____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 29.X.2002 Zbigniew KISIEL ______________________________________________________________________________ HNCO - constants from K.Yamada, J.Mol.Spectrosc. 79,323(1980) ______________________________________________________________________________ ! ! Data set reproducing the HNCO fit in Table 9 of ! J.K.G.Watson, A.Roytburg, W.Ulrich, J.Mol.Spectrosc. 196, 102-119 (1999) ! NUMBER OF ATOMS = 4 NO NA NB NC NO.NA NO.NA.NB NO.NA.NB.NC MASS 1 0 0 0 0.000000 0.000000 0.000000 1.0078250 2 1 0 0 1.000000 0.000000 0.000000 14.0030740 3 2 1 0 1.220000 123.000000 0.000000 12.0000000 4 3 2 1 1.160000 -170.000000 0.000000 15.9949146 TOTAL NUMBER OF PARAMETERS: 11 Parameters to be fitted: ------------------------ R( 2, 1) = 1.000000 R( 3, 2) = 1.220000 R( 4, 3) = 1.160000 A( 3, 2, 1) = 123.000000 A( 4, 3, 2) = -170.000000 c_a = 0.001000 c_b = 0.001000 c_c = 0.001000 d_a = 0.001000 d_b = 0.001000 d_c = 0.001000 NO OF CONSTANTS TO FIT TO: 15 A =918504.40000 B = 11071.00825 C = 10910.57553 Isotopic species 2: A =908968.20000 B = 10737.83040 C = 10585.46530 Isotopic species 3: A =916293.80000 B = 11071.47980 C = 10910.73070 Isotopic species 4: A =918416.51000 B = 10470.89559 C = 10327.24228 Isotopic species 5: A =512472.30000 B = 10313.71310 C = 10079.67613 ISOTOPIC SPECIES 2, changes from parent species: atom no.,parameter no.,value 2 4 15.0001077 ISOTOPIC SPECIES 3, changes from parent species: atom no.,parameter no.,value 3 4 13.0033548 ISOTOPIC SPECIES 4, changes from parent species: atom no.,parameter no.,value 4 4 17.9991604 ISOTOPIC SPECIES 5, changes from parent species: atom no.,parameter no.,value 1 4 2.0141022 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 6: Chi-squared = 0.0000001092 ALAMDA = 0.10E-08 Constants (value,error,change): R( 2, 1) = 1.01296 +- 0.00171 0.000070 R( 3, 2) = 1.21301 +- 0.00030 -0.000013 R( 4, 3) = 1.16373 +- 0.00022 -0.000020 A( 3, 2, 1) = 123.42445 +- 0.23303 -0.002397 A( 4, 3, 2) = -172.55072 +- 0.31948 0.006649 c_a = -0.09137 +- 0.00682 -0.000028 c_b = 0.06038 +- 0.00425 0.000589 c_c = 0.06073 +- 0.00453 0.000627 d_a = 0.00541 +- 0.00238 -0.000071 d_b = -0.11775 +- 0.00937 -0.001213 d_c = -0.09020 +- 0.01179 -0.001445 ------------------------------------------------------------------------------ ITERATION 7 ------------------------------------------------------------------------------ Isot.species 1: A =918560.50782 B = 11070.96492 C = 10910.61647 I.a = 0.55019 I.b = 45.64905 I.c = 46.31993 incr. from c.a = -0.07141 c.b = 0.40717 c.c = 0.41228 incr. from d.a = 0.01079 d.b = -0.23488 d.c = -0.17991 Isot.species 2: A =908996.15952 B = 10737.82392 C = 10585.47178 I.a = 0.55597 I.b = 47.06531 I.c = 47.74270 incr. from c.a = -0.07176 c.b = 0.41344 c.c = 0.41858 incr. from d.a = 0.01088 d.b = -0.23668 d.c = -0.18129 Isot.species 3: A =916302.24331 B = 11071.50756 C = 10910.70465 I.a = 0.55154 I.b = 45.64681 I.c = 46.31956 incr. from c.a = -0.07149 c.b = 0.40717 c.c = 0.41229 incr. from d.a = 0.01090 d.b = -0.23713 d.c = -0.18163 Isot.species 4: A =918329.01990 B = 10470.91492 C = 10327.22354 I.a = 0.55032 I.b = 48.26503 I.c = 48.93658 incr. from c.a = -0.07141 c.b = 0.41868 c.c = 0.42379 incr. from d.a = 0.01092 d.b = -0.23773 d.c = -0.18210 Isot.species 5: A =512470.94310 B = 10313.71341 C = 10079.67582 I.a = 0.98616 I.b = 49.00068 I.c = 50.13842 incr. from c.a = -0.09485 c.b = 0.42171 c.c = 0.42904 incr. from d.a = 0.01207 d.b = -0.26259 d.c = -0.20114 I.obs, I.obs-calc and derivatives: 0.55022 0.00003 ... 1.044 0.074 0.002 -0.015 0.001 0.782 0.000 0.000 1.995 0.000 0.000 45.64887 -0.00018 ... 2.343 37.410 37.473 0.051 -0.025 0.000 6.744 0.000 0.000 1.995 0.000 46.32011 0.00017 ... 3.457 37.489 37.476 0.035 -0.024 0.000 0.000 6.789 0.000 0.000 1.995 0.55599 0.00002 ... 1.054 0.075 0.003 -0.015 0.002 0.785 0.000 0.000 2.010 0.000 0.000 47.06528 -0.00003 ... 2.300 38.944 38.344 0.051 -0.028 0.000 6.847 0.000 0.000 2.010 0.000 47.74273 0.00003 ... 3.425 39.023 38.347 0.035 -0.026 0.000 0.000 6.892 0.000 0.000 2.010 0.55155 0.00001 ... 1.043 0.076 0.003 -0.015 0.002 0.782 0.000 0.000 2.014 0.000 0.000 45.64693 0.00011 ... 2.343 37.413 37.471 0.051 -0.025 0.000 6.744 0.000 0.000 2.014 0.000 46.31945 -0.00011 ... 3.456 37.494 37.474 0.035 -0.024 0.000 0.000 6.789 0.000 0.000 2.014 0.55027 -0.00005 ... 1.044 0.074 0.002 -0.015 0.001 0.782 0.000 0.000 2.019 0.000 0.000 48.26512 0.00009 ... 2.409 38.965 40.286 0.053 -0.027 0.000 6.934 0.000 0.000 2.019 0.000 48.93649 -0.00009 ... 3.523 39.044 40.289 0.037 -0.026 0.000 0.000 6.978 0.000 0.000 2.019 0.98616 0.00000 ... 1.883 0.115 -0.003 -0.028 -0.009 1.037 0.005 0.000 2.228 0.002 0.000 49.00069 0.00000 ... 4.766 39.630 38.841 0.099 -0.005 0.001 6.979 0.000 0.002 2.228 0.000 50.13842 0.00000 ... 6.749 39.750 38.838 0.069 -0.014 0.000 0.000 7.065 0.000 0.000 2.230 ______________________________________________________________________________ FINAL RESULTS OF LEAST SQUARES FIT: R( 2, 1) = 1.012953 +- 0.001701 R( 3, 2) = 1.213007 +- 0.000301 R( 4, 3) = 1.163729 +- 0.000217 A( 3, 2, 1) = 123.424805 +- 0.232483 A( 4, 3, 2) = -172.551192 +- 0.319622 c_a = -0.091369 +- 0.006794 c_b = 0.060378 +- 0.004258 c_c = 0.060730 +- 0.004544 d_a = 0.005411 +- 0.002393 d_b = -0.117751 +- 0.009387 d_c = -0.090194 +- 0.011819 Chi-squared = 0.0000001092 Deviation of fit = 0.000165 Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 0.55022 0.55019 0.00003 918504.4000 918560.5078 -56.1078 1 b 45.64887 45.64905 -0.00018 11071.0083 11070.9649 0.0433 1 c 46.32011 46.31993 0.00017 10910.5755 10910.6165 -0.0409 2 a 0.55599 0.55597 0.00002 908968.2000 908996.1595 -27.9595 2 b 47.06528 47.06531 -0.00003 10737.8304 10737.8239 0.0065 2 c 47.74273 47.74270 0.00003 10585.4653 10585.4718 -0.0065 3 a 0.55155 0.55154 0.00001 916293.8000 916302.2433 -8.4433 3 b 45.64693 45.64681 0.00011 11071.4798 11071.5076 -0.0278 3 c 46.31945 46.31956 -0.00011 10910.7307 10910.7046 0.0261 4 a 0.55027 0.55032 -0.00005 918416.5100 918329.0199 87.4901 4 b 48.26512 48.26503 0.00009 10470.8956 10470.9149 -0.0193 4 c 48.93649 48.93658 -0.00009 10327.2423 10327.2235 0.0187 5 a 0.98616 0.98616 0.00000 512472.3000 512470.9431 1.3569 5 b 49.00069 49.00068 0.00000 10313.7131 10313.7134 -0.0003 5 c 50.13842 50.13842 0.00000 10079.6761 10079.6758 0.0003 Correlation coefficients: 1 2 3 4 5 6 7 8 1: R( 2, 1) 1.000 2: R( 3, 2) 0.616 1.000 3: R( 4, 3) 0.378 0.608 1.000 4: A( 3, 2, 1) -0.958 -0.764 -0.551 1.000 5: A( 4, 3, 2) 0.914 0.753 0.476 -0.976 1.000 6: c_a -0.714 -0.305 -0.342 0.592 -0.416 1.000 7: c_b 0.249 -0.271 -0.648 -0.106 0.239 0.169 1.000 8: c_c 0.544 -0.147 -0.497 -0.348 0.400 -0.257 0.901 1.000 9: d_a -0.368 -0.523 -0.211 0.524 -0.687 -0.372 -0.378 -0.207 10: d_b -0.120 0.230 0.667 0.005 -0.164 -0.333 -0.966 -0.793 11: d_c -0.755 -0.141 0.264 0.585 -0.611 0.439 -0.769 -0.948 9 10 11 9: d_a 1.000 10: d_b 0.431 1.000 11: d_c 0.279 0.668 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 -1.859163 -0.656900 0.000000 1.0078250 2 -1.200943 0.113048 0.000000 14.0030740 3 0.002758 -0.036923 0.000000 12.0000000 4 1.166465 -0.029878 0.000000 15.9949146 ______________________________________________________________________________ Terms in I.fitted = I.rigid + eps Ni (I_a)rig (I_b)rig (I_c)rig eps_a eps_b^** eps_c 1 0.61080 45.47675 46.08756 -0.06062 0.17229 0.23238 2 0.61686 46.88855 47.50541 -0.06089 0.17676 0.23729 3 0.61213 45.47677 46.08890 -0.06059 0.17004 0.23066 4 0.61081 48.08408 48.69489 -0.06049 0.18095 0.24169 5 1.06877 48.84174 49.91051 -0.08261 0.15894 0.22791 ** 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. ______________________________________________________________________________