____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 29.X.2002 Zbigniew KISIEL ______________________________________________________________________________ HCN - constants from Pearson,Cresswell,Winnewissers Z.Nat. 31a,1394(1976) ______________________________________________________________________________ ! ! Data set reproducing the results in column 1, Table 7 of ! J.K.G.Watson, A.Roytburg, W.Ulrich, J.Mol.Spectrosc. 196, 102-119 (1999) ! NUMBER OF ATOMS = 3 NO NA NB NC NO.NA NO.NA.NB NO.NA.NB.NC MASS 1 0 0 0 0.000000 0.000000 0.000000 1.0078252 2 1 0 0 1.062000 0.000000 0.000000 12.0000000 3 2 1 0 1.157000 180.000000 0.000000 14.0030744 ! ! The parameter set is for an r.m(1L) fit, to reproduce the r0 fit FIX the ! values of the two rm parameters to zero ! TOTAL NUMBER OF PARAMETERS: 4 Parameters to be fitted: ------------------------ R( 2, 1) = 1.062000 R( 3, 2) = 1.157000 c_b = 0.000000 Laurie d_H( 2, 1) = 0.000000 ! ! Only B constants since this is a linear molecule ! NO OF CONSTANTS TO FIT TO: 8 B = 44315.97570 Isotopic species 2: B = 43170.14000 Isotopic species 3: B = 43027.64400 Isotopic species 4: B = 41863.95300 Isotopic species 5: B = 36207.46270 Isotopic species 6: B = 35587.61900 Isotopic species 7: B = 35169.79100 Isotopic species 8: B = 34531.27600 ! ! 1H 13C 14N ! ISOTOPIC SPECIES 2, changes from parent species: atom no.,parameter no.,value 2 4 13.0033544 ! ! 1H 12C 15N ! ISOTOPIC SPECIES 3, changes from parent species: atom no.,parameter no.,value 3 4 15.0001077 ! ! 1H 13C 15N ! ISOTOPIC SPECIES 4, changes from parent species: atom no.,parameter no.,value 2 4 13.0033544 atom no.,parameter no.,value 3 4 15.0001077 ! ! 2H 12C 14N ! ISOTOPIC SPECIES 5, changes from parent species: atom no.,parameter no.,value 1 4 2.0141022 ! ! 2H 13C 14N ! ISOTOPIC SPECIES 6, changes from parent species: atom no.,parameter no.,value 1 4 2.0141022 atom no.,parameter no.,value 2 4 13.0033544 ! ! 2H 12C 15N ! ISOTOPIC SPECIES 7, changes from parent species: atom no.,parameter no.,value 1 4 2.0141022 atom no.,parameter no.,value 3 4 15.0001077 ! ! 2H 13C 15N ! ISOTOPIC SPECIES 8, changes from parent species: atom no.,parameter no.,value 1 4 2.0141022 atom no.,parameter no.,value 2 4 13.0033544 atom no.,parameter no.,value 3 4 15.0001077 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 5: Chi-squared = 0.0000000089 ALAMDA = 0.10E-07 Constants (value,error,change): R( 2, 1) = 1.06422 +- 0.00033 0.000276 R( 3, 2) = 1.15338 +- 0.00011 -0.000087 c_b = 0.02109 +- 0.00111 0.000950 Laurie d_H( 2, 1) = -0.00583 +- 0.00094 -0.000797 ------------------------------------------------------------------------------ ITERATION 6 ------------------------------------------------------------------------------ Isot.species 1: A =************ B = 44315.79940 C = 44593.64629 I.a = 0.00000 I.b = 11.40404 I.c = 11.33298 incr. from c.a = 0.00000 c.b = 0.07105 c.c = 0.00000 r( 2, 1) = 1.06422(rigid) + -0.00593(Laurie) = 1.05829 Isot.species 2: A =************ B = 43170.07472 C = 43437.20567 I.a = 0.00000 I.b = 11.70670 I.c = 11.63470 incr. from c.a = 0.00000 c.b = 0.07199 c.c = 0.00000 r( 2, 1) = 1.06422(rigid) + -0.00593(Laurie) = 1.05830 Isot.species 3: A =************ B = 43027.69043 C = 43293.49953 I.a = 0.00000 I.b = 11.74544 I.c = 11.67332 incr. from c.a = 0.00000 c.b = 0.07211 c.c = 0.00000 r( 2, 1) = 1.06422(rigid) + -0.00593(Laurie) = 1.05829 Isot.species 4: A =************ B = 41864.12518 C = 42119.21470 I.a = 0.00000 I.b = 12.07189 I.c = 11.99878 incr. from c.a = 0.00000 c.b = 0.07311 c.c = 0.00000 r( 2, 1) = 1.06422(rigid) + -0.00592(Laurie) = 1.05830 Isot.species 5: A =************ B = 36207.57228 C = 36412.70566 I.a = 0.00000 I.b = 13.95783 I.c = 13.87919 incr. from c.a = 0.00000 c.b = 0.07863 c.c = 0.00000 r( 2, 1) = 1.06422(rigid) + -0.00427(Laurie) = 1.05995 Isot.species 6: A =************ B = 35587.64219 C = 35787.52503 I.a = 0.00000 I.b = 14.20097 I.c = 14.12165 incr. from c.a = 0.00000 c.b = 0.07932 c.c = 0.00000 r( 2, 1) = 1.06422(rigid) + -0.00427(Laurie) = 1.05995 Isot.species 7: A =************ B = 35169.77577 C = 35366.14522 I.a = 0.00000 I.b = 14.36970 I.c = 14.28991 incr. from c.a = 0.00000 c.b = 0.07979 c.c = 0.00000 r( 2, 1) = 1.06422(rigid) + -0.00427(Laurie) = 1.05995 Isot.species 8: A =************ B = 34531.17036 C = 34722.21086 I.a = 0.00000 I.b = 14.63544 I.c = 14.55492 incr. from c.a = 0.00000 c.b = 0.08052 c.c = 0.00000 r( 2, 1) = 1.06422(rigid) + -0.00426(Laurie) = 1.05996 I.obs, I.obs-calc and derivatives: 11.40399 -0.00005 ... 3.269 16.714 3.366 3.319 11.70668 -0.00002 ... 3.228 17.275 3.411 3.275 11.74545 0.00001 ... 3.312 17.266 3.417 3.360 12.07194 0.00005 ... 3.271 17.868 3.464 3.316 13.95787 0.00004 ... 6.303 18.343 3.725 4.610 14.20098 0.00001 ... 6.233 18.828 3.758 4.553 14.36969 -0.00001 ... 6.393 18.973 3.780 4.670 14.63540 -0.00004 ... 6.322 19.498 3.815 4.612 ______________________________________________________________________________ FINAL RESULTS OF LEAST SQUARES FIT: R( 2, 1) = 1.064222 +- 0.000329 R( 3, 2) = 1.153381 +- 0.000112 c_b = 0.021107 +- 0.001113 Laurie d_H( 2, 1) = -0.005842 +- 0.000950 Chi-squared = 0.0000000089 Deviation of fit = 0.000047 Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 b 11.40399 11.40404 -0.00005 44315.9757 44315.7994 0.1763 2 b 11.70668 11.70670 -0.00002 43170.1400 43170.0747 0.0653 3 b 11.74545 11.74544 0.00001 43027.6440 43027.6904 -0.0464 4 b 12.07194 12.07189 0.00005 41863.9530 41864.1252 -0.1722 5 b 13.95787 13.95783 0.00004 36207.4627 36207.5723 -0.1096 6 b 14.20098 14.20097 0.00001 35587.6190 35587.6422 -0.0232 7 b 14.36969 14.36970 -0.00001 35169.7910 35169.7758 0.0152 8 b 14.63540 14.63544 -0.00004 34531.2760 34531.1704 0.1056 Correlation coefficients: 1 2 3 4 1: R( 2, 1) 1.000 2: R( 3, 2) -0.775 1.000 3: c_b 0.941 -0.942 1.000 4: Laurie d_H( 2, 1) -0.999 0.784 -0.947 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 -1.622453 0.000000 0.000000 1.0078252 2 -0.558231 0.000000 0.000000 12.0000000 3 0.595149 0.000000 0.000000 14.0030744 ______________________________________________________________________________ Terms in I.fitted = I.rigid + eps Ni (I_a)rig (I_b)rig (I_c)rig eps_a eps_b^** eps_c 1 0.00000 11.35234 11.35234 0.00000 0.05169 -0.01936 2 0.00000 11.65381 11.65381 0.00000 0.05288 -0.01911 3 0.00000 11.69292 11.69292 0.00000 0.05251 -0.01960 4 0.00000 12.01812 12.01812 0.00000 0.05376 -0.01935 5 0.00000 13.90608 13.90608 0.00000 0.05174 -0.02689 6 0.00000 14.14821 14.14821 0.00000 0.05276 -0.02655 7 0.00000 14.31715 14.31715 0.00000 0.05255 -0.02724 8 0.00000 14.58182 14.58182 0.00000 0.05362 -0.02690 ** Only this value is the total EPSILON for the degenerate constant in linear and symmetric tops, the other value does not contain the rm() c and d contributions. ______________________________________________________________________________