%BASIS "6-31++G*" CARTESIAN basis:( %Elements References %-------- ---------- % H - He: W.J. Hehre, R. Ditchfield and J.A. Pople, J. Chem. Phys. 56, %Li - Ne: 2257 (1972). Note: Li and B come from J.D. Dill and J.A. % Pople, J. Chem. Phys. 62, 2921 (1975). %Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, % D.J. DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982) %K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. % 109, 1223 (1998) %** % Note: He and Ne are unpublished basis sets taken from the Gaussian % program %Elements Reference %-------- ---------- %H, Li-Cl: T. Clark, J. Chandrasekhar, P.V.R. Schleyer, J. Comp. Chem. 4, 294 % (1983). %Elements References %-------- ---------- %Li - Ne: P.C. Hariharan and J.A. Pople, Theoret. Chimica Acta 28, 213 (1973). %Na - Ar: M.M. Francl, W.J. Petro, W.J. Hehre, J.S. Binkley, M.S. Gordon, D.J. % DeFrees and J.A. Pople, J. Chem. Phys. 77, 3654 (1982). %K - Zn: V. Rassolov, J.A. Pople, M. Ratner and T.L. Windus, J. Chem. Phys. % 109, 1223 (1998) %** % Note: He and Ne are unpublished basis sets taken from Gaussian. % % % BASIS SET: (4s) -> [2s] hydrogen: "6-31++G*": [ (type: [am = s] {exp coef:0} = { 18.731137000 0.03349460 2.825393700 0.23472695 0.640121700 0.81375733 }) (type: [am = s] {exp coef:0} = { 0.161277800 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse s) (type: [am = s] {exp coef:0} = { 0.03600000 1.00000000 }) ] % % BASIS SET: (4s) -> [2s] helium: "6-31++G*": [ (type: [am = s] {exp coef:0} = { 38.421634000 0.02376600 5.778030000 0.15467900 1.241774000 0.46963000 }) (type: [am = s] {exp coef:0} = { 0.297964000 1.00000000 }) ] % % BASIS SET: (10s,4p) -> [3s,2p] lithium: "6-31++G*": [ (type: [am = s] {exp coef:0} = { 642.418920000 0.00214260 96.798515000 0.01620890 22.091121000 0.07731560 6.201070300 0.24578600 1.935117700 0.47018900 0.636735800 0.34547080 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 2.324918400 -0.03509170 0.00894150 0.632430600 -0.19123280 0.14100950 0.079053400 1.08398780 0.94536370 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.035962000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.00740000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (1d) (type: [am = d] {exp coef:0} = { 0.20000000 1.00000000 }) ] % % BASIS SET: (10s,4p) -> [3s,2p] beryllium: "6-31++G*": [ (type: [am = s] {exp coef:0} = { 1264.585700000 0.00194480 189.936810000 0.01483510 43.159089000 0.07209060 12.098663000 0.23715420 3.806323200 0.46919870 1.272890300 0.35652020 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 3.196463100 -0.11264870 0.05598020 0.747813300 -0.22950640 0.26155060 0.219966300 1.18691670 0.79397230 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.082309900 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.02070000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (1d) (type: [am = d] {exp coef:0} = { 0.40000000 1.00000000 }) ] % % BASIS SET: (10s,4p) -> [3s,2p] boron: "6-31++G*": [ (type: [am = s] {exp coef:0} = { 2068.882300000 0.00186630 310.649570000 0.01425150 70.683033000 0.06955160 19.861080000 0.23257290 6.299304800 0.46707870 2.127027000 0.36343140 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 4.727971000 -0.13039380 0.07459760 1.190337700 -0.13078890 0.30784670 0.359411700 1.13094440 0.74345680 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.126751200 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.03150000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (1d) (type: [am = d] {exp coef:0} = { 0.60000000 1.00000000 }) ] % % BASIS SET: (10s,4p) -> [3s,2p] carbon: "6-31++G*": [ (type: [am = s] {exp coef:0} = { 3047.524900000 0.00183470 457.369510000 0.01403730 103.948690000 0.06884260 29.210155000 0.23218440 9.286663000 0.46794130 3.163927000 0.36231200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 7.868272400 -0.11933240 0.06899910 1.881288500 -0.16085420 0.31642400 0.544249300 1.14345640 0.74430830 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.168714400 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.04380000 1.00000000 1.00000000 }) (type: [am = d] {exp coef:0} = { 0.80000000 1.00000000 }) ] % % BASIS SET: (10s,4p) -> [3s,2p] nitrogen: "6-31++G*": [ (type: [am = s] {exp coef:0} = { 4173.511000000 0.00183480 627.457900000 0.01399500 142.902100000 0.06858700 40.234330000 0.23224100 12.820210000 0.46907000 4.390437000 0.36045500 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 11.626358000 -0.11496100 0.06758000 2.716280000 -0.16911800 0.32390700 0.772218000 1.14585200 0.74089500 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.212031300 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.06390000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (1d) (type: [am = d] {exp coef:0} = { 0.80000000 1.00000000 }) ] % % BASIS SET: (10s,4p) -> [3s,2p] oxygen: "6-31++G*": [ (type: [am = s] {exp coef:0} = { 5484.671700000 0.00183110 825.234950000 0.01395010 188.046960000 0.06844510 52.964500000 0.23271430 16.897570000 0.47019300 5.799635300 0.35852090 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 15.539616000 -0.11077750 0.07087430 3.599933600 -0.14802630 0.33975280 1.013761800 1.13076700 0.72715860 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.270005800 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.08450000 1.00000000 1.00000000 }) (type: [am = d] {exp coef:0} = { 0.80000000 1.00000000 }) ] % % BASIS SET: (10s,4p) -> [3s,2p] fluorine: "6-31++G*": [ (type: [am = s] {exp coef:0} = { 7001.713090000 0.00181962 1051.366090000 0.01391608 239.285690000 0.06840532 67.397445300 0.23318576 21.519957300 0.47126744 7.403101300 0.35661855 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 20.847952800 -0.10850698 0.07162872 4.808308340 -0.14645166 0.34591210 1.344069860 1.12868858 0.72246996 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.358151393 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.10760000 1.00000000 1.00000000 }) (type: [am = d] {exp coef:0} = { 0.80000000 1.00000000 }) ] % % BASIS SET: (10s,4p) -> [3s,2p] neon: "6-31++G*": [ (type: [am = s] {exp coef:0} = { 8425.851530000 0.00188435 1268.519400000 0.01433690 289.621414000 0.07010962 81.859004000 0.23737327 26.251507900 0.47300713 9.094720510 0.34840124 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 26.532131000 -0.10711829 0.07190959 6.101755010 -0.14616382 0.34951337 1.696271530 1.12777350 0.71994051 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.445818700 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.13000000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (1d) (type: [am = d] {exp coef:0} = { 0.80000000 1.00000000 }) ] % % BASIS SET: (16s,10p) -> [4s,3p] sodium: "6-31++G*": [ (type: [am = s] {exp coef:0} = { 9993.200000000 0.00193770 1499.890000000 0.01480700 341.951000000 0.07270600 94.679700000 0.25262900 29.734500000 0.49324200 10.006300000 0.31316900 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 150.963000000 -0.00354210 0.00500170 35.587800000 -0.04395900 0.03551100 11.168300000 -0.10975210 0.14282500 3.902010000 0.18739800 0.33862000 1.381770000 0.64669900 0.45157900 0.466382000 0.30605800 0.27327100 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.497966000 -0.24850300 -0.02302300 0.084353000 -0.13170400 0.95035900 0.066635000 1.23352000 0.05985800 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.025954400 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.00760000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (1d) (type: [am = d] {exp coef:0} = { 0.17500000 1.00000000 }) ] % % BASIS SET: (16s,10p) -> [4s,3p] magnesium: "6-31++G*": [ (type: [am = s] {exp coef:0} = { 11722.800000000 0.00197780 1759.930000000 0.01511400 400.846000000 0.07391100 112.807000000 0.24919100 35.999700000 0.48792800 12.182800000 0.31966200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 189.180000000 -0.00323720 0.00492810 45.211900000 -0.04100800 0.03498900 14.356300000 -0.11260000 0.14072500 5.138860000 0.14863300 0.33364200 1.906520000 0.61649700 0.44494000 0.705887000 0.36482900 0.26925400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.929340000 -0.21229000 -0.02241900 0.269035000 -0.10798500 0.19227000 0.117379000 1.17584000 0.84618100 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.042106100 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.01460000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (1d) (type: [am = d] {exp coef:0} = { 0.17500000 1.00000000 }) ] % % BASIS SET: (16s,10p) -> [4s,3p] aluminum: "6-31++G*": [ (type: [am = s] {exp coef:0} = { 13983.100000000 0.00194267 2098.750000000 0.01485990 477.705000000 0.07284940 134.360000000 0.24683000 42.870900000 0.48725800 14.518900000 0.32349600 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 239.668000000 -0.00292619 0.00460285 57.441900000 -0.03740800 0.03319900 18.285900000 -0.11448700 0.13628200 6.599140000 0.11563500 0.33047600 2.490490000 0.61259500 0.44914600 0.944540000 0.39379900 0.26570400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.277900000 -0.22760600 -0.01751300 0.397590000 0.00144583 0.24453300 0.160095000 1.09279000 0.80493400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.055657700 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.03180000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (1d) (type: [am = d] {exp coef:0} = { 0.32500000 1.00000000 }) ] % % BASIS SET: (16s,10p) -> [4s,3p] silicon: "6-31++G*": [ (type: [am = s] {exp coef:0} = { 16115.900000000 0.00195948 2425.580000000 0.01492880 553.867000000 0.07284780 156.340000000 0.24613000 50.068300000 0.48591400 17.017800000 0.32500200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 292.718000000 -0.00278094 0.00443826 69.873100000 -0.03571460 0.03266790 22.336300000 -0.11498500 0.13472100 8.150390000 0.09356340 0.32867800 3.134580000 0.60301700 0.44964000 1.225430000 0.41895900 0.26137200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 1.727380000 -0.24463000 -0.01779510 0.572922000 0.00431572 0.25353900 0.222192000 1.09818000 0.80066900 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.077836900 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.03310000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (1d) (type: [am = d] {exp coef:0} = { 0.45000000 1.00000000 }) ] % % BASIS SET: (16s,10p) -> [4s,3p] phosphorus: "6-31++G*": [ (type: [am = s] {exp coef:0} = { 19413.300000000 0.00185160 2909.420000000 0.01420620 661.364000000 0.06999950 185.759000000 0.24007900 59.194300000 0.48476200 20.031000000 0.33520000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 339.478000000 -0.00278217 0.00456462 81.010100000 -0.03604990 0.03369360 25.878000000 -0.11663100 0.13975500 9.452210000 0.09683280 0.33936200 3.665660000 0.61441800 0.45092100 1.467460000 0.40379800 0.23858600 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 2.156230000 -0.25292300 -0.01776530 0.748997000 0.03285170 0.27405800 0.283145000 1.08125000 0.78542100 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.099831700 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.03480000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (1d) (type: [am = d] {exp coef:0} = { 0.55000000 1.00000000 }) ] % % BASIS SET: (16s,10p) -> [4s,3p] sulfur: "6-31++G*": [ (type: [am = s] {exp coef:0} = { 21917.100000000 0.00186900 3301.490000000 0.01423000 754.146000000 0.06969600 212.711000000 0.23848700 67.989600000 0.48330700 23.051500000 0.33807400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 423.735000000 -0.00237670 0.00406100 100.710000000 -0.03169300 0.03068100 32.159900000 -0.11331700 0.13045200 11.807900000 0.05609000 0.32720500 4.631100000 0.59225500 0.45285100 1.870250000 0.45500600 0.25604200 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 2.615840000 -0.25037400 -0.01451100 0.922167000 0.06695700 0.31026300 0.341287000 1.05451000 0.75448300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.117167000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.04050000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (1d) (type: [am = d] {exp coef:0} = { 0.65000000 1.00000000 }) ] % % BASIS SET: (16s,10p) -> [4s,3p] chlorine: "6-31++G*": [ (type: [am = s] {exp coef:0} = { 25180.100000000 0.00183300 3780.350000000 0.01403400 860.474000000 0.06909700 242.145000000 0.23745200 77.334900000 0.48303400 26.247000000 0.33985600 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 491.765000000 -0.00229740 0.00398940 116.984000000 -0.03071400 0.03031800 37.415300000 -0.11252800 0.12988000 13.783400000 0.04501600 0.32795100 5.452150000 0.58935300 0.45352700 2.225880000 0.46520600 0.25215400 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 3.186490000 -0.25183000 -0.01429900 1.144270000 0.06158900 0.32357200 0.420377000 1.06018000 0.74350700 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.142657000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.04830000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (1d) (type: [am = d] {exp coef:0} = { 0.75000000 1.00000000 }) ] % % BASIS SET: (16s,10p) -> [4s,3p] argon: "6-31++G*": [ (type: [am = s] {exp coef:0} = { 28348.300000000 0.00182526 4257.620000000 0.01396860 969.857000000 0.06870730 273.263000000 0.23620400 87.369500000 0.48221400 29.686700000 0.34204300 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 575.891000000 -0.00215972 0.00380665 136.816000000 -0.02907750 0.02923050 43.809800000 -0.11082700 0.12646700 16.209400000 0.02769990 0.32351000 6.460840000 0.57761300 0.45489600 2.651140000 0.48868800 0.25663000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 3.860280000 -0.25559200 -0.01591970 1.413730000 0.03780660 0.32464600 0.516646000 1.08056000 0.74399000 }) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.173888000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (Diffuse sp) (type: [am = p am = s] {exp coef:1 coef:0} = { 0.06000000 1.00000000 1.00000000 }) % AUGMENTING FUNCTIONS: (1d) (type: [am = d] {exp coef:0} = { 0.85000000 1.00000000 }) ] )