Urocanic Acid (conformer I = conformer A), 7-13C Thu Jan 24 19:56:08 2019 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= 1: 8 1 7 9 10 7 1 6 8 9 8962.5120 -0.0188 0.010 2/ 11 1 10 12 13 10 1 9 11 12 12305.3210 0.0341 0.010 3: 12 1 11 13 14 11 1 10 12 13 13415.5390 -0.0208 0.010 4: 12 2 11 13 14 11 2 10 12 13 13074.1630 0.0166 0.010 5: 12 3 10 13 14 11 3 9 12 13 13121.8260 -0.0007 0.010 6: 13 1 13 14 15 12 1 12 13 14 13752.8870 -0.0127 0.010 7: 14 1 13 15 16 13 1 12 14 15 15628.4230 -0.0047 0.010 8: 15 1 15 16 17 14 1 14 15 16 15851.9600 -0.0165 0.010 9: 17 1 17 18 19 16 1 16 17 18 17945.6380 0.0186 0.010 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A / /MHz 4912.93(57) 1 20000 B / /MHz 576.01555(40) 2 30000 C / /MHz 515.82977(38) 3 1100 DJK / /kHz [ 0.0183] 4 200 DJ / /kHz [ 0.00819] 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 = -0.000576 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.018380 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 1.83799 1.83799 distinct frequency lines in fit: 9 distinct parameters of fit: 3 MICROWAVE lines fitted lines lines RMS RMS ERROR J range Ka range freq. range total dv=0 dv.ne.0 UNFITTD e>900 v"= 8 1 0 1 0 0 0.018800 1.88000 7 8 1 1 8963 8963 v"=11 1 0 1 0 0 0.034100 3.41000 10 11 1 1 12305 12305 v"=12 3 0 3 0 0 0.015370 1.53698 11 12 1 3 13074 13416 v"=13 1 0 1 0 0 0.012700 1.27000 12 13 1 1 13753 13753 v"=14 1 0 1 0 0 0.004700 0.47000 13 14 1 1 15628 15628 v"=15 1 0 1 0 0 0.016500 1.65000 14 15 1 1 15852 15852 v"=17 1 0 1 0 0 0.018600 1.86000 16 17 1 1 17946 17946 -------------------------------------------------------------------------------------------- total: 9 0 9 0 0 0.018338 1.83380 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A / /MHz 4912.9(12) 1 20000 B / /MHz 576.01555(90) 2 30000 C / /MHz 515.82977(85) 3 1100 DJK / /kHz [ 0.0183] 4 200 DJ / /kHz [ 0.00819] 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 CORRELATION COEFFICIENTS, C.ij: A / B / C / A / 1.0000 B / -0.4670 1.0000 C / -0.7189 -0.0540 1.0000 Mean value of |C.ij|, i.ne.j = 0.4133 Mean value of C.ij, i.ne.j = -0.4133 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 2: 3.4 3: -2.1 1: -1.9 9: 1.9 4: 1.7 8: -1.7 6: -1.3 7: -0.5 5: -0.1 2/ 11 1 10 12 13 10 1 9 11 12 12305.3210 0.0341 0.010 3: 12 1 11 13 14 11 1 10 12 13 13415.5390 -0.0208 0.010 1: 8 1 7 9 10 7 1 6 8 9 8962.5120 -0.0188 0.010 9: 17 1 17 18 19 16 1 16 17 18 17945.6380 0.0186 0.010 4: 12 2 11 13 14 11 2 10 12 13 13074.1630 0.0166 0.010 8: 15 1 15 16 17 14 1 14 15 16 15851.9600 -0.0165 0.010 6: 13 1 13 14 15 12 1 12 13 14 13752.8870 -0.0127 0.010 7: 14 1 13 15 16 13 1 12 14 15 15628.4230 -0.0047 0.010 5: 12 3 10 13 14 11 3 9 12 13 13121.8260 -0.0007 0.010 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM