Urocanic Acid (conformer I = conformer A), 1-D Thu Jan 24 19:59:19 2019 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= 1: 7 0 7 8 9 6 0 6 7 8 7469.6760 0.0123 0.010 2: 7 1 6 8 9 6 1 5 7 8 7697.7750 -0.0051 0.010 3: 8 0 8 9 10 7 0 7 8 9 8525.3920 0.0061 0.010 4: 8 1 7 9 10 7 1 6 8 9 8794.3620 0.0080 0.010 5/ 8 1 8 9 10 7 1 7 8 9 8329.8620 -0.0402 0.010 6: 8 2 6 9 10 7 2 5 8 9 8615.0460 0.0123 0.010 7: 8 2 7 9 10 7 2 6 8 9 8566.6850 0.0295 0.010 8: 9 0 9 10 11 8 0 8 9 10 9576.7570 -0.0129 0.010 9: 9 1 8 10 11 8 1 7 9 10 9889.6180 0.0113 0.010 10: 9 2 7 10 11 8 2 6 9 10 9703.7110 -0.0078 0.010 11: 9 3 6 10 11 8 3 5 9 10 9656.0190 -0.0129 0.010 12: 10 1 9 11 12 9 1 8 10 11 10983.3250 -0.0006 0.010 13: 10 1 10 11 12 9 1 9 10 11 10404.4870 0.0008 0.010 14: 11 0 11 12 13 10 0 10 11 12 11665.2650 0.0028 0.010 15: 11 1 10 12 13 10 1 9 11 12 12075.2860 0.0047 0.010 16: 11 1 11 12 13 10 1 10 11 12 11440.0550 -0.0014 0.010 17: 11 2 9 12 13 10 2 8 11 12 11892.6220 0.0023 0.010 18: 11 2 10 12 13 10 2 9 11 12 11769.0340 0.0044 0.010 19: 11 3 8 12 13 10 3 7 11 12 11808.4690 -0.0114 0.010 20: 11 3 9 12 13 10 3 8 11 12 11803.8290 0.0037 0.010 21: 11 5 6 12 13 10 5 5 11 12 11795.3400 0.0047 0.010 22: 12 0 12 13 14 11 0 11 12 13 12702.0540 0.0085 0.010 23: 12 1 11 13 14 11 1 10 12 13 13165.2220 -0.0034 0.010 24: 12 1 12 13 14 11 1 11 12 13 12474.4000 0.0000 0.010 25: 12 2 10 13 14 11 2 9 12 13 12992.9470 -0.0081 0.010 26: 12 2 11 13 14 11 2 10 12 13 12834.4910 -0.0035 0.010 27: 12 3 9 13 14 11 3 8 12 13 12886.4310 0.0050 0.010 28: 12 3 10 13 14 11 3 9 12 13 12879.2040 0.0033 0.010 29/ 12 4 8 13 14 11 4 7 12 13 12872.9810 -0.0341 0.010 30: 12 4 9 13 14 11 4 8 12 13 12872.8850 -0.0090 0.010 31: 13 0 13 14 15 12 0 12 13 14 13733.8820 0.0022 0.010 32: 13 1 12 14 15 12 1 11 13 14 14252.8960 0.0052 0.010 33: 13 1 13 14 15 12 1 12 13 14 13507.4800 0.0033 0.010 34: 13 2 12 14 15 12 2 11 13 14 13898.8170 0.0078 0.010 35: 13 3 10 14 15 12 3 9 13 14 13965.7760 0.0042 0.010 36: 13 3 11 14 15 12 3 10 13 14 13954.9720 0.0069 0.010 37: 13 5 8 14 15 12 5 7 13 14 13942.4500 -0.0041 0.010 38: 14 0 14 15 16 13 0 13 14 15 14760.9750 -0.0046 0.010 39: 14 1 13 15 16 13 1 12 14 15 15337.9910 0.0014 0.010 40: 14 1 14 15 16 13 1 13 14 15 14539.2550 -0.0059 0.010 41: 14 2 12 15 16 13 2 11 14 15 15204.5820 0.0006 0.010 42: 14 2 13 15 16 13 2 12 14 15 14961.8840 -0.0002 0.010 43: 14 3 11 15 16 13 3 10 14 15 15046.7380 0.0064 0.010 44: 14 3 12 15 16 13 3 11 14 15 15031.0750 0.0043 0.010 45: 15 0 15 16 17 14 0 14 15 16 15783.7110 0.0041 0.010 46: 15 1 14 16 17 14 1 13 15 16 16420.2050 -0.0098 0.010 47: 15 1 15 16 17 14 1 14 15 16 15569.7490 0.0062 0.010 48: 15 2 13 16 17 14 2 12 15 16 16315.0770 0.0022 0.010 49: 15 2 14 16 17 14 2 13 15 16 16023.6380 0.0022 0.010 50: 15 3 12 16 17 14 3 11 15 16 16129.5330 -0.0063 0.010 51: 15 3 13 16 17 14 3 12 15 16 16107.4670 0.0124 0.010 52: 15 4 11 16 17 14 4 10 15 16 16099.3390 -0.0077 0.010 53: 15 5 10 16 17 14 5 9 15 16 16090.8300 0.0031 0.010 54: 16 0 16 17 18 15 0 15 16 17 16802.5410 -0.0048 0.010 55: 16 1 15 17 18 15 1 14 16 17 17499.2360 -0.0055 0.010 56: 16 1 16 17 18 15 1 15 16 17 16598.9340 0.0077 0.010 57: 16 2 14 17 18 15 2 13 16 17 17427.9170 -0.0118 0.010 58: 16 2 15 17 18 15 2 14 16 17 17083.9680 0.0003 0.010 59: 16 3 13 17 18 15 3 12 16 17 17214.4430 -0.0023 0.010 60: 16 3 14 17 18 15 3 13 16 17 17184.0450 0.0058 0.010 61: 16 4 12 17 18 15 4 11 16 17 17176.0240 0.0188 0.010 62: 16 4 13 17 18 15 4 12 16 17 17175.0580 -0.0038 0.010 63: 16 5 11 17 18 15 5 10 16 17 17165.5520 0.0058 0.010 64: 17 0 17 18 19 16 0 16 17 18 17818.0590 -0.0087 0.010 65: 17 1 17 18 19 16 1 16 17 18 17626.8380 0.0085 0.010 66: 17 2 16 18 19 16 2 15 17 18 18142.8110 -0.0117 0.010 67: 17 3 15 18 19 16 3 14 17 18 18260.7330 -0.0007 0.010 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A / /MHz 4898.141(87) 1 20000 B / /MHz 564.94733(22) 2 30000 C / /MHz 506.77629(25) 3 1100 DJK / /kHz 0.0216(77) 4 200 DJ / /kHz 0.00797(39) 5 110010000 (1 N-14) /MHz [ 1.982] 6 110040000 (1 N-14) /MHz [ 1.009] 7 110610000 (1 N-14) /MHz [ 0.032] 8 220010000 (3 N-14) /MHz [-0.201] 9 220040000 (3 N-14) /MHz [-1.182] 10 220610000 (3 N-14) /MHz [-2.934] 11 MICROWAVE AVG = 0.000020 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.010109 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 1.01093 1.01093 distinct frequency lines in fit: 67 distinct parameters of fit: 5 MICROWAVE lines fitted lines lines RMS RMS ERROR J range Ka range freq. range total dv=0 dv.ne.0 UNFITTD e>900 v"= 7 2 0 2 0 0 0.009415 0.94154 6 7 0 1 7470 7698 v"= 8 5 0 5 0 0 0.023404 2.34042 7 8 0 2 8330 8794 v"= 9 4 0 4 0 0 0.011417 1.14165 8 9 0 3 9577 9890 v"=10 2 0 2 0 0 0.000707 0.07071 9 10 1 1 10404 10983 v"=11 8 0 8 0 0 0.005271 0.52711 10 11 0 5 11440 12075 v"=12 9 0 9 0 0 0.012655 1.26551 11 12 0 4 12474 13165 v"=13 7 0 7 0 0 0.005150 0.51502 12 13 0 5 13507 14253 v"=14 7 0 7 0 0 0.004102 0.41019 13 14 0 3 14539 15338 v"=15 9 0 9 0 0 0.006858 0.68582 14 15 0 5 15570 16420 v"=16 10 0 10 0 0 0.008321 0.83208 15 16 0 5 16599 17499 v"=17 4 0 4 0 0 0.008446 0.84457 16 17 0 3 17627 18261 -------------------------------------------------------------------------------------------- total: 67 0 67 0 0 0.010079 1.00792 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A / /MHz 4898.141(91) 1 20000 B / /MHz 564.94733(24) 2 30000 C / /MHz 506.77630(26) 3 1100 DJK / /kHz 0.0216(80) 4 200 DJ / /kHz 0.00797(40) 5 110010000 (1 N-14) /MHz [ 1.982] 6 110040000 (1 N-14) /MHz [ 1.009] 7 110610000 (1 N-14) /MHz [ 0.032] 8 220010000 (3 N-14) /MHz [-0.201] 9 220040000 (3 N-14) /MHz [-1.182] 10 220610000 (3 N-14) /MHz [-2.934] 11 ------------------------------------------------------------------------------------------ Worst fitted constants, with greater than 20% uncertainty: % 1100 DJK / /kHz 0.0216(80) 4 37.5 ------------------------------------------------------------------------------------------ CORRELATION COEFFICIENTS, C.ij: A / B / C / -DJK / -DJ / A / 1.0000 B / 0.4275 1.0000 C / -0.5206 -0.1240 1.0000 -DJK / 0.3012 -0.1538 -0.0765 1.0000 -DJ / -0.0431 -0.5203 -0.6575 -0.1756 1.0000 Mean value of |C.ij|, i.ne.j = 0.3000 Mean value of C.ij, i.ne.j = -0.1543 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 5: -4.0 29: -3.4 7: 2.9 61: 1.9 11: -1.3 8: -1.3 51: 1.2 1: 1.2 6: 1.2 57: -1.2 66: -1.2 19: -1.1 9: 1.1 46: -1.0 30: -0.9 64: -0.9 22: 0.9 65: 0.9 25: -0.8 4: 0.8 34: 0.8 10: -0.8 56: 0.8 52: -0.8 36: 0.7 43: 0.6 50: -0.6 47: 0.6 3: 0.6 40: -0.6 60: 0.6 63: 0.6 55: -0.5 32: 0.5 2: -0.5 27: 0.5 54: -0.5 15: 0.5 21: 0.5 38: -0.5 18: 0.4 44: 0.4 35: 0.4 37: -0.4 45: 0.4 62: -0.4 20: 0.4 26: -0.3 23: -0.3 28: 0.3 5/ 8 1 8 9 10 7 1 7 8 9 8329.8620 -0.0402 0.010 29/ 12 4 8 13 14 11 4 7 12 13 12872.9810 -0.0341 0.010 7: 8 2 7 9 10 7 2 6 8 9 8566.6850 0.0295 0.010 61: 16 4 12 17 18 15 4 11 16 17 17176.0240 0.0188 0.010 11: 9 3 6 10 11 8 3 5 9 10 9656.0190 -0.0129 0.010 8: 9 0 9 10 11 8 0 8 9 10 9576.7570 -0.0129 0.010 51: 15 3 13 16 17 14 3 12 15 16 16107.4670 0.0124 0.010 1: 7 0 7 8 9 6 0 6 7 8 7469.6760 0.0123 0.010 6: 8 2 6 9 10 7 2 5 8 9 8615.0460 0.0123 0.010 57: 16 2 14 17 18 15 2 13 16 17 17427.9170 -0.0118 0.010 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM