1. Institute for Computational Molecular Science and Department of Chemistry, Temple University, 1901 North 13th Street, Philadelphia, Pennsylvania 19122, Department of Chemistry, The University of Texas at Dallas, 800 West Campbell Road, Richardson, Texas 75080, Research Institute for Computational Sciences, National Institute of Advanced Industrial Science and Technology (AIST), Central 2, 1-1-1 Umezono, Tsukuba, Ibaraki 305-8568, Japan, and Department of Chemistry & Biochemistry, University of the...