____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 8a.X.2016 Zbigniew KISIEL ______________________________________________________________________________ CF3CCl3 = HCFC113a, r_e^SE fit ______________________________________________________________________________ ! ! Starting values from MP2/aug-cc-pVTZ calculation ! Value of the fixed r(CC) bond length estimated as 1.5493 ! 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 1.549300 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_e^SE 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 exp = 1326.23000 corr = 1332.35164 (dB = 6.12164) B exp = 1111.46771 corr = 1118.36575 (dB = 6.89804) Isotopic species 2: A exp = 1307.88550 corr = 1313.90624 (dB = 6.02074) B exp = 1106.66237 corr = 1113.52065 (dB = 6.85827) C exp = 1093.81167 corr = 1100.56589 (dB = 6.75422) Isotopic species 3: A exp = 1289.25300 corr = 1295.16706 (dB = 5.91406) B exp = 1096.16430 corr = 1102.94195 (dB = 6.77765) C exp = 1082.64059 corr = 1089.30279 (dB = 6.66220) Isotopic species 4: B exp = 1078.89101 corr = 1085.52841 (dB = 6.63739) ! ! 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 = 1116.16556 C = 1116.16556 I.a = 381.58406 I.b = 452.78140 I.c = 452.78141 Isot.species 2: A = 1306.05223 B = 1111.33556 C = 1098.37115 I.a = 386.95161 I.b = 454.74925 I.c = 460.11679 Isot.species 3: A = 1287.45976 B = 1100.77726 C = 1087.11496 I.a = 392.53966 I.b = 459.11106 I.c = 464.88093 Isot.species 4: A = 1268.80974 B = 1083.36751 C = 1083.36751 I.a = 398.30953 I.b = 466.48898 I.c = 466.48899 I.obs, I.obs-calc and derivatives: 379.31354 -2.27053 ... 332.559 -3.409 133.344 -1.148 451.89064 -0.89077 ... 229.976 4.167 130.467 3.421 384.63857 -2.31304 ... 338.375 -3.459 133.305 -1.140 453.85688 -0.89236 ... 230.947 4.200 130.909 3.438 459.19923 -0.91756 ... 236.762 4.151 130.871 3.446 390.20372 -2.33593 ... 344.764 -3.526 133.310 -1.142 458.20998 -0.90107 ... 234.109 4.230 131.267 3.471 463.94723 -0.93370 ... 240.897 4.152 131.301 3.464 465.56037 -0.92861 ... 241.008 4.211 131.654 3.495 ------------------------------------------------------------------------------ ITERATION 1 ------------------------------------------------------------------------------ Isot.species 1: A = 1332.36888 B = 1118.36926 C = 1118.36926 I.a = 379.30863 I.b = 451.88922 I.c = 451.88922 Isot.species 2: A = 1313.86097 B = 1113.52308 C = 1100.56625 I.a = 384.65182 I.b = 453.85589 I.c = 459.19908 Isot.species 3: A = 1295.14244 B = 1102.94235 C = 1089.30081 I.a = 390.21114 I.b = 458.20981 I.c = 463.94807 Isot.species 4: A = 1276.37271 B = 1085.52573 C = 1085.52573 I.a = 395.94940 I.b = 465.56152 I.c = 465.56152 I.obs, I.obs-calc and derivatives: 379.31354 0.00491 ... 331.496 -3.414 132.715 -1.140 451.89064 0.00142 ... 229.866 4.153 130.284 3.408 384.63857 -0.01325 ... 337.309 -3.465 132.678 -1.133 453.85688 0.00099 ... 230.822 4.187 130.726 3.426 459.19923 0.00015 ... 236.635 4.137 130.689 3.433 390.20372 -0.00742 ... 343.674 -3.532 132.682 -1.134 458.20998 0.00017 ... 233.996 4.217 131.086 3.458 463.94723 -0.00084 ... 240.749 4.139 131.119 3.452 465.56037 -0.00115 ... 240.877 4.197 131.475 3.482 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 1: Chi-squared = 0.0002597186 ALAMDA = 0.10E-03 Constants (value,error,change): R( 4, 3) = 1.75800 +- 0.00018 -0.003299 A( 4, 3, 2) = 108.55658 +- 0.01230 0.113579 R( 7, 2) = 1.32502 +- 0.00041 -0.005633 A( 7, 2, 3) = 110.38459 +- 0.01946 0.037595 ------------------------------------------------------------------------------ ITERATION 2 ------------------------------------------------------------------------------ Isot.species 1: A = 1332.38030 B = 1118.36550 C = 1118.36550 I.a = 379.30538 I.b = 451.89074 I.c = 451.89074 Isot.species 2: A = 1313.87876 B = 1113.51930 C = 1100.56724 I.a = 384.64661 I.b = 453.85743 I.c = 459.19867 Isot.species 3: A = 1295.16651 B = 1102.94072 C = 1089.30417 I.a = 390.20389 I.b = 458.21049 I.c = 463.94664 Isot.species 4: A = 1276.40290 B = 1085.52877 C = 1085.52876 I.a = 395.94004 I.b = 465.56022 I.c = 465.56022 I.obs, I.obs-calc and derivatives: 379.31354 0.00816 ... 331.420 -3.415 132.808 -1.141 451.89064 -0.00010 ... 229.856 4.152 130.278 3.410 384.63857 -0.00804 ... 337.231 -3.465 132.771 -1.133 453.85688 -0.00055 ... 230.812 4.186 130.719 3.428 459.19923 0.00056 ... 236.624 4.136 130.683 3.436 390.20372 -0.00017 ... 343.595 -3.532 132.775 -1.134 458.20998 -0.00051 ... 233.985 4.215 131.079 3.460 463.94723 0.00059 ... 240.737 4.138 131.112 3.454 465.56037 0.00015 ... 240.865 4.196 131.467 3.485 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 2: Chi-squared = 0.0001325753 ALAMDA = 0.10E-04 Constants (value,error,change): R( 4, 3) = 1.75776 +- 0.00034 -0.000240 A( 4, 3, 2) = 108.56464 +- 0.02706 0.008059 R( 7, 2) = 1.32565 +- 0.00068 0.000632 A( 7, 2, 3) = 110.36723 +- 0.04148 -0.017364 ------------------------------------------------------------------------------ ITERATION 3 ------------------------------------------------------------------------------ Isot.species 1: A = 1332.37499 B = 1118.36337 C = 1118.36337 I.a = 379.30689 I.b = 451.89160 I.c = 451.89160 Isot.species 2: A = 1313.87884 B = 1113.51678 C = 1100.56845 I.a = 384.64659 I.b = 453.85846 I.c = 459.19816 Isot.species 3: A = 1295.17184 B = 1102.93957 C = 1089.30686 I.a = 390.20228 I.b = 458.21097 I.c = 463.94550 Isot.species 4: A = 1276.41330 B = 1085.53093 C = 1085.53093 I.a = 395.93681 I.b = 465.55929 I.c = 465.55929 I.obs, I.obs-calc and derivatives: 379.31354 0.00665 ... 331.336 -3.418 132.899 -1.140 451.89064 -0.00096 ... 229.879 4.150 130.223 3.412 384.63857 -0.00802 ... 337.147 -3.468 132.862 -1.132 453.85688 -0.00158 ... 230.836 4.184 130.664 3.430 459.19923 0.00107 ... 236.647 4.134 130.627 3.438 390.20372 0.00144 ... 343.509 -3.535 132.866 -1.133 458.20998 -0.00099 ... 234.010 4.214 131.023 3.462 463.94723 0.00173 ... 240.759 4.136 131.056 3.456 465.56037 0.00108 ... 240.888 4.194 131.411 3.487 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 3: Chi-squared = 0.0001203151 ALAMDA = 0.10E-05 Constants (value,error,change): R( 4, 3) = 1.75770 +- 0.00075 -0.000059 A( 4, 3, 2) = 108.58325 +- 0.07545 0.018610 R( 7, 2) = 1.32601 +- 0.00107 0.000360 A( 7, 2, 3) = 110.33505 +- 0.11169 -0.032183 ------------------------------------------------------------------------------ ITERATION 4 ------------------------------------------------------------------------------ Isot.species 1: A = 1332.37507 B = 1118.36518 C = 1118.36518 I.a = 379.30686 I.b = 451.89087 I.c = 451.89087 Isot.species 2: A = 1313.88087 B = 1113.51676 C = 1100.56981 I.a = 384.64599 I.b = 453.85847 I.c = 459.19760 Isot.species 3: A = 1295.17559 B = 1102.93863 C = 1089.30713 I.a = 390.20115 I.b = 458.21136 I.c = 463.94538 Isot.species 4: A = 1276.41858 B = 1085.52973 C = 1085.52972 I.a = 395.93517 I.b = 465.55981 I.c = 465.55981 I.obs, I.obs-calc and derivatives: 379.31354 0.00667 ... 331.206 -3.429 132.995 -1.135 451.89064 -0.00023 ... 230.022 4.145 129.996 3.415 384.63857 -0.00742 ... 337.014 -3.479 132.958 -1.127 453.85688 -0.00159 ... 230.981 4.180 130.436 3.432 459.19923 0.00163 ... 236.789 4.129 130.398 3.440 390.20372 0.00257 ... 343.374 -3.547 132.962 -1.129 458.20998 -0.00138 ... 234.155 4.209 130.793 3.465 463.94723 0.00185 ... 240.902 4.131 130.826 3.458 465.56037 0.00057 ... 241.033 4.189 131.179 3.489 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 4: Chi-squared = 0.0001171184 ALAMDA = 0.10E-06 Constants (value,error,change): R( 4, 3) = 1.75822 +- 0.00151 0.000522 A( 4, 3, 2) = 108.64203 +- 0.16158 0.058781 R( 7, 2) = 1.32548 +- 0.00176 -0.000529 A( 7, 2, 3) = 110.24840 +- 0.23760 -0.086650 ------------------------------------------------------------------------------ ITERATION 5 ------------------------------------------------------------------------------ Isot.species 1: A = 1332.37286 B = 1118.36620 C = 1118.36619 I.a = 379.30749 I.b = 451.89046 I.c = 451.89046 Isot.species 2: A = 1313.87974 B = 1113.51655 C = 1100.57032 I.a = 384.64632 I.b = 453.85855 I.c = 459.19738 Isot.species 3: A = 1295.17538 B = 1102.93773 C = 1089.30683 I.a = 390.20122 I.b = 458.21174 I.c = 463.94551 Isot.species 4: A = 1276.41917 B = 1085.52846 C = 1085.52846 I.a = 395.93499 I.b = 465.56035 I.c = 465.56035 I.obs, I.obs-calc and derivatives: 379.31354 0.00604 ... 331.122 -3.436 133.055 -1.132 451.89064 0.00018 ... 230.118 4.142 129.844 3.416 384.63857 -0.00776 ... 336.929 -3.487 133.017 -1.124 453.85688 -0.00167 ... 231.077 4.176 130.283 3.434 459.19923 0.00185 ... 236.884 4.126 130.246 3.441 390.20372 0.00251 ... 343.287 -3.555 133.021 -1.125 458.20998 -0.00175 ... 234.252 4.205 130.639 3.466 463.94723 0.00172 ... 240.997 4.127 130.672 3.460 465.56037 0.00002 ... 241.129 4.185 131.024 3.490 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 5: Chi-squared = 0.0001152158 ALAMDA = 0.10E-07 Constants (value,error,change): R( 4, 3) = 1.75858 +- 0.00189 0.000360 A( 4, 3, 2) = 108.68094 +- 0.20267 0.038907 R( 7, 2) = 1.32510 +- 0.00212 -0.000376 A( 7, 2, 3) = 110.19112 +- 0.29835 -0.057283 ------------------------------------------------------------------------------ ITERATION 6 ------------------------------------------------------------------------------ Isot.species 1: A = 1332.37186 B = 1118.36615 C = 1118.36615 I.a = 379.30778 I.b = 451.89048 I.c = 451.89048 Isot.species 2: A = 1313.87883 B = 1113.51642 C = 1100.57024 I.a = 384.64659 I.b = 453.85861 I.c = 459.19742 Isot.species 3: A = 1295.17455 B = 1102.93755 C = 1089.30669 I.a = 390.20147 I.b = 458.21181 I.c = 463.94557 Isot.species 4: A = 1276.41841 B = 1085.52825 C = 1085.52825 I.a = 395.93522 I.b = 465.56044 I.c = 465.56044 I.obs, I.obs-calc and derivatives: 379.31354 0.00576 ... 331.116 -3.437 133.059 -1.131 451.89064 0.00016 ... 230.125 4.142 129.833 3.416 384.63857 -0.00802 ... 336.923 -3.488 133.022 -1.124 453.85688 -0.00172 ... 231.084 4.176 130.272 3.434 459.19923 0.00181 ... 236.891 4.125 130.235 3.441 390.20372 0.00226 ... 343.281 -3.555 133.026 -1.125 458.20998 -0.00183 ... 234.259 4.205 130.628 3.466 463.94723 0.00166 ... 241.004 4.127 130.661 3.460 465.56037 -0.00007 ... 241.136 4.185 131.013 3.490 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 6: Chi-squared = 0.0001149763 ALAMDA = 0.10E-08 Constants (value,error,change): R( 4, 3) = 1.75861 +- 0.00196 0.000026 A( 4, 3, 2) = 108.68371 +- 0.20892 0.002777 R( 7, 2) = 1.32508 +- 0.00217 -0.000026 A( 7, 2, 3) = 110.18699 +- 0.30790 -0.004123 ------------------------------------------------------------------------------ ITERATION 7 ------------------------------------------------------------------------------ Isot.species 1: A = 1332.37185 B = 1118.36615 C = 1118.36615 I.a = 379.30778 I.b = 451.89048 I.c = 451.89048 Isot.species 2: A = 1313.87883 B = 1113.51642 C = 1100.57024 I.a = 384.64659 I.b = 453.85861 I.c = 459.19742 Isot.species 3: A = 1295.17455 B = 1102.93754 C = 1089.30669 I.a = 390.20147 I.b = 458.21181 I.c = 463.94557 Isot.species 4: A = 1276.41841 B = 1085.52825 C = 1085.52824 I.a = 395.93523 I.b = 465.56044 I.c = 465.56044 I.obs, I.obs-calc and derivatives: 379.31354 0.00575 ... 331.116 -3.437 133.059 -1.131 451.89064 0.00016 ... 230.125 4.142 129.833 3.416 384.63857 -0.00802 ... 336.923 -3.488 133.022 -1.124 453.85688 -0.00172 ... 231.084 4.176 130.272 3.434 459.19923 0.00181 ... 236.891 4.125 130.235 3.441 390.20372 0.00226 ... 343.281 -3.555 133.026 -1.125 458.20998 -0.00183 ... 234.259 4.205 130.628 3.466 463.94723 0.00166 ... 241.004 4.127 130.661 3.460 465.56037 -0.00007 ... 241.136 4.185 131.013 3.490 ______________________________________________________________________________ after: 7 iterations, ALAMDA= 0.10E-09 FINAL RESULTS OF LEAST SQUARES FIT: R( 4, 3) = 1.758611 +- 0.001963 and at atom 5 6 A( 4, 3, 2) = 108.683735 +- 0.209672 and at atom 5 6 R( 7, 2) = 1.325077 +- 0.002176 and at atom 8 9 A( 7, 2, 3) = 110.186962 +- 0.309034 and at atom 8 9 Chi-squared = 0.0001149763 Deviation of fit = 0.004795 Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 379.31354 379.30778 0.00575 1332.3516 1332.3719 -0.0202 1 b 451.89064 451.89048 0.00016 1118.3658 1118.3661 -0.0004 2 a 384.63857 384.64659 -0.00802 1313.9062 1313.8788 0.0274 2 b 453.85688 453.85861 -0.00172 1113.5206 1113.5164 0.0042 2 c 459.19923 459.19742 0.00181 1100.5659 1100.5702 -0.0043 3 a 390.20372 390.20147 0.00226 1295.1671 1295.1745 -0.0075 3 b 458.20998 458.21181 -0.00183 1102.9419 1102.9375 0.0044 3 c 463.94723 463.94557 0.00166 1089.3028 1089.3067 -0.0039 4 b 465.56037 465.56044 -0.00007 1085.5284 1085.5282 0.0002 Correlation coefficients: 1 2 3 4 1: R( 4, 3) 1.000 2: A( 4, 3, 2) 0.983 1.000 3: R( 7, 2) -0.976 -0.919 1.000 4: A( 7, 2, 3) -0.978 -1.000 0.909 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 -1.152015 -1.000000 0.000229 0.0000010 2 -1.152015 0.000000 0.000000 12.0000000 3 0.397285 0.000000 0.000000 12.0000000 4 0.960645 -1.665934 0.000382 34.9688510 5 0.960645 0.832636 -1.442932 34.9688510 6 0.960645 0.833298 1.442550 34.9688510 7 -1.609279 1.243680 -0.000285 18.9984030 8 -1.609279 -0.621593 1.077201 18.9984030 9 -1.609279 -0.622087 -1.076915 18.9984030 Principal coordinates and estimated uncertainties: ATOM NO. A dA B dB C dC 1 -1.15202 0.00606 -1.00000 0.00000 0.00023 0.00000 2 -1.15202 0.00606 0.00000 0.00000 0.00000 0.00000 3 0.39728 0.00606 0.00000 0.00000 0.00000 0.00000 4 0.96065 0.00066 -1.66593 0.00042 0.00038 0.00000 5 0.96065 0.00066 0.83264 0.00021 -1.44293 0.00036 6 0.96065 0.00066 0.83330 0.00021 1.44255 0.00036 7 -1.60928 0.00134 1.24368 0.00104 -0.00029 0.00000 8 -1.60928 0.00134 -0.62159 0.00052 1.07720 0.00091 9 -1.60928 0.00134 -0.62209 0.00052 -1.07692 0.00090 | | | 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 ______________________________________________________________________________