ASFIT version 29.V.2015 _______________________________________________________________________________ Fluorobenzene, v_6a=1 _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 5663.8953375952905844315 +- 0.0076321772056424462 B = 2570.5065608444265308208 +- 0.0004945445202757848 C = 1766.8244700708603431849 +- 0.0003758617568984342 DJ = 0.0001332170942235704 +- 0.0000000612047250926 DJK = 0.0001814129373635940 +- 0.0000003312837411161 DK = 0.0008478624995666680 +- 0.0000140175798178293 dJ = 0.0000440544648646801 +- 0.0000000319756517555 dK = 0.0003998379253967324 +- 0.0000007939639570278 Deviation of fit = 0.094861 Weighted deviation of fit = 1.976640 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! M.Schafer, A.Bauder, Chem.Phys.Lett. 308(1999)355-362. ! 1.? 2 1 2 1 1 1 7870.9844 0.0064 0.0020 >3*Err 2. 2 0 2 1 0 1 8537.4146 0.0053 0.0020 3. 2 1 1 1 1 0 9478.3390 0.0028 0.0020 ! 4.? 3 1 3 2 1 2 11726.9343 0.0095 0.0020 >3*Err 5.? 3 0 3 2 0 2 12487.5733 0.0095 0.0020 >3*Err 6. 3 2 2 2 2 1 13011.9811 0.0067 0.0050 7. 3 2 1 2 2 0 13536.3924 0.0032 0.0020 8. 3 1 2 2 1 1 14123.0515 0.0039 0.0020 ! ! MMW measurements at IFPAN ! ! type-II bandheads ! 9. 47 0 47 46 0 46 167832.2340 0.0364 0.0500 10. 46 1 45 45 1 44 167839.5630 0.0258 0.0500 11. 45 2 43 44 2 42 167850.8040 -0.0232 0.0500 12. 42 5 37 41 5 36 167972.1260 0.0206 0.0500 /blended 13.B 41 6 35 40 6 34 168088.4820 B -0.0343 0.0500 1.0E+00 168088.5776 14.B 41 7 35 40 7 34 168088.4820 B -0.0343 0.0500 1.0E+00 168088.4550 15. 40 7 33 39 7 32 168300.8430 -0.0377 0.0500 16. 40 8 33 39 8 32 168297.1980 0.0491 0.0500 17. 39 8 31 38 8 30 168737.4410 -0.0169 0.0500 18. 37 11 27 36 11 26 168331.1380 0.0179 0.0500 ! 19. 48 0 48 47 0 47 171364.6363 0.0393 0.0500 20. 47 1 46 46 1 45 171371.8880 0.0161 0.0500 21. 46 2 44 45 2 43 171382.8723 -0.0106 0.0500 22. 45 3 42 44 3 41 171402.0331 -0.0167 0.0500 23.B 43 5 38 42 5 37 171497.4993 B -0.1040 0.0500 9.0E-06 171497.6039 24.B 43 6 38 42 6 37 171497.4993 B -0.1040 0.0500 9.0E-06 171497.6026 25.B 42 7 36 41 7 35 171605.5193 B -0.1495 0.0500 8.8E-06 171605.6397 26.B 42 6 36 41 6 35 171605.5193 B -0.1495 0.0500 8.8E-06 171605.6979 27. 41 7 34 40 7 33 171798.8869 -0.1000 0.0500 28. 40 9 32 39 9 31 172133.1545 -0.0340 0.0500 29. 40 8 32 39 8 31 172174.9640 -0.0417 0.0500 30. 36 11 25 35 11 24 171837.4710 -0.0077 0.0500 31. 38 11 28 37 11 27 172310.2519 0.0379 0.0500 ! 32. 49 0 49 48 0 48 174896.9902 0.0457 0.0500 33. 48 1 47 47 1 46 174904.1709 0.0114 0.0500 34. 47 2 45 46 2 44 174914.9064 -0.0052 0.0500 35. 46 3 43 45 3 42 174933.3253 -0.0339 0.0500 36. 45 4 41 44 4 40 174966.0071 -0.0528 0.0500 37. 42 7 35 41 7 34 175301.3723 -0.0235 0.0500 38. 42 8 35 41 8 34 175300.4014 -0.0684 0.0500 39. 41 8 33 40 8 32 175631.8542 0.0583 0.0500 40. 40 10 31 39 10 30 176076.6147 -0.0392 0.0500 ! 41.B 46 7 40 45 7 39 185687.3043 B 0.0991 0.0500 1.0E-05 185687.2038 42.B 46 6 40 45 6 39 185687.3043 B 0.0991 0.0500 1.0E-05 185687.2066 ! 43. 53 0 53 52 0 52 189025.7999 0.0072 0.0500 44. 52 1 51 51 1 50 189032.8307 0.0220 0.0500 45. 51 2 49 50 2 48 189042.6892 -0.0036 0.0500 46. 50 3 47 49 3 46 189058.6969 -0.0600 0.0500 47. 49 4 45 48 4 44 189085.9643 -0.0580 0.0500 48. 48 5 43 47 5 42 189132.1854 -0.0929 0.0500 49.B 46 7 39 45 7 38 189340.2161 B -0.0582 0.0500 1.0E-05 189340.2999 50.B 46 8 39 45 8 38 189340.2161 B -0.0582 0.0500 1.0E-05 189340.2488 ! 51. 54 0 54 53 0 53 192557.9050 0.0413 0.0500 52. 53 1 52 52 1 51 192564.8180 -0.0205 0.0500 53. 52 2 50 51 2 49 192574.4660 -0.0745 0.0500 54. 51 3 48 50 3 47 192590.0950 -0.0149 0.0500 55. 50 4 46 49 4 45 192616.1590 -0.1073 0.0500 56. 49 5 44 48 5 43 192660.1940 -0.0630 0.0500 57. 48 6 42 47 6 41 192733.5870 0.0233 0.0500 /eye 58.B 47 7 40 46 7 39 192855.1250 B -0.0832 0.0500 1.0E+00 192855.2203 59.B 47 8 40 46 8 39 192855.1250 B -0.0832 0.0500 1.0E+00 192855.1960 60. 45 9 36 44 9 35 193419.5200 -0.0448 0.0500 61. 45 10 36 44 10 35 193401.9920 -0.0682 0.0500 62. 44 10 34 43 10 33 194207.2600 -0.0391 0.0500 63. 43 12 32 42 12 31 194214.4880 -0.0015 0.0500 64. 42 13 30 41 13 29 192504.4210 0.0528 0.0500 65. 41 13 28 40 13 27 194075.5530 0.0479 0.0500 ! 66. 55 0 55 54 0 54 196089.9060 0.0299 0.0500 67. 54 1 53 53 1 52 196096.8100 -0.0027 0.0500 68. 52 3 49 51 3 48 196121.4160 -0.0360 0.0500 69. 51 4 47 50 4 46 196146.4760 -0.1039 0.0500 70. 50 5 45 49 5 44 196188.4340 -0.0518 0.0500 71. 49 6 43 48 6 42 196257.6930 -0.0590 0.0500 72. 47 8 39 46 8 38 196560.3107 -0.0229 0.0500 73. 47 9 39 46 9 38 196559.8357 -0.1193 0.0500 /eye ! 74. 59 0 59 58 0 58 210217.3514 0.0342 0.0500 75. 57 2 55 56 2 54 210233.1492 0.0745 0.0500 76. 55 4 51 54 4 50 210268.2435 -0.0498 0.0500 77. 54 5 49 53 5 48 210303.2231 -0.0981 0.0500 78.? 53 6 47 52 6 46 210359.3792 -0.1530 0.0500 >3*Err 79. 52 7 45 51 7 44 210448.9796 -0.1009 0.0500 ! 80. 62 0 62 61 0 61 220812.2219 -0.0067 0.0500 81. 58 4 54 57 4 53 220859.7974 0.0021 0.0500 82. 56 6 50 55 6 49 220939.5725 -0.1119 0.0500 83.? 54 8 46 53 8 45 221134.4908 -0.1519 0.0500 >3*Err ! 84. 63 0 63 62 0 62 224343.7187 -0.0137 0.0500 85. 62 1 61 61 1 60 224350.4651 0.0179 0.0500 86.? 59 4 55 58 4 54 224390.4601 0.1636 0.0500 >3*Err 87. 58 5 53 57 5 52 224420.2380 0.0542 0.0500 88. 57 6 51 56 6 50 224466.9045 -0.0155 0.0500 89. 56 7 49 55 7 48 224539.4455 -0.0018 0.0500 90.B 55 8 47 54 8 46 224651.5945 B 0.0492 0.0500 1.3E-05 224651.5458 91.B 55 9 47 54 9 46 224651.5945 B 0.0492 0.0500 1.3E-05 224651.5448 92.? 54 9 45 53 9 44 224825.7433 B 0.2892 0.0500 >3*Err 1.2E-05 224825.4724 93.? 54 10 45 53 10 44 224825.7433 B 0.2892 0.0500 >3*Err 1.2E-05 224825.4359 ! 94. 64 0 64 63 0 63 227875.1147 -0.0529 0.0500 95. 63 1 62 62 1 61 227881.8734 0.0102 0.0500 96. 59 5 54 58 5 53 227949.6940 0.1013 0.0500 97. 58 6 52 57 6 51 227994.3996 0.0343 0.0500 98. 57 7 50 56 7 49 228063.3628 -0.0726 0.0500 99. 56 8 48 55 8 47 228169.4097 -0.0902 0.0500 /overlap 100.B 55 9 46 54 9 45 228332.7787 B 0.0158 0.0500 1.3E-05 228332.7717 101.B 55 10 46 54 10 45 228332.7787 B 0.0158 0.0500 1.3E-05 228332.7541 ! 102. 53 11 42 52 11 41 229002.2629 0.0037 0.0500 103. 50 13 37 49 13 36 229227.5236 -0.0946 0.0500 104. 52 13 40 51 13 39 229617.2663 -0.0492 0.0500 105. 52 12 40 51 12 39 229782.8487 -0.0341 0.0500 ! 106. 65 0 65 64 0 64 231406.5150 -0.0183 0.0500 107. 64 1 63 63 1 62 231413.1560 -0.0550 0.0500 108. 63 2 61 62 2 60 231421.5810 0.0713 0.0500 109.? 60 5 55 59 5 54 231479.2693 0.2159 0.0500 >3*Err 110. 59 6 53 58 6 52 231522.0380 0.0428 0.0500 111. 58 7 51 57 7 50 231587.7500 -0.1139 0.0500 112. 57 8 49 56 8 48 231688.3970 0.0077 0.0500 113.B 56 9 47 55 9 46 231841.9610 B -0.0315 0.0500 1.0E+00 231841.9968 114.B 56 10 47 55 10 46 231841.9610 B -0.0315 0.0500 1.0E+00 231841.9883 115. 54 11 43 53 11 42 232458.4540 0.0493 0.0500 116. 54 12 43 53 12 42 232452.8700 0.0704 0.0500 117. 53 12 41 52 12 40 233132.7950 0.0049 0.0500 118. 53 13 41 52 13 40 233039.4170 -0.0452 0.0500 119. 52 13 39 51 13 38 234805.1400 -0.1349 0.0500 120. 52 14 39 51 14 38 233750.7530 -0.0245 0.0500 ! 121. 66 0 66 65 0 65 234937.7810 -0.0472 0.0500 122. 65 1 64 64 1 63 234944.4522 -0.0374 0.0500 123. 64 2 62 63 2 61 234952.7171 0.0171 0.0500 124. 59 7 52 58 7 51 235112.6542 -0.0311 0.0500 125.B 57 9 48 56 9 47 235352.8456 B -0.0755 0.0500 1.3E-05 235352.9231 126.B 57 10 48 56 10 47 235352.8456 B -0.0755 0.0500 1.3E-05 235352.9190 127. 55 11 44 54 11 43 235923.4921 0.1493 0.0500 ! 128. 73 0 73 72 0 72 259654.7386 -0.0835 0.0500 129. 72 1 71 71 1 70 259661.3629 -0.0393 0.0500 130. 71 2 69 70 2 68 259669.0908 -0.0211 0.0500 131. 70 3 67 69 3 66 259679.2443 -0.1021 0.0500 132. 69 4 65 68 4 64 259694.0288 0.0565 0.0500 133.? 63 10 53 62 10 52 260110.4787 0.1623 0.0500 >3*Err ! 134. 79 0 79 78 0 78 280837.7280 -0.0065 0.0500 135. 78 1 77 77 1 76 280844.2800 -0.0020 0.0500 136. 77 2 75 76 2 74 280851.7250 0.0383 0.0500 137. 76 3 73 75 3 72 280861.1670 0.0761 0.0500 138. 75 4 71 74 4 70 280874.0540 0.0676 0.0500 139. 74 5 69 73 5 68 280892.3880 0.0527 0.0500 140.? 73 6 67 72 6 66 280918.9077 0.1661 0.0500 >3*Err ! ! ! High K-1 tails ! 141. 37 14 23 36 14 22 168043.4730 0.0288 0.0500 ! 142. 38 21 17 37 21 16 168586.7110 -0.0797 0.0500 143. 38 22 16 37 22 15 168317.7360 -0.0827 0.0500 144. 38 24 14 37 24 13 167882.2140 -0.0660 0.0500 145. 38 25 13 37 25 12 167704.0000 -0.0838 0.0500 146. 38 26 12 37 26 11 167546.6140 0.0333 0.0500 ! 147. 39 32 7 38 32 6 171351.7524 -0.0303 0.0500 148. 39 31 8 38 31 7 171441.7192 -0.0475 0.0500 149. 39 30 9 38 30 8 171540.7624 -0.0803 0.0500 150. 39 29 10 38 29 9 171650.2913 -0.0450 0.0500 151.? 39 28 11 38 28 10 171771.6241 -0.2049 0.0500 >3*Err 152. 39 25 14 38 25 13 172229.5099 0.0437 0.0500 153. 39 24 15 38 24 14 172422.5739 -0.0710 0.0500 154. 39 17 23 38 17 22 175013.6354 0.0226 0.0500 155. 39 17 22 38 17 21 175014.2684 -0.0820 0.0500 156. 39 16 24 38 16 23 175755.9966 -0.0541 0.0500 157. 39 16 23 38 16 22 175764.6651 0.0161 0.0500 ! 158.? 40 37 3 39 37 2 175441.3162 0.1746 0.0500 >3*Err 159.? 40 36 4 39 36 3 175504.2340 0.2078 0.0500 >3*Err 160.? 40 35 5 39 35 4 175572.3789 0.1573 0.0500 >3*Err 161. 40 34 6 39 34 5 175646.5091 0.1301 0.0500 162. 40 30 10 39 30 9 176019.6550 -0.1045 0.0500 ! 163. 41 12 29 40 12 28 196169.1230 0.0557 0.0500 164. 41 14 27 40 14 26 189493.2221 -0.0227 0.0500 ! 165. 42 11 31 41 11 30 194115.4920 0.0382 0.0500 166. 42 14 29 41 14 28 192631.5510 0.0235 0.0500 167. 42 14 28 41 14 27 195429.2180 0.0075 0.0500 168. 42 15 27 41 15 26 192177.6298 0.0471 0.0500 169. 42 17 25 41 17 24 189471.4422 -0.0668 0.0500 ! 170. 43 33 10 42 33 9 189130.5995 -0.0125 0.0500 171. 43 32 11 42 32 10 189240.5012 -0.0807 0.0500 172.? 43 31 12 42 31 11 189361.2130 -0.1613 0.0500 >3*Err 173. 43 30 13 42 30 12 189494.3976 -0.1322 0.0500 174.B 43 20 24 42 20 23 192215.0897 B -0.0309 0.0500 7.4E-06 192215.1161 175.B 43 20 23 42 20 22 192215.0897 B -0.0309 0.0500 7.4E-06 192215.1250 176. 43 18 26 42 18 25 193479.7010 -0.0316 0.0500 177. 43 18 25 42 18 24 193481.2660 -0.0982 0.0500 178. 43 17 27 42 17 26 194345.0370 -0.0179 0.0500 179. 43 17 26 42 17 25 194362.0690 -0.0644 0.0500 180. 43 16 28 42 16 27 195425.2030 -0.0829 0.0500 181. 43 16 27 42 16 26 195570.9960 -0.0733 0.0500 ! 182. 44 38 6 43 38 5 193151.7947 0.0670 0.0500 183.? 44 37 7 43 37 6 193228.9988 0.1660 0.0500 >3*Err 184. 44 36 8 43 36 7 193312.3728 0.0676 0.0500 185. 44 35 9 43 35 8 193402.9960 0.0887 0.0500 186. 44 34 10 43 34 9 193501.5241 0.0032 0.0500 187. 44 33 11 43 33 10 193609.1610 -0.0096 0.0500 188. 44 31 13 43 31 12 193856.4710 -0.1044 0.0500 189.? 44 29 15 43 29 14 194157.2987 -0.2163 0.0500 >3*Err 190. 44 25 19 43 25 18 194999.0530 0.0467 0.0500 191. 44 24 20 43 24 19 195281.9320 -0.0048 0.0500 192. 44 23 21 43 23 20 195605.8960 -0.0305 0.0500 193. 44 22 22 43 22 21 195980.1210 -0.0572 0.0500 194.B 44 21 24 43 21 23 196416.9430 B -0.0552 0.0500 1.0E+00 196416.9975 195.B 44 21 23 43 21 22 196416.9430 B -0.0552 0.0500 1.0E+00 196416.9989 196. 44 11 34 43 11 33 193931.2486 0.0216 0.0500 ! 197.B 47 21 27 46 21 26 210560.9776 B -0.0781 0.0500 8.5E-06 210561.0444 198.B 47 21 26 46 21 25 210560.9776 B -0.0781 0.0500 8.5E-06 210561.0670 ! 199. 48 15 33 47 15 32 228093.3571 0.0303 0.0500 200. 48 14 34 47 14 33 229786.2139 0.0668 0.0500 201. 48 13 35 47 13 34 224239.5803 0.0128 0.0500 ! 202. 49 20 30 48 20 29 220866.3244 -0.0311 0.0500 203. 49 20 29 48 20 28 220867.8132 -0.0121 0.0500 204. 49 17 33 48 17 32 224349.5998 -0.0980 0.0500 205.? 49 15 34 48 15 33 234147.9827 0.1731 0.0500 >3*Err 206. 49 14 35 48 14 34 233587.6633 0.0431 0.0500 ! 207.? 50 31 19 49 31 18 220969.5153 -0.2550 0.0500 >3*Err 208.B 50 22 29 49 22 28 224199.1016 B 0.0154 0.0500 9.2E-06 224199.0749 209.B 50 22 28 49 22 27 224199.1016 B 0.0154 0.0500 9.2E-06 224199.0974 210.B 50 21 30 49 21 29 224893.2407 B 0.0383 0.0500 9.6E-06 224893.0593 211.B 50 21 29 49 21 28 224893.2407 B 0.0383 0.0500 9.6E-06 224893.3454 212. 50 18 32 49 18 31 228262.3035 -0.0045 0.0500 213. 50 17 34 49 17 33 229410.3562 -0.1223 0.0500 214. 50 17 33 49 17 32 230755.3456 -0.1390 0.0500 215. 50 15 36 49 15 35 229435.5009 0.0384 0.0500 ! 216.? 51 38 13 50 38 12 224410.9218 0.2589 0.0500 >3*Err 217. 51 34 17 50 34 16 224956.2948 -0.0337 0.0500 218. 51 24 27 50 24 26 227803.8466 0.1232 0.0500 219.B 51 23 29 50 23 28 228339.7650 B 0.0570 0.0500 9.0E-06 228339.7061 220.B 51 23 28 50 23 27 228339.7650 B 0.0570 0.0500 9.0E-06 228339.7099 221.? 51 21 31 50 21 30 229718.5898 0.1516 0.0500 >3*Err 222. 51 21 30 50 21 29 229718.9626 -0.1109 0.0500 223. 51 20 32 50 20 31 230629.8029 0.0120 0.0500 224. 51 20 31 50 20 30 230636.2460 -0.1171 0.0500 225. 51 19 32 50 19 31 231812.7345 -0.0486 0.0500 226. 51 18 33 50 18 32 233517.6480 -0.0539 0.0500 227. 51 18 34 50 18 33 233109.4780 -0.0414 0.0500 228.? 51 17 35 50 17 34 234439.8255 -0.1930 0.0500 >3*Err 229. 51 16 36 50 16 35 234898.0106 -0.1058 0.0500 230. 51 14 38 50 14 37 230246.0490 -0.0245 0.0500 231.? 52 37 15 51 37 14 229022.2588 0.1630 0.0500 >3*Err 232. 52 36 16 51 36 15 229160.1746 0.1130 0.0500 233. 52 35 17 51 35 16 229310.1576 0.0516 0.0500 234. 52 34 18 51 34 17 229473.7247 -0.0417 0.0500 235.? 52 32 20 51 32 19 229849.2223 -0.2362 0.0500 >3*Err 236.? 52 31 21 51 31 20 230065.8277 -0.3054 0.0500 >3*Err 237. 52 23 30 51 23 29 233083.2886 0.0515 0.0500 238.B 52 22 30 51 22 29 233760.2160 B 0.0163 0.0500 1.0E+00 233760.2604 239.B 52 22 31 51 22 30 233760.2160 B 0.0163 0.0500 1.0E+00 233760.1391 240. 52 21 32 51 21 31 234570.6252 0.0267 0.0500 241. 52 21 31 51 21 30 234572.0873 0.1112 0.0500 242. 52 20 33 51 20 32 235560.3027 0.0428 0.0500 243. 52 20 32 51 20 31 235573.6415 -0.0249 0.0500 ! 244.? 53 38 15 52 38 14 233384.3110 0.2104 0.0500 >3*Err 245. 53 37 16 52 37 15 233519.0090 0.1460 0.0500 246. 53 36 17 52 36 16 233665.1430 0.0838 0.0500 247. 53 35 18 52 35 17 233823.9643 -0.1352 0.0500 248. 53 34 19 52 34 18 233997.5008 -0.1262 0.0500 249.? 53 33 20 52 33 19 234187.4144 -0.1540 0.0500 >3*Err 250.? 53 32 21 52 32 20 234395.9476 -0.2502 0.0500 >3*Err ! 251. 54 16 38 53 16 37 259043.8895 0.0906 0.0500 ! 252. 56 15 41 55 15 40 259244.8914 -0.0656 0.0500 ! 253.? 57 16 42 56 16 41 259141.0412 0.2526 0.0500 >3*Err 254.? 57 21 36 56 21 35 259350.8916 0.1519 0.0500 >3*Err ! 255. 60 19 41 59 19 40 283236.1479 -0.0849 0.0500 ! 256.? 62 22 41 61 22 40 283252.9164 0.2628 0.0500 >3*Err 257.? 62 22 40 61 22 39 283399.5584 0.2428 0.0500 >3*Err ! 258. 64 38 26 63 38 25 283128.2855 0.0696 0.0500 259. 64 37 27 63 37 26 283369.2240 -0.0327 0.0500 260.? 64 36 28 63 36 27 283631.5502 -0.1612 0.0500 >3*Err 261. 64 16 49 63 16 48 283099.5462 0.1340 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.094861 243 Distinct lines in fit Sigma.w = 1.976640 235 Degrees of freedom A /MHz 5663.8953(76) LJK /mHz 0.0 B /MHz 2570.50656(49) LKKJ/mHz 0.0 C /MHz 1766.82447(37) LK /mHz 0.0 DJ /kHz 0.133217(61) lJ /mHz 0.0 DJK /kHz 0.18141(33) lJK /mHz 0.0 DK /kHz 0.847(14) lKJ /mHz 0.0 dJ /kHz 0.044054(31) lK /mHz 0.0 dK /kHz 0.39983(79) PJ /microHz 0.0 HJ / Hz 0.0 PJJK /microHz 0.0 HJK / Hz 0.0 PJK /microHz 0.0 HKJ / Hz 0.0 PKJ /microHz 0.0 HK / Hz 0.0 PKKJ /microHz 0.0 hJ / Hz 0.0 PK /microHz 0.0 hJK / Hz 0.0 pJ /microHz 0.0 hK / Hz 0.0 pJJK /microHz 0.0 LJ /mHz 0.0 pJK /microHz 0.0 LJJK/mHz 0.0 pKKJ /microHz 0.0 pK /microHz 0.0 CORRELATION COEFFICIENTS, C.ij: A B C DJ DJK DK dJ dK A 1.0000 B 0.5565 1.0000 C -0.5926 -0.6421 1.0000 DJ -0.5020 0.2808 0.1569 1.0000 DJK 0.6276 0.1561 -0.0956 -0.7294 1.0000 DK 0.8592 0.3807 -0.4318 -0.3709 0.4214 1.0000 dJ -0.1381 0.6506 -0.4391 0.7556 -0.5178 -0.1970 1.0000 dK -0.0843 0.1851 -0.2078 0.5643 -0.5676 0.2644 0.4210 1.0000 Mean value of |C.ij|, i.ne.j = 0.4213 Mean value of C.ij, i.ne.j = 0.0273 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 0 <0.05 2 <0.10 ** 1 <0.15 * 4 <0.20 **** 1 <0.25 * 2 <0.30 ** 0 <0.35 2 <0.40 ** 4 <0.45 **** 0 <0.50 2 <0.55 ** 4 <0.60 **** 2 <0.65 ** 1 <0.70 * 1 <0.75 * 1 <0.80 * 0 <0.85 1 <0.90 * 0 <0.95 0 <1.00 _______________________________________________________________________________ There are no influential transitions with hjj > 0.500 mean of all values = 0.0316 WORST FITTING LINES (line number=(o-c)/error): 236= -6.1 92= 5.8 256= 5.3 216= 5.2 207= -5.1 253= 5.1 250= -5.0 _______________________________________________________________________________