____________________________________________________________________________ | | | STRFIT - General structure fitting program using CART definitions | |____________________________________________________________________________| version 8a.X.2016 Zbigniew KISIEL ______________________________________________________________________________ Anisole ______________________________________________________________________________ ! ! Using the chemical atom numbering in comments on substituted atoms ! CH from MP2+(MP2-HF)/4 and HCC from MP2/6-31G** ! NUMBER OF ATOMS = 16 NO NA NB NC NO.NA NO.NA.NB NO.NA.NB.NC MASS 1 0 0 0 0.000000 0.000000 0.000000 1.0078250 2 1 0 0 1.080200 0.000000 0.000000 12.0000000 3 2 1 0 1.399000 120.370000 0.000000 12.0000000 4 3 2 1 1.390000 120.410000 180.000000 12.0000000 5 4 3 2 1.401000 119.990000 0.000000 12.0000000 6 2 3 4 1.392400 119.320000 0.000000 12.0000000 7 6 2 3 1.399200 120.970000 0.000000 12.0000000 8 5 4 3 1.372000 115.120000 180.000000 15.9949150 9 8 5 4 1.422000 116.560000 180.000000 12.0000000 10 4 5 7 1.080100 118.320000 180.000000 1.0078250 11 3 4 5 1.081000 119.430000 180.000000 1.0078250 12 7 5 8 1.078300 121.310000 0.000000 1.0078250 13 6 7 5 1.081200 118.990000 180.000000 1.0078250 14 9 8 5 1.090300 111.417000 61.145000 1.0078250 15 9 8 5 1.090300 111.417000 -61.145000 1.0078250 16 9 8 5 1.084200 105.600000 180.000000 1.0078250 ! TOTAL NUMBER OF PARAMETERS: 15 Parameters to be fitted: ------------------------ R( 3, 2) = 1.399000 R( 4, 3) = 1.390000 R( 5, 4) = 1.401000 R( 6, 2) = 1.392400 R( 7, 6) = 1.399200 R( 8, 5) = 1.372000 R( 9, 8) = 1.422000 A( 4, 3, 2) = 120.410000 A( 6, 2, 3) = 119.320000 A( 5, 4, 3) = 119.990000 A( 7, 6, 2) = 120.970000 A( 8, 5, 4) = 115.120000 A( 9, 8, 5) = 116.560000 c_a = c_b = c_c = 0.000000 Fixed parameters: ----------------- Laurie d_H( 2, 1) = 0.010000 , and at 7 more atom(s): 10 11 12 13 14 15 16 ! ! NO OF CONSTANTS IN INPUT: 27 A = 5028.84414 B = 1569.36431 C = 1205.82561 Isotopic species 2: A = 5026.23170 B = 1568.32286 C = 1205.06278 Isotopic species 3: A = 4971.16290 B = 1569.39708 C = 1202.50055 Isotopic species 4: A = 4941.39690 B = 1560.67180 C = 1195.63016 Isotopic species 5: A = 5024.48150 B = 1544.89410 C = 1191.08279 Isotopic species 6: A = 4978.72610 B = 1553.66125 C = 1193.67362 Isotopic species 7: A = 4947.39170 B = 1568.44258 C = 1200.53915 Isotopic species 8: A = 5020.60300 B = 1533.15639 C = 1183.87941 Isotopic species 9: A = 4992.90090 B = 1539.14715 C = 1185.89779 ! ! 13C1 ! ISOTOPIC SPECIES 2, changes from parent species: atom no.,parameter no.,value 5 4 13.0033544 ! ! 13C2 ! ISOTOPIC SPECIES 3, changes from parent species: atom no.,parameter no.,value 7 4 13.0033544 ! ! 13C3 ! ISOTOPIC SPECIES 4, changes from parent species: atom no.,parameter no.,value 6 4 13.0033544 ! ! 13C4 ! ISOTOPIC SPECIES 5, changes from parent species: atom no.,parameter no.,value 2 4 13.0033544 ! ! 13C5 ! ISOTOPIC SPECIES 6, changes from parent species: atom no.,parameter no.,value 3 4 13.0033544 ! ! 13C6 ! ISOTOPIC SPECIES 7, changes from parent species: atom no.,parameter no.,value 4 4 13.0033544 ! ! 13C7 ! ISOTOPIC SPECIES 8, changes from parent species: atom no.,parameter no.,value 9 4 13.0033544 ! ! 18O ! ISOTOPIC SPECIES 9, changes from parent species: atom no.,parameter no.,value 8 4 17.9991604 ------------------------------------------------------------------------------ ITERATION 0 ------------------------------------------------------------------------------ Isot.species 1: A = 5011.55284 B = 1569.85936 C = 1204.64755 I.a = 100.84280 I.b = 321.92630 I.c = 419.52437 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 2: A = 5008.70953 B = 1568.74368 C = 1203.82630 I.a = 100.90004 I.b = 322.15525 I.c = 419.81057 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 3: A = 4953.92319 B = 1569.85342 C = 1201.28490 I.a = 102.01592 I.b = 321.92751 I.c = 420.69871 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 4: A = 4924.41173 B = 1561.13247 C = 1194.44315 I.a = 102.62729 I.b = 323.72590 I.c = 423.10847 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 5: A = 5007.07825 B = 1545.36530 C = 1189.91934 I.a = 100.93292 I.b = 327.02883 I.c = 424.71703 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 6: A = 4961.61571 B = 1554.08969 C = 1192.47730 I.a = 101.85775 I.b = 325.19295 I.c = 423.80598 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 7: A = 4930.52098 B = 1568.88924 C = 1199.34048 I.a = 102.50012 I.b = 322.12536 I.c = 421.38077 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 8: A = 5003.15034 B = 1533.67062 C = 1182.75423 I.a = 101.01216 I.b = 329.52252 I.c = 427.28996 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 9: A = 4974.85352 B = 1539.36761 C = 1184.54221 I.a = 101.58671 I.b = 328.30300 I.c = 426.64500 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 I.obs, I.obs-calc and derivatives: 100.49606 -0.34674 ... 71.268 10.988 -7.004 48.411 -7.233 1.622 10.382 1.199 1.772 0.146 0.667 0.096 -0.229 10.042 322.02785 0.10155 ... 30.768 139.233 100.743 -21.309 3.056 136.449 57.492 2.856 0.675 3.454 0.082 -0.643 1.594 17.942 419.11451 -0.40987 ... 102.036 150.221 93.739 27.101 -4.177 138.072 67.874 4.055 2.447 3.600 0.749 -0.547 1.365 20.482 100.54829 -0.35175 ... 71.372 10.996 -7.163 48.505 -7.230 1.561 10.467 1.200 1.775 0.142 0.668 0.102 -0.231 10.045 322.24169 0.08644 ... 30.939 139.727 101.072 -21.477 2.923 136.210 57.365 2.869 0.680 3.468 0.082 -0.644 1.592 17.949 419.37982 -0.43075 ... 102.312 150.723 93.909 27.028 -4.307 137.771 67.832 4.069 2.454 3.610 0.750 -0.542 1.361 20.489 101.66213 -0.35379 ... 72.592 11.213 -7.677 49.641 -7.581 1.804 10.149 1.261 1.845 0.180 0.712 0.075 -0.224 10.100 322.02112 0.09361 ... 30.734 139.184 100.743 -21.271 3.122 136.422 57.498 2.853 0.674 3.452 0.083 -0.642 1.594 17.942 420.27341 -0.42530 ... 103.326 150.397 93.067 28.371 -4.460 138.226 67.647 4.115 2.519 3.633 0.795 -0.567 1.370 20.511 102.27452 -0.35276 ... 71.941 10.632 -6.944 50.104 -6.919 1.471 10.693 1.190 1.784 0.129 0.660 0.108 -0.233 10.132 323.82145 0.09555 ... 32.266 141.193 100.561 -22.805 3.141 137.550 57.159 2.953 0.727 3.533 0.082 -0.681 1.611 17.991 422.68841 -0.42006 ... 104.207 151.824 93.617 27.299 -3.778 139.021 67.852 4.143 2.510 3.662 0.743 -0.573 1.379 20.570 100.58332 -0.34960 ... 71.280 10.816 -6.860 48.369 -7.125 1.533 10.539 1.185 1.763 0.133 0.665 0.104 -0.231 10.047 327.12858 0.09975 ... 32.061 141.731 101.579 -20.632 3.519 137.828 57.698 2.911 0.662 3.511 0.084 -0.660 1.610 18.084 424.30217 -0.41486 ... 103.341 152.548 94.718 27.737 -3.606 139.362 68.237 4.095 2.425 3.644 0.749 -0.556 1.378 20.609 101.50769 -0.35005 ... 72.881 11.414 -7.268 48.582 -7.535 1.838 9.999 1.228 1.799 0.173 0.671 0.077 -0.224 10.094 325.28263 0.08968 ... 29.423 140.419 102.549 -20.532 3.748 137.062 58.421 2.790 0.648 3.424 0.085 -0.608 1.593 18.032 423.38123 -0.42475 ... 102.303 151.833 95.280 28.050 -3.787 138.900 68.420 4.018 2.447 3.597 0.756 -0.531 1.369 20.587 102.15060 -0.34953 ... 72.442 11.443 -6.505 48.806 -7.380 1.534 10.456 1.216 1.794 0.124 0.673 0.107 -0.232 10.124 322.21709 0.09173 ... 30.367 138.609 101.251 -21.106 3.245 136.576 57.763 2.838 0.667 3.443 0.083 -0.632 1.593 17.948 420.96004 -0.42072 ... 102.809 150.052 94.746 27.699 -4.135 138.110 68.219 4.054 2.461 3.567 0.757 -0.524 1.361 20.528 100.66102 -0.35114 ... 71.565 11.292 -7.178 48.161 -7.364 1.691 10.528 1.209 1.775 0.149 0.664 0.098 -0.235 10.051 329.63305 0.11052 ... 30.834 141.466 103.502 -22.112 2.533 139.975 61.086 2.911 0.689 3.538 0.081 -0.679 1.673 18.152 426.88386 -0.40610 ... 102.399 152.758 96.324 26.049 -4.831 141.666 71.614 4.120 2.464 3.687 0.744 -0.581 1.438 20.671 101.21952 -0.36720 ... 70.970 10.488 -7.037 49.032 -6.997 1.654 11.329 1.184 1.772 0.133 0.675 0.106 -0.247 10.081 328.35003 0.04702 ... 32.739 143.348 102.523 -22.664 1.884 141.748 56.127 2.969 0.720 3.552 0.078 -0.634 1.587 18.118 426.15731 -0.48769 ... 103.708 153.836 95.486 26.368 -5.112 143.402 67.456 4.153 2.492 3.685 0.753 -0.529 1.340 20.655 ------------------------------------------------------------------------------ ITERATION 1 ------------------------------------------------------------------------------ Isot.species 1: A = 5029.12735 B = 1569.41256 C = 1205.84257 I.a = 100.49040 I.b = 322.01795 I.c = 419.10861 incr. from c.a = 0.20734 c.b = 0.37132 c.c = 0.42365 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 2: A = 5026.36852 B = 1568.31188 C = 1205.03430 I.a = 100.54555 I.b = 322.24395 I.c = 419.38973 incr. from c.a = 0.20739 c.b = 0.37145 c.c = 0.42379 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 3: A = 4971.79567 B = 1569.40128 C = 1202.51284 I.a = 101.64919 I.b = 322.02026 I.c = 420.26912 incr. from c.a = 0.20853 c.b = 0.37132 c.c = 0.42423 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 4: A = 4941.37258 B = 1560.67451 C = 1195.61116 I.a = 102.27503 I.b = 323.82089 I.c = 422.69512 incr. from c.a = 0.20918 c.b = 0.37235 c.c = 0.42546 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 5: A = 5024.57073 B = 1544.90892 C = 1191.06969 I.a = 100.58153 I.b = 327.12544 I.c = 424.30683 incr. from c.a = 0.20743 c.b = 0.37425 c.c = 0.42627 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 6: A = 4979.08344 B = 1553.63060 C = 1193.65184 I.a = 101.50041 I.b = 325.28904 I.c = 423.38896 incr. from c.a = 0.20839 c.b = 0.37319 c.c = 0.42580 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 7: A = 4947.96264 B = 1568.43637 C = 1200.54904 I.a = 102.13881 I.b = 322.21837 I.c = 420.95657 incr. from c.a = 0.20903 c.b = 0.37143 c.c = 0.42458 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 8: A = 5020.81419 B = 1533.24836 C = 1183.91865 I.a = 100.65678 I.b = 329.61327 I.c = 426.86971 incr. from c.a = 0.20751 c.b = 0.37567 c.c = 0.42755 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 9: A = 4992.14240 B = 1539.10507 C = 1185.79755 I.a = 101.23489 I.b = 328.35901 I.c = 426.19333 incr. from c.a = 0.20812 c.b = 0.37495 c.c = 0.42721 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 I.obs, I.obs-calc and derivatives: 100.49606 0.00566 ... 71.191 10.982 -7.013 48.246 -7.314 1.678 10.259 1.202 1.773 0.150 0.670 0.092 -0.228 10.014 322.02785 0.00990 ... 30.683 138.999 100.463 -21.094 3.435 136.196 57.779 2.841 0.670 3.435 0.085 -0.627 1.588 17.935 419.11451 0.00589 ... 101.834 149.966 93.447 27.128 -3.875 137.863 68.029 4.042 2.442 3.585 0.754 -0.534 1.360 20.462 100.54829 0.00274 ... 71.293 10.990 -7.170 48.339 -7.311 1.617 10.343 1.203 1.775 0.147 0.671 0.099 -0.230 10.017 322.24169 -0.00226 ... 30.852 139.490 100.791 -21.261 3.304 135.958 57.653 2.854 0.675 3.449 0.084 -0.628 1.586 17.941 419.37982 -0.00991 ... 102.106 150.464 93.618 27.054 -4.004 137.564 67.986 4.056 2.449 3.595 0.755 -0.530 1.356 20.469 101.66213 0.01294 ... 72.514 11.210 -7.689 49.468 -7.667 1.863 10.024 1.264 1.846 0.185 0.716 0.072 -0.223 10.072 322.02112 0.00086 ... 30.636 138.933 100.464 -21.041 3.525 136.159 57.787 2.838 0.669 3.433 0.085 -0.626 1.588 17.935 420.27341 0.00430 ... 103.110 150.127 92.771 28.402 -4.138 138.011 67.801 4.101 2.513 3.618 0.800 -0.554 1.365 20.490 102.27452 -0.00050 ... 71.866 10.627 -6.955 49.940 -7.001 1.525 10.569 1.193 1.785 0.134 0.663 0.104 -0.232 10.104 323.82145 0.00056 ... 32.178 140.959 100.282 -22.593 3.523 137.300 57.450 2.938 0.721 3.514 0.085 -0.665 1.605 17.984 422.68841 -0.00672 ... 104.004 151.570 93.323 27.322 -3.475 138.815 68.010 4.130 2.505 3.647 0.748 -0.561 1.374 20.549 100.58332 0.00179 ... 71.204 10.810 -6.869 48.205 -7.206 1.587 10.416 1.187 1.764 0.138 0.669 0.100 -0.231 10.019 327.12858 0.00314 ... 31.977 141.499 101.297 -20.417 3.899 137.576 57.987 2.896 0.657 3.492 0.086 -0.644 1.604 18.076 424.30217 -0.00467 ... 103.140 152.294 94.424 27.764 -3.304 139.153 68.394 4.083 2.420 3.629 0.754 -0.543 1.373 20.588 101.50769 0.00729 ... 72.796 11.405 -7.275 48.416 -7.614 1.895 9.879 1.230 1.800 0.177 0.674 0.074 -0.223 10.065 325.28263 -0.00642 ... 29.343 140.191 102.266 -20.315 4.124 136.805 58.705 2.775 0.643 3.405 0.088 -0.593 1.587 18.024 423.38123 -0.00773 ... 102.098 151.580 94.987 28.076 -3.486 138.690 68.575 4.005 2.441 3.582 0.761 -0.519 1.364 20.566 102.15060 0.01179 ... 72.360 11.436 -6.515 48.639 -7.461 1.588 10.333 1.218 1.795 0.129 0.676 0.104 -0.231 10.096 322.21709 -0.00128 ... 30.283 138.374 100.971 -20.890 3.624 136.322 58.050 2.823 0.662 3.424 0.085 -0.616 1.587 17.940 420.96004 0.00347 ... 102.603 149.794 94.453 27.725 -3.834 137.900 68.373 4.041 2.456 3.552 0.762 -0.512 1.356 20.507 100.66102 0.00423 ... 71.482 11.282 -7.185 47.999 -7.442 1.746 10.405 1.212 1.776 0.153 0.667 0.095 -0.234 10.023 329.63305 0.01977 ... 30.757 141.238 103.214 -21.898 2.909 139.718 61.383 2.897 0.684 3.519 0.083 -0.662 1.667 18.145 426.88386 0.01415 ... 102.199 152.504 96.026 26.077 -4.529 141.453 71.778 4.107 2.458 3.672 0.749 -0.568 1.433 20.650 101.21952 -0.01538 ... 70.899 10.487 -7.052 48.868 -7.083 1.712 11.200 1.187 1.773 0.138 0.678 0.102 -0.246 10.053 328.35003 -0.00898 ... 32.644 143.101 102.237 -22.448 2.270 141.481 56.418 2.953 0.714 3.532 0.080 -0.618 1.581 18.109 426.15731 -0.03603 ... 103.504 153.572 95.181 26.396 -4.809 143.182 67.608 4.139 2.487 3.670 0.758 -0.516 1.335 20.634 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 1: Chi-squared = 0.0030732565 ALAMDA = 0.10E-03 Constants (value,error,change): R( 3, 2) = 1.39751 +- 0.00110 -0.001494 R( 4, 3) = 1.38913 +- 0.00072 -0.000870 R( 5, 4) = 1.40010 +- 0.00104 -0.000902 R( 6, 2) = 1.39048 +- 0.00190 -0.001921 R( 7, 6) = 1.41424 +- 0.00643 0.015041 R( 8, 5) = 1.37103 +- 0.00075 -0.000972 R( 9, 8) = 1.42213 +- 0.00151 0.000135 A( 4, 3, 2) = 120.37819 +- 0.02911 -0.031811 A( 6, 2, 3) = 119.26526 +- 0.04607 -0.054739 A( 5, 4, 3) = 119.96283 +- 0.02983 -0.027171 A( 7, 6, 2) = 120.86087 +- 0.12890 -0.109125 A( 8, 5, 4) = 114.84981 +- 0.13278 -0.270191 A( 9, 8, 5) = 116.60514 +- 0.06825 0.045144 c_a = c_b = c_c = 0.02070 +- 0.00115 0.020704 ------------------------------------------------------------------------------ ITERATION 2 ------------------------------------------------------------------------------ Isot.species 1: A = 5028.94698 B = 1569.40502 C = 1205.85401 I.a = 100.49400 I.b = 322.01949 I.c = 419.10464 incr. from c.a = 0.21954 c.b = 0.39319 c.c = 0.44859 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 2: A = 5026.26532 B = 1568.30680 C = 1205.05160 I.a = 100.54762 I.b = 322.24499 I.c = 419.38371 incr. from c.a = 0.21960 c.b = 0.39332 c.c = 0.44874 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 3: A = 4971.28087 B = 1569.39590 C = 1202.50579 I.a = 101.65972 I.b = 322.02136 I.c = 420.27158 incr. from c.a = 0.22081 c.b = 0.39319 c.c = 0.44922 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 4: A = 4941.31355 B = 1560.66293 C = 1195.62690 I.a = 102.27625 I.b = 323.82329 I.c = 422.68956 incr. from c.a = 0.22149 c.b = 0.39428 c.c = 0.45051 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 5: A = 5024.47399 B = 1544.90420 C = 1191.08714 I.a = 100.58347 I.b = 327.12644 I.c = 424.30062 incr. from c.a = 0.21964 c.b = 0.39629 c.c = 0.45137 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 6: A = 4978.68961 B = 1553.66252 C = 1193.67390 I.a = 101.50844 I.b = 325.28236 I.c = 423.38113 incr. from c.a = 0.22066 c.b = 0.39516 c.c = 0.45088 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 7: A = 4947.86318 B = 1568.43873 C = 1200.57074 I.a = 102.14086 I.b = 322.21789 I.c = 420.94896 incr. from c.a = 0.22134 c.b = 0.39331 c.c = 0.44958 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 8: A = 5020.73178 B = 1533.16504 C = 1183.88981 I.a = 100.65844 I.b = 329.63119 I.c = 426.88011 incr. from c.a = 0.21973 c.b = 0.39780 c.c = 0.45274 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 9: A = 4992.17069 B = 1539.17043 C = 1185.86346 I.a = 101.23432 I.b = 328.34506 I.c = 426.16964 incr. from c.a = 0.22037 c.b = 0.39702 c.c = 0.45236 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 I.obs, I.obs-calc and derivatives: 100.49606 0.00206 ... 71.137 10.872 -6.995 48.347 -7.261 1.693 10.156 1.200 1.773 0.149 0.669 0.092 -0.228 10.014 322.02785 0.00835 ... 30.876 139.142 100.161 -21.168 3.301 136.168 58.135 2.846 0.673 3.434 0.084 -0.618 1.583 17.934 419.11451 0.00987 ... 101.971 149.998 93.162 27.154 -3.956 137.849 68.281 4.045 2.445 3.583 0.753 -0.526 1.355 20.461 100.54829 0.00067 ... 71.238 10.880 -7.150 48.439 -7.258 1.632 10.238 1.200 1.776 0.146 0.671 0.098 -0.230 10.016 322.24169 -0.00330 ... 31.045 139.631 100.488 -21.334 3.169 135.930 58.010 2.859 0.678 3.448 0.083 -0.620 1.582 17.940 419.37982 -0.00389 ... 102.241 150.495 93.334 27.079 -4.085 137.551 68.237 4.058 2.452 3.593 0.754 -0.521 1.352 20.468 101.66213 0.00241 ... 72.461 11.097 -7.672 49.574 -7.610 1.878 9.923 1.261 1.846 0.184 0.715 0.071 -0.223 10.072 322.02112 -0.00024 ... 30.833 139.082 100.162 -21.120 3.382 136.134 58.142 2.843 0.672 3.432 0.084 -0.617 1.583 17.934 420.27341 0.00183 ... 103.252 150.162 92.486 28.428 -4.224 138.001 68.055 4.104 2.517 3.615 0.799 -0.546 1.360 20.490 102.27452 -0.00173 ... 71.810 10.517 -6.936 50.040 -6.948 1.539 10.465 1.190 1.785 0.133 0.663 0.104 -0.232 10.103 323.82145 -0.00184 ... 32.375 141.099 99.976 -22.665 3.387 137.274 57.810 2.944 0.724 3.512 0.084 -0.656 1.601 17.983 422.68841 -0.00115 ... 104.142 151.600 93.036 27.349 -3.557 138.801 68.265 4.133 2.508 3.645 0.747 -0.552 1.369 20.548 100.58332 -0.00015 ... 71.149 10.703 -6.852 48.306 -7.154 1.603 10.311 1.185 1.764 0.137 0.668 0.100 -0.231 10.018 327.12858 0.00214 ... 32.171 141.640 100.993 -20.491 3.765 137.547 58.348 2.901 0.660 3.491 0.085 -0.635 1.599 18.076 424.30217 0.00155 ... 103.279 152.326 94.137 27.790 -3.385 139.138 68.649 4.085 2.423 3.627 0.753 -0.535 1.369 20.588 101.50769 -0.00074 ... 72.746 11.295 -7.258 48.518 -7.562 1.911 9.777 1.228 1.800 0.176 0.674 0.073 -0.223 10.065 325.28263 0.00026 ... 29.531 140.334 101.963 -20.391 3.991 136.773 59.061 2.780 0.646 3.403 0.087 -0.584 1.583 18.024 423.38123 0.00010 ... 102.235 151.613 94.701 28.101 -3.567 138.673 68.828 4.007 2.444 3.579 0.760 -0.510 1.360 20.565 102.15060 0.00973 ... 72.305 11.321 -6.495 48.741 -7.407 1.602 10.230 1.216 1.795 0.128 0.676 0.103 -0.231 10.096 322.21709 -0.00079 ... 30.477 138.521 100.667 -20.966 3.489 136.293 58.405 2.828 0.665 3.422 0.085 -0.607 1.583 17.939 420.96004 0.01108 ... 102.739 149.825 94.168 27.750 -3.915 137.884 68.624 4.043 2.459 3.550 0.760 -0.504 1.351 20.506 100.66102 0.00258 ... 71.429 11.170 -7.167 48.101 -7.389 1.761 10.299 1.209 1.776 0.152 0.666 0.094 -0.234 10.022 329.63305 0.00186 ... 30.955 141.388 102.906 -21.973 2.773 139.692 61.756 2.902 0.687 3.518 0.082 -0.653 1.662 18.144 426.88386 0.00375 ... 102.342 152.542 95.736 26.103 -4.612 141.442 72.044 4.110 2.462 3.670 0.748 -0.559 1.428 20.650 101.21952 -0.01481 ... 70.846 10.380 -7.035 48.966 -7.029 1.727 11.091 1.184 1.773 0.137 0.677 0.102 -0.246 10.052 328.35003 0.00497 ... 32.837 143.235 101.924 -22.517 2.136 141.445 56.776 2.959 0.717 3.531 0.079 -0.609 1.577 18.108 426.15731 -0.01234 ... 103.641 153.599 94.885 26.423 -4.889 143.161 67.856 4.142 2.490 3.667 0.757 -0.507 1.331 20.633 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 2: Chi-squared = 0.0008607168 ALAMDA = 0.10E-04 Constants (value,error,change): R( 3, 2) = 1.39760 +- 0.00159 0.000095 R( 4, 3) = 1.38853 +- 0.00114 -0.000597 R( 5, 4) = 1.40025 +- 0.00164 0.000150 R( 6, 2) = 1.39159 +- 0.00249 0.001108 R( 7, 6) = 1.40899 +- 0.00447 -0.005248 R( 8, 5) = 1.36986 +- 0.00117 -0.001163 R( 9, 8) = 1.42256 +- 0.00182 0.000429 A( 4, 3, 2) = 120.35739 +- 0.04579 -0.020802 A( 6, 2, 3) = 119.23790 +- 0.06493 -0.027357 A( 5, 4, 3) = 119.91797 +- 0.04827 -0.044861 A( 7, 6, 2) = 120.92504 +- 0.14245 0.064161 A( 8, 5, 4) = 114.61028 +- 0.14007 -0.239527 A( 9, 8, 5) = 116.79211 +- 0.10301 0.186969 c_a = c_b = c_c = 0.02192 +- 0.00062 0.001220 ------------------------------------------------------------------------------ ITERATION 3 ------------------------------------------------------------------------------ Isot.species 1: A = 5028.89963 B = 1569.41288 C = 1205.85620 I.a = 100.49495 I.b = 322.01788 I.c = 419.10388 incr. from c.a = 0.21967 c.b = 0.39342 c.c = 0.44885 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 2: A = 5026.19819 B = 1568.31674 C = 1205.05389 I.a = 100.54896 I.b = 322.24295 I.c = 419.38291 incr. from c.a = 0.21973 c.b = 0.39355 c.c = 0.44900 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 3: A = 4971.20028 B = 1569.40451 C = 1202.50641 I.a = 101.66137 I.b = 322.01960 I.c = 420.27136 incr. from c.a = 0.22094 c.b = 0.39342 c.c = 0.44948 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 4: A = 4941.31873 B = 1560.67894 C = 1195.63687 I.a = 102.27614 I.b = 323.81997 I.c = 422.68604 incr. from c.a = 0.22162 c.b = 0.39450 c.c = 0.45077 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 5: A = 5024.38870 B = 1544.91486 C = 1191.08895 I.a = 100.58517 I.b = 327.12418 I.c = 424.29997 incr. from c.a = 0.21977 c.b = 0.39652 c.c = 0.45163 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 6: A = 4978.55106 B = 1553.67698 C = 1193.67475 I.a = 101.51126 I.b = 325.27933 I.c = 423.38083 incr. from c.a = 0.22079 c.b = 0.39539 c.c = 0.45114 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 7: A = 4947.53857 B = 1568.44729 C = 1200.55693 I.a = 102.14756 I.b = 322.21613 I.c = 420.95381 incr. from c.a = 0.22147 c.b = 0.39354 c.c = 0.44984 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 8: A = 5020.76926 B = 1533.16091 C = 1183.88970 I.a = 100.65768 I.b = 329.63207 I.c = 426.88015 incr. from c.a = 0.21985 c.b = 0.39804 c.c = 0.45300 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 9: A = 4992.62821 B = 1539.17458 C = 1185.89199 I.a = 101.22504 I.b = 328.34418 I.c = 426.15939 incr. from c.a = 0.22049 c.b = 0.39725 c.c = 0.45262 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 I.obs, I.obs-calc and derivatives: 100.49606 0.00111 ... 71.175 10.915 -6.970 48.299 -7.254 1.652 10.074 1.198 1.773 0.148 0.668 0.092 -0.227 10.014 322.02785 0.00997 ... 30.855 139.138 100.058 -21.218 3.251 136.340 58.350 2.850 0.672 3.441 0.083 -0.621 1.574 17.934 419.11451 0.01063 ... 101.988 150.036 93.085 27.056 -4.000 137.981 68.414 4.047 2.444 3.589 0.752 -0.529 1.347 20.461 100.54829 -0.00067 ... 71.277 10.922 -7.125 48.391 -7.251 1.592 10.156 1.199 1.775 0.145 0.670 0.099 -0.229 10.016 322.24169 -0.00126 ... 31.023 139.627 100.384 -21.384 3.119 136.102 58.224 2.863 0.677 3.455 0.083 -0.623 1.572 17.940 419.37982 -0.00309 ... 102.258 150.532 93.255 26.982 -4.129 137.683 68.370 4.061 2.451 3.599 0.752 -0.524 1.343 20.468 101.66213 0.00076 ... 72.498 11.139 -7.647 49.525 -7.603 1.835 9.842 1.260 1.845 0.183 0.714 0.072 -0.221 10.072 322.02112 0.00152 ... 30.814 139.080 100.059 -21.172 3.328 136.308 58.357 2.847 0.671 3.439 0.084 -0.620 1.574 17.934 420.27341 0.00205 ... 103.270 150.203 92.409 28.328 -4.271 138.132 68.189 4.107 2.515 3.622 0.798 -0.549 1.352 20.490 102.27452 -0.00162 ... 71.848 10.560 -6.910 49.991 -6.941 1.501 10.382 1.189 1.784 0.132 0.662 0.104 -0.231 10.103 323.82145 0.00148 ... 32.352 141.095 99.871 -22.716 3.337 137.442 58.028 2.947 0.724 3.520 0.083 -0.659 1.591 17.983 422.68841 0.00237 ... 104.158 151.638 92.957 27.249 -3.600 138.931 68.400 4.135 2.507 3.651 0.745 -0.555 1.361 20.548 100.58332 -0.00186 ... 71.187 10.744 -6.825 48.258 -7.147 1.563 10.230 1.184 1.764 0.136 0.667 0.100 -0.229 10.018 327.12858 0.00440 ... 32.151 141.636 100.887 -20.540 3.715 137.720 58.564 2.905 0.659 3.498 0.085 -0.638 1.590 18.075 424.30217 0.00220 ... 103.296 152.363 94.058 27.693 -3.429 139.271 68.784 4.088 2.422 3.633 0.752 -0.538 1.360 20.588 101.50769 -0.00357 ... 72.785 11.338 -7.233 48.470 -7.555 1.868 9.695 1.227 1.799 0.175 0.673 0.074 -0.222 10.065 325.28263 0.00329 ... 29.510 140.328 101.860 -20.440 3.941 136.951 59.276 2.784 0.645 3.411 0.086 -0.587 1.573 18.023 423.38123 0.00040 ... 102.253 151.648 94.624 28.005 -3.611 138.808 68.962 4.010 2.443 3.585 0.759 -0.513 1.351 20.565 102.15060 0.00303 ... 72.345 11.366 -6.468 48.693 -7.401 1.563 10.148 1.215 1.794 0.127 0.675 0.104 -0.230 10.096 322.21709 0.00097 ... 30.455 138.516 100.564 -21.015 3.439 136.467 58.620 2.832 0.665 3.430 0.084 -0.610 1.573 17.939 420.96004 0.00624 ... 102.758 149.865 94.092 27.653 -3.959 138.018 68.757 4.046 2.458 3.556 0.759 -0.506 1.343 20.506 100.66102 0.00333 ... 71.466 11.211 -7.141 48.055 -7.382 1.720 10.216 1.208 1.775 0.151 0.665 0.094 -0.232 10.022 329.63305 0.00097 ... 30.936 141.385 102.799 -22.024 2.722 139.873 61.980 2.906 0.686 3.525 0.082 -0.656 1.652 18.144 426.88386 0.00371 ... 102.359 152.579 95.655 26.005 -4.656 141.582 72.185 4.113 2.460 3.676 0.747 -0.562 1.419 20.650 101.21952 -0.00553 ... 70.886 10.425 -7.008 48.914 -7.023 1.686 11.000 1.183 1.773 0.136 0.676 0.102 -0.245 10.052 328.35003 0.00585 ... 32.808 143.227 101.824 -22.567 2.087 141.615 56.995 2.962 0.717 3.538 0.079 -0.613 1.567 18.108 426.15731 -0.00208 ... 103.651 153.635 94.812 26.321 -4.932 143.289 67.985 4.144 2.488 3.674 0.755 -0.511 1.322 20.633 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 3: Chi-squared = 0.0004380300 ALAMDA = 0.10E-05 Constants (value,error,change): R( 3, 2) = 1.39979 +- 0.00248 0.002184 R( 4, 3) = 1.38856 +- 0.00218 0.000030 R( 5, 4) = 1.40088 +- 0.00322 0.000635 R( 6, 2) = 1.39065 +- 0.00307 -0.000940 R( 7, 6) = 1.40647 +- 0.00436 -0.002525 R( 8, 5) = 1.36898 +- 0.00211 -0.000884 R( 9, 8) = 1.41810 +- 0.00220 -0.004462 A( 4, 3, 2) = 120.39210 +- 0.08166 0.034711 A( 6, 2, 3) = 119.19682 +- 0.08203 -0.041080 A( 5, 4, 3) = 119.80653 +- 0.09773 -0.111442 A( 7, 6, 2) = 120.99695 +- 0.14897 0.071912 A( 8, 5, 4) = 114.76796 +- 0.22150 0.157675 A( 9, 8, 5) = 117.19445 +- 0.16957 0.402333 c_a = c_b = c_c = 0.02194 +- 0.00045 0.000013 ------------------------------------------------------------------------------ ITERATION 4 ------------------------------------------------------------------------------ Isot.species 1: A = 5028.90870 B = 1569.40146 C = 1205.85004 I.a = 100.49477 I.b = 322.02023 I.c = 419.10602 incr. from c.a = 0.21970 c.b = 0.39347 c.c = 0.44891 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 2: A = 5026.14866 B = 1568.31988 C = 1205.05296 I.a = 100.54995 I.b = 322.24230 I.c = 419.38323 incr. from c.a = 0.21976 c.b = 0.39360 c.c = 0.44906 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 3: A = 4971.18388 B = 1569.39260 C = 1202.49852 I.a = 101.66170 I.b = 322.02204 I.c = 420.27412 incr. from c.a = 0.22097 c.b = 0.39347 c.c = 0.44954 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 4: A = 4941.33417 B = 1560.66820 C = 1195.63153 I.a = 102.27582 I.b = 323.82220 I.c = 422.68792 incr. from c.a = 0.22165 c.b = 0.39456 c.c = 0.45083 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 5: A = 5024.37439 B = 1544.90067 C = 1191.07978 I.a = 100.58546 I.b = 327.12719 I.c = 424.30324 incr. from c.a = 0.21980 c.b = 0.39658 c.c = 0.45169 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 6: A = 4978.64444 B = 1553.66421 C = 1193.67264 I.a = 101.50936 I.b = 325.28201 I.c = 423.38158 incr. from c.a = 0.22082 c.b = 0.39545 c.c = 0.45120 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 7: A = 4947.34930 B = 1568.44111 C = 1200.54223 I.a = 102.15147 I.b = 322.21740 I.c = 420.95896 incr. from c.a = 0.22151 c.b = 0.39359 c.c = 0.44991 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 8: A = 5020.78536 B = 1533.14828 C = 1183.88312 I.a = 100.65736 I.b = 329.63479 I.c = 426.88252 incr. from c.a = 0.21988 c.b = 0.39809 c.c = 0.45306 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 9: A = 4992.86513 B = 1539.15514 C = 1185.89388 I.a = 101.22024 I.b = 328.34832 I.c = 426.15871 incr. from c.a = 0.22051 c.b = 0.39730 c.c = 0.45268 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 I.obs, I.obs-calc and derivatives: 100.49606 0.00129 ... 71.200 11.000 -6.990 48.276 -7.251 1.615 10.060 1.199 1.774 0.147 0.669 0.093 -0.227 10.014 322.02785 0.00762 ... 30.845 139.064 99.794 -21.205 3.290 136.504 58.410 2.848 0.671 3.445 0.084 -0.629 1.571 17.934 419.11451 0.00849 ... 102.003 150.048 92.801 27.045 -3.957 138.108 68.460 4.046 2.444 3.592 0.752 -0.536 1.344 20.461 100.54829 -0.00166 ... 71.303 11.009 -7.147 48.369 -7.248 1.556 10.143 1.200 1.776 0.144 0.670 0.099 -0.229 10.016 322.24169 -0.00061 ... 31.013 139.550 100.116 -21.371 3.159 136.267 58.284 2.861 0.676 3.459 0.083 -0.631 1.569 17.940 419.37982 -0.00342 ... 102.274 150.543 92.965 26.973 -4.086 137.811 68.417 4.060 2.451 3.602 0.753 -0.531 1.340 20.468 101.66213 0.00043 ... 72.524 11.227 -7.669 49.502 -7.599 1.796 9.828 1.261 1.846 0.182 0.715 0.072 -0.221 10.072 322.02112 -0.00092 ... 30.803 139.005 99.795 -21.158 3.370 136.471 58.417 2.845 0.670 3.443 0.084 -0.628 1.570 17.934 420.27341 -0.00071 ... 103.285 150.216 92.123 28.318 -4.226 138.256 68.234 4.105 2.515 3.624 0.799 -0.556 1.349 20.490 102.27452 -0.00130 ... 71.873 10.646 -6.930 49.967 -6.939 1.465 10.368 1.190 1.785 0.131 0.663 0.105 -0.230 10.103 323.82145 -0.00075 ... 32.342 141.023 99.604 -22.705 3.377 137.602 58.088 2.945 0.722 3.523 0.084 -0.667 1.588 17.983 422.68841 0.00049 ... 104.173 151.652 92.670 27.237 -3.558 139.056 68.446 4.134 2.507 3.654 0.746 -0.562 1.358 20.548 100.58332 -0.00214 ... 71.212 10.829 -6.845 48.235 -7.144 1.526 10.216 1.185 1.765 0.135 0.668 0.101 -0.229 10.018 327.12858 0.00139 ... 32.142 141.564 100.619 -20.528 3.754 137.883 58.624 2.903 0.658 3.502 0.085 -0.646 1.586 18.076 424.30217 -0.00107 ... 103.312 152.376 93.770 27.682 -3.386 139.399 68.830 4.087 2.422 3.636 0.753 -0.545 1.357 20.588 101.50769 -0.00166 ... 72.809 11.423 -7.254 48.446 -7.552 1.828 9.682 1.228 1.800 0.174 0.673 0.074 -0.222 10.065 325.28263 0.00062 ... 29.501 140.253 101.595 -20.427 3.980 137.121 59.335 2.782 0.644 3.415 0.087 -0.595 1.570 18.024 423.38123 -0.00035 ... 102.267 151.659 94.338 27.994 -3.568 138.938 69.008 4.009 2.443 3.588 0.760 -0.520 1.348 20.565 102.15060 -0.00088 ... 72.370 11.454 -6.486 48.670 -7.398 1.526 10.134 1.216 1.795 0.125 0.676 0.105 -0.230 10.096 322.21709 -0.00030 ... 30.446 138.444 100.299 -21.003 3.478 136.632 58.679 2.830 0.663 3.434 0.084 -0.618 1.570 17.939 420.96004 0.00108 ... 102.774 149.881 93.810 27.642 -3.917 138.147 68.803 4.045 2.458 3.559 0.760 -0.513 1.340 20.506 100.66102 0.00366 ... 71.490 11.297 -7.161 48.032 -7.379 1.682 10.201 1.209 1.776 0.150 0.666 0.095 -0.232 10.022 329.63305 -0.00174 ... 30.927 141.310 102.531 -22.012 2.761 140.044 62.042 2.904 0.685 3.529 0.082 -0.664 1.648 18.144 426.88386 0.00134 ... 102.375 152.590 95.366 25.994 -4.613 141.715 72.234 4.112 2.460 3.679 0.748 -0.569 1.416 20.650 101.21952 -0.00073 ... 70.912 10.512 -7.028 48.890 -7.021 1.648 10.982 1.184 1.774 0.135 0.677 0.103 -0.245 10.051 328.35003 0.00171 ... 32.794 143.153 101.555 -22.556 2.128 141.777 57.057 2.960 0.715 3.542 0.079 -0.621 1.564 18.108 426.15731 -0.00141 ... 103.664 153.648 94.524 26.308 -4.889 143.414 68.029 4.143 2.488 3.677 0.756 -0.518 1.319 20.633 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 4: Chi-squared = 0.0001872801 ALAMDA = 0.10E-06 Constants (value,error,change): R( 3, 2) = 1.39973 +- 0.00257 -0.000055 R( 4, 3) = 1.39033 +- 0.00261 0.001764 R( 5, 4) = 1.39731 +- 0.00393 -0.003570 R( 6, 2) = 1.39014 +- 0.00265 -0.000504 R( 7, 6) = 1.40754 +- 0.00373 0.001074 R( 8, 5) = 1.37104 +- 0.00229 0.002060 R( 9, 8) = 1.41641 +- 0.00168 -0.001688 A( 4, 3, 2) = 120.48346 +- 0.08467 0.091367 A( 6, 2, 3) = 119.16528 +- 0.06457 -0.031543 A( 5, 4, 3) = 119.60741 +- 0.13818 -0.199119 A( 7, 6, 2) = 121.04610 +- 0.12170 0.049156 A( 8, 5, 4) = 114.87710 +- 0.26684 0.109140 A( 9, 8, 5) = 117.46748 +- 0.18400 0.273031 c_a = c_b = c_c = 0.02194 +- 0.00029 0.000003 ------------------------------------------------------------------------------ ITERATION 5 ------------------------------------------------------------------------------ Isot.species 1: A = 5028.92227 B = 1569.39717 C = 1205.84834 I.a = 100.49450 I.b = 322.02110 I.c = 419.10661 incr. from c.a = 0.21972 c.b = 0.39351 c.c = 0.44896 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 2: A = 5026.16192 B = 1568.32125 C = 1205.05458 I.a = 100.54969 I.b = 322.24202 I.c = 419.38267 incr. from c.a = 0.21978 c.b = 0.39364 c.c = 0.44911 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 3: A = 4971.18488 B = 1569.38834 C = 1202.49613 I.a = 101.66168 I.b = 322.02292 I.c = 420.27496 incr. from c.a = 0.22100 c.b = 0.39351 c.c = 0.44959 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 4: A = 4941.34624 B = 1560.66273 C = 1195.62908 I.a = 102.27557 I.b = 323.82333 I.c = 422.68879 incr. from c.a = 0.22167 c.b = 0.39460 c.c = 0.45088 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 5: A = 5024.40445 B = 1544.89380 C = 1191.07743 I.a = 100.58486 I.b = 327.12864 I.c = 424.30408 incr. from c.a = 0.21982 c.b = 0.39662 c.c = 0.45174 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 6: A = 4978.70367 B = 1553.65687 C = 1193.67176 I.a = 101.50815 I.b = 325.28354 I.c = 423.38189 incr. from c.a = 0.22084 c.b = 0.39549 c.c = 0.45125 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 7: A = 4947.29453 B = 1568.44276 C = 1200.54002 I.a = 102.15260 I.b = 322.21706 I.c = 420.95974 incr. from c.a = 0.22153 c.b = 0.39363 c.c = 0.44995 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 8: A = 5020.78760 B = 1533.14314 C = 1183.88023 I.a = 100.65732 I.b = 329.63589 I.c = 426.88356 incr. from c.a = 0.21990 c.b = 0.39813 c.c = 0.45311 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 9: A = 4992.89449 B = 1539.14936 C = 1185.89214 I.a = 101.21965 I.b = 328.34956 I.c = 426.15934 incr. from c.a = 0.22053 c.b = 0.39734 c.c = 0.45272 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 I.obs, I.obs-calc and derivatives: 100.49606 0.00156 ... 71.185 11.025 -6.993 48.288 -7.252 1.609 10.067 1.200 1.774 0.146 0.669 0.093 -0.227 10.014 322.02785 0.00674 ... 30.864 139.062 99.585 -21.202 3.290 136.521 58.406 2.846 0.672 3.446 0.084 -0.630 1.571 17.934 419.11451 0.00790 ... 102.007 150.070 92.588 27.061 -3.958 138.119 68.463 4.045 2.444 3.592 0.752 -0.536 1.344 20.461 100.54829 -0.00140 ... 71.288 11.034 -7.151 48.381 -7.249 1.550 10.150 1.200 1.776 0.143 0.671 0.100 -0.229 10.016 322.24169 -0.00033 ... 31.032 139.547 99.905 -21.367 3.160 136.285 58.281 2.859 0.676 3.460 0.083 -0.631 1.569 17.940 419.37982 -0.00285 ... 102.278 150.564 92.750 26.989 -4.086 137.823 68.420 4.059 2.451 3.602 0.753 -0.531 1.340 20.468 101.66213 0.00045 ... 72.509 11.253 -7.673 49.514 -7.600 1.790 9.835 1.262 1.847 0.181 0.715 0.073 -0.221 10.072 322.02112 -0.00179 ... 30.822 139.003 99.586 -21.155 3.370 136.488 58.413 2.844 0.670 3.444 0.084 -0.629 1.571 17.934 420.27341 -0.00155 ... 103.289 150.239 91.909 28.334 -4.226 138.267 68.237 4.105 2.516 3.625 0.799 -0.556 1.349 20.490 102.27452 -0.00105 ... 71.858 10.670 -6.934 49.980 -6.939 1.460 10.375 1.190 1.785 0.130 0.663 0.105 -0.231 10.103 323.82145 -0.00188 ... 32.362 141.021 99.392 -22.700 3.377 137.618 58.084 2.944 0.723 3.525 0.084 -0.668 1.588 17.983 422.68841 -0.00038 ... 104.177 151.675 92.455 27.253 -3.558 139.067 68.449 4.133 2.507 3.654 0.746 -0.563 1.358 20.548 100.58332 -0.00154 ... 71.197 10.854 -6.849 48.247 -7.144 1.521 10.223 1.185 1.765 0.134 0.668 0.101 -0.229 10.018 327.12858 -0.00006 ... 32.161 141.561 100.408 -20.524 3.754 137.900 58.620 2.902 0.658 3.503 0.085 -0.647 1.587 18.076 424.30217 -0.00191 ... 103.316 152.398 93.555 27.698 -3.386 139.410 68.833 4.086 2.422 3.637 0.753 -0.545 1.357 20.588 101.50769 -0.00046 ... 72.793 11.448 -7.258 48.458 -7.552 1.822 9.689 1.228 1.801 0.173 0.673 0.075 -0.222 10.065 325.28263 -0.00092 ... 29.520 140.250 101.386 -20.424 3.980 137.139 59.331 2.781 0.644 3.416 0.087 -0.595 1.570 18.024 423.38123 -0.00066 ... 102.270 151.681 94.124 28.009 -3.568 138.950 69.011 4.008 2.444 3.589 0.760 -0.521 1.348 20.565 102.15060 -0.00201 ... 72.355 11.479 -6.488 48.683 -7.398 1.521 10.142 1.216 1.795 0.125 0.676 0.105 -0.230 10.096 322.21709 0.00004 ... 30.466 138.443 100.089 -21.000 3.477 136.649 58.674 2.829 0.664 3.435 0.084 -0.619 1.570 17.939 420.96004 0.00031 ... 102.779 149.906 93.597 27.658 -3.917 138.158 68.806 4.044 2.458 3.559 0.760 -0.514 1.340 20.506 100.66102 0.00370 ... 71.476 11.322 -7.166 48.044 -7.379 1.676 10.209 1.209 1.777 0.149 0.666 0.096 -0.232 10.022 329.63305 -0.00285 ... 30.946 141.307 102.319 -22.008 2.762 140.062 62.038 2.903 0.685 3.531 0.082 -0.665 1.649 18.145 426.88386 0.00029 ... 102.379 152.612 95.150 26.010 -4.614 141.727 72.237 4.111 2.461 3.680 0.748 -0.569 1.416 20.650 101.21952 -0.00013 ... 70.896 10.536 -7.032 48.902 -7.022 1.642 10.989 1.184 1.774 0.134 0.677 0.103 -0.245 10.051 328.35003 0.00047 ... 32.814 143.151 101.339 -22.551 2.128 141.794 57.053 2.959 0.716 3.544 0.079 -0.622 1.564 18.108 426.15731 -0.00203 ... 103.668 153.671 94.304 26.325 -4.890 143.425 68.032 4.142 2.489 3.677 0.756 -0.518 1.320 20.633 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 5: Chi-squared = 0.0001689892 ALAMDA = 0.10E-07 Constants (value,error,change): R( 3, 2) = 1.39874 +- 0.00284 -0.000987 R( 4, 3) = 1.39205 +- 0.00297 0.001728 R( 5, 4) = 1.39601 +- 0.00435 -0.001308 R( 6, 2) = 1.39059 +- 0.00277 0.000445 R( 7, 6) = 1.40754 +- 0.00387 0.000002 R( 8, 5) = 1.37224 +- 0.00246 0.001195 R( 9, 8) = 1.41651 +- 0.00164 0.000100 A( 4, 3, 2) = 120.52319 +- 0.09139 0.039724 A( 6, 2, 3) = 119.16814 +- 0.06387 0.002856 A( 5, 4, 3) = 119.48411 +- 0.16959 -0.123295 A( 7, 6, 2) = 121.03614 +- 0.12486 -0.009968 A( 8, 5, 4) = 114.80280 +- 0.30663 -0.074295 A( 9, 8, 5) = 117.48382 +- 0.20202 0.016348 c_a = c_b = c_c = 0.02194 +- 0.00028 0.000002 ------------------------------------------------------------------------------ ITERATION 6 ------------------------------------------------------------------------------ Isot.species 1: A = 5028.92614 B = 1569.39741 C = 1205.84871 I.a = 100.49442 I.b = 322.02105 I.c = 419.10648 incr. from c.a = 0.21972 c.b = 0.39351 c.c = 0.44896 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 2: A = 5026.16745 B = 1568.32172 C = 1205.05518 I.a = 100.54958 I.b = 322.24193 I.c = 419.38246 incr. from c.a = 0.21978 c.b = 0.39365 c.c = 0.44911 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 3: A = 4971.18798 B = 1569.38861 C = 1202.49647 I.a = 101.66162 I.b = 322.02286 I.c = 420.27484 incr. from c.a = 0.22100 c.b = 0.39351 c.c = 0.44959 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 4: A = 4941.34985 B = 1560.66290 C = 1195.62939 I.a = 102.27550 I.b = 323.82330 I.c = 422.68868 incr. from c.a = 0.22168 c.b = 0.39460 c.c = 0.45088 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 5: A = 5024.41068 B = 1544.89381 C = 1191.07779 I.a = 100.58473 I.b = 327.12864 I.c = 424.30395 incr. from c.a = 0.21982 c.b = 0.39662 c.c = 0.45174 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 6: A = 4978.71020 B = 1553.65686 C = 1193.67213 I.a = 101.50802 I.b = 325.28354 I.c = 423.38176 incr. from c.a = 0.22084 c.b = 0.39549 c.c = 0.45125 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 7: A = 4947.29274 B = 1568.44353 C = 1200.54037 I.a = 102.15264 I.b = 322.21690 I.c = 420.95961 incr. from c.a = 0.22153 c.b = 0.39363 c.c = 0.44996 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 8: A = 5020.79076 B = 1533.14330 C = 1183.88050 I.a = 100.65725 I.b = 329.63586 I.c = 426.88347 incr. from c.a = 0.21991 c.b = 0.39814 c.c = 0.45311 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 9: A = 4992.89804 B = 1539.14957 C = 1185.89247 I.a = 101.21957 I.b = 328.34951 I.c = 426.15922 incr. from c.a = 0.22053 c.b = 0.39735 c.c = 0.45273 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 I.obs, I.obs-calc and derivatives: 100.49606 0.00164 ... 71.183 11.026 -6.993 48.290 -7.252 1.610 10.067 1.200 1.774 0.146 0.669 0.093 -0.227 10.014 322.02785 0.00679 ... 30.866 139.064 99.568 -21.202 3.289 136.519 58.405 2.846 0.672 3.447 0.084 -0.630 1.571 17.934 419.11451 0.00803 ... 102.007 150.073 92.571 27.063 -3.959 138.118 68.463 4.045 2.444 3.592 0.752 -0.536 1.344 20.461 100.54829 -0.00129 ... 71.286 11.035 -7.151 48.383 -7.249 1.550 10.150 1.200 1.776 0.143 0.671 0.100 -0.229 10.016 322.24169 -0.00023 ... 31.034 139.548 99.888 -21.367 3.158 136.283 58.280 2.859 0.676 3.460 0.083 -0.631 1.569 17.940 419.37982 -0.00265 ... 102.278 150.567 92.733 26.991 -4.087 137.822 68.420 4.059 2.451 3.602 0.753 -0.531 1.340 20.468 101.66213 0.00051 ... 72.507 11.254 -7.673 49.516 -7.600 1.790 9.835 1.262 1.847 0.181 0.715 0.073 -0.221 10.072 322.02112 -0.00174 ... 30.825 139.005 99.568 -21.155 3.368 136.487 58.412 2.844 0.670 3.444 0.084 -0.629 1.571 17.934 420.27341 -0.00143 ... 103.289 150.242 91.892 28.336 -4.228 138.266 68.237 4.105 2.516 3.625 0.799 -0.556 1.349 20.490 102.27452 -0.00097 ... 71.855 10.672 -6.933 49.981 -6.939 1.460 10.376 1.190 1.785 0.130 0.663 0.105 -0.231 10.103 323.82145 -0.00185 ... 32.364 141.023 99.374 -22.700 3.375 137.617 58.083 2.944 0.723 3.525 0.084 -0.668 1.588 17.983 422.68841 -0.00027 ... 104.177 151.678 92.437 27.255 -3.560 139.065 68.449 4.133 2.507 3.654 0.746 -0.562 1.358 20.548 100.58332 -0.00142 ... 71.195 10.855 -6.848 48.249 -7.145 1.521 10.223 1.185 1.765 0.134 0.668 0.101 -0.229 10.018 327.12858 -0.00006 ... 32.164 141.563 100.390 -20.524 3.753 137.899 58.620 2.902 0.658 3.503 0.085 -0.646 1.587 18.076 424.30217 -0.00178 ... 103.316 152.401 93.538 27.700 -3.388 139.409 68.833 4.086 2.422 3.637 0.753 -0.545 1.357 20.588 101.50769 -0.00032 ... 72.791 11.449 -7.257 48.460 -7.553 1.823 9.690 1.228 1.801 0.173 0.673 0.075 -0.222 10.065 325.28263 -0.00092 ... 29.523 140.252 101.368 -20.424 3.979 137.137 59.331 2.781 0.644 3.416 0.087 -0.595 1.570 18.024 423.38123 -0.00053 ... 102.271 151.684 94.107 28.011 -3.570 138.948 69.011 4.008 2.444 3.589 0.760 -0.520 1.348 20.565 102.15060 -0.00204 ... 72.352 11.480 -6.487 48.685 -7.398 1.521 10.142 1.216 1.795 0.125 0.676 0.105 -0.230 10.096 322.21709 0.00019 ... 30.469 138.445 100.071 -21.000 3.476 136.647 58.673 2.829 0.664 3.435 0.084 -0.619 1.570 17.939 420.96004 0.00043 ... 102.779 149.908 93.580 27.659 -3.919 138.156 68.806 4.044 2.458 3.559 0.760 -0.513 1.340 20.506 100.66102 0.00376 ... 71.473 11.323 -7.165 48.046 -7.379 1.676 10.209 1.209 1.777 0.149 0.666 0.096 -0.232 10.022 329.63305 -0.00281 ... 30.949 141.308 102.301 -22.008 2.760 140.060 62.038 2.903 0.685 3.531 0.082 -0.665 1.649 18.145 426.88386 0.00039 ... 102.379 152.615 95.132 26.012 -4.615 141.725 72.237 4.111 2.461 3.680 0.748 -0.569 1.416 20.650 101.21952 -0.00006 ... 70.894 10.538 -7.031 48.903 -7.022 1.642 10.990 1.184 1.774 0.134 0.677 0.103 -0.245 10.051 328.35003 0.00052 ... 32.817 143.153 101.321 -22.551 2.127 141.793 57.052 2.959 0.716 3.544 0.079 -0.621 1.564 18.108 426.15731 -0.00191 ... 103.669 153.674 94.286 26.326 -4.891 143.424 68.032 4.142 2.489 3.677 0.756 -0.518 1.320 20.633 - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - ITERATION 6: Chi-squared = 0.0001687174 ALAMDA = 0.10E-08 Constants (value,error,change): R( 3, 2) = 1.39864 +- 0.00290 -0.000103 R( 4, 3) = 1.39220 +- 0.00305 0.000148 R( 5, 4) = 1.39598 +- 0.00444 -0.000025 R( 6, 2) = 1.39065 +- 0.00281 0.000064 R( 7, 6) = 1.40749 +- 0.00392 -0.000051 R( 8, 5) = 1.37230 +- 0.00250 0.000069 R( 9, 8) = 1.41653 +- 0.00164 0.000016 A( 4, 3, 2) = 120.52628 +- 0.09298 0.003088 A( 6, 2, 3) = 119.16891 +- 0.06416 0.000774 A( 5, 4, 3) = 119.47390 +- 0.17574 -0.010214 A( 7, 6, 2) = 121.03391 +- 0.12626 -0.002229 A( 8, 5, 4) = 114.79202 +- 0.31465 -0.010785 A( 9, 8, 5) = 117.48097 +- 0.20578 -0.002855 c_a = c_b = c_c = 0.02194 +- 0.00028 0.000000 ------------------------------------------------------------------------------ ITERATION 7 ------------------------------------------------------------------------------ Isot.species 1: A = 5028.92617 B = 1569.39740 C = 1205.84871 I.a = 100.49442 I.b = 322.02106 I.c = 419.10648 incr. from c.a = 0.21972 c.b = 0.39351 c.c = 0.44896 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 2: A = 5026.16749 B = 1568.32171 C = 1205.05518 I.a = 100.54958 I.b = 322.24193 I.c = 419.38246 incr. from c.a = 0.21978 c.b = 0.39365 c.c = 0.44911 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 3: A = 4971.18801 B = 1569.38860 C = 1202.49647 I.a = 101.66162 I.b = 322.02286 I.c = 420.27484 incr. from c.a = 0.22100 c.b = 0.39351 c.c = 0.44959 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 4: A = 4941.34988 B = 1560.66289 C = 1195.62939 I.a = 102.27550 I.b = 323.82330 I.c = 422.68868 incr. from c.a = 0.22168 c.b = 0.39460 c.c = 0.45088 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 5: A = 5024.41073 B = 1544.89380 C = 1191.07779 I.a = 100.58473 I.b = 327.12864 I.c = 424.30395 incr. from c.a = 0.21982 c.b = 0.39662 c.c = 0.45174 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 6: A = 4978.71026 B = 1553.65685 C = 1193.67213 I.a = 101.50802 I.b = 325.28355 I.c = 423.38176 incr. from c.a = 0.22084 c.b = 0.39549 c.c = 0.45125 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 7: A = 4947.29272 B = 1568.44352 C = 1200.54037 I.a = 102.15264 I.b = 322.21690 I.c = 420.95961 incr. from c.a = 0.22153 c.b = 0.39363 c.c = 0.44996 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 8: A = 5020.79078 B = 1533.14329 C = 1183.88049 I.a = 100.65725 I.b = 329.63586 I.c = 426.88347 incr. from c.a = 0.21991 c.b = 0.39814 c.c = 0.45311 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 Isot.species 9: A = 4992.89807 B = 1539.14956 C = 1185.89247 I.a = 101.21957 I.b = 328.34951 I.c = 426.15922 incr. from c.a = 0.22053 c.b = 0.39735 c.c = 0.45273 r( 2, 1) = 1.08020(rigid) + 0.01001(Laurie) = 1.09021 r(10, 4) = 1.08010(rigid) + 0.01001(Laurie) = 1.09011 r(11, 3) = 1.08100(rigid) + 0.01001(Laurie) = 1.09101 r(12, 7) = 1.07830(rigid) + 0.01001(Laurie) = 1.08831 r(13, 6) = 1.08120(rigid) + 0.01001(Laurie) = 1.09121 r(14, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(15, 9) = 1.09030(rigid) + 0.01001(Laurie) = 1.10031 r(16, 9) = 1.08420(rigid) + 0.01001(Laurie) = 1.09421 I.obs, I.obs-calc and derivatives: 100.49606 0.00164 ... 71.183 11.026 -6.993 48.290 -7.252 1.610 10.067 1.200 1.774 0.146 0.669 0.093 -0.227 10.014 322.02785 0.00679 ... 30.866 139.064 99.567 -21.202 3.289 136.519 58.405 2.846 0.672 3.447 0.084 -0.630 1.571 17.934 419.11451 0.00803 ... 102.007 150.073 92.571 27.063 -3.959 138.118 68.463 4.045 2.444 3.592 0.752 -0.536 1.344 20.461 100.54829 -0.00128 ... 71.286 11.035 -7.151 48.383 -7.249 1.550 10.150 1.200 1.776 0.143 0.671 0.100 -0.229 10.016 322.24169 -0.00024 ... 31.034 139.548 99.887 -21.367 3.158 136.283 58.280 2.859 0.676 3.460 0.083 -0.631 1.569 17.940 419.37982 -0.00265 ... 102.278 150.567 92.733 26.991 -4.087 137.822 68.420 4.059 2.451 3.602 0.753 -0.531 1.340 20.468 101.66213 0.00051 ... 72.507 11.254 -7.673 49.516 -7.600 1.790 9.835 1.262 1.847 0.181 0.715 0.073 -0.221 10.072 322.02112 -0.00174 ... 30.825 139.005 99.568 -21.155 3.368 136.487 58.412 2.844 0.670 3.444 0.084 -0.629 1.571 17.934 420.27341 -0.00143 ... 103.289 150.242 91.892 28.336 -4.228 138.266 68.237 4.105 2.516 3.625 0.799 -0.556 1.349 20.490 102.27452 -0.00097 ... 71.855 10.672 -6.933 49.981 -6.939 1.460 10.376 1.190 1.785 0.130 0.663 0.105 -0.231 10.103 323.82145 -0.00185 ... 32.364 141.023 99.374 -22.700 3.375 137.617 58.083 2.944 0.723 3.525 0.084 -0.668 1.588 17.983 422.68841 -0.00027 ... 104.177 151.678 92.437 27.255 -3.560 139.065 68.449 4.133 2.507 3.654 0.746 -0.562 1.358 20.548 100.58332 -0.00142 ... 71.195 10.855 -6.848 48.249 -7.145 1.521 10.223 1.185 1.765 0.134 0.668 0.101 -0.229 10.018 327.12858 -0.00006 ... 32.164 141.563 100.390 -20.524 3.753 137.899 58.620 2.902 0.658 3.503 0.085 -0.646 1.587 18.076 424.30217 -0.00178 ... 103.316 152.401 93.538 27.700 -3.388 139.409 68.833 4.086 2.422 3.637 0.753 -0.545 1.357 20.588 101.50769 -0.00032 ... 72.791 11.449 -7.257 48.460 -7.553 1.823 9.690 1.228 1.801 0.173 0.673 0.075 -0.222 10.065 325.28263 -0.00092 ... 29.523 140.252 101.368 -20.424 3.979 137.137 59.331 2.781 0.644 3.416 0.087 -0.595 1.570 18.024 423.38123 -0.00053 ... 102.271 151.684 94.107 28.011 -3.570 138.948 69.011 4.008 2.444 3.589 0.760 -0.520 1.348 20.565 102.15060 -0.00204 ... 72.352 11.480 -6.487 48.685 -7.398 1.521 10.142 1.216 1.795 0.125 0.676 0.105 -0.230 10.096 322.21709 0.00019 ... 30.469 138.445 100.071 -21.000 3.476 136.647 58.673 2.829 0.664 3.435 0.084 -0.619 1.570 17.939 420.96004 0.00043 ... 102.779 149.908 93.580 27.659 -3.919 138.156 68.806 4.044 2.458 3.559 0.760 -0.513 1.340 20.506 100.66102 0.00376 ... 71.473 11.323 -7.165 48.046 -7.379 1.676 10.209 1.209 1.777 0.149 0.666 0.096 -0.232 10.022 329.63305 -0.00282 ... 30.949 141.308 102.301 -22.008 2.760 140.060 62.038 2.903 0.685 3.531 0.082 -0.665 1.649 18.145 426.88386 0.00039 ... 102.379 152.615 95.132 26.012 -4.615 141.725 72.237 4.111 2.461 3.680 0.748 -0.569 1.416 20.650 101.21952 -0.00006 ... 70.894 10.538 -7.031 48.903 -7.022 1.642 10.990 1.184 1.774 0.134 0.677 0.103 -0.245 10.051 328.35003 0.00051 ... 32.817 143.153 101.321 -22.551 2.127 141.793 57.052 2.959 0.716 3.544 0.079 -0.621 1.564 18.108 426.15731 -0.00191 ... 103.669 153.674 94.286 26.326 -4.892 143.424 68.032 4.142 2.489 3.677 0.756 -0.518 1.320 20.633 ______________________________________________________________________________ after: 7 iterations, ALAMDA= 0.10E-09 FINAL RESULTS OF LEAST SQUARES FIT: R( 3, 2) = 1.398640 +- 0.002910 R( 4, 3) = 1.392204 +- 0.003061 R( 5, 4) = 1.395980 +- 0.004448 R( 6, 2) = 1.390652 +- 0.002820 R( 7, 6) = 1.407492 +- 0.003928 R( 8, 5) = 1.372305 +- 0.002503 R( 9, 8) = 1.416529 +- 0.001640 A( 4, 3, 2) = 120.526303 +- 0.093172 A( 6, 2, 3) = 119.168916 +- 0.064197 A( 5, 4, 3) = 119.473811 +- 0.176483 A( 7, 6, 2) = 121.033892 +- 0.126439 A( 8, 5, 4) = 114.791944 +- 0.315680 A( 9, 8, 5) = 117.480955 +- 0.206257 c_a = c_b = c_c = 0.021942 +- 0.000277 Laurie d_H( 2, 1) = [ 0.010000 ] FIXED and at atom 10 11 12 13 14 15 16 Chi-squared = 0.0001687173 Deviation of fit = 0.003603 Ni Axis Iobs Icalc Io-c Bobs Bcalc Bo-c 1 a 100.49606 100.49442 0.00164 5028.8441 5028.9262 -0.0820 1 b 322.02785 322.02106 0.00679 1569.3643 1569.3974 -0.0331 1 c 419.11451 419.10648 0.00803 1205.8256 1205.8487 -0.0231 2 a 100.54829 100.54958 -0.00128 5026.2317 5026.1675 0.0642 2 b 322.24169 322.24193 -0.00024 1568.3229 1568.3217 0.0011 2 c 419.37982 419.38246 -0.00265 1205.0628 1205.0552 0.0076 3 a 101.66213 101.66162 0.00051 4971.1629 4971.1880 -0.0251 3 b 322.02112 322.02286 -0.00174 1569.3971 1569.3886 0.0085 3 c 420.27341 420.27484 -0.00143 1202.5005 1202.4965 0.0041 4 a 102.27452 102.27550 -0.00097 4941.3969 4941.3499 0.0470 4 b 323.82145 323.82330 -0.00185 1560.6718 1560.6629 0.0089 4 c 422.68841 422.68868 -0.00027 1195.6302 1195.6294 0.0008 5 a 100.58332 100.58473 -0.00142 5024.4815 5024.4107 0.0708 5 b 327.12858 327.12864 -0.00006 1544.8941 1544.8938 0.0003 5 c 424.30217 424.30395 -0.00178 1191.0828 1191.0778 0.0050 6 a 101.50769 101.50802 -0.00032 4978.7261 4978.7103 0.0158 6 b 325.28263 325.28355 -0.00092 1553.6613 1553.6568 0.0044 6 c 423.38123 423.38176 -0.00053 1193.6736 1193.6721 0.0015 7 a 102.15060 102.15264 -0.00204 4947.3917 4947.2927 0.0990 7 b 322.21709 322.21690 0.00019 1568.4426 1568.4435 -0.0009 7 c 420.96004 420.95961 0.00043 1200.5392 1200.5404 -0.0012 8 a 100.66102 100.65725 0.00376 5020.6030 5020.7908 -0.1878 8 b 329.63305 329.63586 -0.00282 1533.1564 1533.1433 0.0131 8 c 426.88386 426.88347 0.00039 1183.8794 1183.8805 -0.0011 9 a 101.21952 101.21957 -0.00006 4992.9009 4992.8981 0.0028 9 b 328.35003 328.34951 0.00051 1539.1472 1539.1496 -0.0024 9 c 426.15731 426.15922 -0.00191 1185.8978 1185.8925 0.0053 Correlation coefficients: 1 2 3 4 5 6 7 8 1: R( 3, 2) 1.000 2: R( 4, 3) -0.621 1.000 3: R( 5, 4) -0.223 -0.210 1.000 4: R( 6, 2) -0.814 0.362 0.419 1.000 5: R( 7, 6) 0.595 -0.475 -0.428 -0.680 1.000 6: R( 8, 5) 0.209 0.009 -0.331 -0.168 0.537 1.000 7: R( 9, 8) -0.109 0.284 -0.213 -0.204 0.052 -0.070 1.000 8: A( 4, 3, 2) -0.698 0.321 0.165 0.512 -0.287 -0.088 0.114 1.000 9: A( 6, 2, 3) -0.467 0.301 0.198 0.297 -0.150 -0.050 -0.103 -0.092 10: A( 5, 4, 3) 0.521 -0.647 -0.160 -0.376 0.204 -0.469 -0.063 -0.550 11: A( 7, 6, 2) 0.691 -0.348 -0.398 -0.801 0.568 0.245 0.083 -0.354 12: A( 8, 5, 4) 0.437 -0.359 -0.679 -0.519 0.407 -0.190 -0.028 -0.248 13: A( 9, 8, 5) 0.384 -0.159 -0.788 -0.418 0.400 0.131 -0.294 -0.202 14: c_a = c_b = c_c -0.009 0.004 -0.005 0.002 -0.007 0.008 -0.008 0.002 9 10 11 12 13 14 9: A( 6, 2, 3) 1.000 10: A( 5, 4, 3) -0.205 1.000 11: A( 7, 6, 2) -0.595 0.299 1.000 12: A( 8, 5, 4) -0.302 0.725 0.450 1.000 13: A( 9, 8, 5) -0.232 0.395 0.407 0.856 1.000 14: c_a = c_b = c_c -0.002 -0.010 -0.005 -0.008 -0.002 1.000 ______________________________________________________________________________ Final principal coordinates of parent: ATOM NO. A B C MASS 1 -3.325104 -0.514848 0.000000 1.0078250 2 -2.265560 -0.304611 0.000000 12.0000000 3 -1.806815 1.016656 0.000000 12.0000000 4 -0.441979 1.291341 0.000000 12.0000000 5 0.471162 0.235436 0.000000 12.0000000 6 -1.340746 -1.343182 0.000000 12.0000000 7 0.042501 -1.083062 0.000000 12.0000000 8 1.789902 0.615102 0.000000 15.9949150 9 2.765731 -0.411696 0.000000 12.0000000 10 -0.057953 2.300866 0.000000 1.0078250 11 -2.513295 1.834853 0.000000 1.0078250 12 0.745372 -1.900804 0.000000 1.0078250 13 -1.680948 -2.369465 0.000000 1.0078250 14 2.684926 -1.037729 0.888992 1.0078250 15 2.684926 -1.037729 -0.888992 1.0078250 16 3.723537 0.096338 0.000000 1.0078250 Principal coordinates and estimated uncertainties: ATOM NO. A dA B dB C dC 1 -3.32510 0.00071 -0.51485 0.00359 0.00000 0.00000 2 -2.26556 0.00055 -0.30461 0.00271 0.00000 0.00000 3 -1.80682 0.00074 1.01666 0.00129 0.00000 0.00000 4 -0.44198 0.00268 1.29134 0.00103 0.00000 0.00000 5 0.47116 0.00281 0.23544 0.00415 0.00000 0.00000 6 -1.34075 0.00100 -1.34318 0.00102 0.00000 0.00000 7 0.04250 0.00373 -1.08306 0.00110 0.00000 0.00000 8 1.78990 0.00041 0.61510 0.00119 0.00000 0.00000 9 2.76573 0.00042 -0.41170 0.00165 0.00000 0.00000 10 -0.05795 0.00504 2.30087 0.00091 0.00000 0.00000 11 -2.51330 0.00136 1.83485 0.00202 0.00000 0.00000 12 0.74537 0.00743 -1.90080 0.00343 0.00000 0.00000 13 -1.68095 0.00194 -2.36946 0.00135 0.00000 0.00000 14 2.68493 0.00091 -1.03773 0.00158 0.88899 0.00000 15 2.68493 0.00091 -1.03773 0.00158 -0.88899 0.00000 16 3.72354 0.00055 0.09634 0.00258 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 1 100.07211 321.42057 418.30672 0.42230 0.60049 0.79976 2 100.12716 321.64131 418.58251 0.42241 0.60061 0.79995 3 101.23823 321.42237 419.47465 0.42338 0.60049 0.80019 4 101.85117 323.22208 421.88729 0.42432 0.60122 0.80139 5 100.16228 326.52525 423.50156 0.42245 0.60339 0.80239 6 101.08471 324.68088 422.57963 0.42330 0.60266 0.80213 7 101.72841 321.61623 420.15868 0.42423 0.60067 0.80093 8 100.23501 329.03049 426.07953 0.42224 0.60538 0.80393 9 100.79593 327.74542 425.35539 0.42364 0.60409 0.80383 ** 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. ______________________________________________________________________________