Hi, John
After examined your molecule, I found there are two hydrogen atoms missing,
which should be attached to C3. I think this is the reason the gaussian
produced failed.
Best
Junmei
On Sat, Jul 19, 2008 at 7:53 PM, Grange Hermitage <ghermitage.gmail.com>
wrote:
> Hi all,
>
> antechamber -fi mol2 -fo gzmat -i chu.mol2 -o chu.gau
>
> in either antechamber-1.27 or AmberTools1.1 when gaussian invoked on
> chu.gau:
>
> g03 chu.gau
> gives an error:
>
> Error on Z-matrix card number 4
> reference made to an undefined center.
> Z-matrix conversion failed in ZToCFu.
> Error termination via Lnk1e in /opt/shared/gaussian/G03/g03/g03/l101.exe at
> Sun Jul 20 09:44:45 2008.
>
> All files including full output are in the attached gaussian.tar.gz
>
> What is going wrong here and how to fix it?
>
> Cheers,
> John.
>
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Received on Sun Jul 27 2008 - 06:07:13 PDT
