Urocanic Acid (conformer I = conformer A), 6-13C Thu Jan 24 19:56:06 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 8975.9910 0.0376 0.010 2: 10 1 9 11 12 9 1 8 10 11 11209.5430 0.0257 0.010 3/ 11 1 10 12 13 10 1 9 11 12 12323.5140 -0.0344 0.010 4: 11 2 10 12 13 10 2 9 11 12 12006.0120 -0.0225 0.010 5: 12 0 12 13 14 11 0 11 12 13 12950.2610 0.0024 0.010 6: 12 1 11 13 14 11 1 10 12 13 13435.3840 -0.0059 0.010 7: 13 0 13 14 15 12 0 12 13 14 14001.0030 0.0006 0.010 8: 14 1 14 15 15 13 1 13 14 14 14822.7430 0.0055 0.010 9: 15 1 15 16 15 14 1 14 15 14 15872.9410 0.0017 0.010 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A / /MHz 4906.37(30) 1 20000 B / /MHz 576.92564(40) 2 30000 C / /MHz 516.48849(43) 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 = 0.001188 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.020685 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 2.06848 2.06848 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 0.037600 3.76000 7 8 1 1 8976 8976 v"=10 1 0 1 0 0 0.025700 2.57000 9 10 1 1 11210 11210 v"=11 2 0 2 0 0 0.029066 2.90655 10 11 1 2 12006 12324 v"=12 2 0 2 0 0 0.004504 0.45039 11 12 0 1 12950 13435 v"=13 1 0 1 0 0 0.000600 0.06000 12 13 0 0 14001 14001 v"=14 1 0 1 0 0 0.005500 0.55000 13 14 1 1 14823 14823 v"=15 1 0 1 0 0 0.001700 0.17000 14 15 1 1 15873 15873 -------------------------------------------------------------------------------------------- total: 9 0 9 0 0 0.020650 2.06503 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A / /MHz 4906.38(76) 1 20000 B / /MHz 576.9256(10) 2 30000 C / /MHz 516.4885(10) 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 / -0.0952 1.0000 C / -0.7463 -0.3539 1.0000 Mean value of |C.ij|, i.ne.j = 0.3984 Mean value of C.ij, i.ne.j = -0.3984 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 1: 3.8 3: -3.4 2: 2.6 4: -2.2 6: -0.6 8: 0.5 5: 0.2 9: 0.2 7: 0.1 1/ 8 1 7 9 10 7 1 6 8 9 8975.9910 0.0376 0.010 3/ 11 1 10 12 13 10 1 9 11 12 12323.5140 -0.0344 0.010 2: 10 1 9 11 12 9 1 8 10 11 11209.5430 0.0257 0.010 4: 11 2 10 12 13 10 2 9 11 12 12006.0120 -0.0225 0.010 6: 12 1 11 13 14 11 1 10 12 13 13435.3840 -0.0059 0.010 8: 14 1 14 15 15 13 1 13 14 14 14822.7430 0.0055 0.010 5: 12 0 12 13 14 11 0 11 12 13 12950.2610 0.0024 0.010 9: 15 1 15 16 15 14 1 14 15 14 15872.9410 0.0017 0.010 7: 13 0 13 14 15 12 0 12 13 14 14001.0030 0.0006 0.010 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM