1. Scientific Modeling and Simulation Laboratory (SMSL), Department of Chemistry and Department of Physics and Physical Oceanography, Memorial University of Newfoundland, St. John's, Newfoundland A1B 3X7, Canada, Molecular Graphics and Modeling Laboratory, University of Kansas, Lawrence, Kansas 66045, and Institute for Advanced Study, Collegium Budapest, Szentháromság utca 2, 1014 Budapest, Hungary