PF6- in MNDO/d
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