1. Department of Chemistry and Biochemistry, Texas Tech University, Lubbock, Texas 79409, Department of Chemical Engineering, Vanderbilt University, Nashville, Tennessee 37235-1604, Department of Chemistry, Wayne State University, Detroit, Michigan 48202, Departamento de Química Física, Universidad de Santiago de Compostela, 15782 Santiago de Compostela, Spain, and High Performance Computing Center, Texas Tech University, Lubbock, Texas 79409