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6] species. Alternative structures are presented in Supporting Information. We then refined geometries at the second-order Møller-Plesset perturbation theory (MP2) level and at the complete active space self-consistent field (CASSCF(8,8)) level of theory using the same basis sets. The energies of the most stable structures were refined using the CCSD(T) method and the 6-311++G** basis sets. Core electrons were kept frozen in treating the electron correlations at the MP2, CASSCF, and CCSD(T) levels of theory. All calculations were performed using the Gaussian 98 program12 on 63-nodes Birch-Retford Beowulf cluster computer built at USU by K. A. Birch and B. P. Retford. Molecular orbitals' pictures were made using the MOLDEN3.4 program.13
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