In total, a RAS(96, 2, 2; 32, 34, 93) active space has been selected, where the notation RAS(n, l, m; i, j, k) is used, with n representing the number of active electrons, l the maximum number of holes allowed in RAS1, and m the maximum number of electrons allowed in RAS3. Active orbitals are labeled by i, j, k and refer to those placed in RAS1, RAS2, and RAS3, respectively. This scheme correlates 96 electrons into 159 orbitals.