First, you need to use coord=unique instead of coord=cart (this keyword can be found in the $contrl group):
$contrl coord=unique $end
Second, you need to increase the amount of memory available to Firefly, say:
$system mwords=100 $end
Next, most likely you do not need to use the following options:
$STATPT OPTTOL=1.0E-06 HESS=CALC IHREP=10 $END
$STATPT OPTTOL=1.0E-5 $END
Moreover, I'd suggest to loosen requested precision a bit (I doubt if you really need it for your purposes).
$contrl ICUT=11 ITOL=20 $end $SCF DIRSCF=.T. NCONV=6 $END
$mp2 method=1 $end
to your input.
Hope this helps.
On Wed Sep 25 '13 4:09am, aiyixin wrote
> � � � � i want to use Ante-III.52-Tools and firefly8 to calculate the RESP charge of molecule NAD+ .
> � the NAD+ come frome PDB datebase and i use chimera add hydrogen , then i save it as nad.pdb.
> � � � first i run Ante_R.E.D to get nad-pcg.inp and nad.2pn, the command as follow£º
>perl Ante_RED.pl nad.pdb > Ante_RED.log.
> � � second, i use the firefly8 to run geometry optimization:
>firefly8 -i nad-pcg.inp -o Mol_red1.log. � after compute over, i find that the last line of Mol_red1.log say ¡°EXECUTION OF FIREFLY TERMINATED ABNORMALLY. I don't konw where is incorrect. please help me. � i have attached the files.