____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 8a.X.2016 Zbigniew KISIEL ______________________________________________________________________________ CF3CCl3 = HCFC113a, r_0 fit ______________________________________________________________________________ ! ! Starting values from MP2/aug-cc-pVTZ calculation ! Value of the fixed r(CC) bond length estimated as 1.5601 ! NUMBER OF ATOMS = 9 (including 1 dummy atom) NO NA NB NC NO.NA NO.NA.NB NO.NA.NB.NC MASS 1 0 0 0 0.000000 0.000000 0.000000 0.0000010 2 1 0 0 1.000000 0.000000 0.000000 12.0000000 3 2 1 0 1.560100 90.000000 0.000000 12.0000000 4 3 2 1 1.761300 108.443000 0.000000 34.9688510 5 3 2 1 1.761300 108.443000 120.000000 34.9688510 6 3 2 1 1.761300 108.443000 -120.000000 34.9688510 7 2 3 4 1.330650 110.347000 180.000000 18.9984030 8 2 3 4 1.330650 110.347000 60.000000 18.9984030 9 2 3 4 1.330650 110.347000 -60.000000 18.9984030 ! !----------------------------------------------------------------------- ! Parameters for r_0 geometry !----------------------------------------------------------------------- TOTAL NUMBER OF PARAMETERS: 4 Parameters to be fitted: ------------------------ R( 4, 3) = 1.761300 , and at 2 more atom(s): 5 6 A( 4, 3, 2) = 108.443000 , and at 2 more atom(s): 5 6 R( 7, 2) = 1.330650 , and at 2 more atom(s): 8 9 A( 7, 2, 3) = 110.347000 , and at 2 more atom(s): 8 9 ! !----------------------------------------------------------------------- ! constants !----------------------------------------------------------------------- ! ! ++--++++++++++++++--------------++++++++++++++ ! NO OF CONSTANTS IN INPUT: 9 A = 1326.23000 B = 1111.46771 Isotopic species 2: A = 1307.88550 B = 1106.66237 C = 1093.81167 Isotopic species 3: A = 1289.25300 B = 1096.16430 C = 1082.64059 Isotopic species 4: B = 1078.89101 ! ! 37Cl ! ISOTOPIC SPECIES 2, changes from parent species: atom no.,parameter no.,value 4 4 36.9658990 ! ! 2(37Cl) ! ISOTOPIC SPECIES 3, changes from parent species: atom no.,parameter no.,value 5 4 36.9658990 atom no.,parameter no.,value 6 4 36.9658990 ! ! 3(37Cl) ! ISOTOPIC SPECIES 4, changes from parent species: atom no.,parameter no.,value 4 4 36.9658990 atom no.,parameter no.,value 5 4 36.9658990 atom no.,parameter no.,value 6 4 36.9658990 ------------------------------------------------------------------------------ ITERATION 0 ------------------------------------------------------------------------------ Isot.species 1: A = 1324.42379 B = 1110.56382 C = 1110.56381 I.a = 381.58406 I.b = 455.06526 I.c = 455.06526 Isot.species 2: A = 1306.03985 B = 1105.75410 C = 1092.91015 I.a = 386.95528 I.b = 457.04466 I.c = 462.41588 Isot.species 3: A = 1287.44954 B = 1095.25698 C = 1081.73774 I.a = 392.54277 I.b = 461.42505 I.c = 467.19181 Isot.species 4: A = 1268.80974 B = 1077.98647 C = 1077.98647 I.a = 398.30953 I.b = 468.81758 I.c = 468.81758 I.obs, I.obs-calc and derivatives: 381.06438 -0.51968 ... 332.559 -3.409 133.344 -1.148 454.69518 -0.37008 ... 230.242 4.191 130.736 3.438 386.40922 -0.54606 ... 338.394 -3.460 133.307 -1.141 456.66955 -0.37511 ... 231.195 4.226 131.178 3.456 462.03476 -0.38112 ... 237.031 4.175 131.142 3.463 391.99367 -0.54911 ... 344.780 -3.527 133.311 -1.142 461.04312 -0.38193 ... 234.380 4.255 131.539 3.488 466.80220 -0.38961 ... 241.152 4.178 131.572 3.482 468.42452 -0.39306 ... 241.280 4.236 131.928 3.512 ------------------------------------------------------------------------------ ITERATION 1 ------------------------------------------------------------------------------ Isot.species 1: A = 1326.26998 B = 1111.48047 C = 1111.48047 I.a = 381.05289 I.b = 454.68996 I.c = 454.68996 Isot.species 2: A = 1307.85657 B = 1106.66574 C = 1093.81574 I.a = 386.41776 I.b = 456.66816 I.c = 462.03304 Isot.species 3: A = 1289.23806 B = 1096.15965 C = 1082.63575 I.a = 391.99821 I.b = 461.04508 I.c = 466.80429 Isot.species 4: A = 1270.57092 B = 1078.87853 C = 1078.87853 I.a = 397.75742 I.b = 468.42994 I.c = 468.42994 I.obs, I.obs-calc and derivatives: 381.06438 0.01149 ... 332.321 -3.408 133.232 -1.145 454.69518 0.00522 ... 230.164 4.187 130.621 3.434 386.40922 -0.00855 ... 338.154 -3.459 133.195 -1.138 456.66955 0.00139 ... 231.115 4.222 131.063 3.452 462.03476 0.00172 ... 236.948 4.171 131.027 3.460 391.99367 -0.00454 ... 344.534 -3.526 133.199 -1.139 461.04312 -0.00196 ... 234.300 4.251 131.424 3.485 466.80220 -0.00209 ... 241.065 4.174 131.457 3.478 468.42452 -0.00542 ... 241.196 4.232 131.813 3.509 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 1: Chi-squared = 0.0002953637 ALAMDA = 0.10E-03 Constants (value,error,change): R( 4, 3) = 1.76036 +- 0.00019 -0.000943 A( 4, 3, 2) = 108.45855 +- 0.01307 0.015554 R( 7, 2) = 1.32930 +- 0.00043 -0.001352 A( 7, 2, 3) = 110.33341 +- 0.02066 -0.013588 ------------------------------------------------------------------------------ ITERATION 2 ------------------------------------------------------------------------------ Isot.species 1: A = 1326.26047 B = 1111.47525 C = 1111.47524 I.a = 381.05562 I.b = 454.69210 I.c = 454.69210 Isot.species 2: A = 1307.85793 B = 1106.66064 C = 1093.81818 I.a = 386.41736 I.b = 456.67027 I.c = 462.03201 Isot.species 3: A = 1289.25012 B = 1096.15811 C = 1082.64205 I.a = 391.99454 I.b = 461.04572 I.c = 466.80157 Isot.species 4: A = 1270.59338 B = 1078.88450 C = 1078.88450 I.a = 397.75039 I.b = 468.42735 I.c = 468.42735 I.obs, I.obs-calc and derivatives: 381.06438 0.00875 ... 332.206 -3.408 133.383 -1.146 454.69518 0.00308 ... 230.138 4.186 130.625 3.438 386.40922 -0.00815 ... 338.038 -3.458 133.346 -1.139 456.66955 -0.00072 ... 231.089 4.220 131.066 3.456 462.03476 0.00275 ... 236.920 4.170 131.030 3.463 391.99367 -0.00087 ... 344.416 -3.525 133.350 -1.140 461.04312 -0.00260 ... 234.273 4.250 131.427 3.488 466.80220 0.00063 ... 241.036 4.172 131.459 3.482 468.42452 -0.00283 ... 241.167 4.230 131.815 3.513 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 2: Chi-squared = 0.0001765109 ALAMDA = 0.10E-04 Constants (value,error,change): R( 4, 3) = 1.75993 +- 0.00039 -0.000423 A( 4, 3, 2) = 108.46746 +- 0.03109 0.008907 R( 7, 2) = 1.33040 +- 0.00078 0.001100 A( 7, 2, 3) = 110.30973 +- 0.04753 -0.023683 ------------------------------------------------------------------------------ ITERATION 3 ------------------------------------------------------------------------------ Isot.species 1: A = 1326.25241 B = 1111.47044 C = 1111.47044 I.a = 381.05794 I.b = 454.69406 I.c = 454.69406 Isot.species 2: A = 1307.85789 B = 1106.65619 C = 1093.81929 I.a = 386.41737 I.b = 456.67210 I.c = 462.03154 Isot.species 3: A = 1289.25800 B = 1096.15651 C = 1082.64626 I.a = 391.99215 I.b = 461.04640 I.c = 466.79976 Isot.species 4: A = 1270.60897 B = 1078.88866 C = 1078.88866 I.a = 397.74551 I.b = 468.42555 I.c = 468.42555 I.obs, I.obs-calc and derivatives: 381.06438 0.00644 ... 332.138 -3.406 133.484 -1.148 454.69518 0.00112 ... 230.097 4.185 130.659 3.440 386.40922 -0.00816 ... 337.968 -3.457 133.448 -1.140 456.66955 -0.00255 ... 231.048 4.220 131.101 3.458 462.03476 0.00322 ... 236.878 4.169 131.064 3.466 391.99367 0.00152 ... 344.345 -3.523 133.451 -1.141 461.04312 -0.00328 ... 234.232 4.249 131.461 3.491 466.80220 0.00244 ... 240.993 4.172 131.494 3.484 468.42452 -0.00102 ... 241.125 4.230 131.849 3.515 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 3: Chi-squared = 0.0001462036 ALAMDA = 0.10E-05 Constants (value,error,change): R( 4, 3) = 1.75954 +- 0.00082 -0.000395 A( 4, 3, 2) = 108.46593 +- 0.08284 -0.001528 R( 7, 2) = 1.33131 +- 0.00117 0.000912 A( 7, 2, 3) = 110.30395 +- 0.12228 -0.005780 ------------------------------------------------------------------------------ ITERATION 4 ------------------------------------------------------------------------------ Isot.species 1: A = 1326.25378 B = 1111.46905 C = 1111.46904 I.a = 381.05754 I.b = 454.69463 I.c = 454.69463 Isot.species 2: A = 1307.85889 B = 1106.65597 C = 1093.81884 I.a = 386.41708 I.b = 456.67219 I.c = 462.03173 Isot.species 3: A = 1289.25878 B = 1096.15717 C = 1082.64683 I.a = 391.99191 I.b = 461.04612 I.c = 466.79951 Isot.species 4: A = 1270.60962 B = 1078.89014 C = 1078.89014 I.a = 397.74530 I.b = 468.42490 I.c = 468.42490 I.obs, I.obs-calc and derivatives: 381.06438 0.00683 ... 332.211 -3.399 133.435 -1.151 454.69518 0.00055 ... 230.002 4.188 130.805 3.439 386.40922 -0.00786 ... 338.043 -3.449 133.399 -1.143 456.66955 -0.00264 ... 230.952 4.223 131.248 3.457 462.03476 0.00303 ... 236.784 4.172 131.211 3.465 391.99367 0.00176 ... 344.421 -3.516 133.403 -1.144 461.04312 -0.00300 ... 234.136 4.252 131.609 3.490 466.80220 0.00269 ... 240.899 4.175 131.641 3.483 468.42452 -0.00038 ... 241.029 4.233 131.998 3.514 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 4: Chi-squared = 0.0001444055 ALAMDA = 0.10E-06 Constants (value,error,change): R( 4, 3) = 1.75917 +- 0.00166 -0.000368 A( 4, 3, 2) = 108.42900 +- 0.17864 -0.036928 R( 7, 2) = 1.33174 +- 0.00194 0.000431 A( 7, 2, 3) = 110.35729 +- 0.26168 0.053344 ------------------------------------------------------------------------------ ITERATION 5 ------------------------------------------------------------------------------ Isot.species 1: A = 1326.25396 B = 1111.46823 C = 1111.46823 I.a = 381.05749 I.b = 454.69497 I.c = 454.69497 Isot.species 2: A = 1307.85841 B = 1106.65593 C = 1093.81835 I.a = 386.41722 I.b = 456.67221 I.c = 462.03194 Isot.species 3: A = 1289.25773 B = 1096.15758 C = 1082.64685 I.a = 391.99223 I.b = 461.04595 I.c = 466.79950 Isot.species 4: A = 1270.60809 B = 1078.89079 C = 1078.89079 I.a = 397.74578 I.b = 468.42462 I.c = 468.42462 I.obs, I.obs-calc and derivatives: 381.06438 0.00688 ... 332.264 -3.394 133.397 -1.153 454.69518 0.00021 ... 229.941 4.190 130.902 3.438 386.40922 -0.00800 ... 338.097 -3.444 133.361 -1.145 456.66955 -0.00266 ... 230.890 4.225 131.344 3.456 462.03476 0.00282 ... 236.722 4.175 131.308 3.464 391.99367 0.00144 ... 344.476 -3.511 133.365 -1.147 461.04312 -0.00283 ... 234.073 4.254 131.706 3.489 466.80220 0.00270 ... 240.837 4.177 131.739 3.482 468.42452 -0.00010 ... 240.966 4.235 132.096 3.513 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 5: Chi-squared = 0.0001438772 ALAMDA = 0.10E-07 Constants (value,error,change): R( 4, 3) = 1.75894 +- 0.00208 -0.000226 A( 4, 3, 2) = 108.40413 +- 0.22518 -0.024878 R( 7, 2) = 1.33198 +- 0.00236 0.000243 A( 7, 2, 3) = 110.39358 +- 0.32921 0.036284 ------------------------------------------------------------------------------ ITERATION 6 ------------------------------------------------------------------------------ Isot.species 1: A = 1326.25362 B = 1111.46812 C = 1111.46812 I.a = 381.05759 I.b = 454.69501 I.c = 454.69501 Isot.species 2: A = 1307.85803 B = 1106.65588 C = 1093.81826 I.a = 386.41733 I.b = 456.67223 I.c = 462.03197 Isot.species 3: A = 1289.25733 B = 1096.15756 C = 1082.64680 I.a = 391.99235 I.b = 461.04596 I.c = 466.79952 Isot.species 4: A = 1270.60766 B = 1078.89078 C = 1078.89078 I.a = 397.74592 I.b = 468.42463 I.c = 468.42463 I.obs, I.obs-calc and derivatives: 381.06438 0.00679 ... 332.268 -3.394 133.394 -1.153 454.69518 0.00017 ... 229.936 4.190 130.908 3.438 386.40922 -0.00811 ... 338.101 -3.444 133.358 -1.146 456.66955 -0.00268 ... 230.886 4.225 131.351 3.456 462.03476 0.00278 ... 236.718 4.175 131.315 3.464 391.99367 0.00132 ... 344.480 -3.511 133.362 -1.147 461.04312 -0.00283 ... 234.068 4.254 131.713 3.489 466.80220 0.00268 ... 240.833 4.177 131.746 3.482 468.42452 -0.00010 ... 240.962 4.235 132.103 3.513 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 6: Chi-squared = 0.0001438353 ALAMDA = 0.10E-08 Constants (value,error,change): R( 4, 3) = 1.75893 +- 0.00214 -0.000016 A( 4, 3, 2) = 108.40238 +- 0.23210 -0.001745 R( 7, 2) = 1.33200 +- 0.00243 0.000017 A( 7, 2, 3) = 110.39611 +- 0.33903 0.002532 ------------------------------------------------------------------------------ ITERATION 7 ------------------------------------------------------------------------------ Isot.species 1: A = 1326.25362 B = 1111.46812 C = 1111.46812 I.a = 381.05759 I.b = 454.69501 I.c = 454.69501 Isot.species 2: A = 1307.85803 B = 1106.65588 C = 1093.81826 I.a = 386.41733 I.b = 456.67223 I.c = 462.03197 Isot.species 3: A = 1289.25732 B = 1096.15756 C = 1082.64680 I.a = 391.99235 I.b = 461.04596 I.c = 466.79952 Isot.species 4: A = 1270.60765 B = 1078.89078 C = 1078.89078 I.a = 397.74592 I.b = 468.42463 I.c = 468.42463 I.obs, I.obs-calc and derivatives: 381.06438 0.00679 ... 332.268 -3.394 133.394 -1.153 454.69518 0.00017 ... 229.936 4.190 130.908 3.438 386.40922 -0.00812 ... 338.101 -3.444 133.358 -1.146 456.66955 -0.00268 ... 230.886 4.225 131.351 3.456 462.03476 0.00278 ... 236.718 4.175 131.315 3.464 391.99367 0.00131 ... 344.480 -3.511 133.362 -1.147 461.04312 -0.00283 ... 234.068 4.254 131.713 3.489 466.80220 0.00268 ... 240.833 4.177 131.746 3.482 468.42452 -0.00010 ... 240.962 4.235 132.103 3.513 ______________________________________________________________________________ after: 7 iterations, ALAMDA= 0.10E-09 FINAL RESULTS OF LEAST SQUARES FIT: R( 4, 3) = 1.758928 +- 0.002142 and at atom 5 6 A( 4, 3, 2) = 108.402369 +- 0.232911 and at atom 5 6 R( 7, 2) = 1.332002 +- 0.002434 and at atom 8 9 A( 7, 2, 3) = 110.396127 +- 0.340197 and at atom 8 9 Chi-squared = 0.0001438353 Deviation of fit = 0.005363 Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 381.06438 381.05759 0.00679 1326.2300 1326.2536 -0.0236 1 b 454.69518 454.69501 0.00017 1111.4677 1111.4681 -0.0004 2 a 386.40922 386.41733 -0.00812 1307.8855 1307.8580 0.0275 2 b 456.66955 456.67223 -0.00268 1106.6624 1106.6559 0.0065 2 c 462.03476 462.03197 0.00278 1093.8117 1093.8183 -0.0066 3 a 391.99367 391.99235 0.00131 1289.2530 1289.2573 -0.0043 3 b 461.04312 461.04596 -0.00283 1096.1643 1096.1576 0.0067 3 c 466.80220 466.79952 0.00268 1082.6406 1082.6468 -0.0062 4 b 468.42452 468.42463 -0.00010 1078.8910 1078.8908 0.0002 Correlation coefficients: 1 2 3 4 1: R( 4, 3) 1.000 2: A( 4, 3, 2) 0.982 1.000 3: R( 7, 2) -0.978 -0.920 1.000 4: A( 7, 2, 3) -0.977 -1.000 0.910 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 -1.152112 -1.000000 0.000231 0.0000010 2 -1.152112 0.000000 0.000000 12.0000000 3 0.407988 0.000000 0.000000 12.0000000 4 0.963261 -1.668982 0.000386 34.9688510 5 0.963261 0.834157 -1.445573 34.9688510 6 0.963261 0.834825 1.445188 34.9688510 7 -1.616327 1.248493 -0.000289 18.9984030 8 -1.616327 -0.623997 1.081371 18.9984030 9 -1.616327 -0.624496 -1.081082 18.9984030 Principal coordinates and estimated uncertainties: ATOM NO. A dA B dB C dC 1 -1.15211 0.00672 -1.00000 0.00000 0.00023 0.00000 2 -1.15211 0.00672 0.00000 0.00000 0.00000 0.00000 3 0.40799 0.00672 0.00000 0.00000 0.00000 0.00000 4 0.96326 0.00073 -1.66898 0.00046 0.00039 0.00000 5 0.96326 0.00073 0.83416 0.00023 -1.44557 0.00040 6 0.96326 0.00073 0.83482 0.00023 1.44519 0.00040 7 -1.61633 0.00148 1.24849 0.00116 -0.00029 0.00000 8 -1.61633 0.00148 -0.62400 0.00058 1.08137 0.00101 9 -1.61633 0.00148 -0.62450 0.00058 -1.08108 0.00101 | | | 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 ______________________________________________________________________________