____________________________________________________________________________ | | | QSTARK - Fully diagonalizing fit of Stark shifts in a rotor | | with zero or one quadrupolar nuclei | |____________________________________________________________________________| version 4.X.2017 Zbigniew KISIEL ------------------------------------------------------------------------------ tertiary butyl 81.bromide (Legon constants) ------------------------------------------------------------------------------ Calculation for J and F exceeding the value in data by at least 1 The fit will be made to TRANSITION FREQUENCIES 31 Lines read in 31 Lines fitted ---> 31 field free and 0 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. 2 0 2 1 0 1 7 1 5 1 0.0 8104.51350 -0.00026 8104.5138 0.0000 0.00 2. 2 0 2 1 0 1 3 1 3 1 0.0 8029.09100 0.00053 8029.0905 0.0000 0.00 3. 2 0 2 1 0 1 5 1 3 1 0.0 8104.34260 -0.00089 8104.3435 0.0000 0.00 4. 2 0 2 1 0 1 1 1 1 1 0.0 8113.49100 0.00277 8113.4882 0.0000 0.00 5. 2 0 2 1 0 1 5 1 5 1 0.0 8211.59150 -0.00050 8211.5920 0.0000 0.00 6. 2 0 2 1 0 1 3 1 1 1 0.0 8221.36360 0.00029 8221.3633 0.0000 0.00 7. 2 1 1 1 1 0 3 1 1 1 0.0 8061.55580 0.00224 8061.5536 0.0000 0.00 8. 2 1 1 1 1 0 5 1 5 1 0.0 8142.06210 -0.00089 8142.0630 0.0000 0.00 9. 2 1 1 1 1 0 7 1 5 1 0.0 8087.88460 0.00073 8087.8839 0.0000 0.00 10. 2 1 1 1 1 0 3 1 3 1 0.0 8157.68570 -0.00021 8157.6859 0.0000 0.00 11. 2 1 1 1 1 0 5 1 3 1 0.0 8195.65240 0.00023 8195.6522 0.0000 0.00 12. 3 0 3 2 0 2 7 1 5 1 0.0 12165.16860 0.00223 12165.1664 0.0000 0.00 13. 3 0 3 2 0 2 9 1 7 1 0.0 12165.24020 0.00067 12165.2395 0.0000 0.00 14. 3 0 3 2 0 2 3 1 1 1 0.0 12191.81180 -0.00157 12191.8134 0.0000 0.00 15. 3 0 3 2 0 2 5 1 3 1 0.0 12191.21530 0.00036 12191.2149 0.0000 0.00 16. 3 0 3 2 0 2 3 1 3 1 0.0 12083.93820 -0.00009 12083.9383 0.0000 0.00 17. 3 0 3 2 0 2 5 1 5 1 0.0 12115.96230 0.00039 12115.9619 0.0000 0.00 18. 3 0 3 2 0 2 7 1 7 1 0.0 12272.24540 0.00079 12272.2446 0.0000 0.00 19. 3 1 2 2 1 1 9 1 7 1 0.0 12158.93950 -0.00130 12158.9408 0.0000 0.00 20. 3 1 2 2 1 1 7 1 5 1 0.0 12185.29980 0.00029 12185.2995 0.0000 0.00 21. 3 1 2 2 1 1 5 1 3 1 0.0 12186.11240 0.00090 12186.1115 0.0000 0.00 22. 3 1 2 2 1 1 3 1 3 1 0.0 12106.11100 -0.00048 12106.1115 0.0000 0.00 23. 3 1 2 2 1 1 5 1 5 1 0.0 12148.14520 -0.00004 12148.1452 0.0000 0.00 24. 3 1 2 2 1 1 7 1 7 1 0.0 12239.47960 0.00097 12239.4786 0.0000 0.00 25. 3 2 1 2 2 0 3 1 1 1 0.0 12064.21010 0.00136 12064.2087 0.0000 0.00 26. 3 2 1 2 2 0 7 1 7 1 0.0 12140.62970 -0.00092 12140.6306 0.0000 0.00 27. 3 2 1 2 2 0 3 1 3 1 0.0 12172.07280 0.00014 12172.0727 0.0000 0.00 28. 3 2 1 2 2 0 5 1 5 1 0.0 12246.68280 0.00039 12246.6824 0.0000 0.00 29. 3 2 1 2 2 0 9 1 7 1 0.0 12139.84860 0.00288 12139.8457 0.0000 0.00 30. 3 2 1 2 2 0 7 1 5 1 0.0 12247.25420 0.00201 12247.2522 0.0000 0.00 31. 3 2 1 2 2 0 5 1 3 1 0.0 12170.90480 0.00224 12170.9026 0.0000 0.00 Standard deviation = 0.001291 ITERATION NO = 1 CONSTANTS, deviations and changes: I1: X.aa = 427.708755468 +- 0.001761035 -0.000244532 I1: Trace(M) = -0.011083606 +- 0.000246776 0.000176394 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. 2 0 2 1 0 1 7 1 5 1 0.0 8104.51350 -0.00013 8104.5136 0.0000 0.00 2. 2 0 2 1 0 1 3 1 3 1 0.0 8029.09100 0.00031 8029.0907 0.0000 0.00 3. 2 0 2 1 0 1 5 1 3 1 0.0 8104.34260 -0.00085 8104.3435 0.0000 0.00 4. 2 0 2 1 0 1 1 1 1 1 0.0 8113.49100 0.00259 8113.4884 0.0000 0.00 5. 2 0 2 1 0 1 5 1 5 1 0.0 8211.59150 -0.00062 8211.5921 0.0000 0.00 6. 2 0 2 1 0 1 3 1 1 1 0.0 8221.36360 0.00030 8221.3633 0.0000 0.00 7. 2 1 1 1 1 0 3 1 1 1 0.0 8061.55580 0.00210 8061.5537 0.0000 0.00 8. 2 1 1 1 1 0 5 1 5 1 0.0 8142.06210 -0.00098 8142.0631 0.0000 0.00 9. 2 1 1 1 1 0 7 1 5 1 0.0 8087.88460 0.00087 8087.8837 0.0000 0.00 10. 2 1 1 1 1 0 3 1 3 1 0.0 8157.68570 -0.00036 8157.6861 0.0000 0.00 11. 2 1 1 1 1 0 5 1 3 1 0.0 8195.65240 0.00028 8195.6521 0.0000 0.00 12. 3 0 3 2 0 2 7 1 5 1 0.0 12165.16860 0.00227 12165.1663 0.0000 0.00 13. 3 0 3 2 0 2 9 1 7 1 0.0 12165.24020 0.00080 12165.2394 0.0000 0.00 14. 3 0 3 2 0 2 3 1 1 1 0.0 12191.81180 -0.00169 12191.8135 0.0000 0.00 15. 3 0 3 2 0 2 5 1 3 1 0.0 12191.21530 0.00033 12191.2150 0.0000 0.00 16. 3 0 3 2 0 2 3 1 3 1 0.0 12083.93820 -0.00040 12083.9386 0.0000 0.00 17. 3 0 3 2 0 2 5 1 5 1 0.0 12115.96230 0.00009 12115.9622 0.0000 0.00 18. 3 0 3 2 0 2 7 1 7 1 0.0 12272.24540 0.00059 12272.2448 0.0000 0.00 19. 3 1 2 2 1 1 9 1 7 1 0.0 12158.93950 -0.00117 12158.9407 0.0000 0.00 20. 3 1 2 2 1 1 7 1 5 1 0.0 12185.29980 0.00034 12185.2995 0.0000 0.00 21. 3 1 2 2 1 1 5 1 3 1 0.0 12186.11240 0.00084 12186.1116 0.0000 0.00 22. 3 1 2 2 1 1 3 1 3 1 0.0 12106.11100 -0.00078 12106.1118 0.0000 0.00 23. 3 1 2 2 1 1 5 1 5 1 0.0 12148.14520 -0.00030 12148.1455 0.0000 0.00 24. 3 1 2 2 1 1 7 1 7 1 0.0 12239.47960 0.00079 12239.4788 0.0000 0.00 25. 3 2 1 2 2 0 3 1 1 1 0.0 12064.21010 0.00108 12064.2090 0.0000 0.00 26. 3 2 1 2 2 0 7 1 7 1 0.0 12140.62970 -0.00103 12140.6307 0.0000 0.00 27. 3 2 1 2 2 0 3 1 3 1 0.0 12172.07280 -0.00012 12172.0729 0.0000 0.00 28. 3 2 1 2 2 0 5 1 5 1 0.0 12246.68280 0.00024 12246.6826 0.0000 0.00 29. 3 2 1 2 2 0 9 1 7 1 0.0 12139.84860 0.00304 12139.8456 0.0000 0.00 30. 3 2 1 2 2 0 7 1 5 1 0.0 12247.25420 0.00207 12247.2521 0.0000 0.00 31. 3 2 1 2 2 0 5 1 3 1 0.0 12170.90480 0.00212 12170.9027 0.0000 0.00 Standard deviation = 0.001279 ITERATION NO = 2 CONSTANTS, deviations and changes: I1: X.aa = 427.708755468 +- 0.001744904 0.000000000 I1: Trace(M) = -0.011083606 +- 0.000244515 0.000000000 FINAL RESULTS OF LEAST SQUARES FITTING PROCEDURE ================================================ FITTED CONSTANTS: A /MHz 4519. 1:Xab /MHz 0. B /MHz 2028.37721 1:XJ.a/kHz 0. C /MHz 0. 1:XK.a/kHz 0. DJ /kHz 0.292078 1:XJbc/kHz 0. DJK /kHz 0.88085 1:Ma /MHz 0. DK /kHz 0. 1:Mb-c/MHz 0. dJ /kHz 0. 1:Tr /MHz -0.01108(24) dK /kHz 0. 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 2.257 hK / Hz 0. Mu.b /D 0. LKKJ /mHz 0. Mu.c /D 0. 1:Xa /MHz 427.7087(17) d /cm 26.96 1:Xb-c/MHz 0. k /cm 0. 1:X.bb /MHz -213.854377734083 1:X.cc /MHz -213.854377734083 CORRELATION COEFFICIENTS: 1:Xa 1:Tr 1:Xa 1.0000 1:Tr -0.0069 1.0000 ------------------------------------------------------------------------------