%BASIS "6-311++G(2d,2p)" CARTESIAN basis:( %Elements References %-------- ---------- %H, Li - Ne: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, % J. Chem. Phys. 72, 650 (1980) %Na - Ar: A.D. McLean and G.S. Chandler J. Chem. Phys. 72, 5639, (1980). %K - Ca: J-P. Blaudeau, M. P. McGrath, L.A. Curtiss and L. Radom, % J. Chem. Phys. 107, 5016 (1997). %Ga - Kr: L. A. Curtiss, M. P. McGrath, J-P. Blandeau, N. E. Davis, % R. C. Binning, Jr. L. Radom, J. Chem. Phys. 103, 6104 (1995). %I : M.N. Glukhovstev, A. pross, M.P. McGrath, L. Radom, J. Chem. Phys. % 103, 1878 (1995) %Elements References %-------- ---------- %H-Ne: M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys. 80, 3265 (1984) %Elements Reference %-------- ---------- %H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294 % (1983). % % % BASIS SET: (5s) -> [3s] hydrogen: "6-311++G(2d,2p)": [ (type: [am = s] {exp coef:0} = { 33.865000000 0.02549380 5.094790000 0.19037300 1.158790000 0.85216100 }) (type: [am = s] {exp coef:0} = { 0.325840000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.102741000 1.00000000 }) % AUGMENTING FUNCTIONS: (2p) (type: [am = p] {exp coef:0} = { 1.50000000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.37500000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse s) (type: [am = s] {exp coef:0} = { 0.03600000 1.00000000 }) ] % % BASIS SET: (5s) -> [3s] helium: "6-311++G(2d,2p)": [ (type: [am = s] {exp coef:0} = { 98.124300000 0.02874520 14.768900000 0.20806100 3.318830000 0.83763500 }) (type: [am = s] {exp coef:0} = { 0.874047000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.244564000 1.00000000 }) % AUGMENTING FUNCTIONS: (2p) (type: [am = p] {exp coef:0} = { 1.50000000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.37500000 1.00000000 }) ] % % BASIS SET: (11s,5p) -> [4s,3p] lithium: "6-311++G(2d,2p)": [ (type: [am = s] {exp coef:0} = { 900.460000000 0.00228704 134.433000000 0.01763500 30.436500000 0.08734340 8.626390000 0.28097700 2.483320000 0.65874100 0.303179000 0.11871200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 4.868900000 0.09332930 0.03276610 0.856924000 0.94304500 0.15979200 0.243227000 -0.00279827 0.88566700 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.063507000 1.00000000 1.00000000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.024368300 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (2d) (type: [(am = d puream = 1)] {exp coef:0} = { 0.40000000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.10000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.00740000 1.00000000 1.00000000 }) ] % % BASIS SET: (11s,5p) -> [4s,3p] beryllium: "6-311++G(2d,2p)": [ (type: [am = s] {exp coef:0} = { 1682.800000000 0.00228574 251.715000000 0.01759380 57.411600000 0.08633150 16.517100000 0.28183500 4.853640000 0.64059400 0.626863000 0.14446700 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 8.309380000 0.10862100 0.03613440 1.740750000 0.92730100 0.21695800 0.485816000 -0.00297169 0.84183900 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.163613000 1.00000000 1.00000000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.056728500 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (2d) (type: [(am = d puream = 1)] {exp coef:0} = { 0.51000000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.12750000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.02070000 1.00000000 1.00000000 }) ] % % BASIS SET: (11s,5p) -> [4s,3p] boron: "6-311++G(2d,2p)": [ (type: [am = s] {exp coef:0} = { 2858.890000000 0.00215375 428.140000000 0.01658230 97.528200000 0.08218700 27.969300000 0.27661800 8.215770000 0.62931600 1.112780000 0.17377000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 13.241500000 0.11744300 0.04181000 3.001660000 0.91800200 0.23657500 0.912856000 -0.00265105 0.81621400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.315454000 1.00000000 1.00000000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.098856300 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (2d) (type: [(am = d puream = 1)] {exp coef:0} = { 0.80200000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.20050000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.03150000 1.00000000 1.00000000 }) ] % % BASIS SET: (11s,5p) -> [4s,3p] carbon: "6-311++G(2d,2p)": [ (type: [am = s] {exp coef:0} = { 4563.240000000 0.00196665 682.024000000 0.01523060 154.973000000 0.07612690 44.455300000 0.26080100 13.029000000 0.61646200 1.827730000 0.22100600 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 20.964200000 0.11466000 0.04024870 4.803310000 0.91999900 0.23759400 1.459330000 -0.00303068 0.81585400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.483456000 1.00000000 1.00000000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.145585000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (2d) (type: [(am = d puream = 1)] {exp coef:0} = { 1.25200000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.31300000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.04380000 1.00000000 1.00000000 }) ] % % BASIS SET: (11s,5p) -> [4s,3p] nitrogen: "6-311++G(2d,2p)": [ (type: [am = s] {exp coef:0} = { 6293.480000000 0.00196979 949.044000000 0.01496130 218.776000000 0.07350060 63.691600000 0.24893700 18.828200000 0.60246000 2.720230000 0.25620200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 30.633100000 0.11190600 0.03831190 7.026140000 0.92166600 0.23740300 2.112050000 -0.00256919 0.81759200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.684009000 1.00000000 1.00000000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.200878000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (2d) (type: [(am = d puream = 1)] {exp coef:0} = { 1.82600000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.45650000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.06390000 1.00000000 1.00000000 }) ] % % BASIS SET: (11s,5p) -> [4s,3p] oxygen: "6-311++G(2d,2p)": [ (type: [am = s] {exp coef:0} = { 8588.500000000 0.00189515 1297.230000000 0.01438590 299.296000000 0.07073200 87.377100000 0.24000100 25.678900000 0.59479700 3.740040000 0.28080200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 42.117500000 0.11388900 0.03651140 9.628370000 0.92081100 0.23715300 2.853320000 -0.00327447 0.81970200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.905661000 1.00000000 1.00000000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.255611000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (2d) (type: [(am = d puream = 1)] {exp coef:0} = { 2.58400000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.64600000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.08450000 1.00000000 1.00000000 }) ] % % BASIS SET: (11s,5p) -> [4s,3p] fluorine: "6-311++G(2d,2p)": [ (type: [am = s] {exp coef:0} = { 11427.100000000 0.00180093 1722.350000000 0.01374190 395.746000000 0.06813340 115.139000000 0.23332500 33.602600000 0.58908600 4.919010000 0.29950500 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 55.444100000 0.11453600 0.03546090 12.632300000 0.92051200 0.23745100 3.717560000 -0.00337804 0.82045800 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.165450000 1.00000000 1.00000000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.321892000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (2d) (type: [(am = d puream = 1)] {exp coef:0} = { 2.39600000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.87500000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.10760000 1.00000000 1.00000000 }) ] % % BASIS SET: (11s,5p) -> [4s,3p] neon: "6-311++G(2d,2p)": [ (type: [am = s] {exp coef:0} = { 13995.700000000 0.00183276 2117.100000000 0.01388270 490.425000000 0.06806870 143.833000000 0.23132800 41.926500000 0.58589000 6.156840000 0.30588300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 69.121100000 0.11914900 0.03565740 15.835000000 0.91737500 0.23947700 4.673260000 -0.00405839 0.81846100 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.457560000 1.00000000 1.00000000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.397057000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (2d) (type: [(am = d puream = 1)] {exp coef:0} = { 4.60800000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 1.15200000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.13000000 1.00000000 1.00000000 }) ] % % BASIS SET: (12s,9p) -> [6s,5p] sodium: "6-311++G(2d,2p)": [ (type: [am = s] {exp coef:0} = { 36166.400000000 0.00103200 5372.580000000 0.00807100 1213.210000000 0.04212900 339.623000000 0.16978900 109.553000000 0.51462100 38.777300000 0.37981700 }) (type: [am = s] {exp coef:0} = { 38.777300000 0.37476200 14.575900000 0.57576900 5.269930000 0.11293300 }) (type: [am = s] {exp coef:0} = { 1.827770000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.619948000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.057240000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.024048000 1.00000000 }) (type: [am = p] {exp coef:0} = { 144.645000000 0.01148500 33.907400000 0.08238300 10.628500000 0.31965800 3.823890000 0.70129500 }) (type: [am = p] {exp coef:0} = { 1.444290000 0.63850600 0.552621000 0.42536500 }) (type: [am = p] {exp coef:0} = { 0.188720000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.046501000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.016285000 1.00000000 }) % AUGMENTING FUNCTIONS: (1d) (type: [(am = d puream = 1)] {exp coef:0} = { 0.35000000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.08750000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.00760000 1.00000000 1.00000000 }) ] % % BASIS SET: (12s,9p) -> [6s,5p] magnesium: "6-311++G(2d,2p)": [ (type: [am = s] {exp coef:0} = { 43866.500000000 0.00091800 6605.370000000 0.00704700 1513.260000000 0.03594100 432.317000000 0.14146100 142.149000000 0.42676400 51.398300000 0.49797500 }) (type: [am = s] {exp coef:0} = { 51.398300000 0.25135500 19.919600000 0.61867100 8.024740000 0.18841700 }) (type: [am = s] {exp coef:0} = { 2.508170000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.871531000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.108188000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.040130000 1.00000000 }) (type: [am = p] {exp coef:0} = { 193.854000000 0.01018800 45.442000000 0.07536000 14.186400000 0.30741900 5.057510000 0.71757500 }) (type: [am = p] {exp coef:0} = { 1.888610000 0.66733900 0.722652000 0.39464900 }) (type: [am = p] {exp coef:0} = { 0.236417000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.093358000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.034809000 1.00000000 }) % AUGMENTING FUNCTIONS: (1d) (type: [(am = d puream = 1)] {exp coef:0} = { 0.35000000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.08750000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.01460000 1.00000000 1.00000000 }) ] % % BASIS SET: (12s,9p) -> [6s,5p] aluminum: "6-311++G(2d,2p)": [ (type: [am = s] {exp coef:0} = { 54866.489000000 0.00083900 8211.766500000 0.00652700 1866.176100000 0.03366600 531.129340000 0.13290200 175.117970000 0.40126600 64.005500000 0.53133800 }) (type: [am = s] {exp coef:0} = { 64.005500000 0.20230500 25.292507000 0.62479000 10.534910000 0.22743900 }) (type: [am = s] {exp coef:0} = { 3.206711000 1.00000000 }) (type: [am = s] {exp coef:0} = { 1.152555000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.176678000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.065237000 1.00000000 }) (type: [am = p] {exp coef:0} = { 259.283620000 0.00944800 61.076870000 0.07097400 19.303237000 0.29563600 7.010882000 0.72821900 }) (type: [am = p] {exp coef:0} = { 2.673865000 0.64446700 1.036596000 0.41741300 }) (type: [am = p] {exp coef:0} = { 0.316819000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.114257000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.041397000 1.00000000 }) % AUGMENTING FUNCTIONS: (1d) (type: [(am = d puream = 1)] {exp coef:0} = { 0.65000000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.16250000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.03180000 1.00000000 1.00000000 }) ] % % BASIS SET: (12s,9p) -> [6s,5p] silicon: "6-311++G(2d,2p)": [ (type: [am = s] {exp coef:0} = { 69379.230000000 0.00075700 10354.940000000 0.00593200 2333.879600000 0.03108800 657.142950000 0.12496700 214.301130000 0.38689700 77.629168000 0.55488800 }) (type: [am = s] {exp coef:0} = { 77.629168000 0.17788100 30.630807000 0.62776500 12.801295000 0.24762300 }) (type: [am = s] {exp coef:0} = { 3.926866000 1.00000000 }) (type: [am = s] {exp coef:0} = { 1.452343000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.256234000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.094279000 1.00000000 }) (type: [am = p] {exp coef:0} = { 335.483190000 0.00886600 78.900366000 0.06829900 24.988150000 0.29095800 9.219711000 0.73211700 }) (type: [am = p] {exp coef:0} = { 3.621140000 0.61987900 1.451310000 0.43914800 }) (type: [am = p] {exp coef:0} = { 0.504977000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.186317000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.065432000 1.00000000 }) % AUGMENTING FUNCTIONS: (1d) (type: [(am = d puream = 1)] {exp coef:0} = { 0.90000000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.22500000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.03310000 1.00000000 1.00000000 }) ] % % BASIS SET: (12s,9p) -> [6s,5p] phosphorus: "6-311++G(2d,2p)": [ (type: [am = s] {exp coef:0} = { 77492.400000000 0.00078100 11605.800000000 0.00606800 2645.960000000 0.03116000 754.976000000 0.12343100 248.755000000 0.37820900 91.156500000 0.56326200 }) (type: [am = s] {exp coef:0} = { 91.156500000 0.16025500 36.225700000 0.62764700 15.211300000 0.26384900 }) (type: [am = s] {exp coef:0} = { 4.794170000 1.00000000 }) (type: [am = s] {exp coef:0} = { 1.807930000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.356816000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.114783000 1.00000000 }) (type: [am = p] {exp coef:0} = { 384.843000000 0.00920600 90.552100000 0.06987400 29.133900000 0.29247000 10.886200000 0.72810300 }) (type: [am = p] {exp coef:0} = { 4.352590000 0.62834900 1.777060000 0.42804400 }) (type: [am = p] {exp coef:0} = { 0.697005000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.253532000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.068493000 1.00000000 }) % AUGMENTING FUNCTIONS: (1d) (type: [(am = d puream = 1)] {exp coef:0} = { 1.10000000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.27500000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.03480000 1.00000000 1.00000000 }) ] % % BASIS SET: (12s,9p) -> [6s,5p] sulfur: "6-311++G(2d,2p)": [ (type: [am = s] {exp coef:0} = { 93413.400000000 0.00074300 13961.700000000 0.00579300 3169.910000000 0.02995400 902.456000000 0.11902800 297.158000000 0.36843200 108.702000000 0.57729900 }) (type: [am = s] {exp coef:0} = { 108.702000000 0.14318600 43.155300000 0.62446500 18.107900000 0.28336600 }) (type: [am = s] {exp coef:0} = { 5.560090000 1.00000000 }) (type: [am = s] {exp coef:0} = { 2.131830000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.420403000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.136045000 1.00000000 }) (type: [am = p] {exp coef:0} = { 495.040000000 0.00830900 117.221000000 0.06402400 37.774900000 0.27761400 14.058400000 0.74507600 }) (type: [am = p] {exp coef:0} = { 5.565740000 0.61371200 2.262970000 0.44381800 }) (type: [am = p] {exp coef:0} = { 0.807994000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.277460000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.077141000 1.00000000 }) % AUGMENTING FUNCTIONS: (1d) (type: [(am = d puream = 1)] {exp coef:0} = { 1.30000000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.32500000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.04050000 1.00000000 1.00000000 }) ] % % BASIS SET: (12s,9p) -> [6s,5p] chlorine: "6-311++G(2d,2p)": [ (type: [am = s] {exp coef:0} = { 105819.000000000 0.00073800 15872.000000000 0.00571800 3619.650000000 0.02949500 1030.800000000 0.11728600 339.908000000 0.36294900 124.538000000 0.58414900 }) (type: [am = s] {exp coef:0} = { 124.538000000 0.13417700 49.513500000 0.62425000 20.805600000 0.29175600 }) (type: [am = s] {exp coef:0} = { 6.583460000 1.00000000 }) (type: [am = s] {exp coef:0} = { 2.564680000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.559763000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.183273000 1.00000000 }) (type: [am = p] {exp coef:0} = { 589.776000000 0.00239100 139.849000000 0.01850400 45.141300000 0.08137700 16.873300000 0.22155200 6.741100000 0.77256900 }) (type: [am = p] {exp coef:0} = { 6.741100000 -1.57224400 2.771520000 0.99238900 }) (type: [am = p] {exp coef:0} = { 1.023870000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.381368000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.109437000 1.00000000 }) % AUGMENTING FUNCTIONS: (1d) (type: [(am = d puream = 1)] {exp coef:0} = { 1.50000000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.37500000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.04830000 1.00000000 1.00000000 }) ] % % BASIS SET: (12s,9p) -> [6s,5p] argon: "6-311++G(2d,2p)": [ (type: [am = s] {exp coef:0} = { 118022.380000000 0.00074700 17683.541000000 0.00579000 4027.765700000 0.02991900 1145.397700000 0.11920600 377.163750000 0.36902800 138.159690000 0.57645900 }) (type: [am = s] {exp coef:0} = { 138.159690000 0.14392700 54.989117000 0.62293800 23.170667000 0.28396400 }) (type: [am = s] {exp coef:0} = { 7.377860000 1.00000000 }) (type: [am = s] {exp coef:0} = { 2.923688000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.650405000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.232825000 1.00000000 }) (type: [am = p] {exp coef:0} = { 663.062010000 0.00308200 157.092810000 0.02416500 50.231100000 0.10822300 18.635345000 0.29419200 7.446537000 0.68786200 }) (type: [am = p] {exp coef:0} = { 7.446537000 -0.12144820 3.095698000 0.16323700 }) (type: [am = p] {exp coef:0} = { 1.106463000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.415601000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.145449000 1.00000000 }) % AUGMENTING FUNCTIONS: (1d) (type: [(am = d puream = 1)] {exp coef:0} = { 1.70000000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.42500000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.06000000 1.00000000 1.00000000 }) ] % % BASIS SET: (14s,11p,3d) -> [8s,7p,1d] potassium: "6-311++G(2d,2p)": [ (type: [am = s] {exp coef:0} = { 182594.000000000 0.00022775 27369.000000000 0.00176640 6229.170000000 0.00919497 1764.580000000 0.03745510 577.051000000 0.12204500 210.249000000 0.29899000 }) (type: [am = s] {exp coef:0} = { 82.617800000 0.40514700 33.233200000 0.29253200 }) (type: [am = s] {exp coef:0} = { 8.106490000 1.00000000 }) (type: [am = s] {exp coef:0} = { 3.334030000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.845544000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.328216000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.036403500 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.017646300 1.00000000 }) (type: [am = p] {exp coef:0} = { 891.054000000 0.00218429 211.016000000 0.01758910 67.671400000 0.08177750 }) (type: [am = p] {exp coef:0} = { 25.271500000 0.24565600 10.139000000 0.43398400 4.201860000 0.36237700 }) (type: [am = p] {exp coef:0} = { 1.625070000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.643770000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.246130000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.045440000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.016160000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 13.370000000 0.03160160 3.421000000 0.15687900 1.063000000 0.39058200 }) % AUGMENTING FUNCTIONS: (1d) (type: [(am = d puream = 1)] {exp coef:0} = { 0.45800000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.11450000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.00470000 1.00000000 1.00000000 }) ] % % BASIS SET: (14s,11p,3d) -> [8s,7p,1d] calcium: "6-311++G(2d,2p)": [ (type: [am = s] {exp coef:0} = { 202699.000000000 0.00022296 30382.500000000 0.00172932 6915.080000000 0.00900226 1959.020000000 0.03666990 640.936000000 0.11941000 233.977000000 0.29182500 }) (type: [am = s] {exp coef:0} = { 92.289200000 0.40441500 37.254500000 0.29631300 }) (type: [am = s] {exp coef:0} = { 9.131980000 1.00000000 }) (type: [am = s] {exp coef:0} = { 3.817790000 1.00000000 }) (type: [am = s] {exp coef:0} = { 1.049350000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.428660000 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.062822600 1.00000000 }) (type: [am = s] {exp coef:0} = { 0.026016200 1.00000000 }) (type: [am = p] {exp coef:0} = { 1019.760000000 0.00205986 241.596000000 0.01665010 77.637000000 0.07776460 }) (type: [am = p] {exp coef:0} = { 29.115400000 0.24180600 11.762600000 0.43257800 4.922890000 0.36732500 }) (type: [am = p] {exp coef:0} = { 1.906450000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.736900000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.276420000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.060270000 1.00000000 }) (type: [am = p] {exp coef:0} = { 0.017910000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 15.080000000 0.03689470 3.926000000 0.17782000 1.233000000 0.42551300 }) % AUGMENTING FUNCTIONS: (1d) (type: [(am = d puream = 1)] {exp coef:0} = { 0.52000000 1.00000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.13000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.00710000 1.00000000 1.00000000 }) ] )