From the pool of (96+70) catalysts we obtain 47 fully PBE optimized catalytic cycles for 1 neutral and 41 for 2 neutral ligand configurations. This pool of catalysts was characterized based on number of atoms, number of rotatable bonds and coordination atoms. The result is shown in Figure . The largest catalyst has approximately 50 heavy atoms, even though catalysts with up to 100 heavy atoms where allowed. The larger catalysts could therefore not obtain sufficiently large scores to be accepted during conformer search and DFT SP screening. Amines are clearly preferred coordination environments for neutral ligands for the 2 neutral ligand configuration. On the other hand, the 1 neutral ligand configuration prefers carbenes. We also note that phosphines are present in the final compounds. Phosphines and carbenes usually get low SA scores. The use of an additional Gaussian modifier SA procedure allowed such ligands to evolve if the reaction energy improvement was sufficient to overcome the decrease in score due to the SA modifier.