1. Department of Chemistry, University of Gdańsk, Sobieskiego 18, 80-952 Gdańsk, Poland, Computational Research Division, Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Mail Stop 50F-1650, Berkeley, California 94720-8139, Chemistry-School of Engineering and Physical Sciences, Heriot-Watt University, Edinburgh EH14 4AS, U.K., and Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218