DFT calculations

DFT calculations have been carried out using gas phase model 2. Starting from the structures optimized at the semiempirical level a B3LYP functional is used with the 6-31G* basis set. We got no results from the DFT calculations. The problem was both the 726 basis functions and the flat surface that it took so many steps to converge that the location of stationary points was too expensive. In the end we were unable to converge any meaningful geometry of the mechanism. So we discarded to insist in such expensive calculations.