Pgopher 10.0.505 13 Feb 2017 20:43 32 bit (Delphi 18.5/18) Mixture: 1MI_d2o_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_D2O_eqq_fixed nNuclei 2 Colour Red 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 5002.87095927739 Float B 1324.52794551055 Float C 1054.30991360492 Float DJK -0.0141594516644654 Float DJ 0.00196266280345202 Float deltaJ -0.000691356844371259 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 0.883419893293607 Float CHIxxmyy 3.69 Matrix elements for CHIzz not available Matrix elements for CHIxxmyy not available AsymmetricTopNucleus: 1methylimidazole_water N3 Spin 1 AsNext False MaxDJ -0.5 CHIzz -3.64655204900431 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 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 13250.1628757907 Fmax 13992.1936004691 Ymax 524.452993958349 Temperature 2 Gaussian 0.04 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_D2O_eqq_fixed for the Ground manifold F'S' #' F"S" #" Observed Calculated Obs-Calc StdDev 4 A 8 3 A 8 7532.2680 7532.2809 -0.0129 1.00000 1.7251 0.0000 : qR1,1(2)4,4,3,3 : v=0 3 1 2 4 4 - v=0 2 1 1 3 3 : N-methylimidazole_d2o_5bar_ar_90C_900us_06102021_1.26M : 1: 5 A 3 4 A 3 7532.4990 7532.5145 -0.0155 1.00000 2.8132 0.0000 : qR1,1(2)4,5,3,4 : v=0 3 1 2 4 5 - v=0 2 1 1 3 4 : N-methylimidazole_d2o_5bar_ar_90C_900us_06102021_930k : 2: 6 A 2 5 A 2 8947.4240 8947.4245 -0.0005 1.00000 3.6859 0.0000 : qR1,3(3)5,6,4,5 : v=0 4 1 4 5 6 - v=0 3 1 3 4 5 : N-methylimidazole_d2o_5bar_ar_90C_900us_06102021_930k : 3: 6 A 1 5 A 1 9373.8130 9373.8324 -0.0194 1.00000 4.3948 0.0000 : qR0,3(3)5,6,4,5 : v=0 4 0 4 5 6 - v=0 3 0 3 4 5 : N-methylimidazole_d2o_5bar_ar_90C_900us_06102021_930k : 4: 5 A 5 4 A 5 9373.9370 9373.9302 0.0068 1.00000 3.5465 0.0000 : qR0,3(3)4,5,3,4 : v=0 4 0 4 4 5 - v=0 3 0 3 3 4 : N-methylimidazole_d2o_5bar_ar_90C_900us_06102021_930k : 5: 5 A 20 4 A 24 9644.7790 9644.7679 0.0111 1.00000 1.7739 0.0000 : qR2,1(3)5,5,4,4 : v=0 4 2 2 5 5 - v=0 3 2 1 4 4 : N-methylimidazole_d2o_5bar_ar_90C_900us_06102021_1.26M : 6: 6 A 9 5 A 11 9645.2890 9645.2632 0.0258 1.00000 2.3467 0.0000 : qR2,1(3)5,6,4,5 : v=0 4 2 2 5 6 - v=0 3 2 1 4 5 : N-methylimidazole_d2o_5bar_ar_90C_900us_06102021_1.26M : 7: 4 A 19 3 A 17 10025.0590 10025.0811 -0.0221 1.00000 2.5508 0.0000 : qR1,2(3)3,4,2,3 : v=0 4 1 3 3 4 - v=0 3 1 2 2 3 : N-methylimidazole_d2o_5bar_ar_90C_900us_06102021_930k : 8: 7 A 2 6 A 2 11160.2490 11160.2503 -0.0013 1.00000 4.3675 0.0000 : qR1,4(4)6,7,5,6 : v=0 5 1 5 6 7 - v=0 4 1 4 5 6 : N-methylimidazole_d2o_5bar_ar_90C_900us_06102021_930k : 9: 7 A 1 6 A 1 11617.9540 11617.9664 -0.0124 1.00000 4.9911 0.0000 : qR0,4(4)6,7,5,6 : v=0 5 0 5 6 7 - v=0 4 0 4 5 6 : N-methylimidazole_d2o_5bar_ar_90C_900us_06102021_930k : 10: 6 A 18 5 A 18 11861.7430 11861.7194 0.0236 1.00000 2.4743 0.0000 : qR2,3(4)6,6,5,5 : v=0 5 2 4 6 6 - v=0 4 2 3 5 5 : N-methylimidazole_d2o_5bar_ar_90C_900us_06102021_930k : 11: 7 A 8 6 A 8 11862.0250 11861.9801 0.0449 1.00000 2.9641 0.0000 : qR2,3(4)6,7,5,6 : v=0 5 2 4 6 7 - v=0 4 2 3 5 6 : N-methylimidazole_d2o_5bar_ar_90C_900us_06102021_930k : 12: 6 A 20 5 A 20 12136.8600 12136.8764 -0.0164 1.00000 2.5007 0.0000 : qR2,2(4)6,6,5,5 : v=0 5 2 3 6 6 - v=0 4 2 2 5 5 : N-methylimidazole_d2o_5bar_ar_90C_900us_06102021_930k : 13: 7 A 9 6 A 9 12137.1300 12137.1312 -0.0012 1.00000 3.0087 0.0000 : qR2,2(4)6,7,5,6 : v=0 5 2 3 6 7 - v=0 4 2 2 5 6 : N-methylimidazole_d2o_5bar_ar_90C_900us_06102021_930k : 14: 7 A 3 6 A 3 12500.7250 12500.7185 0.0065 1.00000 4.5141 0.0000 : qR1,3(4)6,7,5,6 : v=0 5 1 4 6 7 - v=0 4 1 3 5 6 : N-methylimidazole_d2o_5bar_ar_90C_900us_06102021_1.26M : 15: 8 A 1 7 A 1 13808.9900 13808.9889 0.0011 1.00000 5.0210 0.0000 : qR0,5(5)7,8,6,7 : v=0 6 0 6 7 8 - v=0 5 0 5 6 7 : N-methylimidazole_d2o_5bar_ar_90C_900us_06102021_930k : 16: 7 A 37 6 A 37 14338.7120 14338.7114 0.0006 1.00000 1.4552 0.0000 : qR3,3(5)7,7,6,6 : v=0 6 3 4 7 7 - v=0 5 3 3 6 6 : N-methylimidazole_d2o_5bar_ar_90C_900us_06102021_930k : 17: 8 A 22 7 A 22 14339.0110 14339.0386 -0.0276 1.00000 1.7000 0.0000 : qR3,3(5)7,8,6,7 : v=0 6 3 4 7 8 - v=0 5 3 3 6 7 : N-methylimidazole_d2o_5bar_ar_90C_900us_06102021_1.1M : 18: 8 A 7 7 A 9 14669.5820 14669.5693 0.0127 1.00000 3.2163 0.0000 : qR2,3(5)7,8,6,7 : v=0 6 2 4 7 8 - v=0 5 2 3 6 7 : N-methylimidazole_d2o_5bar_ar_90C_900us_06102021_930k : 19: 8 A 3 7 A 3 14953.2840 14953.2721 0.0119 1.00000 4.5301 0.0000 : qR1,4(5)7,8,6,7 : v=0 6 1 5 7 8 - v=0 5 1 4 6 7 : N-methylimidazole_d2o_5bar_ar_90C_900us_06102021_930k : 20: 9 A 2 8 A 2 15544.5030 15544.5147 -0.0117 1.00000 4.2625 0.0000 : qR1,6(6)8,9,7,8 : v=0 7 1 7 8 9 - v=0 6 1 6 7 8 : N-methylimidazole_d2o_5bar_ar_90C_900us_06102021_930k : 21: 9 A 1 8 A 1 15952.5810 15952.5988 -0.0178 1.00000 4.6027 0.0000 : qR0,6(6)8,9,7,8 : v=0 7 0 7 8 9 - v=0 6 0 6 7 8 : N-methylimidazole_d2o_5bar_ar_90C_900us_06102021_930k : 22: 9 A 7 8 A 7 17234.1250 17234.1428 -0.0178 1.00000 3.0161 0.0000 : qR2,4(6)8,9,7,8 : v=0 7 2 5 8 9 - v=0 6 2 4 7 8 : N-methylimidazole_d2o_5bar_ar_90C_900us_06102021_930k : 23: 8 A 10 7 A 10 17375.6220 17375.6121 0.0099 1.00000 3.5629 0.0000 : qR1,5(6)8,8,7,7 : v=0 7 1 6 8 8 - v=0 6 1 5 7 7 : N-methylimidazole_d2o_5bar_ar_90C_900us_06102021_930k : 24: 10 A 2 9 A 2 17715.6420 17715.6319 0.0101 1.00000 3.6536 0.0000 : qR1,7(7)9,10,8,9 : v=0 8 1 8 9 10 - v=0 7 1 7 8 9 : N-methylimidazole_d2o_5bar_ar_90C_900us_06102021_930k : 25: 10 A 1 9 A 1 18061.2890 18061.2829 0.0061 1.00000 3.8572 0.0000 : qR0,7(7)9,10,8,9 : v=0 8 0 8 9 10 - v=0 7 0 7 8 9 : N-methylimidazole_d2o_5bar_ar_90C_900us_06102021_930k : 26: SVD fit: 26 Observations, 8 Parameters (scaled) Initial Average Error: 0.0200413939321334 Predicted New Error: 0.0200413939316065 Parameters: # Old New Std Dev Change/Std Sens Summary Name 1 5002.87095927739 5002.87095978480 .11181734 0.0000 .004000 5002.87(11) 1methylimidazole_water v=0 A 2 1324.52794551055 1324.52794559504 .00389120 0.0000 4.56e-5 1324.5279(39) 1methylimidazole_water v=0 B 3 1054.30991360492 1054.30991358784 .00281782 0.0000 3.75e-5 1054.3099(28) 1methylimidazole_water v=0 C 4 -.0141594516644654 -.0141594534518499 .00018699 0.0000 6.62e-6 -0.01416(19) 1methylimidazole_water v=0 DJK 5 .00196266280345202 .00196266317321746 1.7946e-5 0.0000 2.73e-7 1.963(18)e-3 1methylimidazole_water v=0 DJ 6 -.00069135684437126 -.00069135714490438 1.6952e-5 0.0000 2.72e-7 -6.91(17)e-4 1methylimidazole_water v=0 deltaJ 7 .883419893293607 .883430695005630 .36258708 0.0000 .011299 0.88(36) 1methylimidazole_water N1 CHIzz 8 -3.64655204900431 -3.64655107330330 .13119698 0.0000 .007034 -3.65(13) 1methylimidazole_water N3 CHIzz Correlation Matrix Determinant = 0.001, Largest off-diagonal element = -0.905 at 6,2 = 1methylimidazole_water v=0 deltaJ, 1methylimidazole_water v=0 B 1 2 3 4 5 6 7 8 1 1.000 2 0.367 1.000 3 -0.536 -0.609 1.000 4 -0.425 -0.089 0.228 1.000 5 0.194 0.710 0.001 -0.235 1.000 6 -0.279 -0.905 0.716 0.184 -0.591 1.000 7 0.080 0.629 -0.104 -0.222 0.603 -0.471 1.000 8 -0.066 0.140 0.086 0.071 0.137 -0.052 0.457 1.000