158 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.903000 0.000000 0.000000 }, { 6.951448 13.846513 0.000000 }, { 6.951385 0.000059 14.394502 }] Ni 8.715854 4.178632 7.553659 0.815373 Ni 12.138500 4.178629 6.840843 0.815576 Ni 8.662776 11.101859 0.356408 0.815243 Ni 26.094526 11.101915 14.038094 0.815941 H 10.288146 5.785100 6.526467 0.439288 H 8.173515 8.152841 3.454680 0.121508 H 18.146140 8.764854 2.858748 0.137803 H 19.397398 6.098027 5.648403 0.126107 H 19.672665 4.716154 7.821972 0.088889 H 17.733195 3.691515 8.512908 0.129988 H 5.684867 0.268657 8.561850 0.135567 H 7.671607 1.362529 7.934250 0.105912 H 18.912144 0.185598 13.263094 0.095430 H 18.102998 1.550857 11.555906 0.142404 H 24.392692 12.107430 9.468703 0.136921 H 11.348889 10.913867 11.118313 0.092581 H 10.566195 5.785105 7.868035 0.439399 H 12.680808 8.152872 10.939822 0.121726 H 16.611179 8.764890 11.535754 0.137527 H 15.359942 6.098040 8.746099 0.125948 H 15.084685 4.716149 6.572530 0.088832 H 17.024163 3.691504 5.881594 0.130568 H 15.169516 0.268646 5.832652 0.135884 H 13.182768 1.362523 6.460252 0.105618 H 1.942239 0.185548 1.131408 0.095246 H 2.751375 1.550821 2.838596 0.142252 H 10.364602 12.107411 4.925799 0.135475 H 9.505414 10.913835 3.276189 0.093764 H 14.041873 12.708386 13.723718 0.439374 H 9.205087 1.229614 10.651931 0.121331 H 13.135467 1.841627 10.055999 0.138335 H 18.835633 13.021313 12.845654 0.125497 H 11.608956 11.639381 0.624721 0.089676 H 13.548423 10.614742 1.315657 0.130004 H 11.693775 7.191884 1.364599 0.135917 H 9.707038 8.285756 0.736999 0.105610 H 12.369424 7.108825 6.065843 0.095390 H 13.178587 8.474084 4.358655 0.142350 H 13.840399 5.184144 2.271452 0.136115 H 12.981185 3.990581 3.921062 0.093648 H 6.812417 12.708332 0.670784 0.439397 H 11.649289 1.229586 3.742571 0.120583 H 7.718904 1.841604 4.338503 0.137779 H 15.921654 13.021267 1.548848 0.125715 H 23.148341 11.639435 13.769781 0.088973 H 21.208882 10.614790 13.078845 0.130692 H 23.063556 7.191932 13.029903 0.135564 H 11.147285 8.285809 13.657503 0.105094 H 8.484908 7.108834 8.328659 0.094805 H 21.578734 8.474107 10.035847 0.141717 H 20.916947 5.184184 12.123050 0.135704 H 7.873170 3.990608 10.473440 0.093957 C 8.084527 6.311263 5.513094 0.590652 C 6.955607 6.998047 4.735791 0.007009 C 7.286503 7.958991 3.656204 -0.153055 C 6.300784 8.546080 2.973904 0.003279 C 18.832946 8.324537 3.304978 -0.191125 C 18.572955 7.421749 4.332745 0.128173 C 19.607336 6.737734 5.006408 -0.183661 C 6.574678 9.487638 1.842496 0.614426 C 5.782179 3.805055 8.000464 0.095294 C 18.510375 3.193040 8.409268 -0.201810 C 18.506207 1.957932 8.633822 0.138254 C 5.707110 1.190835 8.443815 -0.199796 C 6.893036 1.858235 8.052284 0.110748 C 25.554953 13.633328 12.482912 0.124012 C 18.112734 0.625909 11.460902 -0.190249 C 17.674801 0.055429 10.378436 0.130750 C 24.691599 12.525598 10.243128 -0.196051 C 25.186541 11.833276 11.239227 0.104502 C 12.769811 6.311277 8.881408 0.590512 C 13.898726 6.998067 9.658711 0.007183 C 13.567822 7.959020 10.738298 -0.152814 C 14.553537 8.546115 11.420598 0.002113 C 15.924376 8.324569 11.089524 -0.190333 C 16.184374 7.421772 10.061757 0.127853 C 15.149999 6.737752 9.388094 -0.183919 C 14.279635 9.487682 12.552006 0.614538 C 15.072177 3.805048 6.394038 0.095567 C 16.246986 3.193030 5.985234 -0.201531 C 16.251163 1.957921 5.760680 0.137807 C 15.147266 1.190825 5.950687 -0.200423 C 13.961335 1.858228 6.342218 0.111251 C 9.202329 13.633285 1.911590 0.125210 C 2.741646 0.625874 2.933600 -0.191385 C 3.179584 0.055403 4.016066 0.130984 C 10.065692 12.525573 4.151374 -0.194399 C 9.570756 11.833243 3.155275 0.102226 C 16.245504 13.234549 12.710345 0.591395 C 10.422983 0.074820 11.933042 0.006096 C 10.092097 1.035764 10.853455 -0.152188 C 11.077823 1.622853 10.171155 0.001660 C 12.448657 1.401310 10.502229 -0.190631 C 12.708638 0.498522 11.529996 0.127037 C 18.625700 13.661020 12.203659 -0.182135 C 10.803939 2.564411 9.039747 0.615223 C 11.596446 10.728282 0.803213 0.094249 C 12.771248 10.116267 1.212017 -0.200887 C 12.775422 8.881159 1.436571 0.137887 C 11.671528 8.114062 1.246564 -0.200438 C 10.485603 8.781462 0.855033 0.111809 C 12.678078 6.710042 5.285661 0.124603 C 13.168859 7.549136 4.263651 -0.190397 C 13.606814 6.978656 3.181185 0.131078 C 13.541477 5.602312 3.045877 -0.194486 C 13.046524 4.909990 4.041976 0.102900 C 18.511781 13.234504 1.684157 0.589925 C 10.431401 0.074781 2.461460 0.006283 C 10.762280 1.035734 3.541047 -0.150433 C 9.776550 1.622829 4.223347 0.002034 C 8.405717 1.401283 3.892273 -0.190307 C 8.145743 0.498486 2.864506 0.127145 C 16.131582 13.660979 2.190843 -0.182790 C 10.050426 2.564396 5.354755 0.613677 C 23.160859 10.728334 13.591289 0.095308 C 21.986061 10.116316 13.182485 -0.200996 C 21.981896 8.881207 12.957931 0.136921 C 23.085796 8.114111 13.147938 -0.200124 C 24.271716 8.781514 13.539469 0.113532 C 8.176256 6.710058 9.108841 0.124842 C 21.588469 7.549160 10.130851 -0.190266 C 21.150518 6.978689 11.213317 0.132742 C 21.215866 5.602346 11.348625 -0.195633 C 7.807824 4.910016 10.352526 0.102011 S 16.965754 1.058188 9.076309 -0.097461 S 3.888623 1.058172 5.318193 -0.096986 S 14.315874 7.981415 1.879058 -0.097758 S 20.441451 7.981458 12.515444 -0.097844 Br 16.764450 7.125435 4.801142 -0.108308 Br 17.992881 7.125455 9.593360 -0.108076 Br 14.517138 0.202208 11.998393 -0.108254 Br 6.337246 0.202169 2.396109 -0.108132 N 25.603620 12.312370 12.399424 -0.213640 N 6.930571 3.143191 7.853640 -0.189594 N 9.153673 12.312328 1.995078 -0.212634 N 13.923790 3.143185 6.540862 -0.190370 N 12.629423 5.389084 5.202173 -0.214334 N 10.448061 10.066418 0.656389 -0.190553 N 8.224921 5.389101 9.192329 -0.212453 N 24.309248 10.066471 13.738113 -0.191906 O 7.666043 5.466629 6.356612 -0.585176 O 9.244037 6.693426 5.369149 -0.577493 O 7.785630 9.811646 1.678399 -0.581644 O 5.613985 9.891954 1.209138 -0.531051 O 13.188301 5.466636 8.037890 -0.584656 O 11.610298 6.693441 9.025353 -0.577378 O 13.068682 9.811691 12.716103 -0.582724 O 15.240326 9.892003 13.185364 -0.530160 O 16.663981 12.389915 13.553863 -0.586005 O 15.085994 13.616712 12.566400 -0.576852 O 9.592988 2.888419 8.875650 -0.582350 O 11.764640 2.968727 8.406389 -0.530907 O 18.093311 12.389863 0.840639 -0.584645 O 19.671289 13.616668 1.828102 -0.577217 O 11.261375 2.888405 5.518852 -0.582155 O 9.089722 2.968717 5.988113 -0.530277 O 10.427173 5.281090 7.197251 -0.829545 O 6.951454 12.204317 0.000000 -0.829897 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 Ni 8.715854 4.178632 7.553659 0.815373 91.869643 0.15931245E+04 0.48145564E+05 16.402228 12.854836 0.864826 2.174464 0.991246 44.355169 113.691858 0.521057 0.388969 -1.165133 0.065937 -0.016745 -0.073057 0.099827 -0.002936 0.025563 -0.039696 0.001221 0.000611 -0.046001 -0.002519 0.048519 20.676279 21.795106 -1.784938 -1.776040 18.887030 0.760444 21.346701 1.783716 2 Ni 12.138500 4.178629 6.840843 0.815576 91.824360 0.15921328E+04 0.48108375E+05 16.397765 12.851457 0.851867 2.171198 0.991228 44.342088 113.651879 0.521084 0.389006 -1.165098 -0.065817 -0.016746 0.071984 0.098965 0.002736 0.024860 0.039279 0.001606 0.000209 -0.045455 -0.002160 0.047615 20.670619 21.789906 1.785920 -1.772599 18.882900 -0.762539 21.339051 1.782871 3 Ni 8.662776 11.101859 0.356408 0.815243 91.889466 0.15935630E+04 0.48160420E+05 16.402091 12.854962 0.864649 2.174578 0.991253 44.351980 113.672387 0.521172 0.388869 -1.165249 -0.065877 -0.016319 -0.072586 0.099372 0.002810 -0.025518 -0.039136 0.002777 -0.000288 -0.045815 -0.001959 0.047774 20.675989 21.798230 1.784349 1.774075 18.886603 0.758846 21.343134 1.785369 4 Ni 26.094526 11.101915 14.038094 0.815941 91.875703 0.15931937E+04 0.48141227E+05 16.394367 12.848652 0.867407 2.175691 0.991206 44.324939 113.553215 0.521651 0.388578 -1.165594 0.065701 -0.016630 0.072205 0.099029 -0.002618 -0.025404 0.039648 0.002422 -0.000049 -0.046219 -0.001860 0.048080 20.666820 21.782793 -1.786624 1.773251 18.881031 -0.764559 21.336637 1.785390 5 H 10.288146 5.785100 6.526467 0.439288 0.369444 0.21738890E+01 0.16337458E+02 1.070048 1.038214 -1.381452 2.405536 0.998187 2.504915 7.428407 0.438320 1.859378 -0.609002 0.002968 0.001301 -0.007633 0.008292 0.006804 -0.002802 0.008205 -0.009862 0.000830 -0.012174 0.000197 0.011977 1.099842 1.059349 -0.070884 0.114992 0.986752 -0.154164 1.253425 0.000319 6 H 8.173515 8.152841 3.454680 0.121508 1.134974 0.84746853E+01 0.84400619E+02 1.777564 1.684735 -1.393937 2.216591 0.994309 3.693229 10.411797 0.489681 1.255945 -0.712302 0.034597 0.009552 -0.009313 0.037080 0.004553 -0.005644 0.001115 0.014168 -0.018020 -0.009161 -0.003673 0.012834 1.807802 2.218117 0.159331 -0.160782 1.590560 -0.258857 1.614728 0.000072 7 H 18.146140 8.764854 2.858748 0.137803 1.190819 0.88643468E+01 0.90113669E+02 1.926246 1.795601 -1.317101 2.272367 0.994872 3.668279 10.770674 0.441731 1.363969 -0.691297 -0.027385 0.021627 -0.018236 0.039372 -0.007572 0.006679 -0.002544 0.001666 -0.016847 -0.009325 -0.003557 0.012882 1.986991 2.224389 -0.314142 0.353727 1.812996 -0.418095 1.923589 0.000018 8 H 19.397398 6.098027 5.648403 0.126107 1.105594 0.78274894E+01 0.77588787E+02 1.866029 1.707928 -1.306045 2.266040 0.994788 3.774418 11.154216 0.442163 1.397487 -0.683110 -0.003893 -0.026123 0.021696 0.034181 0.006165 -0.003561 -0.007122 -0.010496 0.000373 -0.008172 -0.004795 0.012967 1.967643 1.727630 0.152690 -0.119418 2.083452 -0.693905 2.091848 0.000108 9 H 19.672665 4.716154 7.821972 0.088889 1.102636 0.79123751E+01 0.78661357E+02 1.853690 1.709959 -1.301175 2.252324 0.993688 3.949457 11.698091 0.444586 1.385785 -0.684379 -0.001809 0.044836 -0.013350 0.046816 -0.002434 0.001474 -0.003624 -0.015896 -0.039854 -0.013856 -0.001602 0.015458 1.936135 1.648194 0.128974 -0.041371 2.575571 -0.282303 1.584641 0.000289 10 H 17.733195 3.691515 8.512908 0.129988 1.146710 0.83275769E+01 0.83566276E+02 1.892766 1.750711 -1.275009 2.286837 0.994013 3.706312 10.905981 0.442234 1.380198 -0.687433 -0.030150 0.014332 0.004084 0.033632 -0.009269 -0.005470 -0.004425 0.010980 -0.031986 -0.015250 -0.001116 0.016366 1.966819 2.485643 -0.501746 -0.043549 1.895805 0.032669 1.519009 0.000245 11 H 5.684867 0.268657 8.561850 0.135567 1.172156 0.86291287E+01 0.85880662E+02 1.812952 1.703561 -1.029792 2.407362 0.998001 3.357907 9.304161 0.487976 1.261187 -0.715265 0.002901 -0.039217 0.003876 0.039515 -0.008034 -0.004067 -0.000195 -0.014119 -0.051566 -0.018142 -0.001210 0.019352 1.859706 1.551348 0.152745 -0.083076 2.465561 -0.270336 1.562209 0.000271 12 H 7.671607 1.362529 7.934250 0.105912 1.194719 0.86537874E+01 0.85424310E+02 1.776116 1.658708 -0.901692 2.453806 0.998964 3.288861 8.815747 0.520434 1.192243 -0.731869 0.040690 -0.027563 -0.006287 0.049547 -0.010635 -0.005691 -0.002186 -0.010298 -0.050630 -0.019177 -0.001116 0.020293 1.820096 2.319005 -0.356790 -0.127913 1.671974 0.042767 1.469308 0.000528 13 H 18.912144 0.185598 13.263094 0.095430 1.203412 0.88127995E+01 0.88185990E+02 1.842115 1.716394 -0.934250 2.436120 0.998128 3.478603 9.669910 0.488280 1.253578 -0.716231 0.016819 0.024017 0.039507 0.049198 0.000188 0.009072 0.008332 -0.023026 0.005669 -0.017321 0.000787 0.016534 1.897147 1.613094 0.085683 0.353949 1.634131 0.237409 2.444217 0.000450 14 H 18.102998 1.550857 11.555906 0.142404 1.112790 0.81404577E+01 0.79527332E+02 1.733441 1.643288 -0.879920 2.483160 0.999340 3.171534 8.593938 0.503998 1.243969 -0.720594 0.001012 0.036874 0.003701 0.037073 0.002598 0.005069 0.005811 -0.028865 -0.002798 -0.015717 -0.001623 0.017339 1.758919 1.396234 -0.010564 0.005708 2.374898 -0.051015 1.505625 0.000295 15 H 24.392692 12.107430 9.468703 0.136921 1.114073 0.80261126E+01 0.77790047E+02 1.698137 1.602176 -0.925114 2.455333 0.998983 3.169872 8.433186 0.526915 1.199352 -0.730414 -0.010474 -0.020211 -0.027869 0.035984 0.001047 0.007525 0.010691 -0.020717 0.005201 -0.015298 -0.002649 0.017947 1.723367 1.454319 0.132078 0.311343 1.601489 0.242040 2.114293 0.000303 16 H 11.348889 10.913867 11.118313 0.092581 1.113369 0.79201713E+01 0.77196517E+02 1.745413 1.621521 -0.928615 2.432432 0.998495 3.450572 9.478946 0.504779 1.244920 -0.717189 0.004750 -0.045237 -0.011627 0.046948 0.003081 0.006573 0.009802 -0.026790 0.006081 -0.016718 -0.002670 0.019389 1.809148 1.413806 -0.146041 0.035648 2.542555 -0.012164 1.471084 0.000391 17 H 10.566195 5.785105 7.868035 0.439399 0.369210 0.21706712E+01 0.16297136E+02 1.066934 1.035295 -1.372529 2.409566 0.998286 2.497842 7.388798 0.440578 1.851679 -0.610012 -0.002941 0.000963 0.007654 0.008256 -0.006711 -0.002917 -0.008192 -0.010152 0.000706 -0.012207 0.000212 0.011994 1.096557 1.056135 0.070514 0.114452 0.983912 0.153350 1.249624 0.000322 18 H 12.680808 8.152872 10.939822 0.121726 1.143531 0.85578007E+01 0.85487317E+02 1.790609 1.696094 -1.415847 2.207014 0.994049 3.712173 10.501433 0.486404 1.260576 -0.711225 -0.034208 0.009515 0.009275 0.036698 -0.004622 -0.005747 -0.001165 0.014337 -0.017912 -0.009276 -0.003689 0.012965 1.821424 2.237210 -0.161569 -0.163043 1.601307 0.262042 1.625757 0.000074 19 H 16.611179 8.764890 11.535754 0.137527 1.190492 0.88605414E+01 0.90053416E+02 1.924775 1.794361 -1.314989 2.273125 0.994893 3.667418 10.762211 0.442258 1.362669 -0.691553 0.027724 0.021626 0.018122 0.039556 0.007449 0.006714 0.002571 0.001677 -0.016978 -0.009350 -0.003470 0.012820 1.985420 2.222583 0.313683 0.353227 1.811620 0.417492 1.922058 0.000016 20 H 15.359942 6.098040 8.746099 0.125948 1.105716 0.78280799E+01 0.77591462E+02 1.865707 1.707651 -1.300153 2.268574 0.994772 3.774047 11.150712 0.442357 1.396929 -0.683219 0.003680 -0.026463 -0.021293 0.034165 -0.006249 -0.003620 0.007172 -0.010232 0.001428 -0.008322 -0.004670 0.012993 1.967301 1.727365 -0.152678 -0.119399 2.083065 0.693716 2.091473 0.000109 21 H 15.084685 4.716149 6.572530 0.088832 1.106100 0.79419865E+01 0.79023757E+02 1.856639 1.712395 -1.298521 2.252623 0.993720 3.955672 11.718759 0.444598 1.384555 -0.684580 0.001710 0.044667 0.013416 0.046669 0.002352 0.001633 0.003631 -0.016039 -0.040271 -0.014024 -0.001551 0.015575 1.939355 1.650541 -0.129351 -0.041489 2.580698 0.283095 1.586824 0.000288 22 H 17.024163 3.691504 5.881594 0.130568 1.146701 0.83280747E+01 0.83576364E+02 1.892999 1.750931 -1.273251 2.287519 0.993989 3.706494 10.908488 0.442123 1.380462 -0.687368 0.029899 0.014198 -0.004148 0.033358 0.009261 -0.005464 0.004489 0.011139 -0.031765 -0.015260 -0.001100 0.016360 1.967042 2.485977 0.501807 -0.043560 1.896009 -0.032701 1.519141 0.000245 23 H 15.169516 0.268646 5.832652 0.135884 1.168930 0.85995319E+01 0.85510057E+02 1.809478 1.700522 -1.029762 2.407489 0.998000 3.353210 9.286108 0.488475 1.261018 -0.715310 -0.002988 -0.039114 -0.003722 0.039404 0.007902 -0.003968 0.000230 -0.014104 -0.051353 -0.018034 -0.001172 0.019206 1.856049 1.548661 -0.152253 -0.082782 2.460001 0.269442 1.559485 0.000271 24 H 13.182768 1.362523 6.460252 0.105618 1.192788 0.86357700E+01 0.85194921E+02 1.773597 1.656511 -0.901957 2.453685 0.998973 3.286503 8.804357 0.521044 1.191568 -0.732034 -0.040801 -0.027326 0.006224 0.049499 0.010794 -0.005743 0.002321 -0.010645 -0.050298 -0.019191 -0.001258 0.020450 1.817458 2.315187 0.356051 -0.127561 1.669711 -0.042684 1.467478 0.000529 25 H 1.942239 0.185548 1.131408 0.095246 1.204850 0.88232025E+01 0.88302081E+02 1.842187 1.716261 -0.931846 2.436620 0.998185 3.480144 9.669824 0.488866 1.251906 -0.716584 -0.017168 0.023968 -0.039491 0.049282 -0.000198 0.008967 -0.008413 -0.023067 0.006233 -0.017290 0.000691 0.016599 1.897305 1.613079 -0.085857 0.354214 1.634096 -0.237775 2.444739 0.000447 26 H 2.751375 1.550821 2.838596 0.142252 1.108134 0.80965619E+01 0.78959289E+02 1.725062 1.636039 -0.866772 2.488137 0.999442 3.167052 8.562769 0.506624 1.239703 -0.721508 -0.000962 0.037261 -0.003986 0.037486 -0.002611 0.005016 -0.005787 -0.028708 -0.002113 -0.015696 -0.001484 0.017181 1.750166 1.390696 0.010425 0.005648 2.360600 0.050603 1.499201 0.000294 27 H 10.364602 12.107411 4.925799 0.135475 1.114928 0.80320630E+01 0.77847286E+02 1.697522 1.601628 -0.920204 2.457251 0.999098 3.172203 8.434105 0.527670 1.197643 -0.730814 0.010946 -0.020498 0.028677 0.036910 -0.001030 0.007396 -0.010613 -0.020690 0.004515 -0.015140 -0.002687 0.017827 1.722725 1.453841 -0.131988 0.311185 1.600863 -0.241863 2.113470 0.000302 28 H 9.505414 10.913835 3.276189 0.093764 1.109761 0.78922149E+01 0.76889743E+02 1.745263 1.621510 -0.941382 2.428164 0.998327 3.445920 9.477612 0.503228 1.249314 -0.716243 -0.004654 -0.044618 0.011386 0.046282 -0.003242 0.006478 -0.009863 -0.026614 0.005654 -0.016530 -0.002896 0.019426 1.808940 1.413836 0.145905 0.035673 2.541814 0.012258 1.471170 0.000390 29 H 14.041873 12.708386 13.723718 0.439374 0.370005 0.21779517E+01 0.16374578E+02 1.070745 1.038838 -1.384064 2.404014 0.998158 2.506648 7.433478 0.438435 1.858143 -0.609142 -0.002939 0.001300 -0.007555 0.008210 -0.006658 0.003049 0.008190 -0.009852 0.000755 -0.012230 0.000383 0.011846 1.100590 1.059995 0.070975 -0.115183 0.987295 -0.154359 1.254481 0.000319 30 H 9.205087 1.229614 10.651931 0.121331 1.138105 0.85046403E+01 0.84792374E+02 1.782458 1.688954 -1.399985 2.213724 0.994248 3.699781 10.443534 0.488421 1.257798 -0.711883 -0.034458 0.009318 -0.009334 0.036896 -0.004748 0.005690 0.001138 0.014368 -0.017685 -0.009238 -0.003741 0.012979 1.812907 2.225500 -0.160253 0.161745 1.594449 -0.260013 1.618773 0.000072 31 H 13.135467 1.841627 10.055999 0.138335 1.190503 0.88600748E+01 0.90039123E+02 1.923796 1.793525 -1.310579 2.274921 0.994884 3.666317 10.755145 0.442694 1.361471 -0.691770 0.027362 0.021640 -0.017813 0.039170 0.007440 -0.006758 -0.002611 0.001757 -0.017000 -0.009371 -0.003489 0.012861 1.984354 2.221309 0.313449 -0.352951 1.810687 -0.417148 1.921067 0.000015 32 H 18.835633 13.021313 12.845654 0.125497 1.106536 0.78336718E+01 0.77644611E+02 1.864974 1.706993 -1.298212 2.268884 0.994855 3.773626 11.141738 0.443028 1.394855 -0.683615 0.003877 -0.026518 0.021673 0.034467 -0.006143 0.003617 -0.007242 -0.010113 0.001047 -0.008138 -0.004833 0.012972 1.966487 1.726587 -0.152659 0.119400 2.082235 -0.693392 2.090640 0.000111 33 H 11.608956 11.639381 0.624721 0.089676 1.100938 0.78987818E+01 0.78502090E+02 1.852731 1.709234 -1.301321 2.252560 0.993617 3.947219 11.694346 0.444336 1.386992 -0.684146 0.001955 0.044468 -0.013276 0.046449 0.002382 -0.001364 -0.003554 -0.015972 -0.039622 -0.013746 -0.001673 0.015420 1.935048 1.647529 -0.128914 0.041340 2.573666 -0.281955 1.583948 0.000291 34 H 13.548423 10.614742 1.315657 0.130004 1.146880 0.83298820E+01 0.83614590E+02 1.894921 1.752458 -1.281087 2.284480 0.993889 3.708158 10.921331 0.441342 1.382571 -0.686978 0.030273 0.014174 0.004088 0.033676 0.009252 0.005445 -0.004381 0.011272 -0.031873 -0.015191 -0.001224 0.016415 1.969182 2.489145 0.502885 0.043670 1.897997 0.032784 1.520405 0.000246 35 H 11.693775 7.191884 1.364599 0.135917 1.167884 0.85899156E+01 0.85383618E+02 1.807637 1.698973 -1.024647 2.409610 0.998086 3.352282 9.279403 0.488996 1.260129 -0.715494 -0.003015 -0.039144 0.003903 0.039454 0.007922 0.004040 -0.000078 -0.014069 -0.051444 -0.018076 -0.001163 0.019239 1.854082 1.547288 -0.151935 0.082656 2.456835 -0.268913 1.558123 0.000272 36 H 9.707038 8.285756 0.736999 0.105610 1.192512 0.86330401E+01 0.85159531E+02 1.773164 1.656119 -0.900279 2.454353 0.998987 3.286119 8.802308 0.521178 1.191381 -0.732077 -0.040752 -0.027487 -0.006134 0.049536 0.010738 0.005790 -0.002272 -0.010454 -0.050239 -0.019175 -0.001178 0.020353 1.817003 2.314533 0.355969 0.127576 1.669347 0.042693 1.467129 0.000531 37 H 12.369424 7.108825 6.065843 0.095390 1.205759 0.88329637E+01 0.88433560E+02 1.844044 1.717977 -0.938597 2.434379 0.998022 3.480956 9.677270 0.488243 1.253024 -0.716348 -0.016879 0.024095 0.039295 0.049088 -0.000148 -0.009103 0.008393 -0.023062 0.005903 -0.017389 0.000795 0.016594 1.899218 1.614608 -0.085907 -0.354614 1.635755 0.237961 2.447290 0.000447 38 H 13.178587 8.474084 4.358655 0.142350 1.111124 0.81241973E+01 0.79312253E+02 1.729895 1.640192 -0.872213 2.485976 0.999394 3.170010 8.580911 0.505250 1.241767 -0.721063 -0.000841 0.037069 0.003748 0.037268 -0.002709 -0.005025 0.005805 -0.028875 -0.002420 -0.015745 -0.001577 0.017322 1.755229 1.393824 0.010520 -0.005682 2.369037 -0.050871 1.502827 0.000294 39 H 13.840399 5.184144 2.271452 0.136115 1.113959 0.80220181E+01 0.77712288E+02 1.694973 1.599341 -0.913137 2.459586 0.999106 3.170959 8.424038 0.528774 1.195720 -0.731233 0.010499 -0.020648 -0.028237 0.036522 -0.001212 -0.007472 0.010545 -0.020494 0.005261 -0.015106 -0.002678 0.017783 1.720102 1.451846 -0.131698 -0.310496 1.598472 0.241387 2.109986 0.000303 40 H 12.981185 3.990581 3.921062 0.093648 1.110248 0.78957437E+01 0.76921672E+02 1.744571 1.620928 -0.933115 2.431370 0.998419 3.446327 9.474135 0.503831 1.247859 -0.716555 -0.004770 -0.044744 -0.011487 0.046441 -0.003237 -0.006569 0.009797 -0.026923 0.006339 -0.016801 -0.002666 0.019467 1.808196 1.413394 0.145853 -0.035649 2.540522 -0.012187 1.470672 0.000389 41 H 6.812417 12.708332 0.670784 0.439397 0.369115 0.21711583E+01 0.16310624E+02 1.069170 1.037361 -1.376942 2.407585 0.998217 2.502660 7.418521 0.438660 1.858657 -0.609105 0.003180 0.000962 0.007610 0.008304 0.006710 0.002885 -0.008323 -0.010055 0.000337 -0.012226 0.000131 0.012095 1.098933 1.058380 -0.070799 -0.114923 0.985864 0.153955 1.252555 0.000321 42 H 11.649289 1.229586 3.742571 0.120583 1.144395 0.85628530E+01 0.85525141E+02 1.789316 1.694890 -1.411792 2.207922 0.994092 3.711590 10.488882 0.487455 1.258044 -0.711793 0.034678 0.009590 0.009391 0.037185 0.004557 0.005754 -0.001155 0.014139 -0.017998 -0.009251 -0.003621 0.012872 1.820066 2.235711 0.161471 0.162939 1.600030 0.261647 1.624456 0.000073 43 H 7.718904 1.841604 4.338503 0.137779 1.190860 0.88653281E+01 0.90133968E+02 1.927062 1.796312 -1.322126 2.270296 0.994835 3.668778 10.775813 0.441380 1.364898 -0.691120 -0.027468 0.021783 0.018226 0.039511 -0.007434 -0.006588 0.002490 0.001797 -0.016997 -0.009247 -0.003477 0.012724 1.987868 2.225457 -0.314317 -0.353939 1.813728 0.418355 1.924420 0.000014 44 H 15.921654 13.021267 1.548848 0.125715 1.107059 0.78399368E+01 0.77745041E+02 1.867835 1.709400 -1.303828 2.266671 0.994727 3.777515 11.166665 0.441916 1.397675 -0.683069 -0.003847 -0.026446 -0.021547 0.034329 0.006261 0.003529 0.007214 -0.010165 0.001127 -0.008254 -0.004735 0.012989 1.969650 1.729197 0.152983 0.119644 2.085669 0.695063 2.094084 0.000112 45 H 23.148341 11.639435 13.769781 0.088973 1.101100 0.78986281E+01 0.78475945E+02 1.850613 1.707492 -1.292346 2.256191 0.993770 3.943863 11.670794 0.445373 1.384194 -0.684703 -0.001656 0.044850 0.013344 0.046822 -0.002556 -0.001534 0.003557 -0.016145 -0.039984 -0.013891 -0.001727 0.015618 1.932723 1.645797 0.128682 0.041245 2.569997 0.281431 1.582375 0.000290 46 H 21.208882 10.614790 13.078845 0.130692 1.148537 0.83460799E+01 0.83847403E+02 1.899516 1.756243 -1.293840 2.279437 0.993762 3.712759 10.952055 0.439928 1.385855 -0.686329 -0.029727 0.014089 -0.003998 0.033139 -0.009212 0.005490 0.004359 0.011129 -0.031595 -0.015132 -0.001175 0.016307 1.974196 2.496431 -0.505104 0.043889 1.902729 -0.032927 1.523430 0.000246 47 H 23.063556 7.191932 13.029903 0.135564 1.168232 0.85918923E+01 0.85396376E+02 1.806838 1.698249 -1.021327 2.410748 0.998065 3.352710 9.276025 0.489565 1.258767 -0.715787 0.003187 -0.039371 -0.003910 0.039693 -0.007841 0.004015 0.000273 -0.014011 -0.051306 -0.018041 -0.001079 0.019120 1.853243 1.546616 0.151813 0.082560 2.455684 0.268737 1.557428 0.000272 48 H 11.147285 8.285809 13.657503 0.105094 1.194138 0.86472189E+01 0.85337748E+02 1.775235 1.657848 -0.901686 2.453806 0.998979 3.287868 8.810102 0.520711 1.191912 -0.731967 0.041009 -0.027580 0.006202 0.049808 -0.010739 0.005689 0.002185 -0.010408 -0.050408 -0.019131 -0.001243 0.020374 1.819221 2.317854 -0.356762 0.127783 1.671217 -0.042773 1.468593 0.000532 49 H 8.484908 7.108834 8.328659 0.094805 1.205593 0.88288642E+01 0.88354158E+02 1.841136 1.715396 -0.931785 2.436279 0.998189 3.480899 9.664967 0.489699 1.249842 -0.717032 0.017030 0.024310 -0.039492 0.049402 0.000227 -0.009039 -0.008371 -0.022880 0.005947 -0.017251 0.000722 0.016528 1.896166 1.612246 0.085798 -0.353780 1.633334 -0.237551 2.442919 0.000446 50 H 21.578734 8.474107 10.035847 0.141717 1.107645 0.80896276E+01 0.78854286E+02 1.722387 1.633585 -0.859353 2.490610 0.999470 3.167081 8.553560 0.507953 1.237047 -0.722083 0.000938 0.037487 -0.003902 0.037702 0.002603 -0.005041 -0.005794 -0.028666 -0.002117 -0.015691 -0.001477 0.017168 1.747432 1.388738 -0.010403 -0.005613 2.356644 0.050438 1.496914 0.000294 51 H 20.916947 5.184184 12.123050 0.135704 1.113135 0.80161982E+01 0.77654024E+02 1.695633 1.599992 -0.918084 2.458031 0.999073 3.169659 8.424807 0.527974 1.197563 -0.730837 -0.010805 -0.020496 0.028414 0.036663 0.001069 -0.007367 -0.010587 -0.020681 0.004820 -0.015111 -0.002697 0.017808 1.720763 1.452396 0.131726 -0.310600 1.599130 -0.241361 2.110763 0.000302 52 H 7.873170 3.990608 10.473440 0.093957 1.110705 0.78996602E+01 0.76968012E+02 1.744788 1.621116 -0.934871 2.430169 0.998399 3.447014 9.475982 0.503910 1.247530 -0.716615 0.004497 -0.044538 0.011614 0.046247 0.003203 -0.006474 -0.009818 -0.026883 0.006197 -0.016708 -0.002739 0.019447 1.808425 1.413532 -0.145844 -0.035667 2.540885 0.012252 1.470859 0.000388 53 C 8.084527 6.311263 5.513094 0.590652 24.435806 0.25081593E+03 0.51832766E+04 7.719584 5.582830 0.004874 2.058201 0.999511 22.235261 61.631361 0.636022 0.465999 -1.025868 0.038980 -0.043932 0.030020 0.065960 -0.012512 -0.018582 0.071491 -0.077374 0.060776 -0.055065 -0.044182 0.099248 9.470577 11.015023 -1.425043 2.252346 8.318866 -4.488250 9.077843 -0.000136 54 C 6.955607 6.998047 4.735791 0.007009 39.698850 0.42694153E+03 0.99120061E+04 10.090679 6.837878 -0.013493 2.001872 0.999222 26.892447 74.836323 0.642403 0.410682 -1.076517 -0.032302 0.024712 -0.028698 0.049776 0.010462 -0.006914 0.003418 -0.042957 0.024229 -0.029434 0.009291 0.020143 13.232614 14.472761 -2.605631 3.196739 11.792177 -7.644752 13.432904 0.005579 55 C 7.286503 7.958991 3.656204 -0.153055 39.668449 0.47746681E+03 0.11538554E+05 10.272420 7.407559 -0.207321 1.890943 0.999282 30.915211 91.323068 0.588111 0.430961 -1.050791 -0.014831 -0.017348 0.019600 0.030085 0.016648 -0.025821 0.035784 -0.011936 -0.014186 -0.053330 0.014677 0.038653 12.833796 11.126624 -1.121697 1.460392 12.833537 -8.582962 14.541226 -0.000812 56 C 6.300784 8.546080 2.973904 0.003279 38.466324 0.41037879E+03 0.94277832E+04 9.810475 6.656866 -0.018924 2.000114 0.999204 26.652979 73.629721 0.658409 0.404936 -1.080994 -0.031606 -0.026251 0.036610 0.055030 0.005337 -0.004845 0.014891 0.007823 -0.035894 -0.022887 0.009571 0.013316 12.884859 11.652080 0.383648 -0.324358 12.214092 -8.641744 14.788405 0.009198 57 C 18.832946 8.324537 3.304978 -0.191125 37.978189 0.48878384E+03 0.11901046E+05 9.955147 7.463998 -0.099807 1.925765 0.999337 31.369125 93.515110 0.588546 0.427423 -1.051223 0.030491 0.022818 -0.015934 0.041283 -0.024272 0.024391 0.037955 -0.031857 -0.018288 -0.058824 0.011777 0.047047 11.658210 12.719218 1.154855 -1.347732 10.396406 -6.212655 11.859007 -0.001193 58 C 18.572955 7.421749 4.332745 0.128173 39.373467 0.47791897E+03 0.11494998E+05 10.273185 7.470976 -0.151577 1.946239 0.999395 27.821108 80.670055 0.581460 0.437957 -1.051778 -0.029521 -0.012388 0.022238 0.038981 0.010311 -0.019011 -0.009453 0.084477 -0.097865 -0.040431 -0.023526 0.063957 12.304524 14.722412 -0.327502 0.230012 10.601061 -5.972670 11.590099 0.000519 59 C 19.607336 6.737734 5.006408 -0.183661 37.052961 0.45873453E+03 0.11045469E+05 9.902025 7.311704 -0.192377 1.900259 0.999383 31.307859 94.250628 0.582071 0.437026 -1.040493 0.003265 0.001753 -0.011982 0.012542 0.006514 -0.003519 0.025854 -0.117817 0.077976 -0.072526 0.008782 0.063744 11.596104 14.921400 -1.394482 1.687844 9.758485 -5.056583 10.108425 -0.002229 60 C 6.574678 9.487638 1.842496 0.614426 23.990875 0.22782748E+03 0.46064116E+04 7.663635 5.339399 0.130955 2.114279 0.999519 21.517911 59.415383 0.645564 0.469256 -1.021858 0.013909 0.044178 -0.047519 0.066357 -0.017830 -0.014105 0.082145 -0.077088 0.001096 -0.064950 -0.042268 0.107218 9.676306 10.117630 0.869398 0.206109 8.364220 -5.165286 10.547069 -0.000795 61 C 5.782179 3.805055 8.000464 0.095294 28.498443 0.35159832E+03 0.79088064E+04 8.400157 6.442156 -0.008345 2.014476 0.999363 26.651046 77.151602 0.615170 0.442636 -1.038805 0.019300 -0.048302 -0.011547 0.053282 -0.004209 0.016137 -0.003341 -0.037881 0.121722 -0.042664 -0.001418 0.044082 9.752838 13.161743 1.928854 -1.834056 10.746627 -1.500519 5.350145 -0.005124 62 C 18.510375 3.193040 8.409268 -0.201810 32.129989 0.40640153E+03 0.94984741E+04 8.959424 6.843039 -0.112531 1.945413 0.998434 30.070958 89.342592 0.606504 0.432090 -1.042906 0.011678 0.009982 -0.010914 0.018845 -0.014842 0.015473 0.011204 0.054261 0.123649 -0.053859 0.006440 0.047419 10.296177 12.851295 1.523023 -1.622018 12.338984 -1.973074 5.698253 0.002583 63 C 18.506207 1.957932 8.633822 0.138254 29.699752 0.40163050E+03 0.93231098E+04 8.677931 6.955597 -0.317589 1.909194 0.999192 27.132098 79.326364 0.584115 0.451724 -1.035386 -0.016427 -0.004662 0.004425 0.017640 0.013703 0.013628 -0.012766 0.065027 0.060138 -0.048749 0.013764 0.034986 9.768324 10.310245 0.919620 -1.640056 12.654884 -2.759349 6.339844 -0.005298 64 C 5.707110 1.190835 8.443815 -0.199796 33.078187 0.46188535E+03 0.11062377E+05 9.008855 7.227822 0.004772 1.968298 0.999499 30.440747 89.323132 0.602948 0.424143 -1.055698 0.016919 0.001236 0.003189 0.017262 -0.024871 0.004312 -0.003827 -0.064674 0.016819 -0.043764 0.005012 0.038752 10.027895 12.701527 1.956686 -2.294607 11.227546 -2.028373 6.154612 0.003535 65 C 6.893036 1.858235 8.052284 0.110748 25.185111 0.31210923E+03 0.67693193E+04 7.530482 5.942545 0.252522 2.107576 0.999792 25.310583 70.400792 0.665577 0.424297 -1.056864 -0.014465 0.040833 -0.004675 0.043571 -0.022058 0.016034 0.011467 -0.004733 0.103885 -0.044363 0.004746 0.039617 8.437936 11.242844 1.430250 -1.713949 9.252122 -1.107924 4.818842 -0.003816 66 C 25.554953 13.633328 12.482912 0.124012 25.406787 0.31674842E+03 0.69019179E+04 7.638524 6.014477 0.273398 2.119398 0.999741 25.233312 70.568947 0.656354 0.428265 -1.053400 -0.005681 -0.029442 -0.031967 0.043829 0.013988 -0.021776 0.025831 0.062076 -0.024146 -0.051767 0.007467 0.044300 8.674009 5.382186 -0.920457 2.562673 9.844702 -2.190618 10.795138 -0.006273 67 C 18.112734 0.625909 11.460902 -0.190249 30.655002 0.41470090E+03 0.96819918E+04 8.595551 6.863848 0.095983 2.013269 0.999284 29.471644 85.778891 0.615807 0.426022 -1.053039 0.020126 0.002224 0.025023 0.032190 0.012243 -0.031576 0.010581 0.005664 -0.075456 -0.046512 0.012353 0.034158 9.616718 5.849741 -0.889517 2.571994 10.894116 -2.803206 12.106296 0.002662 68 C 17.674801 0.055429 10.378436 0.130750 32.049986 0.43511483E+03 0.10282000E+05 9.114656 7.221327 -0.433455 1.868290 0.999061 27.509443 80.568849 0.576728 0.449429 -1.038987 -0.008607 -0.001011 -0.014438 0.016839 0.000480 -0.002008 -0.027222 0.050369 -0.025433 -0.042649 0.013002 0.029647 10.505123 6.107274 -0.469524 2.066305 12.955199 -3.404273 12.452896 -0.006639 69 C 24.691599 12.525598 10.243128 -0.196051 32.015627 0.41099349E+03 0.95597328E+04 8.776535 6.796121 0.186541 2.038037 0.999563 29.423138 85.065263 0.624851 0.421423 -1.057466 0.002377 0.000956 0.001886 0.003181 0.011202 -0.010948 0.036160 0.021891 -0.031713 -0.048162 0.019975 0.028187 9.973025 5.786633 -1.032229 2.696357 12.620269 -2.998908 11.512174 0.002558 70 C 25.186541 11.833276 11.239227 0.104502 25.057396 0.30185204E+03 0.65127300E+04 7.539486 5.865172 0.125049 2.062359 0.999767 25.461036 71.360007 0.664261 0.427365 -1.051667 0.026774 0.039517 0.030569 0.056682 0.011974 -0.029080 0.028108 0.028220 -0.097992 -0.059205 0.017376 0.041829 8.586610 5.214323 -1.196213 2.533109 10.098344 -2.122103 10.447164 -0.002718 71 C 12.769811 6.311277 8.881408 0.590512 24.428540 0.25075610E+03 0.51817628E+04 7.718213 5.582500 0.004448 2.058177 0.999486 22.231546 61.620653 0.635979 0.466055 -1.025831 -0.039011 -0.043867 -0.029408 0.065658 0.012479 -0.017948 -0.071278 -0.078177 0.058055 -0.054627 -0.044305 0.098931 9.467844 11.010968 1.423516 2.250538 8.316617 4.486787 9.075946 -0.000133 72 C 13.898726 6.998067 9.658711 0.007183 39.716733 0.42719545E+03 0.99195419E+04 10.094487 6.840798 -0.011188 2.002445 0.999215 26.899006 74.864869 0.642130 0.410788 -1.076429 0.032933 0.024578 0.028701 0.050124 -0.010379 -0.007470 -0.003165 -0.041966 0.022862 -0.028968 0.009193 0.019776 13.236832 14.476060 2.602974 3.194025 11.796420 7.648125 13.438015 0.005580 73 C 13.567822 7.959020 10.738298 -0.152814 39.546436 0.47581136E+03 0.11487210E+05 10.241223 7.386244 -0.193741 1.895183 0.999288 30.883300 91.148610 0.590042 0.429976 -1.051517 0.015894 -0.017350 -0.019941 0.030843 -0.016244 -0.025665 -0.035706 -0.012304 -0.015256 -0.053003 0.014348 0.038656 12.790183 11.105129 1.110785 1.447982 12.782730 8.543706 14.482691 -0.000809 74 C 14.553537 8.546115 11.420598 0.002113 38.494494 0.41074846E+03 0.94383302E+04 9.815209 6.660106 -0.021885 1.999033 0.999204 26.664369 73.667425 0.658217 0.404965 -1.080982 0.030909 -0.026308 -0.035518 0.053936 -0.005638 -0.004529 -0.015400 0.007857 -0.037434 -0.023559 0.009456 0.014104 12.890161 11.662804 -0.383727 -0.324110 12.216730 8.642905 14.790949 0.009201 75 C 15.924376 8.324569 11.089524 -0.190333 37.994384 0.48896789E+03 0.11907397E+05 9.961573 7.468213 -0.101318 1.925208 0.999333 31.372509 93.551751 0.588011 0.427744 -1.050959 -0.031116 0.022888 0.015808 0.041737 0.024166 0.025000 -0.038116 -0.031370 -0.018547 -0.059304 0.012366 0.046938 11.666416 12.728422 -1.157896 -1.350886 10.403669 6.217375 11.867156 -0.001197 76 C 16.184374 7.421772 10.061757 0.127853 39.386924 0.47808051E+03 0.11499782E+05 10.274798 7.471582 -0.152055 1.946027 0.999427 27.827064 80.688800 0.581517 0.437880 -1.051831 0.029470 -0.012117 -0.022775 0.039167 -0.010597 -0.019092 0.009475 0.084562 -0.097200 -0.040304 -0.023702 0.064007 12.306957 14.726114 0.326930 0.229539 10.602802 5.973737 11.591955 0.000519 77 C 15.149999 6.737752 9.388094 -0.183919 37.051276 0.45867467E+03 0.11044016E+05 9.903517 7.312587 -0.193671 1.899954 0.999334 31.305640 94.253612 0.581856 0.437188 -1.040363 -0.002545 0.001515 0.011384 0.011763 -0.007079 -0.003452 -0.025717 -0.118082 0.080976 -0.073222 0.009507 0.063715 11.597984 14.924291 1.395250 1.688937 9.759716 5.057253 10.109946 -0.002228 78 C 14.279635 9.487682 12.552006 0.614538 23.963762 0.22756144E+03 0.45996779E+04 7.658133 5.336598 0.133866 2.115412 0.999532 21.504087 59.368012 0.645678 0.469312 -1.021830 -0.014712 0.043687 0.047158 0.065946 0.017812 -0.014999 -0.082126 -0.077912 0.003201 -0.064495 -0.043155 0.107650 9.667925 10.110464 -0.867772 0.206936 8.356467 5.159077 10.536845 -0.000787 79 C 15.072177 3.805048 6.394038 0.095567 28.457918 0.35095647E+03 0.78907206E+04 8.392360 6.436230 -0.006055 2.015570 0.999364 26.628631 77.067535 0.615462 0.442630 -1.038814 -0.019676 -0.048119 0.011638 0.053273 0.004852 0.016485 0.002795 -0.037735 0.122491 -0.042973 -0.001413 0.044387 9.743553 13.146028 -1.926743 -1.831494 10.739628 1.499771 5.345002 -0.005129 80 C 16.246986 3.193030 5.985234 -0.201531 32.122344 0.40630496E+03 0.94954850E+04 8.957332 6.841593 -0.112191 1.945594 0.998415 30.065833 89.318770 0.606663 0.432010 -1.042973 -0.013230 0.009064 0.010979 0.019435 0.014605 0.015591 -0.010923 0.054161 0.120968 -0.053208 0.006474 0.046734 10.293792 12.847906 -1.523328 -1.621611 12.336579 1.972757 5.696892 0.002586 81 C 16.251163 1.957921 5.760680 0.137807 29.710266 0.40179535E+03 0.93286228E+04 8.683047 6.959288 -0.320945 1.908229 0.999157 27.140747 79.379089 0.583630 0.452018 -1.035137 0.016283 -0.005421 -0.004984 0.017871 -0.012809 0.014340 0.012898 0.064643 0.060952 -0.048451 0.012838 0.035614 9.774684 10.317461 -0.922536 -1.641850 12.662598 2.761976 6.343994 -0.005299 82 C 15.147266 1.190825 5.950687 -0.200423 33.092980 0.46220058E+03 0.11071510E+05 9.010787 7.229872 0.005280 1.968390 0.999514 30.448143 89.343168 0.602931 0.424094 -1.055757 -0.016968 0.001573 -0.002577 0.017235 0.025017 0.004281 0.004472 -0.064841 0.017345 -0.043979 0.004969 0.039011 10.029966 12.705774 -1.957465 -2.295215 11.227694 2.028440 6.156431 0.003533 83 C 13.961335 1.858228 6.342218 0.111251 25.180414 0.31204711E+03 0.67677531E+04 7.530848 5.943119 0.256845 2.109056 0.999783 25.305725 70.390149 0.665337 0.424463 -1.056742 0.014294 0.040309 0.004637 0.043019 0.022451 0.015716 -0.011179 -0.004276 0.103621 -0.044469 0.005141 0.039328 8.438332 11.243194 -1.431195 -1.713656 9.252549 1.107924 4.819253 -0.003820 84 C 9.202329 13.633285 1.911590 0.125210 25.355839 0.31597169E+03 0.68801904E+04 7.626136 6.005491 0.277305 2.121154 0.999754 25.199844 70.431441 0.657164 0.428036 -1.053630 0.006305 -0.028376 0.032576 0.043659 -0.013131 -0.022332 -0.026053 0.062851 -0.024879 -0.051994 0.006983 0.045011 8.658853 5.373726 0.916354 2.558238 9.824718 2.181711 10.778116 -0.006304 85 C 2.741646 0.625874 2.933600 -0.191385 30.728594 0.41606860E+03 0.97226513E+04 8.613830 6.879927 0.093584 2.012187 0.999267 29.513785 85.961162 0.614402 0.426613 -1.052595 -0.020205 0.002909 -0.023772 0.031334 -0.012722 -0.031603 -0.011066 0.005194 -0.078000 -0.047376 0.013037 0.034339 9.636876 5.863635 0.891184 2.579007 10.907712 2.812059 12.139281 0.002661 86 C 3.179584 0.055403 4.016066 0.130984 32.047451 0.43507004E+03 0.10281085E+05 9.115039 7.221395 -0.430840 1.868882 0.999087 27.512193 80.587923 0.576650 0.449484 -1.038914 0.008239 -0.001104 0.014068 0.016340 -0.000079 -0.002502 0.026934 0.049693 -0.025416 -0.042183 0.012822 0.029361 10.506076 6.107760 0.470548 2.066145 12.957079 3.408247 12.453388 -0.006645 87 C 10.065692 12.525573 4.151374 -0.194399 32.002071 0.41074317E+03 0.95529171E+04 8.776032 6.795717 0.184549 2.037415 0.999511 29.415237 85.051434 0.624610 0.421630 -1.057286 -0.002009 -0.000265 -0.000720 0.002150 -0.011178 -0.010700 -0.036869 0.021708 -0.030745 -0.048624 0.019607 0.029017 9.972444 5.786175 1.032324 2.695903 12.620102 2.999605 11.511055 0.002558 88 C 9.570756 11.833243 3.155275 0.102226 25.118098 0.30279704E+03 0.65381578E+04 7.549764 5.872765 0.125362 2.061728 0.999771 25.502136 71.500303 0.664106 0.427135 -1.051819 -0.026123 0.040056 -0.030506 0.056723 -0.011524 -0.029670 -0.028287 0.029423 -0.094725 -0.059004 0.016604 0.042401 8.598814 5.221324 1.198200 2.537393 10.111396 2.127526 10.463723 -0.002754 89 C 16.245504 13.234549 12.710345 0.591395 24.438875 0.25085408E+03 0.51844787E+04 7.721099 5.583902 0.002434 2.057398 0.999487 22.238289 61.650625 0.635823 0.466107 -1.025766 -0.037873 -0.044467 0.030268 0.065786 0.012712 0.017744 0.071129 -0.077564 0.061839 -0.054387 -0.044501 0.098888 9.472306 11.016911 1.425341 -2.252959 8.320033 -4.489084 9.079973 -0.000136 90 C 10.422983 0.074820 11.933042 0.006096 39.747754 0.42753899E+03 0.99293137E+04 10.098223 6.842383 -0.011807 2.002108 0.999205 26.912273 74.903623 0.642232 0.410649 -1.076542 0.032700 0.025035 -0.029216 0.050493 -0.011328 0.007127 0.003176 -0.043219 0.024376 -0.030010 0.009503 0.020507 13.243356 14.483394 2.608510 -3.200230 11.801759 -7.652353 13.444914 0.005584 91 C 10.092097 1.035764 10.853455 -0.152188 39.573040 0.47614701E+03 0.11497796E+05 10.250822 7.393042 -0.204243 1.892309 0.999281 30.881894 91.166120 0.589245 0.430464 -1.051177 0.014946 -0.016858 0.019514 0.029806 -0.016549 0.025839 0.035519 -0.012015 -0.016073 -0.053209 0.014885 0.038324 12.804254 11.109045 1.116435 -1.454174 12.799984 -8.557675 14.503732 -0.000820 92 C 11.077823 1.622853 10.171155 0.001660 38.516335 0.41099317E+03 0.94452787E+04 9.817627 6.661068 -0.023446 1.998367 0.999226 26.674998 73.699905 0.658327 0.404841 -1.081075 0.031392 -0.026305 0.036012 0.054537 -0.005475 0.003987 0.015336 0.007445 -0.036699 -0.023118 0.009047 0.014071 12.894853 11.662172 -0.384856 0.325649 12.222719 -8.648732 14.799668 0.009198 93 C 12.448657 1.401310 10.502229 -0.190631 37.974962 0.48866930E+03 0.11898301E+05 9.958587 7.466466 -0.101134 1.925621 0.999354 31.363575 93.517746 0.588017 0.427805 -1.050922 -0.031798 0.022175 -0.015222 0.041648 0.023572 -0.024149 0.038086 -0.032103 -0.016326 -0.058260 0.011142 0.047117 11.662597 12.724291 -1.158065 1.351386 10.399873 -6.214908 11.863627 -0.001205 94 C 12.708638 0.498522 11.529996 0.127037 39.427091 0.47868051E+03 0.11517781E+05 10.280565 7.475661 -0.149998 1.946178 0.999403 27.845935 80.755007 0.581431 0.437809 -1.051878 0.030049 -0.012248 0.022423 0.039443 -0.010863 0.019829 -0.009218 0.084635 -0.096820 -0.040138 -0.024200 0.064338 12.313984 14.736602 0.326031 -0.228262 10.607565 -5.976497 11.597785 0.000520 95 C 18.625700 13.661020 12.203659 -0.182135 36.997301 0.45786894E+03 0.11019499E+05 9.893547 7.305980 -0.188919 1.901667 0.999302 31.278103 94.141279 0.582155 0.437167 -1.040402 -0.002837 0.001615 -0.011164 0.011632 -0.007086 0.003402 0.025842 -0.117738 0.079111 -0.072740 0.009014 0.063726 11.585676 14.908215 1.393412 -1.686605 9.749440 -5.051177 10.099373 -0.002226 96 C 10.803939 2.564411 9.039747 0.615223 23.971337 0.22760925E+03 0.46011637E+04 7.662008 5.338550 0.148050 2.120008 0.999535 21.506380 59.389406 0.645268 0.469557 -1.021636 -0.014323 0.043595 -0.047665 0.066163 0.018642 0.014239 0.082174 -0.076766 0.003925 -0.064663 -0.042778 0.107441 9.673813 10.115591 -0.868877 -0.206087 8.361557 -5.163400 10.544291 -0.000828 97 C 11.596446 10.728282 0.803213 0.094249 28.524055 0.35201282E+03 0.79205271E+04 8.405340 6.446195 -0.010049 2.013759 0.999386 26.666904 77.211251 0.614937 0.442670 -1.038777 -0.020317 -0.048847 -0.011715 0.054185 0.003827 -0.016799 -0.003081 -0.038049 0.123635 -0.043221 -0.001649 0.044870 9.759087 13.172662 -1.931232 1.835815 10.751218 -1.501028 5.353382 -0.005126 98 C 12.771248 10.116267 1.212017 -0.200887 32.106905 0.40605364E+03 0.94876609E+04 8.951429 6.836843 -0.107566 1.947026 0.998431 30.057651 89.270438 0.607255 0.431677 -1.043226 -0.012246 0.009911 -0.010605 0.018991 0.014956 -0.015474 0.010762 0.052395 0.122179 -0.052795 0.005934 0.046861 10.286846 12.841284 -1.518614 1.620344 12.326406 -1.970200 5.692849 0.002586 99 C 12.775422 8.881159 1.436571 0.137887 29.692147 0.40151542E+03 0.93199214E+04 8.677393 6.955266 -0.319059 1.908754 0.999198 27.129091 79.319554 0.584036 0.451811 -1.035320 0.016406 -0.004899 0.004585 0.017725 -0.013412 -0.014124 -0.013060 0.065200 0.060040 -0.048859 0.013355 0.035504 9.767779 10.309328 -0.920390 1.640026 12.654296 -2.759380 6.339712 -0.005295 100 C 11.671528 8.114062 1.246564 -0.200438 33.115153 0.46262585E+03 0.11084780E+05 9.017375 7.235500 0.000811 1.966863 0.999485 30.459179 89.402072 0.602380 0.424364 -1.055538 -0.016482 0.001543 0.002613 0.016759 0.025577 -0.004214 -0.004021 -0.064331 0.017518 -0.044156 0.005168 0.038988 10.037171 12.716074 -1.959222 2.297626 11.233992 -2.029949 6.161446 0.003533 101 C 10.485603 8.781462 0.855033 0.111809 25.172754 0.31194306E+03 0.67650613E+04 7.530005 5.942674 0.251887 2.107663 0.999792 25.301050 70.379256 0.665258 0.424541 -1.056673 0.014406 0.040722 -0.004726 0.043453 0.022370 -0.015499 0.011654 -0.003256 0.104796 -0.044578 0.004857 0.039721 8.437071 11.240664 -1.430186 1.713492 9.251729 -1.107679 4.818819 -0.003819 102 C 12.678078 6.710042 5.285661 0.124603 25.384977 0.31640808E+03 0.68925078E+04 7.633376 6.010615 0.287583 2.124205 0.999756 25.220871 70.519230 0.656682 0.428175 -1.053477 0.005425 -0.029240 -0.031301 0.043176 -0.013492 0.022197 0.025793 0.061802 -0.026474 -0.051613 0.006955 0.044658 8.667624 5.378585 0.918403 -2.560967 9.836601 -2.185641 10.787685 -0.006305 103 C 13.168859 7.549136 4.263651 -0.190397 30.669470 0.41499664E+03 0.96905435E+04 8.598793 6.867235 0.097754 2.013750 0.999278 29.478879 85.804928 0.615534 0.426138 -1.052975 -0.019808 0.002202 0.023965 0.031169 -0.012716 0.031278 0.010255 0.005137 -0.076828 -0.046545 0.012371 0.034174 9.620137 5.852577 0.890017 -2.573587 10.895017 -2.805472 12.112818 0.002663 104 C 13.606814 6.978656 3.181185 0.131078 32.042123 0.43498464E+03 0.10278420E+05 9.114490 7.221101 -0.431281 1.868830 0.999058 27.505246 80.561381 0.576620 0.449536 -1.038899 0.007941 -0.000810 -0.014233 0.016319 0.000490 0.001961 -0.027277 0.050971 -0.024807 -0.042896 0.013148 0.029748 10.505423 6.107438 0.470623 -2.066513 12.955803 -3.407344 12.453029 -0.006652 105 C 13.541477 5.602312 3.045877 -0.194486 31.982556 0.41042479E+03 0.95432101E+04 8.771753 6.792609 0.182795 2.037075 0.999507 29.401228 84.987530 0.624848 0.421571 -1.057373 -0.001836 0.000611 0.001482 0.002437 -0.010374 0.010331 0.036287 0.022373 -0.030984 -0.047862 0.019662 0.028200 9.967630 5.783916 1.032529 -2.694896 12.613465 -2.998831 11.505510 0.002559 106 C 13.046524 4.909990 4.041976 0.102900 25.122528 0.30285141E+03 0.65401831E+04 7.553797 5.875869 0.124982 2.061550 0.999759 25.505058 71.533075 0.663437 0.427510 -1.051499 -0.026953 0.040231 0.031405 0.057717 -0.012377 0.028879 0.028713 0.029780 -0.097342 -0.059627 0.017303 0.042323 8.603442 5.224399 1.199197 -2.539151 10.116733 -2.128723 10.469193 -0.002755 107 C 18.511781 13.234504 1.684157 0.589925 24.456849 0.25108510E+03 0.51904509E+04 7.724696 5.586644 0.002576 2.057298 0.999522 22.248707 61.686756 0.635638 0.466136 -1.025749 0.039042 -0.043831 -0.029444 0.065669 -0.012185 0.018385 -0.071535 -0.077976 0.060461 -0.055245 -0.044067 0.099312 9.476315 11.022164 -1.426037 -2.254000 8.323263 4.490864 9.083519 -0.000091 108 C 10.431401 0.074781 2.461460 0.006283 39.743947 0.42756039E+03 0.99296779E+04 10.096733 6.842087 -0.010063 2.002633 0.999179 26.912544 74.897542 0.642329 0.410593 -1.076607 -0.031932 0.024399 0.028410 0.049215 0.010229 0.006107 -0.003015 -0.042730 0.023806 -0.028849 0.008902 0.019947 13.239954 14.482322 -2.605136 -3.196675 11.797670 7.648789 13.439871 0.005582 109 C 10.762280 1.035734 3.541047 -0.150433 39.456017 0.47449923E+03 0.11447724E+05 10.228562 7.378040 -0.199305 1.894216 0.999283 30.835441 90.978879 0.590126 0.430207 -1.051366 -0.015064 -0.017048 -0.019311 0.029840 0.016418 0.025417 -0.035039 -0.011354 -0.015399 -0.052465 0.014791 0.037674 12.773272 11.092614 -1.110325 -1.447306 12.764653 8.530274 14.462550 -0.000813 110 C 9.776550 1.622829 4.223347 0.002034 38.517623 0.41099238E+03 0.94454790E+04 9.819650 6.662419 -0.024980 1.997809 0.999241 26.671651 73.697188 0.658043 0.405006 -1.080939 -0.031700 -0.026289 -0.035594 0.054433 0.005728 0.004375 -0.014954 0.007667 -0.035694 -0.022817 0.008964 0.013853 12.896924 11.667697 0.384254 0.324593 12.223327 8.648683 14.799747 0.009198 111 C 8.405717 1.401283 3.892273 -0.190307 37.982717 0.48875749E+03 0.11901024E+05 9.958576 7.465456 -0.096766 1.926712 0.999330 31.368366 93.535315 0.588254 0.427613 -1.051037 0.031108 0.022351 0.015541 0.041338 -0.024095 -0.024654 -0.037981 -0.031751 -0.019554 -0.058972 0.011979 0.046994 11.663290 12.723907 1.156852 1.349846 10.401191 6.216379 11.864771 -0.001205 112 C 8.145743 0.498486 2.864506 0.127145 39.438243 0.47876636E+03 0.11520641E+05 10.283708 7.477038 -0.154288 1.945013 0.999430 27.849171 80.773547 0.581281 0.437892 -1.051803 -0.030004 -0.011940 -0.022968 0.039627 0.010714 0.019010 0.008839 0.084452 -0.097739 -0.039848 -0.024150 0.063998 12.318567 14.739708 -0.327168 -0.229691 10.612716 5.980662 11.603278 0.000519 113 C 16.131582 13.660979 2.190843 -0.182790 37.027965 0.45830734E+03 0.11032779E+05 9.897704 7.308130 -0.194628 1.899796 0.999384 31.297371 94.213426 0.582225 0.437006 -1.040489 0.002866 0.001612 0.011324 0.011792 0.006970 0.002998 -0.025871 -0.117964 0.080346 -0.072999 0.009168 0.063831 11.591092 14.914410 -1.394236 -1.687808 9.754371 5.054548 10.104494 -0.002217 114 C 10.050426 2.564396 5.354755 0.613677 23.988468 0.22782980E+03 0.46064859E+04 7.662535 5.339214 0.148980 2.120323 0.999544 21.520117 59.422313 0.645612 0.469219 -1.021875 0.014708 0.043906 0.047296 0.066189 -0.018134 0.014694 -0.082372 -0.077003 0.001362 -0.065152 -0.042449 0.107601 9.673784 10.116659 0.869485 -0.206061 8.361352 5.162520 10.543341 -0.000829 115 C 23.160859 10.728334 13.591289 0.095308 28.525459 0.35199963E+03 0.79204371E+04 8.408584 6.448627 -0.012462 2.012877 0.999370 26.663970 77.212708 0.614434 0.443020 -1.038535 0.019838 -0.048325 0.011690 0.053531 -0.004450 -0.016712 0.003384 -0.038293 0.122396 -0.043212 -0.001310 0.044521 9.763270 13.182247 1.932133 1.837155 10.752174 1.501035 5.355389 -0.005124 116 C 21.986061 10.116316 13.182485 -0.200996 32.074414 0.40552303E+03 0.94717337E+04 8.942417 6.829388 -0.104393 1.948185 0.998467 30.040457 89.189461 0.608013 0.431300 -1.043502 0.012872 0.008532 0.010715 0.018796 -0.014113 -0.015112 -0.011097 0.054000 0.122148 -0.053084 0.006303 0.046781 10.276466 12.830764 1.512263 1.618329 12.312140 1.966881 5.686494 0.002585 117 C 21.981896 8.881207 12.957931 0.136921 29.731216 0.40214018E+03 0.93376516E+04 8.683014 6.959224 -0.310487 1.910971 0.999163 27.150311 79.384196 0.584077 0.451622 -1.035473 -0.016093 -0.005425 -0.004671 0.017613 0.013571 -0.013888 0.012913 0.065126 0.062236 -0.049122 0.013734 0.035388 9.774449 10.315964 0.920437 1.640838 12.664092 2.761692 6.343289 -0.005296 118 C 23.085796 8.114111 13.147938 -0.200124 33.092934 0.46223892E+03 0.11072694E+05 9.012286 7.231773 -0.001308 1.966340 0.999495 30.446182 89.339431 0.602650 0.424282 -1.055637 0.016612 0.001100 -0.003011 0.016919 -0.024726 -0.004375 0.003877 -0.063790 0.016998 -0.043360 0.005043 0.038318 10.031195 12.709819 1.956279 2.295609 11.226105 2.027796 6.157661 0.003534 119 C 24.271716 8.781514 13.539469 0.113532 25.145952 0.31152294E+03 0.67535202E+04 7.524261 5.938237 0.259274 2.109959 0.999762 25.282336 70.309307 0.665594 0.424479 -1.056736 -0.014363 0.041601 0.004859 0.044278 -0.022547 -0.015792 -0.011442 -0.004354 0.101571 -0.044388 0.005598 0.038790 8.430436 11.233233 1.425975 1.711570 9.243155 1.105892 4.814919 -0.003817 120 C 8.176256 6.710058 9.108841 0.124842 25.373719 0.31625459E+03 0.68880517E+04 7.630644 6.009292 0.274690 2.120176 0.999755 25.212121 70.479815 0.656758 0.428194 -1.053508 -0.005810 -0.029502 0.031736 0.043718 0.013452 0.021703 -0.026577 0.062922 -0.023934 -0.052412 0.007886 0.044525 8.663857 5.376894 -0.917106 -2.559499 9.831114 2.183215 10.783561 -0.006307 121 C 21.588469 7.549160 10.130851 -0.190266 30.689026 0.41540098E+03 0.97025545E+04 8.605383 6.873864 0.096303 2.013346 0.999275 29.484606 85.838962 0.614783 0.426546 -1.052701 0.020707 0.003208 -0.025273 0.032830 0.012454 0.030983 -0.010471 0.005059 -0.076099 -0.046209 0.012510 0.033699 9.626989 5.858302 -0.890187 -2.576337 10.896444 2.808110 12.126220 0.002662 122 C 21.150518 6.978689 11.213317 0.132742 32.004070 0.43435938E+03 0.10260960E+05 9.111409 7.218865 -0.436232 1.867669 0.999061 27.488450 80.527420 0.576298 0.449904 -1.038584 -0.008772 -0.001119 0.014394 0.016893 -0.000289 0.001462 0.026854 0.049500 -0.026450 -0.042062 0.012830 0.029233 10.501839 6.105719 -0.470928 -2.065504 12.951909 3.407379 12.447889 -0.006650 123 C 21.215866 5.602346 11.348625 -0.195633 32.020781 0.41106009E+03 0.95619313E+04 8.778649 6.797815 0.183107 2.036926 0.999532 29.425298 85.082020 0.624599 0.421565 -1.057348 0.001752 -0.000820 -0.000124 0.001938 0.011344 0.011149 -0.036804 0.021869 -0.030765 -0.048797 0.019916 0.028881 9.975697 5.788120 -1.033750 -2.696843 12.624615 3.002769 11.514358 0.002559 124 C 7.807824 4.910016 10.352526 0.102011 25.124213 0.30286812E+03 0.65404537E+04 7.553153 5.875323 0.123521 2.061214 0.999763 25.506564 71.530353 0.663606 0.427407 -1.051591 0.026371 0.040749 -0.030349 0.057245 0.011414 0.029179 -0.027406 0.029508 -0.097290 -0.058507 0.016138 0.042369 8.602797 5.223908 -1.199024 -2.539025 10.115623 2.128886 10.468860 -0.002756 125 S 16.965754 1.058188 9.076309 -0.097461 157.230186 0.36012861E+04 0.13578935E+06 20.394667 16.581683 0.869302 1.942081 0.999683 70.921398 214.918392 0.567371 0.286306 -1.236223 0.024881 -0.003965 0.012575 0.028159 0.176005 0.067095 -0.499661 0.097255 -0.236204 -0.587616 0.111641 0.475975 24.188496 23.817006 1.879283 1.305669 20.822544 -12.375756 27.925938 -0.001073 126 S 3.888623 1.058172 5.318193 -0.096986 157.092095 0.35968842E+04 0.13557885E+06 20.381649 16.569396 0.872053 1.942843 0.999681 70.896068 214.790533 0.567705 0.286232 -1.236331 -0.025158 -0.003895 -0.012483 0.028353 -0.176066 0.066516 0.499620 0.097182 -0.236709 -0.587424 0.111302 0.476122 24.174666 23.802344 -1.878191 1.305776 20.812073 12.369777 27.909582 -0.001073 127 S 14.315874 7.981415 1.879058 -0.097758 157.264729 0.36021557E+04 0.13583063E+06 20.397780 16.583427 0.870524 1.942275 0.999685 70.931723 214.957883 0.567353 0.286297 -1.236230 -0.024711 -0.004084 0.011766 0.027672 -0.175796 -0.066380 -0.499335 0.097198 -0.238235 -0.587139 0.111395 0.475745 24.192672 23.820559 -1.879292 -1.306066 20.825933 -12.377926 27.931523 -0.001067 128 S 20.441451 7.981458 12.515444 -0.097844 157.256318 0.36019122E+04 0.13581837E+06 20.396637 16.582224 0.869204 1.941944 0.999690 70.931672 214.951229 0.567410 0.286275 -1.236261 0.025206 -0.003480 -0.011335 0.027855 0.175794 -0.066679 0.498681 0.098508 -0.238778 -0.586927 0.112224 0.474702 24.191728 23.817157 1.878257 -1.306633 20.828132 12.379455 27.929895 -0.001070 129 Br 16.764450 7.125435 4.801142 -0.108308 195.214336 0.54448243E+04 0.22268845E+06 21.856407 19.205154 1.573007 2.058648 0.999804 92.877322 272.759326 0.589535 0.254029 -1.302146 -0.019844 0.024091 -0.005284 0.031655 0.143245 -0.199145 -0.087202 0.824730 -0.735369 -0.357624 -0.253588 0.611212 24.181357 39.791682 5.774976 -4.253085 16.163659 -3.012448 16.588729 0.000519 130 Br 17.992881 7.125455 9.593360 -0.108076 195.137495 0.54417817E+04 0.22253137E+06 21.850309 19.198994 1.573586 2.058825 0.999810 92.863441 272.692438 0.589670 0.254008 -1.302182 0.019469 0.024214 0.005560 0.031564 -0.143476 -0.199768 0.087082 0.825596 -0.736053 -0.357796 -0.254244 0.612040 24.175473 39.782301 -5.774261 -4.252522 16.159691 3.011634 16.584427 0.000517 131 Br 14.517138 0.202208 11.998393 -0.108254 195.232182 0.54450794E+04 0.22270270E+06 21.858524 19.205991 1.570504 2.058005 0.999809 92.876937 272.765398 0.589501 0.254039 -1.302126 0.019714 0.024313 -0.005647 0.031806 -0.143382 0.200061 -0.086962 0.824974 -0.734906 -0.357464 -0.254238 0.611702 24.184855 39.798950 -5.776450 4.255466 16.164408 -3.012954 16.591206 0.000523 132 Br 6.337246 0.202169 2.396109 -0.108132 195.188220 0.54433054E+04 0.22261020E+06 21.854111 19.202006 1.571259 2.058253 0.999804 92.869001 272.722641 0.589606 0.254016 -1.302165 -0.019563 0.024017 0.005513 0.031463 0.143049 0.199568 0.086918 0.824962 -0.735588 -0.357436 -0.254012 0.611449 24.180061 39.791848 5.776612 4.254911 16.161723 3.012262 16.586612 0.000520 133 N 25.603620 12.312370 12.399424 -0.213640 35.337754 0.50781739E+03 0.12200653E+05 9.054924 7.343029 0.027427 2.037637 0.999158 27.542921 75.687242 0.640260 0.398175 -1.094791 -0.043816 0.078128 -0.119390 0.149258 0.020087 -0.032705 0.064115 0.016016 -0.061527 -0.087860 0.030744 0.057116 10.373679 6.558524 -0.657058 2.777566 11.930074 -1.663477 12.632438 0.038165 134 N 6.930571 3.143191 7.853640 -0.189594 36.021090 0.48797898E+03 0.11626887E+05 9.213223 7.216129 -0.171396 1.981053 0.998516 27.262633 75.007437 0.642399 0.400165 -1.091633 -0.113969 -0.073600 0.022423 0.137509 -0.061470 0.026003 0.005327 -0.046027 0.096949 -0.086827 0.031508 0.055319 10.734983 14.172093 0.926216 -1.624380 12.115200 -1.013164 5.917655 0.042586 135 N 9.153673 12.312328 1.995078 -0.212634 35.288895 0.50698172E+03 0.12174901E+05 9.045159 7.336051 0.033788 2.039772 0.999144 27.518798 75.589957 0.640722 0.398074 -1.094920 0.043541 0.078112 0.119558 0.149304 -0.019735 -0.032941 -0.064616 0.015237 -0.058965 -0.087923 0.029827 0.058096 10.361408 6.551274 0.654347 2.773777 11.913846 1.658811 12.619102 0.038115 136 N 13.923790 3.143185 6.540862 -0.190370 36.047044 0.48843006E+03 0.11639980E+05 9.216039 7.218290 -0.172815 1.980385 0.998469 27.275698 75.043715 0.642479 0.400035 -1.091754 0.113310 -0.073712 -0.022219 0.136990 0.061571 0.026104 -0.005117 -0.046717 0.098730 -0.087292 0.031743 0.055549 10.738463 14.177317 -0.927529 -1.624458 12.119009 1.013394 5.919064 0.042616 137 N 12.629423 5.389084 5.202173 -0.214334 35.333045 0.50774673E+03 0.12198003E+05 9.051651 7.340686 0.027318 2.037479 0.999103 27.544046 75.676699 0.640630 0.397977 -1.094975 0.043815 0.078170 -0.119185 0.149115 -0.019720 0.033168 0.063757 0.016615 -0.061211 -0.087671 0.030775 0.056896 10.369320 6.556099 0.655932 -2.776274 11.924656 -1.660996 12.627207 0.038135 138 N 10.448061 10.066418 0.656389 -0.190553 36.054161 0.48853860E+03 0.11643000E+05 9.215669 7.217870 -0.167612 1.981861 0.998448 27.281962 75.057864 0.642672 0.399899 -1.091866 0.113817 -0.073283 0.022125 0.137165 0.061500 -0.026220 0.005154 -0.045662 0.100167 -0.087292 0.031866 0.055425 10.738107 14.177103 -0.928766 1.625325 12.117915 -1.013706 5.919302 0.042648 139 N 8.224921 5.389101 9.192329 -0.212453 35.279088 0.50681117E+03 0.12169812E+05 9.043309 7.334629 0.030266 2.038861 0.999123 27.514847 75.576636 0.640807 0.398053 -1.094931 -0.043876 0.077718 0.119806 0.149394 0.020012 0.032939 -0.064831 0.016207 -0.057449 -0.088192 0.030097 0.058095 10.359090 6.550110 -0.654367 -2.773403 11.911110 1.657818 12.616051 0.038132 140 N 24.309248 10.066471 13.738113 -0.191906 36.034531 0.48825509E+03 0.11633219E+05 9.208336 7.212766 -0.167059 1.982369 0.998359 27.273433 74.996515 0.643376 0.399566 -1.092219 -0.112885 -0.072237 -0.021890 0.135795 -0.061628 -0.026625 -0.005700 -0.045135 0.100245 -0.087576 0.032214 0.055362 10.728842 14.164985 0.924397 1.622756 12.106980 1.011818 5.914561 0.042579 141 O 7.666043 5.466629 6.356612 -0.585176 44.806917 0.61902301E+03 0.15413001E+05 10.102999 7.736084 0.155095 2.083620 0.997357 28.529709 76.292239 0.678514 0.362549 -1.136326 0.026644 0.008274 -0.027006 0.038829 0.002381 -0.018269 -0.006197 -0.055190 0.042170 -0.040718 0.013724 0.026994 12.480112 8.742109 -0.864198 0.991723 14.049645 -7.934459 14.648583 0.040899 142 O 9.244037 6.693426 5.369149 -0.577493 29.636900 0.44265671E+03 0.10103064E+05 7.425347 6.385332 0.874375 2.329891 0.999397 26.964816 68.322095 0.776942 0.345407 -1.153842 -0.030400 -0.031714 0.012945 0.045799 0.000976 0.000274 0.045823 0.040357 -0.053007 -0.060441 0.028717 0.031725 8.030794 12.107848 0.294434 0.397172 5.823133 -1.543411 6.161400 -0.000140 143 O 7.785630 9.811646 1.678399 -0.581644 43.902798 0.61954885E+03 0.15404949E+05 9.914965 7.713499 0.279017 2.128287 0.997592 28.258316 75.125008 0.684011 0.360129 -1.140034 -0.037173 0.002763 -0.012623 0.039355 0.016683 -0.025417 0.032732 0.019796 -0.057558 -0.056012 0.023907 0.032105 11.859329 16.761602 4.939764 -3.410640 9.581296 -3.064297 9.235089 0.038209 144 O 5.613985 9.891954 1.209138 -0.531051 40.798075 0.54240416E+03 0.13070304E+05 9.482257 7.241450 0.376285 2.178525 0.998161 27.144229 71.477672 0.701107 0.362543 -1.135995 0.031934 0.016457 0.006332 0.036479 -0.027872 0.017268 0.033786 -0.047073 0.036028 -0.056776 0.006916 0.049860 11.591398 11.747059 -3.043744 5.154149 9.390207 -5.371526 13.636930 0.033531 145 O 13.188301 5.466636 8.037890 -0.584656 44.809823 0.61906478E+03 0.15414820E+05 10.105155 7.737637 0.152980 2.082954 0.997397 28.527506 76.296663 0.678253 0.362670 -1.136193 -0.026809 0.008876 0.026829 0.038953 -0.002321 -0.018036 0.006967 -0.056604 0.041235 -0.041105 0.013157 0.027948 12.482754 8.743530 0.864783 0.992748 14.051755 7.936213 14.652976 0.040958 146 O 11.610298 6.693441 9.025353 -0.577378 29.616922 0.44231617E+03 0.10093065E+05 7.420553 6.381958 0.872175 2.329327 0.999376 26.960188 68.296550 0.777337 0.345308 -1.153957 0.030367 -0.031894 -0.012898 0.045888 -0.001024 0.000486 -0.045469 0.040348 -0.053925 -0.060178 0.028665 0.031513 8.024894 12.097913 -0.295317 0.395401 5.819233 1.541732 6.157537 -0.000140 147 O 13.068682 9.811691 12.716103 -0.582724 44.003538 0.62129669E+03 0.15460253E+05 9.931555 7.725962 0.277979 2.127455 0.997650 28.292525 75.260045 0.683205 0.360278 -1.139846 0.036872 0.002981 0.012094 0.038919 -0.016142 -0.025408 -0.032947 0.019319 -0.058003 -0.055974 0.024050 0.031925 11.880009 16.788225 -4.949137 -3.417887 9.598960 3.072279 9.252843 0.038263 148 O 15.240326 9.892003 13.185364 -0.530160 40.743881 0.54161426E+03 0.13045649E+05 9.471385 7.234135 0.377416 2.179157 0.998208 27.129534 71.408118 0.701804 0.362338 -1.136231 -0.032335 0.015895 -0.007325 0.036768 0.027904 0.018029 -0.033190 -0.045854 0.035899 -0.056829 0.008015 0.048814 11.576523 11.735978 3.040279 5.148085 9.377580 5.361591 13.616012 0.033489 149 O 16.663981 12.389915 13.553863 -0.586005 44.859586 0.61984979E+03 0.15439491E+05 10.112504 7.742580 0.151320 2.082244 0.997334 28.545161 76.360343 0.678021 0.362674 -1.136173 -0.026284 0.007525 -0.026322 0.037951 -0.001748 0.017683 -0.005886 -0.054493 0.041973 -0.040031 0.013873 0.026157 12.492716 8.750285 0.865835 -0.993826 14.063370 -7.943711 14.664493 0.040891 150 O 15.085994 13.616712 12.566400 -0.576852 29.615496 0.44225519E+03 0.10091477E+05 7.421404 6.382128 0.875796 2.330663 0.999420 26.954296 68.284300 0.777204 0.345374 -1.153885 0.030969 -0.031911 0.012867 0.046292 -0.001056 -0.000423 0.045674 0.040832 -0.054302 -0.060533 0.028938 0.031595 8.026328 12.100894 -0.294849 -0.396429 5.819701 -1.542290 6.158389 -0.000139 151 O 9.592988 2.888419 8.875650 -0.582350 43.951950 0.62041407E+03 0.15432219E+05 9.922670 7.719259 0.281260 2.128884 0.997621 28.275366 75.190301 0.683689 0.360164 -1.139979 0.037080 0.003255 -0.012297 0.039201 -0.016286 0.025067 0.032756 0.019124 -0.058068 -0.055677 0.024098 0.031579 11.868911 16.773970 -4.943736 3.414739 9.588782 -3.068022 9.243982 0.038189 152 O 11.764640 2.968727 8.406389 -0.530907 40.761141 0.54187631E+03 0.13053612E+05 9.474117 7.235807 0.384819 2.181253 0.998203 27.135864 71.430589 0.701731 0.362331 -1.136231 -0.032187 0.016179 0.007132 0.036724 0.027532 -0.018343 0.033422 -0.046736 0.036115 -0.057031 0.007856 0.049175 11.580567 11.737791 3.041192 -5.149582 9.380977 -5.364912 13.622933 0.033493 153 O 18.093311 12.389863 0.840639 -0.584645 44.772244 0.61847338E+03 0.15395659E+05 10.096963 7.732178 0.152796 2.083124 0.997337 28.519966 76.253292 0.678758 0.362505 -1.136378 0.026701 0.008650 0.027046 0.038978 0.002480 0.018094 0.006546 -0.055817 0.042688 -0.040957 0.013479 0.027479 12.471356 8.736385 -0.863098 -0.990830 14.038675 7.927243 14.639007 0.040968 154 O 19.671289 13.616668 1.828102 -0.577217 29.621592 0.44239045E+03 0.10095362E+05 7.422123 6.382985 0.873210 2.329727 0.999391 26.959402 68.300518 0.777171 0.345361 -1.153892 -0.030258 -0.032081 -0.013133 0.046013 0.000826 -0.000551 -0.045545 0.040011 -0.053679 -0.060149 0.028585 0.031565 8.026888 12.101854 0.294797 -0.396395 5.820062 1.542107 6.158748 -0.000131 155 O 11.261375 2.888405 5.518852 -0.582155 43.963754 0.62058550E+03 0.15438075E+05 9.925855 7.721573 0.276566 2.127347 0.997614 28.277145 75.207273 0.683397 0.360281 -1.139848 -0.037297 0.003191 0.012300 0.039402 0.016241 0.025246 -0.032933 0.019398 -0.057728 -0.055888 0.024082 0.031806 11.872807 16.781064 4.946320 3.414957 9.592100 3.068391 9.245256 0.038207 156 O 9.089722 2.968717 5.988113 -0.530277 40.785804 0.54223295E+03 0.13065089E+05 9.479952 7.240029 0.376323 2.178681 0.998217 27.140269 71.463240 0.701219 0.362515 -1.136022 0.033002 0.015824 -0.007290 0.037319 -0.028015 -0.017943 -0.034036 -0.045761 0.036362 -0.057227 0.007573 0.049654 11.587731 11.745483 -3.042557 -5.153073 9.386293 5.368163 13.631416 0.033458 157 O 10.427173 5.281090 7.197251 -0.829545 37.498137 0.71094620E+03 0.18644035E+05 9.388457 8.525455 -0.761318 1.762697 0.998296 32.071909 93.118507 0.609219 0.383380 -1.101405 0.000001 -0.085354 -0.000461 0.085356 -0.000421 0.014460 0.000325 -0.025103 0.068257 -0.028052 0.001182 0.026870 10.509354 12.832662 -0.000153 0.378176 8.697903 -0.002412 9.997496 0.057120 158 O 6.951454 12.204317 0.000000 -0.829897 37.494921 0.71085348E+03 0.18640630E+05 9.385008 8.522042 -0.759292 1.763281 0.998286 32.072331 93.111329 0.609659 0.383123 -1.101611 0.000067 -0.085605 -0.000284 0.085606 -0.000594 -0.015017 0.000478 -0.025237 0.068750 -0.028472 0.001152 0.027321 10.505557 12.825757 0.000061 -0.379311 8.694828 -0.001133 9.996085 0.057143 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 8.001681 The total net atomic charge of the unit cell is -0.000000 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= 151022 The rms potential error without charges in kcal/mol is= 4.88885 The rms potential error with partial charges in kcal/mol is= 0.98849 The RRMSE value at monopole order= 0.20219 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.98593 The RRMSE value at monopole order with cloud penetration is= 0.20167 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.97945 The RRMSE value at dipole order= 0.20034 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.96938 The RRMSE value at dipole order with cloud penetration= 0.19828 ****************************************************** 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.