Generated by Psi4 FORCE RHF 6-31G(D) Number of atoms I 3 Charge I 0 Multiplicity I 1 Number of electrons I 10 Number of alpha electrons I 5 Number of beta electrons I 5 Number of basis functions I 19 Number of independent functions I 19 Atomic numbers I N= 3 8 1 1 Nuclear charges R N= 3 8.00000000e+00 1.00000000e+00 1.00000000e+00 Current cartesian coordinates R N= 9 4.38236302e-15 -5.33564362e-18 1.21260329e-01 1.42497684e+00 -2.72440544e-18 -9.62244710e-01 -1.42497684e+00 8.74049417e-17 -9.62244710e-01 Integer atomic weights I N= 3 16 1 1 Real atomic weights R N= 3 1.59949146e+01 1.00782503e+00 1.00782503e+00 Number of primitive shells I 23 Number of contracted shells I 10 Pure/Cartesian d shells I 1 Pure/Cartesian f shells I 1 Highest angular momentum I 2 Largest degree of contraction I 6 Shell types I N= 10 0 0 1 0 1 2 0 0 0 0 Number of primitives per shell I N= 10 6 3 3 1 1 1 3 1 3 1 Shell to atom map I N= 10 1 1 1 1 1 1 2 2 3 3 Primitive exponents R N= 23 5.48467170e+03 8.25234950e+02 1.88046960e+02 5.29645000e+01 1.68975700e+01 5.79963530e+00 1.55396160e+01 3.59993360e+00 1.01376180e+00 1.55396160e+01 3.59993360e+00 1.01376180e+00 2.70005800e-01 2.70005800e-01 8.00000000e-01 1.87311370e+01 2.82539370e+00 6.40121700e-01 1.61277800e-01 1.87311370e+01 2.82539370e+00 6.40121700e-01 1.61277800e-01 Contraction coefficients R N= 23 1.83109981e-03 1.39500985e-02 6.84450927e-02 2.32714275e-01 4.70192950e-01 3.58520862e-01 -1.10777504e-01 -1.48026305e-01 1.13076704e+00 7.08742995e-02 3.39752798e-01 7.27158595e-01 1.00000000e+00 1.00000000e+00 1.00000000e+00 3.34945995e-02 2.34726947e-01 8.13757318e-01 1.00000000e+00 3.34945995e-02 2.34726947e-01 8.13757318e-01 1.00000000e+00 Coordinates of each shell R N= 30 4.38236302e-15 -5.33564362e-18 1.21260329e-01 4.38236302e-15 -5.33564362e-18 1.21260329e-01 4.38236302e-15 -5.33564362e-18 1.21260329e-01 4.38236302e-15 -5.33564362e-18 1.21260329e-01 4.38236302e-15 -5.33564362e-18 1.21260329e-01 4.38236302e-15 -5.33564362e-18 1.21260329e-01 1.42497684e+00 -2.72440544e-18 -9.62244710e-01 1.42497684e+00 -2.72440544e-18 -9.62244710e-01 -1.42497684e+00 8.74049417e-17 -9.62244710e-01 -1.42497684e+00 8.74049417e-17 -9.62244710e-01 Total Energy R -7.601072065684819e+01 Alpha Orbital Energies R N= 19 -2.05578621e+01 -1.34614604e+00 -7.14288975e-01 -5.70782705e-01 -4.98201812e-01 2.13027062e-01 3.06887908e-01 1.03179611e+00 1.13345172e+00 1.16806572e+00 1.17854581e+00 1.38521593e+00 1.43124621e+00 2.02121583e+00 2.03110239e+00 2.06795777e+00 2.63616503e+00 2.96612096e+00 3.97776221e+00 Alpha MO coefficients R N= 361 9.94622661e-01 2.11726681e-02 0.00000000e+00 0.00000000e+00 -1.33755281e-03 4.14718605e-03 0.00000000e+00 0.00000000e+00 4.60490445e-04 -4.21065546e-03 -3.94312909e-03 -4.08827576e-03 0.00000000e+00 0.00000000e+00 0.00000000e+00 3.24283834e-04 -2.05168171e-04 3.24283834e-04 -2.05168171e-04 2.09531824e-01 -4.75758571e-01 1.33024465e-11 0.00000000e+00 9.47601961e-02 -4.35306822e-01 3.17032402e-12 0.00000000e+00 4.98101922e-02 -2.69340678e-02 1.02943638e-03 -2.13111480e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 -1.33034456e-01 -1.72566265e-03 -1.33034456e-01 -1.72566265e-03 -5.72303611e-12 1.13735092e-11 5.08920863e-01 0.00000000e+00 6.84096580e-12 2.81331056e-11 3.03842689e-01 0.00000000e+00 0.00000000e+00 -3.02507506e-12 0.00000000e+00 1.87638865e-12 0.00000000e+00 -5.08688940e-02 0.00000000e+00 2.32460699e-01 1.07248764e-01 -2.32460699e-01 -1.07248764e-01 7.30911619e-02 -1.63638623e-01 -1.67043681e-12 0.00000000e+00 -5.57784579e-01 -3.25457698e-01 0.00000000e+00 0.00000000e+00 -4.04857242e-01 -7.84564636e-04 -1.18504163e-02 4.62762730e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.40050405e-01 8.27796674e-02 1.40050405e-01 8.27796674e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 6.39264350e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 5.11839164e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 -2.61113906e-12 0.00000000e+00 -3.41485117e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.01450230e-01 -5.57254587e-02 -2.12308212e-11 0.00000000e+00 2.11864343e-01 -1.43990081e+00 -3.08764432e-11 0.00000000e+00 5.02455479e-01 5.67553002e-02 7.27952750e-02 4.47952804e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 5.36838440e-02 1.05155363e+00 5.36838439e-02 1.05155363e+00 7.03908591e-12 -1.52297385e-12 3.25686598e-01 0.00000000e+00 -4.03600385e-12 -1.41503010e-10 8.40754091e-01 0.00000000e+00 3.50120483e-12 1.69502945e-12 7.13784783e-12 6.40326586e-12 0.00000000e+00 -2.31910571e-02 0.00000000e+00 -4.65771906e-02 -1.41334346e+00 4.65771906e-02 1.41334346e+00 -4.73172456e-12 7.13652425e-11 8.76683488e-02 0.00000000e+00 -5.97685197e-11 -1.52103127e-10 7.08950839e-01 0.00000000e+00 0.00000000e+00 -3.26048125e-12 3.78932611e-11 6.94194840e-12 0.00000000e+00 1.99009909e-01 0.00000000e+00 -8.39465149e-01 4.20655614e-01 8.39465149e-01 -4.20655614e-01 2.34227140e-03 -8.98726695e-01 -4.87481055e-11 0.00000000e+00 -4.73452055e-01 1.58462517e+00 1.61272491e-10 0.00000000e+00 7.56248612e-01 -1.85524394e-01 -3.75938355e-01 -3.17221425e-01 0.00000000e+00 7.71184516e-12 0.00000000e+00 5.17404432e-01 -4.36252041e-01 5.17404432e-01 -4.36252041e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 9.62973474e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 -1.03587721e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.40183682e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 5.10628384e-02 5.24191889e-02 -1.16633066e-11 0.00000000e+00 7.31552066e-01 -4.11091857e-01 1.90269540e-10 0.00000000e+00 -3.15094891e-01 2.49501137e-01 -8.02225627e-02 6.35614427e-02 0.00000000e+00 2.68598289e-11 0.00000000e+00 6.94503382e-01 -3.68296453e-01 6.94503382e-01 -3.68296453e-01 6.75634496e-12 2.07128860e-11 1.04031063e+00 0.00000000e+00 -4.06945816e-11 -8.42961891e-11 -1.54099159e+00 0.00000000e+00 1.17080997e-10 4.97679101e-11 -1.74164724e-11 8.68484340e-12 0.00000000e+00 2.67769715e-02 0.00000000e+00 -1.08489840e-01 9.34803977e-01 1.08489840e-01 -9.34803977e-01 8.56663977e-02 1.44347393e+00 -6.66984602e-11 0.00000000e+00 -5.01209484e-01 -3.63782657e+00 1.44432103e-10 0.00000000e+00 1.15835565e+00 6.43804145e-01 2.93076249e-01 4.03647225e-01 0.00000000e+00 -2.06821819e-11 0.00000000e+00 3.01281693e-01 8.12302146e-01 3.01281693e-01 8.12302146e-01 7.48446301e-03 7.84911130e-02 1.41932484e-12 0.00000000e+00 -2.81316892e-03 -2.34042893e-01 4.07689882e-12 0.00000000e+00 1.30554855e-01 -5.64041858e-01 -3.85202323e-01 1.01128968e+00 0.00000000e+00 5.61518816e-11 0.00000000e+00 8.06534969e-02 3.73236537e-02 8.06534969e-02 3.73236537e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 2.34298163e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.94544684e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 1.00000000e+00 0.00000000e+00 3.24291667e-11 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 8.33629099e-03 0.00000000e+00 0.00000000e+00 0.00000000e+00 3.20216782e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 -3.25332985e-11 0.00000000e+00 9.99318450e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 5.86290654e-02 4.83451428e-01 2.51154187e-11 0.00000000e+00 -3.59704844e-02 -1.59514973e+00 -3.34697008e-11 0.00000000e+00 7.42022371e-01 -7.74432441e-01 1.13130592e+00 -1.79305594e-02 0.00000000e+00 1.39063993e-10 0.00000000e+00 8.59033500e-01 1.47152117e-01 8.59033500e-01 1.47152117e-01 -1.08781681e-11 -4.02954838e-11 6.31237625e-03 0.00000000e+00 -1.76659232e-11 2.52987450e-10 -8.99271041e-01 0.00000000e+00 -8.49539296e-11 1.56737918e-10 -1.33564703e-10 -6.91912301e-11 0.00000000e+00 1.29549482e+00 0.00000000e+00 9.76506325e-01 -2.50262558e-02 -9.76506325e-01 2.50262557e-02 4.67007940e-01 -3.19851865e-01 -1.24768881e-11 0.00000000e+00 -1.17615326e-01 -3.65026583e+00 1.11778342e-11 0.00000000e+00 3.14838762e-01 1.53486321e+00 1.56205863e+00 1.54926592e+00 0.00000000e+00 1.74429836e-11 0.00000000e+00 -1.36804341e-01 5.55708536e-01 -1.36804341e-01 5.55708536e-01 Total SCF Density R N= 190 2.07704028e+00 -1.81176565e-01 5.07144198e-01 0.00000000e+00 0.00000000e+00 5.18000890e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 8.17317818e-01 -4.44884131e-02 9.23276104e-02 1.13477947e-11 0.00000000e+00 6.40209840e-01 -2.21747657e-01 5.20892416e-01 1.81404452e-11 0.00000000e+00 2.80559956e-01 5.90863883e-01 -2.02691422e-12 3.67141867e-12 3.09263767e-01 0.00000000e+00 3.99459006e-12 1.38906258e-11 1.84640759e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 6.54401061e-01 0.00000000e+00 0.00000000e+00 0.00000000e+00 5.23958660e-01 -3.73933032e-02 8.51248111e-02 3.19991847e-12 0.00000000e+00 4.61085068e-01 2.20166199e-01 0.00000000e+00 0.00000000e+00 3.32781308e-01 -1.97778048e-02 2.57066957e-02 -3.79236972e-12 0.00000000e+00 -4.21805503e-03 2.39249273e-02 -2.01024144e-12 0.00000000e+00 -2.05178676e-03 1.48757833e-03 -9.14477312e-03 2.73187213e-03 0.00000000e+00 0.00000000e+00 1.34256064e-02 6.78467131e-03 0.00000000e+00 0.00000000e+00 9.69437506e-03 -3.65266714e-06 3.14080747e-04 -1.02985377e-02 4.95963208e-03 1.18889899e-12 0.00000000e+00 -5.56523435e-02 -1.16020721e-02 1.06836886e-12 0.00000000e+00 -3.95973586e-02 1.10980700e-03 -1.10842195e-03 5.22474495e-03 0.00000000e+00 0.00000000e+00 0.00000000e+00 -3.33841623e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00 -2.67296647e-12 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 -5.17764829e-02 0.00000000e+00 -1.38689143e-12 -2.28606861e-12 -3.09122831e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 5.17528875e-03 0.00000000e+00 0.00000000e+00 0.00000000e+00 -4.36598522e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 -3.49570913e-02 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 2.33224170e-03 -3.46319308e-02 8.07629870e-02 2.36608199e-01 0.00000000e+00 -1.81449522e-01 2.46633377e-02 1.41262968e-01 0.00000000e+00 -1.26653487e-01 6.94383004e-03 -3.59576961e-03 1.86296040e-02 0.00000000e+00 -2.36500373e-02 0.00000000e+00 1.82700729e-01 1.09696318e-02 -2.54585919e-02 1.09162267e-01 0.00000000e+00 -9.26729432e-02 -5.23818763e-02 6.51735054e-02 0.00000000e+00 -6.71999959e-02 -3.52059854e-05 -1.96388196e-03 7.73669826e-03 0.00000000e+00 -1.09112520e-02 0.00000000e+00 7.35079092e-02 3.67155813e-02 -3.46319308e-02 8.07629870e-02 -2.36608199e-01 0.00000000e+00 -1.81449522e-01 2.46633377e-02 -1.41262968e-01 0.00000000e+00 -1.26653486e-01 6.94383004e-03 -3.59576961e-03 1.86296040e-02 0.00000000e+00 2.36500373e-02 0.00000000e+00 -3.34511780e-02 -2.62165812e-02 1.82700729e-01 1.09696318e-02 -2.54585919e-02 -1.09162267e-01 0.00000000e+00 -9.26729432e-02 -5.23818764e-02 -6.51735054e-02 0.00000000e+00 -6.71999959e-02 -3.52059842e-05 -1.96388196e-03 7.73669825e-03 0.00000000e+00 1.09112520e-02 0.00000000e+00 -2.62165812e-02 -9.29360789e-03 7.35079091e-02 3.67155813e-02 Cartesian Gradient R N= 9 -3.94852278e-11 -1.41791389e-16 -2.49872336e-05 -1.57904263e-05 4.87765880e-16 1.24936019e-05 1.57904658e-05 -3.45974491e-16 1.24936316e-05