____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 8.VI.2021 Zbigniew KISIEL ______________________________________________________________________________ Based on reordered unscaled coordinates ______________________________________________________________________________ ! ! calculation = EFP-1Gly1W-2-mp2.log Energy: -190670.0508813 ! NUMBER OF ATOMS = 11 NO NA NB NC NO.NA NO.NA.NB NO.NA.NB.NC MASS 1 0 0 0 0.000000 0.000000 0.000000 15.9949150 2 1 0 0 1.227706 0.000000 0.000000 12.0000000 3 2 1 0 1.514139 125.469107 0.000000 12.0000000 4 3 2 1 1.405154 116.113905 -11.406379 15.9949150 5 2 3 4 1.116135 114.426059 170.084840 1.0078250 6 3 2 1 1.112715 105.629541 115.024651 1.0078250 7 3 2 1 1.104112 107.241742 -132.069524 1.0078250 8 4 3 2 0.978418 108.889640 52.924056 1.0078250 9 1 2 3 2.812784 107.924591 -30.200309 15.9949150 10 9 1 2 0.974528 24.768817 172.098155 1.0078250 11 9 10 1 0.965601 105.328992 157.289972 1.0078250 ! !----------------------------------------------------------------------- ! Parameters !----------------------------------------------------------------------- ! ! --++--++++++++++++++ cccccccccccccccccccc ! ! starting --------------------------------------------- TOTAL NUMBER OF STRUCTURAL PARAMETERS: 4 --------------------------------------------- Parameters to be fitted: R( 9, 1) = 2.812784 A( 9, 1, 2) = 107.924591 D( 9, 1, 2, 3) = -30.200309 Fixed parameters: D(11, 9,10, 1) = 157.289972 --------------------------------------------- ! !----------------------------------------------------------------------- ! Constants for the parent + the single H218O !----------------------------------------------------------------------- ! ! ++--++++++++++++++--------------++++++++++++++ ! (0++0-)/2 -------------------------------------------------------------------------------------- TOTAL NUMBER OF SPECTROSCOPIC CONSTANTS: 6 Isotopic B_expt Ib_expt dI dB dB_el B_corr Ib_corr species (or g_bb) -------------------------------------------------------------------------------------- A 5616.60115 89.97951 0.00000 0.00000 0.00000 5616.60115 89.97951 B 3483.42895 145.08090 0.00000 0.00000 0.00000 3483.42895 145.08090 C 2285.79250 221.09575 0.00000 0.00000 0.00000 2285.79250 221.09575 2 A 5610.98500 90.06957 0.00000 0.00000 0.00000 5610.98500 90.06957 B 3266.82190 154.70051 0.00000 0.00000 0.00000 3266.82190 154.70051 C 2191.17010 230.64344 0.00000 0.00000 0.00000 2191.17010 230.64344 -------------------------------------------------------------------------------------- B_corr = B_expt + dB - dB_el, Ib_corr=505379.01/B_corr g_bb is dimensionles, dB_el= = 0.000544617 * g_bb * B, where B=B_expt+dB or Ib_corr = Ib_expt + dI, B_corr =505379.01/Ib_corr ------------------------------------------------------- DEFINITIONS OF SUBSTITUTED ISOTOPIC SPECIES ------------------------------------------------------- ! !----------------------------------------------------------------------- ! Isotopic species !----------------------------------------------------------------------- ! ! 18.O1 = atom 9 ! ISOTOPIC SPECIES 2, changes from parent species: atom no.,parameter no.,value 9 4 17.9991315 ------------------------------------------------------- ------------------------------------------------------------------------------ ITERATION 0 ------------------------------------------------------------------------------ Isot.species 1: A = 5434.68878 B = 3621.75587 C = 2340.13883 I.a = 92.99134 I.b = 139.53978 I.c = 215.96112 Isot.species 2: A = 5428.52185 B = 3396.80572 C = 2245.16680 I.a = 93.09698 I.b = 148.78066 I.c = 225.09642 I.obs, I.obs-calc and derivatives: 89.97951 -3.01184 ... 0.726 -0.123 -0.286 145.08090 5.54112 ... 66.942 1.851 -0.659 221.09575 5.13463 ... 65.070 2.026 -0.400 90.06957 -3.02741 ... 0.689 -0.125 -0.289 154.70051 5.91985 ... 72.537 2.007 -0.717 230.64344 5.54702 ... 70.688 2.186 -0.455 ------------------------------------------------------------------------------ ITERATION 1 ------------------------------------------------------------------------------ Isot.species 1: A = 5729.08188 B = 3431.14356 C = 2268.57287 I.a = 88.21291 I.b = 147.29171 I.c = 222.77398 Isot.species 2: A = 5713.10633 B = 3223.76655 C = 2175.19118 I.a = 88.45958 I.b = 156.76663 I.c = 232.33774 I.obs, I.obs-calc and derivatives: 89.97951 1.76659 ... -3.860 0.477 -0.503 145.08090 -2.21081 ... 73.720 1.455 -0.320 221.09575 -1.67823 ... 68.221 2.137 -0.279 90.06957 1.60999 ... -3.831 0.436 -0.494 154.70051 -2.06612 ... 79.483 1.664 -0.380 230.64344 -1.69430 ... 74.052 2.309 -0.324 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 1: Chi-squared = 20.5565656494 ALAMDA = 0.10E-03 Constants (value,error,change): R( 9, 1) = 3.04347 +- 0.41416 0.230684 A( 9, 1, 2) = 105.30696 +- 12.03279 -2.617634 D( 9, 1, 2, 3) = -21.12591 +- 9.14559 9.074395 ------------------------------------------------------------------------------ ITERATION 2 ------------------------------------------------------------------------------ Isot.species 1: A = 5623.75461 B = 3478.24262 C = 2284.73420 I.a = 89.86505 I.b = 145.29723 I.c = 221.19816 Isot.species 2: A = 5611.23652 B = 3265.79074 C = 2190.86214 I.a = 90.06553 I.b = 154.74935 I.c = 230.67586 I.obs, I.obs-calc and derivatives: 89.97951 0.11445 ... -3.282 0.343 -0.486 145.08090 -0.21633 ... 72.728 1.540 -0.387 221.09575 -0.10241 ... 67.546 2.117 -0.317 90.06957 0.00404 ... -3.195 0.306 -0.476 154.70051 -0.04885 ... 78.384 1.740 -0.452 230.64344 -0.03242 ... 73.334 2.287 -0.366 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 2: Chi-squared = 0.0738388062 ALAMDA = 0.10E-04 Constants (value,error,change): R( 9, 1) = 2.99427 +- 0.00417 -0.049199 A( 9, 1, 2) = 105.77335 +- 0.18886 0.466394 D( 9, 1, 2, 3) = -23.71236 +- 0.29099 -2.586442 ------------------------------------------------------------------------------ ITERATION 3 ------------------------------------------------------------------------------ Isot.species 1: A = 5619.67636 B = 3481.38804 C = 2285.35145 I.a = 89.93027 I.b = 145.16595 I.c = 221.13842 Isot.species 2: A = 5607.43615 B = 3268.58964 C = 2191.48079 I.a = 90.12657 I.b = 154.61684 I.c = 230.61074 I.obs, I.obs-calc and derivatives: 89.97951 0.04924 ... -3.238 0.334 -0.482 145.08090 -0.08505 ... 72.646 1.547 -0.390 221.09575 -0.04267 ... 67.504 2.116 -0.318 90.06957 -0.05700 ... -3.148 0.298 -0.472 154.70051 0.08367 ... 78.295 1.747 -0.455 230.64344 0.03270 ... 73.288 2.285 -0.366 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 3: Chi-squared = 0.0227974993 ALAMDA = 0.10E-05 Constants (value,error,change): R( 9, 1) = 2.99025 +- 0.00277 -0.004023 A( 9, 1, 2) = 105.86714 +- 0.11822 0.093792 D( 9, 1, 2, 3) = -23.75448 +- 0.15168 -0.042122 ------------------------------------------------------------------------------ ITERATION 4 ------------------------------------------------------------------------------ Isot.species 1: A = 5619.63741 B = 3481.40278 C = 2285.35133 I.a = 89.93089 I.b = 145.16534 I.c = 221.13843 Isot.species 2: A = 5607.39982 B = 3268.60181 C = 2191.48068 I.a = 90.12716 I.b = 154.61627 I.c = 230.61075 I.obs, I.obs-calc and derivatives: 89.97951 0.04862 ... -3.238 0.334 -0.482 145.08090 -0.08444 ... 72.645 1.547 -0.391 221.09575 -0.04268 ... 67.504 2.116 -0.318 90.06957 -0.05759 ... -3.147 0.298 -0.472 154.70051 0.08424 ... 78.294 1.747 -0.455 230.64344 0.03269 ... 73.288 2.285 -0.366 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 4: Chi-squared = 0.0227960600 ALAMDA = 0.10E-06 Constants (value,error,change): R( 9, 1) = 2.99022 +- 0.00281 -0.000030 A( 9, 1, 2) = 105.86803 +- 0.11954 0.000891 D( 9, 1, 2, 3) = -23.75495 +- 0.15191 -0.000475 ------------------------------------------------------------------------------ ITERATION 5 ------------------------------------------------------------------------------ Isot.species 1: A = 5619.63740 B = 3481.40279 C = 2285.35133 I.a = 89.93089 I.b = 145.16534 I.c = 221.13843 Isot.species 2: A = 5607.39982 B = 3268.60181 C = 2191.48068 I.a = 90.12716 I.b = 154.61627 I.c = 230.61075 I.obs, I.obs-calc and derivatives: 89.97951 0.04862 ... -3.238 0.334 -0.482 145.08090 -0.08444 ... 72.645 1.547 -0.391 221.09575 -0.04268 ... 67.504 2.116 -0.318 90.06957 -0.05759 ... -3.147 0.298 -0.472 154.70051 0.08424 ... 78.294 1.747 -0.455 230.64344 0.03269 ... 73.288 2.285 -0.366 ______________________________________________________________________________ fit after: 5 iterations, ALAMDA= 0.10E-07 FINAL RESULTS OF LEAST SQUARES FIT: R( 9, 1) = 2.990216 +- 0.002813 O1-O3 2.8128 A( 9, 1, 2) = 105.868033 +- 0.119553 O1-O3-C 107.92 D( 9, 1, 2, 3) = -23.754953 +- 0.151912 O1-O3-C-C -30.20 D(11, 9,10, 1) = [ 157.289972 ] FIXED H-O1-H-O3 Chi-squared = 0.0227960600 = Sum( (Iobs-calc)**2 ) Deviation of fit = 0.087170 uA^2 = Sqrt(Chisq/Ndegf), Ndegf= 3 Note that the fit is to moments of inertia but it also corresponds to: Deviation of fit = 3.143080 MHz = Sqrt( Sum( (Bo-c)**2 )/Ndegf ) Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 89.97951 89.93089 0.04862 5616.60115 5619.63740 -3.03625 1 b 145.08090 145.16534 -0.08444 3483.42895 3481.40279 2.02616 1 c 221.09575 221.13843 -0.04268 2285.79250 2285.35133 0.44117 2 a 90.06957 90.12716 -0.05759 5610.98500 5607.39982 3.58518 2 b 154.70051 154.61627 0.08424 3266.82190 3268.60181 -1.77991 2 c 230.64344 230.61075 0.03269 2191.17010 2191.48068 -0.31058 Correlation coefficients: 1 2 3 1: R( 9, 1) 1.000 2: A( 9, 1, 2) -0.951 1.000 3: D( 9, 1, 2, 3) -0.360 0.574 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 0.525449 -1.425692 0.248063 15.9949150 2 1.327115 -0.583265 -0.145522 12.0000000 3 1.055707 0.901944 -0.260007 12.0000000 4 -0.124279 1.363667 0.347366 15.9949150 5 2.345566 -0.893513 -0.480577 1.0078250 6 1.110237 1.133747 -1.346943 1.0078250 7 1.906138 1.427145 0.209028 1.0078250 8 -0.877790 0.832024 0.020442 1.0078250 9 -2.186153 -0.255070 -0.219109 15.9949150 10 -1.552945 -0.912063 0.123109 1.0078250 11 -2.974091 -0.349275 0.331041 1.0078250 Principal coordinates and estimated uncertainties: ATOM NO. A dA B dB C dC MASS 1 0.52545 0.00564 -1.42569 0.00077 0.24806 0.00142 15.9949150 2 1.32712 0.00216 -0.58326 0.00376 -0.14552 0.00118 12.0000000 3 1.05571 0.00362 0.90194 0.00275 -0.26001 0.00127 12.0000000 4 -0.12428 0.00480 1.36367 0.00169 0.34737 0.00163 15.9949150 5 2.34557 0.00324 -0.89351 0.00757 -0.48058 0.00371 1.0078250 6 1.11024 0.00638 1.13375 0.00305 -1.34694 0.00154 1.0078250 7 1.90614 0.00512 1.42715 0.00592 0.20903 0.00379 1.0078250 8 -0.87779 0.00304 0.83202 0.00450 0.02044 0.00389 1.0078250 9 -2.18615 0.00081 -0.25507 0.00418 -0.21911 0.00086 15.9949150 10 -1.55294 0.00215 -0.91206 0.00278 0.12311 0.00062 1.0078250 11 -2.97409 0.00097 -0.34928 0.00591 0.33104 0.00048 1.0078250 | | | 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 ______________________________________________________________________________