136 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.241000 0.000000 0.000000 }, { -4.211035 8.576460 0.000000 }, { 0.000000 0.000000 21.602600 }] Eu -2.472309 7.365464 10.617894 1.321402 Eu 2.881774 1.210996 21.419194 1.321418 Eu 7.502274 1.210996 10.984706 1.321394 Eu 2.148191 7.365464 0.183406 1.321427 Cu -0.431613 1.641106 18.454453 0.500245 Cu 0.841078 6.935354 7.653153 0.500225 Cu 5.461578 6.935354 3.148147 0.500217 Cu 4.188887 1.641106 13.949447 0.500255 H -0.682188 1.321632 15.631641 0.096809 H -2.459677 6.993245 14.395973 0.133898 H -1.878888 6.625315 16.605919 0.126503 H -2.766636 7.938371 18.252037 0.104879 H 6.075833 2.552354 18.228274 0.080459 H 4.776056 4.313102 18.895794 0.132229 H 5.720638 6.029251 20.099059 0.124031 H -0.066568 4.044659 20.083937 0.104328 H 1.091653 7.254828 4.830341 0.096820 H 2.869142 1.583215 3.594673 0.133899 H 2.288353 1.951145 5.804619 0.126511 H 3.176101 0.638089 7.450737 0.104881 H 3.574632 6.024106 7.426974 0.080458 H 4.874409 4.263358 8.094494 0.132224 H 3.929827 2.547209 9.297759 0.124033 H 0.476033 4.531801 9.282637 0.104329 H -3.528847 7.254828 5.970959 0.096810 H 7.489642 1.583215 7.206627 0.133899 H 6.908853 1.951145 4.996681 0.126503 H 7.796601 0.638089 3.350563 0.104881 H -1.045868 6.024106 3.374326 0.080458 H 0.253909 4.263358 2.706806 0.132222 H -0.690673 2.547209 1.503541 0.124030 H 5.096533 4.531801 1.518663 0.104328 H 3.938312 1.321632 16.772259 0.096812 H 2.160823 6.993245 18.007927 0.133898 H 2.741612 6.625315 15.797981 0.126509 H 1.853864 7.938371 14.151863 0.104880 H 1.455333 2.552354 14.175626 0.080454 H 0.155556 4.313102 13.508106 0.132227 H 1.100138 6.029251 12.304841 0.124031 H 4.553932 4.044659 12.319963 0.104328 C -0.054670 0.664676 15.828225 0.023769 C -3.748564 8.507848 14.784819 -0.055645 C -2.830120 7.508691 15.074294 -0.039453 C -2.481139 7.298567 16.385572 -0.125830 C -3.024809 8.085886 17.372811 0.098533 C -0.004058 0.224703 13.391452 0.577243 C 6.460520 3.225607 18.742416 0.076559 C 5.676247 4.286515 19.124782 -0.091402 C 6.233579 5.295106 19.844148 -0.052127 C -1.672764 5.223064 20.196271 -0.058403 C -0.954628 4.112413 19.816065 0.051833 C -1.009148 6.357730 20.954522 0.594018 C 7.060548 4.218761 10.040888 0.480559 C -0.124998 0.198116 20.863791 0.490589 C 0.464135 7.911784 5.026925 0.023778 C 4.158029 0.068612 3.983519 -0.055642 C 3.239585 1.067769 4.272994 -0.039440 C 2.890604 1.277893 5.584272 -0.125835 C 3.434274 0.490574 6.571511 0.098532 C 0.413523 8.351757 2.590152 0.577237 C 3.189945 5.350853 7.941116 0.076558 C 3.974218 4.289945 8.323482 -0.091401 C 3.416886 3.281354 9.042848 -0.052129 C 2.082229 3.353396 9.394971 -0.058398 C 1.364093 4.464047 9.014765 0.051827 C 1.418613 2.218730 10.153222 0.593977 C 2.589917 4.357699 20.842188 0.480558 C 0.534463 8.378344 10.062491 0.490615 C 5.084635 7.911784 5.774375 0.023775 C 8.778529 0.068612 6.817781 -0.055646 C 7.860085 1.067769 6.528306 -0.039450 C 7.511104 1.277893 5.217028 -0.125830 C 8.054774 0.490574 4.229789 0.098532 C 5.034023 8.351757 8.211148 0.577244 C -1.430555 5.350853 2.860184 0.076559 C -0.646282 4.289945 2.477818 -0.091398 C -1.203614 3.281354 1.758452 -0.052131 C 6.702729 3.353396 1.406329 -0.058403 C 5.984593 4.464047 1.786535 0.051830 C 6.039113 2.218730 0.648078 0.593999 C -2.030583 4.357699 11.561712 0.480565 C -4.086037 8.378344 0.738809 0.490588 C 4.565830 0.664676 16.575675 0.023766 C 0.871936 8.507848 17.619081 -0.055639 C 1.790380 7.508691 17.329606 -0.039435 C 2.139361 7.298567 16.018328 -0.125831 C 1.595691 8.085886 15.031089 0.098540 C 4.616442 0.224703 19.012448 0.577250 C 1.840020 3.225607 13.661484 0.076560 C 1.055747 4.286515 13.279118 -0.091398 C 1.613079 5.295106 12.559752 -0.052123 C 2.947736 5.223064 12.207629 -0.058400 C 3.665872 4.112413 12.587835 0.051840 C 3.611352 6.357730 11.449378 0.593988 C 2.440048 4.218761 0.760412 0.480559 C 4.495502 0.198116 11.540109 0.490617 N 0.294019 0.487143 17.113580 -0.206213 N -1.485009 3.116686 19.072936 -0.207419 N 0.115446 8.089317 6.312280 -0.206207 N 1.894474 5.459774 8.271636 -0.207401 N 4.735946 8.089317 4.489020 -0.206208 N 6.514974 5.459774 2.529664 -0.207410 N 4.914519 0.487143 15.290320 -0.206225 N 3.135491 3.116686 13.330964 -0.207432 O -3.593633 8.288291 12.429056 -0.568568 O 8.246394 0.971713 13.249523 -0.564227 O 0.104777 6.114158 21.483786 -0.577145 O -1.615105 7.446940 20.963163 -0.573260 O -2.122625 5.284815 9.371640 -0.474012 O 6.892776 3.066084 9.579457 -0.503301 O 0.691912 1.011165 20.350297 -0.500075 O 3.922540 8.249697 20.284841 -0.520778 O 4.003098 0.288169 1.627756 -0.568600 O 1.404071 7.604747 2.448223 -0.564257 O 0.304688 2.462302 10.682486 -0.577097 O 2.024570 1.129520 10.161863 -0.573202 O 2.532090 3.291645 20.172940 -0.474039 O 2.757689 5.510376 20.380757 -0.503311 O -0.282447 7.565295 9.548997 -0.500118 O 5.727925 0.326763 9.483541 -0.520855 O 8.623598 0.288169 9.173544 -0.568566 O -3.216429 7.604747 8.353077 -0.564226 O 4.925188 2.462302 0.118814 -0.577108 O 6.645070 1.129520 0.639437 -0.573233 O 7.152590 3.291645 12.230960 -0.474015 O -1.862811 5.510376 12.023143 -0.503306 O 4.338053 7.565295 1.252303 -0.500087 O 1.107425 0.326763 1.317759 -0.520771 O 1.026867 8.288291 19.974844 -0.568615 O 3.625894 0.971713 19.154377 -0.564256 O 4.725277 6.114158 10.920114 -0.577101 O 3.005395 7.446940 11.440737 -0.573202 O 2.497875 5.284815 1.429660 -0.474029 O 2.272276 3.066084 1.221843 -0.503312 O 5.312412 1.011165 12.053603 -0.500111 O -0.697960 8.249697 12.119059 -0.520853 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Eu -2.472309 7.365464 10.617894 1.321402 179.234029 0.42899396E+04 0.16363301E+06 24.642964 20.807902 0.336725 1.792096 0.999459 95.739975 262.668618 0.424277 0.378475 -1.190645 -0.013408 0.012266 0.005732 0.019055 0.018130 -0.015098 0.002769 0.029182 0.147776 -0.048760 -0.004149 0.052909 28.352835 31.162871 3.311333 -0.867910 32.666361 -0.960285 21.229273 0.016639 2 Eu 2.881774 1.210996 21.419194 1.321418 179.233212 0.42899044E+04 0.16363126E+06 24.642852 20.807783 0.336734 1.792102 0.999459 95.739475 262.666509 0.424280 0.378473 -1.190646 0.013456 -0.012267 0.005725 0.019087 0.018128 0.015085 -0.002764 0.029157 0.147768 -0.048748 -0.004152 0.052900 28.352749 31.162556 3.311207 0.867917 32.666515 0.960275 21.229175 0.015644 3 Eu 7.502274 1.210996 10.984706 1.321394 179.234763 0.42899618E+04 0.16363410E+06 24.643037 20.807960 0.336746 1.792099 0.999459 95.740326 262.669888 0.424276 0.378475 -1.190644 0.013417 -0.012262 -0.005733 0.019059 0.018129 -0.015093 0.002771 0.029167 0.147808 -0.048759 -0.004156 0.052915 28.352922 31.162960 3.311346 -0.867882 32.666473 -0.960238 21.229333 0.016640 4 Eu 2.148191 7.365464 0.183406 1.321427 179.232677 0.42898855E+04 0.16363038E+06 24.642816 20.807748 0.336731 1.792101 0.999459 95.739476 262.666517 0.424280 0.378474 -1.190646 -0.013455 0.012269 -0.005725 0.019088 0.018128 0.015086 -0.002765 0.029158 0.147766 -0.048747 -0.004152 0.052899 28.352713 31.162603 3.311244 0.867939 32.666382 0.960297 21.229155 0.015631 5 Cu -0.431613 1.641106 18.454453 0.500245 78.769198 0.14318571E+04 0.42680609E+05 16.232796 13.398154 0.812144 2.097420 0.998215 48.473087 128.714949 0.437073 0.470134 -1.096950 0.038414 -0.038486 0.095367 0.109780 0.030056 0.051890 -0.008540 0.103908 0.036801 -0.073147 -0.013107 0.086254 18.749961 14.628863 -7.326524 -5.610023 19.987550 7.791899 21.633471 0.379425 6 Cu 0.841078 6.935354 7.653153 0.500225 78.764983 0.14317723E+04 0.42677609E+05 16.232659 13.398114 0.811852 2.097355 0.998215 48.470499 128.708941 0.437054 0.470159 -1.096931 -0.038353 0.038440 0.095258 0.109648 0.029990 -0.051959 0.008594 0.103885 0.037069 -0.073174 -0.013109 0.086283 18.749735 14.628670 -7.326335 5.609865 19.987244 -7.791667 21.633291 0.379474 7 Cu 5.461578 6.935354 3.148147 0.500217 78.767757 0.14318313E+04 0.42679703E+05 16.232750 13.398160 0.812028 2.097394 0.998215 48.472252 128.713071 0.437066 0.470143 -1.096944 -0.038396 0.038467 -0.095327 0.109732 0.030056 0.051910 -0.008564 0.103914 0.036849 -0.073172 -0.013097 0.086269 18.749865 14.628780 -7.326429 -5.609933 19.987406 7.791786 21.633409 0.379130 8 Cu 4.188887 1.641106 13.949447 0.500255 78.772858 0.14319284E+04 0.42683200E+05 16.233084 13.398316 0.812221 2.097428 0.998216 48.474770 128.719478 0.437079 0.470122 -1.096959 0.038464 -0.038541 -0.095480 0.109916 0.030129 -0.051807 0.008471 0.103926 0.036502 -0.073107 -0.013106 0.086214 18.750363 14.629123 -7.326724 5.610230 19.987963 -7.792165 21.634004 0.380095 9 H -0.682188 1.321632 15.631641 0.096809 1.269689 0.10098735E+02 0.10555776E+03 1.963205 1.880080 -1.314671 2.246504 0.994830 3.873207 11.352990 0.446443 1.312554 -0.701314 -0.032302 0.033293 -0.014731 0.048671 -0.014613 -0.002302 -0.004827 -0.005674 -0.034985 -0.015467 -0.005410 0.020877 1.964125 2.041985 -0.424676 0.115349 1.989480 -0.137874 1.860910 0.001196 10 H -2.459677 6.993245 14.395973 0.133898 0.955405 0.67578801E+01 0.64184159E+02 1.659499 1.564716 -1.062017 2.395485 0.997680 3.425557 9.716905 0.474676 1.358601 -0.692087 0.018773 -0.022080 -0.029726 0.041516 -0.009309 -0.002437 0.002795 0.003749 0.000466 -0.009616 -0.001073 0.010689 1.692782 1.495609 -0.210810 -0.243958 1.606708 0.390107 1.976030 0.000497 11 H -1.878888 6.625315 16.605919 0.126503 0.978644 0.70736462E+01 0.66860850E+02 1.591923 1.530143 -0.739084 2.539334 0.999849 3.176790 8.525541 0.522067 1.241228 -0.719478 0.026085 -0.028730 0.004815 0.039103 -0.016818 0.001748 0.003135 -0.006909 0.020448 -0.020979 0.006962 0.014017 1.594817 1.647068 -0.374693 0.148287 1.706857 -0.181507 1.430525 -0.000008 12 H -2.766636 7.938371 18.252037 0.104879 0.958474 0.66279448E+01 0.63175885E+02 1.705775 1.578895 -1.263410 2.284132 0.994664 3.750934 10.956674 0.455590 1.410455 -0.679878 0.016264 -0.007680 0.043597 0.047162 -0.011746 0.002599 -0.003053 0.002409 0.027710 -0.016437 0.004113 0.012324 1.772120 1.468567 -0.076527 0.257585 1.411010 -0.195024 2.436783 0.000184 13 H 6.075833 2.552354 18.228274 0.080459 1.171767 0.84855038E+01 0.85350168E+02 1.890218 1.740984 -1.241766 2.273974 0.994017 3.907131 11.421904 0.454607 1.339502 -0.694233 -0.028274 -0.028202 -0.017942 0.043780 -0.000233 0.009558 0.006716 0.011983 -0.006621 -0.012747 -0.000989 0.013736 1.952128 1.714700 0.409209 0.281342 2.290882 0.589820 1.850801 0.000383 14 H 4.776056 4.313102 18.895794 0.132229 1.041710 0.75851476E+01 0.73657914E+02 1.716124 1.627180 -1.048815 2.397501 0.997552 3.403884 9.552488 0.481851 1.308996 -0.703233 -0.039380 0.000297 -0.003078 0.039501 -0.002517 0.011080 0.008056 0.004527 -0.019198 -0.016849 0.004313 0.012536 1.737487 2.339109 -0.028296 0.171631 1.438281 0.009934 1.435072 0.000500 15 H 5.720638 6.029251 20.099059 0.124031 0.883684 0.62986436E+01 0.59295101E+02 1.620701 1.544893 -1.129395 2.354249 0.995958 3.628205 10.542968 0.457882 1.420957 -0.678411 -0.025289 0.027224 0.012328 0.039149 -0.008688 0.000329 0.003333 -0.000607 -0.006640 -0.008642 -0.001549 0.010191 1.648120 1.612785 -0.341930 -0.107980 1.943749 0.178484 1.387826 0.000078 16 H -0.066568 4.044659 20.083937 0.104328 1.028155 0.75922749E+01 0.74904081E+02 1.786655 1.689903 -1.353132 2.236395 0.993636 3.915254 11.654001 0.440139 1.410532 -0.679535 0.042408 -0.001481 0.015736 0.045257 0.000259 0.005112 -0.001685 0.008471 -0.018344 -0.008241 -0.000787 0.009028 1.812586 2.415688 -0.074663 0.290962 1.535123 0.033637 1.486948 -0.000063 17 H 1.091653 7.254828 4.830341 0.096820 1.269583 0.10097640E+02 0.10554327E+03 1.963089 1.879974 -1.314505 2.246588 0.994832 3.872992 11.352134 0.446458 1.312547 -0.701316 0.032302 -0.033292 -0.014730 0.048670 -0.014613 0.002302 0.004824 -0.005675 -0.034968 -0.015462 -0.005412 0.020874 1.964008 2.041862 -0.424640 -0.115340 1.989365 0.137864 1.860796 0.001059 18 H 2.869142 1.583215 3.594673 0.133899 0.955415 0.67579617E+01 0.64185087E+02 1.659505 1.564721 -1.061994 2.395492 0.997680 3.425573 9.716942 0.474677 1.358592 -0.692088 -0.018771 0.022079 -0.029728 0.041516 -0.009310 0.002436 -0.002794 0.003749 0.000469 -0.009617 -0.001072 0.010689 1.692788 1.495613 -0.210810 0.243959 1.606712 -0.390110 1.976041 0.000294 19 H 2.288353 1.951145 5.804619 0.126511 0.978656 0.70737755E+01 0.66862418E+02 1.591938 1.530157 -0.739085 2.539332 0.999849 3.176821 8.525663 0.522063 1.241229 -0.719478 -0.026084 0.028731 0.004814 0.039103 -0.016819 -0.001747 -0.003136 -0.006909 0.020447 -0.020979 0.006961 0.014017 1.594831 1.647083 -0.374695 -0.148289 1.706871 0.181509 1.430541 -0.000009 20 H 3.176101 0.638089 7.450737 0.104881 0.958480 0.66279925E+01 0.63176465E+02 1.705782 1.578901 -1.263418 2.284128 0.994664 3.750949 10.956735 0.455589 1.410455 -0.679878 -0.016263 0.007679 0.043598 0.047162 -0.011746 -0.002599 0.003053 0.002409 0.027715 -0.016438 0.004113 0.012325 1.772129 1.468572 -0.076527 -0.257586 1.411014 0.195024 2.436800 0.000300 21 H 3.574632 6.024106 7.426974 0.080458 1.171728 0.84851270E+01 0.85345174E+02 1.890157 1.740932 -1.241691 2.274011 0.994018 3.907003 11.421337 0.454620 1.339481 -0.694238 0.028271 0.028202 -0.017943 0.043779 -0.000234 -0.009556 -0.006716 0.011985 -0.006625 -0.012747 -0.000988 0.013734 1.952062 1.714644 0.409188 -0.281328 2.290800 -0.589791 1.850742 0.000450 22 H 4.874409 4.263358 8.094494 0.132224 1.041714 0.75851796E+01 0.73658256E+02 1.716125 1.627181 -1.048812 2.397502 0.997552 3.403882 9.552465 0.481852 1.308992 -0.703234 0.039381 -0.000297 -0.003079 0.039502 -0.002517 -0.011080 -0.008056 0.004528 -0.019199 -0.016850 0.004312 0.012537 1.737488 2.339109 -0.028295 -0.171632 1.438281 -0.009934 1.435074 0.000642 23 H 3.929827 2.547209 9.297759 0.124033 0.883670 0.62985233E+01 0.59293654E+02 1.620682 1.544876 -1.129368 2.354264 0.995959 3.628162 10.542797 0.457885 1.420954 -0.678412 0.025288 -0.027225 0.012329 0.039150 -0.008686 -0.000329 -0.003334 -0.000607 -0.006641 -0.008641 -0.001549 0.010190 1.648100 1.612766 -0.341922 0.107978 1.943722 -0.178480 1.387812 0.000248 24 H 0.476033 4.531801 9.282637 0.104329 1.028120 0.75919478E+01 0.74899966E+02 1.786612 1.689865 -1.353074 2.236428 0.993637 3.915149 11.653578 0.440145 1.410528 -0.679536 -0.042408 0.001481 0.015736 0.045258 0.000260 -0.005113 0.001683 0.008472 -0.018342 -0.008240 -0.000789 0.009028 1.812541 2.415621 -0.074661 -0.290951 1.535087 -0.033635 1.486915 0.000122 25 H -3.528847 7.254828 5.970959 0.096810 1.269642 0.10098254E+02 0.10555140E+03 1.963157 1.880036 -1.314609 2.246537 0.994831 3.873107 11.352600 0.446448 1.312554 -0.701315 0.032302 -0.033293 0.014730 0.048671 -0.014613 -0.002302 -0.004826 -0.005675 -0.034978 -0.015465 -0.005411 0.020876 1.964076 2.041933 -0.424662 0.115346 1.989432 -0.137870 1.860863 0.001152 26 H 7.489642 1.583215 7.206627 0.133899 0.955402 0.67578462E+01 0.64183768E+02 1.659497 1.564714 -1.062007 2.395491 0.997680 3.425547 9.716877 0.474675 1.358603 -0.692086 -0.018772 0.022080 0.029727 0.041516 -0.009309 -0.002437 0.002794 0.003748 0.000468 -0.009616 -0.001073 0.010689 1.692780 1.495607 -0.210809 -0.243958 1.606704 0.390106 1.976030 0.000466 27 H 6.908853 1.951145 4.996681 0.126503 0.978650 0.70737072E+01 0.66861618E+02 1.591935 1.530153 -0.739091 2.539331 0.999849 3.176803 8.525608 0.522062 1.241235 -0.719477 -0.026084 0.028731 -0.004815 0.039103 -0.016819 0.001748 0.003135 -0.006909 0.020449 -0.020979 0.006962 0.014017 1.594828 1.647080 -0.374697 0.148289 1.706869 -0.181509 1.430536 -0.000059 28 H 7.796601 0.638089 3.350563 0.104881 0.958476 0.66279571E+01 0.63176030E+02 1.705776 1.578896 -1.263411 2.284131 0.994664 3.750937 10.956684 0.455591 1.410453 -0.679878 -0.016265 0.007680 -0.043597 0.047162 -0.011746 0.002599 -0.003053 0.002408 0.027712 -0.016437 0.004113 0.012324 1.772122 1.468568 -0.076527 0.257586 1.411010 -0.195023 2.436788 0.000173 29 H -1.045868 6.024106 3.374326 0.080458 1.171758 0.84854097E+01 0.85348854E+02 1.890198 1.740967 -1.241742 2.273986 0.994018 3.907081 11.421676 0.454613 1.339491 -0.694235 0.028273 0.028202 0.017942 0.043779 -0.000234 0.009557 0.006716 0.011983 -0.006624 -0.012746 -0.000988 0.013734 1.952106 1.714681 0.409201 0.281337 2.290856 0.589810 1.850782 0.000345 30 H 0.253909 4.263358 2.706806 0.132222 1.041715 0.75851838E+01 0.73658320E+02 1.716127 1.627183 -1.048824 2.397497 0.997551 3.403883 9.552475 0.481851 1.308994 -0.703234 0.039380 -0.000297 0.003079 0.039501 -0.002517 0.011080 0.008055 0.004528 -0.019199 -0.016849 0.004312 0.012537 1.737491 2.339115 -0.028295 0.171632 1.438283 0.009934 1.435075 0.000454 31 H -0.690673 2.547209 1.503541 0.124030 0.883683 0.62986326E+01 0.59294962E+02 1.620699 1.544891 -1.129387 2.354253 0.995958 3.628199 10.542942 0.457882 1.420956 -0.678411 0.025289 -0.027224 -0.012328 0.039149 -0.008688 0.000329 0.003334 -0.000607 -0.006640 -0.008642 -0.001549 0.010191 1.648117 1.612782 -0.341928 -0.107979 1.943745 0.178483 1.387825 0.000070 32 H 5.096533 4.531801 1.518663 0.104328 1.028141 0.75921450E+01 0.74902453E+02 1.786639 1.689889 -1.353116 2.236405 0.993636 3.915212 11.653836 0.440141 1.410532 -0.679535 -0.042408 0.001480 -0.015736 0.045257 0.000260 0.005112 -0.001684 0.008471 -0.018342 -0.008240 -0.000788 0.009028 1.812570 2.415664 -0.074663 0.290959 1.535109 0.033636 1.486936 -0.000069 33 H 3.938312 1.321632 16.772259 0.096812 1.269786 0.10099729E+02 0.10557084E+03 1.963302 1.880169 -1.314808 2.246435 0.994828 3.873398 11.353727 0.446433 1.312549 -0.701314 -0.032303 0.033291 0.014734 0.048671 -0.014612 0.002301 0.004831 -0.005672 -0.034994 -0.015470 -0.005409 0.020878 1.964223 2.042085 -0.424705 -0.115358 1.989576 0.137883 1.861007 0.001110 34 H 2.160823 6.993245 18.007927 0.133898 0.955420 0.67579993E+01 0.64185525E+02 1.659509 1.564724 -1.061988 2.395494 0.997680 3.425583 9.716972 0.474677 1.358590 -0.692089 0.018772 -0.022079 0.029727 0.041516 -0.009309 0.002437 -0.002795 0.003750 0.000468 -0.009617 -0.001073 0.010690 1.692793 1.495617 -0.210813 0.243961 1.606718 -0.390113 1.976045 0.000325 35 H 2.741612 6.625315 15.797981 0.126509 0.978652 0.70737257E+01 0.66861797E+02 1.591931 1.530149 -0.739079 2.539334 0.999849 3.176812 8.525616 0.522066 1.241225 -0.719479 0.026085 -0.028730 -0.004815 0.039103 -0.016819 -0.001747 -0.003135 -0.006908 0.020446 -0.020979 0.006961 0.014017 1.594824 1.647076 -0.374695 -0.148288 1.706866 0.181508 1.430532 0.000047 36 H 1.853864 7.938371 14.151863 0.104880 0.958480 0.66279873E+01 0.63176376E+02 1.705780 1.578899 -1.263407 2.284133 0.994664 3.750941 10.956693 0.455591 1.410451 -0.679878 0.016263 -0.007678 -0.043598 0.047161 -0.011746 -0.002599 0.003053 0.002409 0.027710 -0.016437 0.004113 0.012324 1.772125 1.468571 -0.076528 -0.257588 1.411013 0.195026 2.436792 0.000317 37 H 1.455333 2.552354 14.175626 0.080454 1.171795 0.84857680E+01 0.85353624E+02 1.890259 1.741020 -1.241799 2.273958 0.994016 3.907205 11.422232 0.454598 1.339515 -0.694230 -0.028273 -0.028203 0.017942 0.043780 -0.000233 -0.009559 -0.006715 0.011980 -0.006619 -0.012745 -0.000990 0.013735 1.952171 1.714736 0.409221 -0.281350 2.290937 -0.589838 1.850840 0.000481 38 H 0.155556 4.313102 13.508106 0.132227 1.041708 0.75851146E+01 0.73657445E+02 1.716114 1.627171 -1.048794 2.397510 0.997552 3.403870 9.552410 0.481855 1.308988 -0.703235 -0.039380 0.000297 0.003079 0.039501 -0.002517 -0.011080 -0.008056 0.004528 -0.019196 -0.016849 0.004312 0.012537 1.737478 2.339095 -0.028297 -0.171629 1.438273 -0.009933 1.435064 0.000679 39 H 1.100138 6.029251 12.304841 0.124031 0.883684 0.62986350E+01 0.59294979E+02 1.620699 1.544890 -1.129389 2.354252 0.995958 3.628198 10.542933 0.457883 1.420954 -0.678412 -0.025289 0.027225 -0.012329 0.039150 -0.008687 -0.000329 -0.003334 -0.000607 -0.006640 -0.008641 -0.001549 0.010190 1.648118 1.612782 -0.341930 0.107980 1.943747 -0.178484 1.387824 0.000259 40 H 4.553932 4.044659 12.319963 0.104328 1.028123 0.75919775E+01 0.74900340E+02 1.786616 1.689868 -1.353070 2.236428 0.993637 3.915162 11.653627 0.440144 1.410529 -0.679536 0.042408 -0.001484 -0.015735 0.045257 0.000259 -0.005112 0.001684 0.008470 -0.018344 -0.008240 -0.000787 0.009028 1.812545 2.415625 -0.074659 -0.290953 1.535091 -0.033636 1.486919 0.000134 41 C -0.054670 0.664676 15.828225 0.023769 29.430744 0.38095377E+03 0.87509094E+04 8.491943 6.664340 -0.094595 1.956367 0.999681 28.383993 83.291968 0.609890 0.437193 -1.041039 0.023055 -0.022342 0.039649 0.051017 0.021262 0.015127 -0.039285 0.000780 -0.140345 -0.069933 0.020904 0.049029 9.564615 6.757637 -1.865552 0.374193 6.483581 0.710507 15.452627 0.003454 42 C -3.748564 8.507848 14.784819 -0.055645 36.235864 0.45926688E+03 0.10886532E+05 9.523504 7.159864 0.063199 2.026012 0.999499 27.572286 78.178394 0.617314 0.418577 -1.068676 0.015196 -0.020352 0.021160 0.033059 0.008287 -0.011444 0.008945 0.000526 -0.061347 -0.027555 0.008890 0.018665 11.127077 7.967891 -2.624318 1.789488 7.563926 -0.230232 17.849415 0.003801 43 C -2.830120 7.508691 15.074294 -0.039453 28.718812 0.39868793E+03 0.92076732E+04 8.285029 6.785307 0.016597 2.003388 0.999477 27.940565 80.616858 0.612424 0.433049 -1.049797 -0.001151 0.004714 0.009397 0.010576 0.021240 -0.004727 0.008943 0.010442 -0.085244 -0.032458 -0.003673 0.036132 8.908719 7.156312 -2.469902 1.282056 6.969388 -0.115818 12.600458 -0.001064 44 C -2.481139 7.298567 16.385572 -0.125830 28.450760 0.40230902E+03 0.92643115E+04 8.037796 6.668053 0.362364 2.106544 0.999768 28.174153 79.813492 0.641775 0.414448 -1.066885 0.001111 0.006497 -0.021375 0.022368 -0.018144 0.000196 0.009768 0.005162 -0.021261 -0.019637 -0.003590 0.023227 8.563413 6.743824 -2.281741 0.792189 6.809138 0.051090 12.137279 0.000532 45 C -3.024809 8.085886 17.372811 0.098533 25.958698 0.35413036E+03 0.79736323E+04 7.923703 6.508014 -0.049574 2.009607 0.998388 26.411517 76.294737 0.606524 0.448503 -1.036227 -0.030259 0.039891 -0.029118 0.057920 0.033285 0.008816 -0.026318 0.023472 -0.039852 -0.048888 0.005582 0.043306 8.527174 7.179490 -2.760513 0.478797 7.018970 0.193971 11.383061 -0.002265 46 C -0.004058 0.224703 13.391452 0.577243 22.296412 0.24902896E+03 0.51713310E+04 7.328404 5.623475 0.003295 2.057468 0.999417 22.724154 64.521549 0.619388 0.476202 -1.013586 -0.016354 0.008488 -0.056422 0.059355 0.063469 -0.003274 -0.005265 -0.057892 -0.141494 -0.047445 -0.046169 0.093614 8.367547 7.198724 -1.765869 0.777474 5.624766 0.198564 12.279152 -0.001308 47 C 6.460520 3.225607 18.742416 0.076559 25.428190 0.34991153E+03 0.78536255E+04 7.739263 6.399114 0.026177 2.021772 0.998994 26.794539 77.231781 0.621844 0.438847 -1.042072 0.029859 -0.002502 0.056289 0.063767 0.043281 0.008365 -0.018629 0.006322 0.066543 -0.059115 0.022602 0.036512 8.213847 9.206190 -0.683054 0.866865 9.466037 2.705417 5.969314 0.003360 48 C 5.676247 4.286515 19.124782 -0.091402 27.686755 0.39537208E+03 0.91170370E+04 8.068916 6.731684 0.019530 2.007930 0.998871 28.128201 81.240859 0.617996 0.429806 -1.051196 -0.003706 -0.006969 0.045432 0.046113 0.004072 0.000418 -0.005271 -0.005414 -0.011054 -0.007120 -0.001342 0.008462 8.530161 9.547406 -0.433797 0.779668 10.043701 2.533529 5.999376 0.001539 49 C 6.233579 5.295106 19.844148 -0.052127 28.484297 0.41922779E+03 0.98359641E+04 8.348119 7.037329 -0.127345 1.956656 0.998652 28.559772 83.932444 0.589308 0.442993 -1.040506 0.000077 -0.021998 0.013849 0.025995 0.003845 -0.023978 -0.035901 -0.006072 0.051782 -0.037824 -0.013311 0.051135 8.834562 10.071533 0.455594 1.573884 10.155114 2.391304 6.277040 0.001524 50 C -1.672764 5.223064 20.196271 -0.058403 33.275785 0.45170541E+03 0.10639467E+05 8.914494 7.035756 0.142212 2.050393 0.999415 27.344554 76.732208 0.632767 0.410958 -1.075965 -0.023499 -0.020916 -0.010373 0.033126 -0.005579 -0.011551 -0.025098 0.008583 0.016781 -0.030802 0.004232 0.026570 9.999983 10.390311 0.942456 1.923479 12.785947 3.611295 6.823691 0.003271 51 C -0.954628 4.112413 19.816065 0.051833 27.474852 0.37274026E+03 0.85148142E+04 8.202849 6.664988 -0.087299 1.980469 0.998975 27.511343 80.479744 0.599948 0.446914 -1.035440 -0.036253 -0.040266 -0.015954 0.056482 0.032251 -0.002719 -0.051382 0.022335 0.048959 -0.065329 0.004183 0.061146 8.907527 8.887706 -0.450063 1.209211 11.346871 3.316985 6.488004 0.000367 52 C -1.009148 6.357730 20.954522 0.594018 21.269000 0.24515588E+03 0.50682760E+04 7.081501 5.580753 -0.011027 2.057544 0.999308 22.469294 63.544689 0.621890 0.476403 -1.014022 0.024510 0.047530 0.031206 0.061916 0.019905 -0.061939 -0.024015 0.028454 0.170468 -0.054771 -0.044611 0.099382 7.879405 8.213682 0.062228 1.976377 9.923838 1.369311 5.500694 -0.001322 53 C 7.060548 4.218761 10.040888 0.480559 23.721279 0.28940283E+03 0.62175247E+04 7.510624 6.022092 -0.057088 2.021166 0.999089 23.890168 68.194796 0.606692 0.469919 -1.020595 -0.015020 -0.012926 -0.093541 0.095617 -0.018467 -0.012856 -0.000880 0.179630 -0.204688 -0.069454 -0.057182 0.126636 8.242725 5.133580 0.249265 0.516955 12.100848 0.266701 7.493748 0.029264 54 C -0.124998 0.198116 20.863791 0.490589 23.140619 0.28552104E+03 0.61345420E+04 7.491259 6.025017 -0.072949 2.017742 0.999089 24.068240 69.482555 0.597933 0.476771 -1.013413 -0.009058 0.031120 -0.086404 0.092283 -0.071171 -0.040722 0.048438 -0.050141 -0.188870 -0.084421 -0.043381 0.127802 8.301962 9.182378 2.386170 0.372713 6.753554 -1.526340 8.969955 0.020132 55 C 0.464135 7.911784 5.026925 0.023778 29.430107 0.38094473E+03 0.87506249E+04 8.491769 6.664226 -0.094458 1.956417 0.999681 28.383346 83.288930 0.609902 0.437188 -1.041045 -0.023049 0.022339 0.039648 0.051013 0.021253 -0.015123 0.039273 0.000775 -0.140316 -0.069914 0.020899 0.049015 9.564420 6.757480 -1.865486 -0.374194 6.483438 -0.710484 15.452341 0.003319 56 C 4.158029 0.068612 3.983519 -0.055642 36.236104 0.45926998E+03 0.10886623E+05 9.523552 7.159891 0.063206 2.026010 0.999499 27.572363 78.178654 0.617312 0.418578 -1.068676 -0.015196 0.020354 0.021163 0.033062 0.008283 0.011448 -0.008949 0.000527 -0.061343 -0.027558 0.008898 0.018660 11.127153 7.967926 -2.624321 -1.789569 7.563937 0.230302 17.849597 0.003589 57 C 3.239585 1.067769 4.272994 -0.039440 28.718810 0.39868651E+03 0.92076269E+04 8.284998 6.785269 0.016636 2.003400 0.999477 27.940576 80.616676 0.612430 0.433046 -1.049800 0.001154 -0.004713 0.009395 0.010574 0.021237 0.004725 -0.008942 0.010439 -0.085209 -0.032448 -0.003674 0.036122 8.908702 7.156270 -2.469879 -1.282077 6.969340 0.115838 12.600495 -0.001453 58 C 2.890604 1.277893 5.584272 -0.125835 28.451532 0.40232170E+03 0.92646782E+04 8.037930 6.668147 0.362353 2.106531 0.999768 28.174699 79.815402 0.641772 0.414446 -1.066885 -0.001109 -0.006496 -0.021376 0.022369 -0.018151 -0.000197 -0.009768 0.005159 -0.021263 -0.019642 -0.003592 0.023234 8.563573 6.743915 -2.281763 -0.792217 6.809217 -0.051087 12.137586 0.000487 59 C 3.434274 0.490574 6.571511 0.098532 25.959040 0.35413593E+03 0.79737769E+04 7.923708 6.508014 -0.049537 2.009615 0.998388 26.411730 76.295062 0.606532 0.448496 -1.036232 0.030260 -0.039890 -0.029117 0.057920 0.033276 -0.008818 0.026312 0.023469 -0.039814 -0.048879 0.005588 0.043290 8.527184 7.179468 -2.760496 -0.478784 7.018952 -0.193992 11.383134 -0.002066 60 C 0.413523 8.351757 2.590152 0.577237 22.296263 0.24902687E+03 0.51712786E+04 7.328370 5.623446 0.003232 2.057451 0.999417 22.724116 64.521458 0.619390 0.476201 -1.013586 0.016355 -0.008488 -0.056424 0.059357 0.063456 0.003265 0.005268 -0.057889 -0.141440 -0.047428 -0.046164 0.093592 8.367514 7.198696 -1.765867 -0.777488 5.624748 -0.198535 12.279099 -0.001577 61 C 3.189945 5.350853 7.941116 0.076558 25.427698 0.34990398E+03 0.78533969E+04 7.739125 6.399022 0.026291 2.021811 0.998995 26.794082 77.229635 0.621853 0.438843 -1.042076 -0.029861 0.002502 0.056280 0.063761 0.043275 -0.008356 0.018624 0.006321 0.066547 -0.059105 0.022595 0.036510 8.213685 9.206005 -0.683061 -0.866840 9.465839 -2.705342 5.969211 0.003541 62 C 3.974218 4.289945 8.323482 -0.091401 27.686731 0.39537259E+03 0.91170483E+04 8.068899 6.731682 0.019550 2.007935 0.998872 28.128207 81.240769 0.617997 0.429805 -1.051197 0.003704 0.006967 0.045430 0.046110 0.004071 -0.000420 0.005267 -0.005411 -0.011060 -0.007119 -0.001340 0.008458 8.530132 9.547370 -0.433770 -0.779681 10.043647 -2.533511 5.999379 0.001798 63 C 3.416886 3.281354 9.042848 -0.052129 28.484290 0.41922851E+03 0.98359813E+04 8.348108 7.037331 -0.127313 1.956666 0.998652 28.559750 83.932264 0.589309 0.442993 -1.040507 -0.000080 0.021996 0.013847 0.025991 0.003847 0.023977 0.035895 -0.006077 0.051769 -0.037818 -0.013311 0.051128 8.834538 10.071515 0.455615 -1.573899 10.155051 -2.391287 6.277049 0.001855 64 C 2.082229 3.353396 9.394971 -0.058398 33.275392 0.45170121E+03 0.10639337E+05 8.914410 7.035716 0.142256 2.050409 0.999415 27.344398 76.731493 0.632771 0.410957 -1.075966 0.023501 0.020909 -0.010367 0.033120 -0.005583 0.011543 0.025087 0.008577 0.016760 -0.030791 0.004237 0.026554 9.999859 10.390226 0.942446 -1.923466 12.785718 -3.611219 6.823633 0.003541 65 C 1.364093 4.464047 9.014765 0.051827 27.474613 0.37273800E+03 0.85147291E+04 8.202740 6.664925 -0.087200 1.980501 0.998975 27.511100 80.478250 0.599958 0.446908 -1.035446 0.036249 0.040267 -0.015952 0.056479 0.032249 0.002717 0.051375 0.022344 0.048960 -0.065326 0.004188 0.061137 8.907388 8.887569 -0.450069 -1.209181 11.346674 -3.316913 6.487919 0.000758 66 C 1.418613 2.218730 10.153222 0.593977 21.268949 0.24515577E+03 0.50682709E+04 7.081493 5.580755 -0.011032 2.057547 0.999308 22.469162 63.544201 0.621890 0.476404 -1.014022 -0.024500 -0.047525 0.031203 0.061907 0.019898 0.061930 0.024011 0.028462 0.170432 -0.054758 -0.044607 0.099365 7.879385 8.213682 0.062216 -1.976378 9.923784 -1.369295 5.500689 -0.001030 67 C 2.589917 4.357699 20.842188 0.480558 23.721349 0.28940362E+03 0.62175570E+04 7.510675 6.022123 -0.057176 2.021134 0.999089 23.890358 68.195819 0.606686 0.469923 -1.020591 0.015018 0.012922 -0.093512 0.095587 -0.018468 0.012854 0.000878 0.179596 -0.204660 -0.069444 -0.057171 0.126615 8.242791 5.133622 0.249255 -0.516959 12.100957 -0.266702 7.493794 0.028900 68 C 0.534463 8.378344 10.062491 0.490615 23.139898 0.28551034E+03 0.61342645E+04 7.491161 6.024943 -0.072994 2.017733 0.999089 24.067851 69.481533 0.597930 0.476777 -1.013408 0.009054 -0.031112 -0.086380 0.092257 -0.071149 0.040714 -0.048427 -0.050120 -0.188818 -0.084400 -0.043366 0.127766 8.301850 9.182244 2.386128 -0.372718 6.753457 1.526305 8.969850 0.020396 69 C 5.084635 7.911784 5.774375 0.023775 29.430388 0.38094841E+03 0.87507419E+04 8.491845 6.664273 -0.094540 1.956388 0.999681 28.383629 83.290262 0.609897 0.437190 -1.041042 -0.023054 0.022339 -0.039650 0.051016 0.021258 0.015125 -0.039279 0.000775 -0.140336 -0.069925 0.020901 0.049024 9.564509 6.757548 -1.865520 0.374199 6.483503 0.710495 15.452474 0.003400 70 C 8.778529 0.068612 6.817781 -0.055646 36.235837 0.45926630E+03 0.10886505E+05 9.523473 7.159840 0.063230 2.026021 0.999499 27.572242 78.178003 0.617318 0.418575 -1.068679 -0.015196 0.020352 -0.021160 0.033059 0.008284 -0.011445 0.008946 0.000527 -0.061343 -0.027554 0.008893 0.018661 11.127053 7.967863 -2.624306 1.789508 7.563886 -0.230262 17.849410 0.003771 71 C 7.860085 1.067769 6.528306 -0.039450 28.718745 0.39868591E+03 0.92076104E+04 8.285002 6.785277 0.016619 2.003396 0.999477 27.940492 80.616448 0.612427 0.433048 -1.049799 0.001152 -0.004713 -0.009396 0.010574 0.021239 -0.004727 0.008942 0.010435 -0.085236 -0.032455 -0.003673 0.036129 8.908701 7.156280 -2.469886 1.282064 6.969345 -0.115835 12.600478 -0.001141 72 C 7.511104 1.277893 5.217028 -0.125830 28.450944 0.40231141E+03 0.92643810E+04 8.037831 6.668070 0.362346 2.106537 0.999768 28.174264 79.813885 0.641775 0.414447 -1.066885 -0.001108 -0.006494 0.021375 0.022367 -0.018147 0.000196 0.009768 0.005155 -0.021253 -0.019638 -0.003590 0.023228 8.563462 6.743842 -2.281746 0.792201 6.809150 0.051085 12.137394 0.000454 73 C 8.054774 0.490574 4.229789 0.098532 25.958850 0.35413266E+03 0.79736915E+04 7.923711 6.508017 -0.049562 2.009609 0.998388 26.411585 76.294797 0.606527 0.448500 -1.036229 0.030258 -0.039890 0.029117 0.057919 0.033283 0.008818 -0.026317 0.023467 -0.039846 -0.048886 0.005585 0.043302 8.527186 7.179482 -2.760509 0.478796 7.018967 0.193983 11.383110 -0.002303 74 C 5.034023 8.351757 8.211148 0.577244 22.296383 0.24902838E+03 0.51713170E+04 7.328404 5.623472 0.003274 2.057462 0.999417 22.724129 64.521510 0.619387 0.476202 -1.013585 0.016354 -0.008487 0.056422 0.059355 0.063464 -0.003274 -0.005265 -0.057890 -0.141485 -0.047442 -0.046165 0.093607 8.367554 7.198725 -1.765875 0.777478 5.624762 0.198545 12.279176 -0.001336 75 C -1.430555 5.350853 2.860184 0.076559 25.427902 0.34990691E+03 0.78534896E+04 7.739196 6.399069 0.026204 2.021784 0.998994 26.794277 77.230664 0.621847 0.438846 -1.042073 -0.029860 0.002502 -0.056285 0.063764 0.043279 0.008361 -0.018630 0.006322 0.066546 -0.059112 0.022597 0.036514 8.213769 9.206098 -0.683057 0.866851 9.465945 2.705380 5.969265 0.003282 76 C -0.646282 4.289945 2.477818 -0.091398 27.686604 0.39536972E+03 0.91169671E+04 8.068882 6.731661 0.019535 2.007933 0.998871 28.128102 81.240444 0.617998 0.429806 -1.051197 0.003706 0.006968 -0.045429 0.046110 0.004072 0.000419 -0.005271 -0.005414 -0.011054 -0.007120 -0.001342 0.008462 8.530120 9.547359 -0.433782 0.779671 10.043641 2.533510 5.999360 0.001466 77 C -1.203614 3.281354 1.758452 -0.052131 28.484343 0.41922908E+03 0.98359989E+04 8.348115 7.037331 -0.127324 1.956662 0.998652 28.559803 83.932462 0.589309 0.442992 -1.040507 -0.000078 0.021996 -0.013847 0.025992 0.003845 -0.023977 -0.035898 -0.006074 0.051775 -0.037821 -0.013310 0.051131 8.834552 10.071526 0.455604 1.573890 10.155086 2.391295 6.277045 0.001504 78 C 6.702729 3.353396 1.406329 -0.058403 33.275653 0.45170448E+03 0.10639438E+05 8.914469 7.035750 0.142238 2.050402 0.999415 27.344514 76.732027 0.632767 0.410958 -1.075965 0.023498 0.020913 0.010373 0.033123 -0.005580 -0.011547 -0.025094 0.008584 0.016768 -0.030798 0.004236 0.026563 9.999939 10.390290 0.942450 1.923474 12.785856 3.611261 6.823671 0.003259 79 C 5.984593 4.464047 1.786535 0.051830 27.474659 0.37273784E+03 0.85147347E+04 8.202780 6.664945 -0.087253 1.980485 0.998975 27.511173 80.478817 0.599953 0.446911 -1.035443 0.036251 0.040264 0.015956 0.056479 0.032253 -0.002718 -0.051377 0.022339 0.048963 -0.065328 0.004186 0.061141 8.907441 8.887632 -0.450066 1.209196 11.346741 3.316937 6.487949 0.000340 80 C 6.039113 2.218730 0.648078 0.593999 21.268958 0.24515567E+03 0.50682673E+04 7.081480 5.580743 -0.011041 2.057543 0.999308 22.469199 63.544258 0.621892 0.476402 -1.014023 -0.024510 -0.047527 -0.031202 0.061912 0.019902 -0.061933 -0.024010 0.028451 0.170446 -0.054765 -0.044605 0.099370 7.879375 8.213663 0.062222 1.976373 9.923784 1.369298 5.500679 -0.001373 81 C -2.030583 4.357699 11.561712 0.480565 23.721318 0.28940337E+03 0.62175406E+04 7.510633 6.022099 -0.057098 2.021161 0.999089 23.890219 68.195007 0.606691 0.469919 -1.020595 0.015023 0.012925 0.093539 0.095615 -0.018467 -0.012858 -0.000880 0.179633 -0.204698 -0.069458 -0.057182 0.126640 8.242735 5.133589 0.249263 0.516955 12.100865 0.266701 7.493752 0.029275 82 C -4.086037 8.378344 0.738809 0.490588 23.140616 0.28552101E+03 0.61345399E+04 7.491252 6.025012 -0.072945 2.017743 0.999089 24.068224 69.482452 0.597934 0.476770 -1.013413 0.009060 -0.031119 0.086403 0.092282 -0.071171 -0.040721 0.048438 -0.050138 -0.188871 -0.084421 -0.043380 0.127801 8.301952 9.182367 2.386165 0.372718 6.753542 -1.526332 8.969949 0.020142 83 C 4.565830 0.664676 16.575675 0.023766 29.431433 0.38096273E+03 0.87511841E+04 8.492098 6.664429 -0.094693 1.956329 0.999680 28.384625 83.294688 0.609884 0.437195 -1.041036 0.023051 -0.022346 -0.039640 0.051010 0.021271 -0.015132 0.039294 0.000788 -0.140356 -0.069947 0.020908 0.049039 9.564813 6.757758 -1.865605 -0.374209 6.483702 -0.710523 15.452979 0.003380 84 C 0.871936 8.507848 17.619081 -0.055639 36.235949 0.45926637E+03 0.10886521E+05 9.523535 7.159867 0.063201 2.026012 0.999499 27.572287 78.178494 0.617313 0.418578 -1.068675 0.015194 -0.020355 -0.021165 0.033063 0.008290 0.011446 -0.008945 0.000529 -0.061364 -0.027561 0.008890 0.018671 11.127137 7.967910 -2.624340 -1.789466 7.563959 0.230195 17.849543 0.003618 85 C 1.790380 7.508691 17.329606 -0.039435 28.718692 0.39868501E+03 0.92075867E+04 8.284991 6.785270 0.016628 2.003398 0.999477 27.940494 80.616506 0.612427 0.433048 -1.049798 -0.001154 0.004714 -0.009397 0.010576 0.021239 0.004726 -0.008944 0.010446 -0.085226 -0.032454 -0.003674 0.036128 8.908683 7.156282 -2.469905 -1.282028 6.969371 0.115796 12.600397 -0.001377 86 C 2.139361 7.298567 16.018328 -0.125831 28.451183 0.40231615E+03 0.92645164E+04 8.037862 6.668102 0.362368 2.106540 0.999768 28.174452 79.814501 0.641775 0.414446 -1.066885 0.001109 0.006498 0.021377 0.022370 -0.018149 -0.000197 -0.009767 0.005165 -0.021270 -0.019640 -0.003593 0.023232 8.563485 6.743887 -2.281778 -0.792189 6.809204 -0.051095 12.137364 0.000563 87 C 1.595691 8.085886 15.031089 0.098540 25.958713 0.35412972E+03 0.79736138E+04 7.923689 6.507992 -0.049559 2.009612 0.998388 26.411569 76.294849 0.606527 0.448501 -1.036228 -0.030263 0.039893 0.029115 0.057922 0.033284 -0.008813 0.026310 0.023472 -0.039835 -0.048879 0.005578 0.043301 8.527163 7.179485 -2.760524 -0.478805 7.018971 -0.193961 11.383032 -0.002019 88 C 4.616442 0.224703 19.012448 0.577250 22.296113 0.24902490E+03 0.51712268E+04 7.328339 5.623425 0.003259 2.057462 0.999417 22.724004 64.521043 0.619391 0.476201 -1.013586 -0.016358 0.008488 0.056425 0.059358 0.063462 0.003269 0.005267 -0.057893 -0.141449 -0.047431 -0.046169 0.093599 8.367478 7.198647 -1.765848 -0.777459 5.624722 -0.198568 12.279064 -0.001544 89 C 1.840020 3.225607 13.661484 0.076560 25.428487 0.34991629E+03 0.78537684E+04 7.739341 6.399169 0.026122 2.021751 0.998994 26.794828 77.233095 0.621839 0.438848 -1.042070 0.029854 -0.002506 -0.056290 0.063766 0.043282 -0.008370 0.018636 0.006305 0.066549 -0.059119 0.022603 0.036516 8.213933 9.206276 -0.683071 -0.866865 9.466152 -2.705455 5.969373 0.003605 90 C 1.055747 4.286515 13.279118 -0.091398 27.686664 0.39536987E+03 0.91169695E+04 8.068884 6.731653 0.019565 2.007941 0.998872 28.128124 81.240447 0.617999 0.429805 -1.051198 -0.003704 -0.006967 -0.045432 0.046112 0.004073 -0.000419 0.005271 -0.005409 -0.011046 -0.007120 -0.001341 0.008460 8.530129 9.547354 -0.433829 -0.779648 10.043681 -2.533524 5.999352 0.001854 91 C 1.613079 5.295106 12.559752 -0.052123 28.484233 0.41922665E+03 0.98359274E+04 8.348098 7.037313 -0.127323 1.956664 0.998652 28.559705 83.932106 0.589310 0.442992 -1.040507 0.000079 -0.022000 -0.013849 0.025996 0.003845 0.023979 0.035896 -0.006073 0.051776 -0.037820 -0.013310 0.051130 8.834538 10.071480 0.455568 -1.573867 10.155104 -2.391304 6.277029 0.001879 92 C 2.947736 5.223064 12.207629 -0.058400 33.275674 0.45170360E+03 0.10639410E+05 8.914463 7.035733 0.142223 2.050398 0.999415 27.344490 76.731877 0.632770 0.410957 -1.075966 -0.023501 -0.020913 0.010370 0.033124 -0.005580 0.011547 0.025091 0.008579 0.016770 -0.030795 0.004234 0.026561 9.999947 10.390241 0.942459 -1.923469 12.785916 -3.611301 6.823685 0.003561 93 C 3.665872 4.112413 12.587835 0.051840 27.474660 0.37273683E+03 0.85147145E+04 8.202811 6.664959 -0.087258 1.980485 0.998974 27.511189 80.479141 0.599949 0.446914 -1.035440 -0.036249 -0.040273 0.015951 0.056483 0.032245 0.002721 0.051384 0.022332 0.048946 -0.065325 0.004180 0.061145 8.907488 8.887625 -0.450053 -1.209197 11.346845 -3.316991 6.487993 0.000796 94 C 3.611352 6.357730 11.449378 0.593988 21.269304 0.24515995E+03 0.50683826E+04 7.081587 5.580814 -0.011029 2.057539 0.999308 22.469444 63.545309 0.621884 0.476406 -1.014020 0.024504 0.047525 -0.031206 0.061910 0.019900 0.061941 0.024018 0.028465 0.170462 -0.054765 -0.044618 0.099383 7.879503 8.213782 0.062232 -1.976409 9.923966 -1.369338 5.500760 -0.001000 95 C 2.440048 4.218761 0.760412 0.480559 23.721276 0.28940268E+03 0.62175291E+04 7.510653 6.022109 -0.057164 2.021140 0.999089 23.890265 68.195410 0.606687 0.469922 -1.020592 -0.015018 -0.012925 0.093513 0.095589 -0.018469 0.012853 0.000880 0.179593 -0.204647 -0.069441 -0.057171 0.126612 8.242763 5.133603 0.249256 -0.516957 12.100905 -0.266701 7.493780 0.028887 96 C 4.495502 0.198116 11.540109 0.490617 23.140060 0.28551281E+03 0.61343296E+04 7.491203 6.024976 -0.072928 2.017749 0.999089 24.067918 69.481752 0.597927 0.476778 -1.013407 -0.009046 0.031116 0.086377 0.092255 -0.071162 0.040712 -0.048423 -0.050134 -0.188824 -0.084398 -0.043379 0.127777 8.301898 9.182287 2.386142 -0.372720 6.753496 1.526329 8.969910 0.020420 97 N 0.294019 0.487143 17.113580 -0.206213 38.043807 0.51210445E+03 0.12341220E+05 9.428324 7.284376 -0.016961 2.011011 0.999576 27.969769 77.215973 0.654107 0.388559 -1.100459 0.050866 -0.072652 -0.080483 0.119763 -0.006519 0.031638 -0.030161 0.012468 0.045703 -0.038106 -0.013765 0.051871 10.787111 8.299469 -3.246132 0.465557 8.291443 0.849158 15.770420 0.013926 98 N -1.485009 3.116686 19.072936 -0.207419 35.307615 0.50660763E+03 0.12170119E+05 8.951663 7.236548 0.085945 2.045158 0.999563 27.874180 76.712011 0.657750 0.387634 -1.101634 -0.069144 0.085835 0.065955 0.128447 0.027183 0.031223 -0.003672 0.033371 -0.048901 -0.042404 -0.008062 0.050466 9.825172 10.694905 -0.889700 0.980253 11.476406 3.674231 7.304207 0.012122 99 N 0.115446 8.089317 6.312280 -0.206207 38.042287 0.51208147E+03 0.12340511E+05 9.428061 7.284203 -0.016857 2.011054 0.999576 27.969055 77.213170 0.654117 0.388558 -1.100462 -0.050854 0.072642 -0.080476 0.119747 -0.006540 -0.031638 0.030161 0.012461 0.045672 -0.038094 -0.013781 0.051875 10.786796 8.299229 -3.246016 -0.465555 8.291208 -0.849112 15.769951 0.013984 100 N 1.894474 5.459774 8.271636 -0.207401 35.305340 0.50657007E+03 0.12168965E+05 8.951257 7.236264 0.086078 2.045219 0.999563 27.872999 76.707427 0.657766 0.387633 -1.101638 0.069138 -0.085827 0.065941 0.128431 0.027185 -0.031219 0.003655 0.033371 -0.048850 -0.042386 -0.008078 0.050464 9.824690 10.694399 -0.889619 -0.980232 11.475789 -3.673998 7.303883 0.012286 101 N 4.735946 8.089317 4.489020 -0.206208 38.042873 0.51209013E+03 0.12340773E+05 9.428143 7.284254 -0.016904 2.011036 0.999576 27.969339 77.214152 0.654116 0.388557 -1.100462 -0.050863 0.072647 0.080483 0.119759 -0.006526 0.031639 -0.030161 0.012462 0.045684 -0.038102 -0.013770 0.051872 10.786895 8.299303 -3.246054 0.465574 8.291283 0.849117 15.770099 0.013900 102 N 6.514974 5.459774 2.529664 -0.207410 35.306424 0.50658802E+03 0.12169512E+05 8.951432 7.236385 0.086032 2.045195 0.999563 27.873574 76.709525 0.657761 0.387632 -1.101638 0.069143 -0.085836 -0.065946 0.128442 0.027186 0.031218 -0.003666 0.033372 -0.048881 -0.042396 -0.008068 0.050465 9.824897 10.694620 -0.889646 0.980245 11.476048 3.674097 7.304023 0.012103 103 N 4.914519 0.487143 15.290320 -0.206225 38.045578 0.51213020E+03 0.12342020E+05 9.428653 7.284586 -0.017095 2.010956 0.999576 27.970581 77.219267 0.654093 0.388562 -1.100455 0.050867 -0.072655 0.080465 0.119754 -0.006506 -0.031640 0.030158 0.012476 0.045764 -0.038111 -0.013762 0.051873 10.787526 8.299742 -3.246263 -0.465551 8.291727 -0.849225 15.771108 0.014020 104 N 3.135491 3.116686 13.330964 -0.207432 35.308997 0.50663090E+03 0.12170835E+05 8.951914 7.236728 0.085821 2.045106 0.999563 27.874902 76.714836 0.657739 0.387636 -1.101632 -0.069135 0.085823 -0.065971 0.128442 0.027182 -0.031238 0.003686 0.033375 -0.048981 -0.042429 -0.008051 0.050480 9.825462 10.695190 -0.889783 -0.980242 11.476784 -3.674370 7.304411 0.012319 105 O -3.593633 8.288291 12.429056 -0.568568 42.206481 0.67001052E+03 0.17047916E+05 9.714379 8.147022 -0.110444 2.012454 0.993302 28.519287 77.569381 0.647991 0.371490 -1.127307 -0.026928 0.024219 0.026661 0.044972 0.034165 -0.036772 0.019894 -0.012050 -0.088554 -0.066303 0.015603 0.050700 10.766095 9.178022 -1.275290 -3.438791 8.203092 3.442811 14.917172 0.034240 106 O 8.246394 0.971713 13.249523 -0.564227 36.755942 0.59727630E+03 0.14755613E+05 8.803281 7.649238 0.154034 2.102518 0.994458 27.964593 74.760929 0.674888 0.367360 -1.131324 0.017782 -0.001803 -0.013481 0.022387 -0.001892 0.019551 -0.013583 -0.001180 -0.243974 -0.085753 0.038912 0.046841 9.429516 11.126742 -2.773962 2.248721 8.152807 -1.565365 9.008999 0.025300 107 O 0.104777 6.114158 21.483786 -0.577145 40.350739 0.66953874E+03 0.16997816E+05 9.365058 8.104941 0.081696 2.071870 0.994241 28.474933 76.842617 0.655743 0.367922 -1.132364 -0.031380 0.017364 -0.005411 0.036270 -0.020767 0.000073 -0.028016 0.088494 0.084574 -0.070564 0.029318 0.041246 10.133786 14.951713 0.213238 3.279937 7.896472 -0.247045 7.553173 0.027312 108 O -1.615105 7.446940 20.963163 -0.573260 41.332204 0.66282816E+03 0.16794078E+05 9.536902 8.073510 0.071550 2.070693 0.994960 28.369832 76.616322 0.655535 0.368770 -1.131109 0.027291 -0.026002 0.015294 0.040679 -0.031434 -0.046162 -0.029784 -0.018351 0.041812 -0.073944 0.025347 0.048597 10.486756 8.891790 -2.851890 -0.296598 15.922352 1.004046 6.646126 0.029548 109 O -2.122625 5.284815 9.371640 -0.474012 35.829691 0.53933102E+03 0.13021410E+05 8.740486 7.334839 0.075628 2.085544 0.995243 27.250260 72.617679 0.678182 0.374074 -1.123363 -0.015208 -0.033413 -0.009838 0.038006 -0.004432 0.000098 -0.045740 -0.009388 -0.184724 -0.079755 0.025502 0.054253 9.545063 7.180594 -0.252755 0.008848 14.300791 -2.632925 7.153804 0.125446 110 O 6.892776 3.066084 9.579457 -0.503301 36.336517 0.54080835E+03 0.13012927E+05 8.703042 7.239382 0.400225 2.192878 0.996274 26.984010 70.838196 0.700460 0.363405 -1.136135 -0.001999 0.036189 -0.018851 0.040853 0.001779 -0.004000 0.030596 -0.000210 -0.226537 -0.083396 0.037734 0.045662 9.700904 7.084414 0.457823 0.606118 15.353371 2.423990 6.664928 0.080724 111 O 0.691912 1.011165 20.350297 -0.500075 39.812333 0.63627648E+03 0.15999224E+05 9.393366 7.971266 -0.200639 1.997009 0.993462 27.814449 75.473858 0.650449 0.374490 -1.123820 -0.025075 -0.017357 -0.017198 0.035011 -0.000352 -0.036892 -0.015666 -0.014746 -0.059158 -0.049625 0.014538 0.035087 10.369487 12.235046 3.179891 -0.967239 9.867909 -2.331021 9.005505 0.069120 112 O 3.922540 8.249697 20.284841 -0.520778 38.373564 0.62241601E+03 0.15546702E+05 9.090474 7.846492 0.142530 2.091775 0.996046 28.134050 75.799007 0.661069 0.370938 -1.127809 0.013419 0.005376 -0.000265 0.014458 -0.008921 0.015400 0.065295 0.011922 -0.214211 -0.105562 0.043721 0.061841 9.859326 13.161761 2.973701 1.756133 8.053540 0.412963 8.362676 0.036017 113 O 4.003098 0.288169 1.627756 -0.568600 42.206851 0.67001807E+03 0.17048206E+05 9.714573 8.147178 -0.110429 2.012450 0.993303 28.519347 77.570499 0.647970 0.371500 -1.127296 0.026939 -0.024223 0.026669 0.044985 0.034111 0.036727 -0.019864 -0.012009 -0.088558 -0.066224 0.015579 0.050645 10.766321 9.178203 -1.275328 3.438864 8.203253 -3.442883 14.917507 0.033727 114 O 1.404071 7.604747 2.448223 -0.564257 36.756812 0.59729376E+03 0.14756185E+05 8.803521 7.649429 0.154067 2.102516 0.994459 27.964846 74.762520 0.674868 0.367368 -1.131316 -0.017794 0.001807 -0.013470 0.022390 -0.001901 -0.019524 0.013557 -0.001184 -0.243813 -0.085689 0.038876 0.046812 9.429787 11.127045 -2.774065 -2.248802 8.153043 1.565435 9.009274 0.024826 115 O 0.304688 2.462302 10.682486 -0.577097 40.348263 0.66948857E+03 0.16996297E+05 9.364924 8.104836 0.081609 2.071853 0.994242 28.473644 76.839672 0.655720 0.367940 -1.132345 0.031390 -0.017341 -0.005425 0.036269 -0.020777 -0.000074 0.027968 0.088320 0.084404 -0.070447 0.029258 0.041189 10.133631 14.951486 0.213233 -3.279873 7.896330 0.247051 7.553078 0.028299 116 O 2.024570 1.129520 10.161863 -0.573202 41.329859 0.66278319E+03 0.16792674E+05 9.536632 8.073306 0.071530 2.070700 0.994959 28.368806 76.613240 0.655534 0.368776 -1.131103 -0.027264 0.026014 0.015285 0.040665 -0.031433 0.046115 0.029773 -0.018305 0.041761 -0.073896 0.025347 0.048549 10.486429 8.891537 -2.851810 0.296590 15.921787 -1.003992 6.645964 0.030183 117 O 2.532090 3.291645 20.172940 -0.474039 35.831230 0.53935865E+03 0.13022257E+05 8.740763 7.335048 0.075692 2.085552 0.995244 27.250813 72.619885 0.678169 0.374076 -1.123361 0.015216 0.033405 -0.009835 0.038002 -0.004431 -0.000100 0.045730 -0.009401 -0.184662 -0.079732 0.025486 0.054246 9.545389 7.180826 -0.252795 -0.008852 14.301338 2.633013 7.154002 0.124966 118 O 2.757689 5.510376 20.380757 -0.503311 36.337258 0.54082083E+03 0.13013324E+05 8.703232 7.239521 0.400227 2.192871 0.996274 26.984145 70.839209 0.700444 0.363411 -1.136128 0.001995 -0.036186 -0.018853 0.040851 0.001778 0.003990 -0.030583 -0.000208 -0.226398 -0.083347 0.037711 0.045636 9.701140 7.084569 0.457813 -0.606130 15.353800 -2.424042 6.665052 0.080247 119 O -0.282447 7.565295 9.548997 -0.500118 39.812494 0.63628013E+03 0.15999382E+05 9.393522 7.971392 -0.200596 1.997013 0.993463 27.814415 75.474593 0.650429 0.374499 -1.123810 0.025076 0.017365 -0.017192 0.035013 -0.000366 0.036861 0.015670 -0.014742 -0.059018 -0.049579 0.014521 0.035058 10.369663 12.235272 3.179955 0.967235 9.868041 2.331050 9.005676 0.069564 120 O 5.727925 0.326763 9.483541 -0.520855 38.375609 0.62245813E+03 0.15548023E+05 9.090787 7.846748 0.142632 2.091787 0.996047 28.134982 75.802254 0.661060 0.370937 -1.127809 -0.013421 -0.005379 -0.000267 0.014461 -0.008911 -0.015407 -0.065275 0.011929 -0.214106 -0.105523 0.043710 0.061813 9.859673 13.162245 2.973830 -1.756173 8.053797 -0.412962 8.362978 0.036308 121 O 8.623598 0.288169 9.173544 -0.568566 42.206404 0.67000859E+03 0.17047875E+05 9.714424 8.147056 -0.110492 2.012439 0.993302 28.519195 77.569444 0.647983 0.371494 -1.127302 0.026926 -0.024219 -0.026665 0.044973 0.034150 -0.036762 0.019887 -0.012037 -0.088552 -0.066283 0.015599 0.050684 10.766151 9.178074 -1.275299 -3.438817 8.203109 3.442811 14.917269 0.034214 122 O -3.216429 7.604747 8.353077 -0.564226 36.755901 0.59727540E+03 0.14755595E+05 8.803312 7.649261 0.154014 2.102511 0.994458 27.964524 74.760935 0.674883 0.367363 -1.131321 -0.017782 0.001802 0.013474 0.022383 -0.001894 0.019545 -0.013575 -0.001181 -0.243940 -0.085739 0.038904 0.046835 9.429552 11.126770 -2.773981 2.248734 8.152840 -1.565384 9.009046 0.025259 123 O 4.925188 2.462302 0.118814 -0.577108 40.349046 0.66950427E+03 0.16996761E+05 9.364935 8.104844 0.081627 2.071857 0.994242 28.474068 76.840452 0.655732 0.367932 -1.132353 0.031383 -0.017351 0.005421 0.036267 -0.020776 0.000076 -0.027989 0.088409 0.084488 -0.070506 0.029285 0.041220 10.133647 14.951503 0.213223 3.279887 7.896352 -0.247050 7.553084 0.027408 124 O 6.645070 1.129520 0.639437 -0.573233 41.331160 0.66280852E+03 0.16793471E+05 9.536800 8.073437 0.071565 2.070702 0.994960 28.369370 76.615049 0.655532 0.368774 -1.131105 -0.027282 0.026005 -0.015284 0.040672 -0.031428 -0.046135 -0.029778 -0.018318 0.041797 -0.073914 0.025339 0.048575 10.486632 8.891691 -2.851847 -0.296594 15.922139 1.004028 6.646066 0.029552 125 O 7.152590 3.291645 12.230960 -0.474015 35.829965 0.53933620E+03 0.13021562E+05 8.740503 7.334853 0.075658 2.085551 0.995243 27.250445 72.618154 0.678185 0.374071 -1.123365 0.015209 0.033408 0.009835 0.038002 -0.004432 0.000093 -0.045749 -0.009385 -0.184761 -0.079772 0.025511 0.054262 9.545081 7.180616 -0.252762 0.008845 14.300819 -2.632926 7.153809 0.125493 126 O -1.862811 5.510376 12.023143 -0.503306 36.336899 0.54081517E+03 0.13013134E+05 8.703101 7.239428 0.400206 2.192869 0.996274 26.984165 70.838747 0.700458 0.363405 -1.136134 0.002002 -0.036189 0.018848 0.040852 0.001779 -0.003999 0.030596 -0.000208 -0.226536 -0.083396 0.037735 0.045660 9.700975 7.084464 0.457820 0.606121 15.353498 2.424003 6.664963 0.080765 127 O 4.338053 7.565295 1.252303 -0.500087 39.812563 0.63628132E+03 0.15999382E+05 9.393416 7.971308 -0.200621 1.997011 0.993462 27.814549 75.474311 0.650445 0.374491 -1.123819 0.025075 0.017358 0.017199 0.035012 -0.000354 -0.036891 -0.015665 -0.014747 -0.059149 -0.049623 0.014539 0.035084 10.369542 12.235114 3.179904 -0.967236 9.867947 -2.331029 9.005565 0.069078 128 O 1.107425 0.326763 1.317759 -0.520771 38.373191 0.62240831E+03 0.15546457E+05 9.090408 7.846438 0.142535 2.091779 0.996046 28.133901 75.798409 0.661073 0.370938 -1.127810 -0.013418 -0.005379 0.000266 0.014458 -0.008919 0.015404 0.065294 0.011928 -0.214205 -0.105561 0.043724 0.061837 9.859251 13.161654 2.973675 1.756123 8.053477 0.412972 8.362621 0.035993 129 O 1.026867 8.288291 19.974844 -0.568615 42.207407 0.67002849E+03 0.17048522E+05 9.714611 8.147202 -0.110434 2.012447 0.993303 28.519594 77.571056 0.647974 0.371497 -1.127300 -0.026941 0.024221 -0.026664 0.044982 0.034132 0.036745 -0.019875 -0.012026 -0.088566 -0.066256 0.015589 0.050667 10.766370 9.178240 -1.275335 3.438885 8.203296 -3.442922 14.917573 0.033742 130 O 3.625894 0.971713 19.154377 -0.564256 36.756761 0.59729293E+03 0.14756147E+05 8.803478 7.649397 0.154061 2.102518 0.994458 27.964814 74.762180 0.674873 0.367365 -1.131319 0.017791 -0.001808 0.013472 0.022389 -0.001898 -0.019530 0.013565 -0.001184 -0.243854 -0.085705 0.038886 0.046819 9.429742 11.126971 -2.774035 -2.248799 8.152992 1.565418 9.009265 0.024864 131 O 4.725277 6.114158 10.920114 -0.577101 40.349274 0.66950822E+03 0.16996866E+05 9.364902 8.104810 0.081686 2.071874 0.994241 28.474253 76.840660 0.655741 0.367926 -1.132359 -0.031389 0.017353 0.005420 0.036274 -0.020768 -0.000076 0.027994 0.088417 0.084490 -0.070509 0.029289 0.041221 10.133609 14.951443 0.213244 -3.279884 7.896317 0.247037 7.553067 0.028323 132 O 3.005395 7.446940 11.440737 -0.573202 41.330599 0.66279594E+03 0.16793048E+05 9.536644 8.073302 0.071560 2.070708 0.994959 28.369183 76.613935 0.655545 0.368768 -1.131111 0.027269 -0.026007 -0.015291 0.040667 -0.031441 0.046151 0.029781 -0.018342 0.041784 -0.073938 0.025357 0.048581 10.486456 8.891539 -2.851823 0.296593 15.921863 -1.004014 6.645967 0.030209 133 O 2.497875 5.284815 1.429660 -0.474029 35.830556 0.53934646E+03 0.13021885E+05 8.740647 7.334959 0.075710 2.085560 0.995244 27.250568 72.618937 0.678174 0.374075 -1.123361 -0.015218 -0.033408 0.009841 0.038007 -0.004432 -0.000101 0.045724 -0.009402 -0.184638 -0.079721 0.025481 0.054240 9.545254 7.180729 -0.252785 -0.008848 14.301112 2.632977 7.153920 0.124922 134 O 2.272276 3.066084 1.221843 -0.503312 36.336949 0.54081572E+03 0.13013170E+05 8.703186 7.239491 0.400234 2.192875 0.996274 26.984025 70.838803 0.700445 0.363411 -1.136128 -0.001994 0.036188 0.018855 0.040854 0.001778 0.003991 -0.030582 -0.000209 -0.226386 -0.083343 0.037709 0.045634 9.701080 7.084529 0.457812 -0.606127 15.353679 -2.424034 6.665032 0.080221 135 O 5.312412 1.011165 12.053603 -0.500111 39.812346 0.63627745E+03 0.15999235E+05 9.393316 7.971228 -0.200566 1.997031 0.993462 27.814518 75.473727 0.650456 0.374486 -1.123824 -0.025080 -0.017352 0.017200 0.035014 -0.000356 0.036886 0.015672 -0.014746 -0.059127 -0.049617 0.014534 0.035083 10.369426 12.234954 3.179863 0.967218 9.867834 2.331011 9.005489 0.069590 136 O -0.697960 8.249697 12.119059 -0.520853 38.375031 0.62244697E+03 0.15547655E+05 9.090640 7.846635 0.142661 2.091803 0.996046 28.134826 75.801307 0.661070 0.370933 -1.127814 0.013416 0.005383 0.000267 0.014458 -0.008917 -0.015399 -0.065265 0.011910 -0.214151 -0.105523 0.043706 0.061817 9.859503 13.161986 2.973755 -1.756147 8.053675 -0.412946 8.362850 0.036321 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.657581 The total net atomic charge of the unit cell is 0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 5868 The rms potential error without charges in kcal/mol is= 4.04294 The rms potential error with partial charges in kcal/mol is= 0.93273 The RRMSE value at monopole order= 0.23071 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.93614 The RRMSE value at monopole order with cloud penetration is= 0.23155 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32058 The RRMSE value at dipole order= 0.07929 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31283 The RRMSE value at dipole order with cloud penetration= 0.07738 ****************************************************** The electron densities and ab initio electrostatic potential were computed in VASP using the PBE functional and projector augmented wave method. See the main text of the journal article for a description of computational details. The atomic charges, dipoles, and quadrupoles were computed with the DDEC6 method as described in (a) T. A. Manz and N. Gabaldon Limas, RSC Adv. 6 (2016) 47771-47801 DOI: 10.1039/c6ra04656h (b) N. Gabaldon Limas and T. A. Manz, RSC Adv. 8 (2018) 2678-2707 DOI: 10.1039/c7ra11829e. For each atom in the material, the electron cloud parameters were fit to the spherically averaged atom-in-material electron density using radial positions for which this density was between 10^-4 and 10^-2 electrons per cubic bohr. The polarizabilities, dispersion coefficients, and quantum Drude oscillator (QDO) parameters were fit using the MCLF method. The magnetic structure of the system was optimized in VASP from the default ferromagnetic initial guess using spin polarization. The atomic spin moments (ASMs) were computed on this optimized magnetic structure using the DDEC6 partition as inputs to the method of T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 7 (2011) 4146-4164 DOI: 10.1021/ct200539n. The RMSE and RRMSE were computed using a uniform grid with Ewald summation.