____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 8a.X.2016 Zbigniew KISIEL ______________________________________________________________________________ benzaldehyde ______________________________________________________________________________ ! ! Using the same atom numbering as in the GAMESS calculation ! Using MP2+(MP2-HF)/4 for CH and MP2/6-31G** for CCH ! NUMBER OF ATOMS = 14 NO NA NB NC NO.NA NO.NA.NB NO.NA.NB.NC MASS 1 0 0 0 0.000000 0.000000 0.000000 12.0000000 2 1 0 0 1.479600 0.000000 0.000000 12.0000000 3 2 1 0 1.401000 119.990000 0.000000 12.0000000 4 3 2 1 1.391500 119.600000 180.000000 12.0000000 5 4 3 2 1.399500 120.130000 0.000000 12.0000000 6 2 3 4 1.399100 120.340000 0.000000 12.0000000 7 6 2 3 1.394700 119.870000 0.000000 12.0000000 8 1 2 6 1.216000 124.270000 180.000000 15.9949146 9 1 2 6 1.100000 114.990000 0.000000 1.0078250 10 3 2 1 1.080400 118.708000 0.000000 1.0078250 11 4 3 2 1.080800 120.019000 180.000000 1.0078250 12 5 7 6 1.081000 119.866000 180.000000 1.0078250 13 7 6 2 1.080600 120.131000 180.000000 1.0078250 14 6 2 1 1.082700 119.691000 0.000000 1.0078250 ! TOTAL NUMBER OF PARAMETERS: 19 Parameters to be fitted: ------------------------ R( 2, 1) = 1.490000 R( 3, 2) = 1.401000 R( 6, 2) = 1.399100 R( 4, 3) = 1.391500 R( 7, 6) = 1.394700 R( 5, 4) = 1.399500 R( 8, 1) = 1.216000 R( 9, 1) = 1.100000 A( 3, 2, 1) = 119.990000 A( 4, 3, 2) = 119.600000 A( 7, 6, 2) = 119.870000 A( 5, 4, 3) = 120.130000 A( 6, 2, 3) = 120.340000 A( 8, 1, 2) = 124.270000 A( 9, 1, 2) = 114.990000 c_a = c_b = c_c = 0.015700 Fixed parameters: ----------------- d_b = 0.000000 d_c = 0.000000 Laurie d_H( 9, 1) = 0.010000 , and at 5 more atom(s): 10 11 12 13 14 ! ! NO OF CONSTANTS IN INPUT: 30 A = 5234.36437 B = 1564.27438 C = 1204.68192 Isotopic species 2: A = 5221.04000 B = 1546.32114 C = 1193.31513 Isotopic species 3: A = 5231.82600 B = 1563.20746 C = 1203.91799 Isotopic species 4: A = 5170.79400 B = 1564.31515 C = 1201.30492 Isotopic species 5: A = 5140.86500 B = 1555.48660 C = 1194.48168 Isotopic species 6: A = 5230.85100 B = 1540.23125 C = 1190.19317 Isotopic species 7: A = 5145.95700 B = 1563.49755 C = 1199.47636 Isotopic species 8: A = 5176.49400 B = 1549.04664 C = 1192.58320 Isotopic species 9: A = 5105.84300 B = 1540.66430 C = 1183.89750 Isotopic species 10: A = 5222.11900 B = 1492.77449 C = 1161.22145 ! ! 13C1 ! ISOTOPIC SPECIES 2, changes from parent species: atom no.,parameter no.,value 1 4 13.0033544 ! ! 13C2 ! ISOTOPIC SPECIES 3, changes from parent species: atom no.,parameter no.,value 2 4 13.0033544 ! ! 13C3 ! ISOTOPIC SPECIES 4, changes from parent species: atom no.,parameter no.,value 3 4 13.0033544 ! ! 13C4 ! ISOTOPIC SPECIES 5, changes from parent species: atom no.,parameter no.,value 4 4 13.0033544 ! ! 13C5 ! ISOTOPIC SPECIES 6, changes from parent species: atom no.,parameter no.,value 5 4 13.0033544 ! ! 13C6 ! ISOTOPIC SPECIES 7, changes from parent species: atom no.,parameter no.,value 6 4 13.0033544 ! ! 13C7 ! ISOTOPIC SPECIES 8, changes from parent species: atom no.,parameter no.,value 7 4 13.0033544 ! ! DC=O ! ISOTOPIC SPECIES 9, changes from parent species: atom no.,parameter no.,value 9 4 2.0141018 ! ! 18O ! ISOTOPIC SPECIES 10, changes from parent species: atom no.,parameter no.,value 8 4 17.9991604 ------------------------------------------------------------------------------ ITERATION 0 ------------------------------------------------------------------------------ Isot.species 1: A = 5216.17368 B = 1558.34976 C = 1200.20880 I.a = 96.88692 I.b = 324.30397 I.c = 421.07591 incr. from c.a = 0.15441 c.b = 0.28261 c.c = 0.32204 r( 9, 1) = 1.10000(rigid) + 0.01001(Laurie) = 1.11001 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 2: A = 5202.63938 B = 1540.37294 C = 1188.81263 I.a = 97.13897 I.b = 328.08874 I.c = 425.11242 incr. from c.a = 0.15462 c.b = 0.28425 c.c = 0.32358 r( 9, 1) = 1.10000(rigid) + 0.01001(Laurie) = 1.11001 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 3: A = 5213.29666 B = 1557.22378 C = 1199.38867 I.a = 96.94039 I.b = 324.53846 I.c = 421.36384 incr. from c.a = 0.15446 c.b = 0.28271 c.c = 0.32215 r( 9, 1) = 1.10000(rigid) + 0.01001(Laurie) = 1.11001 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 4: A = 5153.31004 B = 1558.34752 C = 1196.84949 I.a = 98.06882 I.b = 324.30443 I.c = 422.25778 incr. from c.a = 0.15535 c.b = 0.28261 c.c = 0.32249 r( 9, 1) = 1.10000(rigid) + 0.01001(Laurie) = 1.11001 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 5: A = 5122.75448 B = 1549.65527 C = 1190.07504 I.a = 98.65376 I.b = 326.12351 I.c = 424.66146 incr. from c.a = 0.15582 c.b = 0.28339 c.c = 0.32341 r( 9, 1) = 1.10000(rigid) + 0.01001(Laurie) = 1.11001 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 6: A = 5212.29390 B = 1534.42944 C = 1185.76975 I.a = 96.95904 I.b = 329.35956 I.c = 426.20333 incr. from c.a = 0.15447 c.b = 0.28480 c.c = 0.32400 r( 9, 1) = 1.10000(rigid) + 0.01001(Laurie) = 1.11001 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 7: A = 5127.46760 B = 1557.50162 C = 1194.95291 I.a = 98.56308 I.b = 324.48057 I.c = 422.92797 incr. from c.a = 0.15575 c.b = 0.28269 c.c = 0.32275 r( 9, 1) = 1.10000(rigid) + 0.01001(Laurie) = 1.11001 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 8: A = 5159.08641 B = 1543.09405 C = 1188.13856 I.a = 97.95901 I.b = 327.51018 I.c = 425.35360 incr. from c.a = 0.15527 c.b = 0.28400 c.c = 0.32368 r( 9, 1) = 1.10000(rigid) + 0.01001(Laurie) = 1.11001 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 9: A = 5088.59935 B = 1534.77160 C = 1179.45327 I.a = 99.31594 I.b = 329.28614 I.c = 428.48583 incr. from c.a = 0.15637 c.b = 0.28474 c.c = 0.32487 r( 9, 1) = 1.10000(rigid) + 0.00711(Laurie) = 1.10711 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 10: A = 5203.81377 B = 1487.09476 C = 1156.88579 I.a = 97.11704 I.b = 339.84318 I.c = 436.84434 incr. from c.a = 0.15461 c.b = 0.28929 c.c = 0.32802 r( 9, 1) = 1.10000(rigid) + 0.01001(Laurie) = 1.11001 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 I.obs, I.obs-calc and derivatives: 96.55022 -0.33671 ... 0.753 70.219 50.010 7.279 -4.611 -6.334 8.010 3.094 -0.050 1.210 0.747 0.110 1.731 -0.170 -0.015 9.835 323.07568 -1.22829 ... 138.754 31.322 36.860 95.936 46.429 40.255 63.479 1.111 0.587 0.652 0.128 1.143 -0.946 1.351 0.084 18.001 419.51241 -1.56350 ... 139.499 101.511 86.847 103.207 41.818 33.921 71.482 4.203 0.537 1.861 0.875 1.253 0.784 1.181 0.069 20.512 96.79662 -0.34235 ... 0.757 70.077 50.179 7.076 -4.516 -6.238 8.423 3.063 -0.054 1.204 0.749 0.107 1.728 -0.177 -0.015 9.848 326.82668 -1.26205 ... 141.653 32.287 37.120 97.118 46.827 40.370 62.761 1.123 0.586 0.669 0.124 1.157 -0.967 1.347 0.084 18.105 423.50842 -1.60399 ... 142.403 102.333 87.276 104.186 42.310 34.133 71.177 4.185 0.532 1.873 0.873 1.264 0.761 1.170 0.068 20.610 96.59706 -0.34333 ... 0.715 70.323 49.967 7.269 -4.590 -6.358 8.095 3.087 -0.057 1.212 0.746 0.110 1.729 -0.171 -0.015 9.838 323.29619 -1.24227 ... 138.509 31.496 36.972 96.198 46.537 40.310 63.341 1.111 0.589 0.654 0.128 1.146 -0.951 1.349 0.084 18.007 419.77860 -1.58523 ... 139.216 101.788 86.916 103.459 41.946 33.953 71.429 4.197 0.532 1.866 0.874 1.256 0.777 1.178 0.069 20.519 97.73722 -0.33160 ... 0.866 71.524 50.393 7.204 -4.674 -6.123 7.771 3.114 -0.030 1.193 0.754 0.106 1.746 -0.165 -0.015 9.895 323.06726 -1.23717 ... 138.739 31.301 36.875 95.941 46.436 40.263 63.482 1.110 0.587 0.651 0.128 1.143 -0.946 1.350 0.084 18.001 420.69170 -1.56608 ... 139.597 102.794 87.246 103.137 41.761 34.141 71.246 4.223 0.557 1.844 0.881 1.249 0.799 1.186 0.069 20.541 98.30622 -0.34754 ... 0.652 70.889 51.136 7.196 -4.560 -5.705 8.294 3.078 -0.063 1.228 0.765 0.097 1.756 -0.173 -0.016 9.926 324.90091 -1.22260 ... 139.709 32.800 35.793 98.381 45.982 39.675 63.196 1.158 0.627 0.662 0.117 1.145 -0.941 1.366 0.085 18.050 423.09482 -1.56665 ... 140.354 103.658 86.906 105.569 41.421 33.970 71.484 4.234 0.564 1.889 0.882 1.242 0.814 1.193 0.069 20.599 96.61507 -0.34397 ... 0.701 70.235 50.321 7.205 -4.585 -6.565 8.142 3.085 -0.058 1.219 0.752 0.114 1.737 -0.171 -0.015 9.839 328.11892 -1.24065 ... 140.038 32.567 35.940 99.411 45.852 42.671 63.767 1.135 0.603 0.720 0.123 1.219 -0.929 1.364 0.085 18.140 424.61932 -1.58401 ... 140.731 102.771 86.238 106.607 41.267 36.107 71.902 4.219 0.546 1.938 0.875 1.334 0.808 1.192 0.070 20.637 98.20895 -0.35414 ... 0.694 71.389 51.311 7.514 -4.572 -6.701 8.113 3.082 -0.063 1.238 0.737 0.117 1.752 -0.173 -0.015 9.920 323.23620 -1.24437 ... 138.907 30.947 37.470 95.596 46.365 40.297 63.740 1.100 0.577 0.643 0.130 1.139 -0.956 1.350 0.084 18.005 421.33303 -1.59494 ... 139.593 102.306 88.758 103.101 41.792 33.596 71.847 4.181 0.514 1.881 0.867 1.256 0.796 1.177 0.069 20.557 97.62959 -0.32942 ... 0.898 71.855 50.528 7.825 -5.059 -6.906 7.650 3.117 -0.031 1.252 0.780 0.122 1.791 -0.165 -0.015 9.891 326.25164 -1.25854 ... 139.461 29.975 39.295 94.604 49.638 40.332 64.441 1.077 0.551 0.622 0.153 1.127 -0.973 1.349 0.085 18.088 423.76835 -1.58525 ... 140.351 101.798 89.800 102.421 44.578 33.426 72.084 4.192 0.521 1.874 0.933 1.249 0.818 1.184 0.070 20.616 98.98052 -0.33541 ... 0.707 69.540 50.690 6.543 -4.283 -5.937 9.446 5.959 -0.056 1.186 0.757 0.100 1.724 -0.194 -0.031 9.962 328.02669 -1.25945 ... 142.388 33.633 36.310 97.865 46.721 39.902 61.907 2.353 0.552 0.705 0.111 1.169 -0.979 1.358 0.167 18.135 426.87734 -1.60849 ... 143.087 103.143 86.977 104.400 42.437 33.965 71.346 8.309 0.496 1.890 0.867 1.269 0.744 1.164 0.136 20.692 96.77662 -0.34043 ... 0.822 70.680 49.583 7.689 -4.769 -6.571 8.214 3.147 -0.053 1.225 0.741 0.116 1.733 -0.177 -0.015 9.848 338.55014 -1.29304 ... 146.389 31.725 39.280 98.155 47.868 41.522 70.740 1.044 0.651 0.637 0.142 1.160 -0.986 1.481 0.082 18.426 435.21329 -1.63105 ... 147.203 102.374 88.840 105.836 43.098 34.951 78.947 4.190 0.598 1.862 0.883 1.276 0.746 1.304 0.067 20.893 ------------------------------------------------------------------------------ ITERATION 1 ------------------------------------------------------------------------------ Isot.species 1: A = 5234.44298 B = 1564.30014 C = 1204.69635 I.a = 96.54877 I.b = 323.07036 I.c = 419.50738 incr. from c.a = 0.15008 c.b = 0.27463 c.c = 0.31296 r( 9, 1) = 1.09878(rigid) + 0.01001(Laurie) = 1.10879 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 2: A = 5220.85954 B = 1546.23521 C = 1193.24654 I.a = 96.79996 I.b = 326.84485 I.c = 423.53277 incr. from c.a = 0.15028 c.b = 0.27623 c.c = 0.31446 r( 9, 1) = 1.09878(rigid) + 0.01001(Laurie) = 1.10879 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 3: A = 5231.57772 B = 1563.17120 C = 1203.87512 I.a = 96.60164 I.b = 323.30369 I.c = 419.79355 incr. from c.a = 0.15012 c.b = 0.27473 c.c = 0.31307 r( 9, 1) = 1.09878(rigid) + 0.01001(Laurie) = 1.10879 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 4: A = 5171.17913 B = 1564.29813 C = 1201.31409 I.a = 97.72994 I.b = 323.07078 I.c = 420.68849 incr. from c.a = 0.15099 c.b = 0.27463 c.c = 0.31340 r( 9, 1) = 1.09878(rigid) + 0.01001(Laurie) = 1.10879 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 5: A = 5140.77181 B = 1555.53366 C = 1194.50507 I.a = 98.30800 I.b = 324.89108 I.c = 423.08653 incr. from c.a = 0.15145 c.b = 0.27539 c.c = 0.31429 r( 9, 1) = 1.09878(rigid) + 0.01001(Laurie) = 1.10879 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 6: A = 5230.64405 B = 1540.30112 C = 1190.21680 I.a = 96.61889 I.b = 328.10403 I.c = 424.61089 incr. from c.a = 0.15013 c.b = 0.27676 c.c = 0.31486 r( 9, 1) = 1.09878(rigid) + 0.01001(Laurie) = 1.10879 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 7: A = 5145.46354 B = 1563.45214 C = 1199.42370 I.a = 98.21836 I.b = 323.24559 I.c = 421.35153 incr. from c.a = 0.15137 c.b = 0.27470 c.c = 0.31365 r( 9, 1) = 1.09878(rigid) + 0.01001(Laurie) = 1.10879 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 8: A = 5177.22988 B = 1549.03065 C = 1192.61123 I.a = 97.61572 I.b = 326.25501 I.c = 423.75839 incr. from c.a = 0.15091 c.b = 0.27597 c.c = 0.31454 r( 9, 1) = 1.09878(rigid) + 0.01001(Laurie) = 1.10879 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 9: A = 5106.14468 B = 1540.68708 C = 1183.88031 I.a = 98.97467 I.b = 328.02184 I.c = 426.88354 incr. from c.a = 0.15198 c.b = 0.27670 c.c = 0.31570 r( 9, 1) = 1.09878(rigid) + 0.00711(Laurie) = 1.10589 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 10: A = 5221.99547 B = 1492.77346 C = 1161.21247 I.a = 96.77891 I.b = 338.55037 I.c = 435.21666 incr. from c.a = 0.15027 c.b = 0.28113 c.c = 0.31877 r( 9, 1) = 1.09878(rigid) + 0.01001(Laurie) = 1.10879 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 I.obs, I.obs-calc and derivatives: 96.55022 0.00145 ... 0.750 70.033 49.943 7.180 -4.621 -6.265 8.019 3.095 -0.051 1.203 0.743 0.107 1.722 -0.169 -0.015 9.818 323.07568 0.00532 ... 138.496 31.332 36.694 95.847 46.280 40.010 63.288 1.091 0.584 0.655 0.127 1.142 -0.942 1.347 0.084 17.967 419.51241 0.00502 ... 139.239 101.335 86.615 103.019 41.658 33.745 71.300 4.185 0.533 1.857 0.870 1.249 0.780 1.178 0.069 20.474 96.79662 -0.00335 ... 0.755 69.890 50.111 6.978 -4.527 -6.168 8.432 3.064 -0.055 1.197 0.746 0.105 1.719 -0.176 -0.015 9.831 326.82668 -0.01816 ... 141.392 32.297 36.953 97.026 46.677 40.123 62.571 1.104 0.583 0.673 0.124 1.155 -0.962 1.343 0.083 18.071 423.50842 -0.02434 ... 142.139 102.157 87.042 103.995 42.149 33.955 70.996 4.166 0.528 1.869 0.869 1.260 0.756 1.167 0.068 20.572 96.59706 -0.00458 ... 0.712 70.136 49.900 7.169 -4.600 -6.289 8.103 3.088 -0.057 1.205 0.743 0.108 1.719 -0.171 -0.015 9.821 323.29619 -0.00750 ... 138.252 31.506 36.806 96.108 46.387 40.065 63.150 1.091 0.585 0.657 0.127 1.145 -0.946 1.345 0.084 17.973 419.77860 -0.01495 ... 138.957 101.611 86.684 103.269 41.786 33.777 71.247 4.178 0.528 1.862 0.869 1.252 0.773 1.174 0.069 20.481 97.73722 0.00728 ... 0.863 71.336 50.327 7.105 -4.685 -6.053 7.780 3.115 -0.030 1.186 0.750 0.103 1.737 -0.164 -0.015 9.878 323.06726 -0.00351 ... 138.482 31.312 36.709 95.851 46.286 40.018 63.290 1.090 0.583 0.655 0.128 1.142 -0.942 1.347 0.084 17.967 420.69170 0.00321 ... 139.338 102.618 87.014 102.948 41.601 33.965 71.064 4.204 0.553 1.840 0.877 1.245 0.795 1.182 0.069 20.503 98.30622 -0.00178 ... 0.649 70.697 51.067 7.094 -4.570 -5.634 8.304 3.078 -0.063 1.220 0.761 0.094 1.747 -0.172 -0.015 9.908 324.90091 0.00983 ... 139.452 32.812 35.628 98.291 45.833 39.429 63.004 1.138 0.623 0.666 0.117 1.144 -0.937 1.362 0.085 18.016 423.09482 0.00828 ... 140.094 103.479 86.673 105.377 41.262 33.795 71.302 4.215 0.560 1.886 0.877 1.238 0.810 1.190 0.069 20.561 96.61507 -0.00382 ... 0.699 70.048 50.250 7.107 -4.596 -6.493 8.149 3.086 -0.058 1.211 0.748 0.112 1.728 -0.171 -0.015 9.822 328.11892 0.01488 ... 139.776 32.572 35.780 99.312 45.705 42.412 63.576 1.115 0.600 0.723 0.123 1.218 -0.924 1.360 0.085 18.106 424.61932 0.00843 ... 140.468 102.590 86.007 106.411 41.108 35.919 71.719 4.200 0.542 1.934 0.870 1.330 0.803 1.189 0.070 20.598 98.20895 -0.00942 ... 0.691 71.200 51.244 7.412 -4.583 -6.632 8.123 3.083 -0.063 1.231 0.733 0.115 1.743 -0.172 -0.015 9.903 323.23620 -0.00939 ... 138.648 30.958 37.301 95.508 46.216 40.052 63.548 1.081 0.573 0.647 0.130 1.138 -0.951 1.346 0.084 17.971 421.33303 -0.01850 ... 139.332 102.128 88.522 102.912 41.633 33.421 71.664 4.163 0.510 1.877 0.862 1.252 0.791 1.174 0.069 20.519 97.62959 0.01388 ... 0.895 71.664 50.463 7.721 -5.069 -6.838 7.660 3.117 -0.031 1.244 0.776 0.120 1.782 -0.164 -0.015 9.873 326.25164 -0.00337 ... 139.200 29.988 39.118 94.521 49.477 40.090 64.246 1.058 0.548 0.626 0.152 1.125 -0.968 1.345 0.084 18.054 423.76835 0.00996 ... 140.088 101.622 89.559 102.234 44.407 33.252 71.900 4.174 0.517 1.870 0.928 1.245 0.813 1.181 0.070 20.578 98.98052 0.00585 ... 0.705 69.354 50.619 6.448 -4.294 -5.867 9.455 5.961 -0.057 1.179 0.753 0.097 1.714 -0.193 -0.031 9.945 328.02669 0.00485 ... 142.120 33.641 36.146 97.767 46.571 39.652 61.718 2.314 0.548 0.708 0.111 1.168 -0.975 1.354 0.167 18.100 426.87734 -0.00620 ... 142.818 102.965 86.742 104.207 42.276 33.786 71.166 8.273 0.492 1.887 0.863 1.265 0.739 1.161 0.136 20.654 96.77662 -0.00229 ... 0.819 70.495 49.517 7.588 -4.779 -6.504 8.223 3.148 -0.053 1.218 0.737 0.113 1.724 -0.176 -0.015 9.831 338.55014 -0.00023 ... 146.115 31.733 39.108 98.063 47.715 41.273 70.530 1.025 0.647 0.641 0.142 1.159 -0.981 1.477 0.082 18.391 435.21329 -0.00336 ... 146.927 102.197 88.603 105.644 42.936 34.770 78.746 4.172 0.594 1.858 0.879 1.272 0.742 1.301 0.067 20.854 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 1: Chi-squared = 0.0027762246 ALAMDA = 0.10E-03 Constants (value,error,change): R( 2, 1) = 1.48867 +- 0.00066 -0.001326 R( 3, 2) = 1.39951 +- 0.00096 -0.001494 R( 6, 2) = 1.39631 +- 0.00114 -0.002793 R( 4, 3) = 1.39024 +- 0.00090 -0.001258 R( 7, 6) = 1.39038 +- 0.00174 -0.004318 R( 5, 4) = 1.39678 +- 0.00219 -0.002718 R( 8, 1) = 1.21351 +- 0.00122 -0.002494 R( 9, 1) = 1.09878 +- 0.00361 -0.001223 A( 3, 2, 1) = 120.04079 +- 0.11964 0.050786 A( 4, 3, 2) = 119.52780 +- 0.05222 -0.072198 A( 7, 6, 2) = 119.78217 +- 0.09774 -0.087829 A( 5, 4, 3) = 120.03492 +- 0.07029 -0.095083 A( 6, 2, 3) = 120.37157 +- 0.04985 0.031568 A( 8, 1, 2) = 124.18034 +- 0.06869 -0.089664 A( 9, 1, 2) = 114.80583 +- 0.19169 -0.184170 c_a = c_b = c_c = 0.01529 +- 0.00102 -0.000414 ------------------------------------------------------------------------------ ITERATION 2 ------------------------------------------------------------------------------ Isot.species 1: A = 5234.36395 B = 1564.32323 C = 1204.71336 I.a = 96.55022 I.b = 323.06559 I.c = 419.50146 incr. from c.a = 0.15359 c.b = 0.28105 c.c = 0.32027 r( 9, 1) = 1.10090(rigid) + 0.01001(Laurie) = 1.11090 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 2: A = 5220.86205 B = 1546.29686 C = 1193.29077 I.a = 96.79992 I.b = 326.83181 I.c = 423.51707 incr. from c.a = 0.15379 c.b = 0.28268 c.c = 0.32180 r( 9, 1) = 1.10090(rigid) + 0.01001(Laurie) = 1.11090 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 3: A = 5231.64358 B = 1563.19324 C = 1203.89917 I.a = 96.60043 I.b = 323.29913 I.c = 419.78516 incr. from c.a = 0.15363 c.b = 0.28115 c.c = 0.32038 r( 9, 1) = 1.10090(rigid) + 0.01001(Laurie) = 1.11090 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 4: A = 5170.75764 B = 1564.32160 C = 1201.31268 I.a = 97.73790 I.b = 323.06593 I.c = 420.68898 incr. from c.a = 0.15453 c.b = 0.28105 c.c = 0.32073 r( 9, 1) = 1.10090(rigid) + 0.01001(Laurie) = 1.11090 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 5: A = 5140.76548 B = 1555.52205 C = 1194.50531 I.a = 98.30812 I.b = 324.89351 I.c = 423.08645 incr. from c.a = 0.15499 c.b = 0.28183 c.c = 0.32164 r( 9, 1) = 1.10090(rigid) + 0.01001(Laurie) = 1.11090 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 6: A = 5230.68356 B = 1540.27555 C = 1190.21092 I.a = 96.61816 I.b = 328.10948 I.c = 424.61299 incr. from c.a = 0.15364 c.b = 0.28323 c.c = 0.32222 r( 9, 1) = 1.10090(rigid) + 0.01001(Laurie) = 1.11090 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 7: A = 5145.89320 B = 1563.49947 C = 1199.48237 I.a = 98.21016 I.b = 323.23580 I.c = 421.33092 incr. from c.a = 0.15490 c.b = 0.28112 c.c = 0.32097 r( 9, 1) = 1.10090(rigid) + 0.01001(Laurie) = 1.11090 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 8: A = 5176.54827 B = 1549.08442 C = 1192.61433 I.a = 97.62857 I.b = 326.24369 I.c = 423.75728 incr. from c.a = 0.15445 c.b = 0.28242 c.c = 0.32189 r( 9, 1) = 1.10090(rigid) + 0.01001(Laurie) = 1.11090 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 9: A = 5106.06376 B = 1540.70218 C = 1183.89219 I.a = 98.97624 I.b = 328.01862 I.c = 426.87925 incr. from c.a = 0.15553 c.b = 0.28316 c.c = 0.32308 r( 9, 1) = 1.10090(rigid) + 0.00711(Laurie) = 1.10801 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 10: A = 5222.08538 B = 1492.78063 C = 1161.22828 I.a = 96.77724 I.b = 338.54875 I.c = 435.21073 incr. from c.a = 0.15378 c.b = 0.28770 c.c = 0.32622 r( 9, 1) = 1.10090(rigid) + 0.01001(Laurie) = 1.11090 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 I.obs, I.obs-calc and derivatives: 96.55022 -0.00001 ... 0.771 69.934 50.147 7.057 -4.455 -6.176 7.935 3.093 -0.049 1.199 0.749 0.106 1.722 -0.168 -0.015 9.818 323.07568 0.01009 ... 138.373 31.591 36.377 96.011 46.291 39.948 63.530 1.099 0.567 0.665 0.119 1.147 -0.947 1.341 0.084 17.966 419.51241 0.01095 ... 139.136 101.494 86.501 103.060 41.835 33.772 71.459 4.191 0.518 1.863 0.868 1.252 0.774 1.172 0.069 20.474 96.79662 -0.00330 ... 0.776 69.791 50.313 6.856 -4.360 -6.079 8.345 3.063 -0.053 1.193 0.751 0.103 1.719 -0.176 -0.015 9.831 326.82668 -0.00513 ... 141.265 32.557 36.635 97.187 46.686 40.060 62.814 1.112 0.566 0.683 0.116 1.160 -0.968 1.337 0.084 18.070 423.50842 -0.00865 ... 142.033 102.317 86.925 104.035 42.326 33.982 71.153 4.173 0.513 1.875 0.866 1.263 0.750 1.161 0.068 20.572 96.59706 -0.00337 ... 0.733 70.034 50.105 7.046 -4.435 -6.199 8.017 3.087 -0.055 1.201 0.748 0.106 1.719 -0.170 -0.015 9.821 323.29619 -0.00294 ... 138.129 31.764 36.489 96.272 46.398 40.003 63.393 1.099 0.569 0.668 0.119 1.150 -0.952 1.339 0.084 17.973 419.77860 -0.00656 ... 138.854 101.767 86.571 103.310 41.963 33.805 71.404 4.185 0.513 1.868 0.867 1.255 0.766 1.169 0.069 20.481 97.73722 -0.00069 ... 0.885 71.239 50.534 6.983 -4.517 -5.963 7.697 3.114 -0.028 1.182 0.755 0.102 1.736 -0.163 -0.015 9.878 323.06726 0.00133 ... 138.360 31.573 36.390 96.015 46.296 39.955 63.533 1.099 0.567 0.665 0.120 1.147 -0.947 1.341 0.084 17.966 420.69170 0.00272 ... 139.238 102.781 86.902 102.990 41.779 33.993 71.224 4.211 0.538 1.846 0.874 1.249 0.788 1.177 0.069 20.503 98.30622 -0.00190 ... 0.667 70.593 51.272 6.967 -4.398 -5.543 8.220 3.077 -0.062 1.216 0.766 0.093 1.746 -0.172 -0.016 9.908 324.90091 0.00740 ... 139.334 33.079 35.313 98.459 45.838 39.365 63.249 1.146 0.607 0.676 0.109 1.149 -0.942 1.356 0.085 18.016 423.09482 0.00837 ... 139.994 103.641 86.562 105.418 41.440 33.823 71.463 4.222 0.545 1.892 0.875 1.241 0.804 1.184 0.069 20.561 96.61507 -0.00309 ... 0.719 69.948 50.449 6.984 -4.428 -6.401 8.063 3.085 -0.056 1.207 0.753 0.110 1.727 -0.170 -0.015 9.822 328.11892 0.00944 ... 139.654 32.834 35.469 99.479 45.714 42.349 63.825 1.123 0.583 0.734 0.115 1.223 -0.930 1.354 0.085 18.106 424.61932 0.00633 ... 140.366 102.751 85.895 106.455 41.285 35.948 71.881 4.207 0.526 1.940 0.868 1.333 0.797 1.184 0.070 20.598 98.20895 -0.00122 ... 0.709 71.094 51.452 7.284 -4.419 -6.542 8.041 3.082 -0.062 1.226 0.738 0.113 1.742 -0.171 -0.015 9.902 323.23620 0.00040 ... 138.522 31.222 36.972 95.679 46.229 39.990 63.786 1.089 0.557 0.657 0.122 1.143 -0.957 1.340 0.084 17.971 421.33303 0.00211 ... 139.224 102.285 88.401 102.954 41.809 33.449 71.820 4.170 0.495 1.883 0.860 1.255 0.785 1.168 0.069 20.519 97.62959 0.00102 ... 0.918 71.575 50.676 7.596 -4.897 -6.754 7.576 3.116 -0.030 1.240 0.782 0.118 1.782 -0.163 -0.015 9.874 326.25164 0.00796 ... 139.071 30.238 38.792 94.687 49.494 40.032 64.490 1.066 0.531 0.636 0.144 1.130 -0.975 1.339 0.084 18.053 423.76835 0.01106 ... 139.981 101.782 89.445 102.275 44.596 33.279 72.060 4.180 0.501 1.876 0.925 1.248 0.806 1.176 0.070 20.578 98.98052 0.00428 ... 0.725 69.250 50.818 6.328 -4.123 -5.775 9.366 5.958 -0.055 1.175 0.758 0.096 1.714 -0.193 -0.031 9.945 328.02669 0.00807 ... 142.003 33.907 35.828 97.927 46.575 39.586 61.962 2.330 0.531 0.719 0.103 1.173 -0.980 1.348 0.167 18.100 426.87734 -0.00191 ... 142.720 103.127 86.623 104.247 42.451 33.812 71.321 8.286 0.477 1.893 0.860 1.268 0.733 1.155 0.136 20.653 96.77662 -0.00062 ... 0.840 70.395 49.726 7.460 -4.615 -6.415 8.137 3.146 -0.052 1.214 0.743 0.112 1.723 -0.175 -0.015 9.831 338.55014 0.00139 ... 145.986 32.004 38.777 98.235 47.732 41.209 70.791 1.033 0.629 0.651 0.134 1.164 -0.987 1.470 0.082 18.391 435.21329 0.00256 ... 146.818 102.368 88.480 105.687 43.116 34.795 78.921 4.178 0.578 1.864 0.876 1.275 0.735 1.295 0.067 20.854 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 2: Chi-squared = 0.0009621766 ALAMDA = 0.10E-04 Constants (value,error,change): R( 2, 1) = 1.48718 +- 0.00111 -0.001494 R( 3, 2) = 1.39749 +- 0.00159 -0.002017 R( 6, 2) = 1.39419 +- 0.00189 -0.002116 R( 4, 3) = 1.39028 +- 0.00152 0.000035 R( 7, 6) = 1.39278 +- 0.00245 0.002401 R( 5, 4) = 1.39938 +- 0.00292 0.002599 R( 8, 1) = 1.21243 +- 0.00176 -0.001073 R( 9, 1) = 1.10090 +- 0.00251 0.002118 A( 3, 2, 1) = 120.34881 +- 0.14426 0.308027 A( 4, 3, 2) = 119.50714 +- 0.08763 -0.020660 A( 7, 6, 2) = 119.95116 +- 0.14019 0.168988 A( 5, 4, 3) = 120.07109 +- 0.10614 0.036169 A( 6, 2, 3) = 120.48459 +- 0.08664 0.113018 A( 8, 1, 2) = 124.21047 +- 0.11861 0.030133 A( 9, 1, 2) = 115.09288 +- 0.16111 0.287050 c_a = c_b = c_c = 0.01564 +- 0.00062 0.000357 ------------------------------------------------------------------------------ ITERATION 3 ------------------------------------------------------------------------------ Isot.species 1: A = 5234.43231 B = 1564.30580 C = 1204.70728 I.a = 96.54896 I.b = 323.06919 I.c = 419.50357 incr. from c.a = 0.15389 c.b = 0.28160 c.c = 0.32090 r( 9, 1) = 1.10282(rigid) + 0.01001(Laurie) = 1.11283 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 2: A = 5221.00446 B = 1546.31480 C = 1193.30952 I.a = 96.79728 I.b = 326.82802 I.c = 423.51042 incr. from c.a = 0.15409 c.b = 0.28323 c.c = 0.32243 r( 9, 1) = 1.10282(rigid) + 0.01001(Laurie) = 1.11282 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 3: A = 5231.77909 B = 1563.17796 C = 1203.89792 I.a = 96.59793 I.b = 323.30229 I.c = 419.78560 incr. from c.a = 0.15393 c.b = 0.28170 c.c = 0.32101 r( 9, 1) = 1.10282(rigid) + 0.01001(Laurie) = 1.11282 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 4: A = 5170.81002 B = 1564.30412 C = 1201.30584 I.a = 97.73691 I.b = 323.06954 I.c = 420.69138 incr. from c.a = 0.15483 c.b = 0.28160 c.c = 0.32136 r( 9, 1) = 1.10282(rigid) + 0.01001(Laurie) = 1.11282 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 5: A = 5140.82478 B = 1555.49008 C = 1194.49029 I.a = 98.30699 I.b = 324.90018 I.c = 423.09177 incr. from c.a = 0.15529 c.b = 0.28239 c.c = 0.32227 r( 9, 1) = 1.10282(rigid) + 0.01001(Laurie) = 1.11282 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 6: A = 5230.79050 B = 1540.23755 C = 1190.19439 I.a = 96.61618 I.b = 328.11757 I.c = 424.61888 incr. from c.a = 0.15394 c.b = 0.28379 c.c = 0.32285 r( 9, 1) = 1.10282(rigid) + 0.01001(Laurie) = 1.11282 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 7: A = 5145.93891 B = 1563.50049 C = 1199.48610 I.a = 98.20929 I.b = 323.23560 I.c = 421.32961 incr. from c.a = 0.15521 c.b = 0.28167 c.c = 0.32160 r( 9, 1) = 1.10282(rigid) + 0.01001(Laurie) = 1.11282 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 8: A = 5176.45628 B = 1549.05020 C = 1192.58980 I.a = 97.63031 I.b = 326.25089 I.c = 423.76600 incr. from c.a = 0.15475 c.b = 0.28297 c.c = 0.32253 r( 9, 1) = 1.10282(rigid) + 0.01001(Laurie) = 1.11282 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 9: A = 5106.11076 B = 1540.68677 C = 1183.88625 I.a = 98.97533 I.b = 328.02191 I.c = 426.88139 incr. from c.a = 0.15584 c.b = 0.28372 c.c = 0.32371 r( 9, 1) = 1.10282(rigid) + 0.00711(Laurie) = 1.10993 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 10: A = 5222.21521 B = 1492.76526 C = 1161.22600 I.a = 96.77483 I.b = 338.55223 I.c = 435.21159 incr. from c.a = 0.15407 c.b = 0.28826 c.c = 0.32686 r( 9, 1) = 1.10282(rigid) + 0.01001(Laurie) = 1.11282 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 I.obs, I.obs-calc and derivatives: 96.55022 0.00125 ... 0.774 69.901 50.347 7.043 -4.416 -6.150 7.896 3.093 -0.049 1.198 0.753 0.105 1.720 -0.168 -0.015 9.818 323.07568 0.00649 ... 138.299 31.620 36.127 96.071 46.326 39.931 63.685 1.105 0.560 0.667 0.118 1.149 -0.949 1.337 0.084 17.966 419.51241 0.00883 ... 139.065 101.490 86.451 103.106 41.909 33.781 71.574 4.196 0.511 1.865 0.871 1.254 0.770 1.169 0.069 20.474 96.79662 -0.00066 ... 0.779 69.758 50.512 6.843 -4.322 -6.053 8.303 3.062 -0.053 1.193 0.755 0.103 1.717 -0.176 -0.015 9.831 326.82668 -0.00134 ... 141.188 32.584 36.383 97.245 46.721 40.042 62.970 1.117 0.559 0.685 0.115 1.162 -0.970 1.333 0.084 18.070 423.50842 -0.00199 ... 141.959 102.312 86.871 104.080 42.399 33.990 71.267 4.178 0.506 1.877 0.869 1.265 0.747 1.158 0.068 20.572 96.59706 -0.00087 ... 0.737 70.000 50.305 7.032 -4.397 -6.172 7.976 3.086 -0.055 1.200 0.752 0.105 1.717 -0.170 -0.015 9.821 323.29619 -0.00610 ... 138.054 31.792 36.239 96.331 46.434 39.986 63.549 1.105 0.562 0.670 0.118 1.152 -0.954 1.336 0.084 17.973 419.77860 -0.00700 ... 138.784 101.761 86.521 103.355 42.037 33.814 71.518 4.190 0.506 1.869 0.870 1.257 0.763 1.166 0.069 20.481 97.73722 0.00030 ... 0.890 71.206 50.736 6.969 -4.478 -5.936 7.658 3.113 -0.028 1.182 0.759 0.101 1.735 -0.163 -0.015 9.878 323.06726 -0.00228 ... 138.286 31.602 36.140 96.075 46.332 39.938 63.688 1.104 0.560 0.667 0.118 1.149 -0.949 1.337 0.084 17.966 420.69170 0.00032 ... 139.168 102.777 86.853 103.036 41.853 34.002 71.339 4.216 0.531 1.848 0.877 1.250 0.785 1.174 0.069 20.503 98.30622 -0.00077 ... 0.670 70.559 51.474 6.953 -4.358 -5.515 8.181 3.076 -0.062 1.216 0.770 0.092 1.745 -0.172 -0.016 9.908 324.90091 0.00073 ... 139.262 33.110 35.065 98.520 45.872 39.347 63.406 1.152 0.600 0.678 0.108 1.151 -0.944 1.353 0.085 18.016 423.09482 0.00305 ... 139.924 103.638 86.516 105.465 41.514 33.832 71.580 4.227 0.538 1.893 0.877 1.243 0.800 1.181 0.069 20.561 96.61507 -0.00112 ... 0.723 69.914 50.648 6.971 -4.390 -6.373 8.023 3.084 -0.056 1.207 0.757 0.110 1.726 -0.170 -0.015 9.822 328.11892 0.00134 ... 139.580 32.862 35.223 99.539 45.749 42.330 63.982 1.128 0.576 0.735 0.114 1.225 -0.932 1.350 0.085 18.106 424.61932 0.00044 ... 140.295 102.746 85.848 106.502 41.358 35.958 71.998 4.211 0.519 1.941 0.870 1.335 0.793 1.180 0.070 20.598 98.20895 -0.00035 ... 0.711 71.058 51.661 7.268 -4.381 -6.514 8.003 3.081 -0.062 1.226 0.742 0.112 1.740 -0.171 -0.015 9.902 323.23620 0.00061 ... 138.446 31.255 36.713 95.742 46.265 39.973 63.938 1.095 0.550 0.659 0.121 1.145 -0.959 1.336 0.084 17.971 421.33303 0.00342 ... 139.149 102.282 88.350 103.002 41.883 33.459 71.934 4.174 0.488 1.884 0.863 1.257 0.781 1.165 0.069 20.518 97.62959 -0.00071 ... 0.922 71.545 50.882 7.582 -4.857 -6.729 7.536 3.115 -0.030 1.240 0.786 0.117 1.780 -0.163 -0.015 9.874 326.25164 0.00075 ... 138.995 30.265 38.535 94.745 49.533 40.016 64.646 1.071 0.524 0.638 0.143 1.132 -0.977 1.335 0.084 18.053 423.76835 0.00235 ... 139.909 101.779 89.393 102.320 44.675 33.288 72.176 4.185 0.494 1.877 0.928 1.250 0.803 1.172 0.070 20.578 98.98052 0.00519 ... 0.729 69.216 51.015 6.314 -4.083 -5.748 9.324 5.957 -0.055 1.174 0.762 0.095 1.712 -0.193 -0.031 9.945 328.02669 0.00478 ... 141.930 33.937 35.575 97.986 46.609 39.568 62.118 2.341 0.524 0.721 0.101 1.175 -0.982 1.345 0.167 18.100 426.87734 -0.00406 ... 142.651 103.123 86.567 104.292 42.525 33.820 71.435 8.295 0.469 1.894 0.863 1.270 0.730 1.152 0.136 20.653 96.77662 0.00178 ... 0.843 70.361 49.929 7.445 -4.577 -6.388 8.096 3.145 -0.052 1.213 0.747 0.111 1.722 -0.175 -0.015 9.831 338.55014 -0.00209 ... 145.909 32.036 38.516 98.296 47.769 41.190 70.959 1.039 0.622 0.653 0.132 1.166 -0.989 1.466 0.082 18.391 435.21329 0.00170 ... 146.745 102.366 88.422 105.733 43.191 34.803 79.048 4.183 0.570 1.866 0.879 1.277 0.731 1.291 0.067 20.854 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 3: Chi-squared = 0.0003293935 ALAMDA = 0.10E-05 Constants (value,error,change): R( 2, 1) = 1.48602 +- 0.00154 -0.001160 R( 3, 2) = 1.39473 +- 0.00233 -0.002764 R( 6, 2) = 1.39317 +- 0.00266 -0.001017 R( 4, 3) = 1.39166 +- 0.00221 0.001383 R( 7, 6) = 1.39810 +- 0.00287 0.005322 R( 5, 4) = 1.40040 +- 0.00261 0.001023 R( 8, 1) = 1.21216 +- 0.00219 -0.000270 R( 9, 1) = 1.10282 +- 0.00218 0.001921 A( 3, 2, 1) = 120.42011 +- 0.19894 0.071300 A( 4, 3, 2) = 119.50238 +- 0.13323 -0.004766 A( 7, 6, 2) = 119.80695 +- 0.15659 -0.144210 A( 5, 4, 3) = 120.04179 +- 0.11147 -0.029294 A( 6, 2, 3) = 120.71451 +- 0.13363 0.229923 A( 8, 1, 2) = 124.28744 +- 0.18077 0.076975 A( 9, 1, 2) = 115.22860 +- 0.17330 0.135723 c_a = c_b = c_c = 0.01567 +- 0.00036 0.000031 ------------------------------------------------------------------------------ ITERATION 4 ------------------------------------------------------------------------------ Isot.species 1: A = 5234.50322 B = 1564.29921 C = 1204.70725 I.a = 96.54765 I.b = 323.07055 I.c = 419.50359 incr. from c.a = 0.15394 c.b = 0.28170 c.c = 0.32101 r( 9, 1) = 1.10271(rigid) + 0.01001(Laurie) = 1.11272 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 2: A = 5221.06098 B = 1546.31473 C = 1193.31254 I.a = 96.79623 I.b = 326.82804 I.c = 423.50934 incr. from c.a = 0.15414 c.b = 0.28333 c.c = 0.32254 r( 9, 1) = 1.10271(rigid) + 0.01001(Laurie) = 1.11272 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 3: A = 5231.87590 B = 1563.18604 C = 1203.90795 I.a = 96.59614 I.b = 323.30062 I.c = 419.78210 incr. from c.a = 0.15398 c.b = 0.28180 c.c = 0.32112 r( 9, 1) = 1.10271(rigid) + 0.01001(Laurie) = 1.11272 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 4: A = 5170.89259 B = 1564.29697 C = 1201.30619 I.a = 97.73535 I.b = 323.07101 I.c = 420.69126 incr. from c.a = 0.15488 c.b = 0.28170 c.c = 0.32147 r( 9, 1) = 1.10271(rigid) + 0.01001(Laurie) = 1.11272 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 5: A = 5140.88416 B = 1555.47576 C = 1194.48517 I.a = 98.30585 I.b = 324.90317 I.c = 423.09358 incr. from c.a = 0.15534 c.b = 0.28249 c.c = 0.32238 r( 9, 1) = 1.10271(rigid) + 0.01001(Laurie) = 1.11272 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 6: A = 5230.85309 B = 1540.22736 C = 1190.19165 I.a = 96.61503 I.b = 328.11975 I.c = 424.61986 incr. from c.a = 0.15399 c.b = 0.28389 c.c = 0.32297 r( 9, 1) = 1.10271(rigid) + 0.01001(Laurie) = 1.11272 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 7: A = 5145.91318 B = 1563.49817 C = 1199.48345 I.a = 98.20978 I.b = 323.23607 I.c = 421.33054 incr. from c.a = 0.15526 c.b = 0.28177 c.c = 0.32171 r( 9, 1) = 1.10271(rigid) + 0.01001(Laurie) = 1.11272 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 8: A = 5176.54125 B = 1549.03717 C = 1192.58670 I.a = 97.62870 I.b = 326.25364 I.c = 423.76710 incr. from c.a = 0.15481 c.b = 0.28307 c.c = 0.32264 r( 9, 1) = 1.10271(rigid) + 0.01001(Laurie) = 1.11272 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 9: A = 5106.16611 B = 1540.68142 C = 1183.88617 I.a = 98.97426 I.b = 328.02304 I.c = 426.88142 incr. from c.a = 0.15589 c.b = 0.28382 c.c = 0.32383 r( 9, 1) = 1.10271(rigid) + 0.00711(Laurie) = 1.10982 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 10: A = 5222.30623 B = 1492.75880 C = 1161.22670 I.a = 96.77315 I.b = 338.55370 I.c = 435.21133 incr. from c.a = 0.15413 c.b = 0.28836 c.c = 0.32697 r( 9, 1) = 1.10271(rigid) + 0.01001(Laurie) = 1.11272 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 I.obs, I.obs-calc and derivatives: 96.55022 0.00256 ... 0.779 69.998 50.486 7.030 -4.427 -6.157 7.887 3.093 -0.048 1.201 0.753 0.105 1.716 -0.168 -0.015 9.818 323.07568 0.00513 ... 138.276 31.258 35.972 96.098 46.333 39.929 63.700 1.106 0.557 0.666 0.119 1.149 -0.949 1.337 0.084 17.966 419.51241 0.00882 ... 139.048 101.224 86.436 103.120 41.905 33.772 71.581 4.197 0.509 1.867 0.872 1.254 0.766 1.169 0.069 20.474 96.79662 0.00039 ... 0.785 69.857 50.650 6.831 -4.332 -6.060 8.295 3.062 -0.052 1.196 0.755 0.103 1.713 -0.175 -0.015 9.831 326.82668 -0.00136 ... 141.165 32.216 36.225 97.272 46.728 40.040 62.985 1.118 0.555 0.684 0.115 1.162 -0.970 1.333 0.084 18.070 423.50842 -0.00092 ... 141.942 102.042 86.852 104.094 42.395 33.981 71.273 4.179 0.503 1.879 0.870 1.265 0.742 1.158 0.068 20.572 96.59706 0.00092 ... 0.742 70.097 50.444 7.020 -4.407 -6.180 7.967 3.086 -0.055 1.203 0.752 0.105 1.713 -0.170 -0.015 9.821 323.29619 -0.00443 ... 138.034 31.427 36.083 96.356 46.440 39.984 63.564 1.106 0.558 0.669 0.119 1.152 -0.954 1.335 0.084 17.973 419.77860 -0.00350 ... 138.768 101.493 86.504 103.368 42.032 33.804 71.525 4.191 0.504 1.872 0.871 1.257 0.759 1.166 0.069 20.481 97.73722 0.00186 ... 0.896 71.306 50.875 6.958 -4.489 -5.944 7.649 3.113 -0.028 1.185 0.760 0.101 1.730 -0.163 -0.015 9.878 323.06726 -0.00375 ... 138.262 31.237 35.987 96.102 46.340 39.937 63.703 1.105 0.556 0.666 0.119 1.149 -0.949 1.337 0.084 17.966 420.69170 0.00045 ... 139.149 102.512 86.839 103.052 41.850 33.993 71.345 4.217 0.529 1.850 0.878 1.250 0.780 1.174 0.069 20.503 98.30622 0.00037 ... 0.675 70.659 51.615 6.940 -4.368 -5.522 8.173 3.076 -0.061 1.219 0.771 0.092 1.740 -0.172 -0.016 9.908 324.90091 -0.00226 ... 139.240 32.741 34.911 98.548 45.879 39.345 63.421 1.153 0.596 0.677 0.108 1.151 -0.944 1.352 0.085 18.016 423.09482 0.00124 ... 139.908 103.369 86.503 105.480 41.510 33.822 71.586 4.228 0.535 1.896 0.879 1.243 0.796 1.181 0.069 20.561 96.61507 0.00004 ... 0.728 70.012 50.787 6.958 -4.400 -6.381 8.014 3.084 -0.056 1.210 0.758 0.110 1.721 -0.170 -0.015 9.822 328.11892 -0.00083 ... 139.558 32.490 35.071 99.566 45.755 42.328 63.997 1.130 0.572 0.735 0.114 1.225 -0.932 1.350 0.085 18.106 424.61932 -0.00054 ... 140.278 102.471 85.835 106.517 41.355 35.948 72.005 4.213 0.517 1.944 0.872 1.335 0.789 1.180 0.070 20.598 98.20895 -0.00084 ... 0.716 71.155 51.805 7.255 -4.391 -6.522 7.995 3.081 -0.061 1.229 0.743 0.112 1.736 -0.171 -0.015 9.902 323.23620 0.00013 ... 138.423 30.895 36.555 95.770 46.272 39.970 63.952 1.096 0.547 0.658 0.122 1.145 -0.959 1.336 0.084 17.971 421.33303 0.00249 ... 139.131 102.020 88.337 103.017 41.880 33.449 71.940 4.175 0.485 1.887 0.864 1.257 0.776 1.165 0.069 20.518 97.62959 0.00089 ... 0.928 71.641 51.024 7.570 -4.868 -6.736 7.528 3.115 -0.029 1.243 0.787 0.117 1.776 -0.163 -0.015 9.874 326.25164 -0.00199 ... 138.972 29.909 38.373 94.772 49.540 40.014 64.661 1.072 0.521 0.637 0.143 1.132 -0.977 1.335 0.084 18.054 423.76835 0.00124 ... 139.892 101.518 89.374 102.334 44.671 33.278 72.182 4.186 0.492 1.880 0.930 1.249 0.798 1.172 0.070 20.578 98.98052 0.00626 ... 0.734 69.318 51.152 6.302 -4.094 -5.755 9.315 5.956 -0.054 1.177 0.762 0.095 1.708 -0.193 -0.031 9.945 328.02669 0.00364 ... 141.909 33.566 35.419 98.013 46.616 39.565 62.133 2.344 0.521 0.720 0.102 1.175 -0.982 1.345 0.167 18.100 426.87734 -0.00408 ... 142.635 102.853 86.547 104.307 42.521 33.810 71.441 8.298 0.467 1.897 0.864 1.270 0.725 1.152 0.136 20.653 96.77662 0.00347 ... 0.849 70.456 50.070 7.433 -4.587 -6.395 8.088 3.145 -0.051 1.216 0.747 0.111 1.717 -0.175 -0.015 9.831 338.55014 -0.00356 ... 145.886 31.661 38.353 98.323 47.775 41.188 70.975 1.040 0.619 0.653 0.133 1.166 -0.990 1.466 0.082 18.391 435.21329 0.00197 ... 146.727 102.086 88.400 105.748 43.187 34.793 79.055 4.184 0.568 1.868 0.880 1.277 0.727 1.291 0.067 20.854 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 4: Chi-squared = 0.0002827108 ALAMDA = 0.10E-06 Constants (value,error,change): R( 2, 1) = 1.48903 +- 0.00254 0.003015 R( 3, 2) = 1.39158 +- 0.00405 -0.003140 R( 6, 2) = 1.39184 +- 0.00455 -0.001332 R( 4, 3) = 1.39511 +- 0.00388 0.003452 R( 7, 6) = 1.39970 +- 0.00370 0.001594 R( 5, 4) = 1.39996 +- 0.00319 -0.000444 R( 8, 1) = 1.21240 +- 0.00289 0.000234 R( 9, 1) = 1.10271 +- 0.00287 -0.000108 A( 3, 2, 1) = 120.23328 +- 0.40477 -0.186834 A( 4, 3, 2) = 119.26764 +- 0.27256 -0.234740 A( 7, 6, 2) = 119.60241 +- 0.20910 -0.204543 A( 5, 4, 3) = 120.05187 +- 0.13851 0.010080 A( 6, 2, 3) = 121.11321 +- 0.25263 0.398695 A( 8, 1, 2) = 124.26987 +- 0.31145 -0.017570 A( 9, 1, 2) = 115.27660 +- 0.29228 0.047994 c_a = c_b = c_c = 0.01568 +- 0.00034 0.000005 ------------------------------------------------------------------------------ ITERATION 5 ------------------------------------------------------------------------------ Isot.species 1: A = 5234.48339 B = 1564.30232 C = 1204.70806 I.a = 96.54802 I.b = 323.06991 I.c = 419.50330 incr. from c.a = 0.15395 c.b = 0.28171 c.c = 0.32103 r( 9, 1) = 1.10236(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 2: A = 5221.01906 B = 1546.31886 C = 1193.31283 I.a = 96.79701 I.b = 326.82717 I.c = 423.50924 incr. from c.a = 0.15415 c.b = 0.28334 c.c = 0.32256 r( 9, 1) = 1.10236(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 3: A = 5231.82860 B = 1563.20138 C = 1203.91457 I.a = 96.59701 I.b = 323.29744 I.c = 419.77980 incr. from c.a = 0.15399 c.b = 0.28181 c.c = 0.32114 r( 9, 1) = 1.10236(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 4: A = 5170.86573 B = 1564.29933 C = 1201.30615 I.a = 97.73586 I.b = 323.07053 I.c = 420.69127 incr. from c.a = 0.15489 c.b = 0.28171 c.c = 0.32149 r( 9, 1) = 1.10236(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 5: A = 5140.87848 B = 1555.47568 C = 1194.48483 I.a = 98.30596 I.b = 324.90319 I.c = 423.09370 incr. from c.a = 0.15535 c.b = 0.28250 c.c = 0.32240 r( 9, 1) = 1.10236(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 6: A = 5230.79033 B = 1540.23121 C = 1190.19072 I.a = 96.61619 I.b = 328.11893 I.c = 424.62019 incr. from c.a = 0.15400 c.b = 0.28391 c.c = 0.32299 r( 9, 1) = 1.10236(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 7: A = 5145.90016 B = 1563.49844 C = 1199.48292 I.a = 98.21003 I.b = 323.23602 I.c = 421.33073 incr. from c.a = 0.15527 c.b = 0.28178 c.c = 0.32173 r( 9, 1) = 1.10236(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 8: A = 5176.53883 B = 1549.03802 C = 1192.58710 I.a = 97.62875 I.b = 326.25346 I.c = 423.76696 incr. from c.a = 0.15482 c.b = 0.28309 c.c = 0.32266 r( 9, 1) = 1.10236(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 9: A = 5106.13979 B = 1540.68524 C = 1183.88703 I.a = 98.97477 I.b = 328.02223 I.c = 426.88111 incr. from c.a = 0.15590 c.b = 0.28383 c.c = 0.32384 r( 9, 1) = 1.10236(rigid) + 0.00711(Laurie) = 1.10947 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 10: A = 5222.29003 B = 1492.76197 C = 1161.22783 I.a = 96.77345 I.b = 338.55298 I.c = 435.21090 incr. from c.a = 0.15414 c.b = 0.28838 c.c = 0.32699 r( 9, 1) = 1.10236(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 I.obs, I.obs-calc and derivatives: 96.55022 0.00220 ... 0.778 70.137 50.505 7.011 -4.428 -6.188 7.888 3.093 -0.048 1.206 0.753 0.106 1.713 -0.168 -0.015 9.818 323.07568 0.00577 ... 138.296 30.839 35.961 96.115 46.334 39.957 63.688 1.106 0.559 0.665 0.119 1.147 -0.948 1.338 0.084 17.966 419.51241 0.00910 ... 139.067 100.945 86.444 103.117 41.905 33.769 71.569 4.198 0.512 1.870 0.872 1.253 0.764 1.169 0.069 20.474 96.79662 -0.00039 ... 0.783 69.998 50.669 6.810 -4.333 -6.091 8.296 3.062 -0.052 1.200 0.755 0.103 1.710 -0.175 -0.015 9.831 326.82668 -0.00048 ... 141.185 31.790 36.214 97.289 46.729 40.069 62.973 1.119 0.558 0.683 0.115 1.160 -0.969 1.334 0.084 18.070 423.50842 -0.00082 ... 141.961 101.757 86.860 104.091 42.395 33.978 71.262 4.179 0.506 1.882 0.870 1.263 0.740 1.158 0.068 20.572 96.59706 0.00005 ... 0.741 70.238 50.463 7.001 -4.409 -6.211 7.968 3.086 -0.054 1.208 0.752 0.106 1.710 -0.170 -0.015 9.821 323.29619 -0.00126 ... 138.055 31.006 36.071 96.372 46.440 40.012 63.553 1.107 0.561 0.667 0.119 1.150 -0.953 1.336 0.084 17.973 419.77860 -0.00119 ... 138.789 101.213 86.511 103.364 42.031 33.801 71.514 4.191 0.507 1.875 0.871 1.256 0.757 1.166 0.069 20.481 97.73722 0.00136 ... 0.895 71.450 50.893 6.939 -4.490 -5.976 7.648 3.113 -0.027 1.189 0.759 0.102 1.728 -0.163 -0.015 9.878 323.06726 -0.00327 ... 138.279 30.815 35.979 96.120 46.342 39.967 63.691 1.106 0.559 0.665 0.119 1.147 -0.949 1.337 0.084 17.966 420.69170 0.00043 ... 139.166 102.233 86.849 103.051 41.851 33.991 71.333 4.217 0.532 1.853 0.878 1.249 0.778 1.174 0.069 20.503 98.30622 0.00026 ... 0.674 70.803 51.634 6.919 -4.370 -5.554 8.173 3.076 -0.061 1.223 0.770 0.093 1.738 -0.172 -0.016 9.908 324.90091 -0.00228 ... 139.260 32.313 34.901 98.566 45.880 39.373 63.409 1.154 0.599 0.676 0.109 1.149 -0.943 1.353 0.085 18.016 423.09482 0.00112 ... 139.926 103.085 86.512 105.477 41.510 33.819 71.575 4.228 0.538 1.899 0.879 1.242 0.794 1.181 0.069 20.561 96.61507 -0.00112 ... 0.727 70.153 50.808 6.938 -4.401 -6.413 8.015 3.084 -0.055 1.214 0.757 0.110 1.719 -0.170 -0.015 9.822 328.11892 -0.00001 ... 139.578 32.060 35.059 99.584 45.756 42.357 63.984 1.130 0.575 0.733 0.114 1.223 -0.931 1.351 0.085 18.106 424.61932 -0.00087 ... 140.297 102.182 85.845 106.514 41.354 35.945 71.993 4.213 0.520 1.947 0.872 1.333 0.787 1.181 0.070 20.598 98.20895 -0.00108 ... 0.716 71.297 51.824 7.235 -4.393 -6.552 7.995 3.081 -0.061 1.233 0.742 0.113 1.733 -0.171 -0.015 9.902 323.23620 0.00018 ... 138.443 30.477 36.545 95.786 46.273 39.999 63.941 1.096 0.549 0.657 0.122 1.143 -0.958 1.337 0.084 17.971 421.33303 0.00230 ... 139.151 101.743 88.346 103.013 41.879 33.447 71.929 4.176 0.488 1.889 0.864 1.256 0.775 1.165 0.069 20.519 97.62959 0.00085 ... 0.926 71.780 51.043 7.550 -4.870 -6.767 7.528 3.115 -0.028 1.248 0.786 0.118 1.773 -0.163 -0.015 9.874 326.25164 -0.00181 ... 138.993 29.497 38.362 94.789 49.541 40.041 64.649 1.073 0.523 0.635 0.144 1.130 -0.976 1.336 0.084 18.054 423.76835 0.00139 ... 139.912 101.246 89.382 102.331 44.670 33.276 72.171 4.187 0.495 1.883 0.929 1.248 0.796 1.173 0.070 20.578 98.98052 0.00575 ... 0.733 69.462 51.171 6.282 -4.095 -5.787 9.315 5.956 -0.054 1.182 0.762 0.096 1.705 -0.193 -0.031 9.945 328.02669 0.00446 ... 141.928 33.137 35.407 98.030 46.617 39.595 62.121 2.345 0.524 0.719 0.102 1.173 -0.981 1.345 0.167 18.100 426.87734 -0.00377 ... 142.652 102.569 86.555 104.304 42.521 33.808 71.430 8.298 0.470 1.900 0.864 1.269 0.723 1.152 0.136 20.653 96.77662 0.00317 ... 0.847 70.593 50.089 7.413 -4.588 -6.426 8.088 3.145 -0.051 1.221 0.747 0.112 1.715 -0.175 -0.015 9.831 338.55014 -0.00284 ... 145.908 31.227 38.342 98.341 47.776 41.216 70.962 1.040 0.621 0.651 0.133 1.164 -0.989 1.467 0.082 18.391 435.21329 0.00239 ... 146.748 101.789 88.407 105.746 43.187 34.791 79.043 4.184 0.571 1.871 0.880 1.276 0.725 1.292 0.067 20.854 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 5: Chi-squared = 0.0002497273 ALAMDA = 0.10E-07 Constants (value,error,change): R( 2, 1) = 1.49144 +- 0.00296 0.002405 R( 3, 2) = 1.39078 +- 0.00458 -0.000801 R( 6, 2) = 1.38969 +- 0.00540 -0.002156 R( 4, 3) = 1.39857 +- 0.00465 0.003460 R( 7, 6) = 1.39914 +- 0.00374 -0.000558 R( 5, 4) = 1.39852 +- 0.00343 -0.001441 R( 8, 1) = 1.21269 +- 0.00296 0.000297 R( 9, 1) = 1.10236 +- 0.00301 -0.000353 A( 3, 2, 1) = 119.93866 +- 0.51405 -0.294623 A( 4, 3, 2) = 118.98799 +- 0.35089 -0.279647 A( 7, 6, 2) = 119.56372 +- 0.21564 -0.038684 A( 5, 4, 3) = 120.11779 +- 0.14868 0.065914 A( 6, 2, 3) = 121.39122 +- 0.31189 0.278018 A( 8, 1, 2) = 124.30610 +- 0.35562 0.036223 A( 9, 1, 2) = 115.23581 +- 0.33630 -0.040786 c_a = c_b = c_c = 0.01568 +- 0.00032 0.000001 ------------------------------------------------------------------------------ ITERATION 6 ------------------------------------------------------------------------------ Isot.species 1: A = 5234.42411 B = 1564.30298 C = 1204.70531 I.a = 96.54911 I.b = 323.06977 I.c = 419.50426 incr. from c.a = 0.15395 c.b = 0.28171 c.c = 0.32103 r( 9, 1) = 1.10235(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 2: A = 5220.95967 B = 1546.31953 C = 1193.31013 I.a = 96.79811 I.b = 326.82702 I.c = 423.51020 incr. from c.a = 0.15415 c.b = 0.28334 c.c = 0.32256 r( 9, 1) = 1.10235(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 3: A = 5231.76434 B = 1563.20330 C = 1203.91230 I.a = 96.59820 I.b = 323.29705 I.c = 419.78058 incr. from c.a = 0.15399 c.b = 0.28181 c.c = 0.32114 r( 9, 1) = 1.10235(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 4: A = 5170.80597 B = 1564.29991 C = 1201.30327 I.a = 97.73699 I.b = 323.07041 I.c = 420.69228 incr. from c.a = 0.15489 c.b = 0.28171 c.c = 0.32149 r( 9, 1) = 1.10235(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 5: A = 5140.82228 B = 1555.47595 C = 1194.48196 I.a = 98.30704 I.b = 324.90313 I.c = 423.09472 incr. from c.a = 0.15535 c.b = 0.28250 c.c = 0.32240 r( 9, 1) = 1.10235(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 6: A = 5230.72575 B = 1540.23195 C = 1190.18783 I.a = 96.61738 I.b = 328.11877 I.c = 424.62122 incr. from c.a = 0.15400 c.b = 0.28391 c.c = 0.32299 r( 9, 1) = 1.10235(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 7: A = 5145.84388 B = 1563.49879 C = 1199.48007 I.a = 98.21110 I.b = 323.23595 I.c = 421.33173 incr. from c.a = 0.15527 c.b = 0.28178 c.c = 0.32173 r( 9, 1) = 1.10235(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 8: A = 5176.48151 B = 1549.03859 C = 1192.58439 I.a = 97.62983 I.b = 326.25334 I.c = 423.76792 incr. from c.a = 0.15482 c.b = 0.28309 c.c = 0.32266 r( 9, 1) = 1.10235(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 9: A = 5106.08311 B = 1540.68580 C = 1183.88432 I.a = 98.97587 I.b = 328.02211 I.c = 426.88209 incr. from c.a = 0.15590 c.b = 0.28384 c.c = 0.32385 r( 9, 1) = 1.10235(rigid) + 0.00711(Laurie) = 1.10946 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 10: A = 5222.23052 B = 1492.76269 C = 1161.22532 I.a = 96.77455 I.b = 338.55281 I.c = 435.21184 incr. from c.a = 0.15414 c.b = 0.28838 c.c = 0.32699 r( 9, 1) = 1.10235(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 I.obs, I.obs-calc and derivatives: 96.55022 0.00110 ... 0.777 70.153 50.506 7.008 -4.428 -6.192 7.888 3.093 -0.048 1.206 0.753 0.106 1.713 -0.168 -0.015 9.818 323.07568 0.00591 ... 138.301 30.793 35.962 96.117 46.334 39.960 63.688 1.106 0.560 0.665 0.119 1.147 -0.948 1.338 0.084 17.966 419.51241 0.00815 ... 139.071 100.916 86.445 103.117 41.905 33.769 71.569 4.198 0.512 1.870 0.872 1.253 0.764 1.169 0.069 20.474 96.79662 -0.00149 ... 0.783 70.014 50.669 6.808 -4.333 -6.095 8.296 3.062 -0.052 1.200 0.755 0.103 1.710 -0.175 -0.015 9.831 326.82668 -0.00034 ... 141.189 31.744 36.215 97.291 46.729 40.072 62.973 1.119 0.558 0.682 0.115 1.160 -0.969 1.334 0.084 18.070 423.50842 -0.00178 ... 141.964 101.728 86.861 104.091 42.395 33.978 71.262 4.179 0.507 1.882 0.870 1.263 0.740 1.158 0.068 20.572 96.59706 -0.00114 ... 0.740 70.254 50.463 6.998 -4.408 -6.215 7.968 3.086 -0.054 1.208 0.752 0.106 1.710 -0.170 -0.015 9.821 323.29619 -0.00086 ... 138.060 30.960 36.072 96.373 46.440 40.015 63.553 1.107 0.561 0.667 0.119 1.150 -0.953 1.336 0.084 17.973 419.77860 -0.00198 ... 138.792 101.184 86.512 103.364 42.031 33.801 71.514 4.191 0.507 1.875 0.871 1.256 0.757 1.166 0.069 20.481 97.73722 0.00023 ... 0.894 71.466 50.893 6.937 -4.490 -5.980 7.648 3.113 -0.027 1.189 0.759 0.102 1.727 -0.163 -0.015 9.878 323.06726 -0.00315 ... 138.283 30.769 35.980 96.122 46.342 39.970 63.691 1.106 0.559 0.664 0.119 1.147 -0.948 1.337 0.084 17.966 420.69170 -0.00058 ... 139.169 102.204 86.850 103.051 41.851 33.990 71.332 4.218 0.532 1.853 0.878 1.249 0.778 1.174 0.069 20.503 98.30622 -0.00082 ... 0.674 70.819 51.634 6.917 -4.370 -5.558 8.173 3.076 -0.061 1.224 0.770 0.093 1.737 -0.172 -0.016 9.908 324.90091 -0.00222 ... 139.264 32.267 34.902 98.568 45.880 39.377 63.408 1.154 0.599 0.676 0.109 1.149 -0.943 1.353 0.085 18.016 423.09482 0.00010 ... 139.930 103.055 86.513 105.476 41.510 33.819 71.575 4.228 0.539 1.899 0.879 1.241 0.794 1.182 0.069 20.561 96.61507 -0.00231 ... 0.726 70.169 50.809 6.936 -4.401 -6.417 8.016 3.084 -0.055 1.214 0.757 0.110 1.718 -0.170 -0.015 9.822 328.11892 0.00015 ... 139.582 32.014 35.060 99.587 45.756 42.361 63.983 1.130 0.575 0.733 0.114 1.223 -0.931 1.351 0.085 18.106 424.61932 -0.00191 ... 140.301 102.152 85.846 106.514 41.354 35.944 71.992 4.213 0.520 1.947 0.872 1.333 0.787 1.181 0.070 20.599 98.20895 -0.00216 ... 0.715 71.313 51.824 7.233 -4.393 -6.556 7.995 3.081 -0.061 1.234 0.742 0.113 1.733 -0.171 -0.015 9.902 323.23620 0.00026 ... 138.448 30.432 36.546 95.788 46.273 40.002 63.940 1.096 0.549 0.656 0.122 1.143 -0.958 1.337 0.084 17.971 421.33303 0.00130 ... 139.155 101.714 88.347 103.013 41.879 33.446 71.929 4.176 0.489 1.890 0.864 1.255 0.774 1.165 0.069 20.519 97.62959 -0.00024 ... 0.926 71.796 51.043 7.548 -4.870 -6.770 7.528 3.115 -0.028 1.248 0.786 0.118 1.773 -0.163 -0.015 9.874 326.25164 -0.00170 ... 138.998 29.452 38.363 94.791 49.541 40.045 64.649 1.073 0.524 0.635 0.144 1.130 -0.976 1.336 0.084 18.054 423.76835 0.00042 ... 139.916 101.217 89.383 102.330 44.670 33.275 72.170 4.187 0.495 1.883 0.929 1.248 0.796 1.173 0.070 20.578 98.98052 0.00465 ... 0.732 69.479 51.171 6.279 -4.095 -5.790 9.316 5.956 -0.054 1.182 0.762 0.096 1.705 -0.193 -0.031 9.945 328.02669 0.00458 ... 141.932 33.091 35.408 98.032 46.617 39.598 62.121 2.345 0.524 0.718 0.102 1.173 -0.981 1.345 0.167 18.100 426.87734 -0.00475 ... 142.656 102.539 86.556 104.303 42.521 33.808 71.429 8.298 0.471 1.900 0.864 1.269 0.723 1.152 0.136 20.653 96.77662 0.00207 ... 0.847 70.609 50.089 7.411 -4.588 -6.430 8.088 3.145 -0.051 1.221 0.747 0.112 1.714 -0.175 -0.015 9.831 338.55014 -0.00268 ... 145.913 31.180 38.343 98.343 47.775 41.219 70.961 1.040 0.622 0.651 0.133 1.164 -0.989 1.467 0.082 18.391 435.21329 0.00145 ... 146.752 101.758 88.409 105.746 43.187 34.791 79.042 4.184 0.571 1.871 0.880 1.275 0.725 1.292 0.067 20.854 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 6: Chi-squared = 0.0002271066 ALAMDA = 0.10E-08 Constants (value,error,change): R( 2, 1) = 1.49167 +- 0.00293 0.000230 R( 3, 2) = 1.39080 +- 0.00447 0.000015 R( 6, 2) = 1.38939 +- 0.00533 -0.000291 R( 4, 3) = 1.39893 +- 0.00460 0.000360 R( 7, 6) = 1.39907 +- 0.00359 -0.000074 R( 5, 4) = 1.39834 +- 0.00334 -0.000175 R( 8, 1) = 1.21270 +- 0.00285 0.000009 R( 9, 1) = 1.10235 +- 0.00291 -0.000004 A( 3, 2, 1) = 119.90206 +- 0.51144 -0.036592 A( 4, 3, 2) = 118.95746 +- 0.35058 -0.030528 A( 7, 6, 2) = 119.56280 +- 0.20781 -0.000923 A( 5, 4, 3) = 120.12553 +- 0.14464 0.007743 A( 6, 2, 3) = 121.41863 +- 0.31170 0.027407 A( 8, 1, 2) = 124.31519 +- 0.34734 0.009095 A( 9, 1, 2) = 115.22648 +- 0.32876 -0.009329 c_a = c_b = c_c = 0.01568 +- 0.00030 0.000000 ------------------------------------------------------------------------------ ITERATION 7 ------------------------------------------------------------------------------ Isot.species 1: A = 5234.42351 B = 1564.30295 C = 1204.70526 I.a = 96.54913 I.b = 323.06978 I.c = 419.50428 incr. from c.a = 0.15395 c.b = 0.28171 c.c = 0.32103 r( 9, 1) = 1.10235(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 2: A = 5220.95906 B = 1546.31950 C = 1193.31008 I.a = 96.79812 I.b = 326.82703 I.c = 423.51022 incr. from c.a = 0.15415 c.b = 0.28334 c.c = 0.32256 r( 9, 1) = 1.10235(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 3: A = 5231.76376 B = 1563.20328 C = 1203.91226 I.a = 96.59821 I.b = 323.29705 I.c = 419.78060 incr. from c.a = 0.15399 c.b = 0.28181 c.c = 0.32114 r( 9, 1) = 1.10235(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 4: A = 5170.80536 B = 1564.29988 C = 1201.30322 I.a = 97.73700 I.b = 323.07041 I.c = 420.69230 incr. from c.a = 0.15489 c.b = 0.28171 c.c = 0.32149 r( 9, 1) = 1.10235(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 5: A = 5140.82170 B = 1555.47592 C = 1194.48191 I.a = 98.30705 I.b = 324.90314 I.c = 423.09474 incr. from c.a = 0.15535 c.b = 0.28250 c.c = 0.32240 r( 9, 1) = 1.10235(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 6: A = 5230.72516 B = 1540.23192 C = 1190.18778 I.a = 96.61739 I.b = 328.11877 I.c = 424.62124 incr. from c.a = 0.15400 c.b = 0.28391 c.c = 0.32299 r( 9, 1) = 1.10235(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 7: A = 5145.84328 B = 1563.49876 C = 1199.48002 I.a = 98.21112 I.b = 323.23595 I.c = 421.33175 incr. from c.a = 0.15527 c.b = 0.28178 c.c = 0.32173 r( 9, 1) = 1.10235(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 8: A = 5176.48091 B = 1549.03856 C = 1192.58434 I.a = 97.62984 I.b = 326.25334 I.c = 423.76794 incr. from c.a = 0.15482 c.b = 0.28309 c.c = 0.32266 r( 9, 1) = 1.10235(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 9: A = 5106.08254 B = 1540.68577 C = 1183.88427 I.a = 98.97588 I.b = 328.02212 I.c = 426.88210 incr. from c.a = 0.15590 c.b = 0.28384 c.c = 0.32385 r( 9, 1) = 1.10235(rigid) + 0.00711(Laurie) = 1.10946 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 10: A = 5222.22994 B = 1492.76266 C = 1161.22528 I.a = 96.77456 I.b = 338.55282 I.c = 435.21186 incr. from c.a = 0.15414 c.b = 0.28838 c.c = 0.32699 r( 9, 1) = 1.10235(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 I.obs, I.obs-calc and derivatives: 96.55022 0.00109 ... 0.777 70.153 50.506 7.008 -4.428 -6.192 7.888 3.093 -0.048 1.206 0.753 0.106 1.713 -0.168 -0.015 9.818 323.07568 0.00590 ... 138.301 30.793 35.962 96.117 46.334 39.960 63.688 1.106 0.560 0.665 0.119 1.147 -0.948 1.338 0.084 17.966 419.51241 0.00813 ... 139.071 100.916 86.445 103.117 41.905 33.769 71.569 4.198 0.512 1.870 0.872 1.253 0.764 1.169 0.069 20.474 96.79662 -0.00150 ... 0.783 70.014 50.669 6.808 -4.333 -6.095 8.296 3.062 -0.052 1.200 0.755 0.103 1.710 -0.175 -0.015 9.831 326.82668 -0.00035 ... 141.189 31.744 36.215 97.291 46.729 40.072 62.973 1.119 0.558 0.682 0.115 1.160 -0.969 1.334 0.084 18.070 423.50842 -0.00179 ... 141.964 101.727 86.861 104.091 42.395 33.978 71.262 4.179 0.507 1.882 0.870 1.263 0.740 1.158 0.068 20.572 96.59706 -0.00115 ... 0.740 70.254 50.463 6.998 -4.408 -6.215 7.968 3.086 -0.054 1.208 0.752 0.106 1.710 -0.170 -0.015 9.821 323.29619 -0.00087 ... 138.060 30.960 36.072 96.373 46.440 40.015 63.553 1.107 0.561 0.667 0.119 1.150 -0.953 1.336 0.084 17.973 419.77860 -0.00200 ... 138.792 101.183 86.512 103.364 42.031 33.801 71.514 4.191 0.507 1.875 0.871 1.256 0.757 1.166 0.069 20.481 97.73722 0.00021 ... 0.894 71.466 50.893 6.937 -4.490 -5.980 7.648 3.113 -0.027 1.189 0.759 0.102 1.727 -0.163 -0.015 9.878 323.06726 -0.00315 ... 138.283 30.769 35.980 96.122 46.342 39.970 63.691 1.106 0.559 0.664 0.119 1.147 -0.948 1.337 0.084 17.966 420.69170 -0.00059 ... 139.169 102.204 86.850 103.051 41.851 33.990 71.332 4.218 0.532 1.853 0.878 1.249 0.778 1.174 0.069 20.503 98.30622 -0.00083 ... 0.674 70.819 51.634 6.917 -4.370 -5.558 8.173 3.076 -0.061 1.224 0.770 0.093 1.737 -0.172 -0.016 9.908 324.90091 -0.00223 ... 139.264 32.267 34.902 98.568 45.880 39.377 63.408 1.154 0.599 0.676 0.109 1.149 -0.943 1.353 0.085 18.016 423.09482 0.00008 ... 139.930 103.055 86.513 105.476 41.510 33.819 71.575 4.228 0.539 1.899 0.879 1.241 0.794 1.182 0.069 20.561 96.61507 -0.00232 ... 0.726 70.169 50.809 6.936 -4.401 -6.417 8.016 3.084 -0.055 1.214 0.757 0.110 1.718 -0.170 -0.015 9.822 328.11892 0.00014 ... 139.582 32.014 35.060 99.587 45.756 42.361 63.983 1.130 0.575 0.733 0.114 1.223 -0.931 1.351 0.085 18.106 424.61932 -0.00192 ... 140.301 102.152 85.846 106.514 41.354 35.944 71.992 4.213 0.520 1.947 0.872 1.333 0.787 1.181 0.070 20.599 98.20895 -0.00217 ... 0.715 71.313 51.824 7.233 -4.393 -6.556 7.995 3.081 -0.061 1.234 0.742 0.113 1.733 -0.171 -0.015 9.902 323.23620 0.00025 ... 138.448 30.432 36.546 95.788 46.273 40.002 63.940 1.096 0.549 0.656 0.122 1.143 -0.958 1.337 0.084 17.971 421.33303 0.00129 ... 139.155 101.714 88.347 103.013 41.879 33.446 71.929 4.176 0.489 1.890 0.864 1.255 0.774 1.165 0.069 20.519 97.62959 -0.00025 ... 0.926 71.796 51.044 7.548 -4.870 -6.770 7.528 3.115 -0.028 1.248 0.786 0.118 1.773 -0.163 -0.015 9.874 326.25164 -0.00170 ... 138.998 29.452 38.363 94.791 49.541 40.045 64.649 1.073 0.524 0.635 0.144 1.130 -0.976 1.336 0.084 18.054 423.76835 0.00041 ... 139.916 101.217 89.383 102.330 44.670 33.275 72.170 4.187 0.495 1.883 0.929 1.248 0.796 1.173 0.070 20.578 98.98052 0.00464 ... 0.732 69.479 51.171 6.279 -4.095 -5.790 9.316 5.956 -0.054 1.182 0.762 0.096 1.705 -0.193 -0.031 9.945 328.02669 0.00457 ... 141.932 33.090 35.408 98.032 46.617 39.598 62.121 2.345 0.524 0.718 0.102 1.173 -0.981 1.345 0.167 18.100 426.87734 -0.00477 ... 142.656 102.539 86.556 104.303 42.521 33.808 71.429 8.298 0.471 1.900 0.864 1.269 0.723 1.152 0.136 20.653 96.77662 0.00206 ... 0.847 70.609 50.089 7.411 -4.588 -6.430 8.088 3.145 -0.051 1.221 0.747 0.112 1.714 -0.175 -0.015 9.831 338.55014 -0.00268 ... 145.913 31.180 38.343 98.343 47.775 41.219 70.961 1.040 0.622 0.651 0.133 1.164 -0.989 1.467 0.082 18.391 435.21329 0.00144 ... 146.752 101.758 88.409 105.746 43.187 34.791 79.042 4.184 0.571 1.871 0.880 1.275 0.725 1.292 0.067 20.854 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 7: Chi-squared = 0.0002271021 ALAMDA = 0.10E-09 Constants (value,error,change): R( 2, 1) = 1.49167 +- 0.00294 0.000001 R( 3, 2) = 1.39080 +- 0.00447 -0.000001 R( 6, 2) = 1.38939 +- 0.00535 0.000000 R( 4, 3) = 1.39893 +- 0.00462 0.000001 R( 7, 6) = 1.39907 +- 0.00359 0.000000 R( 5, 4) = 1.39834 +- 0.00334 0.000000 R( 8, 1) = 1.21270 +- 0.00285 0.000000 R( 9, 1) = 1.10235 +- 0.00291 0.000000 A( 3, 2, 1) = 119.90205 +- 0.51366 -0.000015 A( 4, 3, 2) = 118.95738 +- 0.35228 -0.000076 A( 7, 6, 2) = 119.56273 +- 0.20801 -0.000072 A( 5, 4, 3) = 120.12553 +- 0.14494 0.000002 A( 6, 2, 3) = 121.41877 +- 0.31324 0.000136 A( 8, 1, 2) = 124.31514 +- 0.34819 -0.000056 A( 9, 1, 2) = 115.22654 +- 0.32957 0.000057 c_a = c_b = c_c = 0.01568 +- 0.00030 0.000000 ------------------------------------------------------------------------------ ITERATION 8 ------------------------------------------------------------------------------ Isot.species 1: A = 5234.42351 B = 1564.30295 C = 1204.70526 I.a = 96.54913 I.b = 323.06978 I.c = 419.50428 incr. from c.a = 0.15395 c.b = 0.28171 c.c = 0.32103 r( 9, 1) = 1.10235(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 2: A = 5220.95906 B = 1546.31950 C = 1193.31008 I.a = 96.79812 I.b = 326.82703 I.c = 423.51022 incr. from c.a = 0.15415 c.b = 0.28334 c.c = 0.32256 r( 9, 1) = 1.10235(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 3: A = 5231.76376 B = 1563.20328 C = 1203.91226 I.a = 96.59821 I.b = 323.29705 I.c = 419.78060 incr. from c.a = 0.15399 c.b = 0.28181 c.c = 0.32114 r( 9, 1) = 1.10235(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 4: A = 5170.80536 B = 1564.29988 C = 1201.30322 I.a = 97.73700 I.b = 323.07041 I.c = 420.69230 incr. from c.a = 0.15489 c.b = 0.28171 c.c = 0.32149 r( 9, 1) = 1.10235(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 5: A = 5140.82170 B = 1555.47592 C = 1194.48191 I.a = 98.30705 I.b = 324.90314 I.c = 423.09474 incr. from c.a = 0.15535 c.b = 0.28250 c.c = 0.32240 r( 9, 1) = 1.10235(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 6: A = 5230.72516 B = 1540.23192 C = 1190.18778 I.a = 96.61739 I.b = 328.11877 I.c = 424.62124 incr. from c.a = 0.15400 c.b = 0.28391 c.c = 0.32299 r( 9, 1) = 1.10235(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 7: A = 5145.84328 B = 1563.49876 C = 1199.48002 I.a = 98.21112 I.b = 323.23595 I.c = 421.33175 incr. from c.a = 0.15527 c.b = 0.28178 c.c = 0.32173 r( 9, 1) = 1.10235(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 8: A = 5176.48091 B = 1549.03856 C = 1192.58434 I.a = 97.62984 I.b = 326.25334 I.c = 423.76794 incr. from c.a = 0.15482 c.b = 0.28309 c.c = 0.32266 r( 9, 1) = 1.10235(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 9: A = 5106.08254 B = 1540.68577 C = 1183.88427 I.a = 98.97588 I.b = 328.02212 I.c = 426.88210 incr. from c.a = 0.15590 c.b = 0.28384 c.c = 0.32385 r( 9, 1) = 1.10235(rigid) + 0.00711(Laurie) = 1.10946 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 Isot.species 10: A = 5222.22994 B = 1492.76266 C = 1161.22528 I.a = 96.77456 I.b = 338.55282 I.c = 435.21186 incr. from c.a = 0.15414 c.b = 0.28838 c.c = 0.32699 r( 9, 1) = 1.10235(rigid) + 0.01001(Laurie) = 1.11236 r(10, 3) = 1.08040(rigid) + 0.01001(Laurie) = 1.09041 r(11, 4) = 1.08080(rigid) + 0.01001(Laurie) = 1.09081 r(12, 5) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(13, 7) = 1.08060(rigid) + 0.01001(Laurie) = 1.09061 r(14, 6) = 1.08270(rigid) + 0.01001(Laurie) = 1.09271 I.obs, I.obs-calc and derivatives: 96.55022 0.00109 ... 0.777 70.153 50.506 7.008 -4.428 -6.192 7.888 3.093 -0.048 1.206 0.753 0.106 1.713 -0.168 -0.015 9.818 323.07568 0.00590 ... 138.301 30.793 35.962 96.117 46.334 39.960 63.688 1.106 0.560 0.665 0.119 1.147 -0.948 1.338 0.084 17.966 419.51241 0.00813 ... 139.071 100.916 86.445 103.117 41.905 33.769 71.569 4.198 0.512 1.870 0.872 1.253 0.764 1.169 0.069 20.474 96.79662 -0.00150 ... 0.783 70.014 50.669 6.808 -4.333 -6.095 8.296 3.062 -0.052 1.200 0.755 0.103 1.710 -0.175 -0.015 9.831 326.82668 -0.00035 ... 141.189 31.744 36.215 97.291 46.729 40.072 62.973 1.119 0.558 0.682 0.115 1.160 -0.969 1.334 0.084 18.070 423.50842 -0.00179 ... 141.964 101.727 86.861 104.091 42.395 33.978 71.262 4.179 0.507 1.882 0.870 1.263 0.740 1.158 0.068 20.572 96.59706 -0.00115 ... 0.740 70.254 50.463 6.998 -4.408 -6.215 7.968 3.086 -0.054 1.208 0.752 0.106 1.710 -0.170 -0.015 9.821 323.29619 -0.00087 ... 138.060 30.960 36.072 96.373 46.440 40.015 63.553 1.107 0.561 0.667 0.119 1.150 -0.953 1.336 0.084 17.973 419.77860 -0.00200 ... 138.792 101.183 86.512 103.364 42.031 33.801 71.514 4.191 0.507 1.875 0.871 1.256 0.757 1.166 0.069 20.481 97.73722 0.00021 ... 0.894 71.466 50.893 6.937 -4.490 -5.980 7.648 3.113 -0.027 1.189 0.759 0.102 1.727 -0.163 -0.015 9.878 323.06726 -0.00315 ... 138.283 30.769 35.980 96.122 46.342 39.970 63.691 1.106 0.559 0.664 0.119 1.147 -0.948 1.337 0.084 17.966 420.69170 -0.00059 ... 139.169 102.204 86.850 103.051 41.851 33.990 71.332 4.218 0.532 1.853 0.878 1.249 0.778 1.174 0.069 20.503 98.30622 -0.00083 ... 0.674 70.819 51.634 6.917 -4.370 -5.558 8.173 3.076 -0.061 1.224 0.770 0.093 1.737 -0.172 -0.016 9.908 324.90091 -0.00223 ... 139.264 32.267 34.902 98.568 45.880 39.377 63.408 1.154 0.599 0.676 0.109 1.149 -0.943 1.353 0.085 18.016 423.09482 0.00008 ... 139.930 103.055 86.513 105.476 41.510 33.819 71.575 4.228 0.539 1.899 0.879 1.241 0.794 1.182 0.069 20.561 96.61507 -0.00232 ... 0.726 70.169 50.809 6.936 -4.401 -6.417 8.016 3.084 -0.055 1.214 0.757 0.110 1.718 -0.170 -0.015 9.822 328.11892 0.00014 ... 139.582 32.014 35.060 99.587 45.756 42.361 63.983 1.130 0.575 0.733 0.114 1.223 -0.931 1.351 0.085 18.106 424.61932 -0.00192 ... 140.301 102.152 85.846 106.514 41.354 35.944 71.992 4.213 0.520 1.947 0.872 1.333 0.787 1.181 0.070 20.599 98.20895 -0.00217 ... 0.715 71.313 51.824 7.233 -4.393 -6.556 7.995 3.081 -0.061 1.234 0.742 0.113 1.733 -0.171 -0.015 9.902 323.23620 0.00025 ... 138.448 30.432 36.546 95.788 46.273 40.002 63.940 1.096 0.549 0.656 0.122 1.143 -0.958 1.337 0.084 17.971 421.33303 0.00129 ... 139.155 101.714 88.347 103.013 41.879 33.446 71.929 4.176 0.489 1.890 0.864 1.255 0.774 1.165 0.069 20.519 97.62959 -0.00025 ... 0.926 71.796 51.044 7.548 -4.870 -6.770 7.528 3.115 -0.028 1.248 0.786 0.118 1.773 -0.163 -0.015 9.874 326.25164 -0.00170 ... 138.998 29.452 38.363 94.791 49.541 40.045 64.649 1.073 0.524 0.635 0.144 1.130 -0.976 1.336 0.084 18.054 423.76835 0.00041 ... 139.916 101.217 89.383 102.330 44.670 33.275 72.170 4.187 0.495 1.883 0.929 1.248 0.796 1.173 0.070 20.578 98.98052 0.00464 ... 0.732 69.479 51.171 6.279 -4.095 -5.790 9.316 5.956 -0.054 1.182 0.762 0.096 1.705 -0.193 -0.031 9.945 328.02669 0.00457 ... 141.932 33.090 35.408 98.032 46.617 39.598 62.121 2.345 0.524 0.718 0.102 1.173 -0.981 1.345 0.167 18.100 426.87734 -0.00477 ... 142.656 102.539 86.556 104.303 42.521 33.808 71.429 8.298 0.471 1.900 0.864 1.269 0.723 1.152 0.136 20.653 96.77662 0.00206 ... 0.847 70.609 50.089 7.411 -4.588 -6.430 8.088 3.145 -0.051 1.221 0.747 0.112 1.714 -0.175 -0.015 9.831 338.55014 -0.00268 ... 145.913 31.180 38.343 98.343 47.775 41.219 70.961 1.040 0.622 0.651 0.133 1.164 -0.989 1.467 0.082 18.391 435.21329 0.00144 ... 146.752 101.758 88.409 105.746 43.187 34.791 79.042 4.184 0.571 1.871 0.880 1.275 0.725 1.292 0.067 20.854 ______________________________________________________________________________ after: 8 iterations, ALAMDA= 0.10E-08 FINAL RESULTS OF LEAST SQUARES FIT: R( 2, 1) = 1.491670 +- 0.002943 R( 3, 2) = 1.390797 +- 0.004476 R( 6, 2) = 1.389394 +- 0.005351 R( 4, 3) = 1.398932 +- 0.004622 R( 7, 6) = 1.399066 +- 0.003595 R( 5, 4) = 1.398345 +- 0.003344 R( 8, 1) = 1.212703 +- 0.002851 R( 9, 1) = 1.102351 +- 0.002912 A( 3, 2, 1) = 119.902048 +- 0.513933 A( 4, 3, 2) = 118.957385 +- 0.352482 A( 7, 6, 2) = 119.562727 +- 0.208041 A( 5, 4, 3) = 120.125532 +- 0.144982 A( 6, 2, 3) = 121.418766 +- 0.313395 A( 8, 1, 2) = 124.315138 +- 0.348299 A( 9, 1, 2) = 115.226539 +- 0.329680 c_a = c_b = c_c = 0.015680 +- 0.000300 d_b = [ 0.000000 ] FIXED d_c = [ 0.000000 ] FIXED Laurie d_H( 9, 1) = [ 0.010000 ] FIXED and at atom 10 11 12 13 14 Chi-squared = 0.0002271021 Deviation of fit = 0.004028 Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 96.55022 96.54913 0.00109 5234.3644 5234.4235 -0.0591 1 b 323.07568 323.06978 0.00590 1564.2744 1564.3030 -0.0286 1 c 419.51241 419.50428 0.00813 1204.6819 1204.7053 -0.0233 2 a 96.79662 96.79812 -0.00150 5221.0400 5220.9591 0.0809 2 b 326.82668 326.82703 -0.00035 1546.3211 1546.3195 0.0016 2 c 423.50842 423.51022 -0.00179 1193.3151 1193.3101 0.0051 3 a 96.59706 96.59821 -0.00115 5231.8260 5231.7638 0.0622 3 b 323.29619 323.29705 -0.00087 1563.2075 1563.2033 0.0042 3 c 419.77860 419.78060 -0.00200 1203.9180 1203.9123 0.0057 4 a 97.73722 97.73700 0.00021 5170.7940 5170.8054 -0.0114 4 b 323.06726 323.07041 -0.00315 1564.3151 1564.2999 0.0153 4 c 420.69170 420.69230 -0.00059 1201.3049 1201.3032 0.0017 5 a 98.30622 98.30705 -0.00083 5140.8650 5140.8217 0.0433 5 b 324.90091 324.90314 -0.00223 1555.4866 1555.4759 0.0107 5 c 423.09482 423.09474 0.00008 1194.4817 1194.4819 -0.0002 6 a 96.61507 96.61739 -0.00232 5230.8510 5230.7252 0.1258 6 b 328.11892 328.11877 0.00014 1540.2313 1540.2319 -0.0007 6 c 424.61932 424.62124 -0.00192 1190.1932 1190.1878 0.0054 7 a 98.20895 98.21112 -0.00217 5145.9570 5145.8433 0.1137 7 b 323.23620 323.23595 0.00025 1563.4976 1563.4988 -0.0012 7 c 421.33303 421.33175 0.00129 1199.4764 1199.4800 -0.0037 8 a 97.62959 97.62984 -0.00025 5176.4940 5176.4809 0.0131 8 b 326.25164 326.25334 -0.00170 1549.0466 1549.0386 0.0081 8 c 423.76835 423.76794 0.00041 1192.5832 1192.5843 -0.0011 9 a 98.98052 98.97588 0.00464 5105.8430 5106.0825 -0.2395 9 b 328.02669 328.02212 0.00457 1540.6643 1540.6858 -0.0215 9 c 426.87734 426.88210 -0.00477 1183.8975 1183.8843 0.0132 10 a 96.77662 96.77456 0.00206 5222.1190 5222.2299 -0.1109 10 b 338.55014 338.55282 -0.00268 1492.7745 1492.7627 0.0118 10 c 435.21329 435.21186 0.00144 1161.2215 1161.2253 -0.0038 Correlation coefficients: 1 2 3 4 5 6 7 8 1: R( 2, 1) 1.000 2: R( 3, 2) -0.258 1.000 3: R( 6, 2) -0.395 -0.727 1.000 4: R( 4, 3) 0.540 -0.070 -0.356 1.000 5: R( 7, 6) -0.006 0.094 -0.171 -0.553 1.000 6: R( 5, 4) -0.231 -0.257 0.429 -0.694 0.441 1.000 7: R( 8, 1) 0.001 -0.342 0.214 0.209 -0.008 -0.069 1.000 8: R( 9, 1) -0.104 0.546 -0.426 -0.181 0.174 -0.075 -0.845 1.000 9: A( 3, 2, 1) -0.476 -0.582 0.871 -0.666 0.238 0.631 0.298 -0.408 10: A( 4, 3, 2) -0.661 -0.214 0.632 -0.883 0.367 0.691 -0.028 -0.017 11: A( 7, 6, 2) -0.370 0.503 -0.226 0.253 -0.668 -0.440 -0.100 0.126 12: A( 5, 4, 3) 0.284 0.278 -0.397 0.587 -0.404 -0.817 0.065 0.013 13: A( 6, 2, 3) 0.912 -0.152 -0.501 0.702 0.030 -0.366 0.037 -0.032 14: A( 8, 1, 2) 0.053 0.759 -0.727 0.148 -0.038 -0.333 -0.750 0.835 15: A( 9, 1, 2) -0.119 -0.816 0.819 -0.140 -0.024 0.382 0.638 -0.783 16: c_a = c_b = c_c 0.005 -0.009 -0.005 -0.007 0.004 0.002 -0.004 0.000 9 10 11 12 13 14 15 16 9: A( 3, 2, 1) 1.000 10: A( 4, 3, 2) 0.852 1.000 11: A( 7, 6, 2) -0.357 -0.202 1.000 12: A( 5, 4, 3) -0.593 -0.752 0.350 1.000 13: A( 6, 2, 3) -0.615 -0.809 -0.350 0.420 1.000 14: A( 8, 1, 2) -0.772 -0.387 0.373 0.283 0.171 1.000 15: A( 9, 1, 2) 0.797 0.402 -0.363 -0.302 -0.187 -0.950 1.000 16: c_a = c_b = c_c 0.001 0.002 -0.010 -0.005 0.006 0.001 0.001 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 -1.942657 -0.504683 0.000000 12.0000000 2 -0.477944 -0.222380 0.000000 12.0000000 3 -0.025309 1.092701 0.000000 12.0000000 4 1.352521 1.334770 0.000000 12.0000000 5 2.253042 0.264990 0.000000 12.0000000 6 0.407472 -1.293106 0.000000 12.0000000 7 1.785175 -1.049544 0.000000 12.0000000 8 -2.803518 0.349464 0.000000 15.9949146 9 -2.215260 -1.572796 0.000000 1.0078250 10 -0.752420 1.891809 0.000000 1.0078250 11 1.723142 2.350037 0.000000 1.0078250 12 3.316708 0.457800 0.000000 1.0078250 13 2.482032 -1.875430 0.000000 1.0078250 14 0.024400 -2.305774 0.000000 1.0078250 Principal coordinates and estimated uncertainties: ATOM NO. A dA B dB C dC 1 -1.94266 0.00080 -0.50468 0.00292 0.00000 0.00000 2 -0.47794 0.00312 -0.22238 0.00520 0.00000 0.00000 3 -0.02531 0.00443 1.09270 0.00120 0.00000 0.00000 4 1.35252 0.00108 1.33477 0.00111 0.00000 0.00000 5 2.25304 0.00062 0.26499 0.00331 0.00000 0.00000 6 0.40747 0.00323 -1.29311 0.00116 0.00000 0.00000 7 1.78517 0.00083 -1.04954 0.00137 0.00000 0.00000 8 -2.80352 0.00027 0.34946 0.00172 0.00000 0.00000 9 -2.21526 0.00077 -1.57280 0.00111 0.00000 0.00000 10 -0.75242 0.00858 1.89181 0.00406 0.00000 0.00000 11 1.72314 0.00212 2.35004 0.00154 0.00000 0.00000 12 3.31671 0.00079 0.45780 0.00439 0.00000 0.00000 13 2.48203 0.00150 -1.87543 0.00216 0.00000 0.00000 14 0.02440 0.00606 -2.30577 0.00109 0.00000 0.00000 | | | NOTES: 1/ only the uncertainties for those coordinates which are completely defined by the fitted internals should be trusted 2/ the uncertainties are somewhat limited by the linear approximation coord=(d coord/d parameter)*parameter used for evaluation 3/ only the effect of the internals R, A, and D is propagated ______________________________________________________________________________ Terms in I.fitted = I.rigid + eps Ni (I_a)rig (I_b)rig (I_c)rig eps_a eps_b^** eps_c 1 96.21721 322.65671 418.87391 0.33192 0.41307 0.63036 2 96.46624 326.41192 422.87816 0.33188 0.41511 0.63206 3 96.26631 322.88380 419.15012 0.33190 0.41325 0.63048 4 97.40397 322.65735 420.06132 0.33303 0.41307 0.63097 5 97.97382 324.48917 422.46299 0.33323 0.41397 0.63175 6 96.28548 327.70371 423.98919 0.33191 0.41506 0.63205 7 97.87800 322.82295 420.70095 0.33312 0.41300 0.63080 8 97.29691 325.83945 423.13636 0.33293 0.41390 0.63158 9 98.63033 327.60116 426.23149 0.34555 0.42096 0.65062 10 96.44207 338.13266 434.57473 0.33249 0.42016 0.63713 ** 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. ______________________________________________________________________________