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problem in finding the TS
Gomathi
tgomathi_goms@yahoo.co.in
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 isRUN 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
Tue Oct 26 '10 7:30am
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