distributed multiopole analysis of the molecule NF3



Hello
 I have a problem. I want to do a distributed multipole analysis with the
 program GAMESS for the
 molecule NF3, but what do I do with the free electronpair: ingnore, dummy
 ...
 I tried to do it the same way as for example CF4, SiF4 (this means ignore
 the free electronpair)
 First I optimize the structure of the molecule with G98.
 Then I make my Gamess inputfile. in $data, I give a C1 symmetry and the
 (G98) coordinates of the molecule.
 This is then my Gamess inputfile ...
  $contrl scftyp=rhf mplevl=2 $end
  $system memory=4000000 $end
  $basis gbasis=n311 ngauss=6 ndfunc=1 diffsp=.true. $end
  $guess guess=huckel $end
  $stone
  ATOMS
  $end
  $data
  distributed multipole
  C1
  N    7      0.000000          0.477297          0.000000
  F    9     -1.230673         -0.124400          0.000000
  F    9      0.615337         -0.123416          1.066030
  F    9      0.615337         -0.123416         -1.066030
  $end
 I tried to use a dummy in the structure for the free electronpair. To me
 it seems that I have to do something with the free electronpair. But the
 calculation does not do anything with the dummy It gets no multipoles at
 all. This was the used input-file
 ...
  $stone
  ATOMS
  POINT     0.000000    0.000000    1.000000    DUMMY
 ...
  C1
  N          7        0.000000    0.000000    0.000000
  F          9        1.197378    0.000000   -0.573989
  F          9       -0.598689   -1.036960   -0.573989
  F          9       -0.598689    1.036960   -0.573989
  $end
 How can I calculate the DMA for NF3, which way is the right one ? Is there
 someone who can help me ?
 Thanks !
 An
     --- *** ---
 An Van Looy
 avalo # - at - # ruca.ua.ac.be
 Ph.D student
 researchgroup Prof B.J. van der Veken
 RUCA - University of Antwerp
 BELGIUM