Urocanic Acid (conformer I = conformer A), 2-13C Thu Jan 24 19:55:55 2019 -------------------------------------------------------------------------------------========= obs o-c error blends Notes o-c wt / instead of : below denotes (o-c)>3*err -------------------------------------------------------------------------------------========= 1: 10 1 10 10 11 9 1 9 9 10 10506.1430 -0.0007 0.010 2/ 11 1 11 12 13 10 1 10 11 12 11551.6700 0.0389 0.010 3: 12 1 12 13 14 11 1 11 12 13 12595.8530 -0.0065 0.010 4: 13 1 13 14 15 12 1 12 13 14 13638.7430 -0.0263 0.010 5: 14 0 14 15 15 13 0 13 14 14 14902.6200 0.0018 0.010 6: 14 2 13 15 15 13 2 12 14 14 15112.6520 -0.0018 0.010 -------------------------------------------------------------------------------- PARAMETERS IN FIT (values truncated and Nlines statistics): 10000 A / /MHz 4881.40(28) 1 20000 B / /MHz 571.0602(12) 2 30000 C / /MHz 511.58574(52) 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 = 0.000887 MHz, IR AVG = 0.00000 MICROWAVE RMS = 0.019427 MHz, IR RMS = 0.00000 END OF ITERATION 1 OLD, NEW RMS ERROR= 1.94268 1.94268 distinct frequency lines in fit: 6 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"= 9 1 0 1 0 0 0.000700 0.07000 9 10 1 1 10506 10506 v"=11 1 0 1 0 0 0.038900 3.89000 10 11 1 1 11552 11552 v"=12 1 0 1 0 0 0.006500 0.65000 11 12 1 1 12596 12596 v"=13 1 0 1 0 0 0.026300 2.63000 12 13 1 1 13639 13639 v"=14 2 0 2 0 0 0.001800 0.18000 13 14 0 2 14903 15113 -------------------------------------------------------------------------------------------- total: 6 0 6 0 0 0.019383 1.93826 PARAMETERS IN FIT WITH STANDARD ERRORS ON THOSE THAT ARE FITTED: (values rounded and degrees of freedom, Ndegf=Nlines-Nconst, statistics) 10000 A / /MHz 4881.41(79) 1 20000 B / /MHz 571.0602(34) 2 30000 C / /MHz 511.5857(14) 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 / 0.0282 1.0000 C / -0.4932 -0.7759 1.0000 Mean value of |C.ij|, i.ne.j = 0.4324 Mean value of C.ij, i.ne.j = -0.4136 No correlations with absolute value greater than 0.9950 Worst fitted lines (obs-calc/error): 2: 3.9 4: -2.6 3: -0.6 6: -0.2 5: 0.2 1: -0.1 2/ 11 1 11 12 13 10 1 10 11 12 11551.6700 0.0389 0.010 4: 13 1 13 14 15 12 1 12 13 14 13638.7430 -0.0263 0.010 3: 12 1 12 13 14 11 1 11 12 13 12595.8530 -0.0065 0.010 6: 14 2 13 15 15 13 2 12 14 14 15112.6520 -0.0018 0.010 5: 14 0 14 15 15 13 0 13 14 14 14902.6200 0.0018 0.010 1: 10 1 10 10 11 9 1 9 9 10 10506.1430 -0.0007 0.010 _____________________________________ __________________________________________/ SPFIT output reformatted with PIFORM