solvent field
 calculation for the molecule with symmetry? Also, what are these warning
 messages corresponding to?
 Best regards,
 Sue