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UFF calculation of Water

Geometry optimization with max. 99 cycles (geo_nrgc=99) of water at Uff level. The coordinates are in the general xyz format (%coord xyz). The symmetry is determined automatically (gen_symm=auto)

%method
GEOMY :: uff/ [geo_nrgc=99,gen_symm=auto]
%charge
0
%coord xyz
3
Energy = -76.46516801323
O     0.0000000    0.0000000   -0.0668805
H    -0.7658756    0.0000000    0.5307937
H     0.7658756    0.0000000    0.5307937 
%end




TURBOMOLE