GTgp final fit, Ne carrier ----------------------------------------- Fit frequencies(1) or differences(2) = 1 spin of nucleus 1 (units of 1/2) = 0 spin of nucleus 2 (units of 1/2) = 0 Number of iterations = 3 Excess in F and J over value in data = 2 Dump options (0,1,2,3) = 0 Freq. contributions options (0,1,2) = 1 Number of transitions =500 ----------------------------------------- A = 0 12305.00007 B = 0 2330.57664 C = 0 2146.23454 DJ = 0 0.71310E-03 DJK = 0 -2.54300E-03 DK = 0 73.01000E-03 dJ = 0 0.13705E-03 dK = 0 2.45000E-03 HJ = 0 .000000000000 HJK = 0 .000000000000 HKJ = 0 .000000000000 HK = 0 .000000000000 hJ = 0 .000000000000 hJK = 0 .000000000000 hK = 0 .000000000000 LKKJ = 0 .000000000000 I1: Chi_aa = 0 0.0 I1: Chi_bb-cc= 0 0.0 I1: Xab = 0 0.0 I1: XJ.aa = 0 0.0 I1: XK.aa = 0 0.0 I1: XJ.b-c = 0 0.0 I1: Maa = 0 0.0 I1: Mbb-Mcc = 0 0.0 I1: Trace(M) = 0 0.0 I1: X.d = 0 0.0 --not used-- = 0 0.0 --not used-- = 0 0.0 --not used-- = 0 0.0 --not used-- = 0 0.0 --not used-- = 0 0.0 mu.a = 1 1.088251981 mu.b = 1 1.029228966 mu.c = 1 0.696695613 d = 0 26.9727 MECN21+MEI19 k = 0 0.0 ! ! Zero field frequencies are frequencies from the Kawashima et al. ! JPCA 2022 paper, assumed spectroscopic parameters are from refit of ! the AE-state averaged frequencies from that paper ! !----------------------------------------------------------- ! 1_10 <- 0_00 c.R !----------------------------------------------------------- 1 1 0 0 0 0 2 0 0 0 14635.5006 0. 1 1 1 0 0 0 0 2 0 0 0 14635.6852 2025.7 1 ! modified 1 1 0 0 0 0 2 0 0 0 14635.9111 3025.5 1 1 1 0 0 0 0 2 0 0 0 14636.2225 4038.1 1 1 1 0 0 0 0 2 0 0 0 14636.6323 5063.5 1 ! modified 1 1 0 0 0 0 2 0 0 0 14637.1352 6068.2 1 !----------------------------------------------------------- ! 1_11 <- 0_00 b.R !----------------------------------------------------------- 1 1 1 0 0 0 2 0 0 0 14451.1688 0. 1 1 1 1 0 0 0 2 0 0 0 14451.3192 1512.4 1 1 1 1 0 0 0 2 0 0 0 14451.4392 2031.5 1 1 1 1 0 0 0 2 0 0 0 14451.5867 2530.7 1 1 1 1 0 0 0 2 0 0 0 14451.7562 3025.8 1 1 1 1 0 0 0 2 0 0 0 14451.9738 3529.5 1 1 1 1 0 0 0 2 0 0 0 14452.2199 4044.7 1 1 1 1 0 0 0 2 0 0 0 14452.4946 4548.8 1 1 1 1 0 0 0 2 0 0 0 14452.8022 5048.9 1 !----------------------------------------------------------- ! 1_10 <- 1_01 b.Q !----------------------------------------------------------- 1 1 0 1 0 1 2 0 2 0 10158.6909 0.0 1 1 1 0 1 0 1 2 2 2 2 10159.3010 1010.0 1 1 1 0 1 0 1 2 2 2 2 10160.0603 1523.1 1 1 1 0 1 0 1 2 2 2 2 10161.0983 2025.8 1 !----------------------------------------------------------- ! 3_03 <- 2_02 a.R !----------------------------------------------------------- 3 0 3 2 0 2 6 0 4 0 13420.2359 0. 1 3 0 3 2 0 2 6 0 4 0 13420.6642 3044.0 1 3 0 3 2 0 2 6 0 4 0 13420.9868 4034.5 1 ! deconvolution 3 0 3 2 0 2 6 0 4 0 13421.4149 5057.7 1 3 0 3 2 0 2 6 2 4 2 13420.6087 3044.0 1 3 0 3 2 0 2 6 2 4 2 13420.8804 4034.5 1 3 0 3 2 0 2 6 2 4 2 13421.2482 5057.7 1 3 0 3 2 0 2 6 4 4 4 13420.4336 3044.0 1 3 0 3 2 0 2 6 4 4 4 13420.5767 4034.5 1 3 0 3 2 0 2 6 4 4 4 13420.7670 5057.7 1 !----------------------------------------------------------- ! 3_13 <- 2_12 a.R !----------------------------------------------------------- 3 1 3 2 1 2 6 0 4 0 13152.3178 0. 1 3 1 3 2 1 2 6 0 4 0 13152.3282 2032.9 1 3 1 3 2 1 2 6 0 4 0 13152.3458 3035.8 1 3 1 3 2 1 2 6 2 4 2 13152.4094 2032.9 1 3 1 3 2 1 2 6 2 4 2 13152.5168 3035.8 1 3 1 3 2 1 2 6 4 4 4 13152.6365 2032.9 1 3 1 3 2 1 2 6 4 4 4 13153.0255 3035.8 1 !----------------------------------------------------------- !----------------------------------------------------------- end consistent with fit but not understood: 1 1 0 1 0 1 2 0 2 2 10158.7246 1012.0 0 1 1 0 1 0 1 2 0 2 2 10158.7594 1516.0 0 1 1 0 1 0 1 2 0 2 2 10158.8034 2025.8 0