____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 14.XI.2008 Zbigniew KISIEL ______________________________________________________________________________ H2CCC data: Gottlieb,..Thaddeus.. J.Chem.Phys. 98,4478(1993) ______________________________________________________________________________ ! ! Reproduction of the results in the rightmost column of Table 10 of ! J.K.G.Watson, A.Roytburg, W.Ulrich, J.Mol.Spectrosc. 196, 102-119 (1999) ! NUMBER OF ATOMS = 6 (including 1 dummy atom) 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 1.080000 0.000000 0.000000 12.0000000 3 2 1 0 1.320000 121.000000 0.000000 12.0000000 4 3 2 1 1.000000 90.000000 90.000000 0.0000001 5 3 2 1 1.290000 180.000000 0.000000 12.0000000 6 2 3 4 1.080000 121.000000 -90.000000 1.0078250 TOTAL NUMBER OF PARAMETERS: 10 Parameters to be fitted: ------------------------ R( 2, 1) = 1.080000 , and at 1 more atom(s): 6 R( 3, 2) = 1.320000 R( 5, 3) = 1.290000 A( 3, 2, 1) = 121.000000 , and at 1 more atom(s): 6 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 =288783.00000 B = 10588.63900 C = 10203.96600 Isotopic species 2: A =145155.20000 B = 9402.84000 C = 8818.13500 Isotopic species 3: A =288880.00000 B = 10278.63700 C = 9915.82700 Isotopic species 4: A =288610.00000 B = 10584.69900 C = 10200.49700 Isotopic species 5: A =288860.00000 B = 10180.31600 C = 9824.22200 ISOTOPIC SPECIES 2, changes from parent species: atom no.,parameter no.,value 1 4 2.0141018 atom no.,parameter no.,value 6 4 2.0141018 ISOTOPIC SPECIES 3, changes from parent species: atom no.,parameter no.,value 2 4 13.0033548 ISOTOPIC SPECIES 4, changes from parent species: atom no.,parameter no.,value 3 4 13.0033548 ISOTOPIC SPECIES 5, changes from parent species: atom no.,parameter no.,value 5 4 13.0033548 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 7: Chi-squared = 0.0000026053 ALAMDA = 0.10E-09 Constants (value,error,change): R( 2, 1) = 1.08459 +- 0.00202 -0.000002 R( 3, 2) = 1.32508 +- 0.00074 0.000001 R( 5, 3) = 1.29539 +- 0.00166 0.000004 A( 3, 2, 1) = 120.05989 +- 0.17332 -0.000317 c_a = -0.11713 +- 0.02627 -0.000011 c_b = -0.13215 +- 0.02533 -0.000055 c_c = -0.13119 +- 0.02564 -0.000057 d_a = 0.08009 +- 0.01561 0.000007 d_b = 0.52449 +- 0.08002 0.000169 d_c = 0.54466 +- 0.08126 0.000178 ------------------------------------------------------------------------------ ITERATION 8 ------------------------------------------------------------------------------ Isot.species 1: A =288893.24267 B = 10588.56254 C = 10204.02640 I.a = 1.74936 I.b = 47.72876 I.c = 49.52741 incr. from c.a = -0.15611 c.b = -0.91362 c.c = -0.92370 incr. from d.a = 0.12931 d.b = 0.84680 d.c = 0.87936 Isot.species 2: A =145154.41701 B = 9402.83811 C = 8818.13670 I.a = 3.48166 I.b = 53.74750 I.c = 57.31132 incr. from c.a = -0.22069 c.b = -0.96855 c.c = -0.99279 incr. from d.a = 0.15276 d.b = 1.00035 d.c = 1.03882 Isot.species 3: A =288748.01214 B = 10278.65876 C = 9915.80701 I.a = 1.75024 I.b = 49.16780 I.c = 50.96701 incr. from c.a = -0.15611 c.b = -0.92735 c.c = -0.93708 incr. from d.a = 0.13019 d.b = 0.85256 d.c = 0.88535 Isot.species 4: A =288748.01214 B = 10584.76011 C = 10200.44890 I.a = 1.75024 I.b = 47.74591 I.c = 49.54478 incr. from c.a = -0.15611 c.b = -0.91373 c.c = -0.92381 incr. from d.a = 0.13019 d.b = 0.85256 d.c = 0.88535 Isot.species 5: A =288748.01214 B = 10180.31092 C = 9824.22817 I.a = 1.75024 I.b = 49.64279 I.c = 51.44211 incr. from c.a = -0.15611 c.b = -0.93185 c.c = -0.94148 incr. from d.a = 0.13019 d.b = 0.85256 d.c = 0.88535 I.obs, I.obs-calc and derivatives: 1.75003 0.00067 ... 3.131 0.000 0.000 -0.034 1.333 0.000 0.000 1.615 0.000 0.000 47.72842 -0.00034 ... 3.520 35.947 33.370 0.115 0.000 6.913 0.000 0.000 1.615 0.000 49.52770 0.00029 ... 6.765 35.956 33.378 0.080 0.000 0.000 7.041 0.000 0.000 1.615 3.48165 -0.00002 ... 6.342 0.000 0.000 -0.069 1.884 0.000 0.000 1.907 0.000 0.000 53.74749 -0.00001 ... 6.684 40.176 35.493 0.219 0.000 7.329 0.000 0.000 1.907 0.000 57.31133 0.00001 ... 13.175 40.190 35.505 0.148 0.000 0.000 7.567 0.000 0.000 1.907 1.74944 -0.00080 ... 3.131 0.000 0.000 -0.034 1.333 0.000 0.000 1.626 0.000 0.000 49.16790 0.00010 ... 3.458 37.440 34.118 0.113 0.000 7.017 0.000 0.000 1.626 0.000 50.96690 -0.00010 ... 6.704 37.449 34.126 0.078 0.000 0.000 7.143 0.000 0.000 1.626 1.75108 0.00084 ... 3.131 0.000 0.000 -0.034 1.333 0.000 0.000 1.626 0.000 0.000 47.74619 0.00028 ... 3.525 36.025 33.304 0.115 0.000 6.914 0.000 0.000 1.626 0.000 49.54455 -0.00023 ... 6.771 36.034 33.312 0.080 0.000 0.000 7.042 0.000 0.000 1.626 1.74956 -0.00068 ... 3.131 0.000 0.000 -0.034 1.333 0.000 0.000 1.626 0.000 0.000 49.64276 -0.00002 ... 3.593 36.957 35.237 0.118 0.000 7.051 0.000 0.000 1.626 0.000 51.44214 0.00003 ... 6.839 36.965 35.245 0.082 0.000 0.000 7.176 0.000 0.000 1.626 ______________________________________________________________________________ FINAL RESULTS OF LEAST SQUARES FIT: R( 2, 1) = 1.084589 +- 0.002016 and at N= 6 R( 3, 2) = 1.325077 +- 0.000741 R( 5, 3) = 1.295392 +- 0.001666 A( 3, 2, 1) = 120.059895 +- 0.173379 and at N= 6 c_a = -0.117135 +- 0.026267 c_b = -0.132151 +- 0.025346 c_c = -0.131194 +- 0.025650 d_a = 0.080093 +- 0.015609 d_b = 0.524487 +- 0.080055 d_c = 0.544658 +- 0.081296 Chi-squared = 0.0000026053 Deviation of fit = 0.000722 Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 1.75003 1.74936 0.00067 288783.0000 288893.2427 -110.2427 1 b 47.72842 47.72876 -0.00034 10588.6390 10588.5625 0.0765 1 c 49.52770 49.52741 0.00029 10203.9660 10204.0264 -0.0604 2 a 3.48165 3.48166 -0.00002 145155.2000 145154.4170 0.7830 2 b 53.74749 53.74750 -0.00001 9402.8400 9402.8381 0.0019 2 c 57.31133 57.31132 0.00001 8818.1350 8818.1367 -0.0017 3 a 1.74944 1.75024 -0.00080 288880.0000 288748.0121 131.9879 3 b 49.16790 49.16780 0.00010 10278.6370 10278.6588 -0.0218 3 c 50.96690 50.96701 -0.00010 9915.8270 9915.8070 0.0200 4 a 1.75108 1.75024 0.00084 288610.0000 288748.0121 -138.0121 4 b 47.74619 47.74591 0.00028 10584.6990 10584.7601 -0.0611 4 c 49.54455 49.54478 -0.00023 10200.4970 10200.4489 0.0481 5 a 1.74956 1.75024 -0.00068 288860.0000 288748.0121 111.9879 5 b 49.64276 49.64279 -0.00002 10180.3160 10180.3109 0.0051 5 c 51.44214 51.44211 0.00003 9824.2220 9824.2282 -0.0062 Correlation coefficients: 1 2 3 4 5 6 7 8 1: R( 2, 1) 1.000 2: R( 3, 2) -0.367 1.000 3: R( 5, 3) -0.273 0.392 1.000 4: A( 3, 2, 1) -0.270 -0.300 -0.795 1.000 5: c_a -0.806 0.054 -0.306 0.779 1.000 6: c_b 0.187 -0.512 -0.961 0.888 0.418 1.000 7: c_c 0.537 -0.585 -0.931 0.656 0.053 0.927 1.000 8: d_a 0.802 -0.054 0.304 -0.775 -0.999 -0.415 -0.052 1.000 9: d_b -0.071 0.383 0.927 -0.938 -0.522 -0.982 -0.863 0.519 10: d_c -0.624 0.504 0.887 -0.580 0.050 -0.874 -0.985 -0.049 9 10 9: d_b 1.000 10: d_c 0.821 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 -1.759920 -0.938714 0.000000 1.0078250 2 -1.216644 0.000000 0.000000 12.0000000 3 0.108434 0.000000 0.000000 12.0000000 4 0.108434 0.000000 -1.000000 0.0000001 5 1.403826 0.000000 0.000000 12.0000000 6 -1.759920 0.938714 0.000000 1.0078250 ______________________________________________________________________________ Terms in I.fitted = I.rigid + eps Ni (I_a)rig (I_b)rig (I_c)rig eps_a eps_b^** eps_c 1 1.77616 47.79559 49.57175 -0.02680 -0.06682 -0.04434 2 3.54959 53.71570 57.26529 -0.06793 0.03180 0.04603 3 1.77616 49.24259 51.01875 -0.02592 -0.07479 -0.05174 4 1.77616 47.80708 49.58324 -0.02592 -0.06117 -0.03846 5 1.77616 49.72208 51.49824 -0.02592 -0.07929 -0.05613 ** 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. ______________________________________________________________________________