program ERHAM V16g-R1 12 oct 2009 *** date and time: 24 jan 2018 22: 0:45 -------------------------------------------------------------------------------- pyruvic acid, v_24=2 (02), A+E -------------------------------------------------------------------------------- * CYCLE 6 * J' Ka' Kc' J" Ka" Kc" obs obs-calc error qq' N 1. 4 0 4 3 0 3 19962.1400 -0.1242 0.1000 00 1 2. 5 0 5 4 0 4 24282.2200 -0.1283 0.1000 00 3. 6 0 6 5 0 5 28657.7600 -0.1857 0.1000 00 4. 7 0 7 6 0 6 33060.8000 -0.2677 0.1000 00 5. 8 0 8 7 0 7 37473.9800 -0.2554 0.1000 00 6. 4 1 4 3 1 3 19653.1200 -0.1025 0.1000 00 2 7. 5 1 5 4 1 4 24167.1900 -0.1477 0.1000 00 8. 6 1 6 5 1 5 28620.4900 -0.1595 0.1000 00 9. 7 1 7 6 1 6 33049.7900 -0.1076 0.1000 00 10. 8 1 8 7 1 7 37470.8000 -0.2581 0.1000 00 11. 4 1 3 3 1 2 24404.1900 -0.0105 0.1000 00 3 12. 5 1 4 4 1 3 29097.3000 -0.0275 0.1000 00 13.E 6 2 5 5 2 4 32579.4400 -2.0979 0.0000--excl 4 14. 7 2 6 6 2 5 37195.2300 -0.1294 0.1000 00 15. 5 2 3 4 2 2 32154.9100 -0.1295 0.1000 00 5 16. 6 3 4 5 3 3 35273.6800 0.0025 0.1000 00 6 17. 21 10 11 21 10 12 9964.5900 0.0708 0.1000 00 20 18. 23 11 12 23 11 13 9214.9400 0.1494 0.1000 00 22 19. 24 11 13 24 11 14 16379.1600 0.2164 0.1000 00 20. 26 12 14 26 12 15 15350.2400 0.3863 0.1000 00 24 21. 28 13 15 28 13 16 14231.0400 0.5761 0.1000 00 26 22. 30 14 16 30 14 17 13059.6900 0.6632 0.1000 00 28 23. 36 0 36 35 0 35 161155.7126 -0.4997 0.0500 00 1 24. 37 0 37 36 0 36 165571.4322 -0.4813 0.0500 00 25. 38 0 38 37 0 37 169986.9897 -0.4691 0.0500 00 26. 39 0 39 38 0 38 174402.3909 -0.4529 0.0500 00 27. 43 0 43 42 0 42 192062.3369 -0.3605 0.0500 00 28. 44 0 44 43 0 43 196476.8992 -0.3192 0.0500 00 29. 45 0 45 44 0 44 200891.2196 -0.3345 0.0500 00 30. 46 0 46 45 0 45 205305.4242 -0.2762 0.0500 00 31. 47 0 47 46 0 46 209719.4039 -0.2492 0.0500 00 32. 48 0 48 47 0 47 214133.1877 -0.2204 0.0500 00 33. 49 0 49 48 0 48 218546.7784 -0.1829 0.0500 00 34. 51 0 51 50 0 50 227373.2755 -0.1700 0.0500 00 35. 52 0 52 51 0 51 231786.3124 -0.0559 0.0500 00 36. 53 0 53 52 0 52 236198.9909 -0.0818 0.0500 00 37. 54 0 54 53 0 53 240611.5068 -0.0479 0.0500 00 38. 64 0 64 63 0 63 284723.4552 0.2235 0.0500 00 39. 65 0 65 64 0 64 289133.0899 0.0951 0.0500 00 40. 70 0 70 69 0 69 311177.7541 0.1025 0.0500 00 41. 35 1 34 34 1 33 160981.7729 -0.0270 0.0500 00 3 42. 36 1 35 35 1 34 165397.5209 0.0165 0.0500 00 43. 37 1 36 36 1 35 169813.1113 0.0490 0.0500 00 44. 38 1 37 37 1 36 174228.5432 0.0744 0.0500 00 45. 42 1 41 41 1 40 191888.7104 0.2175 0.0500 00 46. 43 1 42 42 1 41 196303.2916 0.2148 0.0500 00 47. 44 1 43 43 1 42 200717.7403 0.2572 0.0500 00 48. 45 1 44 44 1 43 205131.9975 0.2896 0.0500 00 49. 46 1 45 45 1 44 209546.0392 0.2923 0.0500 00 50. 47 1 46 46 1 45 213959.9154 0.3193 0.0500 00 51. 48 1 47 47 1 46 218373.5912 0.3400 0.0500 00 52. 50 1 49 49 1 48 227200.3452 0.3821 0.0500 00 53. 51 1 50 50 1 49 231613.4002 0.3886 0.0500 00 54. 52 1 51 51 1 50 236026.2372 0.3873 0.0500 00 55.E 53 1 52 52 1 51 240439.1766 0.7027 0.0000--excl 56. 63 1 62 62 1 61 284552.2648 0.2203 0.0500 00 57. 64 1 63 63 1 62 288962.2024 0.1553 0.0500 00 58. 69 1 68 68 1 67 311007.8649 -0.1848 0.0500 00 59. 34 2 32 33 2 31 160808.5561 0.2060 0.0500 00 5 60. 36 2 34 35 2 33 169639.3866 0.2282 0.0500 00 61. 37 2 35 36 2 34 174054.6487 0.2778 0.0500 00 62. 41 2 39 40 2 38 191714.0409 0.2498 0.0500 00 63. 42 2 40 41 2 39 196128.4703 0.2109 0.0500 00 64. 43 2 41 42 2 40 200542.7524 0.1900 0.0500 00 65. 44 2 42 43 2 41 204956.8115 0.1167 0.0500 00 66. 45 2 43 44 2 42 209370.6791 0.0276 0.0500 00 67. 46 2 44 45 2 43 213784.3173 -0.1107 0.0500 00 68. 47 2 45 46 2 44 218197.7791 -0.2402 0.0500 00 69. 49 2 47 48 2 46 227024.0722 -0.5556 0.0500 00 70.E 50 2 48 49 2 47 231436.6558 -0.9803 0.0000--excl 71.E 51 2 49 50 2 48 235849.0976 -1.3436 0.0000--excl 72.E 52 2 50 51 2 49 240260.9387 -2.0997 0.0000--excl 73.E 63 2 61 62 2 60 288783.9458 -2.7294 0.0000--excl 74.E 68 2 66 67 2 65 310828.6658 -4.2073 0.0000--excl 75. 33 3 30 32 3 29 160639.7061 0.3179 0.0500 00 7 76. 35 3 32 34 3 31 169469.1713 0.3443 0.0500 00 77. 36 3 33 35 3 32 173883.7743 0.3263 0.0500 00 78. 40 3 37 39 3 36 191541.2000 0.2391 0.0500 00 79. 41 3 38 40 3 37 195955.2088 0.1671 0.0500 00 80. 42 3 39 41 3 38 200368.9876 0.0027 0.0500 00 81. 43 3 40 42 3 39 204782.7423 -0.0403 0.0500 00 82. 44 3 41 43 3 40 209196.1507 -0.2761 0.0500 00 83. 45 3 42 44 3 41 213609.5416 -0.3692 0.0500 00 84. 46 3 43 45 3 42 218022.6638 -0.5638 0.0500 00 85.E 48 3 45 47 3 44 226848.0723 -1.2617 0.0000--excl 86.E 49 3 46 48 3 45 231260.4124 -1.6992 0.0000--excl 87.E 50 3 47 49 3 46 235672.4780 -2.2196 0.0000--excl 88.E 51 3 48 50 3 47 240084.0949 -2.9916 0.0000--excl 89. 32 4 28 31 4 27 160480.9246 0.3599 0.0500 00 9 90.E 34 4 30 33 4 29 169308.4319 1.6482 0.0000--excl 91.E 35 4 31 34 4 30 173719.5232 -0.5171 0.0000--excl 92. 39 4 35 38 4 34 191373.5370 0.2781 0.0500 00 93. 40 4 36 39 4 35 195786.6771 0.1913 0.0500 00 94. 41 4 37 40 4 36 200199.7400 0.0980 0.0500 00 95. 42 4 38 41 4 37 204612.7144 0.0029 0.0500 00 96. 43 4 39 42 4 38 209025.4947 -0.1848 0.0500 00 97. 44 4 40 43 4 39 213438.1890 -0.3443 0.0500 00 98. 45 4 41 44 4 40 217850.6281 -0.6327 0.0500 00 99.E 47 4 43 46 4 42 226675.0223 -1.2712 0.0000--excl 100.E 48 4 44 47 4 43 231086.8468 -1.7323 0.0000--excl 101.E 49 4 45 48 4 44 235498.3970 -2.3019 0.0000--excl 102.E 50 4 46 49 4 45 239909.6896 -2.9549 0.0000--excl 103. 31 5 26 30 5 25 160341.8961 0.3747 0.0500 00 11 104. 33 5 28 32 5 27 169161.0556 0.3373 0.0500 00 105. 34 5 29 33 5 28 173571.2521 0.1760 0.0500 00 106. 38 5 33 37 5 32 191215.5642 0.0772 0.0500 00 107. 39 5 34 38 5 33 195627.2452 0.2218 0.0500 00 108. 40 5 35 39 5 34 200038.8935 0.2533 0.0500 00 109. 41 5 36 40 5 35 204450.4280 0.1262 0.0500 00 110. 42 5 37 41 5 36 208861.9787 0.0012 0.0500 00 111. 43 5 38 42 5 37 213273.4683 -0.1717 0.0500 00 112. 44 5 39 43 5 38 217684.8727 -0.3924 0.0500 00 113.E 46 5 41 45 5 40 226507.3714 -0.9493 0.0000--excl 114.E 47 5 42 46 5 41 230918.5883 -1.1260 0.0000--excl 115.E 48 5 43 47 5 42 235329.1795 -1.8176 0.0000--excl 116.E 49 5 44 48 5 43 239739.7907 -2.3636 0.0000--excl 117. 30 6 24 29 6 23 160240.1236 0.3236 0.5000 00 13 118. 33 6 27 32 6 26 173448.6328 0.3684 0.5000 00 119.E 38 6 32 37 6 31 195482.7323 -0.7086 0.0000--excl 120. 39 6 33 38 6 32 199891.6655 -0.4926 0.0500 00 121. 40 6 34 39 6 33 204301.2089 0.0049 0.0500 00 122. 41 6 35 40 6 34 208710.5808 0.0715 0.0500 00 123. 42 6 36 41 6 35 213120.0139 -0.0005 0.0500 00 124. 43 6 37 42 6 36 217529.6091 -0.0592 0.0500 00 125.E 47 6 41 46 6 40 235167.8670 -1.0906 0.0000--excl 126.E 48 6 42 47 6 41 239577.2809 -1.5043 0.0000--excl 127. 31 7 24 30 7 23 168981.3264 0.2858 0.0500 00 15 128. 32 7 25 31 7 24 173373.0045 0.3178 0.0500 00 129. 36 7 29 35 7 28 190964.2392 -0.2635 0.0500 00 130. 42 7 35 41 7 34 217390.8668 -0.1595 0.0500 00 131. 44 7 37 43 7 36 226204.5449 -0.0423 0.0500 00 132. 45 7 38 44 7 37 230611.6699 -0.1526 0.0500 00 133. 46 7 39 45 7 38 235018.9594 -0.3169 0.0500 00 134. 28 8 20 27 8 19 160339.1846 0.2682 0.0500 00 17 135. 30 8 22 29 8 21 169023.4998 0.2505 0.0500 00 136. 35 8 27 34 8 26 190905.2192 0.1953 0.0500 00 137. 36 8 28 35 8 27 195295.3513 0.0138 0.0500 00 138. 43 8 35 42 8 34 226082.6351 0.0246 0.0500 00 139. 44 8 36 43 8 35 230485.1303 -0.2594 0.0500 00 140. 45 8 37 44 8 36 234888.7674 -0.0417 0.0500 00 141. 46 8 38 45 8 37 239292.7737 0.0135 0.0500 00 142. 29 9 20 28 9 19 169324.4725 0.4079 0.0500 00 19 143. 34 10 25 33 10 24 190937.1004 0.3412 0.0500 00 20 144. 34 9 25 33 9 24 190937.5081 0.2536 0.0500 00 19 145. 35 10 26 34 10 25 195303.6137 0.2143 0.0500 00 20 5.0E-01 0.2988 146. 35 9 26 34 9 25 195303.6137 0.2143 0.0500 00 19 -5.0E-01 0.1297 147. 36 10 27 35 10 26 199676.3928 0.1161 0.0500 00 20 5.0E-01 0.1445 148. 36 9 27 35 9 26 199676.3928 0.1161 0.0500 00 19 -5.0E-01 0.0878 149. 37 9 28 36 9 27 204054.3004 -0.0978 0.0500 00 5.0E-01 -0.1072 150. 37 10 28 36 10 27 204054.3004 -0.0978 0.0500 00 20 -5.0E-01 -0.0885 151. 27 10 17 26 10 16 167460.5874 -0.2663 0.0500 00 21 152. 29 10 19 28 10 18 174527.6599 -0.1441 0.0500 00 153. 33 10 23 32 10 22 191154.7984 0.1857 0.0500 00 154. 34 10 24 33 10 23 195463.0370 0.2066 0.0500 00 155. 35 10 25 34 10 24 199791.3148 0.2383 0.0500 00 156. 26 11 16 25 11 15 160068.1563 -0.2105 0.0500 00 22 157. 28 11 18 27 11 17 169505.4154 -0.0891 0.0500 00 158. 29 11 19 28 11 18 173915.8824 -0.1282 0.0500 00 159. 35 11 25 34 11 24 199788.9517 0.2346 0.0500 00 160. 36 11 26 35 11 25 204132.7909 0.1320 0.0500 00 161. 37 11 27 36 11 26 208486.5371 0.1264 0.0500 00 5.0E-01 0.2737 162. 37 10 27 36 10 26 208486.5371 0.1264 0.0500 00 21 -5.0E-01 -0.0209 163. 38 11 28 37 11 27 212847.6763 -0.1826 0.0500 00 22 5.0E-01 -0.1320 164. 38 10 28 37 10 27 212847.6763 -0.1826 0.0500 00 21 -5.0E-01 -0.2331 165. 34 11 23 33 11 22 200189.4956 0.0407 0.0500 00 23 166. 35 11 24 34 11 23 204432.3045 0.2031 0.0500 00 167. 36 11 25 35 11 24 208714.1086 0.0968 0.0500 00 168. 37 11 26 36 11 25 213021.5643 0.2248 0.0500 00 169. 40 12 29 39 12 28 226032.3642 -0.7008 0.0500 00 24 5.0E-01 -0.6139 170. 40 11 29 39 11 28 226032.3642 -0.7008 0.0500 00 23 -5.0E-01 -0.7877 171. 41 12 30 40 12 29 230389.2312 -0.5464 0.0500 00 24 5.0E-01 -0.5165 172. 41 11 30 40 11 29 230389.2312 -0.5464 0.0500 00 23 -5.0E-01 -0.5764 173. 26 12 15 25 12 14 162056.7514 -0.1430 0.0500 00 24 174. 27 12 16 26 12 15 167864.1115 -0.1398 0.0500 00 175. 28 12 17 27 12 16 173222.9619 -0.0981 0.0500 00 176. 34 12 23 33 12 22 200122.9865 0.2632 0.0500 00 177. 35 12 24 34 12 23 204405.8389 0.1572 0.0500 00 178. 36 12 25 35 12 24 208704.2086 0.3434 0.0500 00 179. 37 12 26 36 12 25 213017.7758 0.2308 0.0500 00 180. 25 12 13 24 12 12 160212.8038 0.0492 0.0500 00 25 181. 26 12 14 25 12 13 168980.6711 -0.0941 0.0500 00 182. 30 12 18 29 12 17 192516.7517 -0.5064 0.0500 00 183. 31 12 19 30 12 18 195423.2345 -0.5447 0.0500 00 184. 35 12 23 34 12 22 209415.1363 -0.2982 0.0500 00 185. 36 12 24 35 12 23 213533.4554 0.1146 0.0500 00 186. 39 12 27 38 12 26 226270.8049 0.1304 0.0500 00 187. 40 12 28 39 12 27 230576.2114 -0.1230 0.0500 00 188. 39 13 27 38 13 26 226264.9324 0.1964 0.0500 00 26 189. 40 13 28 39 13 27 230574.0260 -0.0920 0.0500 00 190. 31 13 19 30 13 18 191416.6829 -0.1400 0.0500 00 191. 35 13 23 34 13 22 209183.3062 -0.2657 0.0500 00 192. 36 13 24 35 13 23 213436.0063 0.1745 0.0500 00 193. 37 13 25 36 13 24 217695.9482 0.3331 0.0500 00 194. 26 14 13 25 14 12 160718.8644 -0.2370 0.0500 00 28 195. 27 14 14 26 14 13 167635.3123 -0.2533 0.0500 00 196. 28 14 15 27 14 14 174525.2278 -0.0765 0.0500 00 197. 31 14 18 30 14 17 193845.1078 -0.0216 0.0500 00 198. 32 14 19 31 14 18 199474.0075 -0.0215 0.0500 00 199. 33 14 20 32 14 19 204646.7469 -0.0662 0.0500 00 200. 38 14 25 37 14 24 226771.3227 0.2862 0.0500 00 201. 39 14 26 38 14 25 231007.3487 0.2881 0.0500 00 202. 40 14 27 39 14 26 235259.3936 0.2493 0.0500 00 203. 41 14 28 40 14 27 239530.5748 0.1058 0.0500 00 204. 27 15 13 26 15 12 166304.6948 -0.2552 0.0500 00 30 205. 28 15 14 27 15 13 173210.3564 -0.3182 0.0500 00 206. 31 15 17 30 15 16 193965.9121 -0.0342 0.0500 00 207. 34 15 20 33 15 19 212562.1242 -0.0079 0.0500 00 208. 27 18 10 26 18 9 163515.1978 -0.2029 0.0500 00 36 209. 32 18 15 31 18 14 196782.6797 -0.5290 0.0500 00 210. 33 18 16 32 18 15 203680.7307 -0.4101 0.0500 00 211. 37 18 20 36 18 19 231903.2766 0.2931 0.0500 00 212. 38 18 21 37 18 20 238813.4101 0.3981 0.0500 00 213. 27 20 7 26 20 6 162418.2431 -0.0268 0.0500 00 41 214. 28 20 8 27 20 7 168785.8550 -0.0660 0.0500 00 215. 32 20 13 31 20 12 194728.3834 -0.1041 0.0500 00 40 216. 32 20 12 31 20 11 194728.3834 -0.2594 0.0500 00 41 217. 33 20 14 32 20 13 201353.4182 0.0147 0.0500 00 40 218. 33 20 13 32 20 12 201353.4182 -0.5482 0.0500 00 41 219. 37 21 17 36 21 16 227232.1852 0.0028 0.0500 00 42 220. 38 21 18 37 21 17 234097.8372 -0.2919 0.0500 00 221. 39 21 19 38 21 18 241052.4708 0.0936 0.0500 00 222. 27 21 6 26 21 5 161995.0942 0.1558 0.0500 00 43 223. 28 21 7 27 21 6 168309.1867 0.1273 0.0500 00 224. 29 21 8 28 21 7 174661.0546 0.1245 0.0500 00 225. 33 21 12 32 21 11 200502.0275 -0.0495 0.0500 00 226. 35 21 15 34 21 14 213734.8455 -0.2521 0.0500 00 42 5.0E-01 -0.0004 227. 35 21 14 34 21 13 213734.8455 -0.2521 0.0500 00 43 -5.0E-01 -0.5037 228.E 37 21 16 36 21 15 227236.2272 -1.2299 0.0000--excl 229. 27 22 5 26 22 4 161632.1490 0.3883 0.0500 00 45 230. 28 22 6 27 22 5 167901.3450 0.2618 0.0500 00 231. 29 22 7 28 22 6 174203.9926 0.3448 0.0500 00 232. 32 22 10 31 22 9 193332.2081 0.3101 0.0500 00 233. 4 0 4 3 0 3 19958.4600 0.2721 0.1000 10 1 234. 5 0 5 4 0 4 24279.0500 0.0757 0.1000 10 235. 6 0 6 5 0 5 28655.3000 0.1650 0.1000 10 236. 7 0 7 6 0 6 33058.8700 0.0674 0.1000 10 237. 8 0 8 7 0 7 37472.5800 0.0582 0.1000 10 238. 36 0 36 35 0 35 161171.0623 -0.1131 0.0500 10 239. 37 0 37 36 0 36 165587.4708 -0.0623 0.0500 10 240. 38 0 38 37 0 37 170003.6401 -0.1003 0.0500 10 241. 39 0 39 38 0 38 174419.6672 -0.1261 0.0500 10 242. 43 0 43 42 0 42 192082.2595 -0.1203 0.0500 10 243. 44 0 44 43 0 43 196497.4391 -0.1608 0.0500 10 244. 45 0 45 44 0 44 200912.5168 -0.1244 0.0500 10 245. 46 0 46 45 0 45 205327.3850 -0.1148 0.0500 10 246. 47 0 47 46 0 46 209742.0607 -0.1108 0.0500 10 247. 48 0 48 47 0 47 214156.5435 -0.1088 0.0500 10 248. 49 0 49 48 0 48 218570.8280 -0.1103 0.0500 10 249. 51 0 51 50 0 50 227398.7632 -0.1461 0.0500 10 250. 52 0 52 51 0 51 231812.4741 -0.1121 0.0500 10 251. 53 0 53 52 0 52 236225.9340 -0.1181 0.0500 10 252. 54 0 54 53 0 53 240639.2768 -0.0260 0.0500 10 253. 64 0 64 63 0 63 284759.0711 -0.0163 0.0500 10 254. 65 0 65 64 0 64 289169.6593 -0.0452 0.0500 10 255. 70 0 70 69 0 69 311218.6870 -0.0666 0.0500 10 256. 4 1 4 3 1 3 19649.5700 0.0430 0.1000 10 2 257. 5 1 5 4 1 4 24164.0000 0.0308 0.1000 10 258. 6 1 6 5 1 5 28617.9000 0.0993 0.1000 10 259. 7 1 7 6 1 6 33047.6000 -0.0090 0.1000 10 260. 8 1 8 7 1 7 37469.3800 0.0459 0.1000 10 261. 35 1 34 34 1 33 160982.5066 0.0116 0.0500 10 3 262. 36 1 35 35 1 34 165398.7332 0.0235 0.0500 10 263. 37 1 36 36 1 35 169814.7907 0.0160 0.0500 10 264. 38 1 37 37 1 36 174230.7425 0.0570 0.0500 10 265. 42 1 41 41 1 40 191892.7149 0.0193 0.0500 10 266. 43 1 42 42 1 41 196307.7931 0.0257 0.0500 10 267. 45 1 44 44 1 43 205137.4277 0.0642 0.0500 10 268. 47 1 46 46 1 45 213966.2688 0.0681 0.0500 10 269. 48 1 47 47 1 46 218380.4303 0.1064 0.0500 10 270. 50 1 49 49 1 48 227208.0880 0.1297 0.0500 10 271. 51 1 50 50 1 49 231621.6115 0.1505 0.0500 10 272. 52 1 51 51 1 50 236034.8894 0.1411 0.0500 10 273. 53 1 52 52 1 51 240447.9732 0.1572 0.0500 10 274. 63 1 62 62 1 61 284565.8255 0.3339 0.0500 10 275. 69 1 68 68 1 67 311023.8672 0.2577 0.0500 10 276. 6 2 5 5 2 4 32567.0300 0.0637 0.1000 10 4 277. 7 2 6 6 2 5 37180.8900 0.0566 0.1000 10 278. 34 2 32 33 2 31 160796.9362 0.0397 0.0500 10 5 279. 36 2 34 35 2 33 169628.6409 0.0274 0.0500 10 280. 37 2 35 36 2 34 174044.2809 0.0135 0.0500 10 281. 41 2 39 40 2 38 191705.4457 0.0809 0.0500 10 282. 42 2 40 41 2 39 196120.2860 0.0567 0.0500 10 283. 43 2 41 42 2 40 200534.9887 0.0701 0.0500 10 284. 44 2 42 43 2 41 204949.5168 0.0892 0.0500 10 285. 45 2 43 44 2 42 209363.8597 0.1089 0.0500 10 286. 46 2 44 45 2 43 213777.9844 0.1010 0.0500 10 287. 47 2 45 46 2 44 218191.9268 0.1064 0.0500 10 288. 49 2 47 48 2 46 227019.2170 0.1289 0.0500 10 289. 50 2 48 49 2 47 231432.5069 0.0975 0.0500 10 290. 51 2 49 50 2 48 235845.7342 0.2181 0.0500 10 291. 52 2 50 51 2 49 240258.5482 0.1447 0.0500 10 292. 62 2 60 61 2 59 284373.8992 -0.3351 0.0500 10 293. 63 2 61 62 2 60 288783.9454 -0.4711 0.0500 10 294.E 68 2 66 67 2 65 310828.6637 -2.4985 0.0000--excl 295.E 6 3 4 5 3 3 35250.7300 -11.7005 0.0000--excl 6 296. 33 3 30 32 3 29 160617.4731 0.0888 0.0500 10 7 297. 35 3 32 34 3 31 169447.9940 0.2241 0.0500 10 298. 36 3 33 35 3 32 173862.8939 0.0481 0.0500 10 299. 40 3 37 39 3 36 191522.1121 0.0601 0.0500 10 300. 41 3 38 40 3 37 195936.5659 0.0418 0.0500 10 301. 42 3 39 41 3 38 200350.9316 0.0861 0.0500 10 302. 43 3 40 42 3 39 204765.0642 0.0563 0.0500 10 303. 44 3 41 43 3 40 209179.1032 0.0994 0.0500 10 304. 45 3 42 44 3 41 213592.8859 0.0599 0.0500 10 305. 46 3 43 45 3 42 218006.5476 0.0802 0.0500 10 306. 49 3 46 48 3 45 231246.2756 0.0321 0.0500 10 307. 50 3 47 49 3 46 235659.1619 0.0624 0.0500 10 308. 51 3 48 50 3 47 240071.7152 -0.0292 0.0500 10 309.E 61 3 58 60 3 57 284184.5705 -0.8822 0.0000--excl 310.E 62 3 59 61 3 58 288594.2902 -1.1520 0.0000--excl 311. 32 4 28 31 4 27 160449.2122 0.0187 0.0500 10 9 312. 34 4 30 33 4 29 169276.5395 0.0278 0.0500 10 313. 35 4 31 34 4 30 173690.4588 0.1639 0.0500 10 314. 40 4 36 39 4 35 195759.1337 -0.0093 0.0500 10 315. 42 4 38 41 4 37 204586.0170 -0.2060 0.0500 10 316. 44 4 40 43 4 39 213412.9306 0.0916 0.0500 10 317. 45 4 41 44 4 40 217825.9861 0.0448 0.0500 10 318. 48 4 44 47 4 43 231064.3175 0.0204 0.0500 10 319. 49 4 45 48 4 44 235476.7415 0.0073 0.0500 10 320. 50 4 46 49 4 45 239888.9189 -0.0643 0.0500 10 321.E 60 4 56 59 4 55 283998.5039 -1.1028 0.0000--excl 322. 31 5 26 30 5 25 160301.6458 0.0131 0.0500 10 11 323. 33 5 28 32 5 27 169122.4440 0.2716 0.0500 10 324. 34 5 29 33 5 28 173532.9947 -0.1795 0.0500 10 325. 38 5 33 37 5 32 191179.9657 -0.0162 0.0500 10 326. 39 5 34 38 5 33 195592.0244 -0.0496 0.0500 10 327. 40 5 35 39 5 34 200004.2080 -0.0215 0.0500 10 328. 41 5 36 40 5 35 204416.2478 -0.1656 0.0500 10 329. 44 5 39 43 5 38 217652.7826 -0.0651 0.0500 10 330. 46 5 41 45 5 40 226476.8057 -0.0024 0.0500 10 331. 47 5 42 46 5 41 230888.6625 0.0295 0.0500 10 332. 48 5 43 47 5 42 235300.3231 -0.0103 0.0500 10 333. 49 5 44 48 5 43 239711.8752 -0.0202 0.0500 10 334.E 59 5 54 58 5 53 283816.4870 -1.0451 0.0000--excl 335.E 65 5 60 64 5 59 310265.8065 -4.1792 0.0000--excl 336. 30 6 24 29 6 23 160191.9784 0.0013 0.0500 10 13 337. 32 6 26 31 6 25 168997.7112 -0.0539 0.0500 10 338. 33 6 27 32 6 26 173402.9061 0.0060 0.0500 10 339. 37 6 31 36 6 30 191032.7410 -0.0144 0.0500 10 340. 38 6 32 37 6 31 195441.6884 -0.0708 0.0500 10 341. 39 6 33 38 6 32 199851.2184 0.0638 0.0500 10 342. 40 6 34 39 6 33 204260.8537 -0.0067 0.0500 10 343. 41 6 35 40 6 34 208670.6730 -0.1351 0.0500 10 344. 42 6 36 41 6 35 213080.3843 -0.5545 0.0500 10 345. 46 6 40 45 6 39 230722.3780 0.0030 0.0500 10 346. 47 6 41 46 6 40 235132.8257 0.0440 0.0500 10 347. 48 6 42 47 6 41 239543.1962 0.0464 0.0500 10 348.E 58 6 52 57 6 51 283638.7642 -1.7624 0.0000--excl 349.E 64 6 58 63 6 57 310085.4748 -4.4579 0.0000--excl 350. 29 7 22 28 7 21 160154.7243 0.0835 0.0500 10 15 5.0E-01 -0.1514 351. 29 8 22 28 8 21 160154.7243 0.0835 0.0500 10 16 -5.0E-01 0.3185 352. 31 7 24 30 7 23 168927.6547 -0.0220 0.0500 10 15 5.0E-01 -0.0473 353. 31 8 24 30 8 23 168927.6547 -0.0220 0.0500 10 16 -5.0E-01 0.0033 354. 32 7 25 31 7 24 173320.2823 -0.0375 0.0500 10 15 5.0E-01 -0.0456 355. 32 8 25 31 8 24 173320.2823 -0.0375 0.0500 10 16 -5.0E-01 -0.0294 356.E 36 7 29 35 7 28 190916.5040 0.6730 0.0000--excl 15 357. 38 7 31 37 7 30 199722.8074 -0.2023 0.0500 10 358. 39 7 32 38 7 31 204128.0492 -0.0156 0.0500 10 359. 40 7 33 39 7 32 208533.8283 -0.0459 0.0500 10 360. 41 7 34 40 7 33 212940.1910 -0.1144 0.0500 10 361. 42 7 35 41 7 34 217346.9346 -0.3122 0.0500 10 362. 47 7 40 46 7 39 239386.6890 -0.0431 0.0500 10 363.E 57 7 50 56 7 49 283468.3392 -2.1458 0.0000--excl 364. 28 8 20 27 8 19 160276.5600 0.0418 0.0500 10 17 365. 30 8 22 29 8 21 168963.0050 -0.0716 0.0500 10 366. 31 8 23 30 8 22 173326.9128 -0.0602 0.0500 10 367. 35 8 27 34 8 26 190850.3627 -0.0846 0.0500 10 368. 36 8 28 35 8 27 195241.7737 -0.0410 0.0500 10 369. 39 8 31 38 8 30 208430.2650 -0.0283 0.0500 10 370. 40 8 32 39 8 31 212829.9424 -0.0172 0.0500 10 371. 41 8 33 40 8 32 217230.8236 -0.0855 0.0500 10 372. 28 9 20 27 9 19 160257.8927 0.0210 0.0500 10 18 373. 30 9 22 29 9 21 168960.6653 0.0267 0.0500 10 374. 31 9 23 30 9 22 173325.9724 -0.1523 0.0500 10 375.E 29 9 20 28 9 19 169260.3423 2.1666 0.0000--excl 19 376. 35 9 26 34 9 25 195244.4031 -0.0374 0.0500 10 5.0E-01 -0.1250 377. 35 10 26 34 10 25 195244.4031 -0.0374 0.0500 10 20 -5.0E-01 0.0502 378. 36 9 27 35 9 26 199618.5042 -0.0370 0.0500 10 19 5.0E-01 -0.0665 379. 36 10 27 35 10 26 199618.5042 -0.0370 0.0500 10 20 -5.0E-01 -0.0075 380. 37 9 28 36 9 27 203997.7905 -0.0819 0.0500 10 19 381.E 38 9 29 37 9 28 208380.3086 -1.1410 0.0000--excl 382. 39 9 30 38 9 29 212768.2368 -0.3039 0.0500 10 383. 42 9 33 41 9 32 225945.4432 -0.0023 0.0500 10 384. 43 9 34 42 9 33 230341.4119 -0.2156 0.0500 10 385.E 44 9 35 43 9 34 234738.4884 -0.7668 0.0000--excl 386. 33 10 23 32 10 22 191089.8850 0.5274 0.0500 10 21 387. 34 10 24 33 10 23 195399.0671 0.2405 0.0500 10 388. 35 10 25 34 10 24 199728.1629 -0.2372 0.0500 10 389. 37 10 27 36 10 26 208426.4618 -0.1188 0.0500 10 390. 38 10 28 37 10 27 212789.1665 -0.1005 0.0500 10 391. 39 10 29 38 10 28 217158.5387 -0.0379 0.0500 10 392. 41 10 31 40 10 30 225912.3444 -0.0767 0.0500 10 393. 42 10 32 41 10 31 230295.3252 0.0665 0.0500 10 394. 43 10 33 42 10 32 234681.3380 0.1483 0.0500 10 395. 44 10 34 43 10 33 239069.4562 -0.2696 0.0500 10 396. 54 10 44 53 10 43 283035.3193 -0.0070 0.0500 10 397.E 55 10 45 54 10 44 287435.1941 -0.9425 0.0000--excl 398. 33 11 23 32 11 22 191071.6385 -0.0567 0.0500 10 22 399. 34 11 24 33 11 23 195392.4225 0.2364 0.0500 10 400. 36 11 26 35 11 25 204071.2874 -0.0169 0.0500 10 401. 37 11 27 36 11 26 208426.4618 0.1867 0.0500 10 402. 38 11 28 37 11 27 212789.1665 0.0047 0.0500 10 403. 32 11 21 31 11 20 191883.4433 0.1832 0.0500 10 23 404.E 34 11 23 33 11 22 200122.0577 -1.1071 0.0000--excl 405.E 35 11 24 34 11 23 204365.3260 -1.4277 0.0000--excl 406. 42 11 31 41 11 30 234697.3130 -0.2081 0.0500 10 407. 43 11 32 42 11 31 239067.8892 0.1603 0.0500 10 408.E 53 11 42 52 11 41 282934.8603 0.5007 0.0000--excl 409.E 54 11 43 53 11 42 287330.3061 0.4699 0.0000--excl 410.E 59 11 48 58 11 47 309317.2051 0.0119 0.0000--excl 411. 26 12 15 25 12 14 161986.4126 -0.3722 0.0500 10 24 412. 27 12 16 26 12 15 167776.6871 -0.2725 0.0500 10 413. 28 12 17 27 12 16 173133.4849 -0.0715 0.0500 10 414. 32 12 21 31 12 20 191496.5651 0.1286 0.0500 10 415. 34 12 23 33 12 22 200054.8555 -0.0107 0.0500 10 416. 33 12 21 32 12 20 201661.2839 0.1033 0.0500 10 25 417. 34 12 22 33 12 21 205380.3074 -0.0981 0.0500 10 418. 35 12 23 34 12 22 209350.5698 -0.0872 0.0500 10 419. 36 12 24 35 12 23 213468.0172 -0.3983 0.0500 10 420.E 37 12 25 36 12 24 217671.6908 0.7661 0.0000--excl 421. 39 12 27 38 12 26 226209.0268 0.0478 0.0500 10 422. 40 12 28 39 12 27 230516.2749 0.1647 0.0500 10 423. 31 13 19 30 13 18 191328.1753 0.0837 0.0500 10 26 424. 32 13 20 31 13 19 196040.0886 0.1947 0.0500 10 425. 33 13 21 32 13 20 200510.8695 0.1788 0.0500 10 426. 34 13 22 33 13 21 204843.3222 0.0963 0.0500 10 427. 35 13 23 34 13 22 209113.9007 0.1124 0.0500 10 428. 39 13 27 38 13 26 226203.0068 0.1624 0.0500 10 429. 40 13 28 39 13 27 230513.9823 0.1682 0.0500 10 430. 41 13 29 40 13 28 234838.8374 0.2853 0.0500 10 431. 29 13 16 28 13 15 189813.0671 -0.4239 0.0500 10 27 432. 30 13 17 29 13 16 197032.9474 -0.5536 0.0500 10 433. 31 13 18 30 13 17 202583.8077 -0.0711 0.0500 10 434. 33 13 20 32 13 19 209475.7852 0.2169 0.0500 10 435. 31 14 18 30 14 17 193756.1134 0.1715 0.0500 10 28 436. 32 14 19 31 14 18 199379.6959 0.2826 0.0500 10 437. 33 14 20 32 14 19 204556.3470 0.4115 0.0500 10 438. 35 14 22 34 14 21 213863.7246 0.2499 0.0500 10 439. 36 14 23 35 14 22 218208.3910 0.1694 0.0500 10 440. 39 14 26 38 14 25 230943.5402 0.0104 0.0500 10 441. 40 14 27 39 14 26 235197.7553 0.2527 0.0500 10 442. 41 14 28 40 14 27 239470.6768 0.1201 0.0500 10 443. 31 14 17 30 14 16 202581.3991 0.4320 0.0500 10 29 444. 36 14 22 35 14 21 226284.2760 -0.0150 0.0500 10 445. 37 14 23 36 14 22 229197.7997 -0.4926 0.0500 10 446. 38 14 24 37 14 23 232568.1295 -0.5144 0.0500 10 Maximum (obs-calc)/err: line 170 = 14.01578 State 00: 199 lines MICROWAVE RMS = 0.261225 RMS ERROR = 4.975289 State 10: 188 lines MICROWAVE RMS = 0.168390 RMS ERROR = 3.305301 Lines fitted = 387 MICROWAVE RMS = 0.237156 MHz = [(sum(o-c)^2)/n]^(1/2) RMS ERROR = 4.246837 = [(sum((o-c)/err)^2)/n]^(1/2) (Obs-Calc)/Err for worst fitting lines: 170: -14.0 98: -12.7 84: -11.3 69: -11.1 344: -11.1 432: -11.1 218: -11.0 172: -10.9 183: -10.9 209: -10.6 386: 10.5 446: -10.3 182: -10.1 23: -10.0 445: -9.9 120: -9.9 24: -9.6 293: -9.4 25: -9.4 26: -9.1 443: 8.6 431: -8.5 437: 8.2 210: -8.2 142: 8.2 419: -8.0 212: 8.0 112: -7.8 53: 7.8 229: 7.8 54: 7.7 52: 7.6 103: 7.5 411: -7.4 83: -7.4 27: -7.2 89: 7.2 231: 6.9 97: -6.9 76: 6.9 178: 6.9 143: 6.8 51: 6.8 104: 6.7 292: -6.7 29: -6.7 274: 6.7 193: 6.7 22: 6.6 77: 6.5 19 SINGULAR VALUES USED OUT OF 19, STANDARD DEVIATION = 0.43550900D+01 387 NORMAL EQUATIONS STATE OLD PARAMETER STANDARD ERROR 1 RHO1 31.513418984E-03 149.7687E-06 RHO1 0.03151(14) RHO2 0.000000000E+00 2 BETA1 34.738384154E+00 83.8967E-03 BETA1 /deg 34.738(83) BETA2 0.000000000E+00 ALPHA1 0.000000000E+00 ALPHA2 0.000000000E+00 1 3 A 5.532204454E+03 23.7008E-03 A /MHz 5532.204(23) 1 4 B 3.558722923E+03 4.5806E-03 B /MHz 3558.7229(45) 1 5 C 2.209469970E+03 858.9884E-06 C /MHz 2209.46997(85) 1 6 DELTA J 692.247772326E-03 1.4682E-03 DELTA J /kHz 0.6922(14) 1 7 DELTA JK -935.117750390E-03 20.0085E-03 DELTA JK /kHz -0.935(20) 1 8 DELTA K 1.358165169E+00 39.9275E-03 DELTA K /kHz 1.358(39) 1 9 DDELTA J 261.567656743E-03 748.3432E-06 DDELTA J /kHz 0.26156(74) 1 10 DDELTA K 445.356233513E-03 6.7634E-03 DDELTA K /kHz 0.4453(67) 1 PHI J 0.000000000E+00 1 PHI JK 0.000000000E+00 1 11 PHI KJ -218.453998956E-03 19.8988E-03 PHI KJ /Hz -0.218(19) 1 PHI K 0.000000000E+00 1 PPHI J 0.000000000E+00 1 PPHI JK 0.000000000E+00 1 PPHI K 0.000000000E+00 1 12 1 0 1 0 0 0 -1.265703216E+03 3.9283E+00 eps_10 /MHz -1265.7(39) 1 13 2 0 1 0 0 0 -155.199236906E+00 3.8072E+00 eps_20 /MHz -155.1(38) 1 14 3 0 1 0 0 0 -5.768473144E+00 692.7720E-03 eps_30 /MHz -5.76(69) 1 1 0-1 0 0 1 0.000000000E+00 1 1 0-1 1 0 0 0.000000000E+00 1 1 0 1 0 0 2 0.000000000E+00 1 1 0 1 0 0 4 0.000000000E+00 1 15 1 0 1 0 2 0 -10.606498870E-03 2.1015E-03 B200_10 /kHz -10.6(21) 1 16 1 0 1 0 2 2 70.817316236E-06 5.6459E-06 B220_10 /Hz 70.8(56) 1 1 0 1 0 4 0 0.000000000E+00 1 17 1 0 1 2 0 0 41.254335641E-03 1.0023E-03 B002_10 /kHz 41.2(10) 1 1 0 1 2 0 2 0.000000000E+00 1 1 0 1 2 2 0 0.000000000E+00 1 1 0 1 2 2 2 0.000000000E+00 1 18 1 0 1 4 0 0 -2.129512478E-06 58.9239E-09 B004_10 /Hz -2.129(58) 1 19 1 0 1 4 0 2 21.373975156E-09 886.5978E-12 B024_10 /mHz 21.37(88) 1 1 0 1 4 2 0 0.000000000E+00 1 1 0 1 6 0 0 0.000000000E+00 1 2 0 1 0 0 2 0.000000000E+00 1 2 0 1 0 2 0 0.000000000E+00 CORRELATION MATRIX PAR 1 2 3 4 5 6 7 8 9 10 11 12 1 100000 2 -44356 100000 3 -11860 51831 100000 4 28704 -42984 36044 100000 5 7383 4773 -19867 -20010 100000 6 20357 -65500 -5379 84787 -16510 100000 7 -24659 76283 79013 5434 14217 -32306 100000 8 17591 6117 72901 39634 -14422 3330 31892 100000 9 19529 -64169 -2407 85869 -23246 99669 -31210 5235 100000 10 -21827 55839 70350 31976 -4489 3304 87715 18308 4531 100000 11 -6152 31640 84744 51955 5340 18818 73202 68877 20049 66276 100000 12 89013 -66619 -24889 35083 1109 37111 -46688 13677 36240 -39055 -15517 100000 13 88593 -24617 6708 32020 -941 22053 1180 5614 21900 11001 5536 72462 14 24380 8284 685 119 43045 -23703 31962 9349 -25502 26129 9849 10835 15 37107 -86755 -30042 53102 -16714 74077 -52856 -11642 73658 -23474 -17074 60496 16 9873 55419 24582 -30248 13269 -42373 43024 -5068 -42532 28544 12727 -1646 17 47318 -87772 -33129 49248 -8612 70231 -53846 -12343 69233 -27002 -19245 68753 18 29308 17067 269 -22688 22502 -28474 6961 6170 -30184 -6881 -2293 20045 19 -38173 -26855 -14996 15773 -8080 29930 -15217 -18678 30059 430 -8068 -31009 PAR 13 14 15 16 17 18 19 13 100000 14 12287 100000 15 38610 -17795 100000 16 24982 -1278 -48327 100000 17 46672 -14816 96203 -30232 100000 18 22100 9147 -32907 70647 -10655 100000 19 -33923 -7938 31575 -64096 20160 -76131 100000 DERIVED PARAMETERS VALUE STD ERROR INTERNAL MOMENTS OF INERTIA (u*A**2) 3.4784740 0.0156429 0.0000000 0.0000000 REDUCED INTERNAL MOMENTS OF INERTIA (u*A**2) 3.3714167 0.0146566 0.0000000 0.0000000 0.0000000 0.0000000 ANGLES (A,1) 47.1486253 0.0894099 (B,1) 42.8513747 0.0894099 (C,1) 90.0000000 0.0000000 (A,2) 90.0000000 0.0000000 (B,2) 90.0000000 0.0000000 (C,2) 90.0000000 0.0000000 ALPHAQ1 0.0000000 0.0000000 ALPHAQ2 57.2957795 0.0000000 OMEGA 90.0000000 0.0000000 F-NUMBERS (F1,F2,F') (MHz) 149901.09 651.67 0.00 0.00 0.00 0.00 F-NUMBERS (F1,F2,F') (CM-1) 5.0001622 0.0217373 0.0000000 0.0000000 0.0000000 0.0000000 TORSIONAL ENERGY DIFFERENCES (MHz) 4262.7073 21.5501 --------------------------------------------------------------------------------------------- ---------------------------------------------------------------------------------------------