I ran gaussian09 with TDDFT, CAM-B3LYP and LanL2DZ basis set,for mercury(II) complex with  an NS bidentate ligand, chloride and solvent molecule (Drawn with the optimized ligand structure ). After completing the run, in the output file, the structure got split up into three moiety. 1. Sulfur atom got seperated from the ligand moeity; 2. solvent molecule seperated out; Mercury with sulfur and chloride. How to get optimization done with the correct structure?

Could anyone please help me out with this??

Thanks in advance!

More Balamurugan Gopal's questions See All
Similar questions and discussions