CCL:G: g3 Theory

[Roger Kevin Robinson <r.robinson,imperial.ac.uk>]

 Sent to CCL by: Roger Kevin Robinson [r.robinson . imperial.ac.uk]
 Hi guys,
   I put a blank line in at the end of the input file as suggested by
 several people
 and it worked.
 Thanks
 Roger
 Roger Kevin Robinson r.robinson[-]imperial.ac.uk wrote:
>  Sent to CCL by: Roger Kevin Robinson [r.robinson/a\imperial.ac.uk]
>  Hi,
>    Im trying to calculate the enthalpy of formation of methnae using
>  G3
>  theory as a test case.
> Everything seems to be going well until the MP2(full)/G3large
>  calculation in step 4 (J.Chem.Phys.,Vol. 109,No. 18 8 November 1998).
> I have downloaded the g3large basis set off this website -
>  http://chemistry.anl.gov/compmat/g3theory.htm.
>  Basiscally if i try and run this calculation Gaussian crashes.
>  This is the output i get in the console windown
>  **** Segmentation fault!  Fault address: 0x3ec00001c03
>  Fault address is 4312044526595 bytes above the nearest valid
>  mapping boundary, which is at 0x61e4000.
>  You can obtain a view of your program's memory map at
>  the time of the crash by rerunning with the F90_DUMP_MAP
>  environment variable set to a non-empty string.
>  and this is what it says in the outfile.
>  Stoichiometry    CH4
>  Framework group  TD[O(C),4C3(H)]
>  Deg. of freedom     1
>  Full point group                 TD      NOp  24
>  Largest Abelian subgroup         D2      NOp   4
>  Largest concise Abelian subgroup D2      NOp   4
>                          Standard orientation:
>  ---------------------------------------------------------------------
>  Center     Atomic     Atomic              Coordinates (Angstroms)
>  Number     Number      Type              X           Y           Z
>  ---------------------------------------------------------------------
>     1          6             0        0.000000    0.000000    0.000000
>     2          1             0        0.625650    0.625650    0.625650
>     3          1             0       -0.625650   -0.625650    0.625650
>     4          1             0       -0.625650    0.625650   -0.625650
>     5          1             0        0.625650   -0.625650   -0.625650
>  ---------------------------------------------------------------------
>  Rotational constants (GHZ):    160.1323831    160.1323831    160.1323831
>  General basis read from cards:  (5D, 7F)
>  End of file reading basis center.
> Error termination via Lnk1e in /opt/gaussian03/g03/l301.exe at Tue Jan
>  17 07:51
>  :09 2006.
>  Job cpu time:  0 days  0 hours  0 minutes  1.0 seconds.
> File lengths (MBytes):  RWF=     13 Int=      0 D2E=      0 Chk=
>  1
>  Scr=
>    1
>  and this is my input
>  %chk=Step4e.chk
>  %mem=10MW
>  %nproc=1
>  # rmp2/gen geom=connectivity
>  Thingy
>  0 1
>  C
>  H                  1              B1
>  H                  1              B2    2              A1
> H                  1              B3    3              A2
>  2              D1
>  H                  1              B4    4              A3
>  2              D2
>    B1             1.08365759
>    B2             1.08365759
>    B3             1.08365759
>    B4             1.08365759
>    A1           109.47122063
>    A2           109.47122063
>    A3           109.47122063
>    D1          -120.00000000
>    D2          -120.00000000
>  1 2 1.0 3 1.0 4 1.0 5 1.0
>  2
>  3
>  4
>  5
>  -H 0
>  S    3 1.00
>   0.3386500000D+02  0.2549380000D-01
>   0.5094790000D+01  0.1903730000D+00
>   0.1158790000D+01  0.8521610000D+00
>  S    1 1.00
>   0.3258400000D+00  0.1000000000D+01
>  Rest of g3large basis set.
> Am i using the gen keyword wrong ? Does anyone have any ideas why it
>  may
>  be crashing.
>  Any help would be appreciated.
>  Thanks Roger>
>  
>