1. Computational Center for Molecular Structure and Interactions, Jackson State University, Jackson, Mississippi 39217, STC “Institute for Single Crystals”, National Academy of Science of Ukraine, Kharkiv 61001, Ukraine, Department of Molecular Biophysics, Institute of Molecular Biology and Genetics, National Academy of Science of Ukraine, Kyiv 03143, Ukraine, and Ukrainian−American Laboratory of Computational Chemistry, Kharkiv, Ukraine−Jackson, Mississippi 39217-0510