____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 29.X.2002 Zbigniew KISIEL ______________________________________________________________________________ OCSe, Guennec,Wlodarczak,Demaison... J.Mol.Spectrosc. 157,419(1993) ______________________________________________________________________________ ! ! Data set reproducing the results for OCSe from Table 6 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 15.9949146 2 1 0 0 1.153730 0.000000 0.000000 12.0000000 3 2 1 0 1.709490 180.000000 0.000000 73.9224766 TOTAL NUMBER OF PARAMETERS: 4 Parameters to be fitted: ------------------------ R( 2, 1) = 1.153730 R( 3, 2) = 1.709490 c_b = 0.001000 d_b = 0.001000 NO OF CONSTANTS TO FIT TO: 27 B = 4095.82780 Isotopic species 2: B = 4068.44316 Isotopic species 3: B = 4055.24272 Isotopic species 4: B = 4042.41682 Isotopic species 5: B = 4017.65371 Isotopic species 6: B = 3994.06611 Isotopic species 7: B = 4059.23718 Isotopic species 8: B = 4031.47843 Isotopic species 9: B = 4018.09727 Isotopic species 10: B = 4005.09632 Isotopic species 11: B = 3979.99214 Isotopic species 12: B = 3956.07864 Isotopic species 13: B = 3913.05696 Isotopic species 14: B = 3900.01980 Isotopic species 15: B = 3887.34872 Isotopic species 16: B = 3862.88461 Isotopic species 17: B = 3839.58620 Isotopic species 18: B = 3799.05008 Isotopic species 19: B = 3772.29886 Isotopic species 20: B = 3759.40347 Isotopic species 21: B = 3746.87476 Isotopic species 22: B = 3722.68279 Isotopic species 23: B = 3699.63943 Isotopic species 24: B = 3742.94571 Isotopic species 25: B = 3717.20067 Isotopic species 26: B = 3692.69951 Isotopic species 27: B = 3669.36001 ISOTOPIC SPECIES 2, changes from parent species: atom no.,parameter no.,value 3 4 75.9192141 ISOTOPIC SPECIES 3, changes from parent species: atom no.,parameter no.,value 3 4 76.9199146 ISOTOPIC SPECIES 4, changes from parent species: atom no.,parameter no.,value 3 4 77.9173095 ISOTOPIC SPECIES 5, changes from parent species: atom no.,parameter no.,value 3 4 79.9165218 ISOTOPIC SPECIES 6, changes from parent species: atom no.,parameter no.,value 3 4 81.9167000 ISOTOPIC SPECIES 7, changes from parent species: atom no.,parameter no.,value 2 4 13.0033548 ISOTOPIC SPECIES 8, changes from parent species: atom no.,parameter no.,value 2 4 13.0033548 atom no.,parameter no.,value 3 4 75.9192141 ISOTOPIC SPECIES 9, changes from parent species: atom no.,parameter no.,value 2 4 13.0033548 atom no.,parameter no.,value 3 4 76.9199146 ISOTOPIC SPECIES 10, changes from parent species: atom no.,parameter no.,value 2 4 13.0033548 atom no.,parameter no.,value 3 4 77.9173095 ISOTOPIC SPECIES 11, changes from parent species: atom no.,parameter no.,value 2 4 13.0033548 atom no.,parameter no.,value 3 4 79.9165218 ISOTOPIC SPECIES 12, changes from parent species: atom no.,parameter no.,value 2 4 13.0033548 atom no.,parameter no.,value 3 4 81.9167000 ISOTOPIC SPECIES 13, changes from parent species: atom no.,parameter no.,value 1 4 16.9991315 atom no.,parameter no.,value 3 4 75.9192141 ISOTOPIC SPECIES 14, changes from parent species: atom no.,parameter no.,value 1 4 16.9991315 atom no.,parameter no.,value 3 4 76.9199146 ISOTOPIC SPECIES 15, changes from parent species: atom no.,parameter no.,value 1 4 16.9991315 atom no.,parameter no.,value 3 4 77.9173095 ISOTOPIC SPECIES 16, changes from parent species: atom no.,parameter no.,value 1 4 16.9991315 atom no.,parameter no.,value 3 4 79.9165218 ISOTOPIC SPECIES 17, changes from parent species: atom no.,parameter no.,value 1 4 16.9991315 atom no.,parameter no.,value 3 4 81.9167000 ISOTOPIC SPECIES 18, changes from parent species: atom no.,parameter no.,value 1 4 17.9991604 ISOTOPIC SPECIES 19, changes from parent species: atom no.,parameter no.,value 1 4 17.9991604 atom no.,parameter no.,value 3 4 75.9192141 ISOTOPIC SPECIES 20, changes from parent species: atom no.,parameter no.,value 1 4 17.9991604 atom no.,parameter no.,value 3 4 76.9199146 ISOTOPIC SPECIES 21, changes from parent species: atom no.,parameter no.,value 1 4 17.9991604 atom no.,parameter no.,value 3 4 77.9173095 ISOTOPIC SPECIES 22, changes from parent species: atom no.,parameter no.,value 1 4 17.9991604 atom no.,parameter no.,value 3 4 79.9165218 ISOTOPIC SPECIES 23, changes from parent species: atom no.,parameter no.,value 1 4 17.9991604 atom no.,parameter no.,value 3 4 81.9167000 ISOTOPIC SPECIES 24, changes from parent species: atom no.,parameter no.,value 1 4 17.9991604 atom no.,parameter no.,value 2 4 13.0033548 atom no.,parameter no.,value 3 4 75.9192141 ISOTOPIC SPECIES 25, changes from parent species: atom no.,parameter no.,value 1 4 17.9991604 atom no.,parameter no.,value 2 4 13.0033548 atom no.,parameter no.,value 3 4 77.9173095 ISOTOPIC SPECIES 26, changes from parent species: atom no.,parameter no.,value 1 4 17.9991604 atom no.,parameter no.,value 2 4 13.0033548 atom no.,parameter no.,value 3 4 79.9165218 ISOTOPIC SPECIES 27, changes from parent species: atom no.,parameter no.,value 1 4 17.9991604 atom no.,parameter no.,value 2 4 13.0033548 atom no.,parameter no.,value 3 4 81.9167000 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 6: Chi-squared = 0.0000000830 ALAMDA = 0.10E-08 Constants (value,error,change): R( 2, 1) = 1.15373 +- 0.00002 -0.000005 R( 3, 2) = 1.70949 +- 0.00002 0.000004 c_b = 0.05304 +- 0.00029 0.000060 d_b = -0.07298 +- 0.00096 -0.000206 ------------------------------------------------------------------------------ ITERATION 7 ------------------------------------------------------------------------------ Isot.species 1: A =************ B = 4095.82757 C = 4107.06576 I.a = 0.00000 I.b = 123.38874 I.c = 123.05111 incr. from c.a = 0.00000 c.b = 0.58832 c.c = 0.00000 incr. from d.a = 0.00000 d.b = -0.25069 d.c = 0.00000 Isot.species 2: A =************ B = 4068.44227 C = 4079.58065 I.a = 0.00000 I.b = 124.21929 I.c = 123.88014 incr. from c.a = 0.00000 c.b = 0.59030 c.c = 0.00000 incr. from d.a = 0.00000 d.b = -0.25115 d.c = 0.00000 Isot.species 3: A =************ B = 4055.24191 C = 4066.33225 I.a = 0.00000 I.b = 124.62364 I.c = 124.28375 incr. from c.a = 0.00000 c.b = 0.59126 c.c = 0.00000 incr. from d.a = 0.00000 d.b = -0.25137 d.c = 0.00000 Isot.species 4: A =************ B = 4042.41598 C = 4053.45968 I.a = 0.00000 I.b = 125.01905 I.c = 124.67844 incr. from c.a = 0.00000 c.b = 0.59220 c.c = 0.00000 incr. from d.a = 0.00000 d.b = -0.25158 d.c = 0.00000 Isot.species 5: A =************ B = 4017.65292 C = 4028.60671 I.a = 0.00000 I.b = 125.78961 I.c = 125.44759 incr. from c.a = 0.00000 c.b = 0.59402 c.c = 0.00000 incr. from d.a = 0.00000 d.b = -0.25200 d.c = 0.00000 Isot.species 6: A =************ B = 3994.06504 C = 4004.93334 I.a = 0.00000 I.b = 126.53249 I.c = 126.18912 incr. from c.a = 0.00000 c.b = 0.59578 c.c = 0.00000 incr. from d.a = 0.00000 d.b = -0.25240 d.c = 0.00000 Isot.species 7: A =************ B = 4059.23933 C = 4070.21832 I.a = 0.00000 I.b = 124.50091 I.c = 124.16509 incr. from c.a = 0.00000 c.b = 0.59098 c.c = 0.00000 incr. from d.a = 0.00000 d.b = -0.25515 d.c = 0.00000 Isot.species 8: A =************ B = 4031.48037 C = 4042.35989 I.a = 0.00000 I.b = 125.35817 I.c = 125.02079 incr. from c.a = 0.00000 c.b = 0.59301 c.c = 0.00000 incr. from d.a = 0.00000 d.b = -0.25563 d.c = 0.00000 Isot.species 9: A =************ B = 4018.09922 C = 4028.93086 I.a = 0.00000 I.b = 125.77564 I.c = 125.43750 incr. from c.a = 0.00000 c.b = 0.59400 c.c = 0.00000 incr. from d.a = 0.00000 d.b = -0.25586 d.c = 0.00000 Isot.species 10: A =************ B = 4005.09721 C = 4015.88237 I.a = 0.00000 I.b = 126.18396 I.c = 125.84507 incr. from c.a = 0.00000 c.b = 0.59496 c.c = 0.00000 incr. from d.a = 0.00000 d.b = -0.25608 d.c = 0.00000 Isot.species 11: A =************ B = 3979.99302 C = 3990.68857 I.a = 0.00000 I.b = 126.97987 I.c = 126.63955 incr. from c.a = 0.00000 c.b = 0.59684 c.c = 0.00000 incr. from d.a = 0.00000 d.b = -0.25652 d.c = 0.00000 Isot.species 12: A =************ B = 3956.07878 C = 3966.68910 I.a = 0.00000 I.b = 127.74746 I.c = 127.40575 incr. from c.a = 0.00000 c.b = 0.59864 c.c = 0.00000 incr. from d.a = 0.00000 d.b = -0.25694 d.c = 0.00000 Isot.species 13: A =************ B = 3913.05657 C = 3923.61449 I.a = 0.00000 I.b = 129.15198 I.c = 128.80445 incr. from c.a = 0.00000 c.b = 0.60192 c.c = 0.00000 incr. from d.a = 0.00000 d.b = -0.25439 d.c = 0.00000 Isot.species 14: A =************ B = 3900.01695 C = 3910.52805 I.a = 0.00000 I.b = 129.58380 I.c = 129.23549 incr. from c.a = 0.00000 c.b = 0.60293 c.c = 0.00000 incr. from d.a = 0.00000 d.b = -0.25462 d.c = 0.00000 Isot.species 15: A =************ B = 3887.34711 C = 3897.81276 I.a = 0.00000 I.b = 130.00614 I.c = 129.65708 incr. from c.a = 0.00000 c.b = 0.60391 c.c = 0.00000 incr. from d.a = 0.00000 d.b = -0.25484 d.c = 0.00000 Isot.species 16: A =************ B = 3862.88521 C = 3873.26321 I.a = 0.00000 I.b = 130.82941 I.c = 130.47887 incr. from c.a = 0.00000 c.b = 0.60582 c.c = 0.00000 incr. from d.a = 0.00000 d.b = -0.25528 d.c = 0.00000 Isot.species 17: A =************ B = 3839.58393 C = 3849.87860 I.a = 0.00000 I.b = 131.62338 I.c = 131.27141 incr. from c.a = 0.00000 c.b = 0.60766 c.c = 0.00000 incr. from d.a = 0.00000 d.b = -0.25569 d.c = 0.00000 Isot.species 18: A =************ B = 3799.05104 C = 3809.18609 I.a = 0.00000 I.b = 133.02770 I.c = 132.67375 incr. from c.a = 0.00000 c.b = 0.61089 c.c = 0.00000 incr. from d.a = 0.00000 d.b = -0.25695 d.c = 0.00000 Isot.species 19: A =************ B = 3772.30000 C = 3782.34001 I.a = 0.00000 I.b = 133.97105 I.c = 133.61544 incr. from c.a = 0.00000 c.b = 0.61306 c.c = 0.00000 incr. from d.a = 0.00000 d.b = -0.25744 d.c = 0.00000 Isot.species 20: A =************ B = 3759.40512 C = 3769.39940 I.a = 0.00000 I.b = 134.43058 I.c = 134.07415 incr. from c.a = 0.00000 c.b = 0.61411 c.c = 0.00000 incr. from d.a = 0.00000 d.b = -0.25768 d.c = 0.00000 Isot.species 21: A =************ B = 3746.87586 C = 3756.82574 I.a = 0.00000 I.b = 134.88011 I.c = 134.52288 incr. from c.a = 0.00000 c.b = 0.61514 c.c = 0.00000 incr. from d.a = 0.00000 d.b = -0.25791 d.c = 0.00000 Isot.species 22: A =************ B = 3722.68514 C = 3732.54944 I.a = 0.00000 I.b = 135.75658 I.c = 135.39781 incr. from c.a = 0.00000 c.b = 0.61713 c.c = 0.00000 incr. from d.a = 0.00000 d.b = -0.25836 d.c = 0.00000 Isot.species 23: A =************ B = 3699.64194 C = 3709.42485 I.a = 0.00000 I.b = 136.60214 I.c = 136.24188 incr. from c.a = 0.00000 c.b = 0.61905 c.c = 0.00000 incr. from d.a = 0.00000 d.b = -0.25879 d.c = 0.00000 Isot.species 24: A =************ B = 3742.94353 C = 3752.76662 I.a = 0.00000 I.b = 135.02181 I.c = 134.66838 incr. from c.a = 0.00000 c.b = 0.61547 c.c = 0.00000 incr. from d.a = 0.00000 d.b = -0.26204 d.c = 0.00000 Isot.species 25: A =************ B = 3717.19725 C = 3726.93057 I.a = 0.00000 I.b = 135.95701 I.c = 135.60194 incr. from c.a = 0.00000 c.b = 0.61760 c.c = 0.00000 incr. from d.a = 0.00000 d.b = -0.26253 d.c = 0.00000 Isot.species 26: A =************ B = 3692.69841 C = 3702.34648 I.a = 0.00000 I.b = 136.85900 I.c = 136.50235 incr. from c.a = 0.00000 c.b = 0.61965 c.c = 0.00000 incr. from d.a = 0.00000 d.b = -0.26300 d.c = 0.00000 Isot.species 27: A =************ B = 3669.36023 C = 3678.92724 I.a = 0.00000 I.b = 137.72946 I.c = 137.37130 incr. from c.a = 0.00000 c.b = 0.62161 c.c = 0.00000 incr. from d.a = 0.00000 d.b = -0.26345 d.c = 0.00000 I.obs, I.obs-calc and derivatives: 123.38873 -0.00001 ... 70.950 96.423 11.093 3.435 124.21926 -0.00003 ... 71.350 97.124 11.130 3.441 124.62362 -0.00002 ... 71.545 97.465 11.148 3.444 125.01903 -0.00003 ... 71.735 97.799 11.166 3.447 125.78959 -0.00002 ... 72.107 98.449 11.200 3.453 126.53246 -0.00003 ... 72.465 99.076 11.233 3.458 124.50098 0.00007 ... 70.618 97.952 11.143 3.496 125.35823 0.00006 ... 71.021 98.682 11.181 3.503 125.77570 0.00006 ... 71.217 99.038 11.200 3.506 126.18398 0.00003 ... 71.409 99.386 11.218 3.509 126.97990 0.00003 ... 71.783 100.064 11.253 3.515 127.74746 0.00000 ... 72.143 100.718 11.287 3.521 129.15197 -0.00001 ... 75.100 100.361 11.349 3.486 129.58370 -0.00009 ... 75.312 100.723 11.368 3.489 130.00609 -0.00005 ... 75.520 101.076 11.387 3.492 130.82943 0.00002 ... 75.924 101.766 11.423 3.498 131.62330 -0.00008 ... 76.314 102.431 11.457 3.503 133.02773 0.00003 ... 78.293 102.738 11.518 3.521 133.97110 0.00004 ... 78.764 103.523 11.559 3.527 134.43064 0.00006 ... 78.994 103.906 11.579 3.531 134.88014 0.00004 ... 79.218 104.280 11.598 3.534 135.75667 0.00009 ... 79.656 105.009 11.636 3.540 136.60223 0.00009 ... 80.078 105.713 11.672 3.546 135.02173 -0.00008 ... 78.415 104.992 11.605 3.590 135.95688 -0.00013 ... 78.871 105.778 11.645 3.597 136.85896 -0.00004 ... 79.311 106.536 11.683 3.604 137.72947 0.00001 ... 79.735 107.267 11.721 3.610 ______________________________________________________________________________ FINAL RESULTS OF LEAST SQUARES FIT: R( 2, 1) = 1.153730 +- 0.000023 R( 3, 2) = 1.709491 +- 0.000023 c_b = 0.053036 +- 0.000290 d_b = -0.072983 +- 0.000960 Chi-squared = 0.0000000830 Deviation of fit = 0.000060 Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 b 123.38873 123.38874 -0.00001 4095.8278 4095.8276 0.0002 2 b 124.21926 124.21929 -0.00003 4068.4432 4068.4423 0.0009 3 b 124.62362 124.62364 -0.00002 4055.2427 4055.2419 0.0008 4 b 125.01903 125.01905 -0.00003 4042.4168 4042.4160 0.0008 5 b 125.78959 125.78961 -0.00002 4017.6537 4017.6529 0.0008 6 b 126.53246 126.53249 -0.00003 3994.0661 3994.0650 0.0011 7 b 124.50098 124.50091 0.00007 4059.2372 4059.2393 -0.0022 8 b 125.35823 125.35817 0.00006 4031.4784 4031.4804 -0.0019 9 b 125.77570 125.77564 0.00006 4018.0973 4018.0992 -0.0020 10 b 126.18398 126.18396 0.00003 4005.0963 4005.0972 -0.0009 11 b 126.97990 126.97987 0.00003 3979.9921 3979.9930 -0.0009 12 b 127.74746 127.74746 0.00000 3956.0786 3956.0788 -0.0001 13 b 129.15197 129.15198 -0.00001 3913.0570 3913.0566 0.0004 14 b 129.58370 129.58380 -0.00009 3900.0198 3900.0169 0.0029 15 b 130.00609 130.00614 -0.00005 3887.3487 3887.3471 0.0016 16 b 130.82943 130.82941 0.00002 3862.8846 3862.8852 -0.0006 17 b 131.62330 131.62338 -0.00008 3839.5862 3839.5839 0.0023 18 b 133.02773 133.02770 0.00003 3799.0501 3799.0510 -0.0010 19 b 133.97110 133.97105 0.00004 3772.2989 3772.3000 -0.0011 20 b 134.43064 134.43058 0.00006 3759.4035 3759.4051 -0.0017 21 b 134.88014 134.88011 0.00004 3746.8748 3746.8759 -0.0011 22 b 135.75667 135.75658 0.00009 3722.6828 3722.6851 -0.0024 23 b 136.60223 136.60214 0.00009 3699.6394 3699.6419 -0.0025 24 b 135.02173 135.02181 -0.00008 3742.9457 3742.9435 0.0022 25 b 135.95688 135.95701 -0.00013 3717.2007 3717.1973 0.0034 26 b 136.85896 136.85900 -0.00004 3692.6995 3692.6984 0.0011 27 b 137.72947 137.72946 0.00001 3669.3600 3669.3602 -0.0002 Correlation coefficients: 1 2 3 4 1: R( 2, 1) 1.000 2: R( 3, 2) -0.915 1.000 3: c_b -0.816 0.570 1.000 4: d_b 0.917 -0.777 -0.954 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 -2.212588 0.000000 0.000000 15.9949146 2 -1.058858 0.000000 0.000000 12.0000000 3 0.650634 0.000000 0.000000 73.9224766 ______________________________________________________________________________ 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 123.05111 123.05111 0.00000 0.33763 0.00000 2 0.00000 123.88014 123.88014 0.00000 0.33915 0.00000 3 0.00000 124.28375 124.28375 0.00000 0.33989 0.00000 4 0.00000 124.67844 124.67844 0.00000 0.34062 0.00000 5 0.00000 125.44759 125.44759 0.00000 0.34202 0.00000 6 0.00000 126.18912 126.18912 0.00000 0.34337 0.00000 7 0.00000 124.16509 124.16509 0.00000 0.33583 0.00000 8 0.00000 125.02079 125.02079 0.00000 0.33739 0.00000 9 0.00000 125.43750 125.43750 0.00000 0.33814 0.00000 10 0.00000 125.84507 125.84507 0.00000 0.33888 0.00000 11 0.00000 126.63955 126.63955 0.00000 0.34032 0.00000 12 0.00000 127.40575 127.40575 0.00000 0.34171 0.00000 13 0.00000 128.80445 128.80445 0.00000 0.34753 0.00000 14 0.00000 129.23549 129.23549 0.00000 0.34831 0.00000 15 0.00000 129.65708 129.65708 0.00000 0.34907 0.00000 16 0.00000 130.47887 130.47887 0.00000 0.35054 0.00000 17 0.00000 131.27141 131.27141 0.00000 0.35196 0.00000 18 0.00000 132.67375 132.67375 0.00000 0.35394 0.00000 19 0.00000 133.61544 133.61544 0.00000 0.35562 0.00000 20 0.00000 134.07415 134.07415 0.00000 0.35643 0.00000 21 0.00000 134.52288 134.52288 0.00000 0.35723 0.00000 22 0.00000 135.39781 135.39781 0.00000 0.35877 0.00000 23 0.00000 136.24188 136.24188 0.00000 0.36026 0.00000 24 0.00000 134.66838 134.66838 0.00000 0.35343 0.00000 25 0.00000 135.60194 135.60194 0.00000 0.35507 0.00000 26 0.00000 136.50235 136.50235 0.00000 0.35665 0.00000 27 0.00000 137.37130 137.37130 0.00000 0.35816 0.00000 ** 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. ______________________________________________________________________________