Alex Granovsky
gran@classic.chem.msu.su
it seems your mopac style z-matrix contains errors or
is not in proper format.
regards,
Alex Granovsky
On Tue Oct 26 '10 7:30am, Gomathi wrote
---------------------------------------
>Hi
>I am doing one simple pericyclic reaction. During running for the TS i got an error.
>the following is the input and output i have got.
>
>
> $CONTRL RUNTYP=SADPOINT COORD=ZMTMPC $END
> $SYSTEM TIMLIM=600 MEMORY=70000000 $END
> $BASIS GBASIS=N21 NGAUSS=3 NDFUNC=1 NPFUNC=1 $END
> $STATPT NSTEP=200 hess=calc $END
> $SCF SOSCF=.T. $END
> $DATA
>pericyclic reactions : RHF/3-21G**
>
>
>
>the error shown is
>RUN TITLE
> ---------
> pericyclic reactions : RHF/3-21G**
> THE POINT GROUP OF THE MOLECULE IS C1
> THE ORDER OF THE PRINCIPAL AXIS IS 0
> ERROR DEFINING ATOM 4
> ITS REFERENCE ATOMS 0 0 0 CONTAIN A DUPLICATE
>
>
>I need the solution.
>Thank you
>Gomathi