____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 8a.X.2016 Zbigniew KISIEL ______________________________________________________________________________ DCP: MP2/aug-cc-pVDZ alphas and CCSD(T)/aug-pVTZ hydrogens ______________________________________________________________________________ ! ! NUMBER OF ATOMS = 14 (including 3 dummy atoms) NO NA NB NC NO.NA NO.NA.NB NO.NA.NB.NC MASS 1 0 0 0 0.000000 0.000000 0.000000 0.0000000 2 1 0 0 1.000000 0.000000 0.000000 0.0000000 3 2 1 0 2.000000 90.000000 0.000000 0.0000000 4 2 1 3 1.000080 90.000000 0.000000 12.0000000 5 4 2 1 1.800000 54.000000 90.000000 34.9688527 6 4 2 1 1.800000 54.000000 -90.000000 34.9688527 7 4 3 1 1.510000 56.900000 0.000000 12.0000000 8 4 3 1 1.510000 56.900000 180.000000 12.0000000 9 7 4 8 1.089780 109.246000 59.872000 1.0078250 10 7 4 8 1.087530 110.432000 180.000000 1.0078250 11 7 4 8 1.089780 109.246000 -59.872000 1.0078250 12 8 4 7 1.089780 109.246000 59.872000 1.0078250 13 8 4 7 1.087530 110.432000 -180.000000 1.0078250 14 8 4 7 1.089780 109.246000 -59.872000 1.0078250 ! !----------------------------------------------------------------------- ! Parameters for r_0, r_m^1, or r_e^SE geometry !----------------------------------------------------------------------- ! TOTAL NUMBER OF PARAMETERS: 4 Parameters to be fitted: ------------------------ R( 5, 4) = 1.800000 , and at 1 more atom(s): 6 R( 7, 4) = 1.510000 , and at 1 more atom(s): 8 A( 5, 4, 2) = 54.000000 , and at 1 more atom(s): 6 A( 7, 4, 3) = 56.900000 , and at 1 more atom(s): 8 !atom no., parameter no. FIX-4 1 0 !atom no., parameter no. FIX-4 2 0 !atom no., parameter no. FIX-4 3 0 ! !----------------------------------------------------------------------- ! rotational constants, A-reduction !----------------------------------------------------------------------- ! ! A,B,C for the central 13C and double 13C_methyl from ! Takeo et al., JMolStruct 352/353 (1995) 267-272 have been corrected ! to current Hamiltonian using the differences for the parent: ! delta = Obs_current + obs_Takeo ! ! ++--++++++++++++++--------------++++++++++++++ ! NO OF CONSTANTS IN INPUT: 18 A exp = 3660.68880 corr = 3698.18535 (dB = 37.49655) B exp = 2457.86917 corr = 2471.84273 (dB = 13.97356) C exp = 2158.29764 corr = 2172.41060 (dB = 14.11296) Isotopic species 2: A exp = 3499.77980 corr = 3535.18412 (dB = 35.40433) B exp = 2419.79617 corr = 2433.62134 (dB = 13.82517) C exp = 2129.97164 corr = 2143.91351 (dB = 13.94187) Isotopic species 3: A exp = 3656.32180 corr = 3693.41155 (dB = 37.08975) B exp = 2458.13817 corr = 2471.84463 (dB = 13.70646) C exp = 2156.86942 corr = 2170.76315 (dB = 13.89373) Isotopic species 4: A exp = 3641.28420 corr = 3678.54400 (dB = 37.25980) B exp = 2408.88603 corr = 2422.44275 (dB = 13.55672) C exp = 2113.88650 corr = 2127.60474 (dB = 13.71824) Isotopic species 5: A exp = 3620.41765 corr = 3657.44045 (dB = 37.02280) B exp = 2361.19625 corr = 2374.33940 (dB = 13.14315) C exp = 2070.24263 corr = 2083.57456 (dB = 13.33193) Isotopic species 6: A exp = 3578.43997 corr = 3614.86088 (dB = 36.42091) B exp = 2439.91610 corr = 2453.82228 (dB = 13.90618) C exp = 2143.11135 corr = 2157.13168 (dB = 14.02033) ! ! 2x(13C_methyl) ! ISOTOPIC SPECIES 2, changes from parent species: atom no.,parameter no.,value 7 4 13.0033548 atom no.,parameter no.,value 8 4 13.0033548 ! ! 13C_central ! ISOTOPIC SPECIES 3, changes from parent species: atom no.,parameter no.,value 4 4 13.0033548 ! ! 37Cl ! ISOTOPIC SPECIES 4, changes from parent species: atom no.,parameter no.,value 5 4 36.9659026 ! ! 2x(37Cl) ! ISOTOPIC SPECIES 5, changes from parent species: atom no.,parameter no.,value 5 4 36.9659026 atom no.,parameter no.,value 6 4 36.9659026 ! ! 13C_methyl (single) ! ISOTOPIC SPECIES 6, changes from parent species: atom no.,parameter no.,value 7 4 13.0033548 ------------------------------------------------------------------------------ ITERATION 0 ------------------------------------------------------------------------------ Isot.species 1: A = 3691.61409 B = 2455.95417 C = 2158.56177 I.a = 136.89920 I.b = 205.77705 I.c = 234.12766 Isot.species 2: A = 3529.03923 B = 2418.22009 C = 2130.39333 I.a = 143.20584 I.b = 208.98801 I.c = 237.22333 Isot.species 3: A = 3686.69677 B = 2455.95417 C = 2156.87961 I.a = 137.08179 I.b = 205.77705 I.c = 234.31025 Isot.species 4: A = 3671.95907 B = 2406.76667 C = 2113.97325 I.a = 137.63198 I.b = 209.98255 I.c = 239.06594 Isot.species 5: A = 3650.85765 B = 2358.86188 C = 2070.15768 I.a = 138.42748 I.b = 214.24697 I.c = 244.12585 Isot.species 6: A = 3608.50964 B = 2438.13702 C = 2143.46452 I.a = 140.05200 I.b = 207.28081 I.c = 235.77671 I.obs, I.obs-calc and derivatives: 136.65594 -0.24325 ... 51.756 109.231 -2.238 -0.596 204.45435 -1.32270 ... 164.790 66.762 3.761 1.163 232.63512 -1.49253 ... 216.546 42.470 1.523 -1.759 142.95691 -0.24892 ... 53.570 115.458 -2.316 -0.601 207.66543 -1.32259 ... 164.790 71.014 3.761 1.236 235.72733 -1.49600 ... 218.360 44.444 1.445 -1.838 136.83257 -0.24922 ... 52.069 109.106 -2.251 -0.591 204.45420 -1.32286 ... 164.790 66.762 3.761 1.163 232.81168 -1.49858 ... 216.859 42.345 1.510 -1.754 137.38561 -0.24637 ... 52.293 109.546 -2.258 -0.609 208.62372 -1.35884 ... 169.422 66.809 3.863 1.161 237.53426 -1.53169 ... 221.714 42.832 1.605 -1.775 138.17833 -0.24915 ... 52.828 109.943 -2.284 -0.626 212.85037 -1.39660 ... 174.201 66.762 3.976 1.163 242.55384 -1.57201 ... 227.029 43.181 1.692 -1.789 139.80594 -0.24607 ... 52.671 112.335 -2.278 -0.599 205.95583 -1.32497 ... 164.900 68.620 3.757 1.190 234.28287 -1.49383 ... 217.350 43.715 1.489 -1.790 ------------------------------------------------------------------------------ ITERATION 1 ------------------------------------------------------------------------------ Isot.species 1: A = 3698.22648 B = 2471.81038 C = 2172.38488 I.a = 136.65442 I.b = 204.45703 I.c = 232.63788 Isot.species 2: A = 3535.42831 B = 2433.62117 C = 2143.96122 I.a = 142.94704 I.b = 207.66544 I.c = 235.72209 Isot.species 3: A = 3693.22426 B = 2471.81038 C = 2170.65788 I.a = 136.83951 I.b = 204.45703 I.c = 232.82297 Isot.species 4: A = 3678.54482 B = 2422.40724 C = 2127.56424 I.a = 137.38558 I.b = 208.62677 I.c = 237.53878 Isot.species 5: A = 3657.39794 B = 2374.30215 C = 2083.52109 I.a = 138.17994 I.b = 212.85371 I.c = 242.56006 Isot.species 6: A = 3615.00972 B = 2453.78004 C = 2157.14629 I.a = 139.80018 I.b = 205.95938 I.c = 234.28129 I.obs, I.obs-calc and derivatives: 136.65594 0.00152 ... 51.931 109.071 -2.226 -0.600 204.45435 -0.00268 ... 163.703 66.860 3.753 1.155 232.63512 -0.00275 ... 215.634 42.210 1.527 -1.755 142.95691 0.00987 ... 53.749 115.292 -2.304 -0.606 207.66543 -0.00001 ... 163.703 71.119 3.753 1.228 235.72733 0.00525 ... 217.452 44.173 1.449 -1.834 136.83257 -0.00694 ... 52.248 108.945 -2.240 -0.595 204.45420 -0.00283 ... 163.703 66.860 3.753 1.155 232.81168 -0.01129 ... 215.950 42.085 1.514 -1.750 137.38561 0.00003 ... 52.470 109.383 -2.246 -0.613 208.62372 -0.00306 ... 168.304 66.908 3.855 1.153 237.53426 -0.00452 ... 220.774 42.570 1.609 -1.771 138.17833 -0.00161 ... 53.006 109.778 -2.272 -0.630 212.85037 -0.00334 ... 173.052 66.860 3.968 1.155 242.55384 -0.00622 ... 226.058 42.918 1.695 -1.786 139.80594 0.00576 ... 52.848 112.171 -2.266 -0.603 205.95583 -0.00355 ... 163.815 68.720 3.748 1.182 234.28287 0.00159 ... 216.439 43.451 1.493 -1.786 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 1: Chi-squared = 0.0004562193 ALAMDA = 0.10E-03 Constants (value,error,change): R( 5, 4) = 1.79628 +- 0.00018 -0.003718 R( 7, 4) = 1.50672 +- 0.00019 -0.003276 A( 5, 4, 2) = 53.82118 +- 0.00805 -0.178819 A( 7, 4, 3) = 57.05645 +- 0.01104 0.156453 ------------------------------------------------------------------------------ ITERATION 2 ------------------------------------------------------------------------------ Isot.species 1: A = 3698.18524 B = 2471.84235 C = 2172.41292 I.a = 136.65595 I.b = 204.45439 I.c = 232.63488 Isot.species 2: A = 3535.36679 B = 2433.65105 C = 2143.98063 I.a = 142.94953 I.b = 207.66289 I.c = 235.71995 Isot.species 3: A = 3693.20362 B = 2471.84235 C = 2170.69295 I.a = 136.84028 I.b = 204.45439 I.c = 232.81921 Isot.species 4: A = 3678.50785 B = 2422.43920 C = 2127.59339 I.a = 137.38696 I.b = 208.62402 I.c = 237.53552 Isot.species 5: A = 3657.36542 B = 2374.33393 C = 2083.55118 I.a = 138.18116 I.b = 212.85086 I.c = 242.55656 Isot.species 6: A = 3614.95777 B = 2453.81131 C = 2157.16965 I.a = 139.80219 I.b = 205.95675 I.c = 234.27875 I.obs, I.obs-calc and derivatives: 136.65594 0.00000 ... 51.896 109.090 -2.226 -0.599 204.45435 -0.00003 ... 163.751 66.835 3.750 1.157 232.63512 0.00025 ... 215.648 42.255 1.524 -1.756 142.95691 0.00739 ... 53.714 115.312 -2.304 -0.604 207.66543 0.00254 ... 163.751 71.092 3.750 1.230 235.72733 0.00738 ... 217.465 44.220 1.446 -1.834 136.83257 -0.00770 ... 52.212 108.965 -2.240 -0.593 204.45420 -0.00019 ... 163.751 66.835 3.750 1.157 232.81168 -0.00753 ... 215.963 42.130 1.510 -1.750 137.38561 -0.00135 ... 52.434 109.403 -2.245 -0.612 208.62372 -0.00031 ... 168.354 66.883 3.851 1.155 237.53426 -0.00127 ... 220.788 42.616 1.606 -1.771 138.17833 -0.00283 ... 52.971 109.798 -2.272 -0.629 212.85037 -0.00049 ... 173.103 66.835 3.964 1.157 242.55384 -0.00272 ... 226.074 42.964 1.692 -1.786 139.80594 0.00375 ... 52.813 112.191 -2.265 -0.602 205.95583 -0.00092 ... 163.863 68.693 3.745 1.184 234.28287 0.00412 ... 216.452 43.497 1.489 -1.786 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 2: Chi-squared = 0.0002826679 ALAMDA = 0.10E-04 Constants (value,error,change): R( 5, 4) = 1.79571 +- 0.00044 -0.000573 R( 7, 4) = 1.50732 +- 0.00045 0.000593 A( 5, 4, 2) = 53.84523 +- 0.01912 0.024048 A( 7, 4, 3) = 57.02296 +- 0.02630 -0.033493 ------------------------------------------------------------------------------ ITERATION 3 ------------------------------------------------------------------------------ Isot.species 1: A = 3698.19099 B = 2471.86594 C = 2172.41870 I.a = 136.65574 I.b = 204.45244 I.c = 232.63426 Isot.species 2: A = 3535.26837 B = 2433.67254 C = 2143.94920 I.a = 142.95351 I.b = 207.66106 I.c = 235.72341 Isot.species 3: A = 3693.30734 B = 2471.86594 C = 2170.73258 I.a = 136.83644 I.b = 204.45244 I.c = 232.81496 Isot.species 4: A = 3678.53235 B = 2422.46274 C = 2127.60591 I.a = 137.38604 I.b = 208.62200 I.c = 237.53413 Isot.species 5: A = 3657.40983 B = 2374.35645 C = 2083.56967 I.a = 138.17949 I.b = 212.84884 I.c = 242.55441 Isot.species 6: A = 3614.90860 B = 2453.83515 C = 2157.15543 I.a = 139.80409 I.b = 205.95475 I.c = 234.28030 I.obs, I.obs-calc and derivatives: 136.65594 0.00021 ... 51.726 109.179 -2.225 -0.593 204.45435 0.00192 ... 163.996 66.708 3.734 1.164 232.63512 0.00087 ... 215.721 42.471 1.509 -1.757 142.95691 0.00341 ... 53.539 115.403 -2.303 -0.598 207.66543 0.00437 ... 163.996 70.957 3.734 1.237 235.72733 0.00392 ... 217.535 44.445 1.431 -1.835 136.83257 -0.00386 ... 52.037 109.055 -2.238 -0.587 204.45420 0.00176 ... 163.996 66.708 3.734 1.164 232.81168 -0.00328 ... 216.033 42.347 1.495 -1.752 137.38561 -0.00044 ... 52.262 109.493 -2.244 -0.606 208.62372 0.00172 ... 168.605 66.756 3.834 1.162 237.53426 0.00013 ... 220.867 42.833 1.590 -1.772 138.17833 -0.00116 ... 52.797 109.890 -2.271 -0.623 212.85037 0.00153 ... 173.362 66.708 3.947 1.164 242.55384 -0.00057 ... 226.158 43.182 1.676 -1.787 139.80594 0.00185 ... 52.640 112.281 -2.264 -0.596 205.95583 0.00108 ... 164.108 68.563 3.729 1.191 234.28287 0.00258 ... 216.524 43.717 1.474 -1.787 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 3: Chi-squared = 0.0000977248 ALAMDA = 0.10E-05 Constants (value,error,change): R( 5, 4) = 1.79302 +- 0.00059 -0.002693 R( 7, 4) = 1.51011 +- 0.00061 0.002794 A( 5, 4, 2) = 53.96286 +- 0.02588 0.117634 A( 7, 4, 3) = 56.86153 +- 0.03553 -0.161431 ------------------------------------------------------------------------------ ITERATION 4 ------------------------------------------------------------------------------ Isot.species 1: A = 3698.19379 B = 2471.85880 C = 2172.41755 I.a = 136.65563 I.b = 204.45303 I.c = 232.63438 Isot.species 2: A = 3535.18349 B = 2433.66384 C = 2143.91731 I.a = 142.95694 I.b = 207.66180 I.c = 235.72691 Isot.species 3: A = 3693.39179 B = 2471.85880 C = 2170.75964 I.a = 136.83331 I.b = 204.45303 I.c = 232.81205 Isot.species 4: A = 3678.55119 B = 2422.45619 C = 2127.61042 I.a = 137.38534 I.b = 208.62256 I.c = 237.53362 Isot.species 5: A = 3657.44575 B = 2374.34961 C = 2083.57918 I.a = 138.17813 I.b = 212.84945 I.c = 242.55330 Isot.species 6: A = 3614.86520 B = 2453.82837 C = 2157.13769 I.a = 139.80577 I.b = 205.95532 I.c = 234.28222 I.obs, I.obs-calc and derivatives: 136.65594 0.00031 ... 51.581 109.253 -2.224 -0.588 204.45435 0.00133 ... 164.203 66.602 3.720 1.170 232.63512 0.00074 ... 215.784 42.652 1.496 -1.758 142.95691 -0.00003 ... 53.391 115.479 -2.302 -0.593 207.66543 0.00363 ... 164.203 70.845 3.720 1.244 235.72733 0.00042 ... 217.594 44.634 1.418 -1.836 136.83257 -0.00073 ... 51.889 109.130 -2.237 -0.582 204.45420 0.00117 ... 164.203 66.602 3.720 1.170 232.81168 -0.00038 ... 216.092 42.528 1.483 -1.753 137.38561 0.00027 ... 52.116 109.568 -2.243 -0.601 208.62372 0.00116 ... 168.817 66.650 3.820 1.168 237.53426 0.00063 ... 220.934 43.015 1.577 -1.773 138.17833 0.00020 ... 52.649 109.967 -2.270 -0.618 212.85037 0.00092 ... 173.580 66.602 3.933 1.170 242.55384 0.00054 ... 226.229 43.365 1.663 -1.788 139.80594 0.00017 ... 52.494 112.356 -2.263 -0.591 205.95583 0.00051 ... 164.314 68.455 3.715 1.197 234.28287 0.00065 ... 216.585 43.901 1.462 -1.788 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 4: Chi-squared = 0.0000214920 ALAMDA = 0.10E-06 Constants (value,error,change): R( 5, 4) = 1.79076 +- 0.00037 -0.002256 R( 7, 4) = 1.51247 +- 0.00038 0.002363 A( 5, 4, 2) = 54.06229 +- 0.01620 0.099431 A( 7, 4, 3) = 56.72675 +- 0.02206 -0.134780 ------------------------------------------------------------------------------ ITERATION 5 ------------------------------------------------------------------------------ Isot.species 1: A = 3698.19296 B = 2471.84158 C = 2172.41372 I.a = 136.65566 I.b = 204.45445 I.c = 232.63479 Isot.species 2: A = 3535.17428 B = 2433.64661 C = 2143.91089 I.a = 142.95731 I.b = 207.66327 I.c = 235.72762 Isot.species 3: A = 3693.39853 B = 2471.84158 C = 2170.75842 I.a = 136.83306 I.b = 204.45445 I.c = 232.81218 Isot.species 4: A = 3678.55196 B = 2422.43941 C = 2127.60708 I.a = 137.38531 I.b = 208.62400 I.c = 237.53399 Isot.species 5: A = 3657.44826 B = 2374.33314 C = 2083.57629 I.a = 138.17803 I.b = 212.85093 I.c = 242.55364 Isot.species 6: A = 3614.85995 B = 2453.81127 C = 2157.13243 I.a = 139.80597 I.b = 205.95676 I.c = 234.28279 I.obs, I.obs-calc and derivatives: 136.65594 0.00028 ... 51.567 109.260 -2.224 -0.587 204.45435 -0.00010 ... 164.223 66.592 3.719 1.171 232.63512 0.00033 ... 215.790 42.668 1.495 -1.758 142.95691 -0.00040 ... 53.377 115.486 -2.302 -0.592 207.66543 0.00216 ... 164.223 70.835 3.719 1.244 235.72733 -0.00029 ... 217.600 44.651 1.417 -1.836 136.83257 -0.00048 ... 51.875 109.137 -2.237 -0.582 204.45420 -0.00025 ... 164.223 66.592 3.719 1.171 232.81168 -0.00051 ... 216.098 42.544 1.482 -1.753 137.38561 0.00030 ... 52.102 109.575 -2.243 -0.601 208.62372 -0.00029 ... 168.838 66.641 3.819 1.169 237.53426 0.00026 ... 220.940 43.031 1.576 -1.773 138.17833 0.00030 ... 52.635 109.974 -2.270 -0.617 212.85037 -0.00056 ... 173.602 66.592 3.931 1.171 242.55384 0.00020 ... 226.236 43.382 1.661 -1.788 139.80594 -0.00004 ... 52.480 112.363 -2.263 -0.590 205.95583 -0.00092 ... 164.334 68.445 3.714 1.198 234.28287 0.00008 ... 216.591 43.918 1.460 -1.788 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 5: Chi-squared = 0.0000071859 ALAMDA = 0.10E-07 Constants (value,error,change): R( 5, 4) = 1.79055 +- 0.00022 -0.000208 R( 7, 4) = 1.51270 +- 0.00023 0.000224 A( 5, 4, 2) = 54.07170 +- 0.00981 0.009407 A( 7, 4, 3) = 56.71447 +- 0.01327 -0.012284 ------------------------------------------------------------------------------ ITERATION 6 ------------------------------------------------------------------------------ Isot.species 1: A = 3698.19295 B = 2471.84143 C = 2172.41369 I.a = 136.65566 I.b = 204.45446 I.c = 232.63479 Isot.species 2: A = 3535.17419 B = 2433.64646 C = 2143.91083 I.a = 142.95731 I.b = 207.66328 I.c = 235.72763 Isot.species 3: A = 3693.39859 B = 2471.84143 C = 2170.75842 I.a = 136.83305 I.b = 204.45446 I.c = 232.81219 Isot.species 4: A = 3678.55197 B = 2422.43926 C = 2127.60706 I.a = 137.38531 I.b = 208.62402 I.c = 237.53400 Isot.species 5: A = 3657.44828 B = 2374.33300 C = 2083.57626 I.a = 138.17803 I.b = 212.85094 I.c = 242.55364 Isot.species 6: A = 3614.85991 B = 2453.81113 C = 2157.13238 I.a = 139.80597 I.b = 205.95677 I.c = 234.28280 I.obs, I.obs-calc and derivatives: 136.65594 0.00028 ... 51.567 109.260 -2.224 -0.587 204.45435 -0.00011 ... 164.223 66.592 3.719 1.171 232.63512 0.00033 ... 215.790 42.668 1.495 -1.758 142.95691 -0.00040 ... 53.377 115.486 -2.302 -0.592 207.66543 0.00214 ... 164.223 70.835 3.719 1.244 235.72733 -0.00029 ... 217.600 44.651 1.417 -1.836 136.83257 -0.00048 ... 51.875 109.137 -2.237 -0.582 204.45420 -0.00026 ... 164.223 66.592 3.719 1.171 232.81168 -0.00051 ... 216.098 42.544 1.482 -1.753 137.38561 0.00030 ... 52.102 109.575 -2.243 -0.601 208.62372 -0.00030 ... 168.838 66.640 3.819 1.169 237.53426 0.00026 ... 220.940 43.031 1.576 -1.773 138.17833 0.00030 ... 52.635 109.974 -2.270 -0.617 212.85037 -0.00057 ... 173.602 66.592 3.931 1.171 242.55384 0.00020 ... 226.236 43.382 1.661 -1.788 139.80594 -0.00004 ... 52.480 112.363 -2.263 -0.590 205.95583 -0.00094 ... 164.335 68.445 3.714 1.198 234.28287 0.00008 ... 216.591 43.918 1.460 -1.788 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 6: Chi-squared = 0.0000071848 ALAMDA = 0.10E-08 Constants (value,error,change): R( 5, 4) = 1.79055 +- 0.00022 -0.000002 R( 7, 4) = 1.51270 +- 0.00023 0.000002 A( 5, 4, 2) = 54.07179 +- 0.00986 0.000085 A( 7, 4, 3) = 56.71436 +- 0.01333 -0.000111 ------------------------------------------------------------------------------ ITERATION 7 ------------------------------------------------------------------------------ Isot.species 1: A = 3698.19295 B = 2471.84143 C = 2172.41369 I.a = 136.65566 I.b = 204.45446 I.c = 232.63479 Isot.species 2: A = 3535.17419 B = 2433.64646 C = 2143.91083 I.a = 142.95731 I.b = 207.66328 I.c = 235.72763 Isot.species 3: A = 3693.39859 B = 2471.84143 C = 2170.75842 I.a = 136.83305 I.b = 204.45446 I.c = 232.81219 Isot.species 4: A = 3678.55197 B = 2422.43926 C = 2127.60706 I.a = 137.38531 I.b = 208.62402 I.c = 237.53400 Isot.species 5: A = 3657.44828 B = 2374.33300 C = 2083.57626 I.a = 138.17803 I.b = 212.85094 I.c = 242.55364 Isot.species 6: A = 3614.85991 B = 2453.81113 C = 2157.13238 I.a = 139.80597 I.b = 205.95677 I.c = 234.28280 I.obs, I.obs-calc and derivatives: 136.65594 0.00028 ... 51.567 109.260 -2.224 -0.587 204.45435 -0.00011 ... 164.223 66.592 3.719 1.171 232.63512 0.00033 ... 215.790 42.668 1.495 -1.758 142.95691 -0.00040 ... 53.377 115.486 -2.302 -0.592 207.66543 0.00214 ... 164.223 70.835 3.719 1.244 235.72733 -0.00029 ... 217.600 44.651 1.417 -1.836 136.83257 -0.00048 ... 51.875 109.137 -2.237 -0.582 204.45420 -0.00026 ... 164.223 66.592 3.719 1.171 232.81168 -0.00051 ... 216.098 42.544 1.482 -1.753 137.38561 0.00030 ... 52.102 109.575 -2.243 -0.601 208.62372 -0.00030 ... 168.838 66.640 3.819 1.169 237.53426 0.00026 ... 220.940 43.031 1.576 -1.773 138.17833 0.00030 ... 52.635 109.974 -2.270 -0.617 212.85037 -0.00057 ... 173.602 66.592 3.931 1.171 242.55384 0.00020 ... 226.236 43.382 1.661 -1.788 139.80594 -0.00004 ... 52.480 112.363 -2.263 -0.590 205.95583 -0.00094 ... 164.335 68.445 3.714 1.198 234.28287 0.00008 ... 216.591 43.918 1.460 -1.788 ______________________________________________________________________________ after: 7 iterations, ALAMDA= 0.10E-07 FINAL RESULTS OF LEAST SQUARES FIT: R( 5, 4) = 1.790551 +- 0.000223 R(C4-Cl5) and at atom 6 R( 7, 4) = 1.512700 +- 0.000234 R(C4-C7) and at atom 8 A( 5, 4, 2) = 54.071786 +- 0.009861 A(Cl5-C3-2) and at atom 6 A( 7, 4, 3) = 56.714355 +- 0.013333 A(C7-C4-3) and at atom 8 Chi-squared = 0.0000071848 Deviation of fit = 0.000716 Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 136.65594 136.65566 0.00028 3698.1853 3698.1929 -0.0076 1 b 204.45435 204.45446 -0.00011 2471.8427 2471.8414 0.0013 1 c 232.63512 232.63479 0.00033 2172.4106 2172.4137 -0.0031 2 a 142.95691 142.95731 -0.00040 3535.1841 3535.1742 0.0099 2 b 207.66543 207.66328 0.00214 2433.6213 2433.6465 -0.0251 2 c 235.72733 235.72763 -0.00029 2143.9135 2143.9108 0.0027 3 a 136.83257 136.83305 -0.00048 3693.4115 3693.3986 0.0130 3 b 204.45420 204.45446 -0.00026 2471.8446 2471.8414 0.0032 3 c 232.81168 232.81219 -0.00051 2170.7631 2170.7584 0.0047 4 a 137.38561 137.38531 0.00030 3678.5440 3678.5520 -0.0080 4 b 208.62372 208.62402 -0.00030 2422.4428 2422.4393 0.0035 4 c 237.53426 237.53400 0.00026 2127.6047 2127.6071 -0.0023 5 a 138.17833 138.17803 0.00030 3657.4404 3657.4483 -0.0078 5 b 212.85037 212.85094 -0.00057 2374.3394 2374.3330 0.0064 5 c 242.55384 242.55364 0.00020 2083.5746 2083.5763 -0.0017 6 a 139.80594 139.80597 -0.00004 3614.8609 3614.8599 0.0010 6 b 205.95583 205.95677 -0.00094 2453.8223 2453.8111 0.0112 6 c 234.28287 234.28280 0.00008 2157.1317 2157.1324 -0.0007 Correlation coefficients: 1 2 3 4 1: R( 5, 4) 1.000 2: R( 7, 4) -1.000 1.000 3: A( 5, 4, 2) -1.000 1.000 1.000 4: A( 7, 4, 3) 1.000 -1.000 -1.000 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 0.000000 -0.577727 -1.000000 0.0000000 2 0.000000 -0.577727 0.000000 0.0000000 3 0.000000 1.422273 0.000000 0.0000000 4 0.000000 0.422353 0.000000 12.0000000 5 -1.449904 -0.628291 0.000000 34.9688527 6 1.449904 -0.628291 0.000000 34.9688527 7 0.000000 1.252543 -1.264534 12.0000000 8 0.000000 1.252543 1.264534 12.0000000 9 0.889880 1.881391 -1.281399 1.0078250 10 0.000000 0.608981 -2.141203 1.0078250 11 -0.889880 1.881391 -1.281399 1.0078250 12 -0.889880 1.881391 1.281399 1.0078250 13 0.000000 0.608981 2.141203 1.0078250 14 0.889880 1.881391 1.281399 1.0078250 Principal coordinates and estimated uncertainties: ATOM NO. A dA B dB C dC 1 0.00000 0.00000 -0.57773 0.00035 -1.00000 0.00000 2 0.00000 0.00000 -0.57773 0.00035 0.00000 0.00000 3 0.00000 0.00000 1.42227 0.00035 0.00000 0.00000 4 0.00000 0.00000 0.42235 0.00035 0.00000 0.00000 5 -1.44990 0.00000 -0.62829 0.00003 0.00000 0.00000 6 1.44990 0.00000 -0.62829 0.00003 0.00000 0.00000 7 0.00000 0.00000 1.25254 0.00007 -1.26453 0.00000 8 0.00000 0.00000 1.25254 0.00007 1.26453 0.00000 9 0.88988 0.00000 1.88139 0.00007 -1.28140 0.00014 10 0.00000 0.00000 0.60898 0.00027 -2.14120 0.00015 11 -0.88988 0.00000 1.88139 0.00007 -1.28140 0.00014 12 -0.88988 0.00000 1.88139 0.00007 1.28140 0.00014 13 0.00000 0.00000 0.60898 0.00027 2.14120 0.00015 14 0.88988 0.00000 1.88139 0.00007 1.28140 0.00014 | | | 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 ______________________________________________________________________________