____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 7.I.2010 Zbigniew KISIEL ------------------------------------------------------------------------------ Gauche-trans n-propanol, ground state ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 2 The fit will be made to FREQUENCY DIFFERENCES 48 Lines read in 45 Lines fitted ---> 4 field free and 41 at non-zero field 3 Constants fitted ITERATION NO = 4 CONSTANTS, deviations and changes: Mu.a = 0.491353450 +- 0.000193553 0.000000000 Mu.b = 0.970478580 +- 0.001049747 0.000000000 Mu.c = 0.904210111 +- 0.000975046 0.000000000 TRANSITIONS (F and MF in units of 1/2): J K K <- J K K F MF<-F MF Volts Frequency Stark shift Frequency Field Field**2 -1 +1 -1 +1 Obs Obs Obs-Calc Calc ! ! a.R-type ! 1. 1 0 1 0 0 0 2 0 0 0 0.0 9443.4883 0.0000 0.0000 9443.4841 0.0000 0.00 ! 2. 1 0 1 0 0 0 2 0 0 0 3731.6 9443.6436 0.1553 -0.0005 9443.6398 138.4638 19172.23 3. 1 0 1 0 0 0 2 0 0 0 5281.2 9443.8003 0.3120 0.0000 9443.7961 195.9629 38401.46 4. 1 0 1 0 0 0 2 0 0 0 6560.1 9443.9700 0.4817 0.0003 9443.9655 243.4174 59252.05 5. 1 0 1 0 0 0 2 0 0 0 7518.8 9444.1202 0.6319 -0.0005 9444.1165 278.9907 77835.82 6. 1 0 1 0 0 0 2 0 0 0 8875.9 9444.3689 0.8806 -0.0007 9444.3653 329.3469 108469.41 7. 1 0 1 0 0 0 2 0 0 0 9460.4 9444.4862 0.9979 -0.0033 9444.4852 351.0353 123225.75 8. 1 0 1 0 0 0 2 0 0 0 10119.9 9444.6331 1.1448 -0.0008 9444.6297 375.5065 141005.13 9. 1 0 1 0 0 0 2 0 0 0 11091.7 9444.8636 1.3753 -0.0009 9444.8602 411.5659 169386.46 10. 1 0 1 0 0 0 2 0 0 0 12436.7 9445.2151 1.7268 -0.0033 9445.2141 461.4731 212957.42 ! ! 11. 2 0 2 1 1 1 4 0 2 0 0.0 9626.4965 0.0000 0.0000 9626.4981 0.0000 0.00 ! 12. 2 0 2 1 1 1 4 0 2 0 3731.6 9626.5282 0.0317 0.0012 9626.5286 138.4638 19172.23 13. 2 0 2 1 1 1 4 0 2 0 5281.2 9626.5579 0.0614 0.0003 9626.5592 195.9629 38401.46 14. 2 0 2 1 1 1 4 0 2 0 6560.1 9626.5910 0.0945 0.0002 9626.5923 243.4174 59252.05 15. 2 0 2 1 1 1 4 0 2 0 7518.8 9626.6212 0.1247 0.0008 9626.6219 278.9907 77835.82 16. 2 0 2 1 1 1 4 0 2 0 8875.9 9626.6704 0.1739 0.0013 9626.6707 329.3469 108469.41 17. 2 0 2 1 1 1 4 0 2 0 9460.4 9626.6932 0.1967 0.0006 9626.6942 351.0353 123225.75 18. 2 0 2 1 1 1 4 0 2 0 10119.9 9626.7218 0.2253 0.0009 9626.7225 375.5065 141005.13 19. 2 0 2 1 1 1 4 0 2 0 11091.7 9626.7674 0.2709 0.0012 9626.7677 411.5659 169386.46 20. 2 0 2 1 1 1 4 0 2 0 12436.7 9626.8367 0.3402 0.0011 9626.8371 461.4731 212957.42 ! 21. 2 0 2 1 1 1 4 2 2 2 3731.6 9626.7605 0.2640 0.0002 9626.7619 138.4638 19172.23 22. 2 0 2 1 1 1 4 2 2 2 5281.2 9627.0234 0.5269 -0.0012 9627.0261 195.9629 38401.46 23. 2 0 2 1 1 1 4 2 2 2 6560.1 9627.3158 0.8193 0.0050 9627.3123 243.4174 59252.05 24. 2 0 2 1 1 1 4 2 2 2 7518.8 9627.5695 1.0730 0.0040 9627.5671 278.9907 77835.82 25. 2 0 2 1 1 1 4 2 2 2 8074.5 9627.7334 1.2369 0.0045 9627.7305 299.6104 89766.39 26. 2 0 2 1 1 1 4 2 2 2 8482.3 9627.8572 1.3607 0.0011 9627.8577 314.7421 99062.60 27. 2 0 2 1 1 1 4 2 2 2 9448.4 9628.1860 1.6895 0.0038 9628.1838 350.5900 122913.34 ! ! b.Q-type ! 28. 1 1 0 1 0 1 2 2 2 2 0.0 10006.1163 0.0000 0.0000 10006.1105 0.0000 0.00 ! 29. 1 1 0 1 0 1 2 2 2 2 2905.4 10006.5491 0.4328 0.0045 10006.5389 107.8071 11622.36 30. 1 1 0 1 0 1 2 2 2 2 3694.6 10006.8078 0.6915 -0.0011 10006.8031 137.0909 18793.92 31. 1 1 0 1 0 1 2 2 2 2 4618.9 10007.1980 1.0817 -0.0006 10007.1928 171.3878 29373.76 32. 1 1 0 1 0 1 2 2 2 2 5338.6 10007.5598 1.4435 -0.0022 10007.5562 198.0928 39240.74 33. 1 1 0 1 0 1 2 2 2 2 6564.8 10008.3150 2.1987 0.0132-- 10008.2960 243.5918 59336.98 34. 1 1 0 1 0 1 2 2 2 2 7217.2 10008.7712 2.6549 0.0139-- 10008.7516 267.7996 71716.64 35. 1 1 0 1 0 1 2 2 2 2 8074.5 10009.4203 3.3040 -0.0010 10009.4155 299.6104 89766.39 36. 1 1 0 1 0 1 2 2 2 2 8482.3 10009.7605 3.6442 -0.0026 10009.7573 314.7421 99062.60 37. 1 1 0 1 0 1 2 2 2 2 9448.4 10010.6414 4.5251 0.0016 10010.6340 350.5900 122913.34 38. 1 1 0 1 0 1 2 2 2 2 10119.3 10011.3137 5.1974 0.0099-- 10011.2980 375.4842 140988.41 ! ! c.Q-type ! 39. 1 1 1 1 0 1 2 2 2 2 0.0 9211.0742 0.0000 0.0000 9211.0683 0.0000 0.00 ! 40. 1 1 1 1 0 1 2 2 2 2 3731.6 9211.0316 -0.0426 0.0010 9211.0247 138.4638 19172.23 41. 1 1 1 1 0 1 2 2 2 2 5281.2 9210.9870 -0.0872 -0.0002 9210.9813 195.9629 38401.46 42. 1 1 1 1 0 1 2 2 2 2 6560.1 9210.9404 -0.1338 0.0000 9210.9346 243.4174 59252.05 43. 1 1 1 1 0 1 2 2 2 2 7518.8 9210.9019 -0.1723 0.0028 9210.8932 278.9907 77835.82 44. 1 1 1 1 0 1 2 2 2 2 8875.9 9210.8342 -0.2400 0.0026 9210.8257 329.3469 108469.41 45. 1 1 1 1 0 1 2 2 2 2 9460.4 9210.7989 -0.2753 -0.0005 9210.7935 351.0353 123225.75 46. 1 1 1 1 0 1 2 2 2 2 10119.9 9210.7607 -0.3135 -0.0001 9210.7549 375.5065 141005.13 47. 1 1 1 1 0 1 2 2 2 2 11091.7 9210.6986 -0.3756 -0.0011 9210.6938 411.5659 169386.46 48. 1 1 1 1 0 1 2 2 2 2 12436.7 9210.6115 -0.4627 0.0042 9210.6014 461.4731 212957.42 Standard deviation = 0.002079 ITERATION NO = 5 CONSTANTS, deviations and changes: Mu.a = 0.491353450 +- 0.000193553 0.000000000 Mu.b = 0.970478580 +- 0.001049747 0.000000000 Mu.c = 0.904210111 +- 0.000975046 0.000000000 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 14330.361179999999876 1:Xab /MHz 0. B /MHz 5119.306330000000343 1:XJ.a/kHz 0. C /MHz 4324.200369999999566 1:XK.a/kHz 0. DJ /kHz 5.661319999999999 1:XJbc/kHz 0. DJK /kHz -24.738379999999999 1:Ma /MHz 0. DK /kHz 67.879900000000006 1:Mb-c/MHz 0. dJ /kHz 1.6875 1:Tr /MHz 0. dK /kHz 12.567800000000000 1:Xd /kHz 0. HJ / Hz -0.000463 1:Xbc /MHz 0. HJK / Hz 0. 1:Xac /MHz 0. HKJ / Hz 0. HK / Hz 2.2639 hJ / Hz 0. hJK / Hz 0.06535 Mu.a /D 0.49135(19) hK / Hz 0. Mu.b /D 0.9704(10) LKKJ /mHz 0. Mu.c /D 0.90421(97) 1:Xa /MHz 0. d /cm 26.949999999999999 1:Xb-c/MHz 0. k /cm 0. CORRELATION COEFFICIENTS: Mu.a Mu.b Mu.c Mu.a 1.0000 Mu.b -0.9012 1.0000 Mu.c -0.9550 0.9526 1.0000 ------------------------------------------------------------------------------