$SET DEF 2609 $SET VERIFY=NOIMAGE $ASSIGN B2609EZ.PUN FOR007 $ASSIGN H2609EZ.HAM FOR001 $ASSIGN EAV2609EZ.DAT FOR066 $ASSIGN C2609EZ.EIG FOR003 $ASSIGN POOLG:B2609E15 FOR015 $ASSIGN POOLG:B2609E16 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 1 0 0 0 .3 1.5 1 1.0 50 70 70 50 20 10 10 10 10 0 0 0 0 0 0 25.08 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 -1.0 146 630.2 14 LEAST SQUARES 1 1 EAV 1684519.5 0.0 1684519.5 FIXEDHF 1.000 0 0.000 0 s2p4 5g E 2 1 F2(11) 109636.2 0.0 137045.2 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 11349.4 0.0 11349.4 FIXEDHF 1.000 0 0.000 0 s2p4 5g z 5 1 ZETA 2 6.1 0.0 6.1 FIXEDHF 1.000 0 0.000 0 s2p4 5g z 6 1 F2(12) 9873.5 0.0 12341.9 FIXEDHF 0.800 0 0.000 0 s2p4 5g f 7 1 G3(12) 1323.6 0.0 1654.5 FIXEDHF 0.800 0 0.000 0 s2p4 5g g 8 1 G5(12) 935.0 0.0 1168.7 FIXEDHF 0.800 0 0.000 0 s2p4 5g g 9 2 EAV 1819890.6 0.0 1819890.6 FIXEDHF 1.000 0 0.000 0 s2p4 6g E 10 2 F2(11) 109654.0 0.0 137067.5 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 11351.2 0.0 11351.2 FIXEDHF 1.000 0 0.000 0 s2p4 6g z 13 2 ZETA 2 3.5 0.0 3.5 FIXEDHF 1.000 0 0.000 0 s2p4 6g z 14 2 F2(12) 5767.2 0.0 7209.0 FIXEDHF 0.800 0 0.000 0 s2p4 6g f 15 2 G3(12) 1190.9 0.0 1488.7 FIXEDHF 0.800 0 0.000 0 s2p4 6g g 16 2 G5(12) 845.4 0.0 1056.7 FIXEDHF 0.800 0 0.000 0 s2p4 6g g 17 3 EAV 1901366.1 0.0 1901366.1 FIXEDHF 1.000 0 0.000 0 s2p4 7g E 18 3 F2(11) 109675.1 0.0 137093.8 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 11353.7 0.0 11353.7 FIXEDHF 1.000 0 0.000 0 s2p4 7g z 21 3 ZETA 2 2.3 0.0 2.3 FIXEDHF 1.000 0 0.000 0 s2p4 7g z 22 3 F2(12) 3620.5 0.0 4525.6 FIXEDHF 0.800 0 0.000 0 s2p4 7g f 23 3 G3(12) 895.7 0.0 1119.6 FIXEDHF 0.800 0 0.000 0 s2p4 7g g 24 3 G5(12) 637.7 0.0 797.1 FIXEDHF 0.800 0 0.000 0 s2p4 7g g 25 4 EAV 1954206.0 0.0 1954206.0 FIXEDHF 1.000 0 0.000 0 s2p4 8g E 26 4 F2(11) 109689.8 0.0 137112.3 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 11355.6 0.0 11355.6 FIXEDHF 1.000 0 0.000 0 s2p4 8g z 29 4 ZETA 2 1.5 0.0 1.5 FIXEDHF 1.000 0 0.000 0 s2p4 8g z 30 4 F2(12) 2409.2 0.0 3011.5 FIXEDHF 0.800 0 0.000 0 s2p4 8g f 31 4 G3(12) 656.6 0.0 820.7 FIXEDHF 0.800 0 0.000 0 s2p4 8g g 32 4 G5(12) 468.3 0.0 585.4 FIXEDHF 0.800 0 0.000 0 s2p4 8g g 33 5 EAV 1990409.8 0.0 1990409.8 FIXEDHF 1.000 0 0.000 0 s2p4 9g E 34 5 F2(11) 109699.5 0.0 137124.4 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 11356.9 0.0 11356.9 FIXEDHF 1.000 0 0.000 0 s2p4 9g z 37 5 ZETA 2 1.1 0.0 1.1 FIXEDHF 1.000 0 0.000 0 s2p4 9g z 38 5 F2(12) 1680.1 0.0 2100.1 FIXEDHF 0.800 0 0.000 0 s2p4 9g f 39 5 G3(12) 485.6 0.0 607.0 FIXEDHF 0.800 0 0.000 0 s2p4 9g g 40 5 G5(12) 346.8 0.0 433.6 FIXEDHF 0.800 0 0.000 0 s2p4 9g g 41 6 EAV 1902412.3 0.0 1902412.3 FIXEDHF 1.000 0 0.000 0 s2p4 7i E 42 6 F2(11) 109723.2 0.0 137154.0 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 11360.3 0.0 11360.3 FIXEDHF 1.000 0 0.000 0 s2p4 7i z 45 6 ZETA 3 0.8 0.0 0.8 FIXEDHF 1.000 0 0.000 0 s2p4 7i z 46 6 F2(13) 1151.2 0.0 1439.0 FIXEDHF 0.800 0 0.000 0 s2p4 7i f 47 6 G5(13) 1.0 0.0 1.2 FIXEDHF 0.800 0 0.000 0 s2p4 7i g 48 6 G7(13) 0.8 0.0 0.9 FIXEDHF 0.800 0 0.000 0 s2p4 7i g 49 7 EAV 1954899.3 0.0 1954899.3 FIXEDHF 1.000 0 0.000 0 s2p4 8i E 50 7 F2(11) 109723.1 0.0 137153.9 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 11360.3 0.0 11360.3 FIXEDHF 1.000 0 0.000 0 s2p4 8i z 53 7 ZETA 3 0.5 0.0 0.5 FIXEDHF 1.000 0 0.000 0 s2p4 8i z 54 7 F2(13) 771.6 0.0 964.5 FIXEDHF 0.800 0 0.000 0 s2p4 8i f 55 7 G5(13) 1.4 0.0 1.8 FIXEDHF 0.800 0 0.000 0 s2p4 8i g 56 7 G7(13) 1.1 0.0 1.4 FIXEDHF 0.800 0 0.000 0 s2p4 8i g 57 8 EAV 1990898.0 0.0 1990898.0 FIXEDHF 1.000 0 0.000 0 s2p4 9i E 58 8 F2(11) 109723.1 0.0 137153.9 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 11360.3 0.0 11360.3 FIXEDHF 1.000 0 0.000 0 s2p4 9i z 61 8 ZETA 3 0.4 0.0 0.4 FIXEDHF 1.000 0 0.000 0 s2p4 9i z 62 8 F2(13) 542.3 0.0 677.9 FIXEDHF 0.800 0 0.000 0 s2p4 9i f 63 8 G5(13) 1.5 0.0 1.9 FIXEDHF 0.800 0 0.000 0 s2p4 9i g 64 8 G7(13) 1.2 0.0 1.5 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 5720.2 0.0 7150.3 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 6g 67 12 3E1212 1252.2 0.0 1565.2 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 6g 68 12 5E1212 886.3 0.0 1107.9 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 4001.8 0.0 5002.3 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7g 71 13 3E1212 1081.6 0.0 1352.0 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7g 72 13 5E1212 766.2 0.0 957.8 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 3033.3 0.0 3791.6 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8g 75 14 3E1212 922.8 0.0 1153.5 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8g 76 14 5E1212 654.0 0.0 817.5 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 2414.3 0.0 3017.9 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9g 79 15 3E1212 791.5 0.0 989.3 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9g 80 15 5E1212 561.0 0.0 701.3 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9g 81 16 2D1213 1658.4 0.0 2073.1 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7i 82 16 5E1213 25.0 0.0 31.2 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7i 83 17 2D1213 1648.1 0.0 2060.1 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8i 84 17 5E1213 30.9 0.0 38.6 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8i 85 18 2D1213 1496.4 0.0 1870.5 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9i 86 18 5E1213 32.0 0.0 40.0 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 4037.5 0.0 5046.9 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7g 89 23 3E1212 1031.9 0.0 1289.8 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7g 90 23 5E1212 733.4 0.0 916.8 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 3084.0 0.0 3855.0 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8g 93 24 3E1212 882.1 0.0 1102.7 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8g 94 24 5E1212 627.4 0.0 784.3 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 2467.7 0.0 3084.6 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9g 97 25 3E1212 757.6 0.0 947.0 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9g 98 25 5E1212 539.1 0.0 673.8 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9g 99 26 2D1213 -414.9 0.0 -518.6 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7i 100 26 5E1213 22.4 0.0 28.0 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7i 101 27 2D1213 124.5 0.0 155.6 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8i 102 27 5E1213 27.8 0.0 34.7 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8i 103 28 2D1213 326.3 0.0 407.9 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9i 104 28 5E1213 28.9 0.0 36.1 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 2757.4 0.0 3446.8 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8g 107 34 3E1212 766.6 0.0 958.2 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8g 108 34 5E1212 546.2 0.0 682.8 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 2214.3 0.0 2767.9 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9g 111 35 3E1212 658.9 0.0 823.6 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9g 112 35 5E1212 469.7 0.0 587.2 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9g 113 36 2D1213 -10.6 0.0 -13.3 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 7i 114 36 5E1213 18.8 0.0 23.4 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 7i 115 37 2D1213 -226.4 0.0 -283.0 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8i 116 37 5E1213 23.2 0.0 29.1 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8i 117 38 2D1213 -80.2 0.0 -100.3 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9i 118 38 5E1213 24.2 0.0 30.3 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 1927.8 0.0 2409.7 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9g 121 45 3E1212 564.6 0.0 705.7 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9g 122 45 5E1212 403.0 0.0 503.7 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9g 123 46 2D1213 -4.8 0.0 -5.9 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 7i 124 46 5E1213 15.7 0.0 19.6 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 7i 125 47 2D1213 -11.4 0.0 -14.2 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 8i 126 47 5E1213 19.4 0.0 24.3 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 8i 127 48 2D1213 -122.9 0.0 -153.6 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9i 128 48 5E1213 20.3 0.0 25.3 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9i 129 56 2D1213 -2.1 0.0 -2.6 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 7i 130 56 5E1213 13.2 0.0 16.5 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 7i 131 57 2D1213 -6.3 0.0 -7.9 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 8i 132 57 5E1213 16.4 0.0 20.6 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 8i 133 58 2D1213 -10.4 0.0 -13.0 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 9i 134 58 5E1213 17.1 0.0 21.4 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 642.4 0.0 803.0 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 8i 137 67 5E1313 1.2 0.0 1.5 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 8i 138 67 7E1313 0.9 0.0 1.1 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 446.6 0.0 558.3 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 9i 141 68 5E1313 1.2 0.0 1.5 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 9i 142 68 7E1313 0.9 0.0 1.2 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 533.3 0.0 666.7 FIXEDHF 0.800 0 0.000 0 s2p4 8i -s2p4 9i 145 78 5E1313 1.5 0.0 1.9 FIXEDHF 0.800 0 0.000 0 s2p4 8i -s2p4 9i 146 78 7E1313 1.1 0.0 1.4 FIXEDHF 0.800 0 0.000 0 s2p4 8i -s2p4 9i