%BASIS "cc-pCVTZ" CARTESIAN basis:( %Elements References %-------- ---------- % H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). % He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). %Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). %Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published) %Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). %Ca : J. Koput and K.A. Peterson, J. Phys. Chem. A, 106, 9595 (2002). %Elements References %-------- ---------- %Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989) and D. E. Woon and % T.H. Dunning, Jr. J. Chem. Phys. 103, 4572 (1995). %Al - Ar: K.A. Peterson and T.H. Dunning, Jr. J. Chem. Phys. 117, 10548 (2002) %Ca : K.A. Peterson (to be published) % % % BASIS SET: (11s,5p,2d,1f) -> [4s,3p,2d,1f] % AUGMENTING FUNCTIONS: Tight (s,p,d) lithium: "cc-pCVTZ": [ (type: [am = s am = s] {exp coef:0 coef:1} = { 5988.0000000 0.13300000000E-03 -0.21000000000E-04 898.90000000 0.10250000000E-02 -0.16100000000E-03 205.90000000 0.52720000000E-02 -0.82000000000E-03 59.240000000 0.20929000000E-01 -0.33260000000E-02 19.870000000 0.66340000000E-01 -0.10519000000E-01 7.4060000000 0.16577500000 -0.28097000000E-01 2.9300000000 0.31503800000 -0.55936000000E-01 1.1890000000 0.39352300000 -0.99237000000E-01 0.47980000000 0.19087000000 -0.11218900000 }) (type: [am = s] {exp coef:0} = { 0.75090000000E-01 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.28320000000E-01 1.0000000000 }) (type: [am = s] {exp coef:0} = { 1.9740000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.68300000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 3.2660000000 0.86300000000E-02 0.65110000000 0.47538000000E-01 0.16960000000 0.20977200000 }) (type: [am = p] {exp coef:0} = { 0.55780000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.20500000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 7.3200000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 1.8750000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.18740000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.80100000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 4.9120000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.18290000000 1.0000000000 }) ] % % BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f] % AUGMENTING FUNCTIONS: Tight (s,p,d) boron: "cc-pCVTZ": [ (type: [am = s am = s] {exp coef:0 coef:1} = { 5473.0000000 0.55500000000E-03 -0.11200000000E-03 820.90000000 0.42910000000E-02 -0.86800000000E-03 186.80000000 0.21949000000E-01 -0.44840000000E-02 52.830000000 0.84441000000E-01 -0.17683000000E-01 17.080000000 0.23855700000 -0.53639000000E-01 5.9990000000 0.43507200000 -0.11900500000 2.2080000000 0.34195500000 -0.16582400000 0.24150000000 -0.95450000000E-02 0.59598100000 }) (type: [am = s] {exp coef:0} = { 0.58790000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.86100000000E-01 1.0000000000 }) (type: [am = s] {exp coef:0} = { 2.9400000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 8.3110000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 12.050000000 0.13118000000E-01 2.6130000000 0.79896000000E-01 0.74750000000 0.27727500000 }) (type: [am = p] {exp coef:0} = { 0.23850000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.76980000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 6.0160000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 22.891000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.66100000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.19900000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 13.015000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.49000000000 1.0000000000 }) ] % % BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f] % AUGMENTING FUNCTIONS: Tight (s,p,d) carbon: "cc-pCVTZ": [ (type: [am = s am = s] {exp coef:0 coef:1} = { 8236.0000000 0.53100000000E-03 -0.11300000000E-03 1235.0000000 0.41080000000E-02 -0.87800000000E-03 280.80000000 0.21087000000E-01 -0.45400000000E-02 79.270000000 0.81853000000E-01 -0.18133000000E-01 25.590000000 0.23481700000 -0.55760000000E-01 8.9970000000 0.43440100000 -0.12689500000 3.3190000000 0.34612900000 -0.17035200000 0.36430000000 -0.89830000000E-02 0.59868400000 }) (type: [am = s] {exp coef:0} = { 0.90590000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.12850000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 4.2920000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 11.876000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 18.710000000 0.14031000000E-01 4.1330000000 0.86866000000E-01 1.2000000000 0.29021600000 }) (type: [am = p] {exp coef:0} = { 0.38270000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.12090000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 8.7780000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 33.190000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 1.0970000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.31800000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 14.839000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.76100000000 1.0000000000 }) ] % % BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f] % AUGMENTING FUNCTIONS: Tight (s,p,d) nitrogen: "cc-pCVTZ": [ (type: [am = s am = s] {exp coef:0 coef:1} = { 11420.000000 0.52300000000E-03 -0.11500000000E-03 1712.0000000 0.40450000000E-02 -0.89500000000E-03 389.30000000 0.20775000000E-01 -0.46240000000E-02 110.00000000 0.80727000000E-01 -0.18528000000E-01 35.570000000 0.23307400000 -0.57339000000E-01 12.540000000 0.43350100000 -0.13207600000 4.6440000000 0.34747200000 -0.17251000000 0.51180000000 -0.85080000000E-02 0.59994400000 }) (type: [am = s] {exp coef:0} = { 1.2930000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.17870000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 5.9520000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 16.201000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 26.630000000 0.14670000000E-01 5.9480000000 0.91764000000E-01 1.7420000000 0.29868300000 }) (type: [am = p] {exp coef:0} = { 0.55500000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.17250000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 11.871000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 44.849000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 1.6540000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.46900000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 14.200000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 1.0930000000 1.0000000000 }) ] % % BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f] % AUGMENTING FUNCTIONS: Tight (s,p,d) oxygen: "cc-pCVTZ": [ (type: [am = s am = s] {exp coef:0 coef:1} = { 15330.000000 0.50800000000E-03 -0.11500000000E-03 2299.0000000 0.39290000000E-02 -0.89500000000E-03 522.40000000 0.20243000000E-01 -0.46360000000E-02 147.30000000 0.79181000000E-01 -0.18724000000E-01 47.550000000 0.23068700000 -0.58463000000E-01 16.760000000 0.43311800000 -0.13646300000 6.2070000000 0.35026000000 -0.17574000000 0.68820000000 -0.81540000000E-02 0.60341800000 }) (type: [am = s] {exp coef:0} = { 1.7520000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.23840000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 7.8450000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 21.032000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 34.460000000 0.15928000000E-01 7.7490000000 0.99740000000E-01 2.2800000000 0.31049200000 }) (type: [am = p] {exp coef:0} = { 0.71560000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.21400000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 15.159000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 57.437000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 2.3140000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.64500000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 15.858000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 1.4280000000 1.0000000000 }) ] % % BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f] % AUGMENTING FUNCTIONS: Tight (s,p,d) fluorine: "cc-pCVTZ": [ (type: [am = s am = s] {exp coef:0 coef:1} = { 19500.000000 0.50700000000E-03 -0.11700000000E-03 2923.0000000 0.39230000000E-02 -0.91200000000E-03 664.50000000 0.20200000000E-01 -0.47170000000E-02 187.50000000 0.79010000000E-01 -0.19086000000E-01 60.620000000 0.23043900000 -0.59655000000E-01 21.420000000 0.43287200000 -0.14001000000 7.9500000000 0.34996400000 -0.17678200000 0.88150000000 -0.78920000000E-02 0.60504300000 }) (type: [am = s] {exp coef:0} = { 2.2570000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.30410000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 9.8120000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 25.943000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 43.880000000 0.16665000000E-01 9.9260000000 0.10447200000 2.9300000000 0.31726000000 }) (type: [am = p] {exp coef:0} = { 0.91320000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.26720000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 18.756000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 71.348000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 3.1070000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.85500000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 19.108000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 1.9170000000 1.0000000000 }) ] % % BASIS SET: (10s,5p,2d,1f) -> [4s,3p,2d,1f] % AUGMENTING FUNCTIONS: Tight (s,p,d) neon: "cc-pCVTZ": [ (type: [am = s am = s] {exp coef:0 coef:1} = { 24350.000000 0.50200000000E-03 -0.11800000000E-03 3650.0000000 0.38810000000E-02 -0.91500000000E-03 829.60000000 0.19997000000E-01 -0.47370000000E-02 234.00000000 0.78418000000E-01 -0.19233000000E-01 75.610000000 0.22967600000 -0.60369000000E-01 26.730000000 0.43272200000 -0.14250800000 9.9270000000 0.35064200000 -0.17771000000 1.1020000000 -0.76450000000E-02 0.60583600000 }) (type: [am = s] {exp coef:0} = { 2.8360000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.37820000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 12.083000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 31.947000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 54.700000000 0.17151000000E-01 12.430000000 0.10765600000 3.6790000000 0.32168100000 }) (type: [am = p] {exp coef:0} = { 1.1430000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.33000000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 22.827000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 87.017000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 4.0140000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 1.0960000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 23.168000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 2.5440000000 1.0000000000 }) ] % % BASIS SET: (16s,10p,2d,1f) -> [5s,4p,2d,1f] % AUGMENTING FUNCTIONS: Tight (s,p,d,f) sodium: "cc-pCVTZ": [ (type: [am = s am = s am = s] {exp coef:0 coef:1 coef:2} = { 423000.00000 0.18061800000E-04 -0.44065300000E-05 0.66301900000E-06 63340.000000 0.14043000000E-03 -0.34344300000E-04 0.51576900000E-05 14410.000000 0.73843800000E-03 -0.18011400000E-03 0.27125000000E-04 4077.0000000 0.31118200000E-02 -0.76390000000E-03 0.11463500000E-03 1328.0000000 0.11208100000E-01 -0.27524800000E-02 0.41511800000E-03 478.60000000 0.35282800000E-01 -0.88601600000E-02 0.13297800000E-02 186.20000000 0.95989700000E-01 -0.24793900000E-01 0.37559500000E-02 76.920000000 0.21373500000 -0.60599500000E-01 0.91402500000E-02 33.320000000 0.34868800000 -0.11644600000 0.17985900000E-01 15.000000000 0.32456600000 -0.16243700000 0.25147700000E-01 6.8690000000 0.11263300000 -0.43889100000E-01 0.76352200000E-02 2.6830000000 0.70679700000E-02 0.33791700000 -0.61458900000E-01 1.1090000000 0.59801000000E-03 0.56134700000 -0.11572100000 0.60150000000E-01 -0.53087000000E-05 0.40675400000E-02 0.62640600000 }) (type: [am = s] {exp coef:0} = { 0.45400000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.23820000000E-01 1.0000000000 }) (type: [am = s] {exp coef:0} = { 4.1890000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.62600000000 1.0000000000 }) (type: [am = p am = p] {exp coef:0 coef:1} = { 243.30000000 0.22439200000E-02 -0.22240100000E-03 57.390000000 0.17399700000E-01 -0.17427700000E-02 18.100000000 0.77412500000E-01 -0.77545600000E-02 6.5750000000 0.21910200000 -0.22518700000E-01 2.5210000000 0.37852200000 -0.38433000000E-01 0.96070000000 0.39490200000 -0.45017700000E-01 0.35120000000 0.16042400000 -0.19213200000E-01 0.98270000000E-01 0.23331100000E-02 0.18269700000 }) (type: [am = p] {exp coef:0} = { 0.37340000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.15000000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 1.5690000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.51200000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.13670000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.63600000000E-01 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 5.4040000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 1.5300000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.13970000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 3.4650000000 1.0000000000 }) ] % % BASIS SET: (15s,10p,2d,1f) -> [5s,4p,2d,1f] % AUGMENTING FUNCTIONS: Tight (s,p,d,f) magnesium: "cc-pCVTZ": [ (type: [am = s am = s am = s] {exp coef:0 coef:1 coef:2} = { 164900.00000 0.72992900000E-04 -0.18424800000E-04 0.35517600000E-05 24710.000000 0.56665200000E-03 -0.14350000000E-03 0.27642000000E-04 5628.0000000 0.29626900000E-02 -0.74871000000E-03 0.14440400000E-03 1596.0000000 0.12296200000E-01 -0.31440700000E-02 0.60574400000E-03 521.00000000 0.42732400000E-01 -0.11048100000E-01 0.21352700000E-02 188.00000000 0.12301300000 -0.33605800000E-01 0.64993400000E-02 73.010000000 0.27483200000 -0.82594600000E-01 0.16144600000E-01 29.900000000 0.40181800000 -0.15931400000 0.31576600000E-01 12.540000000 0.26469700000 -0.15288800000 0.31637400000E-01 4.3060000000 0.33261200000E-01 0.19084900000 -0.43914000000E-01 1.8260000000 -0.44133500000E-02 0.57996400000 -0.15109300000 0.74170000000 0.20602400000E-02 0.37202900000 -0.21766800000 0.76120000000E-01 0.70819500000E-03 -0.11934400000E-01 0.54724500000 }) (type: [am = s] {exp coef:0} = { 0.14570000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.33100000000E-01 1.0000000000 }) (type: [am = s] {exp coef:0} = { 17.516000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 3.8700000000 1.0000000000 }) (type: [am = p am = p] {exp coef:0 coef:1} = { 316.90000000 0.20753200000E-02 -0.32972700000E-03 74.860000000 0.16286900000E-01 -0.25875400000E-02 23.720000000 0.73869700000E-01 -0.11912000000E-01 8.6690000000 0.21429700000 -0.35022700000E-01 3.3630000000 0.38215400000 -0.63996800000E-01 1.3100000000 0.39817800000 -0.70443600000E-01 0.49110000000 0.15287800000 -0.37583600000E-01 0.23640000000 -0.43754000000E-02 0.17704300000 }) (type: [am = p] {exp coef:0} = { 0.87330000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.32370000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 20.297000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 5.1050000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.12600000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.29400000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 7.0290000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 2.1210000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.25200000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 4.5300000000 1.0000000000 }) ] % % BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f] % AUGMENTING FUNCTIONS: Tight (2s,2p,2d,1f) aluminum: "cc-pCVTZ": [ (type: [am = s am = s am = s] {exp coef:0 coef:1 coef:2} = { 205500.00000 0.67883600000E-04 -0.17637700000E-04 0.40731500000E-05 30780.000000 0.52714900000E-03 -0.13719500000E-03 0.31656600000E-04 7006.0000000 0.27620300000E-02 -0.71891000000E-03 0.16611600000E-03 1985.0000000 0.11472800000E-01 -0.30114600000E-02 0.69499200000E-03 649.10000000 0.39818800000E-01 -0.10601400000E-01 0.24551100000E-02 235.00000000 0.11504000000 -0.32134500000E-01 0.74459800000E-02 91.620000000 0.26088700000 -0.80315600000E-01 0.18825300000E-01 37.670000000 0.39638600000 -0.15679400000 0.37277200000E-01 15.910000000 0.28459700000 -0.16837600000 0.41949600000E-01 5.8500000000 0.44458300000E-01 0.12687900000 -0.35437500000E-01 2.5420000000 -0.48983800000E-02 0.56149400000 -0.17513200000 1.0570000000 0.26125300000E-02 0.43661300000 -0.27620300000 0.14550000000 0.72206800000E-03 -0.11456300000E-01 0.65280900000 }) (type: [am = s] {exp coef:0} = { 0.29310000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.56500000000E-01 1.0000000000 }) (type: [am = s] {exp coef:0} = { 7.4880000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 1.2720000000 1.0000000000 }) (type: [am = p am = p] {exp coef:0 coef:1} = { 444.40000000 0.16278600000E-02 -0.28634100000E-03 105.10000000 0.13068700000E-01 -0.24230800000E-02 33.470000000 0.61234100000E-01 -0.10865800000E-01 12.330000000 0.18787000000 -0.36430700000E-01 4.8690000000 0.36045200000 -0.64107400000E-01 1.9610000000 0.40845400000 -0.97223900000E-01 0.18880000000 0.97651400000E-02 0.50344800000 }) (type: [am = p] {exp coef:0} = { 0.78340000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.55570000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 2.2020000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 5.5480000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.10900000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.33300000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 2.6340000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 8.6460000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.24400000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 5.6860000000 1.0000000000 }) ] % % BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f] % AUGMENTING FUNCTIONS: Tight (2s,2p,2d,1f) silicon: "cc-pCVTZ": [ (type: [am = s am = s am = s] {exp coef:0 coef:1 coef:2} = { 254900.00000 0.62510100000E-04 -0.16637000000E-04 0.42625700000E-05 38190.000000 0.48555300000E-03 -0.12931000000E-03 0.33106200000E-04 8690.0000000 0.25451600000E-02 -0.67882800000E-03 0.17401500000E-03 2462.0000000 0.10586600000E-01 -0.28411700000E-02 0.72757400000E-03 804.80000000 0.36878700000E-01 -0.10055100000E-01 0.25833300000E-02 291.30000000 0.10747900000 -0.30577400000E-01 0.78635400000E-02 113.60000000 0.24793600000 -0.77725600000E-01 0.20215500000E-01 46.750000000 0.39092700000 -0.15423600000 0.40732000000E-01 19.820000000 0.30202600000 -0.18036800000 0.49935800000E-01 7.7080000000 0.55923600000E-01 0.79821800000E-01 -0.24939600000E-01 3.3400000000 -0.40240600000E-02 0.54744100000 -0.19035000000 1.4020000000 0.25803000000E-02 0.48011900000 -0.31835000000 0.20700000000 0.60793000000E-03 -0.10699600000E-01 0.68118000000 }) (type: [am = s] {exp coef:0} = { 0.43870000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.79440000000E-01 1.0000000000 }) (type: [am = s] {exp coef:0} = { 9.1640000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 1.6210000000 1.0000000000 }) (type: [am = p am = p] {exp coef:0 coef:1} = { 481.50000000 0.19204500000E-02 -0.40522000000E-03 113.90000000 0.15355200000E-01 -0.33589600000E-02 36.230000000 0.71399100000E-01 -0.15286000000E-01 13.340000000 0.21305200000 -0.48921800000E-01 5.2520000000 0.39035400000 -0.85500800000E-01 2.1200000000 0.39372100000 -0.11213700000 0.25280000000 0.39563000000E-02 0.55191900000 }) (type: [am = p] {exp coef:0} = { 0.85610000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.78890000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 6.4580000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 2.5170000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.15900000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.48100000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 10.671000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 3.3080000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.33600000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 7.0010000000 1.0000000000 }) ] % % BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f] % AUGMENTING FUNCTIONS: Tight (2s,2p,2d,1f) phosphorus: "cc-pCVTZ": [ (type: [am = s am = s am = s] {exp coef:0 coef:1 coef:2} = { 312400.00000 0.57696000000E-04 -0.15670900000E-04 0.43063100000E-05 46800.000000 0.44829600000E-03 -0.12172400000E-03 0.33419400000E-04 10650.000000 0.23493900000E-02 -0.63967200000E-03 0.17588500000E-03 3018.0000000 0.97826500000E-02 -0.26742600000E-02 0.73434000000E-03 986.80000000 0.34146700000E-01 -0.94983100000E-02 0.26177500000E-02 357.40000000 0.10020400000 -0.28934900000E-01 0.79785200000E-02 139.60000000 0.23437200000 -0.74512100000E-01 0.20794000000E-01 57.630000000 0.38243400000 -0.14993800000 0.42444600000E-01 24.600000000 0.31808800000 -0.18946700000 0.56343600000E-01 10.120000000 0.70778800000E-01 0.36327000000E-01 -0.12735800000E-01 4.2830000000 -0.18179900000E-02 0.52881600000 -0.19649500000 1.8050000000 0.21618000000E-02 0.51911500000 -0.35355500000 0.27820000000 0.43229700000E-03 -0.92569500000E-02 0.70091200000 }) (type: [am = s] {exp coef:0} = { 0.61580000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.10550000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 10.978000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 2.0060000000 1.0000000000 }) (type: [am = p am = p] {exp coef:0 coef:1} = { 504.90000000 0.23372800000E-02 -0.55523600000E-03 119.40000000 0.18541000000E-01 -0.44591300000E-02 37.960000000 0.84969300000E-01 -0.20635000000E-01 13.950000000 0.24461500000 -0.61769400000E-01 5.4570000000 0.42276600000 -0.10892400000 2.1770000000 0.36843900000 -0.10559900000 0.28770000000 -0.37900500000E-02 0.57698100000 }) (type: [am = p] {exp coef:0} = { 0.80100000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.97140000000E-01 1.0000000000 }) (type: [am = p] {exp coef:0} = { 7.0840000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 2.7010000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.21600000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.65200000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 12.891000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 4.0560000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.45200000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 8.4620000000 1.0000000000 }) ] % % BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f] % AUGMENTING FUNCTIONS: Tight (2s,2p,2d,1f) sulfur: "cc-pCVTZ": [ (type: [am = s am = s am = s] {exp coef:0 coef:1 coef:2} = { 374100.00000 0.54214000000E-04 -0.14983700000E-04 0.43506600000E-05 56050.000000 0.42085500000E-03 -0.11619800000E-03 0.33714000000E-04 12760.000000 0.22069800000E-02 -0.61158300000E-03 0.17767400000E-03 3615.0000000 0.91925800000E-02 -0.25537000000E-02 0.74111600000E-03 1183.0000000 0.32112300000E-01 -0.90870800000E-02 0.26459100000E-02 428.80000000 0.94668300000E-01 -0.27704500000E-01 0.80748700000E-02 167.80000000 0.22363000000 -0.72002000000E-01 0.21227600000E-01 69.470000000 0.37439300000 -0.14643900000 0.43832300000E-01 29.840000000 0.32910800000 -0.19515000000 0.61271600000E-01 12.720000000 0.84703800000E-01 0.81919300000E-02 -0.36151000000E-02 5.2440000000 0.44085100000E-03 0.51660100000 -0.20451000000 2.2190000000 0.16482700000E-02 0.54217800000 -0.38187100000 0.34900000000 0.30130600000E-03 -0.91807200000E-02 0.71414700000 }) (type: [am = s] {exp coef:0} = { 0.77670000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.13220000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 12.928000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 2.4130000000 1.0000000000 }) (type: [am = p am = p] {exp coef:0 coef:1} = { 574.40000000 0.24226400000E-02 -0.62010200000E-03 135.80000000 0.19279600000E-01 -0.49388200000E-02 43.190000000 0.88540100000E-01 -0.23264700000E-01 15.870000000 0.25465400000 -0.68519500000E-01 6.2080000000 0.43398400000 -0.12389600000 2.4830000000 0.35495300000 -0.96949900000E-01 0.32290000000 -0.50297700000E-02 0.56939400000 }) (type: [am = p] {exp coef:0} = { 0.86880000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.10980000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 8.1140000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 3.1060000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.26900000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.81900000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 15.254000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 4.8450000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.55700000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 10.052000000 1.0000000000 }) ] % % BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f] % AUGMENTING FUNCTIONS: Tight (s,p,d,f) chlorine: "cc-pCVTZ": [ (type: [am = s am = s am = s] {exp coef:0 coef:1 coef:2} = { 456100.00000 0.49297000000E-04 -0.13830400000E-04 0.41854600000E-05 68330.000000 0.38302900000E-03 -0.10727900000E-03 0.32439500000E-04 15550.000000 0.20085400000E-02 -0.56508300000E-03 0.17110500000E-03 4405.0000000 0.83855800000E-02 -0.23613500000E-02 0.71417600000E-03 1439.0000000 0.29470300000E-01 -0.84588600000E-02 0.25670500000E-02 520.40000000 0.87832500000E-01 -0.25963800000E-01 0.78855200000E-02 203.10000000 0.21147300000 -0.68636200000E-01 0.21086700000E-01 83.960000000 0.36536400000 -0.14187400000 0.44226400000E-01 36.200000000 0.34088400000 -0.19931900000 0.65167000000E-01 15.830000000 0.10213300000 -0.19566200000E-01 0.60301200000E-02 6.3340000000 0.31167500000E-02 0.49974100000 -0.20649500000 2.6940000000 0.10575100000E-02 0.56373600000 -0.40587100000 0.43130000000 0.15613600000E-03 -0.83509100000E-02 0.72566100000 }) (type: [am = s] {exp coef:0} = { 0.97680000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.16250000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 15.064000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 2.8740000000 1.0000000000 }) (type: [am = p am = p] {exp coef:0 coef:1} = { 663.30000000 0.24044800000E-02 -0.65214500000E-03 156.80000000 0.19214800000E-01 -0.51944500000E-02 49.980000000 0.88509700000E-01 -0.24693800000E-01 18.420000000 0.25602000000 -0.72816700000E-01 7.2400000000 0.43692700000 -0.13403000000 2.9220000000 0.35033400000 -0.94774200000E-01 0.38180000000 -0.45842300000E-02 0.56466700000 }) (type: [am = p] {exp coef:0} = { 1.0220000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.13010000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 9.4800000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 3.6680000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 1.0460000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.34400000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 17.957000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 5.7600000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.70600000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 11.779000000 1.0000000000 }) ] % % BASIS SET: (15s,9p,2d,1f) -> [5s,4p,2d,1f] % AUGMENTING FUNCTIONS: Tight (2s,2p,2d,1f) argon: "cc-pCVTZ": [ (type: [am = s am = s am = s] {exp coef:0 coef:1 coef:2} = { 545000.00000 0.45582800000E-04 -0.12955100000E-04 0.40499000000E-05 81640.000000 0.35410800000E-03 -0.10042800000E-03 0.31369100000E-04 18580.000000 0.18579700000E-02 -0.52958300000E-03 0.16564600000E-03 5261.0000000 0.77685100000E-02 -0.22139600000E-02 0.69166200000E-03 1717.0000000 0.27423200000E-01 -0.79684500000E-02 0.24979000000E-02 619.90000000 0.82383600000E-01 -0.24580300000E-01 0.77107400000E-02 241.60000000 0.20123000000 -0.65779800000E-01 0.20871400000E-01 99.790000000 0.35678100000 -0.13794200000 0.44396500000E-01 43.150000000 0.34956300000 -0.20163000000 0.68022400000E-01 19.140000000 0.11826600000 -0.41283400000E-01 0.14135000000E-01 7.4880000000 0.56019000000E-02 0.48468000000 -0.20748900000 3.2050000000 0.48347300000E-03 0.57922400000 -0.42504500000 0.52040000000 0.29202500000E-04 -0.72755300000E-02 0.73362700000 }) (type: [am = s] {exp coef:0} = { 1.1960000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 0.19540000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 17.362000000 1.0000000000 }) (type: [am = s] {exp coef:0} = { 3.3780000000 1.0000000000 }) (type: [am = p am = p] {exp coef:0 coef:1} = { 761.80000000 0.23697600000E-02 -0.66721100000E-03 180.20000000 0.19019900000E-01 -0.53271700000E-02 57.500000000 0.88080700000E-01 -0.25549400000E-01 21.240000000 0.25637700000 -0.75719700000E-01 8.3880000000 0.43871100000 -0.14113300000 3.4160000000 0.34756900000 -0.93276800000E-01 0.45230000000 -0.52388200000E-02 0.56245000000 }) (type: [am = p] {exp coef:0} = { 1.2060000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 0.15450000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 11.019000000 1.0000000000 }) (type: [am = p] {exp coef:0} = { 4.3070000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 0.41000000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 1.2540000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 20.706000000 1.0000000000 }) (type: [(am = d puream = 1)] {exp coef:0} = { 6.6810000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 0.89000000000 1.0000000000 }) (type: [(am = f puream = 1)] {exp coef:0} = { 13.674000000 1.0000000000 }) ] )