C = { AtomicNumber = 6 Orbital = { AngularMomentum = 0 Occupation = 2.000000 Cutoff = 5.0 Exponents = { 6.00000000 3.00000000 1.50000000 } Coefficients = { 8.88439570e+00 1.68873640e+01 2.13469890e+00 -5.29071630e+01 -1.13153240e+01 -3.29673710e+01 3.69269320e+01 -1.27781290e+01 1.12025690e+00 } } Orbital = { AngularMomentum = 1 Occupation = 2.000000 Cutoff = 5.0 Exponents = { 6.00000000 3.00000000 1.50000000 } Coefficients = { -1.89810030e+01 -3.49566390e+01 -3.38020070e+01 2.04379200e+01 -2.71222760e+01 8.49032790e+00 6.34324680e+00 -2.20425860e+00 1.91079440e-01 } } } H = { AtomicNumber = 1 Orbital = { AngularMomentum = 0 Occupation = 1.000000 Cutoff = 5.0 Exponents = { 2.00000000 1.00000000 } Coefficients = { -1.50471540e+01 -1.23858090e+01 -2.61484850e+00 1.19407670e+01 -3.54954100e+00 2.66724870e-01 } } } B = { AtomicNumber = 5 Orbital = { AngularMomentum = 0 Occupation = 2.000000 Cutoff = 5.0 Exponents = { 5.00000000 2.50000000 1.25000000 } Coefficients = { -5.20981560e+01 -6.58219080e+01 -4.00373990e+01 3.59130630e+01 -5.89156760e+01 2.05032340e+01 1.04466420e+01 -3.79346010e+00 3.34143620e-01 } } Orbital = { AngularMomentum = 1 Occupation = 1.000000 Cutoff = 5.0 Exponents = { 5.00000000 2.50000000 1.25000000 } Coefficients = { 1.75140420e+01 2.47743040e+01 1.30335200e+01 -2.44203790e+01 1.73170850e+01 -1.16953660e+01 1.72242000e+00 -3.57498930e-01 1.68318800e-02 } } } N = { AtomicNumber = 7 Orbital = { AngularMomentum = 0 Occupation = 2.000000 Cutoff = 5.0 Exponents = { 7.00000000 3.24037000 1.50000000 } Coefficients = { 1.35000260e+00 1.07970630e+01 -1.21607430e-01 -3.03135670e+01 -7.76553070e-01 -2.29209950e+01 2.02992150e+01 -7.32510210e+00 6.68753830e-01 } } Orbital = { AngularMomentum = 1 Occupation = 3.000000 Cutoff = 5.0 Exponents = { 7.00000000 3.24037000 1.50000000 } Coefficients = { -8.63385500e+00 -2.25710790e+01 -3.48601830e+01 1.47222300e+01 -1.72308840e+01 5.49060770e+00 5.36368420e+00 -1.88483960e+00 1.65621140e-01 } } } O = { AtomicNumber = 8 Orbital = { AngularMomentum = 0 Occupation = 2.000000 Cutoff = 5.0 Exponents = { 8.00000000 3.46410000 1.50000000 } Coefficients = { -5.56146420e+00 -4.80073140e-01 -1.14439060e+01 -1.76191090e+01 3.21660050e+00 -1.43658890e+01 1.27139270e+01 -4.78406430e+00 4.55861220e-01 } } Orbital = { AngularMomentum = 1 Occupation = 4.000000 Cutoff = 5.0 Exponents = { 8.00000000 3.46410000 1.50000000 } Coefficients = { -3.80930010e+00 -1.57552870e+01 -3.61678120e+01 1.57616370e+01 -1.33729380e+01 5.66419310e+00 4.28223520e+00 -1.53498880e+00 1.37601370e-01 } } } Na = { AtomicNumber = 11 Orbital = { AngularMomentum = 0 Occupation = 1.000000 Cutoff = 5.0 Exponents = { 11.00000000 4.06202000 1.50000000 } Coefficients = { -1.28852770e+01 -6.21252980e+01 -1.42839040e+02 2.55703610e+01 -4.44447900e+01 6.23585620e+01 -7.33867700e+00 1.62452500e+00 2.33417510e+00 } } Orbital = { AngularMomentum = 1 Occupation = 0.000000 Cutoff = 5.0 Exponents = { 11.00000000 4.06202000 1.50000000 } Coefficients = { 3.21316410e+01 9.74688470e+01 4.02742710e+02 -2.59359780e+01 4.78312440e+01 -6.69602670e+01 9.05755120e+00 -5.49709170e+00 1.21395090e-01 } } } Al = { AtomicNumber = 13 Orbital = { AngularMomentum = 0 Occupation = 2.000000 Cutoff = 5.0 Exponents = { 13.00000000 4.41588000 1.50000000 } Coefficients = { -4.09243550e+00 -3.94130950e+01 -1.30495860e+02 2.65911590e+01 -2.71718630e+01 7.45180650e+01 -1.50484190e+01 1.34738100e+01 -1.25288290e+00 } } Orbital = { AngularMomentum = 1 Occupation = 1.000000 Cutoff = 5.0 Exponents = { 13.00000000 4.41588000 1.50000000 } Coefficients = { 2.15173290e+00 4.99316370e+01 -2.20069830e+02 1.27535120e+01 -1.35833910e+01 -9.47289340e+00 3.87518380e+00 -4.72946660e+00 5.32588090e-01 } } Orbital = { AngularMomentum = 2 Occupation = 0.000000 Cutoff = 5.0 Exponents = { 13.00000000 4.41588000 1.50000000 } Coefficients = { 5.41046190e+01 -3.72806920e+02 1.64438110e+03 -9.14156610e+00 2.45629530e+01 -3.31428090e+00 -6.04210090e-01 1.39695670e+00 -1.72048360e-01 } } } Si = { AtomicNumber = 14 Orbital = { AngularMomentum = 0 Occupation = 2.000000 Cutoff = 5.0 Exponents = { 14.00000000 4.58258000 1.50000000 } Coefficients = { 4.79371940e+00 9.26838850e-02 -2.23165830e+01 1.41869990e+01 -1.90748680e+01 4.09896140e+01 -1.01482170e+01 1.19816660e+01 -1.61423310e+00 } } Orbital = { AngularMomentum = 1 Occupation = 2.000000 Cutoff = 6.0 Exponents = { 14.00000000 4.58258000 1.50000000 } Coefficients = { 4.22276110e+00 -4.28604260e+01 5.13613180e+02 -2.73369640e+01 3.39202420e+01 -2.21281790e+01 -3.36493560e-01 3.02233660e+00 -4.54437610e-01 } } Orbital = { AngularMomentum = 2 Occupation = 0.000000 Cutoff = 8.0 Exponents = { 14.00000000 4.58258000 1.50000000 } Coefficients = { 8.26067620e+01 -6.34567620e+02 2.94900880e+03 -2.39762800e+01 4.36043540e+01 -1.69463860e+01 -4.53027720e+00 1.66829360e+00 -1.50647230e-01 } } } P = { AtomicNumber = 15 Orbital = { AngularMomentum = 0 Occupation = 2.000000 Cutoff = 5.0 Exponents = { 15.00000000 4.74342000 1.50000000 } Coefficients = { 1.18045110e+01 3.61000580e+01 1.01127410e+02 2.62567340e+00 -1.81747930e+01 5.64452770e+00 -4.16973250e+00 8.49336910e+00 -1.38902170e+00 } } Orbital = { AngularMomentum = 1 Occupation = 3.000000 Cutoff = 6.0 Exponents = { 15.00000000 4.74342000 1.50000000 } Coefficients = { -1.61639750e+00 4.80099180e+01 -5.38133350e+02 3.46718490e+01 -3.95353810e+01 3.81273490e+01 -2.38038920e+00 -1.35606430e+00 2.95542550e-01 } } Orbital = { AngularMomentum = 2 Occupation = 0.000000 Cutoff = 8.0 Exponents = { 15.00000000 4.74342000 1.50000000 } Coefficients = { -6.04533640e+01 4.52184480e+02 -2.46789510e+03 1.02450570e+01 -3.54711890e+01 2.04608200e+01 -1.75192570e+00 -1.79744160e-01 7.16653190e-02 } } } Ti = { AtomicNumber = 22 Orbital = { AngularMomentum = 0 Occupation = 2.000000 Cutoff = 6.0 Exponents = { 22.00000000 8.98764000 3.67171000 1.50000000 } Coefficients = { -4.95695800e+01 -3.63769120e+02 -1.04289580e+03 2.32722030e+02 1.72735090e+02 1.59204390e+03 -2.42983620e+02 2.37351140e+02 -2.96594070e+02 6.88656640e+01 -3.74881930e+01 3.03163540e+00 } } Orbital = { AngularMomentum = 1 Occupation = 0.000000 Cutoff = 8.0 Exponents = { 22.00000000 8.98764000 3.67171000 1.50000000 } Coefficients = { 1.04933530e+02 5.67994590e+02 6.37088210e+03 -1.33862630e+02 4.85914300e+02 -6.39439360e+02 -3.35740740e+01 2.77975590e+01 -6.76355270e+01 2.13775600e+01 -1.27820590e+01 1.21371850e+00 } } Orbital = { AngularMomentum = 2 Occupation = 2.000000 Cutoff = 10.0 Exponents = { 22.00000000 8.98764000 3.67171000 1.50000000 } Coefficients = { -2.73096400e+01 3.60644160e+00 -2.30185870e+03 5.97741960e+01 -7.66971400e+01 1.72732000e+02 2.33339180e+01 -7.47941340e+00 4.30275740e+00 1.49485400e+00 -2.56568030e-01 6.56808370e-03 } } } Cu = { AtomicNumber = 29 Orbital = { AngularMomentum = 0 Occupation = 2.000000 Cutoff = 6.0 Exponents = { 29.00000000 10.80511000 4.02587000 1.50000000 } Coefficients = { -6.85608170e+00 -1.21405420e+02 -4.10626150e+02 6.33134140e+01 -4.68573660e+01 7.34582020e+02 -6.94754970e+01 8.64780620e+01 -1.29674450e+02 2.40709450e+01 -1.71151440e+01 1.32458810e+00 } } Orbital = { AngularMomentum = 1 Occupation = 0.000000 Cutoff = 8.0 Exponents = { 29.00000000 10.80511000 4.02587000 1.50000000 } Coefficients = { 4.06616610e+01 1.03002750e+02 8.00288570e+03 -1.08683880e+02 3.15198080e+02 -3.76810880e+02 -5.83707780e+00 1.51955670e+01 -4.19205200e+01 8.55655670e+00 -6.73258090e+00 6.24752030e-01 } } Orbital = { AngularMomentum = 2 Occupation = 2.000000 Cutoff = 10.0 Exponents = { 29.00000000 10.80511000 4.02587000 1.50000000 } Coefficients = { -5.62067510e+01 3.90144640e+02 -1.03968410e+04 2.28425680e+02 -1.31904570e+02 1.07009960e+03 5.33154550e+01 -3.61413110e+01 1.77138020e+01 9.01032600e-01 -1.87041630e-01 8.50098180e-03 } } }