1# 6-311+G*-J EMSL Basis Set Exchange Library 7/12/16 10:31 AM 2# Elements References 3# -------- ---------- 4# H C N O: R. Krishnan, J.S. Binkley, R. Seeger and J.A. Pople, Selfconsistent molecular orbital methods. XX. A basis set for correlated wave functions, J. Chem. Phys. 72, 650-654 (1980). 5# H C N O: T. Clark, J. Chandrasekhar, G.W. Spitznagel and P. von R. Schleyer, Efficient Diffuse Function- Augmented Basis Sets for Anion Calculations. III.* The 3-21+G Basis Set for First-Row Elements, Li-F, J. Comp. Chem. 4, 294-301 (1983). 6# H C N O: H. Kjær and S. P. A. Sauer, Pople style basis sets for the calculation of NMR spin-spin coupling constants: the 6-31G-J and 6-311G-J basis sets, J. Chem. Theory Comput. 7, 4070-4076 (2011). 7# 8 9 10 11basis "H_6-311+G*-J" SPHERICAL 12H S 13 118753.0892189 0.00000034 14 5170.23631942 0.00001503 15 340.31345127 0.00037853 16H S 17 33.8650000 1.0000000 18H S 19 5.0947900 1.0000000 20H S 21 1.1587900 1.0000000 22H S 23 0.3258400 1.0000000 24H S 25 0.1027410 1.0000000 26end 27basis "C_6-311+G*-J" SPHERICAL 28C S 29 16876193.1394200 0.00000006 30 717812.0184378 0.00000265 31 46416.99275025 0.00006807 32 4563.2400000 0.00105552 33 682.0240000 0.00866603 34 154.9730000 0.04301032 35 1.8277300 0.43340136 36C S 37 44.4553000 1.0000000 38C S 39 13.0290000 1.0000000 40C S 41 20.9642000 1.0000000 42C S 43 4.8033100 1.0000000 44C S 45 1.4593300 1.0000000 46C S 47 0.4834560 1.0000000 48C S 49 0.1455850 1.0000000 50C S 51 0.0438000 1.0000000 52C P 53 121.32953805 0.00075096 54 20.9642000 0.01110197 55 4.8033100 0.07021793 56 1.4593300 0.23201981 57C P 58 0.4834560 1.0000000 59C P 60 0.1455850 1.0000000 61C P 62 0.0438000 1.0000000 63C D 64 0.6260000 1.0000000 65end 66basis "N_6-311+G*-J" SPHERICAL 67N S 68 23421322.3838400 0.00000006 69 988674.6264273 0.00000262 70 63798.90182836 0.00006752 71 6293.4800000 0.00103995 72 949.0440000 0.00840880 73 218.7760000 0.04094490 74 2.7202300 0.43311373 75N S 76 63.6916000 1.0000000 77N S 78 18.8282000 1.0000000 79N S 80 30.6331000 1.0000000 81N S 82 7.0261400 1.0000000 83N S 84 2.1120500 1.0000000 85N S 86 0.6840090 1.0000000 87N S 88 0.2008780 1.0000000 89N S 90 0.0639000 1.0000000 91N P 92 175.03570330 0.00074214 93 30.6331000 0.01117529 94 7.0261400 0.07350563 95 2.1120500 0.24667585 96N P 97 0.6840090 1.0000000 98N P 99 0.2008780 1.0000000 100N P 101 0.0639000 1.0000000 102N D 103 0.9130000 1.0000000 104end 105basis "O_6-311+G*-J" SPHERICAL 106O S 107 31660948.4326500 0.00000005 108 1341747.4801660 0.00000251 109 86856.41933057 0.00006440 110 8588.5000000 0.00098884 111 1297.2300000 0.00798975 112 299.2960000 0.03894177 113 3.7400400 0.43596773 114O S 115 87.3771000 1.0000000 116O S 117 25.6789000 1.0000000 118O S 119 42.1175000 1.0000000 120O S 121 9.6283700 1.0000000 122O S 123 2.8533200 1.0000000 124O S 125 0.9056610 1.0000000 126O S 127 0.2556110 1.0000000 128O S 129 0.0845000 1.0000000 130O P 131 238.82507403 0.00071107 132 42.1175000 0.01088929 133 9.6283700 0.07471358 134 2.8533200 0.25205556 135O P 136 0.9056610 1.0000000 137O P 138 0.2556110 1.0000000 139O P 140 0.0845000 1.0000000 141O D 142 1.2920000 1.0000000 143end 144