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UFF Output Data Blocks


contains the (updated) cartesian coordinates of the atoms (default: $coord file=coord).

contains the full information of the topology of the molecule and the whole force field terms (see below; default: $ufftopology file=ufftopology).

contains the accumulated cartesian analytical gradients (default: $uffgradient file=uffgradient).

contains the cartesian analytical Hessian;
(default: $uffhessian file=uffhessian0-0).