____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 23.VII.2000 Zbigniew KISIEL ------------------------------------------------------------------------------ isoxazole, McGlone+Bauder, JCP 109,5383(1998) ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 1 The fit will be made to TRANSITION FREQUENCIES 94 Lines read in 86 Lines are to be used in the fit 4 Constants are to be fitted TRANSITIONS (F and MF in units of 1/2): J K K <- J K K F MF<- F MF Volts Obs Obs-Calc Calc Field Field**2 -1 +1 -1 +1 1. 1 0 1 0 0 0 4 0 2 0 .0 14412.00300 -.00178 14412.0048 .0000 .00 2. 1 0 1 0 0 0 4 0 2 0 69.5 14412.22700 .01244 14412.2146 69.5000 4830.25 3. 1 0 1 0 0 0 4 0 2 0 86.9 14412.36100 .00539 14412.3556 86.9000 7551.61 4. 1 0 1 0 0 0 4 0 2 0 104.2 14412.53900 .00709 14412.5319 104.2000 10857.64 5. 1 0 1 0 0 0 4 0 2 0 121.6 14412.74400 -.00027 14412.7443 121.6000 14786.56 6. 1 0 1 0 0 0 4 0 2 0 139.0 14412.99000 -.00100 14412.9910 139.0000 19321.00 7. 1 0 1 0 0 0 4 0 2 0 156.3 14413.26400 -.00593 14413.2699 156.3000 24429.69 8. 1 0 1 0 0 0 4 0 2 0 173.7 14413.58000 -.00395 14413.5840 173.7000 30171.69 9. 1 0 1 0 0 0 4 0 2 0 191.1 14413.93000 -.00134 14413.9313 191.1000 36519.21 10. 1 0 1 0 0 0 4 0 2 0 208.4 14414.31000 .00034 14414.3097 208.4000 43430.56 11. 1 0 1 0 0 0 4 0 2 0 225.8 14414.71400 -.00913 14414.7231 225.8000 50985.64 12. 1 0 1 0 0 0 4 0 2 0 243.2 14415.17100 .00145 14415.1695 243.2000 59146.24 13. 1 0 1 0 0 0 4 0 2 0 260.6 14415.65100 .00221 14415.6488 260.6000 67912.36 14. 1 0 1 0 0 0 4 0 2 0 277.9 14416.16100 .00329 14416.1577 277.9000 77228.41 15. 1 0 1 0 0 0 4 0 2 0 295.3 14416.70200 -.00008 14416.7021 295.3000 87202.09 16. 1 0 1 0 0 0 4 0 2 0 312.7 14417.29000 .01107 14417.2789 312.7000 97781.29 17. 1 0 1 0 0 0 4 0 2 0 330.0 14417.88300 -.00156 14417.8846 330.0000 108900.00 18. 1 0 1 0 0 0 4 0 2 0 347.4 14418.52200 -.00384 14418.5258 347.4000 120686.76 19. 1 0 1 0 0 0 4 0 2 0 364.8 14419.19300 -.00624 14419.1992 364.8000 133079.04 20. 1 0 1 0 0 0 4 0 2 0 382.1 14419.90000 -.00048 14419.9005 382.1000 146000.41 21. 1 0 1 0 0 0 4 0 2 0 399.5 14420.63400 -.00354 14420.6375 399.5000 159600.25 22. 1 0 1 0 0 0 4 0 2 0 416.9 14421.40600 -.00030 14421.4063 416.9000 173805.61 23. 1 0 1 0 0 0 2 2 2 2 .0 14412.13400 -.01520 14412.1492 .0000 .00 24. 1 0 1 0 0 0 2 2 2 2 69.5 14412.37300 .01453 14412.3585 69.5000 4830.25 25. 1 0 1 0 0 0 2 2 2 2 86.9 14412.51000 .00527 14412.5047 86.9000 7551.61 26. 1 0 1 0 0 0 2 2 2 2 104.2 14412.69500 .00966 14412.6853 104.2000 10857.64 27. 1 0 1 0 0 0 2 2 2 2 121.6 14412.90200 .00065 14412.9014 121.6000 14786.56 28. 1 0 1 0 0 0 2 2 2 2 139.0 14413.15600 .00466 14413.1513 139.0000 19321.00 29. 1 0 1 0 0 0 2 2 2 2 156.3 14413.43200 -.00130 14413.4333 156.3000 24429.69 30. 1 0 1 0 0 0 2 2 2 2 173.7 14413.75600 .00567 14413.7503 173.7000 30171.69 31. 1 0 1 0 0 0 2 2 2 2 191.1 14414.09200 -.00874 14414.1007 191.1000 36519.21 32. 1 0 1 0 0 0 2 2 2 2 208.4 14414.47600 -.00615 14414.4821 208.4000 43430.56 33. 1 0 1 0 0 0 2 2 2 2 225.8 14414.89700 -.00185 14414.8988 225.8000 50985.64 34. 1 0 1 0 0 0 2 2 2 2 243.2 14415.34600 -.00264 14415.3486 243.2000 59146.24 35. 1 0 1 0 0 0 2 2 2 2 260.6 14415.82600 -.00542 14415.8314 260.6000 67912.36 36. 1 0 1 0 0 0 2 2 2 2 277.9 14416.34600 .00196 14416.3440 277.9000 77228.41 37. 1 0 1 0 0 0 2 2 2 2 295.3 14416.88700 -.00532 14416.8923 295.3000 87202.09 38. 1 0 1 0 0 0 2 2 2 2 312.7 14417.46600 -.00728 14417.4733 312.7000 97781.29 39. 1 0 1 0 0 0 2 2 2 2 330.0 14418.07800 -.00519 14418.0832 330.0000 108900.00 40. 1 0 1 0 0 0 2 2 2 2 347.4 14418.72900 .00002 14418.7290 347.4000 120686.76 41. 1 0 1 0 0 0 2 2 2 2 364.8 14419.40600 -.00110 14419.4071 364.8000 133079.04 42. 1 0 1 0 0 0 2 2 2 2 382.1 14420.12700 .01376 14420.1132 382.1000 146000.41 43. 1 0 1 0 0 0 2 2 2 2 399.5 14420.86600 .01058 14420.8554 399.5000 159600.25 44. 1 0 1 0 0 0 2 2 2 2 416.9 14421.64700 14.11546-- 14407.5315 416.9000 173805.61 45. 1 1 1 0 0 0 0 0 2 0 .0 14623.52400 -.00122 14623.5252 .0000 .00 46. 1 1 1 0 0 0 0 0 2 0 69.5 14623.69500 .01501 14623.6800 69.5000 4830.25 47. 1 1 1 0 0 0 0 0 2 0 86.9 14623.82700 .00520 14623.8218 86.9000 7551.61 48. 1 1 1 0 0 0 0 0 2 0 104.2 14624.01700 .01134-- 14624.0057 104.2000 10857.64 49. 1 1 1 0 0 0 0 0 2 0 121.6 14624.23000 1.07005-- 14623.1600 121.6000 14786.56 50. 1 1 1 0 0 0 0 0 2 0 139.0 14624.49800 1.41285-- 14623.0852 139.0000 19321.00 51. 1 1 1 0 0 0 4 0 2 0 .0 14623.52400 .26417-- 14623.2598 .0000 .00 52. 1 1 1 0 0 0 4 0 2 0 69.5 14623.69500 .39326-- 14623.3017 69.5000 4830.25 53. 1 1 1 0 0 0 4 0 2 0 86.9 14623.82700 .55587-- 14623.2711 86.9000 7551.61 54. 1 1 1 0 0 0 4 0 2 0 104.2 14624.01700 .79429-- 14623.2227 104.2000 10857.64 55. 1 1 1 0 0 0 4 0 2 0 121.6 14624.23000 .00007 14624.2299 121.6000 14786.56 56. 1 1 1 0 0 0 4 0 2 0 139.0 14624.49800 .00616 14624.4918 139.0000 19321.00 57. 1 1 1 0 0 0 4 0 2 0 156.3 14624.79000 .00130 14624.7887 156.3000 24429.69 58. 1 1 1 0 0 0 4 0 2 0 173.7 14625.12700 .00346 14625.1235 173.7000 30171.69 59. 1 1 1 0 0 0 4 0 2 0 191.1 14625.48900 -.00553 14625.4945 191.1000 36519.21 60. 1 1 1 0 0 0 4 0 2 0 208.4 14625.89600 -.00313 14625.8991 208.4000 43430.56 61. 1 1 1 0 0 0 4 0 2 0 225.8 14626.33700 -.00499 14626.3420 225.8000 50985.64 62. 1 1 1 0 0 0 4 0 2 0 243.2 14626.80600 -.01487 14626.8209 243.2000 59146.24 63. 1 1 1 0 0 0 4 0 2 0 260.6 14627.32800 -.00782 14627.3358 260.6000 67912.36 64. 1 1 1 0 0 0 4 0 2 0 277.9 14627.88400 .00039 14627.8836 277.9000 77228.41 65. 1 1 1 0 0 0 4 0 2 0 295.3 14628.46900 -.00163 14628.4706 295.3000 87202.09 66. 1 1 1 0 0 0 4 0 2 0 312.7 14629.08300 -.01091 14629.0939 312.7000 97781.29 67. 1 1 1 0 0 0 4 0 2 0 330.0 14629.75000 .00038 14629.7496 330.0000 108900.00 68. 1 1 1 0 0 0 4 0 2 0 347.4 14630.44200 -.00345 14630.4455 347.4000 120686.76 69. 1 1 1 0 0 0 4 0 2 0 364.8 14631.18100 .00319 14631.1778 364.8000 133079.04 70. 1 1 1 0 0 0 4 0 2 0 382.1 14631.94000 -.00227 14631.9423 382.1000 146000.41 71. 1 1 1 0 0 0 4 0 2 0 399.5 14632.75600 .00821 14632.7478 399.5000 159600.25 72. 1 1 1 0 0 0 4 0 2 0 416.9 14633.60600 .01583 14633.5902 416.9000 173805.61 73. 1 1 1 0 0 0 4 2 2 2 .0 14623.26600 .00617 14623.2598 .0000 .00 74. 1 1 1 0 0 0 4 2 2 2 69.5 14623.50000 .01812 14623.4819 69.5000 4830.25 75. 1 1 1 0 0 0 4 2 2 2 86.9 14623.64400 .00861 14623.6354 86.9000 7551.61 76. 1 1 1 0 0 0 4 2 2 2 104.2 14623.84100 .01597 14623.8250 104.2000 10857.64 77. 1 1 1 0 0 0 4 2 2 2 121.6 14624.05600 .00398 14624.0520 121.6000 14786.56 78. 1 1 1 0 0 0 4 2 2 2 139.0 14624.32200 .00709 14624.3149 139.0000 19321.00 79. 1 1 1 0 0 0 4 2 2 2 156.3 14624.61400 .00230 14624.6117 156.3000 24429.69 80. 1 1 1 0 0 0 4 2 2 2 173.7 14624.95100 .00525 14624.9457 173.7000 30171.69 81. 1 1 1 0 0 0 4 2 2 2 191.1 14625.31500 -.00040 14625.3154 191.1000 36519.21 82. 1 1 1 0 0 0 4 2 2 2 208.4 14625.72100 .00275 14625.7183 208.4000 43430.56 83. 1 1 1 0 0 0 4 2 2 2 225.8 14626.15900 .00000 14626.1590 225.8000 50985.64 84. 1 1 1 0 0 0 4 2 2 2 243.2 14626.63000 -.00545 14626.6355 243.2000 59146.24 85. 1 1 1 0 0 0 4 2 2 2 260.6 14627.15000 .00232 14627.1477 260.6000 67912.36 86. 1 1 1 0 0 0 4 2 2 2 277.9 14627.69900 .00649 14627.6925 277.9000 77228.41 87. 1 1 1 0 0 0 4 2 2 2 295.3 14628.28300 .00670 14628.2763 295.3000 87202.09 88. 1 1 1 0 0 0 4 2 2 2 312.7 14628.88800 -.00810 14628.8961 312.7000 97781.29 89. 1 1 1 0 0 0 4 2 2 2 330.0 14629.55200 .00387 14629.5481 330.0000 108900.00 90. 1 1 1 0 0 0 4 2 2 2 347.4 14630.23700 -.00303 14630.2400 347.4000 120686.76 91. 1 1 1 0 0 0 4 2 2 2 364.8 14630.97200 .00378 14630.9682 364.8000 133079.04 92. 1 1 1 0 0 0 4 2 2 2 382.1 14631.72500 -.00334 14631.7283 382.1000 146000.41 93. 1 1 1 0 0 0 4 2 2 2 399.5 14632.52200 -.00726 14632.5293 399.5000 159600.25 94. 1 1 1 0 0 0 4 2 2 2 416.9 14633.36200 -.00484 14633.3668 416.9000 173805.61 Standard deviation = .006991 ITERATION NO = 5 CONSTANTS, deviations and changes: I1: X.aa = .508430077 +- .006963105 .000000000 I1: Xbb-Xcc = -.522028373 +- .013221568 .000000000 Mu.a = 2.027342530 +- .000443505 .000000000 Mu.b = 2.171182014 +- .000401355 .000000000 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 9786.2821 1:Xab /MHz 5.35 B /MHz 9575.0849 1:XJ.a/kHz 0. C /MHz 4836.9456 1:XK.a/kHz 0. DJ /kHz 0. 1:XJbc/kHz 0. DJK /kHz -0.954 1:Ma /MHz 0. DK /kHz 2.297 1:Mb-c/MHz 0. dJ /kHz 0.86 1:Tr /MHz 0. dK /kHz 1.471 HJ / Hz 0. HJK / Hz 0. HKJ / Hz 0. HK / Hz 0. hJ / Hz 0. hJK / Hz 0. Mu.a /D 2.02734(44) hK / Hz 0. Mu.b /D 2.17118(40) LKKJ /mHz 0. Mu.c /D 0. 1:Xa /MHz .5084(69) d /cm 1. 1:Xb-c/MHz -.522(13) k /cm 0. 1:X.bb /MHz -.515229225128 1:X.cc /MHz .006799147780 CORRELATION COEFFICIENTS: 1:Xa 1:Xb-c Mu.a Mu.b 1:Xa 1.0000 1:Xb-c .5261 1.0000 Mu.a .2471 .0565 1.0000 Mu.b -.1079 .1353 -.7001 1.0000 ------------------------------------------------------------------------------