ASFIT version 1.XII.2010 _______________________________________________________________________________ BCF, CBrClF2, 79.Br 35.Cl _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-S, representation-I.r : A = 3854.9988820701255463064 +- 0.0003113005763549608 B = 1700.8544931378673936706 +- 0.0003724484254250111 C = 1485.2521940422743682575 +- 0.0002625116049738192 DJ = 0.0001987232749721142 +- 0.0000000327541985391 DJK = 0.0000699564653703086 +- 0.0000001546006949097 DK = 0.0010987724169194083 +- 0.0000002210757210330 d1 = -0.0000393893768494096 +- 0.0000000279187512845 d2 = -0.0000030340884173275 +- 0.0000000082577129004 HJ = 0.0000000000121320765 +- 0.0000000000018357286 HJK = 0.0000000002065079346 +- 0.0000000000159822014 HKJ = -0.0000000011885036940 +- 0.0000000000326811489 HK = 0.0000000025771136486 +- 0.0000000000650340108 h1 = 0.0000000000079268339 +- 0.0000000000015543142 h2 = 0.0000000000025988449 +- 0.0000000000006929796 h3 = 0.0000000000001837174 +- 0.0000000000001736476 Deviation of fit = 0.038046 Weighted deviation of fit = 0.704028 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ ! ! aR-type ! 1. 51 15 37 50 15 36 164098.1600 0.0007 0.0500 2. 51 15 36 50 15 35 164098.6680 0.0645 0.0500 3. 51 14 38 50 14 37 164365.2860 -0.0011 0.0350 4. 51 14 37 50 14 36 164370.3810 -0.0059 0.0350 5. 51 11 41 50 11 40 165321.1240 -0.0097 0.0350 6. 62 27 35 61 27 34 198340.7820 -0.0100 0.0500 7. 62 18 45 61 18 44 199476.2560 0.0910 0.0500 8. 62 18 44 61 18 43 199476.2560 -0.0017 0.0500 9. 62 21 41 61 21 40 198915.4070 -0.0927 0.0500 10. 62 24 38 61 24 37 198571.2120 -0.0097 0.0500 11. 62 25 37 61 25 36 198484.7230 -0.0008 0.0500 12. 62 26 36 61 26 35 198408.4350 -0.0163 0.0500 13. 69 20 50 68 20 49 221947.6020 0.0299 0.0500 14. 69 21 49 68 21 48 221723.0190 0.0347 0.0500 15. 69 22 47 68 22 46 221533.7300 0.0222 0.0500 16. 69 23 46 68 23 45 221372.0260 -0.0035 0.0500 17. 69 24 45 68 24 44 221232.3590 -0.0508 0.0500 18. 69 28 41 68 28 40 220825.3410 -0.0171 0.0500 19. 69 29 40 68 29 39 220750.1820 -0.0328 0.0500 20. 69 32 37 68 32 36 220566.5910 -0.0026 0.0500 21. 69 34 35 68 34 34 220470.6340 0.0065 0.0500 22. 69 39 30 68 39 29 220291.9110 -0.0167 0.0500 23. 69 20 49 68 20 48 221947.6020 0.0033 0.0500 24. 70 30 40 69 30 39 223901.0960 -0.0097 0.0500 25. 70 31 39 69 31 38 223837.4340 -0.0048 0.0500 26. 70 29 41 69 29 40 223971.6740 -0.0078 0.0400 27. 74 21 54 73 21 53 238097.2450 0.0299 0.0500 28. 74 25 49 73 25 48 237318.1910 0.0006 0.0500 29. 74 26 48 73 26 47 237184.1210 -0.0522 0.0500 30. 74 28 46 73 28 45 236961.1720 -0.0777 0.0500 31. 74 23 51 73 23 50 237648.0710 0.0060 0.0500 32. 74 21 53 73 21 52 238097.2450 -0.0019 0.0500 33. 75 34 41 74 34 40 239733.2410 -0.0012 0.0500 34. 75 35 40 74 35 39 239679.3140 -0.0237 0.0500 35. 89 29 60 88 29 59 285394.4780 0.0378 0.0500 36. 89 28 61 88 28 60 285564.9250 -0.0117 0.0500 37. 89 27 62 88 27 61 285757.9700 0.0028 0.0500 38. 90 12 78 89 12 77 285208.9050 -0.0114 0.0500 39. 90 13 78 89 13 77 285207.2310 0.0028 0.0500 40. 93 6 87 92 6 86 285107.6890 -0.0601 0.0500 41. 95 22 73 94 22 72 307434.3350 -0.0269 0.0500 42. 95 21 75 94 21 74 308042.3420 -0.0388 0.0500 43. 95 18 78 94 18 77 308038.5170 0.0325 0.0500 44. 96 31 65 95 31 64 307778.1330 -0.0054 0.0500 45. 96 30 66 95 30 65 307952.7580 -0.0117 0.0500 46. 96 29 67 95 29 66 308148.9260 0.0101 0.0500 47. 96 15 81 95 15 80 307863.9550 -0.0148 0.0500 ! ! bR-type ! 48. 7 7 1 6 6 0 51709.0110 0.0180 0.0750 49. 8 7 2 7 6 1 54899.7800 0.0383 0.0750 50. 8 8 1 7 7 0 59418.2290 0.0527 0.0750 51. 8 6 2 7 5 3 50379.6310 0.0203 0.0750 52. 9 8 2 8 7 1 62608.9290 -0.0498 0.0750 53. 9 9 1 8 8 0 67127.1600 0.0539 0.0500 54. 9 7 3 8 6 2 58089.6370 -0.0168 0.0750 55. 9 5 4 8 4 5 49038.2360 0.1146 0.0750 56. 9 5 5 8 4 4 49024.9440 0.0772 0.0750 57. 10 6 5 9 5 4 56750.0220 0.0421 0.0750 58. 10 5 5 9 4 6 52218.4190 -0.0057 0.0750 59. 10 5 6 9 4 5 52183.9690 -0.0413 0.0750 60. 10 7 4 9 6 3 61278.1750 0.0951 0.0750 61. 10 8 3 9 7 2 65799.2190 0.0492 0.0750 62. 10 9 2 9 8 1 70317.8100 -0.1099 0.0750 63. 10 6 4 9 5 5 56750.8930 0.0183 0.0750 64. 11 5 7 10 4 6 55318.8780 0.0893 0.0750 65. 11 6 6 10 5 5 59927.9270 0.0749 0.0750 66. 11 7 5 10 6 4 64464.2990 0.0645 0.0750 67. 11 8 4 10 7 3 68988.2470 -0.0493 0.0750 68. 11 6 5 10 5 6 59930.5610 0.0239 0.0750 69. 11 5 6 10 4 7 55398.7100 0.0284 0.0750 70. 12 6 6 11 5 7 63104.8920 0.0406 0.0750 71. 12 7 6 11 6 5 67647.2820 0.1045 0.0750 72. 12 5 7 11 4 8 58584.5660 0.0034 0.0750 73. 12 5 8 11 4 7 58415.1930 0.1266 0.0750 74. 12 6 7 11 5 6 63097.7290 0.0255 0.0750 75. 13 5 8 12 4 9 61786.2090 0.0156 0.0750 76. 13 6 7 12 5 8 66273.1890 -0.0389 0.0750 77. 13 6 8 12 5 7 66255.9990 0.0596 0.0750 78. 13 5 9 12 4 8 61452.7100 -0.0003 0.0750 79. 28 26 3 27 25 2 204487.3520 -0.0113 0.0500 80. 28 25 3 27 24 4 199976.9980 0.0071 0.0500 81. 29 24 6 28 23 5 198654.4250 -0.0164 0.0500 82. 30 28 3 29 27 2 219883.5780 0.0006 0.0500 83. 30 29 2 29 28 1 224391.7060 -0.0133 0.0500 84. 31 24 8 30 23 7 205030.5480 -0.0546 0.0500 85. 31 27 4 30 26 5 218563.1080 -0.0119 0.0500 86. 32 27 5 31 26 6 221751.3350 0.0070 0.0500 87. 33 30 4 32 29 3 238464.3540 -0.0120 0.0500 88. 33 26 7 32 25 8 220428.9220 -0.0161 0.0500 89. 34 21 14 33 20 13 201041.6290 -0.0037 0.0500 90. 34 29 6 33 28 5 237144.7810 -0.0025 0.0500 91. 35 20 16 34 19 15 199701.0310 -0.0157 0.0500 92. 35 25 11 34 24 10 222290.9590 0.0898 0.0500 93. 35 21 15 34 20 14 204224.3960 0.0001 0.0500 94. 36 28 9 35 27 8 239010.6930 -0.0264 0.0500 95. 36 19 18 35 18 17 198350.5190 -0.0046 0.0500 96. 36 24 13 35 23 12 220962.3900 0.0098 0.0500 97. 37 24 14 36 23 13 224146.8090 0.0073 0.0500 98. 37 23 15 36 22 14 219629.5760 0.0084 0.0500 99. 38 23 15 37 22 16 222812.0550 -0.0050 0.0500 100. 38 22 16 37 21 17 218290.7230 -0.0015 0.0500 101. 38 19 20 37 18 19 204699.3860 0.0015 0.0500 102. 39 22 17 38 21 18 221470.5650 0.0005 0.0500 103. 39 17 23 38 16 22 198757.7700 -0.0115 0.0500 104. 39 26 13 38 25 14 239544.9680 0.0058 0.0500 105. 40 25 16 39 24 15 238213.1540 -0.0104 0.0500 106. 40 21 19 39 20 20 220119.5360 -0.0188 0.0500 107. 41 16 26 40 15 25 200465.0000 -0.0143 0.0500 108. 41 21 21 40 20 20 223294.1130 0.0152 0.0500 109. 42 20 23 41 19 22 221924.0040 0.0009 0.0500 110. 42 38 4 41 37 5 303177.6390 -0.0475 0.0500 111. 42 42 0 41 41 1 321168.3470 0.0811 0.0500 112. 42 39 3 41 38 4 307676.9220 -0.0131 0.0500 113. 43 23 21 42 22 20 238707.7380 -0.0059 0.0500 114. 43 19 25 42 18 24 220532.1810 0.0073 0.0500 115. 44 18 27 43 17 26 219108.5100 0.0208 0.0500 116. 44 19 25 43 18 26 223690.5920 0.0184 0.0500 117. 44 38 6 43 37 7 309549.6560 0.0560 0.0500 118. 44 41 3 43 40 4 323044.3650 0.0402 0.0500 119. 44 22 23 43 21 22 237348.4510 0.0016 0.0500 120. 45 18 28 44 17 27 222255.2000 0.0097 0.0500 121. 45 37 8 44 36 9 308234.5320 -0.0160 0.0500 122. 45 40 5 44 39 6 321732.8010 -0.0154 0.0500 123. 46 21 26 45 20 25 239137.6390 -0.0047 0.0500 124. 46 41 5 45 40 6 329415.3510 -0.0194 0.0500 125. 46 35 11 45 34 12 302414.6000 -0.0322 0.0500 126. 46 17 30 45 16 29 220767.1350 0.0184 0.0500 127. 47 17 31 46 16 30 223891.4140 -0.0181 0.0500 128. 47 20 28 46 19 27 237731.5400 -0.0822 0.0500 129. 47 39 9 46 38 8 323604.7730 0.0408 0.0500 130. 47 16 32 46 15 31 219197.7850 -0.0385 0.0500 131. 47 17 30 46 16 31 223891.4280 -0.0069 0.0500 132. 47 16 31 46 15 32 219197.7850 -0.0922 0.0500 133. 49 33 16 48 32 17 302953.5880 -0.0532 0.0500 134. 49 29 21 48 28 20 284906.7230 0.0027 0.0500 135. 49 19 31 48 18 30 239430.5210 -0.0260 0.0500 136. 49 37 13 48 36 12 320972.4360 0.0245 0.0500 137. 50 14 36 49 13 37 218588.2990 -0.0338 0.0500 138. 50 14 37 49 13 36 218532.8810 -0.0453 0.0500 139. 51 33 19 50 32 18 309316.7610 0.0793 0.0500 140. 51 36 16 50 35 15 322835.6160 -0.0178 0.0500 141. 52 35 18 51 34 17 321512.6530 0.0142 0.0500 142. 52 32 21 51 31 20 307986.4570 -0.0197 0.0500 143. 52 37 16 51 36 15 330521.2120 -0.0091 0.0500 144. 52 17 35 51 16 36 239413.3390 -0.0559 0.0500 145. 53 30 24 52 29 23 302134.5740 -0.0132 0.0500 146. 53 13 40 52 12 41 222519.3940 0.0112 0.0500 147. 54 4 51 53 3 50 165336.2800 -0.0320 0.0350 148. 54 34 20 53 33 21 323366.0730 -0.0215 0.0500 149. 55 33 22 54 32 23 322034.2650 0.0491 0.0500 150. 55 1 55 54 0 54 164006.9320 -0.0175 0.0350 151. 55 2 54 54 1 53 165433.9820 -0.0036 0.0350 152. 56 34 23 55 33 22 329723.3930 -0.0196 0.0500 153. 56 33 23 55 32 24 325211.6110 0.0170 0.0500 154. 57 32 25 56 31 26 323872.5080 0.0599 0.0500 155. 58 31 28 57 30 27 322526.4450 0.0580 0.0500 156. 59 26 34 58 25 33 303003.2040 -0.0378 0.0500 157. 59 32 28 58 31 27 330219.9710 -0.0540 0.0500 158. 59 27 33 58 26 32 307557.4370 -0.0181 0.0500 159. 61 29 33 60 28 32 322970.5230 0.0095 0.0500 160. 61 26 36 60 25 35 309311.4440 -0.0331 0.0500 161. 62 24 39 61 23 38 303279.5240 -0.0629 0.0500 162. 62 25 38 61 24 37 307879.7770 -0.0100 0.0500 163. 62 28 34 61 27 35 321586.1880 0.0186 0.0500 164. 63 29 35 62 28 34 329294.1200 0.0351 0.0500 165. 63 10 54 62 9 53 201332.9420 0.0321 0.0500 166. 64 8 57 63 7 56 200838.0120 0.0189 0.0500 167. 64 24 41 63 23 40 309543.5650 0.0534 0.0500 168. 64 7 57 63 8 56 200835.1540 0.0291 0.0500 169. 65 26 40 64 25 39 321897.5100 0.0880 0.0500 170. 65 23 43 64 22 42 308015.4600 0.0019 0.0500 171. 66 4 63 65 3 62 200903.5020 0.0049 0.0500 172. 66 27 39 65 26 40 329627.5620 -0.0016 0.0500 173. 66 3 64 65 2 63 199472.5090 0.0005 0.0500 174. 67 0 67 66 1 66 199584.3290 0.0037 0.0500 175. 67 2 66 66 1 65 201009.1000 0.0004 0.0500 176. 67 22 46 66 21 45 309508.1460 0.0867 0.0500 177. 68 21 48 67 20 47 307785.6420 0.0121 0.0500 178. 69 10 59 68 11 58 220137.0110 0.0029 0.0500 179. 69 11 59 68 10 58 220561.8270 -0.0197 0.0500 180. 69 16 53 68 15 54 285103.0680 0.0236 0.0500 181. 70 23 48 69 22 47 323516.1150 0.0294 0.0500 182. 70 10 60 69 11 59 223129.8730 0.0815 0.0500 183. 70 9 62 69 8 61 220079.5760 0.0076 0.0500 184. 70 8 62 69 9 61 220076.9590 -0.0098 0.0500 185. 70 11 59 69 12 58 223988.1720 -0.0134 0.0400 186. 71 6 65 70 7 64 220049.7130 -0.0168 0.0500 187. 71 6 66 70 5 65 218593.4980 -0.0010 0.0500 188. 71 7 64 70 8 63 221525.3300 0.0678 0.0500 189. 72 5 67 71 6 66 221553.8060 0.0100 0.0500 190. 72 4 68 71 5 67 220111.5440 0.0065 0.0500 191. 72 23 50 71 22 49 329676.1690 -0.0308 0.0500 192. 72 6 66 71 7 65 223008.4990 0.0061 0.0500 193. 73 3 71 72 2 70 220211.0900 0.0428 0.0500 194. 73 21 53 72 20 52 322957.6950 0.0378 0.0500 195. 73 5 68 72 6 67 224513.9430 0.0039 0.0500 196. 73 4 70 72 3 69 221639.2330 -0.0025 0.0500 197. 73 4 69 72 5 68 223072.5950 0.0019 0.0500 198. 74 12 63 73 11 62 236948.6660 -0.0615 0.0500 199. 74 0 74 73 1 73 220324.6020 0.0137 0.0500 200. 74 2 72 73 3 71 223172.8540 0.0209 0.0500 201. 75 0 75 74 1 74 223286.6010 -0.0068 0.0500 202. 76 9 67 75 10 66 239311.1140 -0.0672 0.0500 203. 77 7 71 76 6 70 237800.8840 0.0146 0.0500 204. 77 8 70 76 7 69 239263.4310 0.0153 0.0500 205. 78 5 74 77 4 73 237874.7990 0.0080 0.0500 206. 78 6 73 77 5 72 239312.0740 0.0091 0.0500 207. 79 3 77 78 2 76 237978.3240 0.0100 0.0500 208. 79 4 76 78 3 75 239404.3830 0.0111 0.0500 209. 79 17 63 78 16 62 307477.2450 0.0036 0.0500 210. 80 2 79 79 1 78 239515.4010 0.0175 0.0500 211. 80 1 80 79 0 79 238093.2400 0.0134 0.0500 212. 90 12 78 89 13 77 285203.9570 0.0038 0.0500 213. 90 13 78 89 12 77 285212.2040 0.0126 0.0500 214. 91 10 81 90 11 80 285058.1480 0.0075 0.0500 215. 92 8 84 91 9 83 285048.6950 -0.0232 0.0500 216. 93 7 87 92 6 86 285107.7480 -0.0011 0.0500 217. 94 5 90 93 4 89 285201.8220 -0.0529 0.0500 218. 96 16 80 95 17 79 308168.5940 0.0625 0.0500 219. 97 10 87 96 11 86 302745.5470 0.0309 0.0500 220. 98 8 90 97 9 89 302761.8170 -0.0201 0.0500 221. 99 6 93 98 7 92 302832.2260 -0.0413 0.0500 222. 100 4 96 99 5 95 302931.4890 -0.0406 0.0500 223. 101 16 86 100 15 85 322384.3140 0.0461 0.0500 224. 101 3 99 100 2 98 303045.2960 -0.0473 0.0500 225. 102 4 99 101 3 98 307418.2880 -0.0173 0.0500 226. 102 0 102 101 1 101 303165.0010 -0.0847 0.0500 227. 103 12 91 102 13 90 323416.8500 0.0896 0.0500 228. 103 2 102 102 1 101 307536.4020 0.0588 0.0500 229. 103 17 87 102 16 86 330061.0830 -0.0783 0.0500 230. 103 17 87 102 16 86 330061.1410 -0.0203 0.0500 231. 103 11 92 102 12 91 321912.4380 0.0428 0.0500 232. 104 10 94 103 11 93 323378.3730 0.0062 0.0500 233. 104 9 95 103 10 94 321916.3150 0.0101 0.0500 234. 104 0 104 103 1 103 309073.7640 -0.0004 0.0500 235. 105 12 93 104 13 92 329299.5560 -0.0445 0.0500 236. 105 7 98 104 8 97 321978.1700 0.0122 0.0500 237. 106 10 96 105 11 95 329272.2060 -0.0002 0.0500 238. 106 6 101 105 5 100 322072.1480 0.0453 0.0500 239. 106 7 100 105 6 99 323497.8470 0.0085 0.0500 240. 107 4 104 106 3 103 322183.3750 0.0505 0.0500 241. 107 5 103 106 4 102 323602.1840 0.0121 0.0500 242. 107 9 99 106 8 98 329315.9380 -0.0499 0.0500 243. 108 3 106 107 2 105 323718.5910 0.0259 0.0500 244. 108 1 107 107 2 106 322302.8190 0.0676 0.0500 245. 108 7 102 107 6 101 329399.5250 0.0092 0.0500 246. 108 3 105 107 4 104 325135.3810 0.0286 0.0500 247. 109 4 105 108 5 104 329505.1070 -0.0530 0.0500 248. 109 0 109 108 1 108 323839.9190 0.0331 0.0500 249. 109 2 108 108 1 107 325255.0900 0.0345 0.0500 250. 110 2 108 109 3 107 329622.2130 -0.0477 0.0500 251. 111 1 111 110 0 110 329743.9840 -0.0571 0.0500 ! ! bQ-type ! 252. 60 37 23 60 36 24 164396.8370 0.0000 0.0350 253. 61 37 24 61 36 25 164372.2590 -0.0321 0.0350 254. 65 37 28 65 36 29 164261.6100 0.0248 0.0350 255. 66 37 29 66 36 30 164230.5660 -0.0051 0.0350 256. 67 37 30 67 36 31 164198.1290 -0.0073 0.0350 257. 68 37 31 68 36 32 164164.2410 0.0044 0.0350 258. 69 37 32 69 36 33 164128.8290 0.0019 0.0350 259. 70 37 33 70 36 34 164091.8840 0.0223 0.0350 260. 71 37 34 71 36 35 164053.2720 -0.0219 0.0350 261. 72 37 35 72 36 36 164013.0580 -0.0179 0.0350 262. 66 42 24 66 41 25 186893.4010 -0.0422 0.0500 263. 67 42 25 67 41 26 186871.1850 0.0145 0.0500 264. 68 42 26 68 41 27 186847.9150 0.0077 0.0500 265. 69 42 27 69 41 28 186823.6070 -0.0171 0.0500 266. 71 42 29 71 41 30 186771.8380 -0.0387 0.0500 267. 72 42 30 72 41 31 186744.3230 -0.0278 0.0500 268. 74 42 32 74 41 33 186685.8430 0.0067 0.0500 269. 75 42 33 75 41 34 186654.7820 -0.0009 0.0500 270. 76 42 34 76 41 35 186622.4570 -0.0310 0.0500 271. 73 45 28 73 44 29 200300.0030 -0.0003 0.0500 272. 74 45 29 74 44 30 200275.5830 -0.0500 0.0500 273. 76 45 31 76 44 32 200223.8960 -0.0379 0.0500 274. 77 45 32 77 44 33 200196.5630 0.0111 0.0500 275. 79 45 34 79 44 35 200138.6410 0.0544 0.0500 276. 80 45 35 80 44 36 200107.9740 0.0264 0.0500 277. 81 45 36 81 44 37 200076.2080 0.0414 0.0500 278. 76 47 29 76 46 30 209269.8110 0.0123 0.0500 279. 78 47 31 78 46 32 209220.6000 -0.0210 0.0500 280. 79 47 32 79 46 33 209194.6180 -0.0010 0.0500 281. 86 47 39 86 46 40 208983.9190 0.0031 0.0500 282. 87 47 40 87 46 41 208949.4250 0.0173 0.0500 283. 88 47 41 88 46 42 208913.7320 0.0144 0.0500 284. 73 50 23 73 49 24 222867.8550 -0.0046 0.0500 285. 78 50 28 78 49 29 222770.4890 0.0074 0.0500 286. 81 50 31 81 49 32 222702.7310 -0.0292 0.0500 ------------------------------------------------------------------------------------------------------ Sigma = 0.038046 286 Distinct lines in fit Sigma.w = 0.704028 271 Degrees of freedom A /MHz 3854.99888(31) LJK /mHz 0.0 B /MHz 1700.85449(37) LKKJ/mHz 0.0 C /MHz 1485.25219(26) LK /mHz 0.0 DJ /kHz 0.198723(32) l1 /mHz 0.0 DJK /kHz 0.06995(15) l2 /mHz 0.0 DK /kHz 1.09877(22) l3 /mHz 0.0 d1 /kHz -0.039389(27) l4 /mHz 0.0 d2 /kHz -0.0030340(82) PJ /microHz 0.0 HJ / Hz 0.0000121(18) PJJK /microHz 0.0 HJK / Hz 0.000206(15) PJK /microHz 0.0 HKJ / Hz -0.001188(32) PKJ /microHz 0.0 HK / Hz 0.002577(65) PKKJ /microHz 0.0 h1 / Hz 0.0000079(15) PK /microHz 0.0 h2 / Hz 0.00000259(69) p1 /microHz 0.0 h3 / Hz 0.00000018(17) p2 /microHz 0.0 LJ /mHz 0.0 p3 /microHz 0.0 LJJK/mHz 0.0 p4 /microHz 0.0 p5 /microHz 0.0 CORRELATION COEFFICIENTS, C.ij: A B C DJ DJK DK d1 d2 A 1.0000 B -0.2186 1.0000 C -0.1718 -0.4459 1.0000 DJ -0.3954 0.7829 0.1474 1.0000 DJK 0.6304 -0.4517 0.1371 -0.5387 1.0000 DK 0.3283 0.0907 -0.3645 -0.0288 -0.4567 1.0000 d1 0.1461 -0.9293 0.6814 -0.6041 0.4679 -0.2329 1.0000 d2 0.0636 -0.7392 0.5979 -0.3733 0.2297 -0.0778 0.7516 1.0000 HJ -0.4168 0.7674 0.0702 0.9701 -0.6530 0.0912 -0.6429 -0.4124 HJK 0.4727 -0.2471 0.0474 -0.3133 0.8210 -0.4215 0.2572 0.2125 HKJ 0.0594 -0.0437 0.1519 -0.0289 0.0496 -0.0249 0.1090 -0.1078 HK 0.2258 0.0505 -0.3103 -0.0386 -0.3241 0.7555 -0.1782 0.0251 h1 -0.2105 0.9097 -0.5697 0.6850 -0.5548 0.2498 -0.9762 -0.7212 h2 -0.1091 0.7633 -0.5374 0.4841 -0.3148 0.1093 -0.7976 -0.9595 h3 -0.1412 0.5007 -0.2540 0.4241 -0.3147 0.1057 -0.5374 -0.6947 HJ HJK HKJ HK h1 h2 h3 HJ 1.0000 HJK -0.4787 1.0000 HKJ 0.0413 -0.4421 1.0000 HK 0.0061 -0.0465 -0.6308 1.0000 h1 0.7511 -0.3665 -0.0568 0.1624 1.0000 h2 0.5395 -0.2406 0.0455 0.0247 0.8092 1.0000 h3 0.4853 -0.2500 0.0373 0.0302 0.5967 0.7963 1.0000 Mean value of |C.ij|, i.ne.j = 0.3728 Mean value of C.ij, i.ne.j = -0.0157 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 15 <0.05 *************** 8 <0.10 ******** 9 <0.15 ********* 4 <0.20 **** 10 <0.25 ********** 2 <0.30 ** 6 <0.35 ****** 4 <0.40 **** 6 <0.45 ****** 7 <0.50 ******* 5 <0.55 ***** 4 <0.60 **** 4 <0.65 **** 4 <0.70 **** 2 <0.75 ** 8 <0.80 ******** 2 <0.85 ** 0 <0.90 2 <0.95 ** 3 <1.00 *** _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj >0.500 209. 79 17 63 78 16 62 307477.2450 0.0036 0.8819 mean of all values = 0.0524 WORST FITTING LINES (line number=(o-c)/error): 9= -1.9 132= -1.8 7= 1.8 92= 1.8 227= 1.8 169= 1.8 176= 1.7 _______________________________________________________________________________