$SET DEF 2508 $SET VERIFY=NOIMAGE $ASSIGN B2508EZ.PUN FOR007 $ASSIGN H2508EZ.HAM FOR001 $ASSIGN EAV2508EZ.DAT FOR066 $ASSIGN B2508E.EIG FOR003 $ASSIGN POOLG:B2508E15 FOR015 $ASSIGN POOLG:B2508E16 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 25.08 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 1442610.9 0.0 1442610.9 FIXEDHF 1.000 0 0.000 0 s2p4 5g E 2 1 F2(11) 102980.1 0.0 128725.2 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 9124.7 0.0 9124.7 FIXEDHF 1.000 0 0.000 0 s2p4 5g z 5 1 ZETA 2 4.1 0.0 4.1 FIXEDHF 1.000 0 0.000 0 s2p4 5g z 6 1 F2(12) 8176.0 0.0 10220.0 FIXEDHF 0.800 0 0.000 0 s2p4 5g f 7 1 G3(12) 965.5 0.0 1206.8 FIXEDHF 0.800 0 0.000 0 s2p4 5g g 8 1 G5(12) 681.4 0.0 851.7 FIXEDHF 0.800 0 0.000 0 s2p4 5g g 9 2 EAV 1552271.8 0.0 1552271.8 FIXEDHF 1.000 0 0.000 0 s2p4 6g E 10 2 F2(11) 102993.5 0.0 128741.9 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 9125.8 0.0 9125.8 FIXEDHF 1.000 0 0.000 0 s2p4 6g z 13 2 ZETA 2 2.4 0.0 2.4 FIXEDHF 1.000 0 0.000 0 s2p4 6g z 14 2 F2(12) 4799.1 0.0 5998.9 FIXEDHF 0.800 0 0.000 0 s2p4 6g f 15 2 G3(12) 887.5 0.0 1109.3 FIXEDHF 0.800 0 0.000 0 s2p4 6g g 16 2 G5(12) 629.1 0.0 786.4 FIXEDHF 0.800 0 0.000 0 s2p4 6g g 17 3 EAV 1618285.3 0.0 1618285.3 FIXEDHF 1.000 0 0.000 0 s2p4 7g E 18 3 F2(11) 103011.0 0.0 128763.7 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 9127.5 0.0 9127.5 FIXEDHF 1.000 0 0.000 0 s2p4 7g z 21 3 ZETA 2 1.5 0.0 1.5 FIXEDHF 1.000 0 0.000 0 s2p4 7g z 22 3 F2(12) 3026.9 0.0 3783.6 FIXEDHF 0.800 0 0.000 0 s2p4 7g f 23 3 G3(12) 676.7 0.0 845.9 FIXEDHF 0.800 0 0.000 0 s2p4 7g g 24 3 G5(12) 481.0 0.0 601.3 FIXEDHF 0.800 0 0.000 0 s2p4 7g g 25 4 EAV 1661091.8 0.0 1661091.8 FIXEDHF 1.000 0 0.000 0 s2p4 8g E 26 4 F2(11) 103023.5 0.0 128779.4 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 9128.9 0.0 9128.9 FIXEDHF 1.000 0 0.000 0 s2p4 8g z 29 4 ZETA 2 1.0 0.0 1.0 FIXEDHF 1.000 0 0.000 0 s2p4 8g z 30 4 F2(12) 2021.6 0.0 2526.9 FIXEDHF 0.800 0 0.000 0 s2p4 8g f 31 4 G3(12) 500.6 0.0 625.8 FIXEDHF 0.800 0 0.000 0 s2p4 8g g 32 4 G5(12) 356.5 0.0 445.6 FIXEDHF 0.800 0 0.000 0 s2p4 8g g 33 5 EAV 1690419.6 0.0 1690419.6 FIXEDHF 1.000 0 0.000 0 s2p4 9g E 34 5 F2(11) 103031.9 0.0 128789.9 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 9129.8 0.0 9129.8 FIXEDHF 1.000 0 0.000 0 s2p4 9g z 37 5 ZETA 2 0.7 0.0 0.7 FIXEDHF 1.000 0 0.000 0 s2p4 9g z 38 5 F2(12) 1413.5 0.0 1766.9 FIXEDHF 0.800 0 0.000 0 s2p4 9g f 39 5 G3(12) 372.6 0.0 465.8 FIXEDHF 0.800 0 0.000 0 s2p4 9g g 40 5 G5(12) 265.7 0.0 332.1 FIXEDHF 0.800 0 0.000 0 s2p4 9g g 41 6 EAV 1619143.8 0.0 1619143.8 FIXEDHF 1.000 0 0.000 0 s2p4 7i E 42 6 F2(11) 103053.2 0.0 128816.5 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 9132.3 0.0 9132.3 FIXEDHF 1.000 0 0.000 0 s2p4 7i z 45 6 ZETA 3 0.5 0.0 0.5 FIXEDHF 1.000 0 0.000 0 s2p4 7i z 46 6 F2(13) 952.4 0.0 1190.5 FIXEDHF 0.800 0 0.000 0 s2p4 7i f 47 6 G5(13) 0.6 0.0 0.8 FIXEDHF 0.800 0 0.000 0 s2p4 7i g 48 6 G7(13) 0.5 0.0 0.6 FIXEDHF 0.800 0 0.000 0 s2p4 7i g 49 7 EAV 1661657.4 0.0 1661657.4 FIXEDHF 1.000 0 0.000 0 s2p4 8i E 50 7 F2(11) 103053.1 0.0 128816.4 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 9132.3 0.0 9132.3 FIXEDHF 1.000 0 0.000 0 s2p4 8i z 53 7 ZETA 3 0.4 0.0 0.4 FIXEDHF 1.000 0 0.000 0 s2p4 8i z 54 7 F2(13) 638.3 0.0 797.9 FIXEDHF 0.800 0 0.000 0 s2p4 8i f 55 7 G5(13) 0.9 0.0 1.1 FIXEDHF 0.800 0 0.000 0 s2p4 8i g 56 7 G7(13) 0.7 0.0 0.9 FIXEDHF 0.800 0 0.000 0 s2p4 8i g 57 8 EAV 1690814.3 0.0 1690814.3 FIXEDHF 1.000 0 0.000 0 s2p4 9i E 58 8 F2(11) 103053.1 0.0 128816.4 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 9132.3 0.0 9132.3 FIXEDHF 1.000 0 0.000 0 s2p4 9i z 61 8 ZETA 3 0.3 0.0 0.3 FIXEDHF 1.000 0 0.000 0 s2p4 9i z 62 8 F2(13) 448.6 0.0 560.7 FIXEDHF 0.800 0 0.000 0 s2p4 9i f 63 8 G5(13) 1.0 0.0 1.2 FIXEDHF 0.800 0 0.000 0 s2p4 9i g 64 8 G7(13) 0.8 0.0 0.9 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 4757.0 0.0 5946.2 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 6g 67 12 3E1212 923.5 0.0 1154.3 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 6g 68 12 5E1212 653.0 0.0 816.2 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 3340.5 0.0 4175.7 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7g 71 13 3E1212 803.5 0.0 1004.4 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7g 72 13 5E1212 568.6 0.0 710.8 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 2539.0 0.0 3173.8 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8g 75 14 3E1212 689.0 0.0 861.3 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8g 76 14 5E1212 487.8 0.0 609.7 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 2024.8 0.0 2531.0 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9g 79 15 3E1212 593.0 0.0 741.2 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9g 80 15 5E1212 419.9 0.0 524.8 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9g 81 16 2D1213 1373.3 0.0 1716.6 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7i 82 16 5E1213 16.9 0.0 21.1 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 7i 83 17 2D1213 1364.0 0.0 1705.0 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8i 84 17 5E1213 20.9 0.0 26.2 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 8i 85 18 2D1213 1238.1 0.0 1547.6 FIXEDHF 0.800 0 0.000 0 s2p4 5g -s2p4 9i 86 18 5E1213 21.8 0.0 27.2 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 3372.1 0.0 4215.1 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7g 89 23 3E1212 774.3 0.0 967.9 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7g 90 23 5E1212 549.6 0.0 687.0 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 2582.6 0.0 3228.3 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8g 93 24 3E1212 665.1 0.0 831.4 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8g 94 24 5E1212 472.4 0.0 590.5 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 2070.4 0.0 2588.0 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9g 97 25 3E1212 573.1 0.0 716.4 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9g 98 25 5E1212 407.2 0.0 509.0 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9g 99 26 2D1213 -339.9 0.0 -424.8 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7i 100 26 5E1213 15.4 0.0 19.2 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 7i 101 27 2D1213 106.8 0.0 133.6 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8i 102 27 5E1213 19.1 0.0 23.9 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 8i 103 28 2D1213 273.3 0.0 341.7 FIXEDHF 0.800 0 0.000 0 s2p4 6g -s2p4 9i 104 28 5E1213 19.9 0.0 24.9 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 2311.7 0.0 2889.6 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8g 107 34 3E1212 581.9 0.0 727.3 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8g 108 34 5E1212 414.0 0.0 517.4 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 1859.9 0.0 2324.9 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9g 111 35 3E1212 501.7 0.0 627.1 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9g 112 35 5E1212 357.1 0.0 446.4 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9g 113 36 2D1213 -7.6 0.0 -9.5 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 7i 114 36 5E1213 13.0 0.0 16.2 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 7i 115 37 2D1213 -185.0 0.0 -231.3 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8i 116 37 5E1213 16.1 0.0 20.2 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 8i 117 38 2D1213 -63.6 0.0 -79.4 FIXEDHF 0.800 0 0.000 0 s2p4 7g -s2p4 9i 118 38 5E1213 16.8 0.0 21.0 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 1620.8 0.0 2026.1 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9g 121 45 3E1212 431.9 0.0 539.8 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9g 122 45 5E1212 307.7 0.0 384.6 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9g 123 46 2D1213 -2.9 0.0 -3.6 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 7i 124 46 5E1213 10.9 0.0 13.7 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 7i 125 47 2D1213 -8.2 0.0 -10.3 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 8i 126 47 5E1213 13.6 0.0 17.0 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 8i 127 48 2D1213 -100.1 0.0 -125.1 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9i 128 48 5E1213 14.2 0.0 17.7 FIXEDHF 0.800 0 0.000 0 s2p4 8g -s2p4 9i 129 56 2D1213 -0.9 0.0 -1.1 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 7i 130 56 5E1213 9.3 0.0 11.6 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 7i 131 57 2D1213 -4.2 0.0 -5.3 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 8i 132 57 5E1213 11.5 0.0 14.4 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 8i 133 58 2D1213 -7.5 0.0 -9.4 FIXEDHF 0.800 0 0.000 0 s2p4 9g -s2p4 9i 134 58 5E1213 12.0 0.0 15.1 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 531.4 0.0 664.3 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 8i 137 67 5E1313 0.7 0.0 0.9 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 8i 138 67 7E1313 0.6 0.0 0.7 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 369.5 0.0 461.8 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 9i 141 68 5E1313 0.8 0.0 1.0 FIXEDHF 0.800 0 0.000 0 s2p4 7i -s2p4 9i 142 68 7E1313 0.6 0.0 0.7 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 441.2 0.0 551.5 FIXEDHF 0.800 0 0.000 0 s2p4 8i -s2p4 9i 145 78 5E1313 0.9 0.0 1.2 FIXEDHF 0.800 0 0.000 0 s2p4 8i -s2p4 9i 146 78 7E1313 0.7 0.0 0.9 FIXEDHF 0.800 0 0.000 0 s2p4 8i -s2p4 9i