During the initial lattice energy minimization point-charges obtained from a MULFIT fit of atomic charges to the molecular electrostatic potential generated from the B3LYP/6-311G**distributed multipole analysis atomic multipoles were used in conjunction with a pressure of 0.1 GPa and a VDW cutoff that was increased by 10 Å. For all subsequent steps, multipoles at the hexadecapole level were used without pressure. Minimization cycles were continued until at least 3 minimizations had been performed and the structure had stopped changing (as indicated by an F-value < 1).