Pgopher 10.0.505 13 Feb 2017 20:43 32 bit (Delphi 18.5/18) Mixture: 2MI_DOH_n_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: IMD Jmax 20 Concentration 1 AsymmetricMolecule: 2methim_HOD_N nNuclei 2 Colour Green 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: Ground Initial True EigenSearch True LimitSearch True AutoQConverge True UsePopParams False AsymmetricTop: v=0 Symmetry A Kmin all Kmax all A 4216.66050355081 Float B 1708.7911433213 Float C 1225.71173076835 Float DJK 0.00606842358557094 Float, Increment = 0.88883626 DJ 0.000248847389286729 Float, Increment = 2.47956378 = 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 AsymmetricTopNucleus: N1 Spin 1 AsNext False MaxDJ -0.5 CHIzz 1.29342296646143 Float CHIxxmyy 3.97962539872064 Float Matrix elements for CHIzz not available Matrix elements for CHIxxmyy not available AsymmetricTopNucleus: N2 Spin 1 AsNext False MaxDJ -0.5 CHIzz -3.11994938914301 Float CHIxxmyy -0.67 Matrix elements for CHIzz not available Matrix elements for CHIxxmyy not available TransitionMoments: CartesianTransitionMoment: Axis a Strength 6.3 Symbolic Matrix Elements not available for CartesianTransitionMoment: Axis b CartesianTransitionMoment: Axis c 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 12016.9602442749 Fmax 24903.252777315 Ymax 81.7278889755894 Temperature 2 SMargin -1 OThreshold 1E-6 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 2methim_HOD_N for the Ground manifold F'S' #' F"S" #" Observed Calculated Obs-Calc StdDev 4 A 6 3 A 6 8041.2670 8041.2840 -0.0170 1.00000 5.6324 0.0000 : qR1,2(2)4,4,3,3 : 2methim_DOH_N v=0 3 1 3 4 4 - v=0 2 1 2 3 3 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 1: 5 A 2 4 A 2 8041.5780 8041.5791 -0.0011 1.00000 7.4911 0.0000 : qR1,2(2)4,5,3,4 : 2methim_DOH_N v=0 3 1 3 4 5 - v=0 2 1 2 3 4 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 2: 3 A 12 2 A 10 8556.9470 8556.9715 -0.0245 1.00000 4.7449 0.0000 : qR0,2(2)4,3,3,2 : 2methim_DOH_N v=0 3 0 3 4 3 - v=0 2 0 2 3 2 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 3: 5 A 1 4 A 1 8557.1900 8557.1720 0.0180 1.00000 9.2553 0.0000 : qR0,2(2)4,5,3,4 : 2methim_DOH_N v=0 3 0 3 4 5 - v=0 2 0 2 3 4 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 4: 4 A 5 3 A 5 8557.3850 8557.3579 0.0271 1.00000 6.9696 0.0000 : qR0,2(2)3,4,2,3 : 2methim_DOH_N v=0 3 0 3 3 4 - v=0 2 0 2 2 3 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 5: 5 A 6 4 A 8 8803.4420 8803.4670 -0.0250 1.00000 4.1027 0.0000 : qR2,1(2)4,5,3,4 : 2methim_DOH_N v=0 3 2 2 4 5 - v=0 2 2 1 3 4 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 6: 4 A 16 3 A 16 8803.8320 8803.8496 -0.0176 1.00000 1.7858 0.0000 : qR2,1(2)3,4,2,3 : 2methim_DOH_N v=0 3 2 2 3 4 - v=0 2 2 1 2 3 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 7: 3 A 26 2 A 21 8804.1110 8804.1103 0.0007 1.00000 1.8253 0.0000 : qR2,1(2)4,3,3,2 : 2methim_DOH_N v=0 3 2 2 4 3 - v=0 2 2 1 3 2 : 2methylimidazole_HDO_1064_900k_KB : 8: 2 A 31 1 A 19 8804.3220 8804.3192 0.0028 1.00000 1.0593 0.0000 : qR2,1(2)3,2,2,1 : 2methim_DOH_N v=0 3 2 2 3 2 - v=0 2 2 1 2 1 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 9: 5 A 7 4 A 9 9049.7760 9049.7981 -0.0221 1.00000 4.2016 0.0000 : qR2,0(2)4,5,3,4 : 2methim_DOH_N v=0 3 2 1 4 5 - v=0 2 2 0 3 4 : 2methylimidazole_HDO_1064_900k_KB : 10: 4 A 17 3 A 18 9050.0000 9050.0178 -0.0178 1.00000 3.0194 0.0000 : qR2,0(2)3,4,2,3 : 2methim_DOH_N v=0 3 2 1 3 4 - v=0 2 2 0 2 3 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 11: 4 A 10 3 A 8 9485.4610 9485.4668 -0.0058 1.00000 4.2777 0.0000 : qR1,1(2)4,4,2,3 : 2methim_DOH_N v=0 3 1 2 4 4 - v=0 2 1 1 2 3 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 12: 5 A 3 4 A 3 9485.6690 9485.6176 0.0514 1.00000 8.3886 0.0000 : qR1,1(2)4,5,3,4 : 2methim_DOH_N v=0 3 1 2 4 5 - v=0 2 1 1 3 4 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 13: 6 A 2 5 A 2 10659.3520 10659.3542 -0.0022 1.00000 10.249 0.0000 : qR1,3(3)5,6,4,5 : 2methim_DOH_N v=0 4 1 4 5 6 - v=0 3 1 3 4 5 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 14: 4 A 12 3 A 10 11161.2160 11161.2270 -0.0110 1.00000 6.8413 0.0000 : qR0,3(3)3,4,3,3 : 2methim_DOH_N v=0 4 0 4 3 4 - v=0 3 0 3 3 3 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 15: 4 A 25 3 A 27 11688.1250 11688.1079 0.0171 1.00000 3.0592 0.0000 : qR2,2(3)4,4,3,3 : 2methim_DOH_N v=0 4 2 3 4 4 - v=0 3 2 2 3 3 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 16: 4 A 26 3 A 25 11688.3530 11688.3434 0.0096 1.00000 2.8767 0.0000 : qR2,2(3)3,4,2,3 : 2methim_DOH_N v=0 4 2 3 3 4 - v=0 3 2 2 2 3 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 17: 5 A 13 4 A 16 11688.5750 11688.5695 0.0055 1.00000 3.5662 0.0000 : qR2,2(3)4,5,3,4 : 2methim_DOH_N v=0 4 2 3 4 5 - v=0 3 2 2 3 4 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 18: 4 A 22 3 A 20 12560.5930 12560.5802 0.0128 1.00000 6.7199 0.0000 : qR1,2(3)4,4,3,3 : 2methim_DOH_N v=0 4 1 3 4 4 - v=0 3 1 2 3 3 : 2methylimidazole_HDO_1064_900k_KB : 19: 4 A 23 3 A 21 12560.5930 12560.5851 0.0079 1.00000 7.1078 0.0000 : qR1,2(3)3,4,2,3 : 2methim_DOH_N v=0 4 1 3 3 4 - v=0 3 1 2 2 3 : 2methylimidazole_HDO_1064_900k_KB : 20: 5 A 11 4 A 11 12560.7290 12560.7067 0.0223 1.00000 8.8790 0.0000 : qR1,2(3)4,5,3,4 : 2methim_DOH_N v=0 4 1 3 4 5 - v=0 3 1 2 3 4 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 21: 7 A 2 6 A 2 13236.7250 13236.6836 0.0414 1.00000 11.566 0.0000 : qR1,4(4)6,7,5,6 : 2methim-DOH v=0 5 1 5 6 7 - v=0 4 1 4 5 6 : 2methylimidazole_HDO_1064_900k_HRW_cut - Overlays : 22: 7 A 1 6 A 1 13641.0220 13641.0449 -0.0229 1.00000 12.367 0.0000 : qR0,4(4)6,7,5,6 : 2methim-DOH v=0 5 0 5 6 7 - v=0 4 0 4 5 6 : 2methylimidazole_HDO_1064_900k_HRW_cut - Overlays : 23: 6 A 7 5 A 5 13641.2340 13641.2273 0.0067 1.00000 10.374 0.0000 : qR0,4(4)5,6,4,5 : 2methim_DOH_N v=0 5 0 5 5 6 - v=0 4 0 4 4 5 : 2methylimidazole_HDO_1064_900k_KB : 24: 6 A 14 5 A 12 14531.4890 14531.4946 -0.0056 1.00000 7.0651 0.0000 : qR2,3(4)6,6,5,5 : 2methim_DOH_N v=0 5 2 4 6 6 - v=0 4 2 3 5 5 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 25: 7 A 4 6 A 4 14531.7090 14531.7193 -0.0103 1.00000 8.4540 0.0000 : qR2,3(4)6,7,5,6 : 2methim_DOH_N v=0 5 2 4 6 7 - v=0 4 2 3 5 6 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 26: 6 A 15 5 A 13 14531.8630 14531.8531 0.0099 1.00000 7.0949 0.0000 : qR2,3(4)5,6,4,5 : 2methim_DOH_N v=0 5 2 4 5 6 - v=0 4 2 3 4 5 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 27: 6 A 10 5 A 10 15545.9190 15545.9300 -0.0110 1.00000 9.6889 0.0000 : qR1,3(4)6,6,5,5 : 2methim_DOH_N v=0 5 1 4 6 6 - v=0 4 1 3 5 5 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 28: 6 A 16 5 A 14 15559.9900 15560.0233 -0.0333 1.00000 7.1624 0.0000 : qR2,2(4)6,6,5,5 : 2methim_DOH_N v=0 5 2 3 6 6 - v=0 4 2 2 5 5 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 29: 7 A 5 6 A 5 15560.2090 15560.2232 -0.0142 1.00000 8.8190 0.0000 : qR2,2(4)6,7,5,6 : 2methim_DOH_N v=0 5 2 3 6 7 - v=0 4 2 2 5 6 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 30: 8 A 2 7 A 2 15776.6030 15776.5807 0.0223 1.00000 11.317 0.0000 : qR1,5(5)7,8,6,7 : 2methim-DOH v=0 6 1 6 7 8 - v=0 5 1 5 6 7 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 31: 8 A 1 7 A 1 16056.7190 16056.7386 -0.0196 1.00000 11.734 0.0000 : qR0,5(5)7,8,6,7 : 2methim-DOH v=0 6 0 6 7 8 - v=0 5 0 5 6 7 : 2methylimidazole_HDO_1064_900k_HRW_cut - Overlays : 32: 7 A 7 6 A 7 16056.8500 16056.8853 -0.0353 1.00000 10.127 0.0000 : qR0,5(5)6,7,5,6 : 2methim_DOH_N v=0 6 0 6 6 7 - v=0 5 0 5 5 6 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 33: 7 A 14 6 A 14 17324.9250 17324.9086 0.0164 1.00000 7.2043 0.0000 : qR2,4(5)7,7,6,6 : 2methim_DOH_N v=0 6 2 5 7 7 - v=0 5 2 4 6 6 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 34: 5 A 49 4 A 47 17324.9250 17324.9010 0.0240 1.00000 5.0726 0.0000 : qR2,4(5)5,5,4,4 : 2methim_DOH_N v=0 6 2 5 5 5 - v=0 5 2 4 4 4 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 35: 8 A 4 7 A 4 17325.0580 17325.0448 0.0132 1.00000 8.3745 0.0000 : qR2,4(5)7,8,6,7 : 2methim_DOH_N v=0 6 2 5 7 8 - v=0 5 2 4 6 7 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 36: 9 A 2 8 A 2 18285.8370 18285.8294 0.0076 1.00000 9.9380 0.0000 : qR1,6(6)8,9,7,8 : 2methim_DOH_N v=0 7 1 7 8 9 - v=0 6 1 6 7 8 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 37: 8 A 3 7 A 3 18404.9710 18405.0023 -0.0313 1.00000 10.701 0.0000 : qR1,4(5)7,8,6,7 : 2methim_DOH_N v=0 6 1 5 7 8 - v=0 5 1 4 6 7 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 38: 7 A 11 6 A 11 18405.1570 18405.1379 0.0191 1.00000 9.2400 0.0000 : qR1,4(5)6,7,5,6 : 2methim_DOH_N v=0 6 1 5 6 7 - v=0 5 1 4 5 6 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 39: 9 A 1 8 A 1 18459.5890 18459.5981 -0.0091 1.00000 10.136 0.0000 : qR0,6(6)8,9,7,8 : 2methim_DOH_N v=0 7 0 7 8 9 - v=0 6 0 6 7 8 : 2methylimidazole_HDO_1064_900k_HRW - Overlays : 40: SVD fit: 40 Observations, 8 Parameters (scaled) Initial Average Error: 0.0225071842282992 Predicted New Error: 0.0225071842282575 Parameters: # Old New Std Dev Change/Std Sens Summary Name 1 4216.66050355081 4216.66050339071 .04593321 0.0000 .002047 4216.661(46) v=0 A 2 1708.79114332130 1708.79114331906 .00178008 0.0000 7.08e-5 1708.7911(18) v=0 B 3 1225.71173076835 1225.71173076286 .00171272 0.0000 4.62e-5 1225.7117(17) v=0 C 4 .00606842358557094 .00606842359854881 .00035027 0.0000 1.08e-5 6.07(35)e-3 v=0 DJK 5 .000248847389286729 .000248847282269019 1.6781e-5 0.0000 4.83e-7 2.49(17)e-4 v=0 DJ 6 1.29342296646143 1.29342279179128 .06070524 0.0000 .004081 1.293(61) N1 CHIzz 7 3.97962539872064 3.97962633040809 .20987681 0.0000 .014696 3.98(21) N1 CHIxxmyy 8 -3.11994938914301 -3.11994934133468 .06209551 0.0000 .004176 -3.120(62) N2 CHIzz Correlation Matrix Determinant = 0.026, Largest off-diagonal element = 0.593 at 4,2 = v=0 DJK, v=0 B 1 2 3 4 5 6 7 8 1 1.000 2 0.115 1.000 3 -0.574 -0.009 1.000 4 -0.296 0.593 0.254 1.000 5 0.159 0.092 0.519 -0.339 1.000 6 -0.048 -0.041 -0.003 0.141 -0.163 1.000 7 -0.088 -0.309 -0.015 -0.065 -0.152 0.247 1.000 8 -0.017 0.026 0.150 -0.125 0.229 0.326 -0.167 1.000