720 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 20.130800 0.000000 0.000000 }, { 0.000000 27.409900 0.000000 }, { 0.000000 0.000000 45.333800 }] Zn 13.816976 6.825887 26.755555 0.948655 Zn 14.674951 3.535329 26.475393 0.982727 Zn 14.904442 5.108931 29.340489 0.956901 Zn 0.510517 18.638732 29.503690 1.058926 Zn 9.243661 21.585844 26.513020 0.956785 Zn 11.596951 23.752871 26.612301 1.063727 Zn 1.827474 20.583190 41.472720 0.935767 Zn 11.442749 23.897870 41.572455 0.970889 Zn 10.950149 22.243134 38.805279 0.959680 Zn 5.084637 8.876422 38.570450 1.053269 Zn 6.587804 8.611368 41.593308 0.966355 Zn 13.499916 5.168959 41.493120 1.067574 Zn 3.751576 20.584013 18.578245 0.948654 Zn 4.609551 23.874571 18.858407 0.982726 Zn 4.839042 22.300969 15.993311 0.956902 Zn 10.575917 8.771168 15.830110 1.058926 Zn 19.309061 5.824056 18.820780 0.956784 Zn 1.531551 3.657029 18.721499 1.063727 Zn 11.892874 6.826710 3.861080 0.935768 Zn 1.377349 3.512030 3.761345 0.970890 Zn 0.884749 5.166766 6.528521 0.959680 Zn 15.150037 18.533478 6.763350 1.053269 Zn 16.653204 18.798532 3.740492 0.966355 Zn 3.434516 22.240941 3.840680 1.067573 Zn 13.816976 20.530837 18.578245 0.948653 Zn 14.674951 17.240279 18.858407 0.982727 Zn 14.904442 18.813881 15.993311 0.956902 Zn 0.510517 4.933782 15.830110 1.058926 Zn 9.243661 7.880894 18.820780 0.956784 Zn 11.596951 10.047921 18.721499 1.063727 Zn 1.827474 6.878240 3.861080 0.935764 Zn 11.442749 10.192920 3.761345 0.970890 Zn 10.950149 8.538184 6.528521 0.959680 Zn 5.084637 22.581372 6.763350 1.053269 Zn 6.587804 22.316318 3.740492 0.966355 Zn 13.499916 18.873909 3.840680 1.067573 Zn 3.751576 6.879063 26.755555 0.948653 Zn 4.609551 10.169621 26.475393 0.982727 Zn 4.839042 8.596019 29.340489 0.956902 Zn 10.575917 22.476118 29.503690 1.058926 Zn 19.309061 19.529006 26.513020 0.956785 Zn 1.531551 17.361979 26.612301 1.063727 Zn 11.892874 20.531660 41.472720 0.935770 Zn 1.377349 17.216980 41.572455 0.970889 Zn 0.884749 18.871716 38.805279 0.959680 Zn 15.150037 4.828528 38.570450 1.053269 Zn 16.653204 5.093582 41.593308 0.966355 Zn 3.434516 8.535991 41.493120 1.067574 H 15.855018 5.462793 27.191213 0.433155 H 7.702044 21.522253 36.208106 0.133727 H 5.827867 20.908272 39.694275 0.128706 H 3.836930 20.406671 36.248906 0.134480 H 3.601400 20.527274 31.828861 0.125777 H 5.360832 20.746553 28.247491 0.131841 H 7.551063 21.226227 31.565925 0.126496 H 14.037207 1.691191 31.729127 0.133288 H 13.231975 0.016446 28.184023 0.131541 H 12.434795 25.447351 31.579525 0.127325 H 12.148938 25.378826 36.212639 0.131560 H 13.139373 27.209808 39.635341 0.131428 H 14.105652 1.482876 36.140105 0.124929 H 11.857041 6.405694 31.955796 0.132339 H 9.880197 6.953892 28.487760 0.131751 H 8.088555 7.721369 31.996596 0.129961 H 8.336164 8.050288 36.534509 0.126261 H 10.234499 7.200581 39.948145 0.129036 H 11.889250 6.227529 36.475575 0.131116 H 6.268731 4.399289 43.175911 0.130201 H 3.625557 6.455031 0.036267 0.127667 H 4.750869 2.771141 1.183212 0.137853 H 6.266718 26.817846 1.146945 0.133881 H 8.662283 23.767124 0.226669 0.126955 H 8.547538 26.974083 43.157778 0.131064 H 11.428255 21.560627 27.372548 0.434280 H 9.745320 26.417662 24.063181 0.128318 H 7.345729 23.375163 23.083971 0.134422 H 7.426252 26.675315 20.799147 0.134147 H 9.445371 3.996363 20.821814 0.131134 H 11.923473 6.356356 22.898102 0.126586 H 11.303444 2.584754 24.067714 0.129585 H 20.092551 19.014248 40.972688 0.430513 H 4.990425 10.089584 40.709752 0.437871 H 5.789618 21.947107 18.142587 0.433155 H 17.767444 5.887647 9.125694 0.133727 H 15.893267 6.501628 5.639525 0.128706 H 13.902330 7.003229 9.084894 0.134480 H 13.666800 6.882626 13.504939 0.125777 H 15.426232 6.663347 17.086309 0.131840 H 17.616463 6.183673 13.767875 0.126496 H 3.971807 25.718709 13.604673 0.133288 H 3.166575 -0.016446 17.149777 0.131540 H 2.369395 1.962549 13.754275 0.127324 H 2.083538 2.031074 9.121161 0.131560 H 3.073973 0.200092 5.698459 0.131428 H 4.040252 25.927024 9.193695 0.124929 H 1.791641 21.004206 13.378004 0.132339 H 19.945597 20.456008 16.846040 0.131751 H 18.153955 19.688531 13.337204 0.129961 H 18.401564 19.359612 8.799291 0.126261 H 0.169099 20.209319 5.385655 0.129036 H 1.823850 21.182371 8.858225 0.131116 H 16.334131 23.010611 2.157889 0.130201 H 13.690957 20.954869 -0.036267 0.127667 H 14.816269 24.638759 44.150588 0.137853 H 16.332118 0.592054 44.186855 0.133881 H 18.727683 3.642776 45.107131 0.126955 H 18.612938 0.435817 2.176022 0.131064 H 1.362855 5.849273 17.961252 0.434280 H 19.810720 0.992238 21.270619 0.128318 H 17.411129 4.034737 22.249829 0.134423 H 17.491652 0.734585 24.534653 0.134147 H 19.510771 23.413537 24.511986 0.131135 H 1.858073 21.053544 22.435698 0.126587 H 1.238044 24.825146 21.266086 0.129585 H 10.027151 8.395652 4.361112 0.430513 H 15.055825 17.320316 4.624048 0.437871 H 15.855018 19.167743 18.142587 0.433155 H 7.702044 7.817303 9.125694 0.133727 H 5.827867 7.203322 5.639525 0.128706 H 3.836930 6.701721 9.084894 0.134480 H 3.601400 6.822324 13.504939 0.125777 H 5.360832 7.041603 17.086309 0.131840 H 7.551063 7.521277 13.767875 0.126496 H 14.037207 15.396141 13.604673 0.133288 H 13.231975 13.721396 17.149777 0.131540 H 12.434795 11.742401 13.754275 0.127324 H 12.148938 11.673876 9.121161 0.131560 H 13.139373 13.504858 5.698459 0.131428 H 14.105652 15.187826 9.193695 0.124929 H 11.857041 20.110644 13.378004 0.132339 H 9.880197 20.658842 16.846040 0.131751 H 8.088555 21.426319 13.337204 0.129961 H 8.336164 21.755238 8.799291 0.126261 H 10.234499 20.905531 5.385655 0.129036 H 11.889250 19.932479 8.858225 0.131116 H 6.268731 18.104239 2.157889 0.130201 H 3.625557 20.159981 -0.036267 0.127667 H 4.750869 16.476091 44.150588 0.137853 H 6.266718 13.112896 44.186855 0.133881 H 8.662283 10.062174 45.107131 0.126955 H 8.547538 13.269133 2.176022 0.131064 H 11.428255 7.855677 17.961252 0.434280 H 9.745320 12.712712 21.270619 0.128319 H 7.345729 9.670213 22.249829 0.134423 H 7.426252 12.970365 24.534653 0.134147 H 9.445371 17.701313 24.511986 0.131135 H 11.923473 20.061306 22.435698 0.126587 H 11.303444 16.289704 21.266086 0.129585 H 20.092551 5.309298 4.361112 0.430513 H 4.990425 23.794534 4.624048 0.437871 H 5.789618 8.242157 27.191213 0.433155 H 17.767444 19.592597 36.208106 0.133727 H 15.893267 20.206578 39.694275 0.128706 H 13.902330 20.708179 36.248906 0.134480 H 13.666800 20.587576 31.828861 0.125777 H 15.426232 20.368297 28.247491 0.131841 H 17.616463 19.888623 31.565925 0.126496 H 3.971807 12.013759 31.729127 0.133288 H 3.166575 13.688504 28.184023 0.131541 H 2.369395 15.667499 31.579525 0.127325 H 2.083538 15.736024 36.212639 0.131560 H 3.073973 13.905042 39.635341 0.131428 H 4.040252 12.222074 36.140105 0.124929 H 1.791641 7.299256 31.955796 0.132339 H 19.945597 6.751058 28.487760 0.131751 H 18.153955 5.983581 31.996596 0.129961 H 18.401564 5.654662 36.534509 0.126261 H 0.169099 6.504369 39.948145 0.129036 H 1.823850 7.477421 36.475575 0.131116 H 16.334131 9.305661 43.175911 0.130201 H 13.690957 7.249919 0.036267 0.127667 H 14.816269 10.933809 1.183212 0.137853 H 16.332118 14.297004 1.146945 0.133881 H 18.727683 17.347726 0.226669 0.126955 H 18.612938 14.140767 43.157778 0.131064 H 1.362855 19.554223 27.372548 0.434280 H 19.810720 14.697188 24.063181 0.128318 H 17.411129 17.739687 23.083971 0.134422 H 17.491652 14.439535 20.799147 0.134147 H 19.510771 9.708587 20.821814 0.131134 H 1.858073 7.348594 22.898102 0.126586 H 1.238044 11.120196 24.067714 0.129585 H 10.027151 22.100602 40.972688 0.430512 H 15.055825 3.615366 40.709752 0.437871 C 5.767474 20.960351 35.989144 0.155143 C 6.937074 21.289269 36.680031 -0.138479 C 6.963244 21.267341 38.050472 -0.003794 C 5.811762 20.919236 38.764932 -0.117942 C 4.644176 20.584835 38.084472 -0.022030 C 4.620019 20.617727 36.704058 -0.147879 C 8.213366 21.634634 38.791226 0.581588 C 3.412171 20.138054 38.814346 0.607268 C 5.572205 20.911013 31.946276 0.155518 C 4.360331 20.661583 31.309789 -0.138923 C 4.247599 20.606763 29.942975 -0.008190 C 5.409146 20.782186 29.173207 -0.111044 C 6.623033 21.004206 29.784307 -0.025203 C 6.725700 21.072731 31.165174 -0.155116 C 2.933058 20.291549 29.282915 0.605817 C 7.865104 21.135774 28.958778 0.601491 C 5.711108 21.028875 34.539822 -0.108054 C 5.658768 20.960351 33.358423 -0.095457 C 13.195739 27.272851 31.885075 0.168776 C 13.696996 0.984015 31.233628 -0.131048 C 13.692970 1.052540 29.865001 -0.012809 C 13.217883 -0.027410 29.114726 -0.113184 C 12.734744 26.258684 29.735346 -0.033923 C 12.742796 26.209346 31.146587 -0.146678 C 14.188188 2.269540 29.146007 0.613264 C 12.261670 25.058131 28.973738 0.631911 C 13.119242 27.152247 35.931570 0.148271 C 12.547528 26.091484 36.655097 -0.155867 C 12.587789 26.124376 38.045485 -0.019222 C 13.143399 27.196103 38.705092 -0.113687 C 13.694983 0.827779 38.024178 -0.010299 C 13.703036 0.792146 36.617017 -0.152083 C 11.965748 24.959455 38.831573 0.614156 C 14.292868 2.028333 38.746346 0.595387 C 13.149439 27.215290 33.300849 -0.125862 C 13.107164 27.146765 34.505822 -0.088824 C 9.978838 7.074495 32.207398 0.152808 C 11.092071 6.668829 31.499284 -0.143452 C 11.075966 6.649642 30.103457 -0.030291 C 9.902341 6.992265 29.415289 -0.115124 C 8.768976 7.384227 30.124763 -0.003942 C 8.833395 7.436306 31.517418 -0.136213 C 12.316023 6.197378 29.345929 0.602849 C 7.508788 7.776189 29.401236 0.574483 C 10.089557 7.181394 36.259333 0.169857 C 9.074965 7.710405 36.983314 -0.138306 C 9.091069 7.762484 38.377328 -0.026614 C 10.188198 7.181394 39.019708 -0.104022 C 11.192725 6.589340 38.314768 -0.026837 C 11.180646 6.600304 36.951580 -0.125280 C 8.001993 8.357279 39.139390 0.620471 C 12.320050 5.934243 39.053255 0.627554 C 10.011047 7.126574 33.617279 -0.081279 C 10.045269 7.129315 34.826332 -0.133557 C 5.630585 3.368677 44.770754 0.168176 C 5.701043 4.440404 43.908959 -0.158866 C 4.960229 5.558728 44.112054 -0.010349 C 4.132853 5.687554 45.239052 -0.128105 C 4.090579 4.632273 0.831422 -0.012487 C 4.807235 3.481057 0.586619 -0.134712 C 4.994451 6.734612 43.109724 0.625027 C 3.224954 4.752877 2.051354 0.643910 C 7.337677 27.138542 44.794781 0.142166 C 6.892786 26.431367 0.576193 -0.144007 C 7.377938 25.159547 0.845929 -0.009028 C 8.307981 24.603126 0.023120 -0.119180 C 8.732741 25.271928 44.214962 0.000350 C 8.259667 26.530042 43.922105 -0.150729 C 6.826354 24.392070 2.005567 0.591387 C 9.717137 24.583939 43.311459 0.566614 C 6.321071 2.132490 44.589419 -0.118238 C 6.820315 1.060763 44.582166 -0.083885 C 8.622022 26.798659 22.399431 0.154899 C 9.109187 26.050369 23.494242 -0.149496 C 8.636113 24.770327 23.719097 -0.017719 C 7.698018 24.213906 22.889942 -0.105258 C 7.275271 24.899153 21.760224 0.000464 C 7.732240 26.203864 21.540808 -0.148463 C 9.217893 24.022036 24.900950 0.622622 C 6.290875 24.263243 20.832241 0.576284 C 10.260669 3.075391 22.437511 0.153086 C 10.025138 4.125190 21.537635 -0.138101 C 10.637115 5.342190 21.702197 0.000282 C 11.504752 5.534059 22.782955 -0.112400 C 11.740283 4.508929 23.679657 -0.017721 C 11.126293 3.283706 23.479735 -0.145648 C 10.371388 6.485182 20.772400 0.587966 C 12.672339 4.730949 24.846549 0.641624 C 9.137370 0.707175 22.240762 -0.098173 C 9.610444 1.792607 22.278843 -0.093042 C 15.832874 6.449549 9.344656 0.155143 C 17.002474 6.120631 8.653769 -0.138479 C 17.028644 6.142559 7.283328 -0.003794 C 15.877162 6.490664 6.568868 -0.117942 C 14.709576 6.825065 7.249328 -0.022030 C 14.685419 6.792173 8.629742 -0.147880 C 18.278766 5.775266 6.542574 0.581588 C 13.477571 7.271846 6.519454 0.607268 C 15.637605 6.498887 13.387524 0.155518 C 14.425731 6.748317 14.024011 -0.138923 C 14.312999 6.803137 15.390825 -0.008190 C 15.474546 6.627714 16.160593 -0.111044 C 16.688433 6.405694 15.549493 -0.025203 C 16.791100 6.337169 14.168626 -0.155116 C 12.998458 7.118351 16.050885 0.605817 C 17.930504 6.274126 16.375022 0.601490 C 15.776508 6.381025 10.793978 -0.108054 C 15.724168 6.449549 11.975377 -0.095457 C 3.130339 0.137050 13.448725 0.168776 C 3.631596 26.425885 14.100172 -0.131048 C 3.627570 26.357360 15.468799 -0.012809 C 3.152483 0.027410 16.219074 -0.113183 C 2.669344 1.151216 15.598454 -0.033923 C 2.677396 1.200554 14.187213 -0.146678 C 4.122788 25.140360 16.187793 0.613264 C 2.196270 2.351769 16.360062 0.631911 C 3.053842 0.257653 9.402230 0.148271 C 2.482128 1.318416 8.678703 -0.155867 C 2.522389 1.285524 7.288315 -0.019222 C 3.077999 0.213797 6.628708 -0.113687 C 3.629583 26.582121 7.309622 -0.010299 C 3.637636 26.617754 8.716783 -0.152083 C 1.900348 2.450445 6.502227 0.614156 C 4.227468 25.381567 6.587454 0.595387 C 3.084039 0.194610 12.032951 -0.125862 C 3.041764 0.263135 10.827978 -0.088824 C 20.044238 20.335405 13.126402 0.152808 C 1.026671 20.741071 13.834516 -0.143452 C 1.010566 20.760258 15.230343 -0.030291 C 19.967741 20.417635 15.918511 -0.115124 C 18.834376 20.025673 15.209037 -0.003942 C 18.898795 19.973594 13.816382 -0.136213 C 2.250623 21.212522 15.987871 0.602849 C 17.574188 19.633711 15.932564 0.574484 C 0.024157 20.228506 9.074467 0.169857 C 19.140365 19.699495 8.350486 -0.138306 C 19.156469 19.647416 6.956472 -0.026614 C 0.122798 20.228506 6.314092 -0.104022 C 1.127325 20.820560 7.019032 -0.026837 C 1.115246 20.809596 8.382220 -0.125280 C 18.067393 19.052621 6.194410 0.620471 C 2.254650 21.475657 6.280545 0.627554 C 20.076447 20.283326 11.716521 -0.081279 C -0.020131 20.280585 10.507468 -0.133557 C 15.695985 24.041223 0.563046 0.168177 C 15.766443 22.969496 1.424841 -0.158866 C 15.025629 21.851172 1.221746 -0.010348 C 14.198253 21.722346 0.094748 -0.128105 C 14.155979 22.777627 44.502378 -0.012487 C 14.872635 23.928843 44.747181 -0.134712 C 15.059851 20.675288 2.224076 0.625027 C 13.290354 22.657023 43.282446 0.643910 C 17.403077 0.271358 0.539019 0.142166 C 16.958186 0.978533 44.757607 -0.144008 C 17.443338 2.250353 44.487871 -0.009028 C 18.373381 2.806774 -0.023120 -0.119180 C 18.798141 2.137972 1.118838 0.000350 C 18.325067 0.879858 1.411695 -0.150729 C 16.891754 3.017830 43.328233 0.591388 C 19.782537 2.825961 2.022341 0.566614 C 16.386471 25.277410 0.744381 -0.118238 C 16.885715 26.349137 0.751634 -0.083885 C 18.687422 0.611241 22.934369 0.154899 C 19.174587 1.359531 21.839558 -0.149496 C 18.701513 2.639573 21.614703 -0.017719 C 17.763418 3.195994 22.443858 -0.105258 C 17.340671 2.510747 23.573576 0.000465 C 17.797640 1.206036 23.792992 -0.148464 C 19.283293 3.387864 20.432850 0.622622 C 16.356275 3.146657 24.501559 0.576285 C 0.195269 24.334509 22.896289 0.153086 C 20.090538 23.284710 23.796165 -0.138101 C 0.571715 22.067710 23.631603 0.000282 C 1.439352 21.875841 22.550845 -0.112400 C 1.674883 22.900971 21.654143 -0.017721 C 1.060893 24.126194 21.854065 -0.145648 C 0.305988 20.924718 24.561400 0.587966 C 2.606939 22.678951 20.487251 0.641624 C 19.202770 26.702725 23.093038 -0.098174 C 19.675844 25.617293 23.054957 -0.093042 C 5.767474 7.255401 9.344656 0.155143 C 6.937074 7.584319 8.653769 -0.138479 C 6.963244 7.562391 7.283328 -0.003794 C 5.811762 7.214286 6.568868 -0.117942 C 4.644176 6.879885 7.249328 -0.022030 C 4.620019 6.912777 8.629742 -0.147879 C 8.213366 7.929684 6.542574 0.581588 C 3.412171 6.433104 6.519454 0.607268 C 5.572205 7.206063 13.387524 0.155518 C 4.360331 6.956633 14.024011 -0.138923 C 4.247599 6.901813 15.390825 -0.008190 C 5.409146 7.077236 16.160593 -0.111044 C 6.623033 7.299256 15.549493 -0.025203 C 6.725700 7.367781 14.168626 -0.155116 C 2.933058 6.586599 16.050885 0.605817 C 7.865104 7.430824 16.375022 0.601490 C 5.711108 7.323925 10.793978 -0.108054 C 5.658768 7.255401 11.975377 -0.095457 C 13.195739 13.567901 13.448725 0.168776 C 13.696996 14.688965 14.100172 -0.131047 C 13.692970 14.757490 15.468799 -0.012809 C 13.217883 13.677540 16.219074 -0.113184 C 12.734744 12.553734 15.598454 -0.033923 C 12.742796 12.504396 14.187213 -0.146678 C 14.188188 15.974490 16.187793 0.613264 C 12.261670 11.353181 16.360062 0.631911 C 13.119242 13.447297 9.402230 0.148271 C 12.547528 12.386534 8.678703 -0.155867 C 12.587789 12.419426 7.288315 -0.019222 C 13.143399 13.491153 6.628708 -0.113687 C 13.694983 14.532729 7.309622 -0.010299 C 13.703036 14.497096 8.716783 -0.152083 C 11.965748 11.254505 6.502227 0.614156 C 14.292868 15.733283 6.587454 0.595387 C 13.149439 13.510340 12.032951 -0.125862 C 13.107164 13.441815 10.827978 -0.088824 C 9.978838 20.779445 13.126402 0.152808 C 11.092071 20.373779 13.834516 -0.143452 C 11.075966 20.354592 15.230343 -0.030291 C 9.902341 20.697215 15.918511 -0.115124 C 8.768976 21.089177 15.209037 -0.003942 C 8.833395 21.141256 13.816382 -0.136213 C 12.316023 19.902328 15.987871 0.602849 C 7.508788 21.481139 15.932564 0.574484 C 10.089557 20.886344 9.074467 0.169857 C 9.074965 21.415355 8.350486 -0.138306 C 9.091069 21.467434 6.956472 -0.026614 C 10.188198 20.886344 6.314092 -0.104022 C 11.192725 20.294290 7.019032 -0.026837 C 11.180646 20.305254 8.382220 -0.125280 C 8.001993 22.062229 6.194410 0.620471 C 12.320050 19.639193 6.280545 0.627554 C 10.011047 20.831524 11.716521 -0.081279 C 10.045269 20.834265 10.507468 -0.133557 C 5.630585 17.073627 0.563046 0.168177 C 5.701043 18.145354 1.424841 -0.158866 C 4.960229 19.263678 1.221746 -0.010349 C 4.132853 19.392504 0.094748 -0.128105 C 4.090579 18.337223 44.502378 -0.012487 C 4.807235 17.186007 44.747181 -0.134712 C 4.994451 20.439562 2.224076 0.625027 C 3.224954 18.457827 43.282446 0.643910 C 7.337677 13.433592 0.539019 0.142166 C 6.892786 12.726417 44.757607 -0.144007 C 7.377938 11.454597 44.487871 -0.009028 C 8.307981 10.898176 -0.023120 -0.119180 C 8.732741 11.566978 1.118838 0.000350 C 8.259667 12.825092 1.411695 -0.150729 C 6.826354 10.687120 43.328233 0.591387 C 9.717137 10.878989 2.022341 0.566614 C 6.321071 15.837440 0.744381 -0.118238 C 6.820315 14.765713 0.751634 -0.083885 C 8.622022 13.093709 22.934369 0.154899 C 9.109187 12.345419 21.839558 -0.149496 C 8.636113 11.065377 21.614703 -0.017719 C 7.698018 10.508956 22.443858 -0.105258 C 7.275271 11.194203 23.573576 0.000465 C 7.732240 12.498914 23.792992 -0.148464 C 9.217893 10.317086 20.432850 0.622622 C 6.290875 10.558293 24.501559 0.576285 C 10.260669 16.780341 22.896289 0.153086 C 10.025138 17.830140 23.796165 -0.138101 C 10.637115 19.047140 23.631603 0.000282 C 11.504752 19.239009 22.550845 -0.112400 C 11.740283 18.213879 21.654143 -0.017721 C 11.126293 16.988656 21.854065 -0.145648 C 10.371388 20.190132 24.561400 0.587966 C 12.672339 18.435899 20.487251 0.641624 C 9.137370 14.412125 23.093038 -0.098174 C 9.610444 15.497557 23.054957 -0.093042 C 15.832874 20.154499 35.989144 0.155143 C 17.002474 19.825581 36.680031 -0.138479 C 17.028644 19.847509 38.050472 -0.003794 C 15.877162 20.195614 38.764932 -0.117942 C 14.709576 20.530015 38.084472 -0.022030 C 14.685419 20.497123 36.704058 -0.147879 C 18.278766 19.480216 38.791226 0.581588 C 13.477571 20.976796 38.814346 0.607268 C 15.637605 20.203837 31.946276 0.155518 C 14.425731 20.453267 31.309789 -0.138923 C 14.312999 20.508087 29.942975 -0.008190 C 15.474546 20.332664 29.173207 -0.111044 C 16.688433 20.110644 29.784307 -0.025203 C 16.791100 20.042119 31.165174 -0.155116 C 12.998458 20.823301 29.282915 0.605817 C 17.930504 19.979076 28.958778 0.601491 C 15.776508 20.085975 34.539822 -0.108054 C 15.724168 20.154499 33.358423 -0.095457 C 3.130339 13.842000 31.885075 0.168776 C 3.631596 12.720935 31.233628 -0.131047 C 3.627570 12.652410 29.865001 -0.012809 C 3.152483 13.732360 29.114726 -0.113184 C 2.669344 14.856166 29.735346 -0.033923 C 2.677396 14.905504 31.146587 -0.146678 C 4.122788 11.435410 29.146007 0.613264 C 2.196270 16.056719 28.973738 0.631911 C 3.053842 13.962603 35.931570 0.148271 C 2.482128 15.023366 36.655097 -0.155867 C 2.522389 14.990474 38.045485 -0.019222 C 3.077999 13.918747 38.705092 -0.113687 C 3.629583 12.877171 38.024178 -0.010299 C 3.637636 12.912804 36.617017 -0.152083 C 1.900348 16.155395 38.831573 0.614156 C 4.227468 11.676617 38.746346 0.595387 C 3.084039 13.899560 33.300849 -0.125862 C 3.041764 13.968085 34.505822 -0.088824 C 20.044238 6.630455 32.207398 0.152808 C 1.026671 7.036121 31.499284 -0.143452 C 1.010566 7.055308 30.103457 -0.030291 C 19.967741 6.712685 29.415289 -0.115124 C 18.834376 6.320723 30.124763 -0.003942 C 18.898795 6.268644 31.517418 -0.136213 C 2.250623 7.507572 29.345929 0.602849 C 17.574188 5.928761 29.401236 0.574483 C 0.024157 6.523556 36.259333 0.169857 C 19.140365 5.994545 36.983314 -0.138306 C 19.156469 5.942466 38.377328 -0.026614 C 0.122798 6.523556 39.019708 -0.104022 C 1.127325 7.115610 38.314768 -0.026837 C 1.115246 7.104646 36.951580 -0.125280 C 18.067393 5.347671 39.139390 0.620471 C 2.254650 7.770707 39.053255 0.627554 C 20.076447 6.578376 33.617279 -0.081279 C -0.020131 6.575635 34.826332 -0.133557 C 15.695985 10.336273 44.770754 0.168176 C 15.766443 9.264546 43.908959 -0.158866 C 15.025629 8.146222 44.112054 -0.010349 C 14.198253 8.017396 45.239052 -0.128105 C 14.155979 9.072677 0.831422 -0.012487 C 14.872635 10.223893 0.586619 -0.134712 C 15.059851 6.970338 43.109724 0.625027 C 13.290354 8.952073 2.051354 0.643910 C 17.403077 13.976308 44.794781 0.142166 C 16.958186 14.683483 0.576193 -0.144007 C 17.443338 15.955303 0.845929 -0.009028 C 18.373381 16.511724 0.023120 -0.119180 C 18.798141 15.842922 44.214962 0.000350 C 18.325067 14.584808 43.922105 -0.150729 C 16.891754 16.722780 2.005567 0.591388 C 19.782537 16.530911 43.311459 0.566614 C 16.386471 11.572460 44.589419 -0.118238 C 16.885715 12.644187 44.582166 -0.083885 C 18.687422 14.316191 22.399431 0.154899 C 19.174587 15.064481 23.494242 -0.149496 C 18.701513 16.344523 23.719097 -0.017719 C 17.763418 16.900944 22.889942 -0.105258 C 17.340671 16.215697 21.760224 0.000464 C 17.797640 14.910986 21.540808 -0.148463 C 19.283293 17.092814 24.900950 0.622622 C 16.356275 16.851607 20.832241 0.576284 C 0.195269 10.629559 22.437511 0.153086 C 20.090538 9.579760 21.537635 -0.138101 C 0.571715 8.362760 21.702197 0.000282 C 1.439352 8.170891 22.782955 -0.112400 C 1.674883 9.196021 23.679657 -0.017721 C 1.060893 10.421244 23.479735 -0.145648 C 0.305988 7.219768 20.772400 0.587966 C 2.606939 8.974001 24.846549 0.641624 C 19.202770 12.997775 22.240762 -0.098173 C 19.675844 11.912343 22.278843 -0.093042 O 8.211353 21.738792 40.004358 -0.545111 O 9.254129 21.799368 38.016925 -0.591976 O 3.423846 20.167108 40.072359 -0.554589 O 2.431801 19.795978 38.092179 -0.531922 O 2.878704 20.365556 28.025808 -0.573898 O 2.001002 19.935768 30.022309 -0.582344 O 7.728214 21.259118 27.700765 -0.502171 O 8.988402 21.141256 29.573958 -0.584222 O 15.052403 5.247899 27.373455 -0.904275 O 14.127795 2.272281 27.904314 -0.535934 O 14.641131 3.207506 29.865907 -0.563701 O 12.146925 25.230813 27.722072 -0.552075 O 12.014061 24.035741 29.588918 -0.561052 O 12.134846 25.002488 40.061479 -0.538075 O 11.404098 24.071648 38.179220 -0.550369 O 14.331117 1.987218 39.971265 -0.535529 O 14.763929 2.940534 37.993804 -0.604404 O 12.297906 6.252198 28.117383 -0.536005 O 13.296393 5.846532 30.092123 -0.537512 O 7.528919 7.820044 28.150476 -0.556717 O 6.504261 8.043983 30.151510 -0.570579 O 8.020111 8.151704 40.390149 -0.526645 O 7.134356 9.017857 38.543250 -0.563623 O 12.303945 6.079516 40.321242 -0.550573 O 13.183661 5.333967 38.379595 -0.553780 O 3.919467 7.402043 43.001829 -0.577754 O 6.045279 6.908391 42.478224 -0.531663 O 2.814286 5.872845 2.353278 -0.564317 O 2.997476 3.677586 2.680588 -0.533082 O 7.343716 23.299785 2.278023 -0.565505 O 5.880207 24.871743 2.629360 -0.558463 O 10.133845 23.438205 43.581195 -0.562064 O 10.131832 25.223412 42.286009 -0.559649 O 10.851709 22.179817 27.456416 -0.941313 O 8.575721 23.009241 25.306687 -0.530856 O 10.310996 24.448260 25.350208 -0.576731 O 5.882220 23.125733 21.056190 -0.552136 O 5.964756 24.918340 19.787297 -0.573102 O 11.017587 7.524566 20.857628 -0.570941 O 9.445371 6.279060 19.897911 -0.574289 O 13.006510 5.872297 25.124445 -0.548735 O 13.012549 3.666074 25.466715 -0.556901 O 0.778659 18.908994 40.762793 -0.894167 O 5.014582 9.245633 40.613645 -0.957052 O 18.276753 5.671108 5.329442 -0.545111 O 19.319529 5.610532 7.316875 -0.591976 O 13.489246 7.242792 5.261441 -0.554589 O 12.497201 7.613922 7.241621 -0.531922 O 12.944104 7.044344 17.307992 -0.573898 O 12.066402 7.474132 15.311491 -0.582344 O 17.793614 6.150782 17.633035 -0.502171 O 19.053802 6.268644 15.759842 -0.584222 O 4.987003 22.162001 17.960345 -0.904275 O 4.062395 25.137619 17.429486 -0.535934 O 4.575731 24.202394 15.467893 -0.563701 O 2.081525 2.179087 17.611728 -0.552075 O 1.948661 3.374159 15.744882 -0.561052 O 2.069446 2.407412 5.272321 -0.538075 O 1.338698 3.338252 7.154580 -0.550369 O 4.265717 25.422682 5.362535 -0.535529 O 4.698529 24.469366 7.339996 -0.604404 O 2.232506 21.157702 17.216417 -0.536004 O 3.230993 21.563368 15.241677 -0.537512 O 17.594319 19.589856 17.183324 -0.556717 O 16.569661 19.365917 15.182290 -0.570579 O 18.085511 19.258196 4.943651 -0.526645 O 17.199756 18.392043 6.790550 -0.563623 O 2.238545 21.330384 5.012558 -0.550573 O 3.118261 22.075933 6.954205 -0.553780 O 13.984867 20.007857 2.331971 -0.577754 O 16.110679 20.501509 2.855576 -0.531663 O 12.879686 21.537055 42.980522 -0.564318 O 13.062876 23.732314 42.653212 -0.533082 O 17.409116 4.110115 43.055777 -0.565505 O 15.945607 2.538157 42.704440 -0.558463 O 0.068445 3.971695 1.752605 -0.562064 O 0.066432 2.186488 3.047791 -0.559649 O 0.786309 5.230083 17.877384 -0.941313 O 18.641121 4.400659 20.027113 -0.530856 O 0.245596 2.961640 19.983592 -0.576731 O 15.947620 4.284167 24.277610 -0.552137 O 16.030156 2.491560 25.546503 -0.573102 O 0.952187 19.885334 24.476172 -0.570941 O 19.510771 21.130840 25.435889 -0.574289 O 2.941110 21.537603 20.209355 -0.548735 O 2.947149 23.743826 19.867085 -0.556902 O 10.844059 8.500906 4.571007 -0.894168 O 15.079982 18.164267 4.720155 -0.957052 O 8.211353 8.033842 5.329442 -0.545111 O 9.254129 8.094418 7.316875 -0.591976 O 3.423846 6.462158 5.261441 -0.554588 O 2.431801 6.091028 7.241621 -0.531922 O 2.878704 6.660606 17.307992 -0.573898 O 2.001002 6.230818 15.311491 -0.582344 O 7.728214 7.554168 17.633035 -0.502171 O 8.988402 7.436306 15.759842 -0.584222 O 15.052403 18.952849 17.960345 -0.904275 O 14.127795 15.977231 17.429486 -0.535934 O 14.641131 16.912456 15.467893 -0.563701 O 12.146925 11.525863 17.611728 -0.552075 O 12.014061 10.330791 15.744882 -0.561052 O 12.134846 11.297538 5.272321 -0.538075 O 11.404098 10.366698 7.154580 -0.550369 O 14.331117 15.692168 5.362535 -0.535530 O 14.763929 16.645484 7.339996 -0.604404 O 12.297906 19.957148 17.216417 -0.536004 O 13.296393 19.551482 15.241677 -0.537512 O 7.528919 21.524994 17.183324 -0.556718 O 6.504261 21.748933 15.182290 -0.570579 O 8.020111 21.856654 4.943651 -0.526645 O 7.134356 22.722807 6.790550 -0.563623 O 12.303945 19.784466 5.012558 -0.550573 O 13.183661 19.038917 6.954205 -0.553780 O 3.919467 21.106993 2.331971 -0.577754 O 6.045279 20.613341 2.855576 -0.531663 O 2.814286 19.577795 42.980522 -0.564317 O 2.997476 17.382536 42.653212 -0.533082 O 7.343716 9.594835 43.055777 -0.565505 O 5.880207 11.166793 42.704440 -0.558463 O 10.133845 9.733255 1.752605 -0.562064 O 10.131832 11.518462 3.047791 -0.559649 O 10.851709 8.474867 17.877384 -0.941313 O 8.575721 9.304291 20.027113 -0.530856 O 10.310996 10.743310 19.983592 -0.576731 O 5.882220 9.420783 24.277610 -0.552136 O 5.964756 11.213390 25.546503 -0.573102 O 11.017587 21.229516 24.476172 -0.570941 O 9.445371 19.984010 25.435889 -0.574289 O 13.006510 19.577247 20.209355 -0.548734 O 13.012549 17.371024 19.867085 -0.556902 O 0.778659 5.204044 4.571007 -0.894167 O 5.014582 22.950583 4.720155 -0.957052 O 18.276753 19.376058 40.004358 -0.545111 O 19.319529 19.315482 38.016925 -0.591976 O 13.489246 20.947742 40.072359 -0.554590 O 12.497201 21.318872 38.092179 -0.531922 O 12.944104 20.749294 28.025808 -0.573898 O 12.066402 21.179082 30.022309 -0.582344 O 17.793614 19.855732 27.700765 -0.502171 O 19.053802 19.973594 29.573958 -0.584222 O 4.987003 8.457051 27.373455 -0.904275 O 4.062395 11.432669 27.904314 -0.535934 O 4.575731 10.497444 29.865907 -0.563701 O 2.081525 15.884037 27.722072 -0.552075 O 1.948661 17.079109 29.588918 -0.561052 O 2.069446 16.112362 40.061479 -0.538075 O 1.338698 17.043202 38.179220 -0.550369 O 4.265717 11.717732 39.971265 -0.535529 O 4.698529 10.764416 37.993804 -0.604404 O 2.232506 7.452752 28.117383 -0.536004 O 3.230993 7.858418 30.092123 -0.537512 O 17.594319 5.884906 28.150476 -0.556717 O 16.569661 5.660967 30.151510 -0.570579 O 18.085511 5.553246 40.390149 -0.526645 O 17.199756 4.687093 38.543250 -0.563623 O 2.238545 7.625434 40.321242 -0.550573 O 3.118261 8.370983 38.379595 -0.553780 O 13.984867 6.302907 43.001829 -0.577754 O 16.110679 6.796559 42.478224 -0.531663 O 12.879686 7.832105 2.353278 -0.564318 O 13.062876 10.027364 2.680588 -0.533082 O 17.409116 17.815065 2.278023 -0.565505 O 15.945607 16.243107 2.629360 -0.558463 O 0.068445 17.676645 43.581195 -0.562064 O 0.066432 15.891438 42.286009 -0.559649 O 0.786309 18.935033 27.456416 -0.941313 O 18.641121 18.105609 25.306687 -0.530856 O 0.245596 16.666590 25.350208 -0.576731 O 15.947620 17.989117 21.056190 -0.552136 O 16.030156 16.196510 19.787297 -0.573102 O 0.952187 6.180384 20.857628 -0.570941 O 19.510771 7.425890 19.897911 -0.574289 O 2.941110 7.832653 25.124445 -0.548734 O 2.947149 10.038876 25.466715 -0.556901 O 10.844059 22.205856 40.762793 -0.894168 O 15.079982 4.459317 40.613645 -0.957052 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 Zn 13.816976 6.825887 26.755555 0.948655 81.487584 0.19001761E+04 0.61171643E+05 16.227374 14.994103 0.011672 1.867340 0.999177 46.527523 131.031705 0.428816 0.443689 -1.106040 -0.040380 0.003931 -0.067418 0.078684 -0.044331 -0.010212 -0.070903 0.073206 -0.092784 -0.106334 0.027209 0.079125 17.739902 16.683385 -1.118019 0.140791 16.039809 1.313630 20.496514 0.179291 2 Zn 14.674951 3.535329 26.475393 0.982727 86.551925 0.16925191E+04 0.52663602E+05 16.386460 13.725099 0.068256 1.909879 0.998253 44.312259 120.661269 0.471629 0.417377 -1.128814 -0.016431 -0.019385 0.015307 0.029666 0.049372 0.026702 0.045283 -0.063076 -0.138247 -0.065004 -0.035464 0.100468 20.604231 18.906725 -2.260550 -3.833090 15.688260 1.225858 27.217709 -0.000359 3 Zn 14.904442 5.108931 29.340489 0.956901 88.572499 0.17148899E+04 0.53587549E+05 16.647372 13.836889 -0.003790 1.883472 0.997851 44.955663 123.067123 0.468173 0.418670 -1.126839 0.001617 -0.034900 0.041991 0.054625 -0.002047 -0.004270 0.006941 0.055123 0.395266 -0.093719 -0.038360 0.132079 20.885024 30.053349 2.275252 0.315818 17.324412 0.968146 15.277310 0.000368 4 Zn 0.510517 18.638732 29.503690 1.058926 72.383417 0.13957687E+04 0.41374965E+05 14.634974 12.532570 0.270983 1.982182 0.998955 42.203064 112.062574 0.489648 0.421986 -1.126038 -0.007049 -0.011377 0.070640 0.071896 0.049401 -0.004836 -0.025685 -0.061207 0.326966 -0.112923 -0.001895 0.114817 17.631861 23.218141 -5.672612 0.950757 16.717544 -0.552919 12.959899 0.000003 5 Zn 9.243661 21.585844 26.513020 0.956785 87.671501 0.17148125E+04 0.53526101E+05 16.501809 13.793787 0.060702 1.903489 0.998355 44.760604 122.030012 0.471602 0.416085 -1.129817 -0.023133 -0.014152 0.000173 0.027119 0.004627 0.081189 -0.001895 0.104642 -0.076373 -0.073619 -0.039187 0.112805 20.686723 17.702966 -0.123415 -3.355637 17.788700 1.448695 26.568505 -0.000006 6 Zn 11.596951 23.752871 26.612301 1.063727 68.070374 0.12781378E+04 0.37115787E+05 14.038664 11.975322 0.126855 1.954351 0.998142 41.516583 109.616997 0.501299 0.420754 -1.125265 0.071515 -0.008631 -0.082712 0.109682 -0.029564 -0.148220 -0.025472 0.043265 -0.067561 -0.155794 -0.000438 0.156232 17.047834 14.536329 2.899133 6.917456 17.239347 1.977248 19.367826 0.000002 7 Zn 1.827474 20.583190 41.472720 0.935767 85.354197 0.20110976E+04 0.65708605E+05 16.785089 15.476814 -0.025853 1.849017 0.999288 47.315302 134.516670 0.419716 0.446644 -1.103512 0.042863 -0.007675 0.070843 0.083156 0.058219 -0.006276 0.062127 0.082879 -0.053038 -0.103366 0.016656 0.086710 18.335205 17.052916 0.605658 0.483422 17.287594 -1.046965 20.665104 0.188816 8 Zn 11.442749 23.897870 41.572455 0.970889 86.098181 0.17286196E+04 0.54045032E+05 16.326789 13.853374 0.113302 1.921027 0.998126 44.521464 121.327809 0.470551 0.416335 -1.130072 0.019532 0.012527 -0.007988 0.024540 0.055526 0.022104 0.045782 -0.047562 -0.147930 -0.067404 -0.034484 0.101888 20.341088 18.592556 -2.499896 -3.360060 15.879368 1.606720 26.551342 -0.000453 9 Zn 10.950149 22.243134 38.805279 0.959680 88.441735 0.17038791E+04 0.53159607E+05 16.627371 13.787167 -0.012443 1.881724 0.997943 44.873439 122.758808 0.469268 0.418353 -1.127014 0.008305 0.027315 -0.042278 0.051015 -0.007316 -0.001334 0.018497 0.050978 0.394448 -0.093721 -0.039309 0.133030 20.958256 30.609377 2.357446 0.529371 16.893572 0.791127 15.371820 0.000230 10 Zn 5.084637 8.876422 38.570450 1.053269 73.589355 0.13819512E+04 0.40869330E+05 14.749886 12.442393 0.245880 1.976930 0.998572 42.200459 111.975419 0.493009 0.420094 -1.127146 0.007102 -0.013471 -0.060047 0.061948 0.006598 0.007135 0.033241 -0.085387 0.319460 -0.096553 -0.019064 0.115617 17.976129 26.488471 -0.846872 1.402420 14.485384 -0.809014 12.954532 0.000000 11 Zn 6.587804 8.611368 41.593308 0.966355 86.511037 0.16792558E+04 0.52129452E+05 16.304204 13.633978 0.033966 1.898575 0.998221 44.457689 120.774247 0.475314 0.415107 -1.130762 0.035471 -0.016251 -0.002878 0.039123 -0.056058 0.059890 -0.058621 -0.002320 -0.090365 -0.077454 -0.040949 0.118403 20.238745 18.505357 1.976268 -1.494536 17.521232 2.096556 24.689647 0.000000 12 Zn 13.499916 5.168959 41.493120 1.067574 65.244878 0.12473464E+04 0.35987912E+05 13.634840 11.817982 0.147167 1.966009 0.997480 41.185627 108.258324 0.505598 0.419885 -1.126271 -0.070143 -0.058610 0.057602 0.108042 0.058206 -0.130515 -0.059786 -0.047882 -0.173950 -0.161370 -0.006269 0.167639 16.257235 17.171309 -2.156964 5.081668 13.152385 3.147769 18.448012 0.000006 13 Zn 3.751576 20.584013 18.578245 0.948654 81.488273 0.19001968E+04 0.61172487E+05 16.227477 14.994196 0.011669 1.867338 0.999177 46.527672 131.032387 0.428815 0.443689 -1.106039 -0.040381 -0.003927 0.067417 0.078684 0.044333 0.010212 -0.070903 0.073213 -0.092777 -0.106335 0.027209 0.079127 17.740019 16.683491 1.118028 -0.140792 16.039912 1.313640 20.496653 0.179295 14 Zn 4.609551 23.874571 18.858407 0.982726 86.551919 0.16925192E+04 0.52663607E+05 16.386458 13.725099 0.068256 1.909879 0.998253 44.312261 120.661271 0.471629 0.417377 -1.128814 -0.016431 0.019385 -0.015307 0.029666 -0.049372 -0.026702 0.045283 -0.063076 -0.138247 -0.065004 -0.035464 0.100467 20.604225 18.906719 2.260550 3.833086 15.688262 1.225858 27.217696 -0.000358 15 Zn 4.839042 22.300969 15.993311 0.956902 88.572500 0.17148898E+04 0.53587547E+05 16.647373 13.836889 -0.003790 1.883472 0.997851 44.955661 123.067122 0.468173 0.418670 -1.126839 0.001617 0.034900 -0.041991 0.054625 0.002047 0.004270 0.006941 0.055123 0.395266 -0.093719 -0.038360 0.132079 20.885026 30.053357 -2.275250 -0.315821 17.324411 0.968143 15.277311 0.000368 16 Zn 10.575917 8.771168 15.830110 1.058926 72.383423 0.13957689E+04 0.41374972E+05 14.634975 12.532571 0.270983 1.982182 0.998955 42.203066 112.062582 0.489648 0.421986 -1.126038 -0.007049 0.011377 -0.070640 0.071896 -0.049401 0.004836 -0.025685 -0.061207 0.326966 -0.112923 -0.001895 0.114817 17.631862 23.218141 5.672613 -0.950757 16.717544 -0.552919 12.959900 0.000003 17 Zn 19.309061 5.824056 18.820780 0.956784 87.671518 0.17148127E+04 0.53526112E+05 16.501813 13.793789 0.060701 1.903489 0.998355 44.760607 122.030030 0.471602 0.416085 -1.129817 -0.023133 0.014152 -0.000173 0.027119 -0.004627 -0.081189 -0.001895 0.104642 -0.076373 -0.073619 -0.039187 0.112805 20.686729 17.702968 0.123416 3.355639 17.788706 1.448694 26.568513 -0.000006 18 Zn 1.531551 3.657029 18.721499 1.063727 68.070385 0.12781379E+04 0.37115791E+05 14.038666 11.975323 0.126855 1.954351 0.998142 41.516584 109.617002 0.501299 0.420754 -1.125265 0.071515 0.008631 0.082712 0.109682 0.029564 0.148220 -0.025472 0.043265 -0.067562 -0.155794 -0.000438 0.156232 17.047838 14.536333 -2.899133 -6.917460 17.239348 1.977249 19.367832 0.000001 19 Zn 11.892874 6.826710 3.861080 0.935768 85.353731 0.20110837E+04 0.65708036E+05 16.785033 15.476765 -0.025852 1.849019 0.999288 47.315152 134.516121 0.419717 0.446644 -1.103512 0.042862 0.007672 -0.070844 0.083155 -0.058217 0.006276 0.062128 0.082875 -0.053042 -0.103365 0.016656 0.086708 18.335141 17.052862 -0.605656 -0.483419 17.287535 -1.046961 20.665027 0.188814 20 Zn 1.377349 3.512030 3.761345 0.970890 86.098139 0.17286188E+04 0.54045002E+05 16.326782 13.853369 0.113304 1.921027 0.998126 44.521458 121.327778 0.470551 0.416335 -1.130072 0.019532 -0.012527 0.007987 0.024540 -0.055526 -0.022104 0.045781 -0.047563 -0.147930 -0.067404 -0.034484 0.101888 20.341077 18.592541 2.499900 3.360061 15.879378 1.606722 26.551313 -0.000453 21 Zn 0.884749 5.166766 6.528521 0.959680 88.441758 0.17038796E+04 0.53159628E+05 16.627376 13.787170 -0.012443 1.881724 0.997943 44.873442 122.758838 0.469267 0.418353 -1.127014 0.008305 -0.027315 0.042278 0.051015 0.007316 0.001333 0.018497 0.050978 0.394448 -0.093721 -0.039309 0.133030 20.958263 30.609386 -2.357440 -0.529379 16.893571 0.791117 15.371831 0.000230 22 Zn 15.150037 18.533478 6.763350 1.053269 73.589371 0.13819515E+04 0.40869342E+05 14.749889 12.442395 0.245880 1.976930 0.998572 42.200460 111.975429 0.493009 0.420094 -1.127146 0.007102 0.013471 0.060047 0.061948 -0.006598 -0.007135 0.033241 -0.085387 0.319460 -0.096553 -0.019064 0.115617 17.976133 26.488479 0.846873 -1.402421 14.485387 -0.809014 12.954533 -0.000000 23 Zn 16.653204 18.798532 3.740492 0.966355 86.511034 0.16792557E+04 0.52129448E+05 16.304203 13.633977 0.033966 1.898575 0.998221 44.457688 120.774243 0.475314 0.415107 -1.130762 0.035471 0.016251 0.002878 0.039123 0.056058 -0.059890 -0.058621 -0.002320 -0.090365 -0.077454 -0.040949 0.118403 20.238744 18.505357 -1.976268 1.494535 17.521232 2.096555 24.689645 0.000000 24 Zn 3.434516 22.240941 3.840680 1.067573 65.244895 0.12473468E+04 0.35987925E+05 13.634843 11.817984 0.147167 1.966009 0.997480 41.185630 108.258339 0.505598 0.419885 -1.126271 -0.070143 0.058610 -0.057602 0.108042 -0.058206 0.130515 -0.059786 -0.047882 -0.173950 -0.161370 -0.006269 0.167639 16.257239 17.171312 2.156965 -5.081670 13.152388 3.147770 18.448017 0.000005 25 Zn 13.816976 20.530837 18.578245 0.948653 81.489240 0.19002256E+04 0.61173658E+05 16.227612 14.994316 0.011665 1.867335 0.999177 46.527922 131.033419 0.428812 0.443690 -1.106039 -0.040383 0.003921 0.067417 0.078685 -0.044335 0.010212 0.070903 0.073222 -0.092768 -0.106337 0.027208 0.079129 17.740171 16.683629 -1.118040 -0.140795 16.040047 -1.313653 20.496836 0.179296 26 Zn 14.674951 17.240279 18.858407 0.982727 86.551909 0.16925191E+04 0.52663599E+05 16.386456 13.725098 0.068257 1.909879 0.998253 44.312261 120.661263 0.471629 0.417377 -1.128814 -0.016431 -0.019385 -0.015307 0.029666 0.049372 -0.026702 -0.045282 -0.063076 -0.138247 -0.065004 -0.035464 0.100467 20.604222 18.906714 -2.260553 3.833087 15.688265 -1.225860 27.217687 -0.000358 27 Zn 14.904442 18.813881 15.993311 0.956902 88.572511 0.17148900E+04 0.53587557E+05 16.647375 13.836890 -0.003790 1.883472 0.997851 44.955663 123.067136 0.468173 0.418670 -1.126838 0.001617 -0.034900 -0.041991 0.054625 -0.002047 0.004270 -0.006941 0.055123 0.395266 -0.093719 -0.038360 0.132079 20.885029 30.053361 2.275248 -0.315825 17.324411 -0.968140 15.277316 0.000368 28 Zn 0.510517 4.933782 15.830110 1.058926 72.383428 0.13957690E+04 0.41374976E+05 14.634976 12.532572 0.270983 1.982182 0.998955 42.203066 112.062585 0.489648 0.421986 -1.126038 -0.007049 -0.011377 -0.070640 0.071896 0.049401 0.004836 0.025685 -0.061207 0.326966 -0.112923 -0.001895 0.114817 17.631863 23.218142 -5.672613 -0.950757 16.717546 0.552920 12.959902 0.000003 29 Zn 9.243661 7.880894 18.820780 0.956784 87.671521 0.17148128E+04 0.53526114E+05 16.501813 13.793789 0.060702 1.903489 0.998355 44.760608 122.030032 0.471602 0.416085 -1.129817 -0.023133 -0.014152 -0.000173 0.027119 0.004627 -0.081189 0.001895 0.104642 -0.076373 -0.073619 -0.039187 0.112805 20.686729 17.702968 -0.123416 3.355639 17.788707 -1.448694 26.568513 -0.000006 30 Zn 11.596951 10.047921 18.721499 1.063727 68.070385 0.12781379E+04 0.37115792E+05 14.038666 11.975323 0.126855 1.954351 0.998142 41.516583 109.617001 0.501299 0.420754 -1.125265 0.071515 -0.008631 0.082712 0.109682 -0.029564 0.148220 0.025472 0.043265 -0.067562 -0.155794 -0.000438 0.156232 17.047838 14.536333 2.899133 -6.917460 17.239349 -1.977249 19.367832 0.000001 31 Zn 1.827474 6.878240 3.861080 0.935764 85.355530 0.20111380E+04 0.65710267E+05 16.785274 15.476980 -0.025860 1.849012 0.999288 47.315629 134.518050 0.419713 0.446644 -1.103512 0.042866 -0.007683 -0.070842 0.083158 0.058223 0.006275 -0.062126 0.082889 -0.053025 -0.103369 0.016655 0.086714 18.335413 17.053105 0.605668 -0.483429 17.287788 1.046978 20.665346 0.188820 32 Zn 11.442749 10.192920 3.761345 0.970890 86.098160 0.17286191E+04 0.54045015E+05 16.326786 13.853372 0.113302 1.921027 0.998126 44.521459 121.327791 0.470551 0.416335 -1.130072 0.019532 0.012527 0.007988 0.024540 0.055526 -0.022104 -0.045782 -0.047562 -0.147929 -0.067404 -0.034484 0.101888 20.341084 18.592552 -2.499898 3.360061 15.879371 -1.606721 26.551330 -0.000452 33 Zn 10.950149 8.538184 6.528521 0.959680 88.441745 0.17038793E+04 0.53159616E+05 16.627373 13.787168 -0.012443 1.881724 0.997943 44.873440 122.758820 0.469268 0.418353 -1.127014 0.008305 0.027315 0.042278 0.051015 -0.007316 0.001334 -0.018497 0.050978 0.394448 -0.093721 -0.039309 0.133030 20.958260 30.609384 2.357444 -0.529374 16.893572 -0.791123 15.371824 0.000230 34 Zn 5.084637 22.581372 6.763350 1.053269 73.589371 0.13819515E+04 0.40869342E+05 14.749889 12.442395 0.245880 1.976930 0.998572 42.200460 111.975429 0.493009 0.420094 -1.127146 0.007102 -0.013471 0.060047 0.061948 0.006598 -0.007135 -0.033241 -0.085387 0.319460 -0.096553 -0.019064 0.115617 17.976134 26.488480 -0.846873 -1.402420 14.485388 0.809014 12.954533 0.000000 35 Zn 6.587804 22.316318 3.740492 0.966355 86.511030 0.16792556E+04 0.52129444E+05 16.304202 13.633977 0.033966 1.898575 0.998221 44.457687 120.774238 0.475314 0.415107 -1.130762 0.035471 -0.016251 0.002878 0.039123 -0.056058 -0.059890 0.058621 -0.002320 -0.090365 -0.077454 -0.040949 0.118403 20.238744 18.505356 1.976268 1.494537 17.521231 -2.096555 24.689644 0.000000 36 Zn 13.499916 18.873909 3.840680 1.067573 65.244887 0.12473466E+04 0.35987919E+05 13.634842 11.817983 0.147167 1.966009 0.997480 41.185629 108.258333 0.505598 0.419885 -1.126271 -0.070143 -0.058610 -0.057602 0.108042 0.058206 0.130515 0.059786 -0.047882 -0.173950 -0.161370 -0.006269 0.167639 16.257237 17.171311 -2.156965 -5.081669 13.152386 -3.147769 18.448013 0.000004 37 Zn 3.751576 6.879063 26.755555 0.948653 81.488922 0.19002161E+04 0.61173266E+05 16.227560 14.994269 0.011665 1.867335 0.999177 46.527872 131.033140 0.428814 0.443689 -1.106039 -0.040383 -0.003922 -0.067417 0.078685 0.044335 -0.010212 0.070903 0.073219 -0.092771 -0.106337 0.027208 0.079129 17.740112 16.683575 1.118036 0.140795 16.039995 -1.313649 20.496767 0.179295 38 Zn 4.609551 10.169621 26.475393 0.982727 86.551904 0.16925188E+04 0.52663588E+05 16.386456 13.725097 0.068257 1.909879 0.998253 44.312257 120.661253 0.471629 0.417377 -1.128814 -0.016431 0.019385 0.015307 0.029666 -0.049372 0.026702 -0.045282 -0.063076 -0.138247 -0.065004 -0.035464 0.100467 20.604225 18.906717 2.260553 -3.833090 15.688264 -1.225860 27.217693 -0.000358 39 Zn 4.839042 8.596019 29.340489 0.956902 88.572511 0.17148901E+04 0.53587561E+05 16.647375 13.836891 -0.003790 1.883472 0.997851 44.955664 123.067140 0.468173 0.418670 -1.126838 0.001617 0.034900 0.041991 0.054625 0.002047 -0.004270 -0.006941 0.055123 0.395266 -0.093719 -0.038360 0.132079 20.885028 30.053355 -2.275249 0.315823 17.324412 -0.968141 15.277316 0.000368 40 Zn 10.575917 22.476118 29.503690 1.058926 72.383413 0.13957686E+04 0.41374962E+05 14.634974 12.532570 0.270983 1.982182 0.998955 42.203063 112.062571 0.489648 0.421986 -1.126038 -0.007049 0.011377 0.070640 0.071896 -0.049401 -0.004836 0.025685 -0.061207 0.326966 -0.112923 -0.001895 0.114817 17.631861 23.218140 5.672612 0.950756 16.717543 0.552919 12.959898 0.000003 41 Zn 19.309061 19.529006 26.513020 0.956785 87.671504 0.17148125E+04 0.53526104E+05 16.501810 13.793788 0.060702 1.903489 0.998355 44.760605 122.030016 0.471602 0.416085 -1.129817 -0.023133 0.014152 0.000173 0.027119 -0.004627 0.081189 0.001895 0.104642 -0.076373 -0.073619 -0.039187 0.112805 20.686724 17.702966 0.123415 -3.355637 17.788701 -1.448695 26.568506 -0.000006 42 Zn 1.531551 17.361979 26.612301 1.063727 68.070390 0.12781381E+04 0.37115798E+05 14.038667 11.975324 0.126855 1.954351 0.998142 41.516585 109.617009 0.501299 0.420754 -1.125265 0.071515 0.008631 -0.082712 0.109682 0.029564 -0.148220 0.025472 0.043265 -0.067562 -0.155794 -0.000438 0.156232 17.047838 14.536332 -2.899134 6.917458 17.239351 -1.977249 19.367831 0.000002 43 Zn 11.892874 20.531660 41.472720 0.935770 85.352631 0.20110503E+04 0.65706656E+05 16.784870 15.476619 -0.025846 1.849022 0.999288 47.314920 134.515054 0.419719 0.446643 -1.103513 0.042860 0.007666 0.070844 0.083154 -0.058214 -0.006277 -0.062129 0.082867 -0.053052 -0.103362 0.016657 0.086706 18.334959 17.052697 -0.605648 0.483412 17.287365 1.046949 20.664816 0.188809 44 Zn 1.377349 17.216980 41.572455 0.970889 86.098153 0.17286190E+04 0.54045011E+05 16.326785 13.853371 0.113303 1.921027 0.998126 44.521459 121.327786 0.470551 0.416335 -1.130072 0.019532 -0.012527 -0.007988 0.024540 -0.055526 0.022104 -0.045782 -0.047562 -0.147930 -0.067404 -0.034484 0.101888 20.341082 18.592546 2.499898 -3.360060 15.879373 -1.606721 26.551325 -0.000453 45 Zn 0.884749 18.871716 38.805279 0.959680 88.441739 0.17038792E+04 0.53159612E+05 16.627372 13.787168 -0.012443 1.881724 0.997943 44.873439 122.758816 0.469268 0.418353 -1.127014 0.008305 -0.027315 -0.042278 0.051015 0.007316 -0.001333 -0.018497 0.050978 0.394448 -0.093721 -0.039309 0.133030 20.958257 30.609377 -2.357442 0.529376 16.893571 -0.791122 15.371825 0.000230 46 Zn 15.150037 4.828528 38.570450 1.053269 73.589361 0.13819513E+04 0.40869334E+05 14.749888 12.442393 0.245880 1.976930 0.998572 42.200459 111.975422 0.493009 0.420094 -1.127146 0.007102 0.013471 -0.060047 0.061948 -0.006598 0.007135 -0.033241 -0.085386 0.319460 -0.096553 -0.019064 0.115617 17.976131 26.488475 0.846872 1.402421 14.485386 0.809014 12.954532 0.000000 47 Zn 16.653204 5.093582 41.593308 0.966355 86.511033 0.16792557E+04 0.52129447E+05 16.304203 13.633977 0.033966 1.898575 0.998221 44.457688 120.774241 0.475314 0.415107 -1.130762 0.035471 0.016251 -0.002878 0.039123 0.056058 0.059890 0.058621 -0.002320 -0.090365 -0.077454 -0.040949 0.118403 20.238744 18.505356 -1.976268 -1.494535 17.521231 -2.096556 24.689645 0.000001 48 Zn 3.434516 8.535991 41.493120 1.067574 65.244872 0.12473463E+04 0.35987906E+05 13.634839 11.817981 0.147167 1.966009 0.997480 41.185627 108.258320 0.505598 0.419885 -1.126271 -0.070143 0.058610 0.057602 0.108042 -0.058206 -0.130515 0.059786 -0.047882 -0.173950 -0.161370 -0.006269 0.167639 16.257233 17.171306 2.156964 5.081667 13.152383 -3.147769 18.448011 0.000005 49 H 15.855018 5.462793 27.191213 0.433155 0.481100 0.30923542E+01 0.25129549E+02 1.223967 1.197235 -1.606804 2.283590 0.997389 2.623343 7.831380 0.433621 1.738204 -0.625533 0.020245 0.000678 -0.014406 0.024857 -0.001552 -0.011179 -0.005066 -0.001085 0.007553 -0.012706 0.000271 0.012435 1.260906 1.496976 0.123052 0.036289 1.106328 0.046248 1.179414 0.000547 50 H 7.702044 21.522253 36.208106 0.133727 1.204597 0.88440126E+01 0.87986635E+02 1.799199 1.687990 -1.058296 2.392224 0.997739 3.312821 8.984137 0.509586 1.208152 -0.727718 0.033149 0.009883 -0.020255 0.040084 0.004141 -0.010666 -0.002585 0.007600 0.012287 -0.008761 -0.005966 0.014727 1.850693 2.233022 0.285925 -0.190786 1.461005 -0.069084 1.858051 0.000002 51 H 5.827867 20.908272 39.694275 0.128706 1.196163 0.89359374E+01 0.89418204E+02 1.801754 1.702901 -1.222272 2.308625 0.995883 3.450980 9.485044 0.502980 1.216942 -0.724069 0.000294 -0.001130 0.041136 0.041153 -0.000612 -0.002058 -0.002305 -0.004216 0.044188 -0.009795 -0.005355 0.015151 1.853193 1.735277 0.146674 -0.014846 1.426873 -0.019958 2.397430 -0.000033 52 H 3.836930 20.406671 36.248906 0.134480 1.151925 0.84536057E+01 0.83058289E+02 1.736557 1.642548 -1.059717 2.392462 0.997820 3.263470 8.760553 0.520882 1.196811 -0.730317 -0.033301 -0.009320 -0.020782 0.040345 0.002690 0.010490 0.003054 0.013054 0.009278 -0.008854 -0.006416 0.015270 1.775374 2.096071 0.238250 0.186551 1.425662 0.030278 1.804389 0.000014 53 H 3.601400 20.527274 31.828861 0.125777 1.222189 0.91227445E+01 0.91300368E+02 1.801913 1.702687 -1.076360 2.377704 0.997505 3.351002 9.060756 0.513551 1.191723 -0.731541 -0.031217 -0.005297 0.022080 0.038602 -0.000880 -0.009629 -0.002312 0.010225 0.017382 -0.009370 -0.004497 0.013867 1.841050 2.174220 0.172015 -0.239997 1.437917 -0.025213 1.911012 0.000004 54 H 5.360832 20.746553 28.247491 0.131841 1.199298 0.89063163E+01 0.88965178E+02 1.797736 1.694098 -1.287984 2.279907 0.995638 3.436999 9.409720 0.507427 1.208399 -0.726020 -0.001704 0.000197 -0.040867 0.040903 -0.002565 -0.001283 0.000779 -0.007028 0.047192 -0.012250 -0.003581 0.015832 1.858145 1.787520 0.100484 0.020891 1.401589 -0.002498 2.385325 0.000000 55 H 7.551063 21.226227 31.565925 0.126496 1.249679 0.93259439E+01 0.94049176E+02 1.842273 1.731956 -1.115554 2.357606 0.997048 3.407608 9.313504 0.503538 1.206180 -0.727790 0.034232 0.002667 0.019255 0.039366 0.001918 0.010636 0.002565 0.014309 0.010281 -0.009389 -0.006135 0.015523 1.891007 2.354142 0.205320 0.163873 1.444402 0.048373 1.874476 0.000004 56 H 14.037207 1.691191 31.729127 0.133288 1.166088 0.85641610E+01 0.84384884E+02 1.749775 1.652988 -1.057116 2.395041 0.997788 3.259543 8.751180 0.519566 1.196426 -0.730665 0.015767 0.028514 0.022053 0.039344 0.004891 0.004994 0.009492 -0.005487 0.013039 -0.007894 -0.006727 0.014620 1.785815 1.481359 0.288016 0.102574 2.028606 0.205225 1.847480 -0.000005 57 H 13.231975 0.016446 28.184023 0.131541 1.125482 0.81810093E+01 0.79845143E+02 1.710161 1.613111 -1.165650 2.337507 0.996678 3.329620 8.952633 0.526152 1.192760 -0.729827 0.000988 0.000932 -0.041733 0.041755 -0.001028 -0.000247 0.001037 0.002348 0.047142 -0.009448 -0.006313 0.015761 1.770549 1.379015 0.136056 -0.015929 1.654059 -0.072877 2.278573 0.000001 58 H 12.434795 25.447351 31.579525 0.127325 1.198615 0.89198847E+01 0.88980621E+02 1.795715 1.697164 -1.063239 2.386240 0.997513 3.346520 9.104260 0.507050 1.210931 -0.726896 -0.009546 -0.032572 0.020711 0.039761 0.004613 -0.003240 -0.008818 -0.012308 0.006446 -0.008781 -0.005255 0.014036 1.833761 1.487736 0.283584 -0.056254 2.172068 -0.161524 1.841478 0.000000 59 H 12.148938 25.378826 36.212639 0.131560 1.208161 0.89664030E+01 0.89478906E+02 1.799666 1.697817 -1.058330 2.388929 0.997740 3.327854 9.028109 0.509107 1.205576 -0.728370 -0.017009 -0.029931 -0.019560 0.039595 0.006503 0.005376 0.008851 -0.009159 0.009677 -0.009644 -0.005596 0.015241 1.838519 1.574174 0.347683 0.093346 2.084030 0.174901 1.857353 -0.000005 60 H 13.139373 27.209808 39.635341 0.131428 1.157812 0.84910611E+01 0.83860056E+02 1.759514 1.656068 -1.206900 2.315945 0.996266 3.406487 9.291237 0.512021 1.211227 -0.725169 0.001009 -0.000027 0.039959 0.039972 -0.002228 -0.000762 -0.001252 0.007243 0.045693 -0.011941 -0.003372 0.015312 1.823977 1.425952 0.155474 -0.017466 1.677484 -0.028697 2.368496 0.000001 61 H 14.105652 1.482876 36.140105 0.124929 1.269029 0.95695930E+01 0.97128752E+02 1.859540 1.753136 -1.141508 2.344435 0.996618 3.445820 9.447696 0.501052 1.204396 -0.728073 0.018612 0.027335 -0.020743 0.039037 0.005925 -0.005051 -0.008923 -0.002159 0.015128 -0.009100 -0.005367 0.014467 1.899102 1.618345 0.359710 -0.112310 2.126740 -0.171649 1.952220 -0.000000 62 H 11.857041 6.405694 31.955796 0.132339 1.174808 0.86542107E+01 0.85574245E+02 1.764166 1.665619 -1.053376 2.394658 0.997736 3.290088 8.875489 0.515270 1.202141 -0.729123 0.032142 -0.012288 0.020664 0.040139 -0.004829 0.009628 -0.003745 0.010841 0.007713 -0.008546 -0.006196 0.014743 1.804950 2.122391 -0.290231 0.171611 1.469555 -0.046570 1.822905 -0.000003 63 H 9.880197 6.953892 28.487760 0.131751 1.170295 0.86923487E+01 0.86424896E+02 1.780562 1.683497 -1.198976 2.322282 0.996196 3.413085 9.366118 0.503832 1.222697 -0.722855 -0.001596 -0.002556 -0.041183 0.041293 0.000585 -0.002100 0.003436 -0.005561 0.044375 -0.010491 -0.005042 0.015533 1.831910 1.714016 -0.146173 -0.012146 1.413333 0.052596 2.368382 -0.000037 64 H 8.088555 7.721369 31.996596 0.129961 1.231714 0.91508520E+01 0.91810984E+02 1.825297 1.716251 -1.089883 2.375066 0.997419 3.355207 9.135005 0.505757 1.207067 -0.727944 -0.030990 0.012969 0.020524 0.039368 -0.005292 -0.009481 0.003814 0.006497 0.010768 -0.008425 -0.005758 0.014183 1.872478 2.220597 -0.320702 -0.185686 1.507382 0.090064 1.889456 -0.000002 65 H 8.336164 8.050288 36.534509 0.126261 1.213954 0.90094697E+01 0.89935418E+02 1.798256 1.695267 -1.064968 2.384502 0.997572 3.341074 9.038692 0.512940 1.196212 -0.730448 -0.027293 0.015348 -0.021937 0.038232 -0.004034 0.009626 -0.004001 0.007100 0.009346 -0.007177 -0.006717 0.013894 1.842913 2.122628 -0.369335 0.182164 1.548321 -0.074694 1.857790 0.000000 66 H 10.234499 7.200581 39.948145 0.129036 1.121672 0.81257485E+01 0.79039772E+02 1.693642 1.597251 -1.145302 2.344158 0.997115 3.320915 8.865865 0.534822 1.177374 -0.733421 0.003236 0.002496 0.041940 0.042138 0.000478 0.001916 0.002151 -0.005613 0.045925 -0.010621 -0.005061 0.015682 1.752969 1.645468 -0.165285 0.027959 1.384806 0.050171 2.228634 -0.000000 67 H 11.889250 6.227529 36.475575 0.131116 1.188831 0.87284841E+01 0.86398862E+02 1.772045 1.668452 -1.035914 2.402360 0.997947 3.275522 8.809331 0.517389 1.195969 -0.730859 0.029248 -0.016520 -0.021693 0.039986 -0.005982 -0.009753 0.004411 0.007865 0.009598 -0.008891 -0.006241 0.015132 1.816256 2.030404 -0.369808 -0.209058 1.566357 0.119587 1.852007 -0.000000 68 H 6.268731 4.399289 43.175911 0.130201 1.236310 0.91615563E+01 0.91878707E+02 1.834292 1.721810 -0.941361 2.445210 0.998611 3.292262 8.940526 0.503301 1.213480 -0.727506 0.025548 -0.002144 -0.027816 0.037829 -0.005408 -0.010451 0.000125 0.005084 0.012815 -0.011106 -0.002579 0.013685 1.888075 1.801941 -0.048399 -0.464239 1.759672 -0.147729 2.102611 -0.000001 69 H 3.625557 6.455031 0.036267 0.127667 1.173034 0.87519118E+01 0.86936269E+02 1.765949 1.675961 -1.165940 2.334268 0.996602 3.389285 9.216761 0.512332 1.203528 -0.727632 -0.023846 0.033383 0.004476 0.041268 -0.007896 -0.003265 -0.000552 -0.010733 -0.033709 -0.012437 -0.002770 0.015207 1.816757 1.688990 -0.344953 -0.159626 2.068886 -0.035116 1.692395 0.000047 70 H 4.750869 2.771141 1.183212 0.137853 1.055677 0.76313728E+01 0.73016158E+02 1.628205 1.552770 -0.977471 2.433794 0.998573 3.167122 8.363715 0.540315 1.184795 -0.732861 -0.002411 -0.033352 0.026143 0.042446 -0.002200 0.001242 -0.009113 -0.019166 -0.000547 -0.009749 -0.005613 0.015362 1.662630 1.425109 -0.064597 -0.147996 1.855890 -0.314724 1.706891 0.000014 71 H 6.266718 26.817846 1.146945 0.133881 1.147207 0.84352268E+01 0.83044247E+02 1.746117 1.651776 -1.108497 2.368346 0.997251 3.308339 8.964320 0.512928 1.212933 -0.726023 -0.026574 0.017316 0.024949 0.040355 -0.011057 -0.005983 0.006323 -0.001308 -0.004084 -0.010396 -0.005702 0.016098 1.791234 1.775477 -0.280394 -0.393916 1.802799 0.086102 1.795426 -0.000001 72 H 8.662283 23.767124 0.226669 0.126955 1.234955 0.92810698E+01 0.93770586E+02 1.838520 1.732936 -1.315411 2.262787 0.995053 3.522514 9.733389 0.499619 1.213384 -0.724485 0.015876 -0.034912 0.010251 0.039698 -0.005572 0.004164 -0.005223 -0.010483 -0.018699 -0.009017 -0.003935 0.012952 1.903104 1.724043 -0.332309 -0.128496 2.246796 -0.214679 1.738472 0.000003 73 H 8.547538 26.974083 43.157778 0.131064 1.313000 0.99060420E+01 0.10163306E+03 1.934805 1.810750 -1.059458 2.390844 0.997658 3.395813 9.426518 0.480976 1.241218 -0.721068 0.012663 0.018807 -0.033628 0.040557 0.000732 -0.003724 -0.010500 -0.010325 0.013492 -0.009399 -0.005311 0.014710 1.991852 1.779752 -0.025103 -0.411414 1.936678 -0.283428 2.259125 0.000001 74 H 11.428255 21.560627 27.372548 0.434280 0.437049 0.27418778E+01 0.21712406E+02 1.159475 1.134157 -1.711337 2.228021 0.995091 2.700207 8.067198 0.439659 1.759259 -0.621038 0.004176 -0.017136 -0.006729 0.018878 0.006827 -0.006421 0.004652 -0.008855 0.010426 -0.013524 0.005770 0.007754 1.197590 1.283620 -0.187392 0.121794 1.194444 -0.015843 1.114705 0.000000 75 H 9.745320 26.417662 24.063181 0.128318 1.139362 0.83398310E+01 0.81720299E+02 1.723227 1.630622 -1.090630 2.373343 0.997427 3.300871 8.869225 0.522821 1.195585 -0.729995 0.028438 0.016137 0.023867 0.040482 0.009839 0.007973 0.004612 0.000114 0.000290 -0.010687 -0.004454 0.015142 1.769423 1.755632 0.235183 0.405886 1.771641 0.059409 1.780997 0.000001 76 H 7.345729 23.375163 23.083971 0.134422 1.151854 0.85172418E+01 0.84124043E+02 1.753568 1.660129 -1.170785 2.338807 0.996615 3.353769 9.126694 0.511057 1.213434 -0.725350 -0.016616 -0.036590 0.010173 0.041454 0.005019 -0.003953 -0.006583 -0.014148 -0.022450 -0.010484 -0.004441 0.014925 1.811024 1.629034 0.290093 0.108592 2.162082 -0.203491 1.641954 0.000001 77 H 7.426252 26.675315 20.799147 0.134147 1.270957 0.95092623E+01 0.96475455E+02 1.884379 1.766456 -1.062971 2.392235 0.997727 3.349351 9.216004 0.490621 1.230524 -0.723340 -0.011991 0.020067 -0.030841 0.038700 -0.001369 0.003666 -0.010573 -0.011362 0.007624 -0.009094 -0.005561 0.014656 1.943538 1.756350 0.005539 0.428269 1.892675 -0.263799 2.181590 0.000002 78 H 9.445371 3.996363 20.821814 0.131134 1.293708 0.97361576E+01 0.99393304E+02 1.907922 1.788386 -1.098122 2.374567 0.997324 3.387710 9.360372 0.487046 1.231874 -0.722910 -0.024389 -0.005318 -0.030979 0.039784 0.006134 0.009313 0.005023 0.005114 0.010271 -0.008611 -0.006150 0.014761 1.964589 1.866379 0.092593 0.490144 1.870478 -0.091752 2.156911 -0.000001 79 H 11.923473 6.356356 22.898102 0.126586 1.200014 0.90428601E+01 0.90689925E+02 1.800763 1.708895 -1.279269 2.281298 0.995493 3.457924 9.491561 0.504309 1.211033 -0.725492 0.019123 0.034481 0.003346 0.039570 0.007310 0.001137 0.004160 -0.004122 -0.028911 -0.010658 -0.002464 0.013122 1.853425 1.662769 0.284671 0.179133 2.208225 -0.037991 1.689282 0.000013 80 H 11.303444 2.584754 24.067714 0.129585 1.133707 0.83027593E+01 0.81204337E+02 1.713576 1.623894 -1.082000 2.378397 0.997471 3.278921 8.780008 0.525806 1.191034 -0.731250 0.008116 -0.030725 0.023040 0.039252 -0.000388 0.001243 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5.360832 7.041603 17.086309 0.131840 1.199298 0.89063196E+01 0.88965225E+02 1.797737 1.694099 -1.287984 2.279907 0.995638 3.436999 9.409723 0.507427 1.208400 -0.726019 -0.001704 0.000197 0.040867 0.040903 -0.002565 0.001283 -0.000779 -0.007028 0.047192 -0.012250 -0.003581 0.015832 1.858146 1.787522 0.100484 -0.020891 1.401590 0.002498 2.385327 0.000000 123 H 7.551063 7.521277 13.767875 0.126496 1.249679 0.93259385E+01 0.94049102E+02 1.842272 1.731955 -1.115554 2.357606 0.997048 3.407607 9.313498 0.503538 1.206179 -0.727790 0.034232 0.002667 -0.019255 0.039366 0.001918 -0.010636 -0.002565 0.014309 0.010281 -0.009389 -0.006135 0.015523 1.891005 2.354140 0.205320 -0.163873 1.444402 -0.048373 1.874475 0.000004 124 H 14.037207 15.396141 13.604673 0.133288 1.166088 0.85641618E+01 0.84384891E+02 1.749775 1.652988 -1.057116 2.395041 0.997788 3.259543 8.751179 0.519566 1.196425 -0.730665 0.015767 0.028514 -0.022053 0.039344 0.004891 -0.004994 -0.009492 -0.005487 0.013039 -0.007894 -0.006727 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18.834376 20.025673 15.209037 -0.003942 42.864941 0.42600775E+03 0.98743743E+04 10.596695 6.808806 0.003078 2.008690 0.999262 26.832671 74.350172 0.647528 0.408090 -1.079373 0.031388 0.006088 -0.018331 0.036855 -0.002637 0.017577 0.003878 -0.019071 0.019910 -0.023807 0.006443 0.017364 15.297432 22.102390 5.993045 -4.902289 7.524183 -1.427269 16.265723 -0.000085 316 C 18.898795 19.973594 13.816382 -0.136213 38.635583 0.43145937E+03 0.10162932E+05 10.123037 7.030889 0.002396 1.976974 0.999478 29.594043 86.224183 0.605223 0.429647 -1.051904 0.002965 -0.002276 0.013245 0.013762 -0.012880 0.026394 0.004421 -0.050856 -0.082513 -0.048601 0.006286 0.042315 13.499215 13.995506 3.104025 -5.583905 6.300920 -1.486432 20.201219 -0.000020 317 C 2.250623 21.212522 15.987871 0.602849 25.691119 0.25756664E+03 0.53544946E+04 8.040782 5.673326 0.025166 2.059701 0.999462 22.259093 61.739592 0.628724 0.468616 -1.025150 0.039395 0.042231 0.030100 0.065126 -0.051071 -0.042659 0.017399 -0.149195 -0.105582 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-0.028631 0.108482 10.099244 7.536252 0.372466 3.891270 10.829877 4.950786 11.931604 0.000026 434 C 9.717137 10.878989 2.022341 0.566614 26.161947 0.26776614E+03 0.56131177E+04 8.141536 5.757160 0.002566 2.048782 0.999681 22.562940 62.562203 0.629456 0.464186 -1.029001 0.033593 -0.011747 0.034496 0.049563 0.058976 -0.075440 -0.011971 0.050091 -0.012242 -0.083367 -0.027164 0.110530 10.981631 11.582130 -4.336601 6.439375 9.538347 -2.205010 11.824417 0.000070 435 C 6.321071 15.837440 0.744381 -0.118238 88.352668 0.48535354E+03 0.11650240E+05 16.317291 7.343026 0.352242 2.060560 0.999845 30.137695 85.638027 0.612500 0.416604 -1.071286 -0.061053 0.112603 -0.010218 0.128497 0.052984 0.006148 0.044334 0.034763 0.147104 -0.088343 0.011575 0.076768 28.502663 20.596380 -23.005444 1.033162 55.555979 -1.337244 9.355630 -0.000112 436 C 6.820315 14.765713 0.751634 -0.083885 86.827873 0.47774873E+03 0.11418222E+05 16.162714 7.287541 0.353236 2.063901 0.999807 29.765839 84.295253 0.614771 0.416863 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0.41596054E+03 0.95776389E+04 10.262310 6.698338 0.073748 2.032473 0.999212 26.705767 73.589950 0.657637 0.404495 -1.082497 -0.018344 0.014760 0.039310 0.045822 0.010261 0.008561 0.001549 0.011348 -0.042321 -0.016736 -0.003976 0.020712 14.484563 10.877499 0.152558 -6.717754 15.933368 5.801396 16.642820 0.000010 440 C 7.698018 10.508956 22.443858 -0.105258 36.071134 0.42103804E+03 0.98643147E+04 9.661884 6.970950 -0.145474 1.930107 0.999411 29.358946 85.515998 0.604041 0.432807 -1.049203 0.005403 0.014530 0.000650 0.015516 -0.015400 0.047051 -0.012445 0.004791 -0.073730 -0.055982 0.001267 0.054714 12.319816 11.317349 1.392131 -6.982332 10.532126 1.865111 15.109972 -0.000064 441 C 7.275271 11.194203 23.573576 0.000465 42.037109 0.41976441E+03 0.96897505E+04 10.453384 6.757849 0.019500 2.016596 0.999220 26.617006 73.500417 0.650364 0.407983 -1.079896 0.028289 0.015741 -0.018714 0.037393 -0.003916 0.009281 0.012571 -0.014304 0.003630 -0.018166 0.001068 0.017098 15.193681 14.766904 5.697287 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17.049424 0.000646 450 C 11.126293 16.988656 21.854065 -0.145648 36.824192 0.42826564E+03 0.10059825E+05 9.748458 6.980442 -0.030754 1.962115 0.999511 29.640559 85.984299 0.611146 0.426662 -1.054699 0.013730 0.015838 0.004454 0.021429 -0.026039 0.039004 0.017337 -0.004762 -0.017191 -0.056791 0.017846 0.038945 12.522188 11.725715 5.303095 -5.680363 14.524421 -2.054863 11.316429 0.000033 451 C 10.371388 20.190132 24.561400 0.587966 25.168993 0.25843453E+03 0.53740992E+04 7.964027 5.681264 -0.007723 2.052976 0.999604 22.213033 61.510139 0.628898 0.468350 -1.025860 -0.023114 0.031186 0.037322 0.053850 -0.035038 0.063916 -0.057652 0.075129 0.039427 -0.080087 -0.033216 0.113302 10.736034 6.807574 -0.600030 -2.846978 13.984092 6.182921 11.416438 -0.000002 452 C 12.672339 18.435899 20.487251 0.641624 23.891173 0.24568377E+03 0.50593608E+04 7.744706 5.599456 -0.134498 2.021948 0.999387 21.769031 60.557475 0.621499 0.478571 -1.017388 0.042114 0.016307 -0.045808 0.064326 -0.001519 0.096296 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15.877162 20.195614 38.764932 -0.117942 37.715880 0.44303629E+03 0.10511156E+05 9.962477 7.149756 -0.154862 1.919648 0.999353 29.922234 87.664776 0.596651 0.432688 -1.049430 0.002914 0.001727 -0.018158 0.018471 0.021834 -0.000963 0.002796 -0.089307 0.023596 -0.053678 0.007740 0.045938 12.753539 19.645039 -5.265109 -0.426351 6.959671 0.239487 11.655907 -0.001174 459 C 14.709576 20.530015 38.084472 -0.022030 41.904080 0.42133965E+03 0.97311227E+04 10.386215 6.734220 0.054979 2.023209 0.999276 26.851069 74.063810 0.657055 0.403621 -1.083259 0.038564 -0.008633 -0.023773 0.046117 -0.001512 0.011076 -0.000595 -0.001346 0.032317 -0.011724 -0.004612 0.016336 14.811438 20.257177 -5.751228 -4.839524 7.508691 2.195946 16.668447 0.000565 460 C 14.685419 20.497123 36.704058 -0.147879 38.256411 0.43649492E+03 0.10302642E+05 10.032890 7.057312 -0.019339 1.965339 0.999543 29.778553 86.609687 0.606465 0.427889 -1.053880 0.002211 0.003268 0.014026 0.014571 0.011798 0.031746 -0.009491 -0.041144 -0.076048 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15.297426 22.102379 5.993042 4.902285 7.524181 1.427268 16.265717 -0.000085 496 C 18.898795 6.268644 31.517418 -0.136213 38.635570 0.43145925E+03 0.10162928E+05 10.123034 7.030887 0.002396 1.976974 0.999478 29.594039 86.224155 0.605223 0.429647 -1.051904 0.002965 -0.002276 -0.013245 0.013762 -0.012880 -0.026394 -0.004421 -0.050856 -0.082513 -0.048601 0.006286 0.042315 13.499209 13.995499 3.104024 5.583902 6.300918 1.486431 20.201210 -0.000020 497 C 2.250623 7.507572 29.345929 0.602849 25.691121 0.25756665E+03 0.53544950E+04 8.040782 5.673326 0.025166 2.059701 0.999462 22.259095 61.739604 0.628724 0.468616 -1.025150 0.039395 0.042231 -0.030100 0.065126 -0.051071 0.042659 -0.017399 -0.149195 -0.105582 -0.095433 -0.018570 0.114003 10.544240 13.942800 3.866209 -3.493942 5.883188 -1.248626 11.806731 0.004075 498 C 17.574188 5.928761 29.401236 0.574483 27.072429 0.27304291E+03 0.57545117E+04 8.322451 5.829721 -0.031714 2.034401 0.999671 22.743134 63.331249 0.622634 0.466763 -1.027080 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0.94833630E+04 10.628437 6.656115 0.062642 2.029320 0.999343 26.568153 72.797371 0.663418 0.402175 -1.085437 0.036898 0.007101 -0.028598 0.047220 0.002945 0.013879 0.011047 -0.026170 0.028840 -0.023760 0.000027 0.023733 15.730480 19.824155 7.383645 -5.937808 9.236930 -3.251637 18.130355 0.000018 502 C 0.122798 6.523556 39.019708 -0.104022 37.161516 0.41772080E+03 0.97483188E+04 9.803949 6.912361 -0.135942 1.931743 0.999418 29.185457 84.307913 0.611877 0.428941 -1.053602 0.000569 -0.004401 -0.021309 0.021766 -0.043969 0.004585 0.000763 -0.064690 0.023184 -0.058745 0.007979 0.050765 12.739129 18.071551 6.795855 -0.440024 8.568940 -0.632255 11.576895 -0.000039 503 C 1.127325 7.115610 38.314768 -0.026837 40.750189 0.40062597E+03 0.91343365E+04 10.152569 6.552833 0.079884 2.036120 0.999250 26.490633 72.535476 0.668371 0.401930 -1.084695 -0.035359 -0.016725 -0.020199 0.044022 -0.000102 -0.005520 -0.010892 -0.013676 0.013011 -0.012260 -0.003732 0.015992 14.434225 18.125620 7.036928 3.957040 8.991584 1.755091 16.185471 0.000015 504 C 1.115246 7.104646 36.951580 -0.125280 36.933945 0.41904483E+03 0.97793561E+04 9.775376 6.898457 0.066335 2.000855 0.999587 29.082994 83.799560 0.616285 0.425868 -1.056319 -0.008117 0.005630 0.010197 0.014197 -0.019815 -0.026971 -0.015916 -0.045458 -0.078731 -0.052998 0.009178 0.043820 12.840051 12.110909 3.687565 4.367904 7.000420 1.970317 19.408825 -0.000036 505 C 18.067393 5.347671 39.139390 0.620471 26.194636 0.24302320E+03 0.49670881E+04 8.086041 5.474608 0.034857 2.069004 0.999346 21.613584 58.968389 0.647981 0.462476 -1.031059 -0.024673 -0.059551 0.035389 0.073536 -0.067122 0.025991 -0.002790 -0.117607 -0.119244 -0.081718 -0.028590 0.110308 10.999220 13.978851 4.990115 -3.949630 7.033453 -1.373479 11.985357 0.000001 506 C 2.254650 7.770707 39.053255 0.627554 25.513128 0.25091464E+03 0.51677363E+04 7.963200 5.582025 0.014660 2.062695 0.999341 21.688562 59.332893 0.638621 0.465681 -1.029635 0.034274 0.036237 0.036233 0.061650 -0.079016 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14.198253 8.017396 45.239052 -0.128105 36.878632 0.44696044E+03 0.10606569E+05 9.755444 7.142689 -0.068258 1.945866 0.999526 29.890856 87.015865 0.602996 0.428041 -1.054358 0.003908 0.017983 -0.002032 0.018514 -0.000036 0.023383 -0.021519 0.014406 -0.100470 -0.048909 0.014020 0.034888 12.329737 8.859927 0.424400 -4.978988 11.898120 4.601904 16.231163 -0.000164 513 C 14.155979 9.072677 0.831422 -0.012487 40.633882 0.42068847E+03 0.97091443E+04 10.178637 6.743498 0.057712 2.028388 0.999234 26.656796 73.423036 0.654704 0.405360 -1.082450 0.023056 0.006605 -0.040136 0.046756 -0.005105 0.010310 0.002944 -0.020833 -0.032895 -0.019525 0.002430 0.017095 14.021655 12.076658 2.612698 -8.046474 12.103839 0.930323 17.884466 0.000670 514 C 14.872635 10.223893 0.586619 -0.134712 35.854815 0.43134972E+03 0.10128406E+05 9.566325 6.995988 0.002031 1.977652 0.999396 29.276812 84.311715 0.613048 0.425500 -1.057716 -0.008596 -0.003280 -0.002077 0.009432 -0.023688 0.038183 0.010621 -0.009895 -0.029155 -0.052543 0.013759 0.038784 12.108991 11.531981 5.281981 -5.462413 13.257186 -1.833273 11.537805 0.000090 515 C 15.059851 6.970338 43.109724 0.625027 25.076481 0.25655705E+03 0.53196229E+04 7.933694 5.678967 -0.014208 2.056254 0.999614 21.850937 60.208201 0.626647 0.471396 -1.025300 -0.006540 -0.056782 -0.028502 0.063869 -0.016158 0.022777 -0.109802 -0.010021 0.065485 -0.102816 -0.021328 0.124144 10.500455 8.852890 0.008306 -1.222604 12.132157 6.567605 10.516317 -0.000002 516 C 13.290354 8.952073 2.051354 0.643910 23.652017 0.24155817E+03 0.49532953E+04 7.689491 5.549075 -0.124937 2.028490 0.999334 21.624993 60.025411 0.624860 0.478025 -1.017697 -0.034672 -0.013143 0.050065 0.062300 -0.008425 0.091743 -0.004622 0.071089 -0.020433 -0.078536 -0.032715 0.111250 9.725956 8.389702 0.176064 -5.521958 8.622548 0.024862 12.165617 0.001235 517 C 17.403077 13.976308 44.794781 0.142166 47.871206 0.38779282E+03 0.88287766E+04 11.491271 6.621392 -0.222545 1.950522 0.998863 25.842152 72.265899 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-0.119180 36.849933 0.42946953E+03 0.10128818E+05 9.827757 7.057889 -0.176510 1.915833 0.999378 29.848064 87.708516 0.597078 0.434959 -1.046147 -0.000511 -0.014491 -0.005280 0.015431 -0.019179 0.045741 -0.010757 0.004540 -0.059673 -0.052411 -0.002386 0.054797 12.484792 11.479178 1.721089 -6.999394 10.566934 1.753003 15.408264 -0.000119 521 C 18.798141 15.842922 44.214962 0.000350 41.632004 0.41694624E+03 0.96189214E+04 10.404444 6.744572 -0.005151 2.008778 0.999227 26.681022 73.916313 0.648933 0.409129 -1.077971 -0.025801 -0.017657 0.024727 0.039860 -0.007968 0.004934 0.011802 -0.003476 0.007063 -0.016606 0.003063 0.013543 15.012381 14.685997 6.281295 -8.182053 15.034811 -1.742911 15.316335 -0.000063 522 C 18.325067 14.584808 43.922105 -0.150729 39.284570 0.43794671E+03 0.10361821E+05 10.228367 7.068587 0.022921 1.978007 0.999566 29.996637 87.800170 0.605084 0.427834 -1.052252 0.003447 0.008453 0.001496 0.009251 -0.031321 0.014899 0.010934 0.015470 0.040045 -0.044449 0.016372 0.028077 14.060375 12.930674 7.872916 -4.867053 18.404464 -1.884409 10.845988 -0.000022 523 C 16.891754 16.722780 2.005567 0.591388 24.551528 0.24625640E+03 0.50635309E+04 7.782034 5.530853 -0.043829 2.038104 0.999569 22.137888 61.119361 0.639458 0.465831 -1.026413 0.001966 0.039262 0.037500 0.054329 -0.026897 0.069241 -0.062436 0.015751 0.007075 -0.079851 -0.028631 0.108482 10.099241 7.536250 -0.372466 -3.891269 10.829873 4.950784 11.931600 0.000026 524 C 19.782537 16.530911 43.311459 0.566614 26.161943 0.26776610E+03 0.56131166E+04 8.141534 5.757160 0.002567 2.048782 0.999681 22.562938 62.562193 0.629456 0.464186 -1.029001 0.033593 0.011747 -0.034496 0.049563 -0.058976 0.075440 -0.011971 0.050091 -0.012242 -0.083367 -0.027163 0.110530 10.981629 11.582126 4.336599 -6.439373 9.538345 -2.205009 11.824415 0.000070 525 C 16.386471 11.572460 44.589419 -0.118238 88.352688 0.48535364E+03 0.11650244E+05 16.317294 7.343028 0.352241 2.060560 0.999845 30.137697 85.638042 0.612500 0.416604 -1.071286 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32.638496 0.42692611E+03 0.96610816E+04 8.006869 6.240553 0.647655 2.258235 0.999159 26.766777 67.640588 0.791240 0.342078 -1.156065 0.062237 -0.057611 0.023403 0.087978 -0.001725 0.039097 0.010279 -0.012103 -0.182977 -0.077100 0.036180 0.040919 9.978198 15.780470 5.153789 0.586226 7.646746 0.754029 6.507379 0.000002 700 O 2.238545 7.625434 40.321242 -0.550573 29.406454 0.40537196E+03 0.90211660E+04 7.331936 5.994090 0.792053 2.316598 0.999437 26.045379 64.469632 0.828081 0.332372 -1.168818 -0.025965 -0.032802 -0.029910 0.051427 -0.019617 0.010044 -0.001966 -0.034371 0.142253 -0.050503 0.001623 0.048880 8.680906 8.098694 1.482708 3.796543 5.171568 0.587294 12.772456 0.000000 701 O 3.118261 8.370983 38.379595 -0.553780 35.366964 0.47049982E+03 0.10892442E+05 8.444140 6.570114 0.568909 2.232963 0.999125 26.856216 68.304629 0.768993 0.344047 -1.156160 -0.053841 0.029513 -0.005925 0.061684 -0.013962 -0.040475 -0.021124 -0.027164 -0.144479 -0.074466 0.030557 0.043908 10.382795 15.346493 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0.012894 0.046709 -0.042355 0.029828 0.006171 -0.070448 0.009820 0.060628 9.793105 7.645319 2.301426 -3.419144 10.616210 -3.786802 11.117785 0.001789 705 O 13.062876 10.027364 2.680588 -0.533082 30.446062 0.43474881E+03 0.98863951E+04 7.632629 6.325034 0.541157 2.243278 0.997840 26.286366 66.667129 0.780527 0.345079 -1.153131 0.019118 -0.000004 -0.002271 0.019253 -0.039256 0.018857 0.046905 -0.012348 -0.037835 -0.070898 0.013443 0.057455 8.973353 8.513595 -2.220372 -3.893010 8.322072 3.205362 10.084393 -0.000817 706 O 17.409116 17.815065 2.278023 -0.565505 31.517057 0.43300292E+03 0.98416251E+04 7.806091 6.279597 0.621657 2.253568 0.999078 26.698294 67.803131 0.789089 0.341510 -1.155564 -0.002640 -0.037023 -0.016585 0.040654 0.004043 0.034387 0.022845 -0.079931 -0.022931 -0.060006 0.004289 0.055717 9.505704 5.978920 0.141917 -0.960995 12.833992 5.316530 9.704199 -0.000088 707 O 15.945607 16.243107 2.629360 -0.558463 30.466182 0.45001845E+03 0.10337439E+05 7.644664 6.480420 0.693719 2.260362 0.998573 27.392190 70.157491 0.761932 0.349951 -1.147417 0.023656 -0.022336 0.003148 0.032687 0.005084 -0.014541 -0.054871 0.069596 0.042570 -0.075577 0.019729 0.055848 8.747581 9.175066 0.733915 -4.579274 6.974279 0.412105 10.093396 -0.000521 708 O 0.068445 17.676645 43.581195 -0.562064 29.274412 0.45499072E+03 0.10479808E+05 7.445207 6.511927 0.799273 2.296362 0.998904 27.407103 70.276987 0.760865 0.349500 -1.147853 -0.011888 -0.023713 0.018155 0.032144 0.012267 0.060707 -0.015288 -0.024841 -0.126277 -0.085723 0.036432 0.049290 8.442344 8.497957 3.423262 -1.680773 9.812955 -0.521997 7.016121 -0.000565 709 O 0.066432 15.891438 42.286009 -0.559649 29.944890 0.43397450E+03 0.98637285E+04 7.524593 6.277106 0.654030 2.256397 0.999079 26.962035 68.348253 0.791486 0.340476 -1.157087 -0.010068 -0.007796 0.028602 0.031309 -0.034208 -0.030128 0.017515 0.055486 0.103897 -0.061459 -0.004213 0.065672 9.013212 8.769351 0.939524 -4.935722 6.659673 0.066872 11.610614 -0.000042 710 O 0.786309 18.935033 27.456416 -0.941313 46.448839 0.96326946E+03 0.26928757E+05 10.269902 9.514667 -0.501619 1.805383 0.998162 34.888703 100.566296 0.621680 0.352428 -1.138411 -0.035013 0.019271 0.012474 0.041868 0.018027 -0.020134 0.006277 -0.063914 -0.118875 -0.052200 -0.004314 0.056514 11.588866 11.607152 -0.544434 2.977611 10.877607 -0.096545 12.281838 -0.000002 711 O 18.641121 18.105609 25.306687 -0.530856 31.226189 0.44007308E+03 0.10044351E+05 7.788833 6.377975 0.480774 2.217721 0.998098 26.498976 67.469937 0.774171 0.346635 -1.151104 -0.011342 -0.000074 -0.028424 0.030603 -0.022040 -0.051509 -0.001562 -0.076018 -0.039177 -0.077261 0.023235 0.054026 9.292707 6.223209 -0.805905 0.050545 12.536308 5.136301 9.118605 -0.000008 712 O 0.245596 16.666590 25.350208 -0.576731 33.792691 0.45855783E+03 0.10556817E+05 8.149154 6.459783 0.549868 2.226370 0.998715 26.962892 68.572307 0.779640 0.341250 -1.157550 -0.038044 -0.008283 -0.031138 0.049855 0.005350 0.015908 -0.043870 0.062621 -0.046528 -0.065657 0.021261 0.044397 9.886369 11.849939 -0.066218 6.261251 6.773194 0.953457 11.035974 0.000002 713 O 15.947620 17.989117 21.056190 -0.552136 27.407492 0.42358184E+03 0.95846170E+04 7.077739 6.257854 0.925789 2.337830 0.999374 27.120771 68.955400 0.780771 0.346693 -1.150029 0.015519 -0.017443 0.014754 0.027618 -0.000980 -0.070398 -0.010777 -0.011654 -0.153600 -0.095292 0.031440 0.063851 7.884180 7.866100 -2.909756 1.479604 9.285616 -0.310177 6.500823 -0.000936 714 O 16.030156 16.196510 19.787297 -0.573102 31.771083 0.44443665E+03 0.10163197E+05 7.851921 6.350947 0.616608 2.242226 0.998985 27.123835 68.997665 0.787023 0.340329 -1.157059 0.016945 0.005975 0.033894 0.038362 0.032920 0.028294 0.022920 0.047315 0.120807 -0.061324 -0.006283 0.067608 9.716806 9.380305 -0.860028 5.689320 6.562812 0.164604 13.207300 -0.000059 715 O 0.952187 6.180384 20.857628 -0.570941 29.378257 0.45060907E+03 0.10361705E+05 7.471283 6.486369 0.827055 2.300546 0.999081 27.558545 70.782890 0.760747 0.350134 -1.146458 -0.012376 0.029897 0.015691 0.035962 -0.003609 -0.071142 -0.048815 -0.006648 -0.073255 -0.096153 0.016753 0.079400 8.631414 6.229027 -1.502973 0.198171 12.501313 2.514100 7.163901 -0.000203 716 O 19.510771 7.425890 19.897911 -0.574289 30.618306 0.44134489E+03 0.10065513E+05 7.627503 6.315148 0.691230 2.270117 0.998997 26.969760 68.305703 0.792552 0.338860 -1.159391 0.017116 0.002755 0.031866 0.036277 0.026677 0.042979 -0.001372 0.068341 0.070024 -0.058663 -0.010113 0.068776 9.180516 7.627829 1.265353 3.859517 8.548974 3.639115 11.364743 -0.000030 717 O 2.941110 7.832653 25.124445 -0.548734 32.541869 0.47098678E+03 0.10962379E+05 8.064952 6.673409 0.452138 2.204893 0.997607 26.953832 69.893359 0.742151 0.354583 -1.141629 -0.005792 0.041666 -0.018945 0.046136 -0.017569 -0.049933 -0.030265 0.017908 0.032820 -0.065265 0.006304 0.058962 9.248631 7.054832 -1.958150 2.868144 10.382619 -3.559832 10.308442 0.002046 718 O 2.947149 10.038876 25.466715 -0.556901 32.596054 0.46814897E+03 0.10847924E+05 8.011503 6.579889 0.490279 2.217114 0.997559 26.868909 68.853542 0.762183 0.346804 -1.151359 -0.022844 -0.001146 -0.011289 0.025507 0.040767 -0.014013 0.045631 -0.010940 -0.041141 -0.068004 0.008642 0.059361 9.517494 9.769227 2.569377 4.539785 8.409554 3.029624 10.373701 -0.000928 719 O 10.844059 22.205856 40.762793 -0.894168 43.882323 0.91678067E+03 0.25396010E+05 9.967713 9.348342 -0.439222 1.830124 0.996489 34.408658 99.777149 0.618545 0.357466 -1.130722 0.031611 0.046641 -0.002051 0.056381 -0.013735 -0.034524 -0.026870 0.094317 -0.053101 -0.065100 -0.004638 0.069738 11.032585 11.238483 0.008146 1.010272 9.785148 1.730055 12.074122 0.005575 720 O 15.079982 4.459317 40.613645 -0.957052 47.681753 0.99046676E+03 0.27872011E+05 10.424030 9.620294 -0.480671 1.802618 0.998699 35.369845 102.163986 0.621169 0.350403 -1.140480 0.034105 0.011075 -0.027574 0.045234 -0.028675 -0.025732 0.007920 -0.022239 -0.140648 -0.056589 -0.001995 0.058585 11.840618 11.988272 -0.328910 1.969448 11.081410 2.029305 12.452173 -0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.562906 The total net atomic charge of the unit cell is -0.000018 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= 3376691 The rms potential error without charges in kcal/mol is= 6.89265 The rms potential error with partial charges in kcal/mol is= 1.30687 The RRMSE value at monopole order= 0.18960 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.30701 The RRMSE value at monopole order with cloud penetration is= 0.18962 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.25686 The RRMSE value at dipole order= 0.03727 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.24941 The RRMSE value at dipole order with cloud penetration= 0.03619 ****************************************************** 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.