Urocanic Acid (conformer II = conformer B), 1-D, 10-DThu Jan 24 20:03:56 2019 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= 1: 7 1 6 8 9 6 1 5 7 8 7634.8310 0.0024 0.010 2: 7 1 7 8 9 6 1 6 7 8 7227.3190 -0.0099 0.010 3: 7 2 6 8 9 6 2 5 7 8 7434.2520 -0.0103 0.010 4: 9 1 9 10 11 8 1 8 9 10 9285.6760 -0.0048 0.010 5: 10 0 10 11 12 9 0 9 10 11 10531.0650 0.0099 0.010 6: 10 1 9 11 12 9 1 8 10 11 10893.0370 0.0011 0.010 7: 10 1 10 11 12 9 1 9 10 11 10313.2180 0.0042 0.010 8: 10 3 8 11 12 9 3 7 10 11 10638.9320 0.0085 0.010 9: 11 1 10 12 13 10 1 9 11 12 11975.7940 0.0067 0.010 10: 11 2 9 12 13 10 2 8 11 12 11795.7620 0.0008 0.010 11: 11 2 10 12 13 10 2 9 11 12 11669.3150 -0.0001 0.010 12: 11 3 8 12 13 10 3 7 11 12 11709.8000 0.0048 0.010 0.0048 0.50 13: 11 3 8 12 13 10 3 7 11 12 11709.8000 0.0048 0.010 0.0048 0.50 14: 11 3 9 12 13 10 3 8 11 12 11704.9250 0.0072 0.010 0.0072 0.50 15: 11 3 9 12 13 10 3 8 11 12 11704.9250 0.0072 0.010 0.0072 0.50 16: 11 5 6 12 13 10 5 5 11 12 11696.2500 -0.0207 0.010 17: 12 0 12 13 14 11 0 11 12 13 12590.2150 -0.0086 0.010 18: 12 1 11 13 14 11 1 10 12 13 13056.4710 0.0027 0.010 19: 12 2 10 13 14 11 2 9 12 13 12887.6420 0.0064 0.010 20: 12 2 11 13 14 11 2 10 12 13 12725.6140 0.0071 0.010 21: 12 3 9 13 14 11 3 8 12 13 12778.9060 0.0004 0.010 22: 12 3 10 13 14 11 3 9 12 13 12771.3510 0.0147 0.010 23: 13 0 13 14 15 12 0 12 13 14 13612.2760 -0.0010 0.010 24: 13 1 12 14 15 12 1 11 13 14 14134.7950 -0.0070 0.010 25: 13 1 13 14 15 12 1 12 13 14 13388.4440 -0.0016 0.010 26: 13 2 11 14 15 12 2 10 13 14 13983.2840 0.0000 0.010 27: 13 2 12 14 15 12 2 11 13 14 13780.7160 -0.0046 0.010 28: 13 2 12 14 15 12 2 11 13 14 13780.7150 -0.0056 0.010 29: 13 3 10 14 15 12 3 9 13 14 13849.4570 -0.0060 0.010 -0.0061 0.50 30: 13 3 10 14 15 12 3 9 13 14 13849.4570 -0.0060 0.010 -0.0061 0.50 31: 13 3 11 14 15 12 3 10 13 14 13838.1480 0.0047 0.010 32: 13 3 11 14 15 12 3 10 13 14 13838.1470 0.0037 0.010 33: 13 4 9 14 15 12 4 8 13 14 13831.0340 0.0003 0.010 34: 13 4 9 14 15 12 4 8 13 14 13831.0350 0.0013 0.010 35: 13 4 10 14 15 12 4 9 13 14 13830.8020 -0.0012 0.010 -0.0012 0.50 36: 13 4 10 14 15 12 4 9 13 14 13830.8020 -0.0012 0.010 -0.0012 0.50 37: 13 5 8 14 15 12 5 7 13 14 13825.4450 0.0033 0.010 38: 13 5 8 14 15 12 5 7 13 14 13825.4490 0.0073 0.010 39: 14 0 14 15 16 13 0 13 14 15 14629.5560 -0.0224 0.010 40: 14 1 13 15 16 13 1 12 14 15 15210.4950 0.0039 0.010 41: 14 1 14 15 16 13 1 13 14 15 14410.9360 0.0000 0.010 42: 14 2 12 15 16 13 2 11 14 15 15082.3380 -0.0144 0.010 43: 14 2 13 15 16 13 2 12 14 15 14834.5710 0.0054 0.010 44: 14 3 11 15 16 13 3 10 14 15 14921.6910 0.0018 0.010 45: 14 3 12 15 16 13 3 11 14 15 14905.2980 0.0102 0.010 46: 14 4 10 15 16 13 4 9 14 15 14897.5420 0.0054 0.010 47: 14 4 11 15 16 13 4 10 14 15 14897.1490 0.0037 0.010 48: 14 5 9 15 16 13 5 8 14 15 14890.4910 -0.0053 0.010 49: 15 0 15 16 17 14 0 14 15 16 15642.5110 -0.0086 0.010 50: 15 1 14 16 17 14 1 13 15 16 16283.2190 0.0010 0.010 51: 15 1 15 16 17 14 1 14 15 16 15432.1140 0.0074 0.010 52: 15 2 13 16 17 14 2 12 15 16 16184.3350 0.0009 0.010 53: 15 2 14 16 17 14 2 13 15 16 15887.0630 0.0165 0.010 54: 15 3 12 16 17 14 3 11 15 16 15995.8140 -0.0131 0.010 55: 15 3 13 16 17 14 3 12 15 16 15972.6940 -0.0089 0.010 56: 15 5 10 16 17 14 5 9 15 16 15955.8980 0.0000 0.010 57: 16 0 16 17 18 15 0 15 16 17 16651.6170 0.0027 0.010 58: 16 2 14 17 18 15 2 13 16 17 17288.5810 -0.0131 0.010 59: 16 2 15 17 18 15 2 14 16 17 16938.1060 0.0027 0.010 60: 16 3 13 17 18 15 3 12 16 17 17072.1330 -0.0025 0.010 61: 16 3 14 17 18 15 3 13 16 17 17040.3000 -0.0071 0.010 62: 16 4 12 17 18 15 4 11 16 17 17032.3990 -0.0140 0.010 63: 16 4 13 17 18 15 4 12 16 17 17031.4060 0.0036 0.010 64: 16 5 11 17 18 15 5 10 16 17 17021.6610 -0.0118 0.010 65: 16 6 10 17 18 15 6 9 16 17 17016.3300 0.0140 0.010 66: 17 1 17 18 19 16 1 16 17 18 17470.5330 0.0045 0.010 67: 17 2 16 18 19 16 2 15 17 18 17987.6350 0.0125 0.010 68: 17 3 14 18 19 16 3 13 17 18 18150.9050 0.0164 0.010 69: 17 3 15 18 19 16 3 14 17 18 18108.0040 -0.0008 0.010 70: 17 4 13 18 19 16 4 12 17 18 18100.9150 0.0001 0.010 71: 17 4 14 18 19 16 4 13 17 18 18099.3570 -0.0061 0.010 72: 17 5 12 18 19 16 5 11 17 18 18087.8430 -0.0031 0.010 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A / /MHz 4804.910(93) 1 20000 B / /MHz 560.49304(25) 2 30000 C / /MHz 502.21005(28) 3 1100 DJK / /kHz 0.0172(56) 4 200 DJ / /kHz 0.00777(40) 5 110010000 (1 N-14) /MHz [ 1.973] 6 110040000 (1 N-14) /MHz [ 0.9266] 7 110610000 (1 N-14) /MHz [ 0.031] 8 220010000 (3 N-14) /MHz [-0.0206] 9 220040000 (3 N-14) /MHz [-1.0696] 10 220610000 (3 N-14) /MHz [-2.906] 11 MICROWAVE AVG = -0.000034 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.008148 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 0.81476 0.81476 distinct frequency lines in fit: 68 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 3 0 3 0 0 0.008364 0.83638 6 7 1 2 7227 7635 v"= 9 1 0 1 0 0 0.004800 0.48000 8 9 1 1 9286 9286 v"=10 4 0 4 0 0 0.006876 0.68759 9 10 0 3 10313 10893 v"=11 6 0 6 0 0 0.009570 0.95702 10 11 1 5 11669 11976 v"=12 6 0 6 0 0 0.008051 0.80506 11 12 0 3 12590 13056 v"=13 14 0 14 0 0 0.004185 0.41848 12 13 0 5 13388 14135 v"=14 10 0 10 0 0 0.009653 0.96525 13 14 0 5 14411 15210 v"=15 8 0 8 0 0 0.009039 0.90388 14 15 0 5 15432 16283 v"=16 9 0 9 0 0 0.009351 0.93515 15 16 0 6 16652 17289 v"=17 7 0 7 0 0 0.008392 0.83916 16 17 1 5 17471 18151 -------------------------------------------------------------------------------------------- total: 68 0 68 0 0 0.008109 0.81085 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A / /MHz 4804.910(78) 1 20000 B / /MHz 560.49304(21) 2 30000 C / /MHz 502.21006(24) 3 1100 DJK / /kHz 0.0172(47) 4 200 DJ / /kHz 0.00777(33) 5 110010000 (1 N-14) /MHz [ 1.973] 6 110040000 (1 N-14) /MHz [ 0.9266] 7 110610000 (1 N-14) /MHz [ 0.031] 8 220010000 (3 N-14) /MHz [-0.0206] 9 220040000 (3 N-14) /MHz [-1.0696] 10 220610000 (3 N-14) /MHz [-2.906] 11 ------------------------------------------------------------------------------------------ Worst fitted constants, with greater than 20% uncertainty: % 1100 DJK / /kHz 0.0172(47) 4 27.6 ------------------------------------------------------------------------------------------ CORRELATION COEFFICIENTS, C.ij: A / B / C / -DJK / -DJ / A / 1.0000 B / 0.4984 1.0000 C / -0.6172 -0.2348 1.0000 -DJK / 0.1923 -0.0830 -0.0211 1.0000 -DJ / 0.0769 -0.4961 -0.6312 -0.2358 1.0000 Mean value of |C.ij|, i.ne.j = 0.3087 Mean value of C.ij, i.ne.j = -0.1552 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 39: -2.2 16: -2.1 53: 1.7 68: 1.6 22: 1.5 42: -1.4 65: 1.4 62: -1.4 54: -1.3 58: -1.3 67: 1.2 64: -1.2 3: -1.0 45: 1.0 5: 1.0 2: -1.0 55: -0.9 49: -0.9 17: -0.9 8: 0.9 51: 0.7 38: 0.7 14: 0.7 61: -0.7 20: 0.7 24: -0.7 9: 0.7 19: 0.6 71: -0.6 29: -0.6 28: -0.6 43: 0.5 46: 0.5 48: -0.5 12: 0.5 4: -0.5 31: 0.5 27: -0.5 66: 0.4 7: 0.4 40: 0.4 47: 0.4 32: 0.4 63: 0.4 37: 0.3 72: -0.3 59: 0.3 57: 0.3 18: 0.3 60: -0.2 39: 14 0 14 15 16 13 0 13 14 15 14629.5560 -0.0224 0.010 16: 11 5 6 12 13 10 5 5 11 12 11696.2500 -0.0207 0.010 53: 15 2 14 16 17 14 2 13 15 16 15887.0630 0.0165 0.010 68: 17 3 14 18 19 16 3 13 17 18 18150.9050 0.0164 0.010 22: 12 3 10 13 14 11 3 9 12 13 12771.3510 0.0147 0.010 42: 14 2 12 15 16 13 2 11 14 15 15082.3380 -0.0144 0.010 65: 16 6 10 17 18 15 6 9 16 17 17016.3300 0.0140 0.010 62: 16 4 12 17 18 15 4 11 16 17 17032.3990 -0.0140 0.010 54: 15 3 12 16 17 14 3 11 15 16 15995.8140 -0.0131 0.010 58: 16 2 14 17 18 15 2 13 16 17 17288.5810 -0.0131 0.010 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM