Subject: PF6(-) PM3, AM1, SAM1 results

From: [email-masked] (Dr. James Stewart)
Date: Thu, 14 Jul 94 07:42:07 PDT

Semiempirical users might be interested in comparing PM3, AM1 and SAM1 applied
to PF6(-).  The starting geometry used was the SAM1 results reported by
Prof Holder.

To summarize:
 
 PM3 results: H.o.F.= -508.54 KCAL, I.P.=9.106 EV P-F = 1.592 Q(F)=-0.4889
 AM1 results: H.o.F.= -504.47 KCAL, I.P.=8.766 EV P-F = 1.571 Q(F)=-0.6505
SAM1 results: H.o.F.= -547.84 KCAL, I.P.=9.533 EV P-F = 1.595 Q(f)=-0.5250
 
Jimmy Stewart

                     SUMMARY OF   PM3   CALCULATION

                                                            MOPAC  93.00

  F6  P
                                                       Thu Jul 14 08:25:10 1994
   SYMMETRY  PM3  PRECISE CHARGE=-1 GRAD BONDS T=200
   PF6- (Oh)
   by Jie

     HEAT OF FORMATION MINIMIZED IN ONE LINE SEARCH
     SCF FIELD WAS ACHIEVED

          HEAT OF FORMATION       =      -508.544085 KCAL =  -2127.74845 KJ
          ELECTRONIC ENERGY       =     -7964.833810 EV
          CORE-CORE REPULSION     =      5191.527143 EV
          GRADIENT NORM           =         0.000655
          DIPOLE                  =         0.00000 DEBYE    SYMMETRY:       Oh
          NO. OF FILLED LEVELS    =        24
          CHARGE ON SYSTEM        =        -1
          IONIZATION POTENTIAL    =         9.106107 EV
          HOMO LUMO ENERGIES (EV) =        -9.106  5.391
          MOLECULAR WEIGHT        =       144.964
          SCF CALCULATIONS        =         8
          COMPUTATION TIME =   1.517 SECONDS

          FINAL GEOMETRY OBTAINED                                    CHARGE
   SYMMETRY  PM3  PRECISE CHARGE=-1 GRAD BONDS T=200
   PF6- (Oh)
   by Jie
  P    0.00000000  0    0.0000000  0    0.0000000  0    0    0    0      1.9335
  F    1.59208412  1    0.0000000  0    0.0000000  0    1    0    0     -0.4889
  F    1.59208412  0   90.0000000  0    0.0000000  0    1    2    0     -0.4889
  F    1.59208412  0   90.0000000  0   90.0000000  0    1    2    3     -0.4889
  F    1.59208412  0   90.0000000  0   90.0000000  0    1    2    4     -0.4889
  F    1.59208412  0   90.0000000  0   90.0000000  0    1    2    5     -0.4889
  F    1.59208412  0   90.0000000  0  180.0000000  0    1    3    2     -0.4889

   2  1    3   4   5   6   7