Initial nuclear coordinates and momenta were generated by the Wigner sampling of the lowest vibrational level on the S 0 state. In the SQC/MM dynamics, the initial sampling and final assignment of quantum states for electronic DoFs were conducted using the symmetrical triangle window function with the trajectory-adjusted ZPE correction γ . All electronic mapping coordinates and momenta were sampled by the action-angle method. The time steps for the propagation of the nuclear and electronic motions were 0.2 fs and 0.002 fs, respectively. All dynamics calculations were carried out with the JADE package .