$SET DEF 2306 $SET VERIFY=NOIMAGE $ASSIGN B2306EZ.PUN FOR007 $ASSIGN H2306EZ.HAM FOR001 $ASSIGN EAV2306EZ.DAT FOR066 $ASSIGN B2306E.EIG FOR003 $ASSIGN POOLG:B2306E15 FOR015 $ASSIGN POOLG:B2306E16 FOR016 $RUN CRAY:LEAST3007 1Sugar, J. and Corliss, C. 1985. J.Phys.Chem.Ref.Data 14,Suppl. 2, 1-665. 2 3 4 5 6 7 8 9 0 0 0 0 .3 1.5 2 1.0 30 50 50 30 20 10 10 10 10 0 0 0 0 0 0 23.06 s2p4 5g s2p4 6g s2p4 7g s2p4 8g s2p4 9g s2p4 7i s2p4 8i s2p4 9i -1. 0 -1.0 0 -1.0 0 -1.0 0 -1.0 0 -1.0 0 -1.0 0 -1.0 0 -1.0 146 30.4 13 LEAST SQUARES 1 1 EAV 1007632.9 0.0 1007632.9 FIXEDHF 1.000 0 0.000 0 s2p4 5g E 2 1 F2(11) 89541.7 0.0 111927.1 FIXEDHF 0.800 0 0.000 0 s2p4 5g F 3 1 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.000 0 s2p4 5g 4 1 ZETA 1 5651.5 0.0 5651.5 FIXEDHF 1.000 0 0.000 0 s2p4 5g z 5 1 ZETA 2 1.6 0.0 1.6 FIXEDHF 1.000 0 0.000 0 s2p4 5g z 6 1 F2(12) 5089.6 0.0 6362.0 FIXEDHF 0.800 0 0.000 0 s2p4 5g f 7 1 G3(12) 420.5 0.0 525.7 FIXEDHF 0.800 0 0.000 0 s2p4 5g g 8 1 G5(12) 296.2 0.0 370.2 FIXEDHF 0.800 0 0.000 0 s2p4 5g g 9 2 EAV 1073939.9 0.0 1073939.9 FIXEDHF 1.000 0 0.000 0 s2p4 6g E 10 2 F2(11) 89547.5 0.0 111934.4 FIXEDHF 0.800 0 0.000 0 s2p4 6g F 11 2 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.000 0 s2p4 6g 12 2 ZETA 1 5651.8 0.0 5651.8 FIXEDHF 1.000 0 0.000 0 s2p4 6g z 13 2 ZETA 2 0.9 0.0 0.9 FIXEDHF 1.000 0 0.000 0 s2p4 6g z 14 2 F2(12) 3008.1 0.0 3760.1 FIXEDHF 0.800 0 0.000 0 s2p4 6g f 15 2 G3(12) 404.9 0.0 506.1 FIXEDHF 0.800 0 0.000 0 s2p4 6g g 16 2 G5(12) 286.2 0.0 357.7 FIXEDHF 0.800 0 0.000 0 s2p4 6g g 17 3 EAV 1113891.3 0.0 1113891.3 FIXEDHF 1.000 0 0.000 0 s2p4 7g E 18 3 F2(11) 89557.5 0.0 111946.9 FIXEDHF 0.800 0 0.000 0 s2p4 7g F 19 3 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.000 0 s2p4 7g 20 3 ZETA 1 5652.5 0.0 5652.5 FIXEDHF 1.000 0 0.000 0 s2p4 7g z 21 3 ZETA 2 0.6 0.0 0.6 FIXEDHF 1.000 0 0.000 0 s2p4 7g z 22 3 F2(12) 1913.6 0.0 2392.0 FIXEDHF 0.800 0 0.000 0 s2p4 7g f 23 3 G3(12) 318.5 0.0 398.1 FIXEDHF 0.800 0 0.000 0 s2p4 7g g 24 3 G5(12) 225.6 0.0 282.0 FIXEDHF 0.800 0 0.000 0 s2p4 7g g 25 4 EAV 1139795.5 0.0 1139795.5 FIXEDHF 1.000 0 0.000 0 s2p4 8g E 26 4 F2(11) 89565.2 0.0 111956.5 FIXEDHF 0.800 0 0.000 0 s2p4 8g F 27 4 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.000 0 s2p4 8g 28 4 ZETA 1 5653.0 0.0 5653.0 FIXEDHF 1.000 0 0.000 0 s2p4 8g z 29 4 ZETA 2 0.4 0.0 0.4 FIXEDHF 1.000 0 0.000 0 s2p4 8g z 30 4 F2(12) 1287.6 0.0 1609.5 FIXEDHF 0.800 0 0.000 0 s2p4 8g f 31 4 G3(12) 240.8 0.0 301.0 FIXEDHF 0.800 0 0.000 0 s2p4 8g g 32 4 G5(12) 170.8 0.0 213.5 FIXEDHF 0.800 0 0.000 0 s2p4 8g g 33 5 EAV 1157542.8 0.0 1157542.8 FIXEDHF 1.000 0 0.000 0 s2p4 9g E 34 5 F2(11) 89570.6 0.0 111963.3 FIXEDHF 0.800 0 0.000 0 s2p4 9g F 35 5 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.000 0 s2p4 9g 36 5 ZETA 1 5653.4 0.0 5653.4 FIXEDHF 1.000 0 0.000 0 s2p4 9g z 37 5 ZETA 2 0.3 0.0 0.3 FIXEDHF 1.000 0 0.000 0 s2p4 9g z 38 5 F2(12) 905.8 0.0 1132.3 FIXEDHF 0.800 0 0.000 0 s2p4 9g f 39 5 G3(12) 182.0 0.0 227.5 FIXEDHF 0.800 0 0.000 0 s2p4 9g g 40 5 G5(12) 129.2 0.0 161.5 FIXEDHF 0.800 0 0.000 0 s2p4 9g g 41 6 EAV 1114433.6 0.0 1114433.6 FIXEDHF 1.000 0 0.000 0 s2p4 7i E 42 6 F2(11) 89585.3 0.0 111981.6 FIXEDHF 0.800 0 0.000 0 s2p4 7i F 43 6 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.000 0 s2p4 7i 44 6 ZETA 1 5654.5 0.0 5654.5 FIXEDHF 1.000 0 0.000 0 s2p4 7i z 45 6 ZETA 3 0.2 0.0 0.2 FIXEDHF 1.000 0 0.000 0 s2p4 7i z 46 6 F2(13) 594.5 0.0 743.1 FIXEDHF 0.800 0 0.000 0 s2p4 7i f 47 6 G5(13) 0.2 0.0 0.2 FIXEDHF 0.800 0 0.000 0 s2p4 7i g 48 6 G7(13) 0.1 0.0 0.2 FIXEDHF 0.800 0 0.000 0 s2p4 7i g 49 7 EAV 1140150.9 0.0 1140150.9 FIXEDHF 1.000 0 0.000 0 s2p4 8i E 50 7 F2(11) 89585.3 0.0 111981.6 FIXEDHF 0.800 0 0.000 0 s2p4 8i F 51 7 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.000 0 s2p4 8i 52 7 ZETA 1 5654.5 0.0 5654.5 FIXEDHF 1.000 0 0.000 0 s2p4 8i z 53 7 ZETA 3 0.2 0.0 0.2 FIXEDHF 1.000 0 0.000 0 s2p4 8i z 54 7 F2(13) 398.3 0.0 497.9 FIXEDHF 0.800 0 0.000 0 s2p4 8i f 55 7 G5(13) 0.3 0.0 0.3 FIXEDHF 0.800 0 0.000 0 s2p4 8i g 56 7 G7(13) 0.2 0.0 0.3 FIXEDHF 0.800 0 0.000 0 s2p4 8i g 57 8 EAV 1157787.5 0.0 1157787.5 FIXEDHF 1.000 0 0.000 0 s2p4 9i E 58 8 F2(11) 89585.3 0.0 111981.6 FIXEDHF 0.800 0 0.000 0 s2p4 9i F 59 8 ALPHA 0.0 0.0 0.0 FIXED 1.000 0 0.000 0 s2p4 9i 60 8 ZETA 1 5654.5 0.0 5654.5 FIXEDHF 1.000 0 0.000 0 s2p4 9i z 61 8 ZETA 3 0.1 0.0 0.1 FIXEDHF 1.000 0 0.000 0 s2p4 9i z 62 8 F2(13) 279.8 0.0 349.8 FIXEDHF 0.800 0 0.000 0 s2p4 9i f 63 8 G5(13) 0.3 0.0 0.4 FIXEDHF 0.800 0 0.000 0 s2p4 9i g 64 8 G7(13) 0.2 0.0 0.3 FIXEDHF 0.800 0 0.000 0 s2p4 9i g 65 12 0D1212 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 6g 66 12 2D1212 2980.0 0.0 3725.0 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 6g 67 12 3E1212 411.9 0.0 514.9 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 6g 68 12 5E1212 290.6 0.0 363.2 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 6g 69 13 0D1212 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7g 70 13 2D1212 2107.7 0.0 2634.6 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7g 71 13 3E1212 364.4 0.0 455.5 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7g 72 13 5E1212 257.2 0.0 321.5 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7g 73 14 0D1212 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8g 74 14 2D1212 1611.2 0.0 2014.1 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8g 75 14 3E1212 316.1 0.0 395.1 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8g 76 14 5E1212 223.2 0.0 279.0 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8g 77 15 0D1212 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9g 78 15 2D1212 1290.6 0.0 1613.2 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9g 79 15 3E1212 274.3 0.0 342.9 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9g 80 15 5E1212 193.7 0.0 242.2 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9g 81 16 2D1213 858.6 0.0 1073.2 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7i 82 16 5E1213 6.1 0.0 7.6 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7i 83 17 2D1213 851.7 0.0 1064.6 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8i 84 17 5E1213 7.6 0.0 9.5 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8i 85 18 2D1213 772.4 0.0 965.5 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9i 86 18 5E1213 7.9 0.0 9.9 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9i 87 23 0D1212 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7g 88 23 2D1212 2127.2 0.0 2659.0 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7g 89 23 3E1212 358.9 0.0 448.6 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7g 90 23 5E1212 253.9 0.0 317.4 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7g 91 24 0D1212 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8g 92 24 2D1212 1638.0 0.0 2047.5 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8g 93 24 3E1212 311.7 0.0 389.7 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8g 94 24 5E1212 220.7 0.0 275.8 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8g 95 25 0D1212 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9g 96 25 2D1212 1318.6 0.0 1648.3 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9g 97 25 3E1212 270.8 0.0 338.5 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9g 98 25 5E1212 191.7 0.0 239.7 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9g 99 26 2D1213 -207.0 0.0 -258.8 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7i 100 26 5E1213 5.7 0.0 7.2 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7i 101 27 2D1213 72.4 0.0 90.5 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8i 102 27 5E1213 7.1 0.0 8.9 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8i 103 28 2D1213 175.5 0.0 219.4 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9i 104 28 5E1213 7.5 0.0 9.3 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9i 105 34 0D1212 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8g 106 34 2D1212 1469.2 0.0 1836.5 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8g 107 34 3E1212 276.8 0.0 346.1 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8g 108 34 5E1212 196.2 0.0 245.3 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8g 109 35 0D1212 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9g 110 35 2D1212 1186.9 0.0 1483.7 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9g 111 35 3E1212 240.6 0.0 300.8 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9g 112 35 5E1212 170.6 0.0 213.3 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9g 113 36 2D1213 -3.1 0.0 -3.9 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 7i 114 36 5E1213 4.9 0.0 6.2 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 7i 115 37 2D1213 -111.9 0.0 -139.9 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8i 116 37 5E1213 6.2 0.0 7.7 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8i 117 38 2D1213 -35.3 0.0 -44.1 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9i 118 38 5E1213 6.4 0.0 8.1 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9i 119 45 0D1212 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9g 120 45 2D1212 1036.8 0.0 1295.9 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9g 121 45 3E1212 209.3 0.0 261.6 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9g 122 45 5E1212 148.5 0.0 185.7 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9g 123 46 2D1213 -0.4 0.0 -0.5 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 7i 124 46 5E1213 4.2 0.0 5.3 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 7i 125 47 2D1213 -3.5 0.0 -4.3 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 8i 126 47 5E1213 5.3 0.0 6.6 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 8i 127 48 2D1213 -60.0 0.0 -75.1 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9i 128 48 5E1213 5.5 0.0 6.9 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9i 129 56 2D1213 0.6 0.0 0.8 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 7i 130 56 5E1213 3.6 0.0 4.5 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 7i 131 57 2D1213 -1.2 0.0 -1.5 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 8i 132 57 5E1213 4.5 0.0 5.6 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 8i 133 58 2D1213 -3.3 0.0 -4.1 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 9i 134 58 5E1213 4.7 0.0 5.9 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 9i 135 67 0D1313 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 8i 136 67 2D1313 331.6 0.0 414.6 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 8i 137 67 5E1313 0.2 0.0 0.3 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 8i 138 67 7E1313 0.2 0.0 0.2 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 8i 139 68 0D1313 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 9i 140 68 2D1313 230.6 0.0 288.2 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 9i 141 68 5E1313 0.2 0.0 0.3 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 9i 142 68 7E1313 0.2 0.0 0.2 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 9i 143 78 0D1313 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 8i -s2p4 9i 144 78 2D1313 275.3 0.0 344.1 FIXEDHF 0.800 0 0.000 0 s2p4 8i -s2p4 9i 145 78 5E1313 0.3 0.0 0.4 FIXEDHF 0.800 0 0.000 0 s2p4 8i -s2p4 9i 146 78 7E1313 0.2 0.0 0.3 FIXEDHF 0.800 0 0.000 0 s2p4 8i -s2p4 9i