____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 29.X.2002 Zbigniew KISIEL ______________________________________________________________________________ O3, Ozone ______________________________________________________________________________ ! ! Data set aiming to reproduce the results of the fit in Table 8 of ! J.K.G.Watson, A.Roytburg, W.Ulrich, J.Mol.Spectrosc. 196, 102-119 (1999) ! ! - Rotational constants fited here are for 17 and not 18 isotopomers, which ! might be the reason why the numerical correspondence is not exact ! 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 1.271630 0.000000 0.000000 15.9949146 3 2 1 0 1.271630 116.822000 0.000000 15.9949146 TOTAL NUMBER OF PARAMETERS: 9 Parameters to be fitted: ------------------------ R( 2, 1) = 1.271630 , and at 1 more atom(s): 3 A( 3, 2, 1) = 116.822000 c_a = 0.000000 c_b = 0.000000 c_c = 0.000000 c_ab = 0.000000 d_a = 0.000000 d_b = 0.000000 d_c = 0.000000 NO OF CONSTANTS TO FIT TO: 51 A =106536.23526 B = 13349.25468 C = 11834.36144 Isotopic species 2: A =102351.08900 B = 13351.08930 C = 11781.71900 Isotopic species 3: A =105490.95800 B = 12951.27360 C = 11508.02890 Isotopic species 4: A =103511.75600 B = 12210.30620 C = 10897.39910 Isotopic species 5: A = 97601.72740 B = 12954.26740 C = 11408.73130 Isotopic species 6: A =100388.70700 B = 12592.52830 C = 11162.88320 Isotopic species 7: A = 95622.15900 B = 12213.19460 C = 10804.87590 Isotopic species 8: A = 98393.97900 B = 11867.17230 C = 10566.24730 Isotopic species 9: A =104437.20400 B = 12562.17840 C = 11187.63470 Isotopic species 10: A = 99326.43500 B = 12211.83480 C = 10849.98860 Isotopic species 11: A = 96547.36680 B = 12565.47870 C = 11092.13060 Isotopic species 12: A =100251.75490 B = 12563.89603 C = 11138.66285 Isotopic species 13: A =104573.15785 B = 12591.53290 C = 11212.50594 Isotopic species 14: A = 98646.40911 B = 13352.73300 C = 11731.76807 Isotopic species 15: A = 94689.33394 B = 11868.63952 C = 10522.74526 Isotopic species 16: A =102579.22989 B = 11865.48869 C = 10611.88255 Isotopic species 17: A = 96684.92942 B = 12593.34881 C = 11115.69277 ISOTOPIC SPECIES 2, changes from parent species: atom no.,parameter no.,value 2 4 16.9991315 ISOTOPIC SPECIES 3, changes from parent species: atom no.,parameter no.,value 1 4 16.9991315 ISOTOPIC SPECIES 4, changes from parent species: atom no.,parameter no.,value 1 4 16.9991315 atom no.,parameter no.,value 3 4 17.9991604 ISOTOPIC SPECIES 5, changes from parent species: atom no.,parameter no.,value 1 4 16.9991315 atom no.,parameter no.,value 2 4 17.9991604 ISOTOPIC SPECIES 6, changes from parent species: atom no.,parameter no.,value 2 4 16.9991315 atom no.,parameter no.,value 3 4 17.9991604 ISOTOPIC SPECIES 7, changes from parent species: atom no.,parameter no.,value 1 4 16.9991315 atom no.,parameter no.,value 2 4 17.9991604 atom no.,parameter no.,value 3 4 17.9991604 ISOTOPIC SPECIES 8, changes from parent species: atom no.,parameter no.,value 1 4 17.9991604 atom no.,parameter no.,value 2 4 16.9991315 atom no.,parameter no.,value 3 4 17.9991604 ISOTOPIC SPECIES 9, changes from parent species: atom no.,parameter no.,value 1 4 16.9991315 atom no.,parameter no.,value 3 4 16.9991315 ISOTOPIC SPECIES 10, changes from parent species: atom no.,parameter no.,value 1 4 16.9991315 atom no.,parameter no.,value 2 4 16.9991315 atom no.,parameter no.,value 3 4 17.9991604 ISOTOPIC SPECIES 11, changes from parent species: atom no.,parameter no.,value 1 4 16.9991315 atom no.,parameter no.,value 2 4 17.9991604 atom no.,parameter no.,value 3 4 16.9991315 ISOTOPIC SPECIES 12, changes from parent species: atom no.,parameter no.,value 1 4 16.9991315 atom no.,parameter no.,value 2 4 16.9991315 atom no.,parameter no.,value 3 4 16.9991315 ISOTOPIC SPECIES 13, changes from parent species: atom no.,parameter no.,value 3 4 17.9991604 ISOTOPIC SPECIES 14, changes from parent species: atom no.,parameter no.,value 2 4 17.9991604 ISOTOPIC SPECIES 15, changes from parent species: atom no.,parameter no.,value 1 4 17.9991604 atom no.,parameter no.,value 2 4 17.9991604 atom no.,parameter no.,value 3 4 17.9991604 ISOTOPIC SPECIES 16, changes from parent species: atom no.,parameter no.,value 1 4 17.9991604 atom no.,parameter no.,value 3 4 17.9991604 ISOTOPIC SPECIES 17, changes from parent species: atom no.,parameter no.,value 1 4 17.9991604 atom no.,parameter no.,value 2 4 17.9991604 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 6: Chi-squared = 0.0000004802 ALAMDA = 0.10E-08 Constants (value,error,change): R( 2, 1) = 1.27161 +- 0.00004 0.000006 A( 3, 2, 1) = 116.82131 +- 0.00757 -0.001312 c_a = -0.00425 +- 0.00161 -0.000206 c_b = 0.13785 +- 0.00061 0.000083 c_c = 0.15112 +- 0.00105 0.000216 c_ab = -0.03270 +- 0.03262 -0.001527 d_a = 0.00711 +- 0.00088 0.000079 d_b = -0.17116 +- 0.00094 -0.000099 d_c = -0.17874 +- 0.00228 -0.000472 ------------------------------------------------------------------------------ ITERATION 7 ------------------------------------------------------------------------------ Isot.species 1: A =106538.02850 B = 13349.25016 C = 11834.34592 I.a = 4.74365 I.b = 37.85823 I.c = 42.70443 incr. from c.a = -0.00925 c.b = 0.84451 c.c = 0.98249 incr. from d.a = 0.02162 d.b = -0.52012 d.c = -0.54317 Isot.species 2: A =102352.11405 B = 13351.10193 C = 11781.72276 I.a = 4.93765 I.b = 37.85298 I.c = 42.89517 incr. from c.a = -0.00943 c.b = 0.84451 c.c = 0.98474 incr. from d.a = 0.02184 d.b = -0.52537 d.c = -0.54865 Isot.species 3: A =105491.87644 B = 12951.26969 C = 11508.00809 I.a = 4.79069 I.b = 39.02158 I.c = 43.91542 incr. from c.a = -0.00929 c.b = 0.85739 c.c = 0.99637 incr. from c.ab= -0.00092 c.ac= 0.00000 c.bc= 0.00000 incr. from d.a = 0.02184 d.b = -0.52537 d.c = -0.54865 Isot.species 4: A =103511.72066 B = 12210.33910 C = 10897.41243 I.a = 4.88234 I.b = 41.38943 I.c = 46.37606 incr. from c.a = -0.00938 c.b = 0.88308 c.c = 1.02399 incr. from c.ab= 0.00086 c.ac= 0.00000 c.bc= 0.00000 incr. from d.a = 0.02227 d.b = -0.53571 d.c = -0.55945 Isot.species 5: A = 97601.57484 B = 12954.28564 C = 11408.73795 I.a = 5.17798 I.b = 39.01250 I.c = 44.29754 incr. from c.a = -0.00966 c.b = 0.85740 c.c = 1.00081 incr. from c.ab= -0.00098 c.ac= 0.00000 c.bc= 0.00000 incr. from d.a = 0.02227 d.b = -0.53571 d.c = -0.55945 Isot.species 6: A =100387.50186 B = 12592.48311 C = 11162.81779 I.a = 5.03428 I.b = 40.13339 I.c = 45.27343 incr. from c.a = -0.00953 c.b = 0.86952 c.c = 1.01176 incr. from c.ab= 0.00184 c.ac= 0.00000 c.bc= 0.00000 incr. from d.a = 0.02227 d.b = -0.53571 d.c = -0.55945 Isot.species 7: A = 95621.55785 B = 12213.17686 C = 10804.87363 I.a = 5.28520 I.b = 41.37982 I.c = 46.77325 incr. from c.a = -0.00976 c.b = 0.88309 c.c = 1.02849 incr. from c.ab= 0.00092 c.ac= 0.00000 c.bc= 0.00000 incr. from d.a = 0.02272 d.b = -0.54646 d.c = -0.57068 Isot.species 8: A = 98393.66799 B = 11867.13953 C = 10566.24697 I.a = 5.13630 I.b = 42.58642 I.c = 47.82957 incr. from c.a = -0.00962 c.b = 0.89586 c.c = 1.04003 incr. from d.a = 0.02272 d.b = -0.54646 d.c = -0.57068 Isot.species 9: A =104437.97089 B = 12562.16906 C = 11187.63782 I.a = 4.83904 I.b = 40.23023 I.c = 45.17299 incr. from c.a = -0.00934 c.b = 0.87062 c.c = 1.01058 incr. from d.a = 0.02206 d.b = -0.53073 d.c = -0.55425 Isot.species 10: A = 99326.16450 B = 12211.81268 C = 10849.97634 I.a = 5.08808 I.b = 41.38444 I.c = 46.57881 incr. from c.a = -0.00958 c.b = 0.88308 c.c = 1.02629 incr. from c.ab= 0.00089 c.ac= 0.00000 c.bc= 0.00000 incr. from d.a = 0.02250 d.b = -0.54128 d.c = -0.56527 Isot.species 11: A = 96547.35588 B = 12565.46479 C = 11092.15396 I.a = 5.23452 I.b = 40.21968 I.c = 45.56185 incr. from c.a = -0.00971 c.b = 0.87062 c.c = 1.01504 incr. from d.a = 0.02250 d.b = -0.54128 d.c = -0.56527 Isot.species 12: A =100252.17880 B = 12563.87684 C = 11138.67284 I.a = 5.04108 I.b = 40.22477 I.c = 45.37156 incr. from c.a = -0.00953 c.b = 0.87062 c.c = 1.01286 incr. from d.a = 0.02229 d.b = -0.53620 d.c = -0.55996 Isot.species 13: A =104572.52176 B = 12591.53067 C = 11212.46073 I.a = 4.83281 I.b = 40.13642 I.c = 45.07298 incr. from c.a = -0.00934 c.b = 0.86951 c.c = 1.00946 incr. from c.ab= 0.00178 c.ac= 0.00000 c.bc= 0.00000 incr. from d.a = 0.02204 d.b = -0.53025 d.c = -0.55375 Isot.species 14: A = 98647.19780 B = 13352.82205 C = 11731.81639 I.a = 5.12310 I.b = 37.84810 I.c = 43.07764 incr. from c.a = -0.00961 c.b = 0.84451 c.c = 0.98689 incr. from d.a = 0.02204 d.b = -0.53025 d.c = -0.55375 Isot.species 15: A = 94688.94378 B = 11868.61128 C = 10522.77059 I.a = 5.33725 I.b = 42.58114 I.c = 48.02718 incr. from c.a = -0.00981 c.b = 0.89586 c.c = 1.04223 incr. from d.a = 0.02294 d.b = -0.55174 d.c = -0.57620 Isot.species 16: A =102579.33243 B = 11865.55819 C = 10611.93471 I.a = 4.92671 I.b = 42.59210 I.c = 47.62364 incr. from c.a = -0.00942 c.b = 0.89586 c.c = 1.03772 incr. from d.a = 0.02248 d.b = -0.54079 d.c = -0.56475 Isot.species 17: A = 96683.42733 B = 12593.33925 C = 11115.66009 I.a = 5.22715 I.b = 40.13066 I.c = 45.46550 incr. from c.a = -0.00971 c.b = 0.86954 c.c = 1.01396 incr. from c.ab= -0.00191 c.ac= 0.00000 c.bc= 0.00000 incr. from d.a = 0.02248 d.b = -0.54079 d.c = -0.56475 I.obs, I.obs-calc and derivatives: 4.74373 0.00008 ... 7.434 -0.134 2.175 0.000 0.000 0.000 3.039 0.000 0.000 37.85822 -0.00001 ... 59.698 0.407 0.000 6.126 0.000 0.000 0.000 3.039 0.000 42.70438 -0.00006 ... 67.248 0.272 0.000 0.000 6.501 0.000 0.000 0.000 3.039 4.93770 0.00005 ... 7.739 -0.140 2.219 0.000 0.000 0.000 3.070 0.000 0.000 37.85302 0.00004 ... 59.698 0.407 0.000 6.126 0.000 0.000 0.000 3.070 0.000 42.89518 0.00001 ... 67.554 0.266 0.000 0.000 6.516 0.000 0.000 0.000 3.070 4.79073 0.00004 ... 7.508 -0.135 2.186 0.000 0.000 0.000 3.069 0.000 0.000 39.02157 -0.00001 ... 61.526 0.420 0.000 6.220 0.000 0.000 0.000 3.069 0.000 43.91534 -0.00008 ... 69.150 0.283 0.000 0.000 6.593 0.000 0.000 0.000 3.070 4.88233 0.00000 ... 7.651 -0.138 2.207 0.000 0.000 0.000 3.130 0.000 0.000 41.38954 0.00011 ... 65.246 0.445 0.000 6.406 0.000 0.000 0.000 3.130 0.000 46.37611 0.00006 ... 73.015 0.306 0.000 0.000 6.776 0.000 0.000 0.000 3.130 5.17797 -0.00001 ... 8.117 -0.146 2.273 0.000 0.000 0.000 3.130 0.000 0.000 39.01255 0.00005 ... 61.528 0.420 0.000 6.220 0.000 0.000 0.000 3.130 0.000 44.29756 0.00003 ... 69.764 0.272 0.000 0.000 6.622 0.000 0.000 0.000 3.130 5.03422 -0.00006 ... 7.890 -0.142 2.241 0.001 0.000 -0.002 3.129 0.001 0.000 40.13324 -0.00014 ... 63.281 0.432 0.000 6.307 0.000 0.002 0.001 3.129 0.000 45.27316 -0.00027 ... 71.291 0.288 0.000 0.000 6.695 0.000 0.000 0.000 3.130 5.28517 -0.00003 ... 8.285 -0.149 2.296 0.000 0.000 0.000 3.193 0.000 0.000 41.37976 -0.00006 ... 65.248 0.445 0.000 6.406 0.000 0.000 0.000 3.193 0.000 46.77324 -0.00001 ... 73.654 0.294 0.000 0.000 6.806 0.000 0.000 0.000 3.193 5.13628 -0.00002 ... 8.050 -0.145 2.263 0.000 0.000 0.000 3.193 0.000 0.000 42.58630 -0.00012 ... 67.135 0.458 0.000 6.499 0.000 0.000 0.000 3.193 0.000 47.82956 0.00000 ... 75.307 0.311 0.000 0.000 6.882 0.000 0.000 0.000 3.193 4.83907 0.00004 ... 7.584 -0.137 2.197 0.000 0.000 0.000 3.101 0.000 0.000 40.23020 -0.00003 ... 63.425 0.433 0.000 6.316 0.000 0.000 0.000 3.101 0.000 45.17300 0.00001 ... 71.126 0.294 0.000 0.000 6.687 0.000 0.000 0.000 3.101 5.08806 -0.00001 ... 7.975 -0.144 2.253 0.000 0.000 0.000 3.162 0.000 0.000 41.38436 -0.00007 ... 65.247 0.445 0.000 6.406 0.000 0.000 0.000 3.162 0.000 46.57876 -0.00005 ... 73.342 0.300 0.000 0.000 6.791 0.000 0.000 0.000 3.163 5.23452 0.00000 ... 8.205 -0.148 2.285 0.000 0.000 0.000 3.163 0.000 0.000 40.21964 -0.00004 ... 63.425 0.433 0.000 6.316 0.000 0.000 0.000 3.163 0.000 45.56194 0.00010 ... 71.751 0.283 0.000 0.000 6.717 0.000 0.000 0.000 3.163 5.04110 0.00002 ... 7.901 -0.143 2.242 0.000 0.000 0.000 3.133 0.000 0.000 40.22470 -0.00006 ... 63.425 0.433 0.000 6.316 0.000 0.000 0.000 3.133 0.000 45.37160 0.00004 ... 71.445 0.289 0.000 0.000 6.702 0.000 0.000 0.000 3.133 4.83278 -0.00003 ... 7.574 -0.137 2.196 0.001 0.000 -0.001 3.098 0.001 0.000 40.13642 -0.00001 ... 63.277 0.432 0.000 6.307 0.000 0.001 0.001 3.098 0.000 45.07280 -0.00018 ... 70.968 0.293 0.000 0.000 6.680 0.000 0.000 0.000 3.098 5.12314 0.00004 ... 8.031 -0.145 2.261 0.000 0.000 0.000 3.098 0.000 0.000 37.84836 0.00025 ... 59.698 0.407 0.000 6.126 0.000 0.000 0.000 3.098 0.000 43.07782 0.00018 ... 67.848 0.261 0.000 0.000 6.530 0.000 0.000 0.000 3.098 5.33723 -0.00002 ... 8.366 -0.151 2.307 0.000 0.000 0.000 3.224 0.000 0.000 42.58104 -0.00010 ... 67.135 0.458 0.000 6.499 0.000 0.000 0.000 3.224 0.000 48.02730 0.00012 ... 75.624 0.306 0.000 0.000 6.896 0.000 0.000 0.000 3.224 4.92672 0.00000 ... 7.721 -0.139 2.217 0.000 0.000 0.000 3.160 0.000 0.000 42.59235 0.00025 ... 67.135 0.458 0.000 6.499 0.000 0.000 0.000 3.160 0.000 47.62388 0.00023 ... 74.975 0.317 0.000 0.000 6.867 0.000 0.000 0.000 3.160 5.22707 -0.00008 ... 8.194 -0.148 2.284 0.001 0.000 -0.002 3.159 0.001 0.000 40.13063 -0.00003 ... 63.285 0.432 0.000 6.307 0.000 0.002 0.001 3.159 0.000 45.46536 -0.00013 ... 71.599 0.282 0.000 0.000 6.709 0.000 0.000 0.000 3.160 ______________________________________________________________________________ FINAL RESULTS OF LEAST SQUARES FIT: R( 2, 1) = 1.271614 +- 0.000043 and at N= 3 A( 3, 2, 1) = 116.821307 +- 0.007574 c_a = -0.004251 +- 0.001607 c_b = 0.137846 +- 0.000613 c_c = 0.151125 +- 0.001052 c_ab = -0.032701 +- 0.032626 d_a = 0.007115 +- 0.000883 d_b = -0.171156 +- 0.000938 d_c = -0.178741 +- 0.002284 Chi-squared = 0.0000004802 Deviation of fit = 0.000107 Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 4.74373 4.74365 0.00008 106536.2353 106538.0285 -1.7932 1 b 37.85822 37.85823 -0.00001 13349.2547 13349.2502 0.0045 1 c 42.70438 42.70443 -0.00006 11834.3614 11834.3459 0.0155 2 a 4.93770 4.93765 0.00005 102351.0890 102352.1140 -1.0250 2 b 37.85302 37.85298 0.00004 13351.0893 13351.1019 -0.0126 2 c 42.89518 42.89517 0.00001 11781.7190 11781.7228 -0.0038 3 a 4.79073 4.79069 0.00004 105490.9580 105491.8764 -0.9184 3 b 39.02157 39.02158 -0.00001 12951.2736 12951.2697 0.0039 3 c 43.91534 43.91542 -0.00008 11508.0289 11508.0081 0.0208 4 a 4.88233 4.88234 0.00000 103511.7560 103511.7207 0.0353 4 b 41.38954 41.38943 0.00011 12210.3062 12210.3391 -0.0329 4 c 46.37611 46.37606 0.00006 10897.3991 10897.4124 -0.0133 5 a 5.17797 5.17798 -0.00001 97601.7274 97601.5748 0.1526 5 b 39.01255 39.01250 0.00005 12954.2674 12954.2856 -0.0182 5 c 44.29756 44.29754 0.00003 11408.7313 11408.7379 -0.0066 6 a 5.03422 5.03428 -0.00006 100388.7070 100387.5019 1.2051 6 b 40.13324 40.13339 -0.00014 12592.5283 12592.4831 0.0452 6 c 45.27316 45.27343 -0.00027 11162.8832 11162.8178 0.0654 7 a 5.28517 5.28520 -0.00003 95622.1590 95621.5579 0.6011 7 b 41.37976 41.37982 -0.00006 12213.1946 12213.1769 0.0177 7 c 46.77324 46.77325 -0.00001 10804.8759 10804.8736 0.0023 8 a 5.13628 5.13630 -0.00002 98393.9790 98393.6680 0.3110 8 b 42.58630 42.58642 -0.00012 11867.1723 11867.1395 0.0328 8 c 47.82956 47.82957 0.00000 10566.2473 10566.2470 0.0003 9 a 4.83907 4.83904 0.00004 104437.2040 104437.9709 -0.7669 9 b 40.23020 40.23023 -0.00003 12562.1784 12562.1691 0.0093 9 c 45.17300 45.17299 0.00001 11187.6347 11187.6378 -0.0031 10 a 5.08806 5.08808 -0.00001 99326.4350 99326.1645 0.2705 10 b 41.38436 41.38444 -0.00007 12211.8348 12211.8127 0.0221 10 c 46.57876 46.57881 -0.00005 10849.9886 10849.9763 0.0123 11 a 5.23452 5.23452 0.00000 96547.3668 96547.3559 0.0109 11 b 40.21964 40.21968 -0.00004 12565.4787 12565.4648 0.0139 11 c 45.56194 45.56185 0.00010 11092.1306 11092.1540 -0.0234 12 a 5.04110 5.04108 0.00002 100251.7549 100252.1788 -0.4239 12 b 40.22470 40.22477 -0.00006 12563.8960 12563.8768 0.0192 12 c 45.37160 45.37156 0.00004 11138.6629 11138.6728 -0.0100 13 a 4.83278 4.83281 -0.00003 104573.1579 104572.5218 0.6361 13 b 40.13642 40.13642 -0.00001 12591.5329 12591.5307 0.0022 13 c 45.07280 45.07298 -0.00018 11212.5059 11212.4607 0.0452 14 a 5.12314 5.12310 0.00004 98646.4091 98647.1978 -0.7887 14 b 37.84836 37.84810 0.00025 13352.7330 13352.8221 -0.0891 14 c 43.07782 43.07764 0.00018 11731.7681 11731.8164 -0.0483 15 a 5.33723 5.33725 -0.00002 94689.3339 94688.9438 0.3902 15 b 42.58104 42.58114 -0.00010 11868.6395 11868.6113 0.0282 15 c 48.02730 48.02718 0.00012 10522.7453 10522.7706 -0.0253 16 a 4.92672 4.92671 0.00000 102579.2299 102579.3324 -0.1025 16 b 42.59235 42.59210 0.00025 11865.4887 11865.5582 -0.0695 16 c 47.62388 47.62364 0.00023 10611.8826 10611.9347 -0.0522 17 a 5.22707 5.22715 -0.00008 96684.9294 96683.4273 1.5021 17 b 40.13063 40.13066 -0.00003 12593.3488 12593.3392 0.0096 17 c 45.46536 45.46550 -0.00013 11115.6928 11115.6601 0.0327 Correlation coefficients: 1 2 3 4 5 6 7 8 1: R( 2, 1) 1.000 2: A( 3, 2, 1) -0.907 1.000 3: c_a -0.684 0.720 1.000 4: c_b 0.145 -0.449 -0.277 1.000 5: c_c 0.561 -0.801 -0.548 0.603 1.000 6: c_ab -0.031 0.035 0.056 0.010 -0.028 1.000 7: d_a 0.415 -0.437 -0.938 0.168 0.333 -0.051 1.000 8: d_b -0.101 0.312 0.192 -0.951 -0.419 -0.027 -0.116 1.000 9: d_c -0.702 0.870 0.612 -0.519 -0.980 0.031 -0.371 0.361 9 9: d_c 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 -1.086175 0.206954 0.000000 15.9949146 2 0.006174 -0.444028 0.000000 15.9949146 3 1.080000 0.237074 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 4.73128 37.53384 42.26511 0.01237 0.32440 0.43932 2 4.92525 37.53384 42.45908 0.01240 0.31915 0.43609 3 4.77812 38.68959 43.46770 0.01257 0.33199 0.44772 4 4.86943 41.04209 45.91151 0.01291 0.34735 0.46454 5 5.16534 38.69084 43.85618 0.01264 0.32166 0.44136 6 5.02143 39.79968 44.82112 0.01285 0.33370 0.45231 7 5.27222 41.04322 46.31544 0.01298 0.33660 0.45781 8 5.12320 42.23702 47.36022 0.01309 0.34940 0.46934 9 4.82631 39.89034 44.71665 0.01272 0.33989 0.45633 10 5.07513 41.04266 46.11779 0.01295 0.34178 0.46102 11 5.22173 39.89034 45.11208 0.01279 0.32934 0.44977 12 5.02832 39.89034 44.91866 0.01276 0.33442 0.45290 13 4.82000 39.79727 44.61727 0.01281 0.33916 0.45571 14 5.11066 37.53384 42.64450 0.01243 0.31427 0.43314 15 5.32413 42.23702 47.56115 0.01313 0.34412 0.46603 16 4.91366 42.23702 47.15068 0.01306 0.35508 0.47297 17 5.21426 39.80203 45.01629 0.01289 0.32863 0.44921 ** 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. ______________________________________________________________________________