Pgopher 10.0.505 13 Feb 2017 20:43 32 bit (Delphi 18.5/18) Mixture: 1MI_h2o18_A_state_final.pgo Units MHz PrintLevel Detail Precision 4 BasisOrder boDefault QuantumNumberFormat J FitCycles 1 FitDetails False AutoReplot True AllowComplex False NoLineList False ShowEstUnc False ShowDerivatives False SVDlimit 5 ShowSubBasis False AllowZeroI False ScaledParameters True FixTransitionPhase False OldHyperfineOrder False SVDThresh 1E-6 ScaleChanges 1 SmallE 5.99584916E-14 Species: 1methylimidazole Jmax 5 Species: 1methylimidazole_water Jmax 10 Concentration 1 AsymmetricMolecule: 1methylimidazole_water 1methylimidazole_H2O18_A_state nNuclei 2 Colour Navy JAdjustSym False BlockMatrix True PointGroup C1 Representation Ir SReduction True eeWt 1 eoWt 1 oeWt 1 ooWt 1 C2zAxis a C2xAxis c PseudoC2v False FakeSym False PhaseAdjust False Abundance 1 AssumedOrigin 1E99 AsymmetricManifold: 1methylimidazole_water Ground Initial True EigenSearch True LimitSearch True AutoQConverge True UsePopParams False AsymmetricTop: 1methylimidazole_water v=0 Symmetry A Kmin all Kmax all A 4979.13731167838 Float B 1325.55932676639 Float C 1052.87786113017 Float DJK -0.0165275555057348 Float DJ 0.00215236346937007 Float deltaJ -0.000733136583655074 Float = K^2 = sqrt((N*(N+1)+(-K+1)*(K-2))*(N*(N+1)-K*(K-1)))/4 = (N*(N+1)-K^2)/2 = sqrt((N*(N+1)+(-K-1)*(K+2))*(N*(N+1)-K*(K+1)))/4 = (-sqrt((N*(N+1)+(-K+1)*(K-2))*(N*(N+1)-K*(K-1))))/4 = (N*(N+1)-K^2)/2 = (-sqrt((N*(N+1)+(-K-1)*(K+2))*(N*(N+1)-K*(K+1))))/4 = -N*(N+1)*K^2 = -N^2*(N+1)^2 = N*(N+1)*sqrt((N*(N+1)+(-K+1)*(K-2))*(N*(N+1)-K*(K-1))) = N*(N+1)*sqrt((N*(N+1)+(-K-1)*(K+2))*(N*(N+1)-K*(K+1))) AsymmetricTopNucleus: 1methylimidazole_water N1 Spin 1 AsNext False MaxDJ -0.5 CHIzz 1.2293592821118 Float CHIxxmyy 3.32636685008949 Float Matrix elements for CHIzz not available Matrix elements for CHIxxmyy not available AsymmetricTopNucleus: 1methylimidazole_water N3 Spin 1 AsNext False MaxDJ -0.5 CHIzz -3.66959119340833 Float CHIxxmyy -0.4 Matrix elements for CHIzz not available Matrix elements for CHIxxmyy not available TransitionMoments: 1methylimidazole_water CartesianTransitionMoment: 1methylimidazole_water Axis a Strength 4 Symbolic Matrix Elements not available for CartesianTransitionMoment: 1methylimidazole_water Axis b CartesianTransitionMoment: 1methylimidazole_water Axis c Species: Argon Jmax 5 Simulation: Simulation Intensity factor:0.333333333333333 (1 from Spol) IntensityUnits Arbitrary LifeModel lmNone PlotUnits MHz nDF 2000 WidthMult 6 AutoMin True AutoMax True ShowSum False ShowParts True ShowFortrat False UseUpper False ShowSymmetry True ShowDeltaJ False ScaleMarkSize True UseSymmetry False UseStateNumber False FortratQno J Fmin 4983.47324835214 Fmax 23748.5842769116 Ymax 1083.03666489484 Temperature 2 Gaussian 0.03 SMargin -1 OThreshold 3.16227766016838E-9 Tvib -1 MinI 0.01 Tspin -1 PlotSplit 0.5 Fundamental Constants from CODATA 2014: h=6.62607004E-34 k=1.38064852E-23 NA=6.022140857E23 e=1.6021766208E-19 me=9.10938356E-31 Residuals before fit for 1methylimidazole_H2O18_A_state for the Ground manifold F'S' #' F"S" #" Observed Calculated Obs-Calc StdDev 4 A 6 3 A 6 6716.9830 6716.9900 -0.0070 1.00000 1.9372 0.0000 : qR1,2(2)4,4,3,3 : 1methylimidazole_H2O18_A_state v=0 3 1 3 4 4 - v=0 2 1 2 3 3 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M - Overlays : 1: 5 A 1 4 A 1 7076.5880 7076.5954 -0.0074 1.00000 3.3015 0.0000 : qR0,2(2)4,5,3,4 : 1methylimidazole_H2O18_A_state v=0 3 0 3 4 5 - v=0 2 0 2 3 4 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M : 2: 4 A 8 3 A 8 7534.4670 7534.4848 -0.0178 1.00000 1.7263 0.0000 : qR1,1(2)4,4,3,3 : 1methylimidazole_H2O18_A_state v=0 3 1 2 4 4 - v=0 2 1 1 3 3 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M - Overlays : 3: 5 A 3 4 A 3 7534.7640 7534.7556 0.0084 1.00000 2.8154 0.0000 : qR1,1(2)4,5,3,4 : 1methylimidazole_H2O18_A_state v=0 3 1 2 4 5 - v=0 2 1 1 3 4 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M : 4: 6 A 2 5 A 2 8940.2340 8940.2232 0.0108 1.00000 3.6862 0.0000 : qR1,3(3)5,6,4,5 : 1methylimidazole_H2O18_A_state v=0 4 1 4 5 6 - v=0 3 1 3 4 5 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M - Overlays : 5: 6 A 1 5 A 1 9368.7700 9368.7896 -0.0196 1.00000 4.3926 0.0000 : qR0,3(3)5,6,4,5 : 1methylimidazole_H2O18_A_state v=0 4 0 4 5 6 - v=0 3 0 3 4 5 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M : 6: 5 A 20 4 A 24 9646.3490 9646.2945 0.0545 1.00000 1.7768 0.0000 : qR2,1(3)5,5,4,4 : 1methylimidazole_H2O18_A_state v=0 4 2 2 5 5 - v=0 3 2 1 4 4 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M - Overlays : 7: 6 A 9 5 A 11 9646.8020 9646.7901 0.0119 1.00000 2.3523 0.0000 : qR2,1(3)5,6,4,5 : 1methylimidazole_H2O18_A_state v=0 4 2 2 5 6 - v=0 3 2 1 4 5 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M - Overlays : 8: 6 A 3 5 A 3 10027.5950 10027.6262 -0.0312 1.00000 3.9253 0.0000 : qR1,2(3)5,6,4,5 : 1methylimidazole_H2O18_A_state v=0 4 1 3 5 6 - v=0 3 1 2 4 5 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M : 9: 7 A 2 6 A 2 11150.6670 11150.6873 -0.0203 1.00000 4.3685 0.0000 : qR1,4(4)6,7,5,6 : 1methylimidazole_H2O18_A_state v=0 5 1 5 6 7 - v=0 4 1 4 5 6 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M : 10: 7 A 1 6 A 1 11609.4400 11609.4524 -0.0124 1.00000 4.9881 0.0000 : qR0,4(4)6,7,5,6 : 1methylimidazole_H2O18_A_state v=0 5 0 5 6 7 - v=0 4 0 4 5 6 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M : 11: 6 A 5 5 A 5 11609.5780 11609.5552 0.0228 1.00000 4.1852 0.0000 : qR0,4(4)5,6,4,5 : 1methylimidazole_H2O18_A_state v=0 5 0 5 5 6 - v=0 4 0 4 4 5 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M : 12: 6 A 18 5 A 18 11858.9380 11858.9262 0.0118 1.00000 2.4804 0.0000 : qR2,3(4)6,6,5,5 : 1methylimidazole_H2O18_A_state v=0 5 2 4 6 6 - v=0 4 2 3 5 5 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M : 13: 7 A 8 6 A 8 11859.1970 11859.1884 0.0086 1.00000 2.9703 0.0000 : qR2,3(4)6,7,5,6 : 1methylimidazole_H2O18_A_state v=0 5 2 4 6 7 - v=0 4 2 3 5 6 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M : 14: 6 A 20 5 A 20 12140.4780 12140.4914 -0.0134 1.00000 2.5094 0.0000 : qR2,2(4)6,6,5,5 : 1methylimidazole_H2O18_A_state v=0 5 2 3 6 6 - v=0 4 2 2 5 5 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M : 15: 7 A 9 6 A 9 12140.7390 12140.7477 -0.0087 1.00000 3.0163 0.0000 : qR2,2(4)6,7,5,6 : 1methylimidazole_H2O18_A_state v=0 5 2 3 6 7 - v=0 4 2 2 5 6 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M : 16: 6 A 10 5 A 8 12502.9500 12502.9541 -0.0041 1.00000 3.7356 0.0000 : qR1,3(4)6,6,5,5 : 1methylimidazole_H2O18_A_state v=0 5 1 4 6 6 - v=0 4 1 3 5 5 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M - Overlays : 17: 7 A 3 6 A 3 12503.0510 12503.0302 0.0208 1.00000 4.5164 0.0000 : qR1,3(4)6,7,5,6 : 1methylimidazole_H2O18_A_state v=0 5 1 4 6 7 - v=0 4 1 3 5 6 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M - Overlays : 18: 7 A 6 6 A 6 13347.1970 13347.2097 -0.0127 1.00000 3.9144 0.0000 : qR1,5(5)7,7,6,6 : 1methylimidazole_H2O18_A_state v=0 6 1 6 7 7 - v=0 5 1 5 6 6 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M - Overlays : 19: 8 A 1 7 A 1 13796.1510 13796.1717 -0.0207 1.00000 5.0253 0.0000 : qR0,5(5)7,8,6,7 : 1methylimidazole_H2O18_A_state v=0 6 0 6 7 8 - v=0 5 0 5 6 7 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M : 20: 7 A 15 6 A 18 14203.5500 14203.4984 0.0516 1.00000 2.7271 0.0000 : qR2,4(5)7,7,6,6 : 1methylimidazole_H2O18_A_state v=0 6 2 5 7 7 - v=0 5 2 4 6 6 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M - Overlays : 21: 8 A 6 7 A 8 14203.7030 14203.6555 0.0475 1.00000 3.1725 0.0000 : qR2,4(5)7,8,6,7 : 1methylimidazole_H2O18_A_state v=0 6 2 5 7 8 - v=0 5 2 4 6 7 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M - Overlays : 22: 7 A 39 6 A 39 14365.1170 14365.1931 -0.0761 1.00000 1.4607 0.0000 : qR3,2(5)7,7,6,6 : 1methylimidazole_H2O18_A_state v=0 6 3 3 7 7 - v=0 5 3 2 6 6 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M - Overlays : 23: 7 A 17 6 A 20 14675.6280 14675.6084 0.0196 1.00000 2.7663 0.0000 : qR2,3(5)7,7,6,6 : 1methylimidazole_H2O18_A_state v=0 6 2 4 7 7 - v=0 5 2 3 6 6 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M : 24: 8 A 7 7 A 9 14675.7740 14675.7586 0.0154 1.00000 3.2245 0.0000 : qR2,3(5)7,8,6,7 : 1methylimidazole_H2O18_A_state v=0 6 2 4 7 8 - v=0 5 2 3 6 7 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M : 25: 8 A 3 7 A 3 14954.6770 14954.7229 -0.0459 1.00000 4.5318 0.0000 : qR1,4(5)7,8,6,7 : 1methylimidazole_H2O18_A_state v=0 6 1 5 7 8 - v=0 5 1 4 6 7 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M - Overlays : 26: 9 A 2 8 A 2 15529.4000 15529.4003 -0.0003 1.00000 4.2634 0.0000 : qR1,6(6)8,9,7,8 : 1methylimidazole_H2O18_A_state v=0 7 1 7 8 9 - v=0 6 1 6 7 8 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M : 27: 9 A 1 8 A 1 15935.1150 15935.1328 -0.0178 1.00000 4.5913 0.0000 : qR0,6(6)8,9,7,8 : 1methylimidazole_H2O18_A_state v=0 7 0 7 8 9 - v=0 6 0 6 7 8 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M : 28: 9 A 4 8 A 6 16533.5370 16533.4900 0.0470 1.00000 2.9858 0.0000 : qR2,5(6)8,9,7,8 : 1methylimidazole_H2O18_A_state v=0 7 2 6 8 9 - v=0 6 2 5 7 8 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M : 29: 9 A 7 8 A 7 17242.7780 17242.8229 -0.0449 1.00000 3.0235 0.0000 : qR2,4(6)8,9,7,8 : 1methylimidazole_H2O18_A_state v=0 7 2 5 8 9 - v=0 6 2 4 7 8 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M - Overlays : 30: 8 A 10 7 A 10 17375.3500 17375.3199 0.0301 1.00000 3.5658 0.0000 : qR1,5(6)8,8,7,7 : 1methylimidazole_H2O18_A_state v=0 7 1 6 8 8 - v=0 6 1 5 7 7 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M : 31: 10 A 2 9 A 2 17697.4000 17697.3938 0.0062 1.00000 3.6572 0.0000 : qR1,7(7)9,10,8,9 : 1methylimidazole_H2O18_A_state v=0 8 1 8 9 10 - v=0 7 1 7 8 9 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M : 32: 10 A 1 9 A 1 18039.3460 18039.3559 -0.0099 1.00000 3.8572 0.0000 : qR0,7(7)9,10,8,9 : 1methylimidazole_H2O18_A_state v=0 8 0 8 9 10 - v=0 7 0 7 8 9 : Nmethylimidazole_H2O18_5bar_ar_1300us_10082021_3.06M : 33: SVD fit: 33 Observations, 9 Parameters (scaled) Initial Average Error: 0.0333517565200808 Predicted New Error: 0.0333517565177167 Parameters: # Old New Std Dev Change/Std Sens Summary Name 1 4979.13731167838 4979.13731252488 .16852865 0.0000 .006135 4979.14(17) 1methylimidazole_water v=0 A 2 1325.55932676639 1325.55932702200 .00633545 0.0000 6.78e-5 1325.5593(63) 1methylimidazole_water v=0 B 3 1052.87786113017 1052.87786114043 .00424154 0.0000 5.60e-5 1052.8779(42) 1methylimidazole_water v=0 C 4 -.0165275555057348 -.0165275618832203 .00039106 0.0000 1.12e-5 -0.01653(39) 1methylimidazole_water v=0 DJK 5 .00215236346937007 .00215236486803088 3.2794e-5 0.0000 4.14e-7 2.152(33)e-3 1methylimidazole_water v=0 DJ 6 -.00073313658365507 -.00073313739980901 2.6847e-5 0.0000 4.35e-7 -7.33(27)e-4 1methylimidazole_water v=0 deltaJ 7 1.22935928211180 1.22940401649902 .81992439 0.0001 .019209 1.23(82) 1methylimidazole_water N1 CHIzz 8 3.32636685008949 3.32637571803835 .80380285 0.0000 .034190 3.33(80) 1methylimidazole_water N1 CHIxxmyy 9 -3.66959119340833 -3.66958736152514 .21834521 0.0000 .011224 -3.67(22) 1methylimidazole_water N3 CHIzz Correlation Matrix Determinant = 0.000, Largest off-diagonal element = -0.898 at 6,2 = 1methylimidazole_water v=0 deltaJ, 1methylimidazole_water v=0 B 1 2 3 4 5 6 7 8 9 1 1.000 2 0.271 1.000 3 -0.437 -0.456 1.000 4 -0.449 -0.049 0.072 1.000 5 0.191 0.743 0.118 -0.336 1.000 6 -0.206 -0.898 0.609 0.149 -0.616 1.000 7 0.067 0.595 0.178 -0.266 0.700 -0.419 1.000 8 0.056 -0.023 0.369 -0.270 0.232 0.062 0.503 1.000 9 -0.037 0.240 -0.016 0.223 0.122 -0.141 0.336 -0.098 1.000