ASFIT version 29.V.2015 _______________________________________________________________________________ Fluorobenzene, v_11=2 _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 5620.5649538533498343895 +- 0.0012662142318433916 B = 2572.9441985913044845802 +- 0.0001140663397027458 C = 1771.4237459414562181337 +- 0.0000871588022449012 DJ = 0.0001349208248330058 +- 0.0000000182351963162 DJK = 0.0002174802475757069 +- 0.0000000823764803956 DK = 0.0006711299381208928 +- 0.0000021910093934407 dJ = 0.0000439015279090357 +- 0.0000000092021475441 dK = 0.0003517028312452924 +- 0.0000001987134982052 Deviation of fit = 0.035233 Weighted deviation of fit = 0.704667 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! type-II bandheads ! 1. 47 0 47 46 0 46 168250.2240 -0.0010 0.0500 2. 46 1 45 45 1 44 168221.4710 -0.0433 0.0500 3. 45 2 43 44 2 42 168196.7580 0.0325 0.0500 4.B 44 3 41 43 3 40 168180.2550 B -0.0005 0.0500 1.0E+00 168180.4454 5.B 43 4 39 42 4 38 168180.2550 B -0.0005 0.0500 1.0E+00 168180.0657 6. 42 5 37 41 5 36 168207.9070 -0.0050 0.0500 7. 41 6 35 40 6 34 168285.6530 -0.0268 0.0500 8. 40 7 33 39 7 32 168456.1200 0.0296 0.0500 9. 40 8 33 39 8 32 168452.9210 0.0239 0.0500 10. 39 9 31 38 9 30 168771.3650 0.0148 0.0500 ! 11. 48 0 48 47 0 47 171791.7651 0.0042 0.0500 12. 47 1 46 46 1 45 171762.9798 0.0049 0.0500 13. 46 2 44 45 2 43 171737.8677 -0.0353 0.0500 14. 45 3 42 44 3 41 171720.8460 -0.0067 0.0500 15. 44 4 40 43 4 39 171718.6975 0.0122 0.0500 ! 16. 49 0 49 48 0 48 175333.2312 -0.0111 0.0500 17. 48 1 47 47 1 46 175304.3924 0.0070 0.0500 18. 46 3 43 45 3 42 175261.3123 0.0241 0.0500 19. 45 4 41 44 4 40 175257.4834 -0.0015 0.0500 20. 44 5 39 43 5 38 175278.0283 0.0304 0.0500 21. 43 6 38 42 6 37 171742.6890 0.0085 0.0500 22. 42 7 35 41 7 34 175476.9364 0.0437 0.0500 23. 42 8 35 41 8 34 175476.1091 -0.0010 0.0500 24. 41 8 33 40 8 32 175760.3022 0.0023 0.0500 25. 41 9 33 40 9 32 175741.2255 -0.0048 0.0500 ! 26. 52 1 51 51 1 50 189469.5279 0.0313 0.0500 27. 51 2 49 50 2 48 189443.3066 0.0396 0.0500 28. 49 4 45 48 4 44 189414.0181 0.0166 0.0500 ! 29. 54 0 54 53 0 53 193039.7890 -0.0030 0.0500 30. 53 1 52 52 1 51 193010.6300 -0.0044 0.0500 31. 52 2 50 51 2 49 192984.1910 -0.0235 0.0500 32. 51 3 48 50 3 47 192963.5990 0.0065 0.0500 33. 50 4 46 49 4 45 192953.3150 -0.0493 0.0500 34. 49 5 44 48 5 43 192960.5570 -0.0219 0.0500 35. 48 6 42 47 6 41 192996.3650 -0.0185 0.0500 36.B 47 7 40 46 7 39 193079.2060 B 0.0090 0.0500 1.0E+00 193079.2070 37.B 47 8 40 46 8 39 193079.2060 B 0.0090 0.0500 1.0E+00 193079.1871 38. 46 8 38 45 8 37 193241.8330 0.0165 0.0500 39. 46 9 38 45 9 37 193241.1520 -0.0263 0.0500 40. 45 10 36 44 10 35 193539.3020 -0.0048 0.0500 41. 44 11 34 43 11 33 194024.3750 0.0240 0.0500 42. 43 12 32 42 12 31 194316.8690 0.0159 0.0500 43. 41 13 28 40 13 27 194635.2700 -0.0181 0.0500 44. 42 14 28 41 14 27 196016.1050 -0.0593 0.0500 ! 45. 55 0 55 54 0 54 196580.9210 -0.0013 0.0500 46. 54 1 53 53 1 52 196551.7160 0.0026 0.0500 47. 53 2 51 52 2 50 196525.1130 -0.0013 0.0500 48. 52 3 49 51 3 48 196504.0230 -0.0077 0.0500 49. 51 4 47 50 4 46 196492.7750 -0.0148 0.0500 50. 50 5 45 49 5 44 196497.9490 -0.0162 0.0500 51.B 48 7 41 47 7 40 196605.1130 B -0.0122 0.0500 1.0E+00 196605.1299 52.B 48 8 41 47 8 40 196605.1130 B -0.0122 0.0500 1.0E+00 196605.1205 53. 47 7 41 46 7 40 189463.5242 -0.0276 0.0500 ! 54. 61 1 60 60 1 59 221337.5043 -0.0032 0.0500 55. 60 2 58 59 2 57 221309.8535 -0.0446 0.0500 56. 59 3 56 58 3 55 221286.2645 -0.0136 0.0500 57. 58 4 54 57 4 53 221269.5846 -0.0212 0.0500 58. 57 5 52 56 5 51 221264.1269 -0.0025 0.0500 59. 56 6 50 55 6 49 221276.0576 -0.0088 0.0500 60. 55 7 48 54 7 47 221314.7518 -0.0017 0.0500 ! 61. 63 0 63 62 0 62 224907.6470 0.0305 0.0500 62. 62 1 61 61 1 60 224878.0977 0.0292 0.0500 63. 61 2 59 60 2 58 224850.3859 0.0438 0.0500 64. 60 3 57 59 3 56 224826.4649 0.0281 0.0500 65. 59 4 55 58 4 54 224809.2108 0.0422 0.0500 66. 58 5 53 57 5 52 224802.6302 0.0758 0.0500 67. 56 7 49 55 7 48 224847.5990 0.1302 0.0500 68. 55 8 47 54 8 46 224921.0505 0.0279 0.0500 ! 69. 62 2 60 61 2 59 228390.6861 -0.0350 0.0500 70. 61 3 58 60 3 57 228366.5461 0.0006 0.0500 71. 60 4 56 59 4 55 228348.8193 0.1036 0.0500 72. 59 5 54 58 5 53 228341.0072 -0.0281 0.0500 73. 57 7 50 56 7 49 228380.6798 0.0229 0.0500 ! 74. 65 0 65 64 0 64 231988.5640 -0.0318 0.0500 75. 64 1 63 63 1 62 231958.9280 -0.0500 0.0500 76. 63 2 61 62 2 60 231930.9310 -0.1025 0.0500 77. 62 3 59 61 3 58 231906.6160 0.0147 0.0500 78. 61 4 57 60 4 56 231888.1910 -0.0506 0.0500 79. 60 5 55 59 5 54 231879.5360 -0.0243 0.0500 80. 59 6 53 58 6 52 231885.7140 -0.0048 0.0500 81. 58 7 51 57 7 50 231914.2781 0.0122 0.0500 82. 57 8 49 56 8 48 231976.6160 0.0479 0.0500 83.B 57 9 48 56 9 47 235610.9050 B -0.0157 0.0500 1.0E+00 235610.9223 84.B 57 10 48 56 10 47 235610.9050 B -0.0157 0.0500 1.0E+00 235610.9191 85.B 56 10 46 55 10 45 235790.8010 B 0.0430 0.0500 1.0E+00 235790.8077 86.B 56 11 46 55 11 45 235790.8010 B 0.0430 0.0500 1.0E+00 235790.7082 87.B 55 10 45 54 10 44 232285.3140 B 0.0115 0.0500 1.0E+00 232285.4031 88.B 55 11 45 54 11 44 232285.3140 B 0.0115 0.0500 1.0E+00 232285.2019 89. 55 11 44 54 11 43 236092.8050 -0.0171 0.0500 90. 55 12 44 54 12 43 236090.4130 -0.0176 0.0500 91. 54 12 43 53 12 42 232611.7990 -0.0134 0.0500 92. 54 11 43 53 11 42 232616.4080 -0.0167 0.0500 ! 93. 64 2 62 63 2 61 235471.2830 0.0054 0.0500 94. 63 3 60 62 3 59 235446.6460 0.0443 0.0500 95. 62 4 58 61 4 57 235427.6630 -0.0783 0.0500 96. 61 5 56 60 5 55 235418.0980 -0.0213 0.0500 97. 60 6 54 59 6 53 235422.5630 -0.0388 0.0500 98. 59 7 52 58 7 51 235448.1710 -0.0787 0.0500 99. 58 8 50 57 8 49 235505.5552 -0.0373 0.0500 ! 100. 67 6 61 66 6 60 260183.5380 -0.0313 0.0500 ! 101. 77 2 75 76 2 74 281487.6230 0.0422 0.0500 102. 76 3 73 75 3 72 281460.5730 -0.0037 0.0500 103. 75 4 71 74 4 70 281437.0990 0.0163 0.0500 104. 74 5 69 73 5 68 281419.0250 0.0173 0.0500 105. 73 6 67 72 6 66 281408.8270 -0.0577 0.0500 106. 72 7 65 71 7 64 281410.2559 0.1438 0.0500 107. 71 8 63 70 8 62 281427.3850 0.0698 0.0500 ! ! High K-1 tails ! 108. 36 12 24 35 12 23 168407.3860 0.1220 0.0500 ! 109. 37 11 27 36 11 26 168483.6610 0.0063 0.0500 110. 37 14 23 36 14 22 168394.4530 0.0585 0.0500 111. 37 14 24 36 14 23 168200.4770 -0.0047 0.0500 ! 112. 38 23 15 37 23 14 168378.3710 -0.0107 0.0500 113. 38 24 14 37 24 13 168173.6290 0.0002 0.0500 114. 38 25 13 37 25 12 167993.7980 -0.0051 0.0500 115. 38 26 12 37 26 11 167834.8780 0.0156 0.0500 116. 38 27 11 37 27 10 167693.5910 0.0126 0.0500 117. 38 28 10 37 28 9 167567.3960 0.0556 0.0500 118. 38 29 9 37 29 8 167454.0010 -0.0132 0.0500 119. 38 30 8 37 30 7 167351.8330 -0.0055 0.0500 ! 120. 39 16 24 38 16 23 176092.4436 -0.0124 0.0500 121. 39 17 22 38 17 21 175341.5238 -0.0233 0.0500 122. 39 30 9 38 30 8 171832.7804 -0.0126 0.0500 123. 39 31 8 38 31 7 171732.7698 -0.0158 0.0500 124. 39 32 7 38 32 6 171641.9306 -0.0148 0.0500 125. 39 33 6 38 33 5 171559.1112 -0.0325 0.0500 126. 39 35 4 38 35 3 171413.9574 -0.0039 0.0500 127. 39 36 3 38 36 2 171350.0607 0.0020 0.0500 ! 128. 40 36 4 39 36 3 175799.1225 -0.0022 0.0500 ! 129. 41 12 29 40 12 28 196323.1490 -0.0031 0.0500 ! 130. 42 11 31 41 11 30 193944.3642 0.0066 0.0500 131. 42 14 29 41 14 28 192968.0760 0.0019 0.0500 132. 42 15 27 41 15 26 192625.6440 0.0449 0.0500 133. 42 18 24 41 18 23 189030.8003 -0.0021 0.0500 134. 42 18 25 41 18 24 189030.0324 0.0867 0.0500 135. 42 27 15 41 27 14 185776.6078 0.0090 0.0500 ! 136. 43 11 32 42 11 31 196604.0840 -0.0145 0.0500 137. 43 16 28 42 16 27 195815.4780 0.0177 0.0500 138. 43 16 27 42 16 26 195982.3810 -0.0271 0.0500 139. 43 17 27 42 17 26 194723.6580 0.0681 0.0500 140. 43 17 26 42 17 25 194743.4690 -0.0179 0.0500 141. 43 18 26 42 18 25 193846.7280 0.0117 0.0500 142. 43 18 25 42 18 24 193848.6500 0.0042 0.0500 143.B 43 19 25 42 19 24 193143.1910 B -0.0091 0.0500 1.0E+00 193143.1218 144.B 43 19 24 42 19 23 193143.1910 B -0.0091 0.0500 1.0E+00 193143.2784 145.B 43 20 24 42 20 23 192566.7530 B -0.0028 0.0500 1.0E+00 192566.7504 146.B 43 20 23 42 20 22 192566.7530 B -0.0028 0.0500 1.0E+00 192566.7612 147. 43 33 10 42 33 9 189451.9959 0.0177 0.0500 148. 43 34 9 42 34 8 189350.5482 -0.0137 0.0500 149. 43 37 6 42 37 5 189093.5007 0.0249 0.0500 150. 43 38 5 42 38 4 189020.7251 0.0005 0.0500 ! 151. 44 22 22 43 22 21 196332.3750 0.0047 0.0500 152. 44 23 21 43 23 20 195954.3400 0.0093 0.0500 153. 44 24 20 43 24 19 195627.1550 -0.0045 0.0500 154. 44 25 19 43 25 18 195341.4480 -0.0624 0.0500 155. 44 26 18 43 26 17 195090.2410 0.0126 0.0500 156. 44 27 17 43 27 16 194867.7290 0.0062 0.0500 157. 44 28 16 43 28 15 194669.5360 -0.0152 0.0500 158. 44 29 15 43 29 14 194492.1440 0.0110 0.0500 159. 44 31 13 43 31 12 194188.3820 -0.0043 0.0500 160. 44 32 12 43 32 11 194057.6550 0.0090 0.0500 161. 44 33 11 43 33 10 193938.6620 0.0164 0.0500 162. 44 35 9 43 35 8 193730.4000 0.0052 0.0500 163. 44 36 8 43 36 7 193638.9040 0.0020 0.0500 164. 44 38 6 43 38 5 193476.7370 0.0282 0.0500 165. 44 39 5 43 39 4 193404.5580 -0.0123 0.0500 166. 44 40 4 43 40 3 193337.5820 -0.0158 0.0500 ! 167. 47 22 26 46 22 25 210393.1576 -0.0066 0.0500 ! 168. 48 14 34 47 14 33 229897.1200 -0.0770 0.0500 169. 48 15 34 47 15 33 221069.9511 -0.0140 0.0500 170. 48 16 33 47 16 32 220918.6463 -0.0335 0.0500 ! 171. 49 14 35 48 14 34 233525.8640 -0.0201 0.0500 172. 49 16 33 48 16 32 229825.2770 -0.0416 0.0500 173. 49 15 34 48 15 33 234691.2050 -0.0299 0.0500 174. 49 17 33 48 17 32 224800.1206 0.0481 0.0500 175. 49 20 30 48 20 29 221289.5841 0.0204 0.0500 176. 49 20 29 48 20 28 221291.3166 -0.0180 0.0500 ! 177. 50 15 36 49 15 35 229643.2830 0.0216 0.0500 178. 50 17 34 49 17 33 229860.9380 -0.0442 0.0500 179. 50 17 33 49 17 32 231382.5840 -0.0551 0.0500 180. 50 16 35 49 16 34 230594.6840 -0.0012 0.0500 181. 50 16 34 49 16 33 236276.4730 -0.0088 0.0500 182.B 50 22 29 49 22 28 224615.6005 B 0.1014 0.0500 1.2E-05 224615.4852 183.B 50 22 28 49 22 27 224615.6005 B 0.1014 0.0500 1.2E-05 224615.5129 184. 50 34 16 49 34 15 220822.8329 0.0021 0.0500 ! 185. 51 14 38 50 14 37 230330.7490 0.0028 0.0500 186. 51 16 36 50 16 35 235221.0490 -0.0350 0.0500 187. 51 17 35 50 17 34 234882.4970 0.0120 0.0500 188. 51 18 34 50 18 33 233586.4060 -0.0376 0.0500 189. 51 18 33 50 18 32 234058.3420 -0.0419 0.0500 190. 51 19 33 50 19 32 232222.9120 -0.0094 0.0500 191. 51 19 32 50 19 31 232290.5780 -0.0263 0.0500 192. 51 20 31 50 20 30 231088.9360 -0.0196 0.0500 193. 51 20 32 50 20 31 231080.9860 -0.0824 0.0500 194. 51 21 30 50 21 29 230157.3580 0.0414 0.0500 195. 51 21 31 50 21 30 230156.5540 0.0113 0.0500 196.B 51 22 30 50 22 29 229396.9109 B 0.0352 0.0500 1.3E-05 229396.8431 197.B 51 22 29 50 22 28 229396.9109 B 0.0352 0.0500 1.3E-05 229396.9083 198. 51 37 14 50 37 13 224912.6288 0.0550 0.0500 199. 51 38 13 50 38 12 224791.4771 0.0432 0.0500 200. 51 40 11 50 40 10 224575.6268 0.0567 0.0500 201. 51 42 9 50 42 8 224389.2328 -0.0165 0.0500 202. 51 44 7 50 44 6 224227.0349 -0.0099 0.0500 ! 203. 52 14 39 51 14 38 233828.6110 -0.0272 0.0500 204. 52 13 40 51 13 39 229714.1880 -0.0146 0.0500 205. 52 13 39 51 13 38 234743.7510 -0.0021 0.0500 206. 52 12 40 51 12 39 229854.5400 -0.0454 0.0500 207. 52 20 32 51 20 31 236042.6080 -0.0025 0.0500 208. 52 20 33 51 20 32 236026.5600 0.0011 0.0500 209. 52 21 31 51 21 30 235023.8020 -0.0191 0.0500 210. 52 21 32 51 21 31 235022.1640 0.0180 0.0500 211. 52 23 30 51 23 29 233515.1230 -0.0006 0.0500 212. 52 24 28 51 24 27 232933.3900 -0.0306 0.0500 213. 52 25 27 51 25 26 232432.9700 -0.0018 0.0500 214. 52 26 26 51 26 25 231997.6990 -0.0154 0.0500 215. 52 27 25 51 27 24 231615.7570 0.0111 0.0500 216. 52 28 24 51 28 23 231277.9910 -0.0059 0.0500 217. 52 29 23 51 29 22 230977.4060 0.0083 0.0500 218. 52 30 22 51 30 21 230708.3320 -0.0026 0.0500 219. 52 31 21 51 31 20 230466.2968 0.0165 0.0500 220. 52 32 20 51 32 19 230247.5300 -0.0062 0.0500 221. 52 33 19 51 33 18 230049.0740 0.0280 0.0500 222. 52 33 19 51 33 18 230049.0740 0.0280 0.0500 223. 52 34 18 51 34 17 229868.2460 -0.0138 0.0500 224. 52 36 16 51 36 15 229551.5000 -0.0414 0.0500 225. 52 37 15 51 37 14 229412.2370 0.0010 0.0500 226. 52 38 14 51 38 13 229283.7800 -0.0006 0.0500 227. 52 39 13 51 39 12 229164.9990 -0.0233 0.0500 228. 52 40 12 51 40 11 229054.9630 0.0026 0.0500 ! 229. 53 11 42 52 11 41 229148.1750 -0.1164 0.0500 230. 53 12 42 52 12 41 229139.4388 -0.0486 0.0500 231. 53 12 41 52 12 40 233225.0550 0.0124 0.0500 232. 53 13 41 52 13 40 233146.5400 0.0189 0.0500 233. 53 27 26 52 27 25 236257.8490 -0.0041 0.0500 234. 53 28 25 52 28 24 235898.1890 0.0187 0.0500 235. 53 31 22 52 31 21 235035.2386 0.0051 0.0500 236. 53 32 21 52 32 20 234802.9890 -0.0129 0.0500 237. 53 33 20 52 33 19 234592.3570 -0.0190 0.0500 238. 53 34 19 52 34 18 234400.6260 0.0087 0.0500 239. 53 35 18 52 35 17 234225.4300 0.0045 0.0500 240. 53 36 17 52 36 16 234064.8850 0.0321 0.0500 241. 53 37 16 52 37 15 233917.2330 -0.0057 0.0500 242. 53 38 15 52 38 14 233781.1480 -0.0099 0.0500 243. 53 39 14 52 39 13 233655.3700 -0.0109 0.0500 244. 53 40 13 52 40 12 233538.8660 0.0252 0.0500 245. 53 41 12 52 41 11 233430.6170 0.0092 0.0500 246. 53 42 11 52 42 10 233329.9040 0.0361 0.0500 247. 53 43 10 52 43 9 233235.9090 0.0036 0.0500 248. 53 44 9 52 44 8 233148.0940 0.0049 0.0500 249. 53 45 8 52 45 7 233065.8700 0.0102 0.0500 250. 53 46 7 52 46 6 232988.7080 -0.0130 0.0500 251. 53 47 6 52 47 5 232916.2040 -0.0260 0.0500 252. 53 48 5 52 48 4 232847.9920 0.0007 0.0500 253. 53 49 4 52 49 3 232783.6500 -0.0006 0.0500 ! 254. 56 15 41 55 15 40 258951.0300 0.0270 0.0500 255. 56 19 37 55 19 36 258956.8950 -0.0110 0.0500 ! 256. 57 16 42 56 16 41 259231.6030 0.0167 0.0500 257. 57 21 36 56 21 35 259888.7590 0.0159 0.0500 258. 57 21 37 56 21 36 259832.3876 -0.0216 0.0500 ! 259. 58 31 27 57 31 26 258009.5880 0.0511 0.0500 260. 58 28 30 57 28 29 259170.0020 0.0012 0.0500 261. 58 27 31 57 27 30 259658.9630 0.0115 0.0500 ! 262. 59 13 46 58 13 45 257857.1890 0.0109 0.0500 263. 59 14 46 58 14 45 257839.4310 -0.0107 0.0500 264. 59 43 16 58 43 15 260123.8660 -0.0472 0.0500 265. 59 44 15 58 44 14 260003.0490 0.0227 0.0500 266. 59 45 14 58 45 13 259889.9640 0.0029 0.0500 267. 59 46 13 58 46 12 259784.0300 0.0155 0.0500 268. 59 48 11 58 48 10 259590.9780 -0.0680 0.0500 269. 59 49 10 58 49 9 259502.8710 -0.0977 0.0500 270. 59 50 9 58 50 8 259419.8480 -0.0351 0.0500 271. 59 51 8 58 51 7 259341.4760 0.0886 0.0500 ! 272. 61 21 40 60 21 39 280931.1160 0.0208 0.0500 ! 273. 62 21 42 61 21 41 285490.8330 -0.0350 0.0500 274. 62 24 39 61 24 38 281187.7190 0.0401 0.0500 275. 62 24 38 61 24 37 281190.5690 0.0766 0.0500 ! 276. 63 27 37 62 27 36 283428.3290 0.0266 0.0500 ! 277. 64 16 49 63 16 48 283202.9850 0.0215 0.0500 278. 64 32 32 63 32 31 285469.7930 0.0178 0.0500 279. 64 38 26 63 38 25 283618.2550 -0.0197 0.0500 280. 64 39 25 63 39 24 283394.0260 -0.0132 0.0500 281. 64 40 24 63 40 23 283186.8650 -0.0413 0.0500 ! 282. 66 20 46 65 20 45 317144.6690 -0.0038 0.0500 ! 283.B 67 13 54 66 13 53 285601.2480 B -0.0056 0.0500 1.0E+00 285601.3010 284.B 67 14 54 66 14 53 285601.2480 B -0.0056 0.0500 1.0E+00 285601.2062 285. 67 19 48 66 19 47 317343.5380 0.0668 0.0500 ! 286. 69 11 58 68 11 57 285173.3145 -0.0223 0.0500 ! 287. 70 27 43 69 27 42 317518.0750 0.0229 0.0500 288. 70 27 44 69 27 43 317516.9970 0.0080 0.0500 ! 289. 71 34 37 70 34 36 317302.0270 0.0692 0.0500 ! 290. 72 54 18 71 54 17 317149.6750 -0.0094 0.0500 ! 291.B 74 15 59 73 15 58 317667.4240 B -0.0902 0.0500 1.0E+00 317667.5684 292.B 74 16 59 73 16 58 317667.4240 B -0.0902 0.0500 1.0E+00 317667.4599 ! 293. 75 14 61 74 14 60 317350.8950 -0.0348 0.0500 ! 294. 76 13 63 75 13 62 317134.8050 -0.0478 0.0500 ! ! Q-types ! 295. 55 4 51 55 4 52 175600.8687 0.0363 0.0500 296. 57 6 51 57 6 52 172361.4498 -0.0628 0.0500 297. 59 8 51 59 8 52 168616.1880 -0.0250 0.0500 298.B 61 8 53 61 8 54 175778.8500 B 0.0053 0.0500 1.0E+00 175778.8447 299.B 61 9 53 61 7 54 175778.8500 B 0.0053 0.0500 1.0E+00 175778.8447 300. 62 5 57 62 5 58 195227.2266 0.0115 0.0500 301. 68 9 59 68 9 60 195268.3454 -0.0213 0.0500 302. 65 7 58 65 7 59 195447.5920 0.0429 0.0500 303. 72 12 60 72 12 61 192316.6667 0.0045 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.035233 290 Distinct lines in fit Sigma.w = 0.704667 282 Degrees of freedom A /MHz 5620.5649(12) LJK /mHz 0.0 B /MHz 2572.94419(11) LKKJ/mHz 0.0 C /MHz 1771.423745(87) LK /mHz 0.0 DJ /kHz 0.134920(18) lJ /mHz 0.0 DJK /kHz 0.217480(82) lJK /mHz 0.0 DK /kHz 0.6711(21) lKJ /mHz 0.0 dJ /kHz 0.0439015(92) lK /mHz 0.0 dK /kHz 0.35170(19) 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 -0.0615 1.0000 C 0.0039 -0.0848 1.0000 DJ -0.5979 0.5901 0.2575 1.0000 DJK 0.7356 -0.1261 0.0669 -0.7640 1.0000 DK 0.8186 -0.1169 -0.0372 -0.4244 0.4398 1.0000 dJ -0.4643 0.7368 -0.4478 0.6206 -0.5031 -0.4675 1.0000 dK -0.4345 0.1196 -0.0169 0.6490 -0.7714 0.0376 0.2562 1.0000 Mean value of |C.ij|, i.ne.j = 0.3804 Mean value of C.ij, i.ne.j = 0.0005 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 4 <0.05 **** 3 <0.10 *** 3 <0.15 *** 0 <0.20 0 <0.25 2 <0.30 ** 0 <0.35 0 <0.40 4 <0.45 **** 2 <0.50 ** 1 <0.55 * 2 <0.60 ** 2 <0.65 ** 0 <0.70 2 <0.75 ** 2 <0.80 ** 1 <0.85 * 0 <0.90 0 <0.95 0 <1.00 _______________________________________________________________________________ There are no influential transitions with hjj > 0.500 mean of all values = 0.0278 WORST FITTING LINES (line number=(o-c)/error): 106= 2.9 67= 2.6 108= 2.4 229= -2.3 71= 2.1 76= -2.1 182= 2.0 _______________________________________________________________________________