$SET DEF 2407 $SET VERIFY=NOIMAGE $ASSIGN B2407EZ.PUN FOR007 $ASSIGN H2407EZ.HAM FOR001 $ASSIGN EAV2407EZ.DAT FOR066 $ASSIGN B2407E.EIG FOR003 $ASSIGN POOLG:B2407E15 FOR015 $ASSIGN POOLG:B2407E16 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 0.6 30 50 50 30 20 10 10 10 10 0 0 0 0 0 0 24.07 s2p4 5g s2p4 6g s2p4 7g s2p4 8g s2p4 9g s2p4 7i s2p4 8i s2p4 9i -1. -1. -1. -1. -1. 0 -1.0 0 -1.0 0 -1.0 0 -1.0 146 1049.7 20 LEAST SQUARES 1 1 EAV 1216962.3 0.0 1216962.3 FIXEDHF 1.000 0 0.000 0 s2p4 5g E 2 1 F2(22) 96285.9 0.0 120357.4 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 2 7237.4 0.0 7237.4 FIXEDHF 1.000 0 0.000 0 s2p4 5g z 5 1 ZETA 4 2.6 0.0 2.6 FIXEDHF 1.000 0 0.000 0 s2p4 5g z 6 1 F2(24) 6574.4 0.0 8218.0 FIXEDHF 0.800 0 0.000 0 s2p4 5g f 7 1 G3(24) 663.3 0.0 829.1 FIXEDHF 0.800 0 0.000 0 s2p4 5g g 8 1 G5(24) 467.7 0.0 584.6 FIXEDHF 0.800 0 0.000 0 s2p4 5g g 9 2 EAV 1303599.8 0.0 1303599.8 FIXEDHF 1.000 0 0.000 0 s2p4 6g E 10 2 F2(22) 96295.2 0.0 120369.0 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 2 7238.0 0.0 7238.0 FIXEDHF 1.000 0 0.000 0 s2p4 6g z 13 2 ZETA 4 1.5 0.0 1.5 FIXEDHF 1.000 0 0.000 0 s2p4 6g z 14 2 F2(24) 3874.9 0.0 4843.6 FIXEDHF 0.800 0 0.000 0 s2p4 6g f 15 2 G3(24) 623.7 0.0 779.6 FIXEDHF 0.800 0 0.000 0 s2p4 6g g 16 2 G5(24) 441.5 0.0 551.9 FIXEDHF 0.800 0 0.000 0 s2p4 6g g 17 3 EAV 1355772.0 0.0 1355772.0 FIXEDHF 1.000 0 0.000 0 s2p4 7g E 18 3 F2(22) 96308.9 0.0 120386.1 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 2 7239.1 0.0 7239.1 FIXEDHF 1.000 0 0.000 0 s2p4 7g z 21 3 ZETA 4 1.0 0.0 1.0 FIXEDHF 1.000 0 0.000 0 s2p4 7g z 22 3 F2(24) 2455.2 0.0 3068.9 FIXEDHF 0.800 0 0.000 0 s2p4 7g f 23 3 G3(24) 482.8 0.0 603.5 FIXEDHF 0.800 0 0.000 0 s2p4 7g g 24 3 G5(24) 342.6 0.0 428.3 FIXEDHF 0.800 0 0.000 0 s2p4 7g g 25 4 EAV 1389600.1 0.0 1389600.1 FIXEDHF 1.000 0 0.000 0 s2p4 8g E 26 4 F2(22) 96319.1 0.0 120398.9 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 2 7240.0 0.0 7240.0 FIXEDHF 1.000 0 0.000 0 s2p4 8g z 29 4 ZETA 4 0.7 0.0 0.7 FIXEDHF 1.000 0 0.000 0 s2p4 8g z 30 4 F2(24) 1646.0 0.0 2057.5 FIXEDHF 0.800 0 0.000 0 s2p4 8g f 31 4 G3(24) 360.9 0.0 451.1 FIXEDHF 0.800 0 0.000 0 s2p4 8g g 32 4 G5(24) 256.5 0.0 320.6 FIXEDHF 0.800 0 0.000 0 s2p4 8g g 33 5 EAV 1412775.4 0.0 1412775.4 FIXEDHF 1.000 0 0.000 0 s2p4 9g E 34 5 F2(22) 96326.1 0.0 120407.6 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 2 7240.6 0.0 7240.6 FIXEDHF 1.000 0 0.000 0 s2p4 9g z 37 5 ZETA 4 0.5 0.0 0.5 FIXEDHF 1.000 0 0.000 0 s2p4 9g z 38 5 F2(24) 1154.3 0.0 1442.9 FIXEDHF 0.800 0 0.000 0 s2p4 9g f 39 5 G3(24) 270.6 0.0 338.2 FIXEDHF 0.800 0 0.000 0 s2p4 9g g 40 5 G5(24) 192.5 0.0 240.6 FIXEDHF 0.800 0 0.000 0 s2p4 9g g 41 6 EAV 1356463.0 0.0 1356463.0 FIXEDHF 1.000 0 0.000 0 s2p4 7i E 42 6 F2(22) 96344.3 0.0 120430.4 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 2 7242.4 0.0 7242.4 FIXEDHF 1.000 0 0.000 0 s2p4 7i z 45 6 ZETA 5 0.3 0.0 0.3 FIXEDHF 1.000 0 0.000 0 s2p4 7i z 46 6 F2(25) 766.2 0.0 957.8 FIXEDHF 0.800 0 0.000 0 s2p4 7i f 47 6 G5(25) 0.4 0.0 0.4 FIXEDHF 0.800 0 0.000 0 s2p4 7i g 48 6 G7(25) 0.3 0.0 0.3 FIXEDHF 0.800 0 0.000 0 s2p4 7i g 49 7 EAV 1390053.8 0.0 1390053.8 FIXEDHF 1.000 0 0.000 0 s2p4 8i E 50 7 F2(22) 96344.2 0.0 120430.3 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 2 7242.4 0.0 7242.4 FIXEDHF 1.000 0 0.000 0 s2p4 8i z 53 7 ZETA 5 0.2 0.0 0.2 FIXEDHF 1.000 0 0.000 0 s2p4 8i z 54 7 F2(25) 513.5 0.0 641.9 FIXEDHF 0.800 0 0.000 0 s2p4 8i f 55 7 G5(25) 0.5 0.0 0.7 FIXEDHF 0.800 0 0.000 0 s2p4 8i g 56 7 G7(25) 0.4 0.0 0.5 FIXEDHF 0.800 0 0.000 0 s2p4 8i g 57 8 EAV 1413089.9 0.0 1413089.9 FIXEDHF 1.000 0 0.000 0 s2p4 9i E 58 8 F2(22) 96344.2 0.0 120430.3 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 2 7242.4 0.0 7242.4 FIXEDHF 1.000 0 0.000 0 s2p4 9i z 61 8 ZETA 5 0.2 0.0 0.2 FIXEDHF 1.000 0 0.000 0 s2p4 9i z 62 8 F2(25) 360.8 0.0 451.0 FIXEDHF 0.800 0 0.000 0 s2p4 9i f 63 8 G5(25) 0.6 0.0 0.7 FIXEDHF 0.800 0 0.000 0 s2p4 9i g 64 8 G7(25) 0.4 0.0 0.6 FIXEDHF 0.800 0 0.000 0 s2p4 9i g 65 12 0D2424 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 6g 66 12 2D2424 3839.1 0.0 4798.9 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 6g 67 12 3E2424 641.9 0.0 802.4 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 6g 68 12 5E2424 453.3 0.0 566.7 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 6g 69 13 0D2424 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7g 70 13 2D2424 2706.0 0.0 3382.5 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7g 71 13 3E2424 563.0 0.0 703.7 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7g 72 13 5E2424 397.9 0.0 497.4 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7g 73 14 0D2424 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8g 74 14 2D2424 2062.7 0.0 2578.4 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8g 75 14 3E2424 485.4 0.0 606.8 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8g 76 14 5E2424 343.2 0.0 429.0 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8g 77 15 0D2424 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9g 78 15 2D2424 1648.5 0.0 2060.6 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9g 79 15 3E2424 419.4 0.0 524.3 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9g 80 15 5E2424 296.6 0.0 370.8 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9g 81 16 2D2425 1105.8 0.0 1382.2 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7i 82 16 5E2425 10.6 0.0 13.3 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7i 83 17 2D2425 1097.7 0.0 1372.1 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8i 84 17 5E2425 13.2 0.0 16.5 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8i 85 18 2D2425 995.9 0.0 1244.9 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9i 86 18 5E2425 13.8 0.0 17.2 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9i 87 23 0D2424 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7g 88 23 2D2424 2732.1 0.0 3415.1 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7g 89 23 3E2424 548.4 0.0 685.5 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7g 90 23 5E2424 388.6 0.0 485.8 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7g 91 24 0D2424 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8g 92 24 2D2424 2098.3 0.0 2622.8 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8g 93 24 3E2424 473.5 0.0 591.9 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8g 94 24 5E2424 335.8 0.0 419.7 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8g 95 25 0D2424 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9g 96 25 2D2424 1685.6 0.0 2107.0 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9g 97 25 3E2424 409.6 0.0 512.0 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9g 98 25 5E2424 290.6 0.0 363.2 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9g 99 26 2D2425 -270.3 0.0 -337.9 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7i 100 26 5E2425 9.8 0.0 12.3 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7i 101 27 2D2425 89.4 0.0 111.8 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8i 102 27 5E2425 12.2 0.0 15.3 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8i 103 28 2D2425 222.9 0.0 278.6 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9i 104 28 5E2425 12.8 0.0 16.0 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9i 105 34 0D2424 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8g 106 34 2D2424 1880.2 0.0 2350.3 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8g 107 34 3E2424 417.3 0.0 521.6 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8g 108 34 5E2424 296.3 0.0 370.4 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8g 109 35 0D2424 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9g 110 35 2D2424 1515.8 0.0 1894.8 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9g 111 35 3E2424 361.1 0.0 451.4 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9g 112 35 5E2424 256.6 0.0 320.7 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9g 113 36 2D2425 -5.1 0.0 -6.3 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 7i 114 36 5E2425 8.4 0.0 10.5 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 7i 115 37 2D2425 -146.7 0.0 -183.4 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8i 116 37 5E2425 10.5 0.0 13.1 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8i 117 38 2D2425 -48.5 0.0 -60.6 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9i 118 38 5E2425 10.9 0.0 13.6 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9i 119 45 0D2424 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9g 120 45 2D2424 1322.5 0.0 1653.1 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9g 121 45 3E2424 312.4 0.0 390.5 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9g 122 45 5E2424 222.2 0.0 277.7 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9g 123 46 2D2425 -1.4 0.0 -1.8 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 7i 124 46 5E2425 7.1 0.0 8.9 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 7i 125 47 2D2425 -5.6 0.0 -7.0 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 8i 126 47 5E2425 8.9 0.0 11.1 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 8i 127 48 2D2425 -79.0 0.0 -98.8 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9i 128 48 5E2425 9.3 0.0 11.6 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9i 129 56 2D2425 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 7i 130 56 5E2425 6.1 0.0 7.6 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 7i 131 57 2D2425 -2.5 0.0 -3.1 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 8i 132 57 5E2425 7.6 0.0 9.4 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 8i 133 58 2D2425 -5.2 0.0 -6.4 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 9i 134 58 5E2425 7.9 0.0 9.9 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 9i 135 67 0D2525 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 8i 136 67 2D2525 427.5 0.0 534.4 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 8i 137 67 5E2525 0.4 0.0 0.5 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 8i 138 67 7E2525 0.3 0.0 0.4 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 8i 139 68 0D2525 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 9i 140 68 2D2525 297.2 0.0 371.5 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 9i 141 68 5E2525 0.4 0.0 0.6 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 9i 142 68 7E2525 0.3 0.0 0.4 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 9i 143 78 0D2525 0.0 0.0 0.0 FIXEDHF 0.800 0 0.000 0 s2p4 8i -s2p4 9i 144 78 2D2525 354.9 0.0 443.6 FIXEDHF 0.800 0 0.000 0 s2p4 8i -s2p4 9i 145 78 5E2525 0.6 0.0 0.7 FIXEDHF 0.800 0 0.000 0 s2p4 8i -s2p4 9i 146 78 7E2525 0.4 0.0 0.5 FIXEDHF 0.800 0 0.000 0 s2p4 8i -s2p4 9i