Subject: PF6- in MNDO/d

From: [email-masked] (Alexander Voityuk)
Date: Wed, 13 Jul 1994 14:15:14 +0100

MNDO/d gives other results for PF6- as presented in output by E.Fleischman from Cray Research Inc.
Right output follows:

 GEOMETRY OPTIMIZATION FOR ENERGY MINIMUM
                                                                                 
   PF6- anion                     Oh    f                                        

     HEAT OF FORMATION       -520.596 KCAL/MOL
     TOTAL ENERGY           -3022.270 EV
     ELECTRON ENERGY        -8525.141 EV
     NUCLEIC  ENERGY         5502.871 EV
     IONIZATION ENERGY         38.551 EV

     NET ATOMIC CHARGES AND ORBITAL POPULATIONS 

 ATOM    CHARGE     S      PX     PY     PZ    DX2Y2   DXZ    DZ2    DYZ    DXY

  F      -.3948    1.866  1.657  1.936  1.936

  P      1.3690     .822   .573   .573   .573   .262   .189   .262   .189   .189

  F      -.3948    1.866  1.936  1.657  1.936

  F      -.3948    1.866  1.936  1.936  1.657

  F      -.3948    1.866  1.936  1.936  1.657

  F      -.3948    1.866  1.936  1.657  1.936

  F      -.3948    1.866  1.657  1.936  1.936

 FINAL VARIABLES AND GRADIENTS

   I         1
 X(I)     1.70144
 G(I)      .01141

 FINAL OPTIMIZED GRADIENT NORM                 .01141

 FINAL CARTESIAN GRADIENT NORM                 .00466

      ATOM      ATOMIC               BOND LENGTH          BOND ANGLE           TWIST ANGLE
     NUMBER     NUMBER               (ANGSTROMS)           (DEGREES)            (DEGREES)
        I                                NA I                NB NA I            NC NB NA I                NA     NB     NC

        1          9
        2         15                   1.70144 *                                                           1
        3          9                   1.70144             90.00000                                        2      1
        4          9                   1.70144             90.00000             90.00000                   2      1      3
        5          9                   1.70144             90.00000            -90.00000                   2      1      3
        6          9                   1.70144             90.00000            180.00000                   2      1      3
        7          9                   1.70144             90.00000            180.00000                   2      3      1

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A.Voityuk