maxcycle) in the block $uff in the file control. The ouput is the optimized structure (file coord), the analytical gradient (file uffgradient) and the analytical cartesian hessian (file uffhessian0-0). Furthermore the control file will be modified:
$forceinit on carthess $uffhessian file=uffhesian0-0These commands have the effect to inititialize the force constant matric for a geometry optimization with the hessian one.
In some cases UFF cannot recognize the connectivity, then one can specify the connectivity in the file ufftopology. The program will calculate the bond, angle, torsion, inverison and non-bonded terms (force field terms) based on the connectivity specified in the topology file.