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-0.127447 C 4.584061 16.974421 9.800162 -0.084948 C 16.808336 17.498783 13.470999 -0.129270 C 16.808328 17.498774 10.708362 -0.083862 N -1.069799 20.911638 10.250246 -0.276675 N 11.154478 15.919937 7.073593 -0.276442 N 5.042363 15.664739 12.984847 -0.275668 N 16.350052 14.085906 10.250246 -0.276434 N 4.125757 19.077584 7.073593 -0.275671 N 10.237906 19.332824 12.984847 -0.276704 N 1.069738 5.336519 4.904097 -0.276685 N 7.181861 10.328220 8.080750 -0.276434 N 13.293976 10.583418 2.169496 -0.275666 N 1.986287 12.162251 4.904097 -0.276431 N 14.210582 7.170573 8.080750 -0.275670 N 8.098433 6.915333 2.169496 -0.276706 O 5.107851 4.984105 7.708863 -0.585019 O -1.902276 19.879027 7.406079 -0.536257 O 4.124094 5.977852 5.964598 -0.538747 O 3.185097 3.255135 5.612562 -0.547010 O 11.219951 12.933428 6.983576 -0.586332 O 10.322020 13.973124 9.389934 -0.537416 O 10.236211 10.925973 6.995093 -0.539478 O 9.297207 11.982468 9.529051 -0.547748 O -1.004316 8.330624 0.461904 -0.585272 O 4.209880 18.644163 13.512673 -0.537036 O 16.348337 9.344332 2.194652 -0.539844 O -2.927083 11.010554 0.012730 -0.547682 O 16.284590 12.514686 7.708863 -0.586339 O 17.182513 15.118496 7.406079 -0.537424 O 17.268337 11.520926 5.964598 -0.539489 O -0.129068 14.243640 5.612562 -0.547762 O 10.172486 4.565358 6.983576 -0.585273 O 4.958228 21.024414 9.389934 -0.537057 O 11.156226 6.572813 6.995093 -0.539844 O 12.095245 5.516335 9.529051 -0.547706 O 4.060316 9.168114 0.461904 -0.585011 O 11.070392 16.353404 13.512673 -0.536266 O 5.044073 8.154418 2.194652 -0.538704 O 5.983080 6.488181 0.012730 -0.547004 O 13.228488 21.264052 7.445480 -0.585014 O 20.238615 6.369130 7.748264 -0.536292 O 14.212245 20.270305 9.189745 -0.538736 O 21.263445 5.494287 9.541781 -0.547014 O 7.116388 13.314729 8.170767 -0.586337 O 8.014319 12.275033 5.764409 -0.537392 O 8.100128 15.322184 8.159250 -0.539486 O 9.039132 14.265689 5.625292 -0.547743 O 19.340655 17.917533 14.692439 -0.585253 O 14.126459 7.603994 1.641670 -0.537057 O 1.988002 16.903825 12.959691 -0.539850 O 15.151280 6.488181 -0.012730 -0.547700 O 2.051749 13.733471 7.445480 -0.586356 O 1.153826 11.129661 7.748264 -0.537387 O 1.068002 14.727231 9.189745 -0.539491 O 18.465407 12.004517 9.541781 -0.547742 O 8.163853 21.682799 8.170767 -0.585278 O 13.378111 5.223743 5.764409 -0.537048 O 7.180113 19.675344 8.159250 -0.539846 O 12.353297 3.233087 5.625292 -0.547702 O 14.276023 17.080043 14.692439 -0.584980 O 7.265947 9.894753 1.641670 -0.536321 O 13.292266 18.093739 12.959691 -0.538703 O 6.241117 11.010554 -0.012730 -0.547037 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 Co 15.889164 21.294330 8.733296 0.867894 96.202909 0.19402070E+04 0.61859272E+05 17.117209 14.412278 0.737747 2.087176 0.994373 47.708977 127.366485 0.478521 0.401466 -1.151043 -0.002223 -0.027838 0.030471 0.041332 0.027837 -0.124666 0.081425 -0.065117 -0.145323 -0.181902 0.060124 0.121778 19.920707 21.593423 1.689327 -0.177726 19.540296 -0.185906 18.628400 2.830493 2 Co 9.777055 14.414872 7.500642 0.869114 96.166113 0.19389102E+04 0.61797489E+05 17.102916 14.399562 0.745280 2.089852 0.994361 47.652236 127.126061 0.479204 0.401026 -1.151547 -0.002141 0.040228 0.008579 0.041189 -0.122659 0.038473 0.004447 0.084628 0.303601 -0.182752 0.060260 0.122491 19.905024 21.576726 -1.002400 -1.372971 19.000645 0.487847 19.137702 2.833173 3 Co 3.664931 16.787112 14.074748 0.868194 96.164934 0.19391078E+04 0.61814080E+05 17.111616 14.407248 0.738020 2.087383 0.994291 47.693286 127.304830 0.478662 0.401413 -1.151106 -0.001918 -0.012345 -0.038872 0.040831 0.093806 0.086010 -0.086563 -0.056887 -0.119601 -0.181606 0.059881 0.121725 19.914596 21.587004 -0.688527 1.554297 18.690118 -0.303083 19.466667 2.832426 4 Co 17.727480 13.703203 8.733296 0.869119 96.166441 0.19389133E+04 0.61797545E+05 17.102899 14.399534 0.745276 2.089855 0.994361 47.651693 127.124121 0.479207 0.401023 -1.151550 0.002139 0.027527 0.030569 0.041192 0.028006 0.125464 -0.081881 -0.064555 -0.144221 -0.182691 0.060151 0.122540 19.905018 21.576714 1.690295 0.181751 19.525957 0.184550 18.612383 2.833189 5 Co 5.503182 20.582652 7.500642 0.868240 96.163107 0.19390664E+04 0.61812421E+05 17.111399 14.407094 0.737975 2.087376 0.994292 47.692785 127.303071 0.478665 0.401413 -1.151107 0.001920 -0.039847 0.008659 0.040822 -0.121452 -0.038249 -0.004863 0.084331 0.303526 -0.181593 0.059805 0.121788 19.914316 21.586754 -1.001721 1.373427 19.009790 -0.487705 19.146403 2.832419 6 Co 11.615344 18.210459 14.074748 0.867988 96.200997 0.19401557E+04 0.61856971E+05 17.116728 14.411889 0.737813 2.087216 0.994369 47.707323 127.359681 0.478539 0.401455 -1.151055 0.002200 0.012412 -0.039368 0.041337 0.094012 -0.086417 0.086437 -0.056682 -0.119586 -0.181940 0.060220 0.121721 19.920122 21.592628 -0.690697 -1.551665 18.695008 0.302085 19.472730 2.830527 7 Co 2.447175 4.953827 6.421047 0.867913 96.202544 0.19401938E+04 0.61858690E+05 17.117114 14.412185 0.737774 2.087188 0.994373 47.708649 127.365070 0.478525 0.401463 -1.151046 0.002245 0.027762 -0.030512 0.041313 0.027864 -0.124749 0.081480 -0.064667 -0.144566 -0.181874 0.060013 0.121861 19.920608 21.593354 1.689357 -0.177705 19.540147 -0.185856 18.628324 2.830511 8 Co 8.559284 11.833285 7.653701 0.869054 96.167256 0.19389430E+04 0.61798970E+05 17.103221 14.399819 0.745211 2.089819 0.994361 47.653411 127.130836 0.479192 0.401033 -1.151538 0.002125 -0.040230 -0.008646 0.041204 -0.122593 0.038457 0.004673 0.084594 0.303956 -0.182773 0.060349 0.122425 19.905376 21.577078 -1.002418 -1.372970 19.001023 0.487895 19.138026 2.833130 9 Co 14.671408 9.461045 1.079595 0.868194 96.164561 0.19390991E+04 0.61813783E+05 17.111627 14.407258 0.738013 2.087379 0.994292 47.693384 127.305392 0.478660 0.401415 -1.151104 0.001937 0.012426 0.038828 0.040813 0.093873 0.086082 -0.086315 -0.056938 -0.120396 -0.181580 0.059769 0.121811 19.914606 21.587047 -0.688574 1.554298 18.690166 -0.303051 19.466604 2.832426 10 Co 0.608859 12.544954 6.421047 0.869032 96.168516 0.19389699E+04 0.61799999E+05 17.103324 14.399887 0.745194 2.089816 0.994361 47.653334 127.130506 0.479193 0.401031 -1.151540 -0.002110 -0.027640 -0.030504 0.041218 0.027967 0.125339 -0.081799 -0.065228 -0.145354 -0.182733 0.060320 0.122413 19.905512 21.577204 1.690292 0.181798 19.526523 0.184620 18.612811 2.833129 11 Co 12.833157 5.665505 7.653701 0.868234 96.163276 0.19390711E+04 0.61812621E+05 17.111431 14.407122 0.737967 2.087373 0.994292 47.692882 127.303472 0.478664 0.401414 -1.151106 -0.001914 0.039847 -0.008687 0.040828 -0.121425 -0.038244 -0.004955 0.084316 0.303671 -0.181602 0.059839 0.121763 19.914354 21.586792 -1.001723 1.373416 19.009837 -0.487726 19.146434 2.832414 12 Co 6.720995 8.037698 1.079595 0.867982 96.200506 0.19401422E+04 0.61856525E+05 17.116774 14.411916 0.737800 2.087206 0.994370 47.707600 127.361019 0.478534 0.401459 -1.151051 -0.002243 -0.012586 0.039271 0.041299 0.094149 -0.086567 0.085903 -0.056792 -0.121293 -0.181880 0.059970 0.121911 19.920183 21.592775 -0.690808 -1.551704 18.695139 0.302024 19.472635 2.830525 13 H 14.953283 21.093016 11.411220 0.127099 0.955324 0.67140615E+01 0.64569388E+02 1.736635 1.614335 -1.380670 2.229005 0.992418 3.895633 11.644240 0.437554 1.455571 -0.670726 -0.031290 -0.001015 -0.021713 0.038099 -0.001145 0.000684 -0.001645 0.023874 0.002120 -0.012541 0.000850 0.011692 1.808123 2.072851 -0.106827 0.442552 1.408516 -0.124300 1.943001 -0.000025 14 H 5.633537 7.940945 5.270680 0.110984 0.997364 0.72970141E+01 0.70881031E+02 1.718864 1.632516 -1.163880 2.323027 0.995312 3.733487 10.826263 0.460384 1.369623 -0.688414 -0.032247 0.013866 -0.019387 0.040099 -0.004204 0.004273 -0.011436 0.007390 -0.027043 -0.016615 0.002454 0.014161 1.768930 2.174245 -0.271394 0.324171 1.571730 -0.153247 1.560816 0.000021 15 H 1.727243 20.573308 12.720556 0.111821 0.976037 0.69689910E+01 0.67172283E+02 1.718660 1.613172 -1.206004 2.307276 0.994141 3.765425 11.010760 0.453799 1.400305 -0.682048 0.025188 -0.007800 0.024770 0.036178 -0.006559 0.000661 -0.000131 0.006420 0.027377 -0.011868 0.002678 0.009190 1.769350 2.155661 -0.072008 0.501127 1.339802 -0.123325 1.812587 -0.000379 16 H 2.145307 20.494556 10.447404 0.123386 0.957803 0.67129110E+01 0.63606660E+02 1.650481 1.548938 -1.042103 2.387192 0.996976 3.524596 9.963474 0.482310 1.340258 -0.694924 0.036621 -0.006397 -0.009600 0.038395 -0.006747 -0.001860 -0.003103 0.021495 0.015686 -0.015884 0.005619 0.010265 1.703086 2.237556 -0.093609 -0.286975 1.343323 0.021528 1.528380 0.000246 17 H 0.375839 20.746532 8.950155 0.089874 1.037348 0.72915634E+01 0.70875284E+02 1.770876 1.634230 -1.166926 2.317564 0.994608 3.806471 11.072385 0.458770 1.373527 -0.687337 0.010706 0.001409 -0.047914 0.049115 -0.000866 -0.006897 0.002811 0.021021 0.041385 -0.017662 0.000145 0.017518 1.846196 1.563177 -0.043885 -0.236880 1.474998 -0.066089 2.500412 -0.000019 18 H 18.393202 20.783300 14.587571 0.119883 1.091251 0.81414384E+01 0.80731660E+02 1.791647 1.701671 -1.001120 2.411714 0.996474 3.567090 10.223101 0.463108 1.333771 -0.697687 0.028430 -0.005944 0.029479 0.041383 -0.001157 0.004607 0.002258 0.026599 0.029477 -0.018482 0.004683 0.013798 1.820372 1.995549 -0.090231 0.473230 1.378445 -0.085832 2.087124 0.000046 19 H 14.494879 21.150770 13.681341 0.099707 1.041209 0.73999851E+01 0.72161970E+02 1.770915 1.643485 -1.158558 2.319843 0.994283 3.804227 11.067160 0.458878 1.368774 -0.688249 -0.037687 -0.001675 0.010485 0.039154 -0.003384 0.000223 -0.001734 0.024518 0.014655 -0.015301 0.004988 0.010314 1.833681 2.411363 -0.083587 -0.369711 1.350406 0.026158 1.739274 -0.000104 20 H -2.226106 19.402610 3.543085 0.115258 1.176873 0.85993620E+01 0.85707734E+02 1.821474 1.699250 -1.043780 2.381014 0.997238 3.526629 9.852562 0.488059 1.259157 -0.713906 -0.014866 0.030513 -0.021403 0.040126 -0.006309 0.004404 -0.005141 -0.012697 0.027955 -0.013823 0.000002 0.013822 1.875505 1.519152 -0.215383 0.102658 2.377272 -0.427215 1.730092 -0.000007 21 H 10.097196 12.272738 0.110627 0.100666 1.167448 0.84956046E+01 0.85126750E+02 1.860393 1.723688 -1.174140 2.308616 0.995460 3.771350 10.857304 0.466101 1.311458 -0.700788 -0.007002 0.000195 0.034691 0.035391 0.001626 0.000081 0.003449 0.021130 0.027550 -0.015754 0.006066 0.009688 1.941489 1.626632 -0.054019 -0.290834 1.378436 0.036364 2.819397 -0.000023 22 H 8.841152 16.834681 6.336031 0.126561 0.957055 0.67287052E+01 0.64737985E+02 1.737775 1.615369 -1.377277 2.229910 0.992465 3.898578 11.651140 0.437759 1.454263 -0.670954 -0.031281 -0.018335 0.011817 0.038135 0.001237 0.000566 -0.004831 0.012916 -0.031049 -0.012484 0.000733 0.011751 1.809331 2.074233 0.436940 -0.128848 1.918384 -0.169445 1.435374 -0.000023 23 H 11.745666 9.343470 5.641962 0.110941 0.998628 0.73101681E+01 0.71060225E+02 1.722164 1.635412 -1.173944 2.318676 0.995144 3.739830 10.858283 0.459249 1.372013 -0.687925 -0.031986 -0.023561 -0.002288 0.039793 0.005920 0.001553 0.010026 0.005117 -0.034601 -0.016677 0.002363 0.014314 1.772461 2.179173 0.417896 0.073197 1.699567 0.081616 1.438642 0.000021 24 H 13.951501 18.228454 6.131447 0.111970 0.974532 0.69551885E+01 0.66999272E+02 1.716296 1.611140 -1.200463 2.309762 0.994185 3.760550 10.989607 0.454314 1.399552 -0.682208 0.025025 0.025505 -0.005785 0.036197 0.003931 0.005354 -0.007255 -0.006020 -0.010575 -0.011854 0.002807 0.009047 1.766812 2.152162 0.468908 -0.187794 1.798638 -0.142775 1.349637 -0.000380 25 H 14.369582 16.299223 7.336217 0.123350 0.958156 0.67186524E+01 0.63706525E+02 1.654338 1.552270 -1.054343 2.382313 0.996870 3.531412 10.002635 0.480309 1.344880 -0.693979 0.036339 -0.005311 0.010427 0.038176 0.001734 0.006744 -0.006377 0.004654 -0.034376 -0.015831 0.005658 0.010172 1.707233 2.243878 -0.202519 0.225421 1.466647 -0.091247 1.411175 0.000246 26 H 12.600126 14.876578 7.866619 0.091052 1.035322 0.72762951E+01 0.70714892E+02 1.771121 1.634473 -1.175594 2.314459 0.994442 3.806669 11.084856 0.457751 1.376818 -0.686683 0.010484 -0.041506 0.022537 0.048380 -0.005586 0.004158 -0.014892 -0.000167 -0.021564 -0.017609 0.000061 0.017549 1.846454 1.563418 -0.183171 0.156478 2.301595 -0.411040 1.674349 -0.000018 27 H 12.281045 19.740341 5.016088 0.120883 1.088825 0.81211599E+01 0.80503329E+02 1.791525 1.701576 -1.008524 2.409607 0.996367 3.562500 10.217729 0.462162 1.336952 -0.697073 0.027891 0.028412 -0.009358 0.040898 0.004490 -0.001259 -0.013395 0.007717 -0.027642 -0.018612 0.004844 0.013768 1.820253 1.995374 0.454824 -0.158426 1.984152 -0.263910 1.481232 0.000046 28 H 8.382731 18.771786 5.150961 0.099837 1.040205 0.73926470E+01 0.72092673E+02 1.771959 1.644332 -1.168755 2.316106 0.994153 3.805758 11.081897 0.457936 1.371546 -0.687709 -0.037484 0.009763 -0.003840 0.038925 0.001832 0.002828 -0.007515 0.008327 -0.034333 -0.015321 0.004951 0.010371 1.834834 2.413167 -0.278782 0.257553 1.620300 -0.181660 1.471035 -0.000105 29 H 9.998218 10.865882 11.734008 0.115144 1.177476 0.86035857E+01 0.85745270E+02 1.820447 1.698347 -1.043026 2.380687 0.997211 3.527948 9.850322 0.488845 1.257201 -0.714309 -0.014846 -0.033688 -0.015838 0.040076 0.007180 0.003301 -0.000656 -0.023159 -0.003438 -0.013932 -0.000271 0.014203 1.874405 1.518352 0.196479 0.135125 2.260483 0.493449 1.844381 -0.000007 30 H 16.209380 2.708820 4.470531 0.100588 1.167624 0.84964549E+01 0.85129089E+02 1.859697 1.723117 -1.178925 2.306431 0.995402 3.771182 10.852965 0.466491 1.310457 -0.700990 -0.006914 0.029814 -0.017599 0.035305 -0.000896 -0.001386 -0.012193 0.005577 -0.018484 -0.015673 0.005990 0.009683 1.940722 1.626115 -0.224703 0.192074 2.426538 -0.641699 1.769512 -0.000023 31 H 2.729046 14.568617 12.561435 0.127656 0.952816 0.66943346E+01 0.64351852E+02 1.735912 1.613777 -1.389831 2.225874 0.992328 3.894235 11.649084 0.436759 1.458851 -0.670145 -0.030920 0.019179 0.009885 0.037704 -0.000154 -0.001327 0.006361 0.015739 -0.023089 -0.012518 0.000686 0.011833 1.807329 2.071865 -0.329395 -0.313429 1.700982 0.293268 1.649139 -0.000025 32 H -0.478604 8.963742 4.241701 0.111612 0.995955 0.72862101E+01 0.70767653E+02 1.719086 1.632754 -1.167881 2.321796 0.995160 3.733484 10.834499 0.459623 1.372054 -0.687936 -0.031892 0.009761 0.021550 0.039709 -0.001617 -0.005770 0.001372 0.024645 0.024876 -0.016616 0.002465 0.014150 1.769169 2.174454 -0.145068 -0.397065 1.431064 0.071915 1.701988 0.000021 33 H 7.839401 13.694551 11.456683 0.111936 0.975080 0.69609130E+01 0.67083578E+02 1.718568 1.613036 -1.208345 2.306443 0.994034 3.764739 11.012480 0.453422 1.401695 -0.681791 0.025020 -0.017616 -0.019286 0.036171 0.002787 -0.006089 0.007199 -0.006056 -0.010639 -0.011884 0.002884 0.009000 1.769274 2.155581 -0.398110 -0.313028 1.587531 0.266440 1.564711 -0.000378 34 H 8.257466 15.702535 12.525064 0.123527 0.957086 0.67091425E+01 0.63586126E+02 1.652334 1.550597 -1.047098 2.385560 0.996969 3.527644 9.985636 0.480893 1.343885 -0.694191 0.036505 0.011604 -0.000587 0.038309 0.005011 -0.004906 0.009727 0.010067 -0.017518 -0.015920 0.005810 0.010110 1.705058 2.240349 0.295741 0.062508 1.502422 0.069514 1.372404 0.000246 35 H 6.488001 16.873204 13.491912 0.091095 1.034037 0.72649888E+01 0.70570448E+02 1.769077 1.632787 -1.170582 2.316712 0.994502 3.802242 11.065607 0.458208 1.376117 -0.686839 0.010612 0.040323 0.024880 0.048554 0.006334 0.002783 0.012026 -0.005029 -0.035756 -0.017490 0.000031 0.017459 1.844219 1.561798 0.226569 0.080212 2.184094 0.476110 1.786766 -0.000018 36 H 6.168959 11.972673 10.705028 0.120803 1.089185 0.81226445E+01 0.80496379E+02 1.789432 1.699787 -1.000548 2.412358 0.996553 3.560385 10.199794 0.463345 1.333899 -0.697691 0.028018 -0.022487 -0.020054 0.041144 -0.003459 -0.003190 0.010972 0.003491 -0.039473 -0.018426 0.004655 0.013771 1.818031 1.992780 -0.363743 -0.313961 1.833253 0.348984 1.628060 0.000046 37 H 20.607040 12.573757 11.476384 0.100413 1.036905 0.73630565E+01 0.71723928E+02 1.767606 1.640617 -1.160683 2.319891 0.994247 3.796583 11.044871 0.458683 1.370842 -0.687876 -0.037405 -0.008326 -0.006511 0.038870 0.001447 -0.002954 0.009189 0.011548 -0.024796 -0.015143 0.004768 0.010375 1.830142 2.406270 0.360898 0.112110 1.661592 0.154806 1.422565 -0.000104 38 H 3.886049 22.227822 15.031593 0.116470 1.173152 0.85693390E+01 0.85367511E+02 1.820936 1.698881 -1.055049 2.377247 0.997148 3.522336 9.850886 0.486801 1.263019 -0.713079 -0.014730 0.002900 0.036303 0.039285 -0.000744 -0.007701 0.006078 -0.013868 0.025102 -0.013903 -0.000288 0.014191 1.874904 1.518846 0.018793 -0.237543 1.521710 -0.066643 2.584154 -0.000006 39 H 3.985096 11.266599 10.573185 0.100531 1.168402 0.85026271E+01 0.85197301E+02 1.859620 1.723025 -1.170299 2.309733 0.995464 3.771557 10.850665 0.466844 1.309367 -0.701211 -0.006852 -0.030203 -0.017001 0.035330 -0.000629 0.001348 0.008942 -0.000167 -0.036260 -0.015844 0.006059 0.009785 1.940647 1.626059 0.278712 0.098572 2.489362 0.605323 1.706519 -0.000023 40 H 18.663377 13.904536 11.411220 0.126566 0.956994 0.67281817E+01 0.64731573E+02 1.737696 1.615303 -1.377178 2.229964 0.992465 3.898391 11.650389 0.437770 1.454258 -0.670956 0.031280 0.001065 -0.021788 0.038135 -0.001108 -0.000787 0.001510 0.023899 0.001906 -0.012484 0.000734 0.011750 1.809243 2.074124 -0.106878 -0.442784 1.409331 0.124419 1.944274 -0.000022 41 H 15.758890 9.557828 5.270680 0.110940 0.998640 0.73102867E+01 0.71061614E+02 1.722171 1.635420 -1.174015 2.318637 0.995142 3.739855 10.858347 0.459251 1.372004 -0.687927 0.031988 -0.013765 -0.019259 0.039795 -0.004303 -0.004350 0.011398 0.007494 -0.027479 -0.016679 0.002366 0.014313 1.772467 2.179177 -0.272336 -0.325307 1.574564 0.153792 1.563660 0.000021 42 H 13.553024 14.424253 12.720556 0.111976 0.974503 0.69549320E+01 0.66996178E+02 1.716264 1.611112 -1.200452 2.309773 0.994185 3.760474 10.989331 0.454317 1.399555 -0.682208 -0.025024 0.007744 0.024981 0.036197 -0.006601 -0.000726 -0.000034 0.006484 0.026939 -0.011853 0.002807 0.009046 1.766778 2.152116 -0.071820 -0.499970 1.338219 0.123034 1.809998 -0.000380 43 H 13.134947 14.502989 10.447404 0.123353 0.958156 0.67186868E+01 0.63707169E+02 1.654362 1.552293 -1.054395 2.382294 0.996867 3.531458 10.002911 0.480295 1.344913 -0.693972 -0.036341 0.006376 -0.009812 0.038179 -0.006708 0.001868 0.003247 0.021319 0.015633 -0.015830 0.005661 0.010169 1.707258 2.243911 -0.093961 0.288101 1.346039 -0.021602 1.531824 0.000246 44 H 14.904406 14.251002 8.950155 0.091052 1.035364 0.72766748E+01 0.70719868E+02 1.771202 1.634540 -1.175764 2.314384 0.994438 3.806835 11.085626 0.457729 1.376859 -0.686674 -0.010485 -0.001233 -0.047213 0.048380 -0.000807 0.006918 -0.002743 0.020881 0.041568 -0.017610 0.000061 0.017549 1.846543 1.563482 -0.043930 0.236889 1.475247 0.066096 2.500900 -0.000018 45 H 15.223476 14.214275 14.587571 0.120874 1.088897 0.81218331E+01 0.80511736E+02 1.791604 1.701647 -1.008620 2.409554 0.996365 3.562651 10.218299 0.462152 1.336952 -0.697072 -0.027890 0.006106 0.029294 0.040906 -0.001156 -0.004522 -0.002387 0.026785 0.029569 -0.018610 0.004839 0.013771 1.820334 1.995467 -0.090219 -0.473135 1.378461 0.085824 2.087076 0.000046 46 H 19.121793 13.846798 13.681341 0.099827 1.040208 0.73926390E+01 0.72092361E+02 1.771942 1.644316 -1.168719 2.316123 0.994153 3.805726 11.081678 0.457946 1.371520 -0.687714 0.037486 0.001560 0.010377 0.038927 -0.003365 -0.000172 0.001870 0.024601 0.014460 -0.015329 0.004954 0.010375 1.834816 2.413144 -0.083654 0.370206 1.351016 -0.026195 1.740288 -0.000104 47 H -0.830080 15.594885 3.543085 0.115145 1.177481 0.86036190E+01 0.85745579E+02 1.820441 1.698342 -1.043078 2.380661 0.997211 3.527947 9.850278 0.488850 1.257188 -0.714312 0.014845 -0.030559 -0.021258 0.040077 -0.006448 -0.004568 0.005428 -0.012616 0.028185 -0.013931 -0.000270 0.014201 1.874399 1.518349 -0.215262 -0.102594 2.375739 0.426897 1.729108 -0.000008 48 H 11.295202 5.225998 0.110627 0.100592 1.167601 0.84962556E+01 0.85126450E+02 1.859660 1.723086 -1.178988 2.306404 0.995400 3.771132 10.852720 0.466500 1.310442 -0.700993 0.006913 -0.000335 0.034620 0.035305 0.001649 0.000085 -0.003302 0.020976 0.027710 -0.015672 0.005991 0.009681 1.940680 1.626086 -0.053987 0.290626 1.378019 -0.036342 2.817935 -0.000023 49 H 6.439078 18.162835 6.336031 0.127690 0.952777 0.66940163E+01 0.64348064E+02 1.735866 1.613739 -1.389801 2.225897 0.992329 3.894143 11.648765 0.436763 1.458851 -0.670145 0.030922 0.018141 0.011662 0.037700 0.001224 -0.000532 0.004774 0.012982 -0.031350 -0.012521 0.000690 0.011831 1.807278 2.071799 0.436112 0.128541 1.916024 0.169074 1.434011 -0.000023 50 H 9.646764 8.155306 5.641962 0.111609 0.995960 0.72862456E+01 0.70768023E+02 1.719086 1.632753 -1.167764 2.321840 0.995160 3.733482 10.834465 0.459626 1.372046 -0.687937 0.031894 0.023542 -0.002324 0.039710 0.005806 -0.001485 -0.010035 0.004887 -0.034392 -0.016614 0.002464 0.014149 1.769170 2.174458 0.416405 -0.072902 1.696537 -0.081358 1.436514 0.000021 51 H 1.328729 16.769060 6.131447 0.111935 0.975076 0.69608851E+01 0.67083186E+02 1.718557 1.613028 -1.208314 2.306453 0.994035 3.764734 11.012425 0.453426 1.401686 -0.681793 -0.025020 -0.025510 -0.005615 0.036170 0.003878 -0.005460 0.007215 -0.006031 -0.010562 -0.011885 0.002883 0.009001 1.769261 2.155557 0.470134 0.188254 1.801151 0.143099 1.351076 -0.000379 52 H 0.910654 18.698300 7.336217 0.123525 0.957106 0.67093279E+01 0.63588314E+02 1.652353 1.550616 -1.047066 2.385572 0.996971 3.527695 9.985810 0.480892 1.343880 -0.694192 -0.036504 0.005295 0.010341 0.038308 0.001741 -0.006791 0.006477 0.004435 -0.034409 -0.015919 0.005811 0.010108 1.705078 2.240373 -0.202005 -0.224864 1.465129 0.091057 1.409732 0.000246 53 H 2.680113 20.120949 7.866619 0.091057 1.034112 0.72656259E+01 0.70578354E+02 1.769180 1.632872 -1.170706 2.316644 0.994500 3.802453 11.066443 0.458190 1.376139 -0.686835 -0.010610 0.041721 0.022473 0.048562 -0.005580 -0.004092 0.014849 -0.000142 -0.021123 -0.017497 0.000035 0.017463 1.844332 1.561881 -0.182771 -0.156124 2.298585 0.410145 1.672529 -0.000018 54 H 2.999177 15.257165 5.016088 0.120803 1.089148 0.81223119E+01 0.80492240E+02 1.789391 1.699753 -1.000454 2.412399 0.996554 3.560329 10.199573 0.463349 1.333900 -0.697691 -0.028026 -0.028609 -0.009449 0.041149 0.004486 0.001401 0.013278 0.007479 -0.027507 -0.018428 0.004660 0.013768 1.817987 1.992726 0.453745 0.158019 1.981539 0.263331 1.479696 0.000046 55 H 6.897493 16.225721 5.150961 0.100414 1.036898 0.73629886E+01 0.71723107E+02 1.767599 1.640610 -1.160667 2.319898 0.994248 3.796568 11.044818 0.458684 1.370844 -0.687876 0.037404 -0.009803 -0.003955 0.038869 0.001834 -0.002731 0.007463 0.008559 -0.033772 -0.015144 0.004768 0.010376 1.830136 2.406264 -0.277535 -0.256489 1.616380 0.180902 1.467762 -0.000104 56 H 5.282043 24.131673 11.734008 0.116468 1.173149 0.85693034E+01 0.85367148E+02 1.820942 1.698885 -1.055012 2.377267 0.997149 3.522327 9.850891 0.486796 1.263030 -0.713076 0.014731 0.032894 -0.015645 0.039291 0.007038 -0.003206 0.000611 -0.023338 -0.003330 -0.013900 -0.000288 0.014187 1.874911 1.518849 0.196322 -0.135048 2.260838 -0.493381 1.845045 -0.000007 57 H 5.183043 14.789947 4.470531 0.100532 1.168403 0.85026250E+01 0.85197184E+02 1.859612 1.723018 -1.170356 2.309706 0.995462 3.771554 10.850612 0.466849 1.309356 -0.701213 0.006854 -0.029823 -0.017656 0.035329 -0.000852 0.001220 0.012359 0.005748 -0.018518 -0.015846 0.006060 0.009786 1.940638 1.626053 -0.224722 -0.192085 2.426445 0.641636 1.769415 -0.000023 58 H 12.551221 20.428943 12.561435 0.127099 0.955345 0.67142463E+01 0.64571614E+02 1.736658 1.614355 -1.380698 2.228986 0.992418 3.895690 11.644453 0.437552 1.455567 -0.670726 0.031290 -0.019310 0.009976 0.038098 -0.000020 0.001334 -0.006448 0.015554 -0.022845 -0.012539 0.000847 0.011692 1.808148 2.072884 -0.329853 0.313798 1.701752 -0.293594 1.649808 -0.000026 59 H 3.534625 8.535023 4.241701 0.110983 0.997366 0.72970369E+01 0.70881330E+02 1.718868 1.632520 -1.163888 2.323027 0.995311 3.733497 10.826309 0.460383 1.369626 -0.688413 0.032248 -0.009855 0.021703 0.040101 -0.001597 0.005780 -0.001464 0.024664 0.024783 -0.016616 0.002452 0.014164 1.768934 2.174249 -0.145041 0.397121 1.430832 -0.071896 1.701722 0.000021 60 H 7.440859 21.303001 11.456683 0.111839 0.976036 0.69690008E+01 0.67172671E+02 1.718687 1.613194 -1.206101 2.307235 0.994141 3.765448 11.010996 0.453785 1.400341 -0.682041 -0.025175 0.017534 -0.019141 0.036161 0.002695 0.006011 -0.007383 -0.006148 -0.010325 -0.011866 0.002670 0.009195 1.769381 2.155708 -0.397999 0.312939 1.587609 -0.266392 1.564826 -0.000378 61 H 7.022800 19.295025 12.525064 0.123383 0.957805 0.67129250E+01 0.63606723E+02 1.650473 1.548932 -1.042090 2.387200 0.996977 3.524579 9.963368 0.482315 1.340244 -0.694927 -0.036622 -0.011512 -0.000741 0.038396 0.004983 0.004914 -0.009600 0.010238 -0.018079 -0.015882 0.005618 0.010264 1.703077 2.237542 0.295330 -0.062420 1.500753 -0.069368 1.370938 0.000246 62 H 8.792270 18.124363 13.491912 0.089868 1.037370 0.72917372E+01 0.70877399E+02 1.770900 1.634249 -1.166925 2.317561 0.994608 3.806514 11.072545 0.458767 1.373526 -0.687338 -0.010703 -0.040789 0.025179 0.049115 0.006408 -0.002698 -0.012106 -0.004818 -0.036124 -0.017662 0.000143 0.017519 1.846222 1.563194 0.227094 -0.080440 2.186857 -0.477078 1.788616 -0.000019 63 H 9.111296 23.024874 10.705028 0.119805 1.091375 0.81423172E+01 0.80739728E+02 1.791498 1.701539 -1.000182 2.412029 0.996489 3.567147 10.222055 0.463233 1.333420 -0.697757 -0.028458 0.022571 -0.019912 0.041422 -0.003413 0.003303 -0.011018 0.003616 -0.039504 -0.018493 0.004687 0.013805 1.820216 1.995371 -0.364661 0.314715 1.835458 -0.349735 1.629819 0.000046 64 H 13.009619 22.423795 11.476384 0.099705 1.041239 0.74002495E+01 0.72165335E+02 1.770961 1.643522 -1.158624 2.319810 0.994282 3.804320 11.067562 0.458868 1.368788 -0.688246 0.037685 0.008241 -0.006692 0.039152 0.001499 0.003043 -0.009347 0.011329 -0.024909 -0.015300 0.004987 0.010313 1.833730 2.411437 0.361992 -0.112476 1.664752 -0.155314 1.425001 -0.000104 65 H 11.394231 12.769756 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0.85126995E+02 1.860392 1.723686 -1.174045 2.308656 0.995463 3.771357 10.857294 0.466103 1.311451 -0.700789 -0.007001 -0.030142 0.017178 0.035393 -0.000884 -0.001367 -0.008816 -0.000109 -0.036177 -0.015755 0.006067 0.009688 1.941489 1.626629 0.278877 -0.098635 2.490647 -0.605778 1.707190 -0.000023 121 H -1.528083 17.498760 7.033131 0.123549 0.966117 0.72194751E+01 0.70097124E+02 1.696664 1.634602 -1.266792 2.279461 0.995462 3.740654 10.924048 0.454529 1.387873 -0.684609 0.000044 0.000186 0.038970 0.038970 -0.004204 0.000026 -0.000176 0.008526 0.042209 -0.013023 -0.001048 0.014071 1.717471 1.489936 -0.031539 -0.000003 1.609153 -0.000023 2.053325 0.000276 122 H -1.528096 17.498744 2.374686 0.108434 1.118187 0.79458271E+01 0.75972814E+02 1.621424 1.528597 -0.769885 2.503008 0.999607 3.161219 8.056549 0.580910 1.102753 -0.754214 -0.000273 -0.000115 -0.038601 0.038602 -0.010863 -0.000171 -0.000042 -0.025736 0.033988 -0.022506 0.011173 0.011333 1.629391 1.236740 -0.005788 0.000005 1.406324 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0.72335385E+01 0.70261018E+02 1.697907 1.635740 -1.261749 2.281395 0.995509 3.743529 10.931100 0.454604 1.387104 -0.684771 -0.000001 0.034441 0.019884 0.039769 0.002196 -0.003803 0.010682 -0.010309 -0.014370 -0.012864 -0.000851 0.013715 1.718748 1.490880 0.015816 -0.027396 1.943842 0.192532 1.721521 0.000276 132 H 13.752295 2.056543 1.187343 0.108993 1.117356 0.79389766E+01 0.75904300E+02 1.622013 1.529058 -0.777210 2.500431 0.999589 3.159372 8.056310 0.580082 1.104370 -0.753805 0.000001 -0.033256 -0.019202 0.038402 0.005511 -0.009545 0.001626 -0.028969 0.025210 -0.022712 0.011221 0.011491 1.630015 1.237048 0.002895 -0.005017 2.036397 0.363551 1.616599 0.000144 133 H 7.640167 5.009914 7.210436 0.113012 0.978545 0.74853247E+01 0.73561928E+02 1.727283 1.677928 -1.327044 2.247804 0.993146 3.889983 11.543161 0.441872 1.410481 -0.679777 0.000001 -0.033854 0.019466 0.039051 0.002946 0.005013 -0.012712 -0.012571 -0.016699 -0.015690 -0.000729 0.016419 1.748732 1.574301 -0.017565 -0.030468 2.054504 -0.378548 1.617392 -0.000136 134 H 7.640145 9.046864 4.879698 0.113793 0.919416 0.63975587E+01 0.59556407E+02 1.577096 1.490550 -0.702124 2.545646 0.999741 3.360424 9.243640 0.505222 1.302296 -0.703899 -0.000112 0.034082 -0.019671 0.039351 0.002188 0.003712 -0.014238 0.003771 -0.036510 -0.021047 0.008610 0.012438 1.623169 1.345216 0.003631 0.006340 1.988254 -0.391626 1.536037 0.000028 135 H 13.752271 12.488873 7.210436 0.113214 0.974008 0.74427795E+01 0.73057494E+02 1.724216 1.675032 -1.329005 2.248206 0.993156 3.881935 11.521665 0.441402 1.413652 -0.679230 -0.000002 0.033806 0.019518 0.039036 0.002941 -0.005092 0.012530 -0.012398 -0.016540 -0.015593 -0.000596 0.016190 1.745601 1.571505 -0.017538 0.030375 2.050651 0.377588 1.614648 -0.000136 136 H 13.752280 8.451907 4.879698 0.114020 0.917989 0.63873634E+01 0.59457549E+02 1.577778 1.491189 -0.705798 2.544535 0.999709 3.361046 9.255086 0.504017 1.305495 -0.703233 -0.000006 -0.033944 -0.019597 0.039195 0.002246 -0.003891 0.014277 0.003533 -0.036506 -0.021109 0.008548 0.012561 1.623878 1.345736 0.003660 -0.006339 1.989204 0.391884 1.536694 0.000028 137 H 1.528001 8.749370 0.733470 0.113015 0.978549 0.74853739E+01 0.73562559E+02 1.727289 1.677935 -1.327010 2.247819 0.993149 3.889994 11.543219 0.441870 1.410483 -0.679777 0.000001 -0.000069 -0.039048 0.039048 -0.005815 -0.000044 -0.000019 0.009413 0.049254 -0.015690 -0.000728 0.016418 1.748738 1.574308 0.035169 -0.000024 1.398844 0.000004 2.273060 -0.000136 138 H 1.528014 8.749387 5.394946 0.113793 0.919416 0.63975465E+01 0.59556163E+02 1.577084 1.490539 -0.702106 2.545653 0.999741 3.360409 9.243537 0.505229 1.302280 -0.703902 0.000111 0.000007 0.039352 0.039352 -0.004309 -0.000039 -0.000031 0.028378 0.037310 -0.021047 0.008610 0.012437 1.623156 1.345206 -0.007306 0.000025 1.309924 0.000007 2.214338 0.000028 139 H 10.696172 21.238243 7.943907 0.113013 0.978542 0.74852986E+01 0.73561610E+02 1.727281 1.677925 -1.327047 2.247803 0.993146 3.889977 11.543140 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1.309921 0.000008 2.214331 0.000028 145 C 15.661253 21.040260 12.043308 -0.168477 36.662907 0.49283688E+03 0.12027069E+05 9.784929 7.557662 -0.194866 1.912181 0.997720 30.704662 91.701705 0.577493 0.434613 -1.046627 -0.003805 -0.016691 0.010962 0.020328 0.012646 0.015873 -0.004350 -0.016809 -0.040609 -0.027382 0.004943 0.022438 11.134639 13.252024 -0.687732 -1.714094 5.470104 -1.162600 14.681790 0.001255 146 C -2.262040 19.860649 6.200096 0.582484 22.666083 0.25436693E+03 0.53089818E+04 7.459683 5.702901 -0.044219 2.041964 0.999586 22.733066 64.659524 0.612059 0.479471 -1.012097 -0.011447 0.052510 0.031955 0.062526 0.066630 -0.027809 -0.041867 0.087516 -0.094551 -0.079268 -0.030459 0.109727 8.613519 5.986742 -2.581948 0.347989 11.673757 1.665568 8.180058 -0.008212 147 C 6.431913 6.385224 6.334667 -0.026281 35.904464 0.47145820E+03 0.11280402E+05 9.531091 7.295651 -0.179721 1.948157 0.998619 27.942626 80.328578 0.604656 0.423366 -1.062671 0.040695 0.013618 -0.009524 0.043957 0.002755 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30.893788 0.43680556E+03 0.10268717E+05 8.496171 6.953060 0.359718 2.099132 0.999591 28.827927 82.540120 0.627745 0.415045 -1.066396 0.012328 0.001680 0.007892 0.014734 -0.012224 0.001779 0.010770 0.005802 -0.022677 -0.018131 0.000504 0.017627 9.254190 11.262930 -0.729166 0.100638 5.036091 0.938585 11.463548 0.002499 200 C 15.094374 14.237619 9.880783 0.105948 27.089840 0.35215256E+03 0.78997329E+04 8.018133 6.404458 0.135320 2.062509 0.999396 26.342725 75.383896 0.625114 0.436782 -1.045522 0.033757 -0.011955 0.035167 0.050192 0.011496 0.015366 -0.003176 -0.085360 -0.017192 -0.047238 0.000146 0.047092 8.881270 10.977965 -0.888141 0.038745 4.904984 0.926219 10.760860 -0.010623 201 C 15.912923 14.141565 13.937601 -0.124404 31.692193 0.44263762E+03 0.10499387E+05 8.787850 7.107545 -0.010516 1.973706 0.999095 29.679397 86.945171 0.603349 0.427979 -1.052299 0.006885 0.020950 -0.019435 0.029394 -0.000319 -0.023118 0.003040 0.001095 0.000111 -0.023004 -0.000630 0.023634 9.542787 11.172501 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210 C 10.148277 5.817917 6.843247 0.592234 22.832271 0.25601626E+03 0.53606452E+04 7.534823 5.746023 -0.144004 2.009389 0.999346 22.869464 65.494879 0.604865 0.483613 -1.008303 0.053811 -0.025340 0.016649 0.061765 0.020937 -0.047751 0.008071 -0.014060 0.275295 -0.079555 -0.026570 0.106125 8.927259 12.267390 -1.901165 2.396369 9.441649 -0.996452 5.072740 -0.002331 211 C 4.942277 22.137078 11.459260 -0.027574 37.320688 0.44967667E+03 0.10602388E+05 9.689252 7.060869 0.089972 2.037574 0.999362 27.323226 77.248103 0.624821 0.415764 -1.070553 -0.013203 0.001368 0.044932 0.046852 0.005473 0.003620 -0.002316 0.009120 -0.029461 -0.011471 -0.000812 0.012283 11.614678 6.565665 1.016876 -3.388905 11.003234 -2.122956 17.275134 0.005576 212 C 3.354899 17.031278 5.991270 0.044325 31.654957 0.41403432E+03 0.95975749E+04 8.773261 6.859242 -0.109852 1.981153 0.999231 26.691828 75.723666 0.620060 0.426135 -1.060097 -0.012414 -0.026172 -0.000500 0.028971 -0.014057 -0.010887 0.002973 0.005355 -0.039252 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18.016581 17.427999 12.791932 -0.026443 35.893571 0.47125591E+03 0.11274411E+05 9.529385 7.294106 -0.177699 1.948877 0.998609 27.937822 80.312040 0.604715 0.423369 -1.062664 -0.040655 -0.001243 -0.017146 0.044140 -0.008850 -0.002194 0.011912 -0.007450 0.012198 -0.013563 -0.003865 0.017428 11.464160 17.112067 -0.366507 3.044877 5.318553 0.181951 11.961861 0.005196 268 C 13.565536 11.768259 2.831741 0.200593 30.695147 0.38318702E+03 0.87813921E+04 8.870826 6.797685 -0.338285 1.919708 0.999116 26.021811 75.321849 0.591032 0.452212 -1.036246 0.002746 -0.046673 -0.020395 0.051009 0.021131 0.016631 0.006198 -0.021733 0.024153 -0.031184 0.001489 0.029695 10.161605 12.365658 1.864325 0.396616 10.112938 4.200612 8.006218 -0.000276 269 C 18.000807 17.388621 11.391671 -0.101537 30.576608 0.46870659E+03 0.11301298E+05 8.689143 7.396100 -0.154973 1.927898 0.998350 30.041235 89.330308 0.580421 0.437659 -1.044269 -0.026402 -0.011841 0.009116 0.030338 -0.010432 -0.022589 0.009956 -0.022068 -0.026380 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0.35280650E+03 0.79180514E+04 8.025592 6.410326 0.130512 2.060631 0.999360 26.368531 75.474427 0.624841 0.436772 -1.045531 0.033107 0.036092 0.006821 0.049449 0.008084 0.017343 -0.024218 -0.050098 0.089670 -0.047525 0.000180 0.047346 8.889632 10.990184 0.477286 -0.751312 8.500792 3.000959 7.177919 -0.010609 276 C 12.856829 13.748946 4.061364 -0.124673 31.712986 0.44302895E+03 0.10511136E+05 8.792364 7.111875 -0.012090 1.973012 0.999121 29.692874 86.998781 0.603005 0.428122 -1.052197 0.006791 -0.027014 0.008220 0.029042 -0.019550 -0.011596 0.001967 0.003810 0.007441 -0.022648 -0.000680 0.023328 9.547229 11.176942 1.703994 0.110011 10.499765 3.717026 6.964981 -0.000951 277 C 15.165382 13.381471 3.600975 -0.067457 31.486625 0.43023596E+03 0.10140456E+05 8.819491 7.030614 0.009603 1.988516 0.998784 29.033779 84.988203 0.603176 0.430835 -1.049775 -0.025477 -0.016187 0.019480 0.035924 -0.002245 0.007351 -0.002723 0.027617 0.008209 -0.015633 -0.001098 0.016732 9.753817 11.167419 0.757237 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19.506190 9.893907 9.746516 -0.027297 37.368479 0.45027857E+03 0.10621659E+05 9.702956 7.069704 0.086010 2.035905 0.999399 27.342878 77.358504 0.623796 0.416248 -1.070088 0.013317 -0.037864 0.023847 0.046688 0.000353 -0.006785 0.005813 0.015592 -0.009931 -0.011750 -0.000864 0.012614 11.632418 6.575012 -3.449907 0.815585 17.575843 -1.659619 10.746399 0.005575 287 C 2.757143 12.076411 2.590786 0.044627 31.671536 0.41427043E+03 0.96045057E+04 8.776307 6.861212 -0.110961 1.980648 0.999256 26.700764 75.757061 0.619963 0.426137 -1.060086 0.011979 -0.012338 -0.022055 0.027967 -0.002123 0.017568 0.005343 0.021459 0.009615 -0.017495 -0.006580 0.024075 9.856119 12.022413 -0.653069 1.942417 4.645538 0.712628 12.900406 0.002442 288 C 4.068197 11.909475 3.054206 -0.075664 30.607765 0.42772351E+03 0.10056789E+05 8.644849 7.018485 0.056290 2.008003 0.999073 28.772559 83.856885 0.603191 0.431872 -1.050157 -0.009806 -0.011241 0.004625 0.015618 -0.003827 -0.011915 0.009766 -0.065722 -0.037657 -0.033430 -0.008021 0.041450 9.428572 12.187762 -0.483850 0.910780 4.832619 0.957912 11.265336 -0.010078 289 C 4.317576 11.868270 4.384000 -0.142759 30.893532 0.43680214E+03 0.10268610E+05 8.496123 6.953036 0.359730 2.099140 0.999591 28.827701 82.539202 0.627746 0.415045 -1.066396 -0.012327 -0.001678 -0.007893 0.014733 -0.012226 0.001776 0.010773 0.005794 -0.022671 -0.018132 0.000501 0.017631 9.254129 11.262855 -0.729164 0.100644 5.036072 0.938578 11.463461 0.002493 290 C 3.241965 12.010538 5.273560 0.105971 27.089078 0.35214057E+03 0.78993833E+04 8.017942 6.404317 0.135427 2.062546 0.999397 26.342161 75.381479 0.625127 0.436778 -1.045526 -0.033753 0.011958 -0.035167 0.050190 0.011501 0.015371 -0.003174 -0.085386 -0.017223 -0.047250 0.000139 0.047111 8.881049 10.977685 -0.888120 0.038771 4.904873 0.926183 10.760587 -0.010562 291 C 2.423416 12.106592 1.216742 -0.124399 31.692005 0.44263497E+03 0.10499307E+05 8.787811 7.107521 -0.010511 1.973709 0.999095 29.679293 86.944742 0.603350 0.427978 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5.625292 -0.547743 40.025951 0.62247379E+03 0.15559323E+05 9.381334 7.818408 0.100732 2.073113 0.996915 28.375168 76.650033 0.665410 0.368254 -1.129073 -0.011875 -0.012446 -0.004055 0.017674 -0.003739 0.004289 0.056078 0.044600 -0.126594 -0.081663 0.037943 0.043719 10.614141 9.033420 2.754064 3.397604 10.985583 4.207152 11.823422 0.043168 393 O 19.340655 17.917533 14.692439 -0.585253 43.586800 0.69339703E+03 0.17788868E+05 9.923301 8.248295 0.078165 2.051662 0.996546 29.232728 79.748857 0.648877 0.367941 -1.130402 -0.008629 -0.010592 -0.016839 0.021684 0.046469 -0.007915 -0.007936 -0.142224 0.128737 -0.106595 0.039115 0.067480 11.456909 9.859902 0.591230 4.394812 7.565882 3.172574 16.944942 0.027974 394 O 14.126459 7.603994 1.641670 -0.537057 37.171248 0.59973545E+03 0.14827747E+05 8.857721 7.627335 0.212395 2.114106 0.997671 27.896772 74.545077 0.681041 0.363762 -1.134406 0.006833 -0.012928 -0.011837 0.018813 -0.025746 0.053357 0.030926 -0.010970 -0.068095 -0.080300 0.033319 0.046981 9.494071 6.717014 -0.525562 -0.707067 14.349788 0.229538 7.415411 0.044100 395 O 1.988002 16.903825 12.959691 -0.539850 37.178869 0.58739872E+03 0.14428847E+05 8.851358 7.521398 0.272452 2.143704 0.995757 27.572936 73.132427 0.690418 0.361156 -1.137913 -0.011695 0.012108 0.009152 0.019161 -0.018737 -0.033375 -0.019811 -0.002255 -0.122201 -0.063480 0.022746 0.040734 9.958736 14.869690 -3.158973 -0.023244 7.209057 0.964854 7.797460 0.044171 396 O 15.151280 6.488181 -0.012730 -0.547700 40.032641 0.62260584E+03 0.15563690E+05 9.382586 7.819550 0.099053 2.072598 0.996965 28.377147 76.661876 0.665312 0.368283 -1.129033 -0.011736 0.003007 0.012422 0.017352 0.005828 0.001309 -0.010429 0.123921 0.111191 -0.081691 0.037874 0.043816 10.615366 9.033730 1.565417 -4.082981 7.971932 -2.466798 14.840434 0.043155 397 O 2.051749 13.733471 7.445480 -0.586356 43.726031 0.69609498E+03 0.17877810E+05 9.949732 8.268812 0.066531 2.047556 0.996430 29.277582 79.950104 0.647457 0.368340 -1.129945 0.008399 0.008835 0.017060 0.020968 -0.030162 0.036483 -0.007477 -0.143154 0.122965 -0.106220 0.038346 0.067874 11.489624 9.891220 3.525202 2.719803 11.886865 5.664684 12.690787 0.028050 398 O 1.153826 11.129661 7.748264 -0.537387 37.204885 0.60039584E+03 0.14848674E+05 8.864710 7.632846 0.212907 2.114091 0.997584 27.906586 74.591308 0.680596 0.363887 -1.134269 -0.007153 0.004025 0.017044 0.018918 0.058900 0.004416 -0.001350 0.046744 0.101972 -0.080476 0.033456 0.047020 9.502087 6.722279 -0.349845 -0.809464 8.959478 -2.892402 12.824504 0.044230 399 O 1.068002 14.727231 9.189745 -0.539491 37.152422 0.58686251E+03 0.14411792E+05 8.846094 7.517201 0.274119 2.144317 0.995792 27.562692 73.085592 0.690744 0.361083 -1.138017 0.012257 -0.001965 -0.015276 0.019684 -0.019442 -0.033066 -0.036730 0.028142 -0.032060 -0.063398 0.022233 0.041165 9.952539 14.858973 1.557127 -2.746397 6.810639 0.737261 8.188005 0.044193 400 O 18.465407 12.004517 9.541781 -0.547742 40.025449 0.62246586E+03 0.15559073E+05 9.381276 7.818378 0.100640 2.073093 0.996913 28.374871 76.649066 0.665409 0.368255 -1.129072 0.011865 -0.009736 -0.008744 0.017664 -0.001854 0.005372 0.045780 0.026773 -0.180108 -0.081668 0.037947 0.043721 10.614060 9.033371 -4.319393 -0.686263 15.257319 1.740724 7.551490 0.043169 401 O 8.163853 21.682799 8.170767 -0.585278 43.587385 0.69340802E+03 0.17789206E+05 9.923339 8.248321 0.078293 2.051691 0.996547 29.233074 79.749724 0.648881 0.367937 -1.130406 0.008638 -0.019876 -0.000762 0.021685 -0.016387 -0.044215 -0.001042 -0.130312 0.164588 -0.106620 0.039114 0.067506 11.456949 9.859941 -4.101642 1.685391 17.347771 -2.474989 7.163136 0.027964 402 O 13.378111 5.223743 5.764409 -0.537048 37.169823 0.59970724E+03 0.14826857E+05 8.857462 7.627129 0.212448 2.114135 0.997671 27.896221 74.542821 0.681055 0.363759 -1.134409 -0.006845 -0.016724 -0.005270 0.018823 -0.033335 0.048970 0.032584 -0.008105 -0.059479 -0.080296 0.033321 0.046975 9.493781 6.716819 0.875085 0.101617 9.347560 3.117364 12.416965 0.044109 403 O 7.180113 19.675344 8.159250 -0.539846 37.178992 0.58740050E+03 0.14428910E+05 8.851400 7.521429 0.272374 2.143681 0.995758 27.572958 73.132670 0.690413 0.361158 -1.137911 0.011699 0.013986 0.005905 0.019166 0.038274 -0.000453 0.017050 0.061533 0.069287 -0.063471 0.022736 0.040735 9.958784 14.869762 1.599666 2.724131 8.486003 0.227646 6.520587 0.044171 404 O 12.353297 3.233087 5.625292 -0.547702 40.031341 0.62258107E+03 0.15562898E+05 9.382347 7.819365 0.099178 2.072646 0.996965 28.376714 76.659995 0.665324 0.368280 -1.129037 0.011737 0.012264 -0.003608 0.017355 -0.004035 -0.004376 -0.056125 0.044778 -0.126233 -0.081697 0.037884 0.043814 10.615083 9.033496 2.753179 -3.397084 10.986703 -4.207430 11.825050 0.043161 405 O 14.276023 17.080043 14.692439 -0.584980 43.592073 0.69349978E+03 0.17792204E+05 9.924123 8.249069 0.078678 2.051669 0.996606 29.235076 79.757439 0.648825 0.367955 -1.130388 0.007835 0.010790 -0.017044 0.021640 0.046062 0.008351 0.007343 -0.141857 0.129121 -0.106328 0.039517 0.066811 11.457772 9.861558 0.591382 -4.395850 7.566318 -3.172328 16.945440 0.028035 406 O 7.265947 9.894753 1.641670 -0.536321 37.131038 0.59890898E+03 0.14801795E+05 8.850514 7.621461 0.211550 2.114194 0.997640 27.880395 74.480626 0.681405 0.363703 -1.134483 -0.007211 0.013222 -0.012069 0.019300 -0.025742 -0.053647 -0.031319 -0.011334 -0.069483 -0.080928 0.033838 0.047090 9.486012 6.712010 -0.525970 0.706424 14.336915 -0.230158 7.409111 0.044211 407 O 13.292266 18.093739 12.959691 -0.538703 37.130796 0.58645810E+03 0.14399480E+05 8.842731 7.514586 0.276461 2.145085 0.995783 27.556261 73.064181 0.690863 0.361081 -1.138011 0.013127 -0.012611 0.009790 0.020669 -0.019146 0.033944 0.019067 -0.001451 -0.124267 -0.064003 0.022131 0.041872 9.948418 14.853279 -3.155848 0.024711 7.202617 -0.963717 7.789358 0.044176 408 O 6.241117 11.010554 -0.012730 -0.547037 40.021390 0.62236941E+03 0.15556601E+05 9.381818 7.818827 0.099289 2.072580 0.996927 28.371700 76.649064 0.665232 0.368355 -1.128957 0.012148 -0.002931 0.013147 0.018139 0.006135 -0.000944 0.010230 0.124250 0.112301 -0.082026 0.038280 0.043746 10.614622 9.033812 1.565592 4.083563 7.970885 2.466848 14.839168 0.043149 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 35.998624 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= 105220 The rms potential error without charges in kcal/mol is= 2.08821 The rms potential error with partial charges in kcal/mol is= 0.33033 The RRMSE value at monopole order= 0.15819 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.32887 The RRMSE value at monopole order with cloud penetration is= 0.15749 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.22317 The RRMSE value at dipole order= 0.10687 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.19884 The RRMSE value at dipole order with cloud penetration= 0.09522 ****************************************************** 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.