RHF energy = -75.38690237770497 MO energy = [-11.36492712 -11.36267845 -1.06161519 -0.51586092 -0.45494084 -0.45494084 -0.10633895 0.16520325 0.16520325 0.39511928 0.59208694 0.62990604 0.62990604 0.73047305 0.76754848 0.76754848 0.93257079 1.217837 1.217837 1.25306653 1.37060378 1.37060378 1.63045306 1.63045306 2.03808286 2.10052927 2.10052927 2.40512835] MO coefficients = [[ 7.07260570e-01 -7.08449315e-01 -1.16320826e-02 5.54600972e-03 -1.61313833e-16 -7.81013495e-17 1.88032769e-02 1.28409003e-16 -2.90818931e-16 3.64688657e-02 1.08382507e-01 -1.24537680e-16 1.55385344e-16 4.34315312e-01 -4.56030759e-16 6.72517028e-17 2.37620206e-01 3.11677254e-16 2.60478383e-15 6.21010890e-01 -1.15308577e-16 1.55030720e-15 8.86844820e-17 -5.77073492e-15 -4.68935770e-01 7.11024603e-15 6.10424620e-17 -3.59034138e-01] [ 3.81442692e-04 -1.48996785e-03 3.46870868e-01 3.29634616e-01 -1.73182820e-15 -2.20154715e-16 -2.52293840e-02 3.81655299e-16 -4.94584656e-16 -1.41547525e-01 1.79222233e-01 1.16148341e-16 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6.34364405e-17] [ 2.06866961e-05 2.97281826e-03 -1.84324071e-02 -1.26524816e-01 3.30405343e-15 6.11603477e-16 -3.11377546e-01 8.08861376e-16 -5.15382835e-16 -2.83883575e+00 9.92875554e-01 -2.99498508e-15 -1.93201225e-15 -5.83228432e-02 -7.57114793e-16 -1.32938361e-16 -3.90146191e-01 -1.42837946e-15 -1.28846699e-14 -2.92144925e+00 1.23038153e-16 -7.35324128e-15 -3.65454545e-16 2.10872149e-14 -6.31390739e-01 3.84216440e-14 2.34880405e-16 -1.44494150e+00] [ 5.50756046e-18 4.62792000e-18 5.86012946e-17 -2.40340937e-16 2.00981005e-17 1.65705623e-16 -7.12377830e-16 -1.66569197e-16 -1.91350734e-16 3.67857212e-17 -7.54272128e-17 -1.94625593e-16 1.68381912e-16 1.08574264e-17 -1.66155254e-16 9.58433825e-17 4.03054834e-16 5.37188989e-02 6.38039828e-01 3.30502728e-15 -1.43337733e-15 -4.53714353e-16 -1.78637988e-02 8.00220841e-01 -1.66806337e-15 -2.07374150e-16 4.01917386e-17 -7.02286820e-17] [-3.39719307e-19 -2.19118123e-18 -5.23782038e-17 -1.90316558e-16 2.62850035e-02 -2.90722405e-02 -1.69530144e-15 2.56418590e-02 -8.40530877e-03 1.33043173e-17 -3.41350470e-16 -6.92652889e-02 -7.51161196e-02 8.32540422e-17 -6.80983308e-02 -1.02527430e-01 -3.15645154e-16 1.71097780e-15 1.11875192e-15 9.39561508e-15 -5.61965973e-01 -2.09404099e-01 1.54045123e-16 -1.73251167e-15 2.89029832e-14 1.12675329e+00 4.02862642e-01 -5.20737723e-17] [ 2.17110767e-04 1.17379805e-04 2.07622784e-02 7.50943577e-03 -5.62171399e-16 -2.08515311e-17 9.02498649e-03 6.07998575e-18 1.04348590e-16 8.54613854e-02 3.68703836e-02 -3.15640451e-16 1.30263643e-16 8.52900838e-02 -2.22590165e-16 3.57108534e-16 -2.94817326e-01 2.61016044e-16 2.14682496e-15 3.41290047e-01 1.41318500e-16 8.26786236e-16 1.00408781e-17 -9.68940495e-16 9.14754524e-01 -2.59714693e-14 -2.29461536e-16 1.17562115e+00] [ 1.33081541e-18 6.73272624e-19 1.89522335e-17 1.76350934e-17 -2.90722405e-02 -2.62850035e-02 5.50853520e-16 8.40530877e-03 2.56418590e-02 -9.14452911e-17 -2.93345401e-16 -7.51161196e-02 6.92652889e-02 -1.72683695e-16 -1.02527430e-01 6.80983308e-02 2.92029762e-16 -1.59977445e-16 6.50828896e-17 -1.76777262e-15 2.09404099e-01 -5.61965973e-01 2.02465445e-16 7.94996532e-17 -1.03003284e-14 -4.02862642e-01 1.12675329e+00 2.26815406e-16] [-7.73779392e-19 -7.10039880e-19 -1.21481707e-18 1.58747542e-17 -9.51983364e-17 8.04094314e-17 -7.30720181e-18 -5.98587871e-17 -2.22146018e-16 -3.28762265e-17 -1.90606669e-17 -2.69730257e-16 2.04892781e-18 -6.33126433e-17 1.35731114e-16 -9.59813329e-18 4.04860317e-17 6.38039828e-01 -5.37188989e-02 -2.52219451e-17 6.01491329e-16 1.22152584e-15 8.00220841e-01 1.78637988e-02 -3.29486173e-17 -4.83316865e-16 2.74666148e-16 1.45171892e-17]] CCSD total energy = -75.70055698264596 CCSD(T) total energy = -75.72823142566365