1. Contribution from the Department of Chemistry, University of Alabama at Birmingham, Birmingham, Alabama 35294, School of Chemistry, University of Hyderabad, Hyderabad 500 046, India, Department of Chemistry, Vrije Universiteit, De Boelelaan 1083, 1081 HV Amsterdam, The Netherlands, Computational Center for Molecular Structure and Interactions, Jackson State University, Jackson, Mississippi 39217, and Center for Computational Quantum Chemistry, University of Georgia, Athens, Georgia 30602