AMBER Archive (2009)

Subject: [AMBER] Gaussian log file error

From: megha bajaj (micro.megha_at_gmail.com)
Date: Sat Oct 31 2009 - 08:10:22 CDT


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??

Thanks,
Megha



  • application/octet-stream attachment: mol16.log

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