键长范围2.00~2.70(步长0.0025) PI: 3Πu^3\Pi _u3Πu ((1σg)2(1σu)2(2σg)1(1πu)3(1\sigma _g)^2 (1\sigma _u)^2 (2\sigma _g)^1 (1\pi _u)^3(1σg)2(1σu)2(2σg)1(1πu)3) SIGMA: 3Σg−^3\Sigma ^-_g3Σg− ((1σg)2(1σu)2(1πu)2(1\sigma _g)^2 (1\sigma _u)^2 (1\pi _u)^2(1σg)2(1σu)2(1πu)2) STAB: 稳定UHF解（？ html csv HF html CCSD(T) html CASSCF(8,8) html FIC-NEVPT2 html
