1. Department of Chemistry, Temple University, Philadelphia, Pennsylvania 19122, Department of Chemical Engineering, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, Department of Chemistry and Institute for Advanced Research, Nagoya University, Nagoya 464-8602, Japan, Fukui Institute for Fundamental Chemistry, Kyoto University, Kyoto 606-8103, Japan, Cherry L. Emerson Center for Scientific Computation and Department of Chemistry, Emory University, Atlanta, Georgia 30322, and Department of Civil...