Hi Megha,
megha bajaj wrote:
> Hi,
>
> I used antechamber to generate input file (.com file) for gaussian using:
>
> $ antechamber -i 16.mol2 -fi mol2 -o mol16.com -fo gcrt
>
> Then manually changed the basis set to B3LYP/LANL2DZ and added
> Pop=(MK,ReadRadii) to set the Hg radius in Gaussian.
>
> --Link1--
> %chk=mol16
> #B3LYP/LANL2DZ SCF=tight Test Pop=(MK,ReadRadii) iop(6/33=2) opt
> remark line goes here
> 0 1
> C -0.0169 1.3921 0.0097
> C 1.1701 2.0948 0.0021
> C 2.3776 1.4193 -0.0135
> C 2.4036 0.0359 -0.0216
> C 1.2241 -0.6793 -0.0137
> C 0.0021 -0.0041 0.0020
> C -1.2651 -0.7633 0.0110
> O -1.2455 -1.9779 0.0047
> O -2.4424 -0.1088 0.0262
> Hg 4.1790 2.4986 -0.0256
> O 5.8517 3.5009 -0.0368
> H -0.9586 1.9205 0.0260
> H 1.1570 3.1747 0.0081
> H 3.3496 -0.4851 -0.0345
> H 1.2458 -1.7591 -0.0205
> H -3.2719 -0.6058 0.0321
> H 6.5671 2.8505 -0.0474
> Hg 2.00
>
> Then I used this com file to generate log file (attached herewith) and error
> came out as:
>
> No NMR shielding tensors so no spin-rotation constants.
> Leave Link 601 at Sat Oct 31 17:44:44 2009, MaxMem= 6291456 cpu:
> 0.2
> Merz-Kollman atomic radii used.
> Read replacement radii for each type of atom:
> Atom Element Radius
> 1 6 1.50
> 2 6 1.50
> 3 6 1.50
> 4 6 1.50
> 5 6 1.50
> 6 6 1.50
> 7 6 1.50
> 8 8 1.40
> 9 8 1.40
> 10 80 0.00
> GetVDW: no radius for atom 10 atomic number 80.
> Error termination via Lnk1e in /opt/n1ge6/gaussian/tar/g03/l602.exe at Sat
> Oct 31 17:44:44 2009.
> Job cpu time: 0 days 0 hours 23 minutes 38.7 seconds.
> File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 7
> Scr= 1
>
> Can anyone help me out??
>
Two things you could try. One is to ensure that there is a blank line
between the end of your molecule specification (i.e., the coordinates of
the last hydrogen atom) and the "Hg 2.00" line. The other is to rewrite
the Hg line as:
Hg=2.00
and ensure that it, too, is followed by a blank line.
I hope that helps.
Regards,
Ben Roberts
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Received on Mon Nov 02 2009 - 07:30:05 PST
