1. Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, D-44780 Bochum, Germany, Department of Chemistry and Courant Institute of Mathematical Sciences, New York University, New York, New York 10003, United States, and State Key Laboratory of Precision Spectroscopy and Department of Physics, Institute of Theoretical and Computational Science, East China Normal University, Shanghai 200062, China