____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 4.X.2017 Zbigniew KISIEL ------------------------------------------------------------------------------ isoquinoline , 13.VI.2002 (unified cmw+mmw constants) ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 2 The fit will be made to TRANSITION FREQUENCIES 53 Lines read in 51 Lines fitted ---> 2 field free and 49 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 1. 5 2 3 4 2 2 10 0 8 0 0.0 11255.82500 0.00004 11255.8250 0.0000 0.00 2. 5 2 3 4 2 2 10 0 8 0 1191.5 11255.81020 0.00192 11255.8083 44.2443 1957.56 3. 5 2 3 4 2 2 10 0 8 0 1999.1 11255.77690 -0.00111 11255.7780 74.2332 5510.57 4. 5 2 3 4 2 2 10 0 8 0 2801.5 11255.73350 0.00068 11255.7328 104.0290 10822.03 5. 5 2 3 4 2 2 10 0 8 0 3202.5 0.00000 -11255.70460-- 11255.7046 118.9194 14141.83 6. 5 2 3 4 2 2 10 0 8 0 4001.4 11255.63200 -0.00522 11255.6372 148.5852 22077.57 7. 5 2 3 4 2 2 10 0 8 0 5202.7 11255.50870 0.00061 11255.5081 193.1935 37323.71 8. 5 2 3 4 2 2 10 0 8 0 6004.2 11255.40300 -0.00050 11255.4035 222.9558 49709.29 9. 5 2 3 4 2 2 10 2 8 2 1999.1 11255.84060 0.00122 11255.8394 74.2332 5510.57 10. 5 2 3 4 2 2 10 2 8 2 2412.3 11255.87370 0.00143 11255.8723 89.5767 8023.98 11. 5 2 3 4 2 2 10 2 8 2 2816.7 11255.90840 -0.00307 11255.9115 104.5934 10939.78 12. 5 2 3 4 2 2 10 2 8 2 3213.6 11255.95520 0.00015 11255.9550 119.3316 14240.03 13. 5 2 3 4 2 2 10 2 8 2 4001.4 11256.05160 -0.00131 11256.0529 148.5852 22077.57 14. 5 2 3 4 2 2 10 2 8 2 5202.7 11256.22760 0.00101 11256.2266 193.1935 37323.71 15. 5 2 3 4 2 2 10 2 8 2 6004.2 11256.35960 0.00050 11256.3591 222.9558 49709.29 16. 5 2 3 4 2 2 10 4 8 4 1191.5 11255.76410 0.00014 11255.7640 44.2443 1957.56 17. 5 2 3 4 2 2 10 4 8 4 1999.1 11255.75010 -0.00111 11255.7512 74.2332 5510.57 18. 5 2 3 4 2 2 10 4 8 4 2412.1 11255.74230 -0.00315 11255.7454 89.5693 8022.65 19. 5 2 3 4 2 2 10 4 8 4 3202.5 0.00000 -11255.72071-- 11255.7207 118.9194 14141.83 20. 5 2 3 4 2 2 10 4 8 4 4001.4 11255.67190 -0.00103 11255.6729 148.5852 22077.57 21. 5 2 3 4 2 2 10 4 8 4 5202.7 11255.55950 -0.00169 11255.5612 193.1935 37323.71 22. 5 2 3 4 2 2 10 4 8 4 6004.2 11255.46370 0.00027 11255.4634 222.9558 49709.29 23. 5 2 3 4 2 2 12 0 10 0 0.0 11255.97910 0.00235 11255.9767 0.0000 0.00 24. 5 2 3 4 2 2 12 0 10 0 1191.5 11255.98570 -0.00219 11255.9879 44.2443 1957.56 25. 5 2 3 4 2 2 12 0 10 0 2001.7 11256.02440 0.00140 11256.0230 74.3297 5524.91 26. 5 2 3 4 2 2 12 0 10 0 2412.3 11256.05240 0.00307 11256.0493 89.5767 8023.98 27. 5 2 3 4 2 2 12 0 10 0 2796.1 11256.08060 0.00223 11256.0784 103.8284 10780.35 28. 5 2 3 4 2 2 12 0 10 0 3213.6 11256.11490 0.00041 11256.1145 119.3316 14240.03 29. 5 2 3 4 2 2 12 0 10 0 4001.4 11256.19870 0.00373 11256.1950 148.5852 22077.57 30. 5 2 3 4 2 2 12 0 10 0 5202.7 11256.35090 0.00252 11256.3484 193.1935 37323.71 31. 5 2 3 4 2 2 12 0 10 0 6004.2 11256.47110 -0.00048 11256.4716 222.9558 49709.29 32. 5 2 3 4 2 2 12 2 10 2 1191.5 11255.95560 -0.00156 11255.9572 44.2443 1957.56 33. 5 2 3 4 2 2 12 2 10 2 1999.1 11255.92670 0.00104 11255.9257 74.2332 5510.57 34. 5 2 3 4 2 2 12 2 10 2 2412.3 11255.90300 -0.00176 11255.9048 89.5767 8023.98 35. 5 2 3 4 2 2 12 2 10 2 2801.5 11255.88290 0.00113 11255.8818 104.0290 10822.03 36. 5 2 3 4 2 2 12 2 10 2 3202.5 11255.85400 -0.00053 11255.8545 118.9194 14141.83 37. 5 2 3 4 2 2 12 2 10 2 4001.4 11255.79360 0.00457 11255.7890 148.5852 22077.57 38. 5 2 3 4 2 2 12 2 10 2 5202.7 11255.66300 0.00115 11255.6619 193.1935 37323.71 39. 5 2 3 4 2 2 12 2 10 2 6004.2 11255.56010 0.00211 11255.5580 222.9558 49709.29 40. 5 2 3 4 2 2 12 4 10 4 1191.5 11255.86740 0.00199 11255.8654 44.2443 1957.56 41. 5 2 3 4 2 2 12 4 10 4 2001.7 11255.63400 0.00066 11255.6333 74.3297 5524.91 42. 5 2 3 4 2 2 12 4 10 4 2409.2 11255.47210 -0.00065 11255.4728 89.4616 8003.37 43. 5 2 3 4 2 2 12 4 10 4 2816.7 11255.28670 0.00273 11255.2840 104.5934 10939.78 44. 5 2 3 4 2 2 12 4 10 4 3213.8 11255.07590 0.00285 11255.0731 119.3390 14241.80 45. 5 2 3 4 2 2 8 0 6 0 2001.7 11255.95980 0.00031 11255.9595 74.3297 5524.91 46. 5 2 3 4 2 2 8 0 6 0 2412.3 11255.93180 -0.00473 11255.9365 89.5767 8023.98 47. 5 2 3 4 2 2 8 0 6 0 2803.2 11255.91110 0.00038 11255.9107 104.0921 10835.16 48. 5 2 3 4 2 2 8 0 6 0 3202.5 11255.88330 0.00263 11255.8807 118.9194 14141.83 49. 5 2 3 4 2 2 8 2 6 2 1191.5 11255.91040 -0.00324 11255.9136 44.2443 1957.56 50. 5 2 3 4 2 2 8 2 6 2 2001.7 11255.69390 0.00339 11255.6905 74.3297 5524.91 51. 5 2 3 4 2 2 8 2 6 2 2409.2 11255.52430 -0.00020 11255.5245 89.4616 8003.37 52. 5 2 3 4 2 2 8 2 6 2 2796.1 11255.33510 -0.00233 11255.3374 103.8284 10780.35 53. 5 2 3 4 2 2 8 2 6 2 3213.8 11255.10500 -0.00036 11255.1054 119.3390 14241.80 Standard deviation = 0.002139 ITERATION NO = 1 CONSTANTS, deviations and changes: Mu.a = 2.360173488 +- 0.001074594 -0.000213996 Mu.b = 0.905103994 +- 0.001269509 0.000942825 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. 5 2 3 4 2 2 10 0 8 0 0.0 11255.82500 0.00004 11255.8250 0.0000 0.00 2. 5 2 3 4 2 2 10 0 8 0 1191.5 11255.81020 0.00190 11255.8083 44.2443 1957.56 3. 5 2 3 4 2 2 10 0 8 0 1999.1 11255.77690 -0.00119 11255.7781 74.2332 5510.57 4. 5 2 3 4 2 2 10 0 8 0 2801.5 11255.73350 0.00053 11255.7330 104.0290 10822.03 5. 5 2 3 4 2 2 10 0 8 0 3202.5 0.00000 -11255.70479-- 11255.7048 118.9194 14141.83 6. 5 2 3 4 2 2 10 0 8 0 4001.4 11255.63200 -0.00552 11255.6375 148.5852 22077.57 7. 5 2 3 4 2 2 10 0 8 0 5202.7 11255.50870 0.00011 11255.5086 193.1935 37323.71 8. 5 2 3 4 2 2 10 0 8 0 6004.2 11255.40300 -0.00117 11255.4042 222.9558 49709.29 9. 5 2 3 4 2 2 10 2 8 2 1999.1 11255.84060 0.00115 11255.8394 74.2332 5510.57 10. 5 2 3 4 2 2 10 2 8 2 2412.3 11255.87370 0.00134 11255.8724 89.5767 8023.98 11. 5 2 3 4 2 2 10 2 8 2 2816.7 11255.90840 -0.00319 11255.9116 104.5934 10939.78 12. 5 2 3 4 2 2 10 2 8 2 3213.6 11255.95520 -0.00001 11255.9552 119.3316 14240.03 13. 5 2 3 4 2 2 10 2 8 2 4001.4 11256.05160 -0.00156 11256.0532 148.5852 22077.57 14. 5 2 3 4 2 2 10 2 8 2 5202.7 11256.22760 0.00060 11256.2270 193.1935 37323.71 15. 5 2 3 4 2 2 10 2 8 2 6004.2 11256.35960 -0.00005 11256.3597 222.9558 49709.29 16. 5 2 3 4 2 2 10 4 8 4 1191.5 11255.76410 0.00011 11255.7640 44.2443 1957.56 17. 5 2 3 4 2 2 10 4 8 4 1999.1 11255.75010 -0.00118 11255.7513 74.2332 5510.57 18. 5 2 3 4 2 2 10 4 8 4 2412.1 11255.74230 -0.00326 11255.7456 89.5693 8022.65 19. 5 2 3 4 2 2 10 4 8 4 3202.5 0.00000 -11255.72090-- 11255.7209 118.9194 14141.83 20. 5 2 3 4 2 2 10 4 8 4 4001.4 11255.67190 -0.00133 11255.6732 148.5852 22077.57 21. 5 2 3 4 2 2 10 4 8 4 5202.7 11255.55950 -0.00219 11255.5617 193.1935 37323.71 22. 5 2 3 4 2 2 10 4 8 4 6004.2 11255.46370 -0.00040 11255.4641 222.9558 49709.29 23. 5 2 3 4 2 2 12 0 10 0 0.0 11255.97910 0.00235 11255.9767 0.0000 0.00 24. 5 2 3 4 2 2 12 0 10 0 1191.5 11255.98570 -0.00221 11255.9879 44.2443 1957.56 25. 5 2 3 4 2 2 12 0 10 0 2001.7 11256.02440 0.00134 11256.0231 74.3297 5524.91 26. 5 2 3 4 2 2 12 0 10 0 2412.3 11256.05240 0.00299 11256.0494 89.5767 8023.98 27. 5 2 3 4 2 2 12 0 10 0 2796.1 11256.08060 0.00211 11256.0785 103.8284 10780.35 28. 5 2 3 4 2 2 12 0 10 0 3213.6 11256.11490 0.00025 11256.1146 119.3316 14240.03 29. 5 2 3 4 2 2 12 0 10 0 4001.4 11256.19870 0.00349 11256.1952 148.5852 22077.57 30. 5 2 3 4 2 2 12 0 10 0 5202.7 11256.35090 0.00211 11256.3488 193.1935 37323.71 31. 5 2 3 4 2 2 12 0 10 0 6004.2 11256.47110 -0.00103 11256.4721 222.9558 49709.29 32. 5 2 3 4 2 2 12 2 10 2 1191.5 11255.95560 -0.00158 11255.9572 44.2443 1957.56 33. 5 2 3 4 2 2 12 2 10 2 1999.1 11255.92670 0.00096 11255.9257 74.2332 5510.57 34. 5 2 3 4 2 2 12 2 10 2 2412.3 11255.90300 -0.00186 11255.9049 89.5767 8023.98 35. 5 2 3 4 2 2 12 2 10 2 2801.5 11255.88290 0.00099 11255.8819 104.0290 10822.03 36. 5 2 3 4 2 2 12 2 10 2 3202.5 11255.85400 -0.00072 11255.8547 118.9194 14141.83 37. 5 2 3 4 2 2 12 2 10 2 4001.4 11255.79360 0.00428 11255.7893 148.5852 22077.57 38. 5 2 3 4 2 2 12 2 10 2 5202.7 11255.66300 0.00064 11255.6624 193.1935 37323.71 39. 5 2 3 4 2 2 12 2 10 2 6004.2 11255.56010 0.00144 11255.5587 222.9558 49709.29 40. 5 2 3 4 2 2 12 4 10 4 1191.5 11255.86740 0.00195 11255.8655 44.2443 1957.56 41. 5 2 3 4 2 2 12 4 10 4 2001.7 11255.63400 0.00055 11255.6335 74.3297 5524.91 42. 5 2 3 4 2 2 12 4 10 4 2409.2 11255.47210 -0.00082 11255.4729 89.4616 8003.37 43. 5 2 3 4 2 2 12 4 10 4 2816.7 11255.28670 0.00250 11255.2842 104.5934 10939.78 44. 5 2 3 4 2 2 12 4 10 4 3213.8 11255.07590 0.00255 11255.0733 119.3390 14241.80 45. 5 2 3 4 2 2 8 0 6 0 2001.7 11255.95980 0.00024 11255.9596 74.3297 5524.91 46. 5 2 3 4 2 2 8 0 6 0 2412.3 11255.93180 -0.00484 11255.9366 89.5767 8023.98 47. 5 2 3 4 2 2 8 0 6 0 2803.2 11255.91110 0.00024 11255.9109 104.0921 10835.16 48. 5 2 3 4 2 2 8 0 6 0 3202.5 11255.88330 0.00244 11255.8809 118.9194 14141.83 49. 5 2 3 4 2 2 8 2 6 2 1191.5 11255.91040 -0.00328 11255.9137 44.2443 1957.56 50. 5 2 3 4 2 2 8 2 6 2 2001.7 11255.69390 0.00328 11255.6906 74.3297 5524.91 51. 5 2 3 4 2 2 8 2 6 2 2409.2 11255.52430 -0.00037 11255.5247 89.4616 8003.37 52. 5 2 3 4 2 2 8 2 6 2 2796.1 11255.33510 -0.00255 11255.3377 103.8284 10780.35 53. 5 2 3 4 2 2 8 2 6 2 3213.8 11255.10500 -0.00066 11255.1057 119.3390 14241.80 Standard deviation = 0.002119 ITERATION NO = 2 CONSTANTS, deviations and changes: Mu.a = 2.360173471 +- 0.001064869 -0.000000017 Mu.b = 0.905103501 +- 0.001256596 -0.000000493 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. 5 2 3 4 2 2 10 0 8 0 0.0 11255.82500 0.00004 11255.8250 0.0000 0.00 2. 5 2 3 4 2 2 10 0 8 0 1191.5 11255.81020 0.00190 11255.8083 44.2443 1957.56 3. 5 2 3 4 2 2 10 0 8 0 1999.1 11255.77690 -0.00119 11255.7781 74.2332 5510.57 4. 5 2 3 4 2 2 10 0 8 0 2801.5 11255.73350 0.00053 11255.7330 104.0290 10822.03 5. 5 2 3 4 2 2 10 0 8 0 3202.5 0.00000 -11255.70479-- 11255.7048 118.9194 14141.83 6. 5 2 3 4 2 2 10 0 8 0 4001.4 11255.63200 -0.00552 11255.6375 148.5852 22077.57 7. 5 2 3 4 2 2 10 0 8 0 5202.7 11255.50870 0.00011 11255.5086 193.1935 37323.71 8. 5 2 3 4 2 2 10 0 8 0 6004.2 11255.40300 -0.00117 11255.4042 222.9558 49709.29 9. 5 2 3 4 2 2 10 2 8 2 1999.1 11255.84060 0.00115 11255.8394 74.2332 5510.57 10. 5 2 3 4 2 2 10 2 8 2 2412.3 11255.87370 0.00134 11255.8724 89.5767 8023.98 11. 5 2 3 4 2 2 10 2 8 2 2816.7 11255.90840 -0.00319 11255.9116 104.5934 10939.78 12. 5 2 3 4 2 2 10 2 8 2 3213.6 11255.95520 -0.00001 11255.9552 119.3316 14240.03 13. 5 2 3 4 2 2 10 2 8 2 4001.4 11256.05160 -0.00156 11256.0532 148.5852 22077.57 14. 5 2 3 4 2 2 10 2 8 2 5202.7 11256.22760 0.00060 11256.2270 193.1935 37323.71 15. 5 2 3 4 2 2 10 2 8 2 6004.2 11256.35960 -0.00005 11256.3597 222.9558 49709.29 16. 5 2 3 4 2 2 10 4 8 4 1191.5 11255.76410 0.00011 11255.7640 44.2443 1957.56 17. 5 2 3 4 2 2 10 4 8 4 1999.1 11255.75010 -0.00118 11255.7513 74.2332 5510.57 18. 5 2 3 4 2 2 10 4 8 4 2412.1 11255.74230 -0.00326 11255.7456 89.5693 8022.65 19. 5 2 3 4 2 2 10 4 8 4 3202.5 0.00000 -11255.72090-- 11255.7209 118.9194 14141.83 20. 5 2 3 4 2 2 10 4 8 4 4001.4 11255.67190 -0.00132 11255.6732 148.5852 22077.57 21. 5 2 3 4 2 2 10 4 8 4 5202.7 11255.55950 -0.00219 11255.5617 193.1935 37323.71 22. 5 2 3 4 2 2 10 4 8 4 6004.2 11255.46370 -0.00040 11255.4641 222.9558 49709.29 23. 5 2 3 4 2 2 12 0 10 0 0.0 11255.97910 0.00235 11255.9767 0.0000 0.00 24. 5 2 3 4 2 2 12 0 10 0 1191.5 11255.98570 -0.00221 11255.9879 44.2443 1957.56 25. 5 2 3 4 2 2 12 0 10 0 2001.7 11256.02440 0.00134 11256.0231 74.3297 5524.91 26. 5 2 3 4 2 2 12 0 10 0 2412.3 11256.05240 0.00299 11256.0494 89.5767 8023.98 27. 5 2 3 4 2 2 12 0 10 0 2796.1 11256.08060 0.00211 11256.0785 103.8284 10780.35 28. 5 2 3 4 2 2 12 0 10 0 3213.6 11256.11490 0.00026 11256.1146 119.3316 14240.03 29. 5 2 3 4 2 2 12 0 10 0 4001.4 11256.19870 0.00349 11256.1952 148.5852 22077.57 30. 5 2 3 4 2 2 12 0 10 0 5202.7 11256.35090 0.00211 11256.3488 193.1935 37323.71 31. 5 2 3 4 2 2 12 0 10 0 6004.2 11256.47110 -0.00103 11256.4721 222.9558 49709.29 32. 5 2 3 4 2 2 12 2 10 2 1191.5 11255.95560 -0.00158 11255.9572 44.2443 1957.56 33. 5 2 3 4 2 2 12 2 10 2 1999.1 11255.92670 0.00096 11255.9257 74.2332 5510.57 34. 5 2 3 4 2 2 12 2 10 2 2412.3 11255.90300 -0.00186 11255.9049 89.5767 8023.98 35. 5 2 3 4 2 2 12 2 10 2 2801.5 11255.88290 0.00099 11255.8819 104.0290 10822.03 36. 5 2 3 4 2 2 12 2 10 2 3202.5 11255.85400 -0.00072 11255.8547 118.9194 14141.83 37. 5 2 3 4 2 2 12 2 10 2 4001.4 11255.79360 0.00428 11255.7893 148.5852 22077.57 38. 5 2 3 4 2 2 12 2 10 2 5202.7 11255.66300 0.00064 11255.6624 193.1935 37323.71 39. 5 2 3 4 2 2 12 2 10 2 6004.2 11255.56010 0.00144 11255.5587 222.9558 49709.29 40. 5 2 3 4 2 2 12 4 10 4 1191.5 11255.86740 0.00195 11255.8655 44.2443 1957.56 41. 5 2 3 4 2 2 12 4 10 4 2001.7 11255.63400 0.00055 11255.6335 74.3297 5524.91 42. 5 2 3 4 2 2 12 4 10 4 2409.2 11255.47210 -0.00082 11255.4729 89.4616 8003.37 43. 5 2 3 4 2 2 12 4 10 4 2816.7 11255.28670 0.00250 11255.2842 104.5934 10939.78 44. 5 2 3 4 2 2 12 4 10 4 3213.8 11255.07590 0.00255 11255.0733 119.3390 14241.80 45. 5 2 3 4 2 2 8 0 6 0 2001.7 11255.95980 0.00024 11255.9596 74.3297 5524.91 46. 5 2 3 4 2 2 8 0 6 0 2412.3 11255.93180 -0.00484 11255.9366 89.5767 8023.98 47. 5 2 3 4 2 2 8 0 6 0 2803.2 11255.91110 0.00024 11255.9109 104.0921 10835.16 48. 5 2 3 4 2 2 8 0 6 0 3202.5 11255.88330 0.00244 11255.8809 118.9194 14141.83 49. 5 2 3 4 2 2 8 2 6 2 1191.5 11255.91040 -0.00328 11255.9137 44.2443 1957.56 50. 5 2 3 4 2 2 8 2 6 2 2001.7 11255.69390 0.00328 11255.6906 74.3297 5524.91 51. 5 2 3 4 2 2 8 2 6 2 2409.2 11255.52430 -0.00037 11255.5247 89.4616 8003.37 52. 5 2 3 4 2 2 8 2 6 2 2796.1 11255.33510 -0.00255 11255.3377 103.8284 10780.35 53. 5 2 3 4 2 2 8 2 6 2 3213.8 11255.10500 -0.00066 11255.1057 119.3390 14241.80 Standard deviation = 0.002119 ITERATION NO = 3 CONSTANTS, deviations and changes: Mu.a = 2.360173471 +- 0.001064869 0.000000000 Mu.b = 0.905103501 +- 0.001256597 0.000000000 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 3199.0002 1:Xab /MHz 2.81 B /MHz 1237.931586 1:XJ.a/kHz 0. C /MHz 892.753595 1:XK.a/kHz 0. DJ /kHz 0.0188548 1:XJbc/kHz 0. DJK /kHz 0.047004 1:Ma /MHz 0. DK /kHz 0.1572 1:Mb-c/MHz 0. dJ /kHz 0.0054543 1:Tr /MHz 0. dK /kHz 0.061465 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 2.3601(10) hK / Hz 0. Mu.b /D 0.9051(12) LKKJ /mHz 0. Mu.c /D 0. 1:Xa /MHz -3.5114 d /cm 26.93 1:Xb-c/MHz -3.25056 k /cm 0. 1:X.bb /MHz 0.130420000000 1:X.cc /MHz 3.380980000000 CORRELATION COEFFICIENTS: Mu.a Mu.b Mu.a 1.0000 Mu.b 0.4378 1.0000 ------------------------------------------------------------------------------