____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 4.X.2017 Zbigniew KISIEL ------------------------------------------------------------------------------ Salicyl aldehyde, ground state ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 2 The fit will be made to TRANSITION FREQUENCIES 62 Lines read in 62 Lines fitted ---> 4 field free and 58 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 ! ! a.R-type ! 1. 4 0 4 3 0 3 8 6 6 6 0.0 9331.73100 -0.00069 9331.7317 0.0000 0.00 ! 2. 4 0 4 3 0 3 8 6 6 6 1830.1 9332.00660 0.00105 9332.0055 67.9072 4611.39 3. 4 0 4 3 0 3 8 4 6 4 1830.1 9331.85270 0.00201 9331.8507 67.9072 4611.39 4. 4 0 4 3 0 3 8 2 6 2 1830.1 9331.75660 -0.00115 9331.7578 67.9072 4611.39 5. 4 0 4 3 0 3 8 0 6 0 1830.1 9331.72650 -0.00027 9331.7268 67.9072 4611.39 ! 6. 4 0 4 3 0 3 8 6 6 6 2636.8 9332.29960 -0.00062 9332.3002 97.8404 9572.75 7. 4 0 4 3 0 3 8 4 6 4 2636.8 9331.98030 0.00151 9331.9788 97.8404 9572.75 8. 4 0 4 3 0 3 8 2 6 2 2636.8 9331.78380 -0.00203 9331.7858 97.8404 9572.75 9. 4 0 4 3 0 3 8 0 6 0 2636.8 9331.72050 -0.00099 9331.7215 97.8404 9572.75 ! 10. 4 0 4 3 0 3 8 6 6 6 3233.9 9332.58350 -0.00340 9332.5869 119.9963 14399.11 11. 4 0 4 3 0 3 8 4 6 4 3233.9 9332.10390 0.00042 9332.1035 119.9963 14399.11 12. 4 0 4 3 0 3 8 2 6 2 3233.9 9331.81470 0.00153 9331.8132 119.9963 14399.11 13. 4 0 4 3 0 3 8 0 6 0 3233.9 9331.71210 -0.00425 9331.7164 119.9963 14399.11 ! 14. 4 0 4 3 0 3 8 6 6 6 3748.0 9332.87950 -0.00097 9332.8805 139.0724 19341.12 15. 4 0 4 3 0 3 8 4 6 4 3748.0 9332.23110 -0.00011 9332.2312 139.0724 19341.12 16. 4 0 4 3 0 3 8 2 6 2 3748.0 9331.84450 0.00331 9331.8412 139.0724 19341.12 17. 4 0 4 3 0 3 8 0 6 0 3748.0 9331.71040 -0.00071 9331.7111 139.0724 19341.12 ! 18. 4 2 3 3 2 2 8 6 6 6 0.0 9988.44240 -0.00083 9988.4432 0.0000 0.00 ! 19. 4 2 3 3 2 2 8 6 6 6 1830.1 9991.84470 0.00347 9991.8412 67.9072 4611.39 20. 4 2 3 3 2 2 8 4 6 4 1830.1 9990.10660 -0.00057 9990.1072 67.9072 4611.39 21. 4 2 3 3 2 2 8 2 6 2 1830.1 9989.05020 0.00004 9989.0502 67.9072 4611.39 22. 4 2 3 3 2 2 8 0 6 0 1830.1 9988.69700 0.00177 9988.6952 67.9072 4611.39 ! 23. 4 2 3 3 2 2 8 2 6 2 2636.8 9989.70880 -0.00255 9989.7114 97.8404 9572.75 24. 4 2 3 3 2 2 8 0 6 0 2636.8 9988.96540 0.00023 9988.9652 97.8404 9572.75 ! 25. 4 2 3 3 2 2 8 2 6 2 3233.9 9990.35940 -0.00377 9990.3632 119.9963 14399.11 26. 4 2 3 3 2 2 8 0 6 0 3233.9 9989.22710 0.00050 9989.2266 119.9963 14399.11 ! 27. 4 2 3 3 2 2 8 2 6 2 3748.0 9991.03530 -0.00461 9991.0399 139.0724 19341.12 28. 4 2 3 3 2 2 8 0 6 0 3748.0 9989.49420 0.00109 9989.4931 139.0724 19341.12 ! ! b.R-type ! 29. 4 1 4 3 0 3 8 6 6 6 0.0 9860.78880 -0.00037 9860.7892 0.0000 0.00 ! 30. 4 1 4 3 0 3 8 6 6 6 1830.1 9861.09350 0.00100 9861.0925 67.9072 4611.39 31. 4 1 4 3 0 3 8 4 6 4 1830.1 9860.92880 0.00225 9860.9266 67.9072 4611.39 32. 4 1 4 3 0 3 8 2 6 2 1830.1 9860.82440 -0.00256 9860.8270 67.9072 4611.39 33. 4 1 4 3 0 3 8 0 6 0 1830.1 9860.79430 0.00055 9860.7938 67.9072 4611.39 ! 34. 4 1 4 3 0 3 8 6 6 6 2636.8 9861.41930 0.00040 9861.4189 97.8404 9572.75 35. 4 1 4 3 0 3 8 4 6 4 2636.8 9861.07580 0.00136 9861.0744 97.8404 9572.75 36. 4 1 4 3 0 3 8 2 6 2 2636.8 9860.86300 -0.00465 9860.8676 97.8404 9572.75 37. 4 1 4 3 0 3 8 0 6 0 2636.8 9860.80000 0.00131 9860.7987 97.8404 9572.75 ! 38. 4 1 4 3 0 3 8 6 6 6 3233.9 9861.73730 0.00082 9861.7365 119.9963 14399.11 39. 4 1 4 3 0 3 8 4 6 4 3233.9 9861.21900 0.00061 9861.2184 119.9963 14399.11 40. 4 1 4 3 0 3 8 2 6 2 3233.9 9860.90980 0.00254 9860.9073 119.9963 14399.11 41. 4 1 4 3 0 3 8 0 6 0 3233.9 9860.80300 -0.00051 9860.8035 119.9963 14399.11 ! 42. 4 1 4 3 0 3 8 6 6 6 3748.0 9862.05990 -0.00181 9862.0617 139.0724 19341.12 43. 4 1 4 3 0 3 8 4 6 4 3748.0 9861.36560 -0.00026 9861.3659 139.0724 19341.12 44. 4 1 4 3 0 3 8 2 6 2 3748.0 9860.94900 0.00114 9860.9479 139.0724 19341.12 45. 4 1 4 3 0 3 8 0 6 0 3748.0 9860.81140 0.00296 9860.8084 139.0724 19341.12 ! 46. 4 1 4 3 0 3 8 6 6 6 5070.3 9863.12050 0.00188 9863.1186 188.1373 35395.64 47. 4 1 4 3 0 3 8 4 6 4 5070.3 9861.84650 0.00098 9861.8455 188.1373 35395.64 48. 4 1 4 3 0 3 8 2 6 2 5070.3 9861.08180 0.00183 9861.0800 188.1373 35395.64 49. 4 1 4 3 0 3 8 0 6 0 5070.3 9860.82350 -0.00103 9860.8245 188.1373 35395.64 ! 50. 4 2 3 3 1 2 8 6 6 6 0.0 14503.85050 -0.00103 14503.8515 0.0000 0.00 ! 51. 4 2 3 3 1 2 8 6 6 6 1830.1 14503.35520 -0.00184 14503.3570 67.9072 4611.39 52. 4 2 3 3 1 2 8 4 6 4 1830.1 14503.74420 -0.00744 14503.7516 67.9072 4611.39 53. 4 2 3 3 1 2 8 2 6 2 1830.1 14503.98780 0.00564 14503.9822 67.9072 4611.39 54. 4 2 3 3 1 2 8 0 6 0 1830.1 14504.06360 0.00544 14504.0582 67.9072 4611.39 ! 55. 4 2 3 3 1 2 8 6 6 6 2636.8 14502.91020 0.00178 14502.9084 97.8404 9572.75 56. 4 2 3 3 1 2 8 4 6 4 2636.8 14503.67790 -0.00627 14503.6842 97.8404 9572.75 57. 4 2 3 3 1 2 8 2 6 2 2636.8 14504.13520 0.00338 14504.1318 97.8404 9572.75 58. 4 2 3 3 1 2 8 0 6 0 2636.8 14504.28180 0.00252 14504.2793 97.8404 9572.75 ! 59. 4 2 3 3 1 2 8 6 6 6 3233.9 14502.66910 -0.00101 14502.6701 119.9963 14399.11 60. 4 2 3 3 1 2 8 4 6 4 3233.9 14503.66860 -0.00282 14503.6714 119.9963 14399.11 61. 4 2 3 3 1 2 8 2 6 2 3233.9 14504.28980 0.00286 14504.2869 119.9963 14399.11 62. 4 2 3 3 1 2 8 0 6 0 3233.9 14504.49500 0.00178 14504.4932 119.9963 14399.11 Standard deviation = 0.002547 ITERATION NO = 3 CONSTANTS, deviations and changes: Mu.a = 2.342949980 +- 0.000671586 0.000000000 Mu.b = 1.810700369 +- 0.000589515 0.000000000 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 3215.950106 1:Xab /MHz 0. B /MHz 1493.637567 1:XJ.a/kHz 0. C /MHz 1020.120217 1:XK.a/kHz 0. DJ /kHz 0.0381686 1:XJbc/kHz 0. DJK /kHz 0.1426987 1:Ma /MHz 0. DK /kHz 0.3238066 1:Mb-c/MHz 0. dJ /kHz 0.0101693 1:Tr /MHz 0. dK /kHz 0.1225694 1:Xd /kHz 0. HJ / Hz 0. 1:Xbc /MHz 0. HJK / Hz 0. 1:Xac /MHz 0. HKJ / Hz 0. HK / Hz 0. hJ / Hz 0. hJK / Hz 0. Mu.a /D 2.34294(67) hK / Hz 0. Mu.b /D 1.81070(58) LKKJ /mHz 0. Mu.c /D 0. 1:Xa /MHz 0. d /cm 26.95 1:Xb-c/MHz 0. k /cm 0. CORRELATION COEFFICIENTS: Mu.a Mu.b Mu.a 1.0000 Mu.b -0.2101 1.0000 ------------------------------------------------------------------------------