____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 14.XI.2022 Zbigniew KISIEL ------------------------------------------------------------------------------ AA conformer of valeronitrile ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 2 The fit will be made to TRANSITION FREQUENCIES 77 Lines read in 77 Lines fitted ---> 7 field free and 70 at non-zero field 2 Constants 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 ! ! Rotational and centrifugal parameters are fixed at values from ! A-reduction refit of data from Ordu et al., A&A 541 (2012) A121:1-8 ! !----------------------------------------------------------------------- ! 4_14 <- 3_13 (a.R) !----------------------------------------------------------------------- 1. 4 1 4 3 1 3 8 0 6 0 0.0 10250.78160 -0.00003 10250.7816 0.0000 0.00 2. 4 1 4 3 1 3 6 0 4 0 0.0 10250.84060 0.00002 10250.8406 0.0000 0.00 3. 4 1 4 3 1 3 10 0 8 0 0.0 10250.89590 0.00003 10250.8959 0.0000 0.00 4. 4 1 4 3 1 3 6 0 4 0 1014.0 10251.09260 0.00411 10251.0885 37.5867 1412.76 5. 4 1 4 3 1 3 6 0 4 0 1525.0 10251.38160 -0.00037 10251.3820 56.5284 3195.46 6. 4 1 4 3 1 3 6 0 4 0 1715.0 10251.51390 -0.00177 10251.5157 63.5713 4041.30 7. 4 1 4 3 1 3 6 2 4 2 1014.0 10251.19740 0.00167 10251.1957 37.5867 1412.76 8. 4 1 4 3 1 3 6 2 4 2 1515.4 10251.58520 0.00365 10251.5816 56.1725 3155.35 9. 4 1 4 3 1 3 6 4 4 4 1316.9 10251.92790 -0.00307 10251.9310 48.8146 2382.86 10. 4 1 4 3 1 3 6 4 4 4 1525.0 10252.23410 0.00285 10252.2312 56.5284 3195.46 11. 4 1 4 3 1 3 6 4 4 4 1715.0 10252.52560 -0.00069 10252.5263 63.5713 4041.30 12. 4 1 4 3 1 3 8 0 6 0 1014.0 10251.06940 0.00377 10251.0656 37.5867 1412.76 13. 4 1 4 3 1 3 8 2 6 2 1525.0 10251.68010 -0.00312 10251.6832 56.5284 3195.46 14. 4 1 4 3 1 3 8 2 6 2 1715.0 10251.95680 -0.00261 10251.9594 63.5713 4041.30 15. 4 1 4 3 1 3 8 4 6 4 1009.1 10251.34120 -0.00277 10251.3440 37.4051 1399.14 16. 4 1 4 3 1 3 10 4 8 4 1014.0 10251.24780 0.00316 10251.2446 37.5867 1412.76 17. 4 1 4 3 1 3 10 4 8 4 1515.4 10251.61680 0.00227 10251.6145 56.1725 3155.35 18. 4 1 4 3 1 3 10 4 8 4 1715.0 10251.79620 0.00578 10251.7904 63.5713 4041.30 19. 4 1 4 3 1 3 10 6 8 6 1009.1 10251.40530 -0.00246 10251.4078 37.4051 1399.14 20. 4 1 4 3 1 3 10 6 8 6 1315.0 10251.74540 0.00116 10251.7442 48.7441 2375.99 21. 4 1 4 3 1 3 10 6 8 6 1525.0 10252.02070 -0.00112 10252.0218 56.5284 3195.46 22. 4 1 4 3 1 3 10 6 8 6 1715.0 10252.30940 0.00278 10252.3066 63.5713 4041.30 23. 4 1 4 3 1 3 10 8 8 8 1009.1 10251.68270 0.00034 10251.6824 37.4051 1399.14 24. 4 1 4 3 1 3 10 8 8 8 1316.9 10252.23840 -0.00231 10252.2407 48.8146 2382.86 !----------------------------------------------------------------------- ! 4_04 <- 3_03 (a.R) !----------------------------------------------------------------------- 25. 4 0 4 3 0 3 6 0 4 0 0.0 10389.06600 -0.00001 10389.0660 0.0000 0.00 26. 4 0 4 3 0 3 8 0 6 0 0.0 10389.12170 0.00004 10389.1217 0.0000 0.00 27. 4 0 4 3 0 3 10 0 8 0 0.0 10389.14480 0.00003 10389.1448 0.0000 0.00 28. 4 0 4 3 0 3 6 0 6 0 0.0 10390.29700 -0.00002 10390.2970 0.0000 0.00 29. 4 0 4 3 0 3 6 0 4 0 3033.8 10388.79360 -0.00032 10388.7939 112.4563 12646.41 30. 4 0 4 3 0 3 6 0 4 0 4043.3 10388.57440 0.00290 10388.5715 149.8762 22462.87 31. 4 0 4 3 0 3 6 0 4 0 5050.5 10388.27720 0.00122 10388.2760 187.2109 35047.91 32. 4 0 4 3 0 3 6 0 4 0 5565.9 10388.09760 0.00171 10388.0959 206.3156 42566.13 33. 4 0 4 3 0 3 6 0 4 0 6055.8 10387.89870 -0.00810 10387.9068 224.4751 50389.08 34. 4 0 4 3 0 3 6 0 4 0 6576.5 10387.69360 0.00659 10387.6870 243.7763 59426.89 35. 4 0 4 3 0 3 6 2 4 2 3033.8 10388.91940 0.00364 10388.9158 112.4563 12646.41 36. 4 0 4 3 0 3 6 2 4 2 4043.3 10388.76770 0.00098 10388.7667 149.8762 22462.87 37. 4 0 4 3 0 3 6 2 4 2 5062.4 10388.55130 0.00136 10388.5499 187.6520 35213.26 38. 4 0 4 3 0 3 6 2 4 2 5565.0 10388.42390 0.00469 10388.4192 206.2822 42552.37 39. 4 0 4 3 0 3 6 4 4 4 3033.8 10389.30040 0.00245 10389.2979 112.4563 12646.41 40. 4 0 4 3 0 3 6 4 4 4 4043.3 10389.37540 0.00229 10389.3731 149.8762 22462.87 41. 4 0 4 3 0 3 6 4 4 4 5062.4 10389.40180 0.00504 10389.3968 187.6520 35213.26 ! same Stark lobe but QSTARK labelling switch 42. 4 0 4 3 0 3 6 4 6 4 5565.0 10389.39680 0.00012 10389.3967 206.2822 42552.37 43. 4 0 4 3 0 3 6 4 6 4 6055.8 10389.39080 -0.00282 10389.3936 224.4751 50389.08 44. 4 0 4 3 0 3 6 4 6 4 6567.3 10389.38430 -0.00531 10389.3896 243.4353 59260.74 45. 4 0 4 3 0 3 6 4 6 4 7066.9 10389.38360 -0.00271 10389.3863 261.9544 68620.09 46. 4 0 4 3 0 3 8 0 6 0 5062.4 10388.48530 0.00295 10388.4823 187.6520 35213.26 47. 4 0 4 3 0 3 8 2 6 2 2019.1 10389.05500 0.00260 10389.0524 74.8436 5601.56 48. 4 0 4 3 0 3 8 2 6 2 4043.3 10388.92890 -0.00074 10388.9296 149.8762 22462.87 49. 4 0 4 3 0 3 8 2 6 2 5062.4 10388.89630 -0.00237 10388.8987 187.6520 35213.26 50. 4 0 4 3 0 3 8 2 6 2 5565.0 10388.89580 0.00127 10388.8945 206.2822 42552.37 51. 4 0 4 3 0 3 8 2 6 2 6055.8 10388.89780 0.00112 10388.8967 224.4751 50389.08 52. 4 0 4 3 0 3 8 2 6 2 6567.3 10388.90700 0.00271 10388.9043 243.4353 59260.74 53. 4 0 4 3 0 3 8 2 6 2 7069.8 10388.91700 0.00111 10388.9159 262.0619 68676.42 54. 4 0 4 3 0 3 8 4 6 4 3033.8 10389.23300 0.00336 10389.2296 112.4563 12646.41 55. 4 0 4 3 0 3 8 4 6 4 4038.8 10389.45660 0.00145 10389.4552 149.7094 22412.90 56. 4 0 4 3 0 3 8 4 6 4 5062.4 10389.84590 -0.00288 10389.8488 187.6520 35213.26 57. 4 0 4 3 0 3 8 6 6 6 2019.1 10389.25170 -0.00014 10389.2518 74.8436 5601.56 58. 4 0 4 3 0 3 8 6 6 6 3033.8 10389.42970 0.00261 10389.4271 112.4563 12646.41 59. 4 0 4 3 0 3 8 6 6 6 4038.8 10389.66930 -0.00168 10389.6710 149.7094 22412.90 60. 4 0 4 3 0 3 8 6 6 6 5062.4 10389.96870 -0.00145 10389.9701 187.6520 35213.26 61. 4 0 4 3 0 3 8 6 6 6 6055.8 10390.28730 0.00329 10390.2840 224.4751 50389.08 62. 4 0 4 3 0 3 10 4 8 4 2019.1 10389.08090 -0.00433 10389.0852 74.8436 5601.56 63. 4 0 4 3 0 3 10 4 8 4 4043.3 10388.83110 -0.00161 10388.8327 149.8762 22462.87 64. 4 0 4 3 0 3 10 4 8 4 5062.4 10388.60630 0.00198 10388.6043 187.6520 35213.26 65. 4 0 4 3 0 3 10 4 8 4 5565.0 10388.46910 0.00155 10388.4675 206.2822 42552.37 66. 4 0 4 3 0 3 10 6 8 6 3033.8 10389.19460 0.00723 10389.1874 112.4563 12646.41 67. 4 0 4 3 0 3 10 6 8 6 4043.3 10389.19800 0.00456 10389.1934 149.8762 22462.87 68. 4 0 4 3 0 3 10 6 8 6 5062.4 10389.18920 -0.00300 10389.1922 187.6520 35213.26 69. 4 0 4 3 0 3 10 6 8 6 5565.0 10389.19190 0.00138 10389.1905 206.2822 42552.37 70. 4 0 4 3 0 3 10 6 8 6 6044.8 10389.18740 -0.00157 10389.1890 224.0674 50206.19 71. 4 0 4 3 0 3 10 6 8 6 6567.3 10389.18540 -0.00238 10389.1878 243.4353 59260.74 72. 4 0 4 3 0 3 10 6 8 6 7069.8 10389.18400 -0.00344 10389.1874 262.0619 68676.42 73. 4 0 4 3 0 3 10 8 8 8 2019.1 10389.30670 0.00064 10389.3061 74.8436 5601.56 74. 4 0 4 3 0 3 10 8 8 8 3033.8 10389.51780 0.00481 10389.5130 112.4563 12646.41 75. 4 0 4 3 0 3 10 8 8 8 4043.3 10389.80600 -0.00109 10389.8071 149.8762 22462.87 76. 4 0 4 3 0 3 10 8 8 8 5062.4 10390.19580 -0.00036 10390.1962 187.6520 35213.26 77. 4 0 4 3 0 3 10 8 8 8 5565.0 10390.42960 0.00694 10390.4227 206.2822 42552.37 Standard deviation = 0.003023 ITERATION NO = 3 CONSTANTS, deviations and changes: Mu.a = 3.904682673 +- 0.001377092 0.000000000 Mu.b = 1.666240438 +- 0.000944196 0.000000000 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 15028.68713 1:Xab /MHz 0. B /MHz 1334.10731 1:XJ.a/kHz 0. C /MHz 1263.856699 1:XK.a/kHz 0. DJ /kHz 0.1458342 1:XJbc/kHz 0. DJK /kHz -7.54678 1:Ma /MHz 0. DK /kHz 214.3805 1:Mb-c/MHz 0. dJ /kHz 0.0220207 1:Tr /MHz 0. dK /kHz 0.4816 1:Xd /kHz 0. HJ / Hz 0.00009962 1:Xbc /MHz 0. HJK / Hz -0.006464 1:Xac /MHz 0. HKJ / Hz -0.05301 HK / Hz 4.77 hJ / Hz 0.00003144 hJK / Hz 0. Mu.a /D 3.9046(13) hK / Hz 0. Mu.b /D 1.66624(94) LKKJ /mHz -0.02051 Mu.c /D 0. 1:Xa /MHz -2.72667 d /cm 26.9776 1:Xb-c/MHz -1.37612 k /cm 0. 1:X.bb /MHz 0.675275000000 1:X.cc /MHz 2.051395000000 CORRELATION COEFFICIENTS: Mu.a Mu.b Mu.a 1.0000 Mu.b -0.2177 1.0000 WORST FITTED LINES: J K K <- J K K F MF<- F MF Volts Obs Obs-Calc Calc Field Field**2 -1 +1 -1 +1 33. 4 0 4 3 0 3 6 0 4 0 6055.8 10387.89870 -0.00810 10387.9068 224.4751 50389.08 66. 4 0 4 3 0 3 10 6 8 6 3033.8 10389.19460 0.00723 10389.1874 112.4563 12646.41 77. 4 0 4 3 0 3 10 8 8 8 5565.0 10390.42960 0.00694 10390.4227 206.2822 42552.37 34. 4 0 4 3 0 3 6 0 4 0 6576.5 10387.69360 0.00659 10387.6870 243.7763 59426.89 18. 4 1 4 3 1 3 10 4 8 4 1715.0 10251.79620 0.00578 10251.7904 63.5713 4041.30 CONTRIBUTIONS (from gradients) OF INDIVIDUAL CONSTANTS TO FREQUENCY: Mu.a Mu.b ! !----------------------------------------------------------------------- ! 4_14 <- 3_13 (a.R) !----------------------------------------------------------------------- 1. 4 1 4 3 1 3 8 0 6 0 0.0 10250.7816 0.00000 0.00000 2. 4 1 4 3 1 3 6 0 4 0 0.0 10250.8406 0.00000 0.00000 3. 4 1 4 3 1 3 10 0 8 0 0.0 10250.8959 0.00000 0.00000 4. 4 1 4 3 1 3 6 0 4 0 1014.0 10251.0926 0.01773 0.22282 5. 4 1 4 3 1 3 6 0 4 0 1525.0 10251.3816 0.00672 0.50387 6. 4 1 4 3 1 3 6 0 4 0 1715.0 10251.5139 -0.00473 0.63732 7. 4 1 4 3 1 3 6 2 4 2 1014.0 10251.1974 0.12087 0.21161 8. 4 1 4 3 1 3 6 2 4 2 1515.4 10251.5852 0.19104 0.47401 9. 4 1 4 3 1 3 6 4 4 4 1316.9 10251.9279 0.61603 0.30109 10. 4 1 4 3 1 3 6 4 4 4 1525.0 10252.2341 0.73411 0.40668 11. 4 1 4 3 1 3 6 4 4 4 1715.0 10252.5256 0.86488 0.51922 12. 4 1 4 3 1 3 8 0 6 0 1014.0 10251.0694 0.06467 0.21916 13. 4 1 4 3 1 3 8 2 6 2 1525.0 10251.6801 0.54723 0.47614 14. 4 1 4 3 1 3 8 2 6 2 1715.0 10251.9568 0.74231 0.59968 15. 4 1 4 3 1 3 8 4 6 4 1009.1 10251.3412 0.46668 0.18747 16. 4 1 4 3 1 3 10 4 8 4 1014.0 10251.2478 0.11739 0.20374 17. 4 1 4 3 1 3 10 4 8 4 1515.4 10251.6168 0.17679 0.45911 18. 4 1 4 3 1 3 10 4 8 4 1715.0 10251.7962 0.20133 0.59115 19. 4 1 4 3 1 3 10 6 8 6 1009.1 10251.4053 0.31126 0.17817 20. 4 1 4 3 1 3 10 6 8 6 1315.0 10251.7454 0.50293 0.30615 21. 4 1 4 3 1 3 10 6 8 6 1525.0 10252.0207 0.66273 0.41543 22. 4 1 4 3 1 3 10 6 8 6 1715.0 10252.3094 0.82920 0.52958 23. 4 1 4 3 1 3 10 8 8 8 1009.1 10251.6827 0.64759 0.14399 24. 4 1 4 3 1 3 10 8 8 8 1316.9 10252.2384 1.10741 0.24884 !----------------------------------------------------------------------- ! 4_04 <- 3_03 (a.R) !----------------------------------------------------------------------- 25. 4 0 4 3 0 3 6 0 4 0 0.0 10389.0660 0.00000 0.00000 26. 4 0 4 3 0 3 8 0 6 0 0.0 10389.1217 0.00000 0.00000 27. 4 0 4 3 0 3 10 0 8 0 0.0 10389.1448 0.00000 0.00000 28. 4 0 4 3 0 3 6 0 6 0 0.0 10390.2970 0.00000 0.00000 29. 4 0 4 3 0 3 6 0 4 0 3033.8 10388.7936 -0.15012 -0.13056 30. 4 0 4 3 0 3 6 0 4 0 4043.3 10388.5744 -0.28464 -0.23376 31. 4 0 4 3 0 3 6 0 4 0 5050.5 10388.2772 -0.46726 -0.36738 32. 4 0 4 3 0 3 6 0 4 0 5565.9 10388.0976 -0.57730 -0.44752 33. 4 0 4 3 0 3 6 0 4 0 6055.8 10387.8987 -0.69106 -0.53100 34. 4 0 4 3 0 3 6 0 4 0 6576.5 10387.6936 -0.82105 -0.62745 35. 4 0 4 3 0 3 6 2 4 2 3033.8 10388.9194 -0.06207 -0.11475 36. 4 0 4 3 0 3 6 2 4 2 4043.3 10388.7677 -0.15493 -0.20871 37. 4 0 4 3 0 3 6 2 4 2 5062.4 10388.5513 -0.28684 -0.33310 38. 4 0 4 3 0 3 6 2 4 2 5565.0 10388.4239 -0.36012 -0.40506 39. 4 0 4 3 0 3 6 4 4 4 3033.8 10389.3004 0.21623 -0.06578 40. 4 0 4 3 0 3 6 4 4 4 4043.3 10389.3754 0.22763 -0.13320 41. 4 0 4 3 0 3 6 4 4 4 5062.4 10389.4018 0.23839 -0.22584 ! same Stark lobe but QSTARK labelling switch 42. 4 0 4 3 0 3 6 4 6 4 5565.0 10389.3968 0.26762 -0.27916 43. 4 0 4 3 0 3 6 4 6 4 6055.8 10389.3908 0.31285 -0.33591 44. 4 0 4 3 0 3 6 4 6 4 6567.3 10389.3843 0.37514 -0.39995 45. 4 0 4 3 0 3 6 4 6 4 7066.9 10389.3836 0.44810 -0.46727 46. 4 0 4 3 0 3 8 0 6 0 5062.4 10388.4853 -0.29431 -0.34444 47. 4 0 4 3 0 3 8 2 6 2 2019.1 10389.0550 -0.01216 -0.04949 48. 4 0 4 3 0 3 8 2 6 2 4043.3 10388.9289 0.09258 -0.18394 49. 4 0 4 3 0 3 8 2 6 2 5062.4 10388.8963 0.23837 -0.27706 50. 4 0 4 3 0 3 8 2 6 2 5565.0 10388.8958 0.32507 -0.32926 51. 4 0 4 3 0 3 8 2 6 2 6055.8 10388.8978 0.41444 -0.38441 52. 4 0 4 3 0 3 8 2 6 2 6567.3 10388.9070 0.51011 -0.44637 53. 4 0 4 3 0 3 8 2 6 2 7069.8 10388.9170 0.60521 -0.51178 54. 4 0 4 3 0 3 8 4 6 4 3033.8 10389.2330 0.28849 -0.06655 55. 4 0 4 3 0 3 8 4 6 4 4038.8 10389.4566 0.71391 -0.09552 56. 4 0 4 3 0 3 8 4 6 4 5062.4 10389.8459 1.28077 -0.12504 57. 4 0 4 3 0 3 8 6 6 6 2019.1 10389.2517 0.15207 -0.01617 58. 4 0 4 3 0 3 8 6 6 6 3033.8 10389.4297 0.35013 -0.03144 59. 4 0 4 3 0 3 8 6 6 6 4038.8 10389.6693 0.59449 -0.04583 60. 4 0 4 3 0 3 8 6 6 6 5062.4 10389.9687 0.83496 -0.05517 61. 4 0 4 3 0 3 8 6 6 6 6055.8 10390.2873 1.03076 -0.05717 62. 4 0 4 3 0 3 10 4 8 4 2019.1 10389.0809 -0.01949 -0.04759 63. 4 0 4 3 0 3 10 4 8 4 4043.3 10388.8311 -0.18183 -0.20300 64. 4 0 4 3 0 3 10 4 8 4 5062.4 10388.6063 -0.32444 -0.32577 65. 4 0 4 3 0 3 10 4 8 4 5565.0 10388.4691 -0.40156 -0.39715 66. 4 0 4 3 0 3 10 6 8 6 3033.8 10389.1946 0.09550 -0.07892 67. 4 0 4 3 0 3 10 6 8 6 4043.3 10389.1980 0.14852 -0.14530 68. 4 0 4 3 0 3 10 6 8 6 5062.4 10389.1892 0.22595 -0.23374 69. 4 0 4 3 0 3 10 6 8 6 5565.0 10389.1919 0.27559 -0.28518 70. 4 0 4 3 0 3 10 6 8 6 6044.8 10389.1874 0.33030 -0.33902 71. 4 0 4 3 0 3 10 6 8 6 6567.3 10389.1854 0.39778 -0.40285 72. 4 0 4 3 0 3 10 6 8 6 7069.8 10389.1840 0.47008 -0.46928 73. 4 0 4 3 0 3 10 8 8 8 2019.1 10389.3067 0.17443 -0.01158 74. 4 0 4 3 0 3 10 8 8 8 3033.8 10389.5178 0.40190 -0.02696 75. 4 0 4 3 0 3 10 8 8 8 4043.3 10389.8060 0.72865 -0.04941 76. 4 0 4 3 0 3 10 8 8 8 5062.4 10390.1958 1.16247 -0.07956 77. 4 0 4 3 0 3 10 8 8 8 5565.0 10390.4296 1.41475 -0.09719 ------------------------------------------------------------------------------