ASFIT version 1.XII.2010 _______________________________________________________________________________ 1,1-dichloroethylene, 37.Cl _______________________________________________________________________________ Fit of Watson's Hamiltonian --> reduction-A, representation-I.r : A = 7424.0659272615239387960 +- 0.0007404849005744046 B = 3319.4255217792742769234 +- 0.0004068744685300439 C = 2291.3022924396600501495 +- 0.0003040374160249381 DJ = 0.0008563920387462692 +- 0.0000001356184648873 DJK = -0.0011935351070127775 +- 0.0000004710641163994 DK = 0.0082414366535209106 +- 0.0000010996687554654 dJ = 0.0003096489603797179 +- 0.0000000614175078696 dK = 0.0017600373335510252 +- 0.0000010611973590487 HJ = 0.0000000002506905017 +- 0.0000000000203872639 HJK = 0.0000000013074097323 +- 0.0000000001502089533 HKJ = -0.0000000191731383611 +- 0.0000000006492275270 HK = 0.0000000438819410496 +- 0.0000000008259876986 hJ = 0.0000000001319657222 +- 0.0000000000097982716 hJK = -0.0000000002039021214 +- 0.0000000001836091733 hK = 0.0000000047965706094 +- 0.0000000010433067066 Deviation of fit = 0.080411 Weighted deviation of fit = 0.879478 ------------------------------------------------------------------------------------------------------ TRANSITION Observed Obs-Calc Error Note Blend components ------------------------------------------------------------------------------------------------------ 1. 6 1 5 5 2 4 27833.7000 -0.0624 0.0500 2. 7 0 7 6 1 6 34098.0600 -0.1011 0.0500 3. 7 1 6 6 2 5 34685.0900 -0.0296 0.0500 4. 8 0 8 7 1 7 38828.2900 -0.1131 0.0500 5. 9 3 6 8 4 5 27830.1800 0.0241 0.0500 6. 10 3 7 9 4 6 37207.7800 0.0222 0.0500 7. 11 1 10 10 2 9 56932.8000 -0.0309 0.0500 8. 11 2 9 10 3 8 57402.3600 -0.1094 0.0500 9. 12 0 12 11 1 11 57285.3600 0.0252 0.0500 10. 18 8 10 17 9 9 28587.1000 -0.0230 0.0500 11. 18 8 11 17 9 8 28400.9500 -0.0191 0.0500 12. 20 9 11 19 10 10 31048.3400 0.0345 0.0500 13. 24 11 14 23 12 11 36053.5100 -0.0016 0.0500 14. 29 15 15 28 16 12 26840.4600 0.0164 0.0500 15. 29 15 14 28 16 13 26840.4600 -0.0015 0.0500 16. 30 15 15 29 16 14 33219.9400 -0.0081 0.0500 17. 30 15 16 29 16 13 33219.9400 0.0442 0.0500 18. 7 3 4 7 2 5 17540.6900 0.0222 0.0500 19. 13 3 10 13 2 11 35582.7200 0.0392 0.0500 20. 14 4 10 14 3 11 28600.3400 0.0337 0.0500 21. 13 5 8 13 4 9 30254.8000 -0.0063 0.0500 22. 14 5 9 14 4 10 28566.5300 -0.0026 0.0500 23. 16 5 11 16 4 12 29382.4800 -0.0062 0.0500 24. 17 5 12 17 4 13 32386.2300 0.0140 0.0500 25. 17 6 11 17 5 12 34530.1600 0.0447 0.0500 26. 18 6 12 18 5 13 33319.2400 0.0020 0.0500 27. 19 6 13 19 5 14 33782.3300 0.0090 0.0500 28. 19 6 14 19 5 15 56351.8100 0.0240 0.0500 29. 20 6 14 20 5 15 36151.6700 0.0240 0.0500 30. 13 7 6 13 6 7 57634.6100 0.0130 0.0500 31. 13 7 7 13 6 8 57994.2000 -0.1151 0.0500 32. 18 7 12 18 6 13 56686.4200 0.0486 0.0500 33. 21 7 14 21 6 15 38758.7100 0.0985 0.0500 34. 29 8 21 29 7 22 58725.2900 -0.0130 0.0500 35. 29 10 19 29 9 20 61393.6400 -0.0349 0.0500 36. 19 17 3 18 16 2 259015.9400 0.1435 0.1000 37. 20 16 4 19 15 5 255512.3950 0.0168 0.1000 38. 21 20 2 20 19 1 297802.7730 -0.0092 0.1000 39. 22 15 8 21 14 7 257618.0010 0.1351 0.1000 40. 24 14 10 23 13 11 259586.6900 -0.0096 0.1000 41. 24 14 11 23 13 10 259586.6900 0.0027 0.1000 42. 24 18 7 23 17 6 296465.1650 -0.0772 0.1000 43. 26 22 5 25 21 4 344405.5750 -0.0639 0.1000 44. 27 13 14 26 12 15 266685.9100 -0.0326 0.1000 45. 27 13 15 26 12 14 266679.2940 -0.0129 0.1000 46. 28 21 7 27 20 8 346561.4030 0.1025 0.1000 47. 28 27 2 27 26 1 401384.6780 -0.0432 0.1000 48. 29 15 15 28 14 14 296652.6560 -0.0159 0.1000 49. 31 14 17 30 13 18 297899.2140 -0.0628 0.1000 50. 31 19 13 30 18 12 345055.7360 -0.0791 0.1000 51. 31 25 7 30 24 6 400111.5460 0.0496 0.1000 52. 31 30 2 30 29 1 445705.8000 -0.0351 0.1000 53. 33 11 22 32 10 23 289029.8030 0.0524 0.1000 54. 33 11 23 32 10 22 258452.0230 0.0095 0.1000 55. 33 13 21 32 12 20 297515.9540 0.0235 0.1000 56. 33 13 20 32 12 21 298379.5110 -0.0157 0.1000 57. 33 18 15 32 17 16 346914.1530 0.0391 0.1000 58. 34 23 12 33 22 11 398731.1650 -0.1960 0.1000 59. 34 28 7 33 27 6 444460.9880 -0.0878 0.1000 60. 36 16 20 35 15 21 344153.0530 0.0335 0.1000 61. 36 16 21 35 15 20 344146.3140 -0.0242 0.1000 62. 36 22 14 35 21 15 400757.2310 0.0604 0.1000 63. 36 27 10 35 26 9 446633.0040 -0.0627 0.1000 64. 37 21 17 36 20 16 397081.5680 0.0600 0.1000 65. 37 22 16 36 21 15 406349.5440 -0.0331 0.1000 66. 38 15 23 37 14 24 344413.6420 0.0220 0.1000 67. 38 15 24 37 14 23 344057.6440 -0.0139 0.1000 68. 40 14 26 39 13 27 346104.7760 -0.1555 0.1000 69. 43 12 32 42 11 31 263709.2740 0.0217 0.1000 70. 43 18 26 42 17 25 400841.7340 0.0825 0.1000 71. 43 18 25 42 17 26 400855.1810 0.0260 0.1000 72. 44 12 33 43 11 32 264213.8650 -0.0397 0.1000 73. 45 10 35 44 11 34 255537.0610 0.0340 0.1000 74. 45 11 34 44 12 33 258072.1930 0.0262 0.1000 75. 45 17 28 44 16 29 400532.8590 0.0289 0.1000 76. 46 11 35 45 12 34 263852.8640 0.1321 0.1000 77. 46 21 26 45 20 25 446368.8760 -0.0501 0.1000 78. 49 8 42 48 7 41 259117.3200 0.0460 0.1000 79. 50 7 44 49 6 43 258972.4700 -0.0001 0.1000 80. 50 12 38 49 13 37 287367.6090 0.0406 0.1000 81. 50 19 32 49 18 31 446411.3500 0.0980 0.1000 82. 50 19 31 49 18 32 446638.2570 0.0723 0.1000 83. 51 6 46 50 5 45 258884.2800 -0.1012 0.1000 84. 52 5 48 51 4 47 258830.8700 -0.0261 0.1000 85. 52 12 40 51 13 39 297227.2610 0.0792 0.1000 86. 53 12 42 52 11 41 296904.3250 -0.0023 0.1000 87. 54 3 52 53 2 51 258777.9800 0.0026 0.1000 88. 54 11 44 53 10 43 296294.3200 0.1308 0.1000 89. 54 10 44 53 11 43 296290.3080 -0.0945 0.1000 90. 55 2 54 54 1 53 258763.8550 -0.0376 0.1000 91. 55 10 46 54 9 45 295942.8110 -0.0118 0.1000 92. 55 9 46 54 10 45 295942.8110 0.1238 0.1000 93. 56 1 56 55 0 55 258752.0400 -0.0890 0.1000 94. 56 8 48 55 9 47 295721.7470 0.0872 0.1000 95. 57 7 50 56 8 49 295579.8930 0.0227 0.1000 96. 58 6 52 57 7 51 295488.8380 0.1078 0.1000 97. 59 6 54 58 5 53 295430.4690 0.0847 0.1000 98. 60 14 46 59 15 45 343556.7680 0.1340 0.1000 99. 61 4 58 60 3 57 295369.1970 0.0005 0.1000 100. 62 17 45 61 18 44 346223.7990 -0.0826 0.1000 101. 63 1 62 62 2 61 295340.5990 -0.0808 0.1000 102. 63 13 51 62 12 50 346769.3480 -0.0445 0.1000 103. 63 12 51 62 13 50 346768.0360 0.0083 0.1000 104. 64 0 64 63 1 63 295329.3920 -0.0704 0.1000 105. 64 12 53 63 11 52 346383.1570 0.1521 0.1000 106. 65 11 55 64 10 54 346124.8420 0.1631 0.1000 107. 66 10 57 65 9 56 345949.5460 -0.0272 0.1000 108. 67 9 59 66 8 58 345830.4400 -0.0580 0.1000 109. 68 8 61 67 7 60 345749.7330 -0.0519 0.1000 110. 69 7 63 68 6 62 345695.5550 0.0996 0.1000 111. 70 6 65 69 5 64 345658.9690 -0.1574 0.1000 112. 71 5 67 70 4 66 345634.7590 -0.0249 0.1000 113. 72 4 69 71 3 68 345618.0850 0.0586 0.1000 114. 73 3 71 72 2 70 345605.4360 -0.1432 0.1000 115. 74 2 73 73 1 72 345594.9600 -0.0124 0.1000 116. 74 14 61 73 13 60 401284.2290 -0.1247 0.1000 117. 75 1 75 74 0 74 345584.2830 -0.0381 0.1000 118. 75 13 63 74 12 62 401009.6370 -0.0283 0.1000 119. 76 12 65 75 11 64 400814.8280 -0.0034 0.1000 120. 77 11 67 76 10 66 400676.2950 -0.0361 0.1000 121. 78 10 69 77 9 68 400578.0680 -0.1082 0.1000 122. 79 9 71 78 8 70 400509.0480 -0.0613 0.1000 123. 80 8 73 79 7 72 400460.9760 -0.0073 0.1000 124. 81 7 75 80 6 74 400427.7880 0.0178 0.1000 125. 82 6 77 81 5 76 400405.0320 0.1043 0.1000 126. 83 5 79 82 4 78 400389.0850 0.1043 0.1000 127. 84 4 81 83 3 80 400377.3430 0.1080 0.1000 128. 85 3 83 84 2 82 400367.6010 0.0228 0.1000 129. 86 2 85 85 1 84 400358.2410 -0.0959 0.1000 130. 86 12 75 85 11 74 446245.2350 -0.0045 0.1000 131. 87 1 87 86 0 86 400348.1000 -0.0733 0.1000 132. 87 11 77 86 10 76 446155.6960 -0.1125 0.1000 133. 88 10 79 87 9 78 446091.4420 -0.0675 0.1000 134. 89 9 81 88 8 80 446045.8560 0.0217 0.1000 135. 90 8 83 89 7 82 446013.7700 -0.0394 0.1000 136. 91 7 85 90 6 84 445991.6340 0.0581 0.1000 137. 92 6 87 91 5 86 445976.1490 0.0478 0.1000 138. 93 5 89 92 4 88 445965.0560 0.0819 0.1000 139. 94 4 91 93 3 90 445956.4490 0.1906 0.1000 140. 95 3 93 94 2 92 445948.3760 -0.0086 0.1000 141. 96 2 95 95 1 94 445940.0060 -0.0636 0.1000 142. 97 1 97 96 0 96 445930.2020 -0.0542 0.1000 143. 70 5 65 70 4 66 291210.9210 -0.0158 0.1000 144. 70 6 64 70 5 65 284403.3630 0.0506 0.1000 145. 71 6 65 71 5 66 289000.7830 -0.0612 0.1000 146. 67 7 60 67 6 61 263602.9980 0.1040 0.1000 147. 71 7 64 71 6 65 282058.0430 -0.0182 0.1000 148. 72 7 65 72 6 66 286665.7460 -0.1807 0.1000 149. 73 7 66 73 6 67 291271.4540 -0.1413 0.1000 150. 73 8 65 73 7 66 284196.5710 -0.0874 0.1000 151. 74 8 66 74 7 67 288815.0820 -0.0778 0.1000 152. 69 9 60 69 8 61 258348.7250 0.1350 0.1000 153. 88 9 79 88 8 80 346190.7810 -0.1261 0.1000 154. 76 10 66 76 9 67 283465.6600 0.1707 0.1000 155. 79 11 69 79 10 70 297404.7870 0.0986 0.1000 156. 91 11 80 91 10 81 345567.2700 0.1754 0.1000 157. 84 15 69 84 14 70 281307.6260 -0.0918 0.1000 158. 49 29 20 49 28 21 257662.9360 0.0131 0.1000 159. 47 30 17 47 29 18 267672.6790 -0.1004 0.1000 160. 51 30 21 51 29 22 266580.3070 -0.0009 0.1000 161. 54 30 24 54 29 25 265562.0570 -0.0338 0.1000 162. 56 30 26 56 29 27 264774.2120 -0.0311 0.1000 163. 57 30 27 57 29 28 264344.3780 -0.0086 0.1000 164. 59 30 29 59 29 30 263406.8460 -0.0249 0.1000 165. 36 32 4 36 31 5 287896.6440 0.1379 0.1000 166. 38 32 6 38 31 7 287710.0490 -0.0215 0.1000 167. 42 32 10 42 31 11 287236.0330 0.0417 0.1000 168. 45 32 13 45 31 14 286776.8980 0.0258 0.1000 169. 52 32 20 52 31 21 285271.3130 0.0122 0.1000 170. 55 32 23 55 31 24 284398.6530 -0.0953 0.1000 171. 57 32 25 57 31 26 283726.5900 -0.1067 0.1000 172. 58 32 26 58 31 27 283361.2040 0.1261 0.1000 173. 63 32 31 63 31 32 281199.4600 -0.0996 0.1000 174. 35 33 2 35 32 3 297144.7650 0.0693 0.1000 175. 38 33 5 38 32 6 296901.8490 0.1445 0.1000 176. 41 33 8 41 32 9 296592.3490 0.0100 0.1000 177. 42 33 9 42 32 10 296472.5300 -0.0154 0.1000 178. 61 33 28 61 32 29 291865.0350 -0.0029 0.1000 179. 62 33 29 62 32 30 291455.5120 0.0905 0.1000 180. 64 33 31 64 32 32 290568.6680 -0.0057 0.1000 181. 65 33 32 65 32 33 290089.6390 0.0966 0.1000 182. 67 33 34 67 32 35 289054.4060 0.0240 0.1000 183. 69 33 36 69 32 37 287908.8720 0.0370 0.1000 184. 71 33 38 71 32 39 286642.5410 0.0146 0.1000 185. 72 33 39 72 32 40 285960.4970 -0.0066 0.1000 186. 73 33 40 73 32 41 285243.7420 -0.0687 0.1000 187. 74 33 41 74 32 42 284490.7160 -0.0350 0.1000 188. 75 33 42 75 32 43 283699.4610 -0.0513 0.1000 189. 76 33 43 76 32 44 282868.2330 0.0785 0.1000 190. 77 33 44 77 32 45 281994.4460 -0.1493 0.1000 191. 78 33 45 78 32 46 281076.6720 0.0781 0.1000 192. 79 33 46 79 32 47 280111.6310 -0.1015 0.1000 193. 43 36 7 43 35 8 323961.8600 -0.0486 0.1000 194. 54 36 18 54 35 19 322335.4270 -0.0124 0.1000 195. 59 36 23 59 35 24 321162.4050 0.0538 0.1000 196. 75 37 38 75 36 39 324586.9580 0.1805 0.1000 197. 76 37 39 76 36 40 324042.7030 0.0967 0.1000 198. 58 39 19 58 38 20 349466.0630 -0.1400 0.1000 199. 65 39 26 65 38 27 347817.8930 0.0879 0.1000 200. 66 39 27 66 38 28 347531.5250 -0.1913 0.1000 201. 72 39 33 72 38 34 345500.8080 0.0606 0.1000 202. 73 39 34 73 38 35 345104.4800 -0.1104 0.1000 203. 74 39 35 74 38 36 344690.4510 0.1190 0.1000 204. 87 40 47 87 39 48 347618.9050 0.0263 0.1000 205. 90 40 50 90 39 51 345481.2850 -0.0620 0.1000 ------------------------------------------------------------------------------------------------------ Sigma = 0.080411 205 Distinct lines in fit Sigma.w = 0.879478 190 Degrees of freedom A /MHz 7424.06592(74) LJK /mHz 0.0 B /MHz 3319.42552(40) LKKJ/mHz 0.0 C /MHz 2291.30229(30) LK /mHz 0.0 DJ /kHz 0.85639(13) lJ /mHz 0.0 DJK /kHz -1.19353(47) lJK /mHz 0.0 DK /kHz 8.2414(10) lKJ /mHz 0.0 dJ /kHz 0.309648(61) lK /mHz 0.0 dK /kHz 1.7600(10) PJ /microHz 0.0 HJ / Hz 0.000250(20) PJJK /microHz 0.0 HJK / Hz 0.00130(15) PJK /microHz 0.0 HKJ / Hz -0.01917(64) PKJ /microHz 0.0 HK / Hz 0.04388(82) PKKJ /microHz 0.0 hJ / Hz 0.0001319(97) PK /microHz 0.0 hJK / Hz -0.00020(18) pJ /microHz 0.0 hK / Hz 0.0047(10) 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 0.6705 1.0000 C 0.2275 0.3218 1.0000 DJ 0.4958 0.8347 0.2442 1.0000 DJK 0.1770 -0.0506 0.3040 -0.2769 1.0000 DK 0.3778 0.1414 -0.2215 0.1531 -0.6671 1.0000 dJ 0.4413 0.7401 -0.2222 0.8568 -0.3651 0.2572 1.0000 dK 0.2673 0.5367 -0.0844 0.8149 -0.2687 0.0152 0.8039 1.0000 HJ 0.3810 0.6758 0.0168 0.9362 -0.4100 0.2150 0.8921 0.8832 HJK 0.1250 0.2273 -0.0723 0.4528 -0.3091 0.1728 0.3934 0.5528 HKJ -0.0412 -0.1759 0.1764 -0.4230 0.6072 -0.4195 -0.4166 -0.4864 HK 0.1563 0.0942 -0.2119 0.2178 -0.6988 0.8138 0.2695 0.1662 hJ 0.3619 0.6387 -0.1479 0.8741 -0.4389 0.2561 0.9394 0.8643 hJK 0.2442 0.4954 -0.1486 0.7917 -0.4251 0.1783 0.8135 0.9375 hK 0.1655 0.3492 -0.1075 0.6362 -0.4579 0.2120 0.5930 0.7475 HJ HJK HKJ HK hJ hJK hK HJ 1.0000 HJK 0.5995 1.0000 HKJ -0.5937 -0.9309 1.0000 HK 0.3457 0.6205 -0.8212 1.0000 hJ 0.9768 0.5935 -0.6039 0.3752 1.0000 hJK 0.9266 0.7108 -0.6988 0.4073 0.9242 1.0000 hK 0.7995 0.8987 -0.8602 0.5244 0.7932 0.8497 1.0000 Mean value of |C.ij|, i.ne.j = 0.4724 Mean value of C.ij, i.ne.j = 0.2428 Distribution of values of |C.ij|, i.ne.j: 10 20 30 40 50 60 ....,....|....,....|....,....|....,....|....,....|....,....|....,.. 3 <0.05 *** 4 <0.10 **** 5 <0.15 ***** 9 <0.20 ********* 10 <0.25 ********** 6 <0.30 ****** 5 <0.35 ***** 6 <0.40 ****** 8 <0.45 ******** 5 <0.50 ***** 2 <0.55 ** 5 <0.60 ***** 5 <0.65 ***** 5 <0.70 ***** 3 <0.75 *** 3 <0.80 *** 7 <0.85 ******* 7 <0.90 ******* 6 <0.95 ****** 1 <1.00 * _______________________________________________________________________________ MOST INFLUENTIAL TRANSITIONS: Observed Obs-Calc hjj >0.500 157. 84 15 69 84 14 70 281307.6260 -0.0918 0.7944 100. 62 17 45 61 18 44 346223.7990 -0.0826 0.7593 mean of all values = 0.0732 WORST FITTING LINES (line number=(o-c)/error): 31= -2.3 4= -2.3 8= -2.2 2= -2.0 33= 2.0 58= -2.0 200= -1.9 _______________________________________________________________________________