SI file

Active space orbitals, examples of the employed OpenMolcas inputs, CASSCF(18,14) natural occupation numbers at the S1 minima for both the S0 and S1 states, CASSCF(14,11) and XMS-CASPT2(14,11) optimized S1 minima and S1/S0 MECIs, orbitals describing the S1-1(nAπ*) and T2-3(πOπ*) states, CASSCF(14,11) natural bond orders for the NO bonds at the optimized geometries for the S1 state, and Cartesian coordinates of all optimized geometries.

活跃空间轨道，OpenMolcas输入示例，S0和S1状态的CASSCF(18,14)自然占据数在S1最低点，CASSCF(14,11)和XMS-CASPT2(14,11)优化后的S1最低点和S1/S0单电子相关能，描述S1-1(nAπ*)和T2-3(πOπ*)状态的轨道，S1状态优化几何构型下的CASSCF(14,11)自然键级，以及所有优化几何构型的笛卡尔坐标。