400 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.028000 0.000000 0.000000 }, { 0.000000 18.924000 0.000000 }, { 0.000000 -6.314321 17.372035 }] Cu 7.667308 9.429147 4.129506 0.688230 Cu 9.828866 10.703493 6.370846 0.732585 Cu 7.309813 1.559473 7.603045 0.699869 Cu 7.051652 -0.049179 4.790339 0.710349 Cu 16.681308 6.337693 4.556511 0.708906 Cu 0.814866 5.063346 2.315171 0.755541 Cu 16.323813 14.207367 1.082973 0.699793 Cu 16.065652 15.816019 3.895679 0.710610 Cu 10.360692 3.180532 13.242529 0.708950 Cu 8.199134 1.906186 11.001189 0.755563 Cu 10.718187 11.050206 9.768990 0.697085 Cu 10.976348 12.658858 12.581696 0.710210 Cu 1.346692 6.271986 12.815524 0.708883 Cu 17.213134 7.546333 15.056864 0.755559 Cu 1.704187 -1.597688 16.289062 0.699810 Cu 1.962348 -3.206340 13.476356 0.710244 H 9.069887 8.402629 5.908229 0.410074 H 8.446118 -0.543073 6.809838 0.423326 H 9.087915 17.390437 3.708929 0.485027 H 9.497150 -0.129343 3.547370 0.469084 H 9.035634 8.293729 1.813640 0.106953 H 9.603516 6.277404 0.873813 0.145262 H 9.217716 4.336004 2.049900 0.140431 H 7.416719 6.509972 4.883279 0.131368 H 7.990010 4.545141 6.311260 0.148499 H 7.622238 2.643901 2.868123 0.133633 H 11.530709 13.349520 5.475665 0.143880 H 12.572727 13.548744 9.243660 0.115488 H 12.864781 -2.904815 8.616529 0.140507 H 14.503526 -1.306843 8.187440 0.145700 H 15.819570 -1.507399 6.349479 0.107903 H 14.007756 14.120429 5.281099 0.124286 H 2.855635 7.457544 2.843802 0.141641 H 3.762444 0.945286 16.381829 0.135569 H 4.360973 3.407141 16.814393 0.160964 H 5.972676 5.002912 17.234796 0.142106 H 7.178750 11.277424 1.784108 0.103717 H 5.307443 8.065598 2.946297 0.123026 H 4.470944 -1.093282 5.491300 0.094793 H 3.281096 15.912962 5.831792 0.127790 H 4.395226 13.847754 5.744932 0.141992 H 7.761054 15.874185 4.918023 0.123254 H 8.617384 13.731484 6.304312 0.131590 H 5.765354 12.184301 4.105012 0.130338 H 0.055887 7.364210 2.777788 0.412672 H 17.460118 16.309913 1.876180 0.423244 H 0.073915 -1.623598 4.977088 0.484945 H 0.483150 15.896183 5.138648 0.469152 H 0.021634 7.473110 6.872377 0.106666 H 0.589516 9.489436 7.812204 0.145240 H 0.203716 11.430835 6.636117 0.140513 H 16.430719 9.256868 3.802738 0.131234 H 17.004010 11.221699 2.374757 0.148454 H 16.636238 13.122939 5.817895 0.133696 H 2.516709 2.417319 3.210352 0.144142 H 3.558727 -4.096225 16.814393 0.115887 H 3.850781 18.671655 0.069488 0.140486 H 5.489526 17.073682 0.498577 0.145819 H 6.805570 17.274239 2.336539 0.108024 H 4.993756 1.646411 3.404919 0.124263 H 11.869635 8.309295 5.842215 0.141504 H 12.776444 8.507233 9.676223 0.135532 H 13.374973 6.045378 9.243660 0.161211 H 14.986676 4.449607 8.823257 0.142429 H 16.192750 4.489415 6.901910 0.103776 H 14.321443 7.701241 5.739720 0.123230 H 13.484944 16.860122 3.194717 0.094982 H 12.295096 -0.146123 2.854225 0.127909 H 13.409226 1.919085 2.941086 0.142005 H 16.775054 -0.107345 3.767994 0.123228 H 17.631384 2.035356 2.381706 0.131785 H 14.779354 3.582539 4.581006 0.130815 H 8.958113 4.207050 11.463806 0.412665 H 9.581882 13.152752 10.562197 0.422939 H 8.940085 -4.780758 13.663106 0.484885 H 8.530850 12.739022 13.824665 0.469053 H 8.992366 4.315950 15.558395 0.106731 H 8.424484 6.332275 16.498222 0.145312 H 8.810284 8.273675 15.322135 0.140473 H 10.611281 6.099707 12.488756 0.131235 H 10.037990 8.064538 11.060775 0.148428 H 10.405762 9.965778 14.503912 0.133476 H 6.497291 -0.739841 11.896370 0.144153 H 5.455273 -0.939065 8.128375 0.115936 H 5.163219 15.514494 8.755506 0.140612 H 3.524474 13.916522 9.184595 0.145887 H 2.208430 14.117078 11.022556 0.107986 H 4.020244 -1.510750 12.090936 0.124241 H 15.172365 5.152135 14.528233 0.141621 H 14.265556 11.664393 0.990206 0.135623 H 13.667027 9.202538 0.557642 0.161219 H 12.055324 7.606767 0.137239 0.142513 H 10.849250 1.332255 15.587927 0.103844 H 12.720557 4.544081 14.425738 0.123209 H 13.557056 13.702961 11.880735 0.094915 H 14.746904 -3.303283 11.540243 0.127831 H 13.632774 -1.238075 11.627103 0.141936 H 10.266946 -3.264506 12.454012 0.123207 H 9.410616 -1.121805 11.067723 0.131832 H 12.262646 0.425378 13.267023 0.130773 H 17.972113 5.245469 14.594247 0.412649 H 0.567882 -3.700234 15.495855 0.423234 H 17.954085 14.233277 12.394947 0.484968 H 17.544850 -3.286504 12.233387 0.469147 H -0.021634 5.136569 10.499658 0.106689 H 17.438484 3.120243 9.559831 0.145269 H 17.824284 1.178844 10.735918 0.140512 H 1.597281 3.352811 13.569297 0.131247 H 1.023990 1.387980 14.997278 0.148483 H 1.391762 -0.513260 11.554140 0.133643 H 15.511291 10.192360 14.161683 0.144173 H 14.469273 16.705904 0.557642 0.115909 H 14.177219 -6.061976 17.302547 0.140451 H 12.538474 -4.464003 16.873458 0.145754 H 11.222430 -4.664560 15.035496 0.107975 H 13.034244 10.963268 13.967116 0.124261 H 6.158365 4.300384 11.529820 0.141634 H 5.251556 4.102446 7.695812 0.135591 H 4.653027 6.564301 8.128375 0.161273 H 3.041324 8.160072 8.548778 0.142550 H 1.835250 8.120264 10.470125 0.103820 H 3.706557 4.908438 11.632315 0.123203 H 4.543056 -4.250443 14.177318 0.094920 H 5.732904 12.755802 14.517810 0.127930 H 4.618774 10.690594 14.430949 0.142034 H 1.252946 12.717024 13.604041 0.123230 H 0.396616 10.574323 14.990329 0.131796 H 3.248646 9.027140 12.791029 0.130823 C 8.824706 7.509479 2.268788 0.078542 C 9.192477 6.303594 1.707671 -0.042177 C 8.945494 5.159706 2.386918 -0.100751 C 8.282063 5.241904 3.587325 0.141697 C 7.890856 6.469892 4.082428 0.028767 C 7.856602 3.876723 5.677181 0.188102 C 7.651083 2.831548 3.778418 0.122511 C 11.592004 13.176980 6.387697 0.183851 C 12.159886 13.290405 8.449758 0.145620 C 13.301058 14.907679 6.983558 0.157869 C 13.416438 15.953222 7.871269 -0.115163 C 14.382738 -2.025744 7.608951 -0.062917 C 15.159745 -2.145193 6.500615 0.108353 C 14.101502 14.834281 5.868273 -0.030806 C 2.871860 7.205550 1.949142 0.182261 C 3.369433 0.777823 17.207001 0.182474 C 4.667449 8.744985 1.170875 0.167402 C 4.860349 9.705407 0.225836 -0.052686 C 5.815833 10.643313 0.482943 -0.069176 C 6.547770 10.610723 1.634708 0.078988 C 5.444456 8.735737 2.315692 -0.021800 C 4.916236 -1.908256 5.437447 0.059797 C 4.191510 15.870133 5.652860 -0.098361 C 4.849532 14.646400 5.599007 -0.113478 C 6.185407 14.662901 5.324529 0.174208 C 6.848837 15.876640 5.103904 0.071526 C 8.103586 13.138713 5.805734 0.156738 C 6.544164 12.281263 4.603589 0.141845 C 17.838706 8.257360 6.417230 0.078505 C 0.178477 9.463246 6.978346 -0.041874 C 17.959494 10.607133 6.299100 -0.100246 C 17.296063 10.524935 5.098692 0.141939 C 16.904856 9.296948 4.603589 0.029591 C 16.870602 11.890116 3.008836 0.188122 C 16.665083 12.935292 4.907600 0.122712 C 2.578004 2.589859 2.298320 0.185625 C 3.145886 2.476435 0.236260 0.146987 C 4.287058 0.859161 1.702459 0.157452 C 4.402438 -0.186382 0.814748 -0.115187 C 5.368738 17.792584 1.077066 -0.062642 C 6.145745 17.912032 2.185402 0.108928 C 5.087502 0.932559 2.817744 -0.030643 C 11.885860 8.561290 6.736875 0.180656 C 12.383433 8.674695 8.851052 0.181624 C 13.681449 7.021854 7.515142 0.168274 C 13.874349 6.061433 8.460181 -0.051721 C 14.829833 5.123527 8.203075 -0.068640 C 15.561770 5.156117 7.051309 0.079271 C 14.458456 7.031102 6.370325 -0.021191 C 13.930236 17.675096 3.248571 0.060293 C 13.205510 -0.103293 3.033157 -0.098036 C 13.863532 1.120439 3.087011 -0.113509 C 15.199407 1.103938 3.361489 0.173937 C 15.862837 -0.109801 3.582114 0.071494 C 17.117586 2.628126 2.880283 0.157229 C 15.558164 3.485577 4.082428 0.142654 C 9.203294 5.100200 15.103247 0.078436 C 8.835523 6.306085 15.664364 -0.041874 C 9.082506 7.449973 14.985117 -0.100462 C 9.745937 7.367775 13.784710 0.141952 C 10.137144 6.139787 13.289607 0.029441 C 10.171398 8.732956 11.694854 0.187838 C 10.376917 9.778131 13.593617 0.122145 C 6.435996 -0.567301 10.984338 0.185650 C 5.868114 -0.680726 8.922277 0.147062 C 4.726942 -2.298000 10.388477 0.157479 C 4.611562 -3.343543 9.500766 -0.114943 C 3.645262 14.635423 9.763084 -0.062553 C 2.868255 14.754872 10.871420 0.108791 C 3.926498 -2.224602 11.503762 -0.030724 C 15.156140 5.404129 15.422893 0.182194 C 14.658567 11.831856 0.165034 0.182621 C 13.360551 3.864694 16.201160 0.168011 C 13.167651 2.904272 17.146199 -0.051615 C 12.212167 1.966366 16.889092 -0.068413 C 11.480230 1.998956 15.737327 0.079639 C 12.583544 3.873942 15.056343 -0.021127 C 13.111764 14.517935 11.934588 0.060424 C 13.836490 -3.260454 11.719175 -0.098174 C 13.178468 -2.036721 11.773028 -0.113628 C 11.842593 -2.053222 12.047506 0.173857 C 11.179163 -3.266961 12.268131 0.071536 C 9.924414 -0.529034 11.566301 0.157358 C 11.483836 0.328416 12.768446 0.142585 C 0.189294 4.352319 10.954805 0.078479 C 17.849523 3.146433 10.393689 -0.041886 C 0.068506 2.002546 11.072935 -0.100352 C 0.731937 2.084744 12.273343 0.141852 C 1.123144 3.312731 12.768446 0.029532 C 1.157398 0.719563 14.363199 0.188097 C 1.362917 -0.325613 12.464435 0.122532 C 15.449996 10.019820 15.073715 0.185644 C 14.882114 10.133244 17.135775 0.147017 C 13.740942 11.750518 15.669576 0.157359 C 13.625562 12.796061 16.557287 -0.115302 C 12.659262 -5.182905 16.294969 -0.062768 C 11.882255 -5.302353 15.186633 0.108858 C 12.940498 11.677120 14.554291 -0.030576 C 6.142140 4.048389 10.635160 0.182237 C 5.644567 3.934984 8.520983 0.182546 C 4.346551 5.587825 9.856893 0.168024 C 4.153651 6.548246 8.911854 -0.051540 C 3.198167 7.486152 9.168960 -0.068402 C 2.466230 7.453562 10.320726 0.079539 C 3.569544 5.578577 11.001710 -0.021155 C 4.097764 -5.065417 14.123464 0.060203 C 4.822490 12.712972 14.338878 -0.098011 C 4.164468 11.489240 14.285024 -0.113467 C 2.828593 11.505741 14.010546 0.173941 C 2.165163 12.719480 13.789921 0.071489 C 0.910414 9.981553 14.491752 0.157278 C 2.469836 9.124102 13.289607 0.142660 N 8.182909 7.601784 3.430977 -0.166592 N 7.935926 4.037441 4.318688 0.016346 N 7.562746 2.644049 5.929076 -0.152086 N 7.422128 1.977729 4.732142 -0.181465 N 10.932179 12.248216 7.011353 -0.164407 N 11.289134 12.328476 8.336840 -0.160310 N 12.372616 13.852256 7.242401 0.015212 N 15.020930 15.788141 5.618116 -0.225748 N 2.111079 6.285413 1.398449 -0.158778 N 2.430174 6.206422 0.053853 -0.196174 N 3.684923 7.730723 0.993680 0.019295 N 6.389123 9.659775 2.548478 -0.232546 N 6.199829 -1.892385 5.159494 -0.180659 N 6.920949 13.431608 5.244617 0.012978 N 8.428090 11.894870 5.546891 -0.153005 N 7.411311 11.351396 4.787733 -0.145500 N 17.196909 8.165055 5.255041 -0.170463 N 16.949926 11.729399 4.367330 0.016262 N 16.576746 13.122791 2.756942 -0.152055 N 16.436128 13.789111 3.953875 -0.181271 N 1.918179 3.518624 1.674664 -0.167056 N 2.275134 3.438364 0.349178 -0.160315 N 3.358616 1.914584 1.443616 0.015787 N 6.006930 -0.021302 3.067901 -0.225470 N 11.125079 9.481426 7.287569 -0.154227 N 11.444174 9.560418 8.632164 -0.195616 N 12.698923 8.036116 7.692337 0.018704 N 15.403123 6.107065 6.137540 -0.234612 N 15.213829 -1.264776 3.526523 -0.180428 N 15.934949 2.335231 3.441400 0.013622 N 17.442090 3.871970 3.139127 -0.157018 N 16.425311 4.415443 3.898285 -0.148997 N 9.845091 5.007895 13.941058 -0.170580 N 10.092074 8.572238 13.053347 0.016044 N 10.465254 9.965630 11.442959 -0.151633 N 10.605872 10.631950 12.639893 -0.181383 N 7.095821 0.361463 10.360682 -0.167092 N 6.738866 0.281203 9.035195 -0.160367 N 5.655384 -1.242577 10.129634 0.015796 N 3.007070 -3.178462 11.753919 -0.225611 N 15.916921 6.324266 15.973586 -0.158532 N 15.597826 6.403257 17.318182 -0.195899 N 14.343077 4.878956 16.378355 0.019007 N 11.638877 2.949904 14.823557 -0.234513 N 11.828171 -4.421936 12.212541 -0.180461 N 11.107051 -0.821929 12.127418 0.013693 N 9.599910 0.714809 11.825144 -0.157042 N 10.616689 1.258283 12.584302 -0.149112 N 0.831091 4.444624 12.116994 -0.170524 N 1.078074 0.880280 13.004705 0.016217 N 1.451254 -0.513112 14.615093 -0.151952 N 1.591872 -1.179432 13.418160 -0.181357 N 16.109821 9.091055 15.697371 -0.167142 N 15.752866 9.171315 17.022857 -0.160423 N 14.669384 10.695095 15.928419 0.015836 N 12.021070 12.630981 14.304134 -0.225710 N 6.902921 3.128253 10.084466 -0.158511 N 6.583826 3.049261 8.739871 -0.195894 N 5.329077 4.573563 9.679698 0.018991 N 2.624877 6.502614 11.234495 -0.234564 N 2.814171 -5.049545 13.845512 -0.180512 N 2.093051 10.274448 13.930635 0.013630 N 0.585910 8.737709 14.232908 -0.156972 N 1.602689 8.194236 13.473750 -0.149020 O 8.907635 9.256223 5.574686 -0.761242 O 7.831363 0.086574 6.509302 -0.825680 O 8.931071 -0.704729 3.813162 -0.872446 O 17.921635 6.510616 3.111331 -0.781458 O 16.845363 15.680265 2.176716 -0.825849 O 17.945071 16.471569 4.872856 -0.872452 O 9.120365 3.353456 11.797349 -0.781403 O 10.196637 12.523105 10.862733 -0.825358 O 9.096929 13.314408 13.558873 -0.872437 O 0.106365 6.099063 14.260704 -0.781442 O 1.182637 -3.070586 15.195319 -0.825906 O 0.082929 -3.861890 12.499179 -0.872442 Si 10.000132 -1.910122 15.766859 1.847384 Si 13.079675 10.587070 3.708408 1.821644 Si 0.986132 11.362641 10.291194 1.847346 Si 4.065675 5.179769 4.977609 1.822013 Si 8.027868 14.519801 1.605176 1.847189 Si 4.948325 2.022609 13.663627 1.822031 Si 17.041868 1.247038 7.080841 1.847435 Si 13.962325 7.429910 12.394426 1.822044 Si 9.014000 -3.157160 8.686018 1.825984 Si 0.000000 0.000000 0.000000 1.825976 Si 0.000000 9.462000 0.000000 1.821092 Si 9.014000 6.304839 8.686018 1.821147 F 9.423236 -0.669669 14.941687 -0.559124 F 11.424344 -2.034126 15.040708 -0.588001 F 9.307856 -3.056600 14.896520 -0.583311 F 10.445423 -3.068671 16.866509 -0.571359 F 8.561497 -1.857455 16.647621 -0.571539 F 10.852856 -0.980709 16.828290 -0.559778 F 13.804040 10.020929 5.090006 -0.587324 F 14.481892 10.265864 2.849014 -0.568595 F 12.524052 9.033709 3.406656 -0.598559 F 12.381630 11.086733 2.303532 -0.574315 F 13.625562 12.124406 4.019889 -0.590694 F 11.640680 10.874604 4.532364 -0.586236 F 0.409236 10.122188 11.116365 -0.559167 F 2.410344 11.486644 11.017345 -0.588033 F 0.293856 12.509118 11.161532 -0.583328 F 1.431423 12.521190 9.191544 -0.571285 F 17.575497 11.309974 9.410431 -0.571460 F 1.838856 10.433228 9.229762 -0.559903 F 4.790040 5.745910 3.596011 -0.587278 F 5.467892 5.500975 5.837004 -0.568372 F 3.510052 6.733131 5.279361 -0.598575 F 3.367630 4.680106 6.382486 -0.574538 F 4.611562 3.642434 4.666129 -0.590719 F 2.626680 4.892235 4.153654 -0.587564 F 8.604764 13.279348 2.430348 -0.558659 F 6.603656 14.643805 2.331327 -0.587905 F 8.720144 15.666279 2.475515 -0.583258 F 7.582577 15.678350 0.505526 -0.570951 F 9.466503 14.467134 0.724414 -0.571209 F 7.175144 13.590388 0.543745 -0.559431 F 4.223960 2.588750 12.282029 -0.587465 F 3.546108 2.343815 14.523021 -0.568455 F 5.503948 3.575970 13.965379 -0.598674 F 5.646370 1.522946 15.068503 -0.574380 F 4.402438 0.485273 13.352146 -0.590712 F 6.387320 1.735075 12.839671 -0.587543 F 17.618764 2.487491 6.255670 -0.559196 F 15.617656 1.123035 6.354690 -0.588034 F 17.734144 0.100561 6.210503 -0.583302 F 16.596577 0.088489 8.180491 -0.571335 F 0.452503 1.299705 7.961604 -0.571923 F 16.189144 2.176451 8.142273 -0.559843 F 13.237960 6.863769 13.776024 -0.587424 F 12.560108 7.108704 11.535031 -0.568432 F 14.517948 5.876548 12.092674 -0.598835 F 14.660370 7.929573 10.989549 -0.574419 F 13.416438 8.967245 12.705906 -0.590560 F 15.401320 7.717444 13.218381 -0.587576 F 8.694904 14.155059 8.924014 -0.576664 F 10.483282 -3.305033 9.415643 -0.577582 F 8.318119 -2.780480 10.164378 -0.584789 F 9.333096 -1.545380 8.448021 -0.577057 F 7.544718 15.914712 7.956392 -0.577684 F 9.709881 15.390159 7.207657 -0.584550 F 17.708904 -4.702540 17.134038 -0.576875 F 1.469282 12.757552 16.642410 -0.577629 F 17.332119 12.232999 15.893675 -0.584600 F 0.319096 17.312219 0.237997 -0.576868 F 16.558718 -0.147873 0.729625 -0.577614 F 0.695881 0.376680 1.478360 -0.584608 F 17.829692 3.565232 15.739064 -0.578339 F 1.629731 3.118741 17.154885 -0.567427 F 17.927043 1.517833 16.982901 -0.595840 F 0.198308 9.044447 1.632971 -0.578230 F 16.398269 9.490938 0.217150 -0.567584 F 0.100957 11.091846 0.389134 -0.595770 F 8.815692 5.887287 10.318989 -0.578367 F 10.643731 6.333777 8.903168 -0.567434 F 8.913043 7.934685 9.075151 -0.595555 F 9.212308 6.722392 7.053046 -0.579010 F 7.384269 6.275902 8.468867 -0.567511 F 9.114957 4.674994 8.296884 -0.595923 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 Cu 7.667308 9.429147 4.129506 0.688230 67.288501 0.99082290E+03 0.26795434E+05 14.295663 10.842347 1.380814 2.335334 0.996537 43.160202 107.299487 0.509049 0.444920 -1.118052 0.072686 0.005042 0.072687 0.102917 0.083968 -0.026427 -0.052671 0.083396 0.050197 -0.110440 -0.002435 0.112875 18.019489 14.455971 -0.624328 7.464435 21.484220 5.391544 18.118277 0.040249 2 Cu 9.828866 10.703493 6.370846 0.732585 72.237892 0.10646534E+04 0.29394298E+05 15.094290 11.361381 1.008697 2.217084 0.995293 43.480958 110.201063 0.487939 0.454658 -1.108981 -0.001421 -0.073028 -0.104769 0.127717 0.048705 -0.016267 0.024920 0.000256 0.104826 -0.073992 0.028785 0.045207 19.048772 22.411826 -1.168118 8.292596 20.671852 -0.210728 14.062638 -0.035330 3 Cu 7.309813 1.559473 7.603045 0.699869 73.208102 0.10791922E+04 0.29930116E+05 15.235831 11.456231 1.006170 2.208370 0.995072 44.206344 112.699877 0.484262 0.456054 -1.106902 0.068610 -0.057904 -0.042356 0.099269 -0.004300 0.045366 0.056072 0.052714 -0.084062 -0.087987 0.017578 0.070409 18.957857 9.314894 -0.949258 -4.929027 21.992964 -1.761436 25.565712 -0.531571 4 Cu 7.051652 -0.049179 4.790339 0.710349 67.708616 0.11022566E+04 0.30515079E+05 14.199897 11.350278 1.364499 2.332998 0.994821 43.096909 107.264391 0.504792 0.438290 -1.125892 0.117380 -0.017055 0.052493 0.129709 -0.031611 0.015248 0.035399 0.054016 0.100335 -0.072336 0.024819 0.047517 16.984050 11.687116 3.060442 4.680510 20.360528 0.118620 18.904506 0.568297 5 Cu 16.681308 6.337693 4.556511 0.708906 65.878480 0.96682729E+03 0.25973207E+05 14.074376 10.688936 1.472560 2.365126 0.997053 42.800837 105.872503 0.514491 0.443151 -1.119750 0.073227 -0.004944 -0.073862 0.104126 -0.082459 0.024749 -0.052619 0.084869 0.047232 -0.109665 -0.001271 0.110936 17.722970 14.225478 0.632756 -7.324979 21.124785 5.282857 17.818648 -0.525652 6 Cu 0.814866 5.063346 2.315171 0.755541 70.508163 0.10347400E+04 0.28345284E+05 14.824470 11.172336 1.147965 2.264593 0.995755 43.031288 108.380815 0.494275 0.452364 -1.111180 -0.002865 0.073923 0.103382 0.127124 -0.049040 0.015457 0.025848 -0.002233 0.103170 -0.074105 0.028020 0.046085 18.691898 21.978013 1.143007 -8.108285 20.306774 -0.205176 13.790906 0.548416 7 Cu 16.323813 14.207367 1.082973 0.699793 73.206915 0.10792008E+04 0.29930396E+05 15.235546 11.456226 1.006217 2.208375 0.995073 44.207033 112.701483 0.484266 0.456050 -1.106906 0.068531 0.057927 0.042413 0.099252 0.004321 -0.045355 0.056103 0.052787 -0.084084 -0.088030 0.017610 0.070420 18.956894 9.314758 0.949237 4.928783 21.990814 -1.761019 25.565110 -0.530887 8 Cu 16.065652 15.816019 3.895679 0.710610 67.687747 0.11018599E+04 0.30501119E+05 14.196711 11.347991 1.365075 2.333236 0.994823 43.091429 107.242875 0.504863 0.438271 -1.125913 0.117295 0.017005 -0.052483 0.129621 0.031604 -0.015172 0.035444 0.053895 0.100206 -0.072289 0.024788 0.047501 16.979766 11.685509 -3.058472 -4.681113 20.351434 0.118906 18.902356 0.569557 9 Cu 10.360692 3.180532 13.242529 0.708950 65.871194 0.96671517E+03 0.25969366E+05 14.073198 10.688194 1.472708 2.365180 0.997055 42.799438 105.866345 0.514520 0.443140 -1.119760 -0.073286 -0.004966 -0.073830 0.104146 0.082441 -0.024735 -0.052652 0.084916 0.047477 -0.109714 -0.001207 0.110921 17.721287 14.222573 -0.633346 7.322825 21.124856 5.282576 17.816433 -0.525721 10 Cu 8.199134 1.906186 11.001189 0.755563 70.498093 0.10346029E+04 0.28340487E+05 14.822930 11.171495 1.148251 2.264708 0.995754 43.029158 108.372184 0.494302 0.452356 -1.111189 0.002935 0.073904 0.103302 0.127050 0.049028 -0.015504 0.025819 -0.002238 0.103304 -0.074117 0.028044 0.046073 18.689169 21.973358 -1.141799 8.106305 20.305109 -0.204637 13.789041 0.548500 11 Cu 10.718187 11.050206 9.768990 0.697085 73.445601 0.10832321E+04 0.30072474E+05 15.271381 11.480637 1.001272 2.206230 0.995080 44.263320 112.929521 0.483523 0.456291 -1.106676 -0.069252 0.057989 0.041971 0.099600 -0.004551 0.045204 0.056239 0.052144 -0.083151 -0.087964 0.017914 0.070051 19.004989 9.332904 -0.950901 -4.938235 22.041558 -1.766992 25.640506 -0.509745 12 Cu 10.976348 12.658858 12.581696 0.710210 67.720129 0.11024664E+04 0.30522430E+05 14.201629 11.351426 1.364809 2.333049 0.994822 43.100108 107.276107 0.504761 0.438295 -1.125885 -0.117167 0.016979 -0.052493 0.129507 -0.031637 0.014999 0.035512 0.053999 0.099819 -0.072293 0.024895 0.047398 16.986548 11.688640 3.060362 4.682534 20.359742 0.120480 18.911263 0.576523 13 Cu 1.346692 6.271986 12.815524 0.708883 65.870796 0.96672661E+03 0.25969753E+05 14.073129 10.688268 1.472778 2.365196 0.997055 42.799718 105.867235 0.514517 0.443141 -1.119759 -0.073229 0.004946 0.073878 0.104139 -0.082448 0.024773 -0.052645 0.084923 0.047391 -0.109698 -0.001256 0.110954 17.720885 14.223079 0.633070 -7.323070 21.123193 5.282319 17.816382 -0.525399 14 Cu 17.213134 7.546333 15.056864 0.755559 70.498019 0.10346131E+04 0.28340850E+05 14.822922 11.171566 1.148186 2.264681 0.995755 43.029501 108.373390 0.494299 0.452357 -1.111188 0.002910 -0.073911 -0.103328 0.127075 -0.049045 0.015466 0.025807 -0.002197 0.103210 -0.074104 0.028050 0.046053 18.689053 21.973916 1.141428 -8.106270 20.304300 -0.204591 13.788944 0.548355 15 Cu 1.704187 -1.597688 16.289062 0.699810 73.215369 0.10793068E+04 0.29934171E+05 15.236924 11.456934 1.005942 2.208279 0.995073 44.208122 112.707078 0.484240 0.456061 -1.106895 -0.068546 -0.057920 -0.042383 0.099245 0.004305 -0.045343 0.056045 0.052710 -0.083894 -0.087934 0.017560 0.070374 18.959213 9.315848 0.950143 4.929760 21.993580 -1.759534 25.568211 -0.530929 16 Cu 1.962348 -3.206340 13.476356 0.710244 67.711665 0.11023366E+04 0.30517918E+05 14.200360 11.350755 1.364371 2.332935 0.994821 43.098616 107.270566 0.504776 0.438295 -1.125886 -0.117371 -0.017036 0.052499 0.129701 0.031594 -0.015194 0.035431 0.053941 0.100319 -0.072306 0.024780 0.047526 16.984244 11.687772 -3.059827 -4.681516 20.358334 0.119287 18.906625 0.568817 17 H 9.069887 8.402629 5.908229 0.410074 0.551235 0.36149550E+01 0.30654684E+02 1.342745 1.295477 -2.006297 2.067717 0.993455 3.012730 9.294790 0.414882 1.740956 -0.623065 0.004667 -0.022312 0.007510 0.024000 0.001237 0.000121 0.003658 0.003717 -0.009606 -0.005711 0.001590 0.004121 1.371914 1.203132 -0.010213 0.114143 1.613146 -0.190075 1.299464 -0.000018 18 H 8.446118 -0.543073 6.809838 0.423326 0.625098 0.42813094E+01 0.37697679E+02 1.446538 1.400896 -1.855892 2.154207 0.992803 2.897599 8.971749 0.404670 1.718963 -0.627968 0.019237 -0.017239 0.004872 0.026287 -0.002821 -0.000548 0.007750 -0.002226 -0.010170 -0.008780 -0.000123 0.008902 1.472907 1.415897 -0.262781 0.138543 1.569564 -0.190905 1.433261 -0.000448 19 H 9.087915 17.390437 3.708929 0.485027 0.363824 0.20432820E+01 0.14788372E+02 0.978307 0.946391 -1.452638 2.420044 0.999950 1.982932 5.367648 0.514838 1.643781 -0.642136 -0.004864 -0.017577 0.003166 0.018510 -0.001217 -0.006457 -0.006029 -0.000362 -0.018151 -0.011793 0.004249 0.007543 0.988480 0.885035 -0.005066 -0.011761 1.225918 0.049939 0.854489 0.000009 20 H 9.497150 -0.129343 3.547370 0.469084 0.389460 0.21976873E+01 0.15843348E+02 0.946141 0.921069 -1.345904 2.468367 0.999927 1.823462 4.582396 0.586915 1.447603 -0.677714 0.006666 0.024064 -0.004220 0.025324 0.008164 -0.007938 -0.001998 -0.016219 -0.032765 -0.015981 -0.001875 0.017856 0.951292 1.007173 0.154506 -0.076978 1.019200 -0.063747 0.827502 -0.000030 21 H 9.035634 8.293729 1.813640 0.106953 1.073150 0.76418125E+01 0.73639062E+02 1.695263 1.589631 -0.787527 2.511834 0.999651 3.278684 8.883999 0.512586 1.240017 -0.719662 0.017876 0.036374 -0.028446 0.049516 0.005486 -0.009086 -0.006956 -0.018832 0.017874 -0.016426 -0.000388 0.016813 1.744808 1.465253 0.178734 -0.167473 2.124331 -0.408619 1.644840 0.000039 22 H 9.603516 6.277404 0.873813 0.145262 0.983170 0.64480194E+01 0.60458449E+02 1.677819 1.513605 -1.084140 2.376592 0.997636 3.431612 9.636045 0.490281 1.332387 -0.696252 0.012139 -0.004267 -0.036012 0.038242 0.000893 -0.002641 -0.009312 -0.017385 0.010503 -0.010979 -0.003936 0.014915 1.787161 1.557807 -0.012652 -0.589322 1.420453 0.086995 2.383224 0.000004 23 H 9.217716 4.336004 2.049900 0.140431 1.092275 0.80196936E+01 0.78757591E+02 1.754742 1.659729 -1.095918 2.383244 0.996613 3.394664 9.496403 0.484199 1.288095 -0.707972 0.016210 -0.027629 -0.024550 0.040359 -0.004193 -0.004691 0.001136 -0.009643 -0.012781 -0.008478 -0.000644 0.009122 1.775820 1.485511 -0.204212 -0.244560 2.133706 0.252746 1.708244 -0.000029 24 H 7.416719 6.509972 4.883279 0.131368 1.029353 0.75100536E+01 0.73770090E+02 1.787038 1.681660 -1.353446 2.257730 0.993892 3.701054 10.933519 0.441575 1.412098 -0.680465 -0.025810 0.002997 0.042366 0.049699 -0.004719 -0.008845 0.001842 -0.014372 0.022884 -0.015283 0.002742 0.012541 1.831525 1.721825 0.084131 -0.394150 1.608687 -0.073759 2.164062 0.000037 25 H 7.990010 4.545141 6.311260 0.148499 0.944904 0.63616134E+01 0.60260258E+02 1.714814 1.567973 -1.389651 2.245709 0.994454 3.657284 10.790483 0.446171 1.449242 -0.672576 0.001958 0.038235 0.039226 0.054813 0.001312 -0.005179 0.004167 -0.017996 0.007789 -0.012472 0.002330 0.010142 1.786324 1.390091 0.187575 0.163731 1.933681 0.519836 2.035201 0.000149 26 H 7.622238 2.643901 2.868123 0.133633 1.044181 0.73942625E+01 0.70752803E+02 1.677753 1.577821 -0.811732 2.520624 0.999576 3.151510 8.542195 0.506997 1.262559 -0.715583 -0.005458 -0.012148 -0.055666 0.057237 0.001772 0.001273 0.005258 -0.020442 0.054929 -0.019547 -0.000314 0.019861 1.698763 1.366688 0.095843 0.005313 1.494247 0.180598 2.235353 -0.000186 27 H 11.530709 13.349520 5.475665 0.143880 1.049081 0.75392160E+01 0.72979621E+02 1.728556 1.629700 -0.906578 2.488109 0.999244 3.213363 8.954845 0.478972 1.321053 -0.702788 -0.008237 0.005806 -0.061896 0.062711 0.007738 0.008878 -0.010426 -0.002241 0.054253 -0.021513 -0.001360 0.022874 1.752807 1.505324 0.004299 0.040586 1.439847 -0.099670 2.313251 -0.000132 28 H 12.572727 13.548744 9.243660 0.115488 1.144824 0.82675906E+01 0.82271045E+02 1.843280 1.710901 -1.113636 2.360296 0.996436 3.586467 10.285543 0.463592 1.327707 -0.698714 0.017631 0.011998 0.046117 0.050809 0.005750 0.006796 -0.002143 0.006391 0.026167 -0.012373 0.000163 0.012210 1.887360 1.598513 0.170001 0.356887 1.598938 0.282787 2.464629 0.000068 29 H 12.864781 -2.904815 8.616529 0.140507 0.991125 0.69139284E+01 0.66058677E+02 1.696100 1.576651 -1.157391 2.348437 0.996366 3.507788 9.988034 0.475470 1.348272 -0.693234 -0.025650 0.011754 0.024859 0.037604 0.002486 -0.008206 0.006034 -0.011545 -0.000453 -0.013246 0.003208 0.010038 1.755824 1.822983 0.053220 -0.558167 1.402258 0.060736 2.042232 0.000000 30 H 14.503526 -1.306843 8.187440 0.145700 1.065506 0.75331649E+01 0.72381680E+02 1.693649 1.584654 -0.905152 2.474109 0.999400 3.185425 8.637866 0.509956 1.250036 -0.717730 0.003858 0.036408 0.022678 0.043067 0.000062 -0.008160 0.010440 -0.009216 0.008774 -0.013191 -0.001934 0.015125 1.731659 1.448955 0.257656 0.026389 1.995702 0.453393 1.750319 0.000314 31 H 15.819570 -1.507399 6.349479 0.107903 1.124504 0.78473949E+01 0.78130988E+02 1.900896 1.717565 -1.501570 2.163966 0.993077 4.005286 12.010428 0.436391 1.409718 -0.679045 0.031241 0.035094 0.000206 0.046985 0.007730 -0.005359 0.000696 -0.001619 -0.009281 -0.009547 -0.000558 0.010105 2.021238 2.155287 0.771195 -0.209948 2.289282 -0.104672 1.619144 0.000512 32 H 14.007756 14.120429 5.281099 0.124286 1.090601 0.79302271E+01 0.78743426E+02 1.826025 1.701439 -1.518662 2.166616 0.992810 3.840043 11.301438 0.450608 1.368921 -0.687696 -0.006617 -0.034273 -0.027130 0.044209 0.003863 0.001339 0.002275 -0.003252 0.005450 -0.005103 -0.000184 0.005286 1.872382 1.577024 0.104669 -0.105801 2.185147 0.534839 1.854974 0.000408 33 H 2.855635 7.457544 2.843802 0.141641 1.085104 0.78929470E+01 0.77755235E+02 1.797978 1.689164 -1.122035 2.379060 0.997058 3.424142 9.819074 0.458649 1.355613 -0.694039 -0.004969 0.012084 0.057867 0.059323 0.006547 -0.007705 0.009936 -0.003886 0.021864 -0.016733 0.002488 0.014246 1.833175 1.565739 0.021090 -0.003920 1.490987 0.134233 2.442798 -0.000178 34 H 3.762444 0.945286 16.381829 0.135569 1.056825 0.72213689E+01 0.70307338E+02 1.820172 1.649533 -1.334075 2.262254 0.994482 3.711260 10.947968 0.445237 1.412972 -0.679733 0.018003 0.009201 -0.048942 0.052953 0.005806 -0.001780 0.007709 -0.001388 0.020562 -0.011709 0.000452 0.011257 1.916704 1.637988 0.170654 -0.454224 1.487901 -0.243701 2.624222 0.000271 35 H 4.360973 3.407141 16.814393 0.160964 1.001140 0.69719777E+01 0.66857323E+02 1.734406 1.606858 -1.144771 2.379075 0.996941 3.340528 9.578064 0.459921 1.388769 -0.687048 -0.020243 0.005492 -0.037971 0.043379 0.001606 0.007686 -0.007257 -0.005434 0.003521 -0.011618 0.001172 0.010446 1.803317 1.768397 0.111233 0.490020 1.437263 0.038886 2.204292 -0.000000 36 H 5.972676 5.002912 17.234796 0.142106 1.076344 0.75438946E+01 0.72620371E+02 1.720090 1.596733 -0.837607 2.505394 0.999678 3.184844 8.687195 0.502045 1.267361 -0.714183 0.003254 0.029015 -0.030758 0.042409 0.004223 0.006640 -0.012032 -0.000139 0.016020 -0.015564 0.000971 0.014593 1.776092 1.488557 0.288721 -0.123795 1.991860 -0.466959 1.847858 0.000034 37 H 7.178750 11.277424 1.784108 0.103717 1.230991 0.86282365E+01 0.86952689E+02 1.937624 1.742291 -1.381316 2.218707 0.993657 3.832687 11.132945 0.460675 1.319321 -0.698442 0.032125 0.036316 0.001153 0.048500 0.007980 0.000917 -0.002344 0.009355 -0.004726 -0.009268 -0.000781 0.010049 2.067095 2.062618 0.771657 0.202512 2.456924 0.186290 1.681742 0.000044 38 H 5.307443 8.065598 2.946297 0.123026 1.080412 0.78958889E+01 0.78452331E+02 1.835503 1.714884 -1.367534 2.242409 0.993575 3.786244 11.209475 0.441369 1.396689 -0.683076 -0.007004 -0.033036 0.031287 0.046036 0.003499 0.001935 -0.004972 -0.004000 0.013450 -0.007829 0.000199 0.007631 1.883376 1.641258 0.217457 0.009298 2.095490 -0.552799 1.913381 0.000033 39 H 4.470944 -1.093282 5.491300 0.094793 1.174195 0.85625304E+01 0.84451030E+02 1.763153 1.655499 -0.831179 2.477677 0.999286 3.347549 9.021891 0.517388 1.200292 -0.729330 -0.031051 0.039444 0.004047 0.050362 -0.012816 -0.004939 0.002464 0.002470 -0.048232 -0.017006 -0.004657 0.021663 1.808108 1.696140 -0.424698 -0.006764 2.257693 -0.027533 1.470489 0.000519 40 H 3.281096 15.912962 5.831792 0.127790 0.956228 0.64043072E+01 0.58392935E+02 1.497441 1.398841 -0.746329 2.533017 0.999836 3.003023 7.631982 0.586303 1.145766 -0.742257 -0.037114 0.001142 0.007380 0.037858 -0.000667 -0.007606 -0.001368 0.001382 -0.062460 -0.022608 0.009748 0.012860 1.541253 2.150891 -0.051276 -0.126064 1.233710 -0.003168 1.239159 0.000339 41 H 4.395226 13.847754 5.744932 0.141992 0.918437 0.63428381E+01 0.57504124E+02 1.443908 1.384671 -0.767846 2.536550 0.999826 2.884058 7.230851 0.596005 1.133550 -0.746696 -0.023515 -0.031424 0.008047 0.040065 0.005689 -0.003301 -0.003931 -0.003075 -0.032073 -0.011835 -0.000544 0.012379 1.448405 1.435275 0.258590 -0.089664 1.708243 -0.056446 1.201696 -0.000001 42 H 7.761054 15.874185 4.918023 0.123254 0.963189 0.71200666E+01 0.68824488E+02 1.695447 1.628115 -1.163830 2.349156 0.995580 3.576122 10.386642 0.453868 1.396103 -0.684275 0.047216 0.000302 -0.007440 0.047800 -0.000050 -0.002376 -0.000697 0.009636 -0.048218 -0.016292 0.003243 0.013048 1.710947 2.068974 -0.049902 -0.159007 1.553274 -0.033413 1.510592 0.000574 43 H 8.617384 13.731484 6.304312 0.131590 0.995032 0.68015940E+01 0.65439056E+02 1.761830 1.610002 -1.371800 2.236250 0.994186 3.803233 11.266497 0.445457 1.429136 -0.675704 0.028376 0.030397 0.026423 0.049268 -0.002247 0.003581 0.002793 0.003703 -0.005871 -0.006212 0.001365 0.004847 1.832405 1.794560 0.320008 0.456110 1.904065 0.482166 1.798591 0.000006 44 H 5.765354 12.184301 4.105012 0.130338 1.175198 0.84906650E+01 0.83918652E+02 1.807032 1.685079 -0.892614 2.484575 0.999011 3.223695 8.817717 0.494150 1.254094 -0.718347 -0.045040 -0.008372 -0.036848 0.058792 0.002176 0.017607 0.004445 0.016612 -0.027453 -0.019429 -0.003820 0.023249 1.844875 2.146050 0.120489 0.491089 1.586901 0.199262 1.801675 -0.000036 45 H 0.055887 7.364210 2.777788 0.412672 0.546846 0.35826446E+01 0.30331555E+02 1.338927 1.292352 -1.939741 2.092484 0.993230 3.006688 9.287612 0.413834 1.748192 -0.622029 0.004776 0.022317 -0.007382 0.023986 -0.001093 0.000136 0.003663 0.003806 -0.009322 -0.005702 0.001797 0.003905 1.367816 1.200843 0.009592 -0.113656 1.606294 -0.187966 1.296312 0.000190 46 H 17.460118 16.309913 1.876180 0.423244 0.625247 0.42825260E+01 0.37710183E+02 1.446629 1.400983 -1.855626 2.154252 0.992809 2.897815 8.971941 0.404716 1.718688 -0.628008 0.019246 0.017226 -0.004887 0.026288 0.002824 0.000542 0.007742 -0.002227 -0.010184 -0.008776 -0.000120 0.008896 1.473000 1.415993 0.262802 -0.138559 1.569650 -0.190919 1.433356 -0.000444 47 H 0.073915 -1.623598 4.977088 0.484945 0.363981 0.20443933E+01 0.14798286E+02 0.978538 0.946605 -1.452600 2.419963 0.999950 1.983443 5.369205 0.514819 1.643632 -0.642157 -0.004874 0.017566 -0.003141 0.018499 0.001210 0.006465 -0.006027 -0.000359 -0.018127 -0.011790 0.004239 0.007551 0.988716 0.885240 0.005071 0.011765 1.226234 0.049962 0.854675 0.000025 48 H 0.483150 15.896183 5.138648 0.469152 0.389339 0.21968436E+01 0.15836004E+02 0.946020 0.920954 -1.346064 2.468385 0.999927 1.823149 4.581672 0.586883 1.447798 -0.677680 0.006663 -0.024069 0.004235 0.025331 -0.008166 0.007936 -0.001996 -0.016219 -0.032741 -0.015976 -0.001877 0.017853 0.951172 1.007047 -0.154478 0.076958 1.019068 -0.063732 0.827401 -0.000023 49 H 0.021634 7.473110 6.872377 0.106666 1.074393 0.76525088E+01 0.73768263E+02 1.696565 1.590726 -0.787144 2.511792 0.999649 3.280949 8.891844 0.512416 1.239989 -0.719663 0.017963 -0.036285 0.028517 0.049522 -0.005475 0.009087 -0.006976 -0.018820 0.017971 -0.016428 -0.000404 0.016832 1.746199 1.466294 -0.178993 0.167707 2.126161 -0.409213 1.646141 -0.000605 50 H 0.589516 9.489436 7.812204 0.145240 0.983163 0.64477670E+01 0.60453489E+02 1.677580 1.513404 -1.083897 2.376679 0.997642 3.431189 9.633609 0.490413 1.332085 -0.696315 0.012136 0.004264 0.036011 0.038240 -0.000897 0.002641 -0.009301 -0.017365 0.010512 -0.010970 -0.003929 0.014899 1.786872 1.557578 0.012661 0.589211 1.420198 0.086992 2.382840 -0.000453 51 H 0.203716 11.430835 6.636117 0.140513 1.091691 0.80137620E+01 0.78681552E+02 1.753867 1.658924 -1.095363 2.383591 0.996625 3.392953 9.489271 0.484420 1.287799 -0.708042 0.016239 0.027647 0.024539 0.040376 0.004205 0.004672 0.001148 -0.009618 -0.012847 -0.008459 -0.000673 0.009132 1.774913 1.484808 0.204117 0.244349 2.132625 0.252619 1.707307 -0.000109 52 H 16.430719 9.256868 3.802738 0.131234 1.030988 0.75241712E+01 0.73942157E+02 1.788710 1.683056 -1.354159 2.257178 0.993880 3.703690 10.943140 0.441472 1.411788 -0.680514 -0.025745 -0.002897 -0.042374 0.049667 0.004652 0.008861 0.001774 -0.014345 0.022858 -0.015264 0.002779 0.012485 1.833309 1.723427 -0.084297 0.394864 1.610001 -0.073928 2.166500 -0.000654 53 H 17.004010 11.221699 2.374757 0.148454 0.945095 0.63631756E+01 0.60278212E+02 1.714974 1.568111 -1.389587 2.245701 0.994454 3.657556 10.791250 0.446179 1.449141 -0.672593 0.001946 -0.038219 -0.039229 0.054803 -0.001303 0.005180 0.004164 -0.017979 0.007799 -0.012464 0.002329 0.010135 1.786492 1.390207 -0.187599 -0.163767 1.933854 0.519902 2.035414 0.000142 54 H 16.636238 13.122939 5.817895 0.133696 1.043740 0.73902199E+01 0.70703588E+02 1.677223 1.577348 -0.811812 2.520658 0.999575 3.150579 8.538694 0.507099 1.262493 -0.715602 -0.005495 0.012162 0.055686 0.057262 -0.001760 -0.001278 0.005260 -0.020418 0.054938 -0.019535 -0.000329 0.019864 1.698220 1.366310 -0.095785 -0.005328 1.493765 0.180532 2.234584 -0.000189 55 H 2.516709 2.417319 3.210352 0.144142 1.047346 0.75232368E+01 0.72786075E+02 1.726718 1.628036 -0.906094 2.488655 0.999251 3.210126 8.943337 0.479190 1.321157 -0.702777 -0.008203 -0.005938 0.062035 0.062856 -0.007669 -0.008887 -0.010474 -0.002270 0.054297 -0.021482 -0.001440 0.022921 1.750936 1.503836 -0.004274 -0.040558 1.438450 -0.099570 2.310523 -0.000160 56 H 3.558727 -4.096225 16.814393 0.115887 1.142436 0.82458458E+01 0.81998771E+02 1.840698 1.708657 -1.112520 2.361191 0.996471 3.581390 10.266714 0.463904 1.327718 -0.698729 0.017740 -0.012014 -0.046138 0.050870 -0.005692 -0.006796 -0.002133 0.006436 0.025992 -0.012302 0.000127 0.012175 1.884640 1.596441 -0.169626 -0.356214 1.596789 0.282209 2.460691 0.000199 57 H 3.850781 18.671655 0.069488 0.140486 0.991272 0.69149373E+01 0.66069073E+02 1.696085 1.576622 -1.157379 2.348409 0.996366 3.507749 9.987164 0.475552 1.348025 -0.693284 -0.025638 -0.011820 -0.024869 0.037623 -0.002473 0.008214 0.006045 -0.011558 -0.000484 -0.013255 0.003198 0.010057 1.755815 1.822975 -0.053193 0.558200 1.402200 0.060741 2.042271 -0.000007 58 H 5.489526 17.073682 0.498577 0.145819 1.065027 0.75289333E+01 0.72330660E+02 1.693152 1.584223 -0.904941 2.474302 0.999403 3.184393 8.634371 0.510019 1.250059 -0.717728 0.003861 -0.036434 -0.022676 0.043088 -0.000052 0.008145 0.010446 -0.009224 0.008766 -0.013177 -0.001951 0.015128 1.731127 1.448531 -0.257512 -0.026386 1.995046 0.453207 1.749803 0.000348 59 H 6.805570 17.274239 2.336539 0.108024 1.124107 0.78439902E+01 0.78089007E+02 1.900513 1.717246 -1.501644 2.164028 0.993082 4.004265 12.006941 0.436409 1.409805 -0.679031 0.031240 -0.035101 -0.000173 0.046990 -0.007722 0.005345 0.000676 -0.001595 -0.009266 -0.009518 -0.000580 0.010098 2.020791 2.154807 -0.770979 0.209874 2.288770 -0.104655 1.618797 0.000483 60 H 4.993756 1.646411 3.404919 0.124263 1.090715 0.79310294E+01 0.78752044E+02 1.826015 1.701417 -1.518660 2.166589 0.992812 3.840039 11.300845 0.450662 1.368747 -0.687729 -0.006559 0.034241 0.027176 0.044204 -0.003850 -0.001343 0.002270 -0.003234 0.005491 -0.005094 -0.000181 0.005275 1.872379 1.576967 -0.104657 0.105766 2.185200 0.534892 1.854971 0.000415 61 H 11.869635 8.309295 5.842215 0.141504 1.086744 0.79085388E+01 0.77949187E+02 1.799879 1.690890 -1.123832 2.378034 0.997034 3.427344 9.831587 0.458379 1.355707 -0.694010 -0.004964 -0.011946 -0.057824 0.059254 -0.006594 0.007724 0.009896 -0.003935 0.021923 -0.016766 0.002538 0.014228 1.835130 1.567321 -0.021161 0.003866 1.492438 0.134368 2.445631 -0.000110 62 H 12.776444 8.507233 9.676223 0.135532 1.057105 0.72239596E+01 0.70339589E+02 1.820541 1.649861 -1.334423 2.262046 0.994475 3.712144 10.951489 0.445175 1.413027 -0.679720 0.017939 -0.009157 0.048971 0.052951 -0.005812 0.001797 0.007721 -0.001402 0.020647 -0.011736 0.000452 0.011284 1.917108 1.638318 -0.170702 0.454353 1.488194 -0.243787 2.624812 0.000071 63 H 13.374973 6.045378 9.243660 0.161211 1.000349 0.69649895E+01 0.66773494E+02 1.733544 1.606100 -1.144786 2.379277 0.996953 3.338475 9.570938 0.460009 1.388852 -0.687038 -0.020287 -0.005465 0.037972 0.043397 -0.001586 -0.007687 -0.007242 -0.005440 0.003487 -0.011602 0.001163 0.010439 1.802367 1.767454 -0.111110 -0.489688 1.436550 0.038832 2.203098 -0.000070 64 H 14.986676 4.449607 8.823257 0.142429 1.075120 0.75331505E+01 0.72490957E+02 1.718854 1.595656 -0.837651 2.505643 0.999681 3.182287 8.678605 0.502187 1.267457 -0.714171 0.003223 -0.029029 0.030836 0.042473 -0.004182 -0.006630 -0.012057 -0.000137 0.016073 -0.015551 0.000922 0.014629 1.774772 1.487502 -0.288397 0.123704 1.990350 -0.466533 1.846463 -0.000410 65 H 16.192750 4.489415 6.901910 0.103776 1.231694 0.86335903E+01 0.87020887E+02 1.938386 1.742834 -1.382017 2.218327 0.993653 3.833720 11.137171 0.460598 1.319325 -0.698435 0.032126 -0.036408 -0.001062 0.048567 -0.007989 -0.000876 -0.002328 0.009365 -0.004774 -0.009252 -0.000818 0.010070 2.068023 2.063516 -0.772311 -0.202627 2.458258 0.186424 1.682295 -0.000533 66 H 14.321443 7.701241 5.739720 0.123230 1.080517 0.78964703E+01 0.78459985E+02 1.835700 1.715014 -1.368084 2.242277 0.993575 3.785472 11.207526 0.441324 1.396798 -0.683059 -0.007114 0.033137 -0.031226 0.046084 -0.003476 -0.001913 -0.004942 -0.004001 0.013431 -0.007785 0.000184 0.007600 1.883600 1.641401 -0.217510 -0.009245 2.095840 -0.552998 1.913558 -0.000445 67 H 13.484944 16.860122 3.194717 0.094982 1.173009 0.85515334E+01 0.84314666E+02 1.761978 1.654454 -0.830273 2.478307 0.999295 3.345237 9.013886 0.517547 1.200320 -0.729333 -0.031074 -0.039484 -0.004021 0.050406 0.012827 0.004920 0.002475 0.002451 -0.048171 -0.016980 -0.004682 0.021662 1.806868 1.695002 0.424312 0.006750 2.256007 -0.027496 1.469594 0.000497 68 H 12.295096 -0.146123 2.854225 0.127909 0.955724 0.63999261E+01 0.58342006E+02 1.496835 1.398303 -0.746449 2.533072 0.999836 3.001844 7.627840 0.586463 1.145668 -0.742285 -0.037142 -0.001170 -0.007377 0.037886 0.000682 0.007605 -0.001371 0.001399 -0.062418 -0.022595 0.009730 0.012865 1.540607 2.149891 0.051237 0.125991 1.233225 -0.003166 1.238704 0.000343 69 H 13.409226 1.919085 2.941086 0.142005 0.918052 0.63391822E+01 0.57460525E+02 1.443271 1.384083 -0.767568 2.536689 0.999826 2.883318 7.227446 0.596276 1.133241 -0.746775 -0.023567 0.031401 -0.008060 0.040080 -0.005693 0.003304 -0.003917 -0.003079 -0.032070 -0.011831 -0.000548 0.012379 1.447762 1.434639 -0.258452 0.089595 1.707418 -0.056421 1.201229 0.000015 70 H 16.775054 -0.107345 3.767994 0.123228 0.963305 0.71211793E+01 0.68837753E+02 1.695555 1.628217 -1.163826 2.349125 0.995579 3.576400 10.387550 0.453866 1.396060 -0.684283 0.047205 -0.000361 0.007461 0.047792 0.000047 0.002349 -0.000706 0.009628 -0.048234 -0.016293 0.003251 0.013042 1.711056 2.069117 0.049905 0.159026 1.553359 -0.033417 1.510691 0.000599 71 H 17.631384 2.035356 2.381706 0.131785 0.994405 0.67958893E+01 0.65370835E+02 1.761168 1.609385 -1.371483 2.236509 0.994190 3.801718 11.261074 0.445516 1.429238 -0.675688 0.028323 -0.030461 -0.026326 0.049225 0.002183 -0.003551 0.002784 0.003698 -0.005788 -0.006149 0.001349 0.004800 1.831717 1.793832 -0.319901 -0.455867 1.903404 0.481975 1.797914 -0.000148 72 H 14.779354 3.582539 4.581006 0.130815 1.171745 0.84591248E+01 0.83529255E+02 1.803673 1.682096 -0.891018 2.485777 0.999031 3.218166 8.798534 0.494522 1.254317 -0.718315 -0.045184 0.008319 0.036825 0.058880 -0.002218 -0.017648 0.004406 0.016841 -0.027473 -0.019426 -0.003946 0.023372 1.841394 2.141874 -0.120123 -0.489799 1.583969 0.198634 1.798339 0.000212 73 H 8.958113 4.207050 11.463806 0.412665 0.546902 0.35830841E+01 0.30336209E+02 1.339010 1.292422 -1.939751 2.092455 0.993232 3.006903 9.288421 0.413827 1.748167 -0.622032 -0.004760 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0.998930 28.075956 80.407707 0.629262 0.424890 -1.055893 0.005814 0.020455 -0.050658 0.054941 0.000328 0.028262 0.014723 0.078606 -0.037659 -0.043000 -0.014441 0.057442 9.679506 6.561304 0.731785 -4.065190 10.621805 -2.104452 11.855407 -0.000294 132 C 8.282063 5.241904 3.587325 0.141697 34.510791 0.37459752E+03 0.84418809E+04 9.314979 6.539945 0.166184 2.084889 0.999708 25.126264 69.556600 0.634771 0.428168 -1.062213 -0.027425 -0.055404 0.026580 0.067292 0.021895 -0.013690 -0.030290 -0.064559 0.033100 -0.044939 -0.012214 0.057152 11.656131 7.023068 1.862344 -4.088067 15.918385 -4.061128 12.026939 0.000246 133 C 7.890856 6.469892 4.082428 0.028767 29.149901 0.37188957E+03 0.84786507E+04 8.520178 6.652861 -0.173803 1.964768 0.997689 27.192621 79.106407 0.601948 0.446307 -1.037243 0.003698 0.055113 -0.031295 0.063486 0.021326 0.028665 -0.009141 0.105446 0.042169 -0.066693 0.002492 0.064201 9.733893 6.089489 0.850533 -2.238888 14.215913 -1.751365 8.896278 0.000105 134 C 7.856602 3.876723 5.677181 0.188102 26.599739 0.31783483E+03 0.69970417E+04 8.252697 6.297774 -0.328409 1.944896 0.996965 25.292370 73.316914 0.594551 0.467955 -1.020668 -0.020179 -0.011909 -0.030584 0.038528 -0.025022 -0.000246 -0.001816 0.102906 -0.063304 -0.046793 -0.020972 0.067765 9.564223 4.950068 1.885009 -0.185708 11.955151 -0.064248 11.787452 0.001225 135 C 7.651083 2.831548 3.778418 0.122511 24.017579 0.29298501E+03 0.62483107E+04 7.303037 5.754250 0.439192 2.179107 0.999815 24.670068 67.810367 0.677681 0.423802 -1.058282 -0.022388 0.029452 0.021235 0.042656 -0.016015 0.010641 0.009912 0.053226 -0.009691 -0.034499 0.000180 0.034320 8.208608 4.514437 1.823757 -0.243559 10.469594 -0.432834 9.641794 -0.000414 136 C 11.592004 13.176980 6.387697 0.183851 22.796231 0.28980708E+03 0.62120873E+04 7.294792 5.905696 0.086686 2.085407 0.998441 24.426857 69.054201 0.633159 0.451299 -1.033667 0.008444 -0.007522 0.029318 0.031424 -0.043106 0.003596 0.013928 0.018259 -0.029379 -0.044199 -0.005382 0.049581 8.031350 7.021827 2.922396 0.459588 7.784364 -0.277159 9.287860 -0.001201 137 C 12.159886 13.290405 8.449758 0.145620 23.702848 0.30153949E+03 0.65227041E+04 7.433132 5.966070 0.158384 2.091001 0.999022 25.164600 71.274480 0.639674 0.442653 -1.039525 -0.030563 0.017094 -0.026705 0.044039 -0.042278 -0.011568 0.011504 0.025558 -0.009260 -0.042773 -0.007801 0.050574 8.286671 6.429486 2.989532 0.141755 8.167132 -0.599513 10.263396 0.000368 138 C 13.301058 14.907679 6.983558 0.157869 34.029398 0.36116466E+03 0.80658431E+04 9.211072 6.417078 0.190888 2.095653 0.999618 24.801911 68.366814 0.641447 0.427563 -1.062502 -0.055520 -0.033643 0.013762 0.066360 0.043183 -0.010547 -0.003995 0.000100 -0.064168 -0.034314 -0.020948 0.055262 11.451762 12.172625 5.901973 -4.441387 12.464910 -0.301138 9.717750 0.002319 139 C 13.416438 15.953222 7.871269 -0.115163 32.067253 0.41264181E+03 0.95846184E+04 8.847392 6.831825 0.074903 2.017850 0.998918 28.386943 81.370654 0.621689 0.424162 -1.058296 -0.008691 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0.87996673E+04 8.917770 6.643089 -0.011693 1.995359 0.998952 27.971678 80.814467 0.620196 0.430964 -1.049384 0.042795 0.046494 -0.017340 0.065527 -0.022011 0.065895 -0.007672 -0.013045 -0.088820 -0.079746 0.011309 0.068437 10.499227 10.791345 3.833319 -4.725075 10.559594 0.037060 10.146741 0.000261 143 C 2.871860 7.205550 1.949142 0.182261 24.127279 0.31077205E+03 0.67979452E+04 7.678774 6.180334 -0.194370 1.988918 0.997009 25.168193 72.539741 0.607515 0.460907 -1.025344 0.002473 -0.005282 -0.025353 0.026015 -0.038471 0.002214 -0.015692 0.005751 -0.031897 -0.037292 -0.009305 0.046596 8.616242 8.062650 3.190273 -0.740957 7.522212 0.055467 10.263864 -0.001949 144 C 3.369433 0.777823 17.207001 0.182474 25.489843 0.31050345E+03 0.67936499E+04 7.994260 6.186698 -0.203378 1.985589 0.997333 25.183440 72.698624 0.605601 0.462256 -1.024136 -0.026084 0.029408 0.030769 0.049919 -0.046350 0.019327 -0.010202 0.016353 -0.053440 -0.039421 -0.022305 0.061726 9.190352 7.742444 3.371646 -0.992992 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13.167651 2.904272 17.146199 -0.051615 30.238515 0.37796087E+03 0.86156648E+04 8.646201 6.632162 -0.111989 1.984898 0.997466 27.189117 78.009216 0.615700 0.436410 -1.047477 -0.020169 -0.023155 0.020043 0.036670 -0.044128 -0.027579 0.017900 0.002154 -0.060601 -0.039272 -0.027042 0.066313 9.942222 10.050348 4.596592 2.278897 10.164285 -0.894206 9.612034 0.001740 203 C 12.212167 1.966366 16.889092 -0.068413 29.136350 0.35674253E+03 0.79739189E+04 8.235113 6.287782 0.272529 2.099495 0.999689 26.759709 74.750391 0.659353 0.415596 -1.065865 0.018836 0.015442 0.010009 0.026333 -0.015091 0.002767 0.007211 0.011399 0.005617 -0.019691 0.004216 0.015475 9.452820 9.354149 4.180842 2.593731 9.522240 -0.578657 9.482070 -0.003290 204 C 11.480230 1.998956 15.737327 0.079639 26.949562 0.33044695E+03 0.72907741E+04 7.971347 6.160718 0.026723 2.029297 0.999286 26.088968 73.872402 0.644528 0.430717 -1.049914 0.019716 0.035147 -0.013069 0.042366 -0.011425 -0.045355 0.014232 0.000652 -0.091659 -0.058899 0.007346 0.051553 9.066528 7.931084 3.257999 2.600407 9.715131 -0.896227 9.553367 -0.000739 205 C 12.583544 3.873942 15.056343 -0.021127 31.299470 0.37612079E+03 0.85708600E+04 8.765322 6.557923 0.026072 2.010377 0.999097 27.703923 79.703456 0.626863 0.428782 -1.051172 -0.048427 -0.045015 -0.013578 0.067498 -0.026507 -0.065972 0.004495 -0.041398 -0.083291 -0.085724 0.018981 0.066743 10.443536 11.642202 4.539101 4.145386 9.971999 -0.173955 9.716406 -0.000649 206 C 13.111764 14.517935 11.934588 0.060424 24.121793 0.33047285E+03 0.72795204E+04 7.303746 6.136088 0.277464 2.103235 0.999791 26.188557 73.697718 0.650819 0.427247 -1.053769 -0.040160 0.021260 0.015406 0.047981 -0.047267 0.014514 0.016265 0.018189 0.091647 -0.068214 0.032618 0.035596 7.722960 8.810111 -0.026679 -0.985388 9.631832 -0.633305 4.726938 -0.000088 207 C 13.836490 -3.260454 11.719175 -0.098174 27.804112 0.37980159E+03 0.85771954E+04 7.821087 6.423736 0.459114 2.139460 0.999733 27.285008 75.280893 0.665683 0.407427 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2.459006 11.100840 2.147696 6.569410 0.001322 213 C 0.189294 4.352319 10.954805 0.078479 24.461566 0.31758824E+03 0.68945345E+04 7.307387 5.938812 0.476801 2.179530 0.999858 25.243254 69.464603 0.677485 0.416453 -1.065448 0.009070 -0.012030 0.041381 0.044038 -0.028278 -0.025881 -0.022026 0.062894 0.043287 -0.061642 0.015015 0.046627 7.951815 5.558595 0.363246 2.573606 9.669758 0.179434 8.627091 -0.000412 214 C 17.849523 3.146433 10.393689 -0.041886 29.800013 0.37623445E+03 0.85487099E+04 8.515322 6.590882 -0.049781 1.999567 0.999177 27.003183 76.827482 0.622593 0.432972 -1.051734 0.015397 -0.029854 0.007163 0.034346 -0.001643 -0.027903 -0.000300 0.018053 -0.057469 -0.033997 0.000530 0.033467 9.660554 6.288757 0.043812 3.690416 11.164977 -0.316190 11.527928 -0.003988 215 C 0.068506 2.002546 11.072935 -0.100352 30.213084 0.38729913E+03 0.88706972E+04 8.510072 6.624253 0.050990 2.015788 0.998929 28.063332 80.357796 0.629414 0.424872 -1.055927 -0.005883 0.020436 -0.050627 0.054912 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0.998188 22.829578 58.494233 0.754817 0.377315 -1.114589 -0.004201 0.016772 -0.011811 0.020939 0.014216 -0.036866 0.027630 -0.015467 -0.125436 -0.070087 0.031656 0.038432 11.316202 10.188606 6.082787 -1.069664 17.725771 1.831062 6.034227 0.000275 303 N 0.585910 8.737709 14.232908 -0.156972 39.095879 0.48708650E+03 0.11582010E+05 9.727405 7.154003 0.099323 2.057238 0.999503 27.291180 74.623697 0.653740 0.394025 -1.097592 0.123679 0.022977 -0.093780 0.156905 -0.047924 0.003956 0.041716 -0.054417 -0.024370 -0.063900 -0.010240 0.074140 12.055964 13.082478 4.265717 -3.934724 15.166632 0.767055 7.918783 0.033956 304 N 1.602689 8.194236 13.473750 -0.149020 37.031124 0.46676386E+03 0.10970441E+05 9.339443 6.977148 -0.001352 2.022920 0.999415 27.106198 73.453626 0.666330 0.391102 -1.100711 -0.072528 0.120183 0.058441 0.152051 0.016628 -0.026506 -0.021004 0.113151 0.052490 -0.071259 0.003346 0.067913 11.426661 9.655479 2.229031 -2.598877 16.718286 2.953164 7.906217 -0.030618 305 O 8.907635 9.256223 5.574686 -0.761242 49.582837 0.82492223E+03 0.22211204E+05 10.941528 8.954234 -0.233456 1.911786 0.997118 32.556732 92.462628 0.624125 0.364481 -1.127518 0.005666 0.018288 -0.011428 0.022297 0.028947 0.081468 -0.011841 -0.061386 -0.049908 -0.106842 0.039158 0.067684 12.734184 11.878001 1.374980 5.617797 14.280360 0.508138 12.044190 0.002502 306 O 7.831363 0.086574 6.509302 -0.825680 48.887557 0.86809732E+03 0.23686017E+05 10.740539 9.124543 -0.276773 1.882275 0.997593 33.691444 96.486039 0.624162 0.359654 -1.130695 -0.003151 0.017317 -0.004716 0.018222 -0.057927 0.033149 0.044395 -0.067190 0.111649 -0.104286 0.031263 0.073024 12.047076 7.723861 -2.192148 1.407316 13.510731 0.141175 14.906635 -0.000949 307 O 8.931071 -0.704729 3.813162 -0.872446 26.001813 0.45716744E+03 0.10578635E+05 6.818747 6.499202 0.272097 2.146161 0.994882 28.178583 73.235706 0.763969 0.346478 -1.146420 -0.086885 0.016693 0.036190 0.095589 0.033520 -0.051009 -0.010570 -0.063573 -0.137869 -0.082546 0.004925 0.077621 6.909551 7.499287 0.157561 -1.028975 7.857310 0.387182 5.372055 -0.000766 308 O 17.921635 6.510616 3.111331 -0.781458 50.395356 0.84200326E+03 0.22786947E+05 11.058149 9.046762 -0.235065 1.907454 0.997159 32.862288 93.560163 0.620912 0.364505 -1.127531 0.005364 -0.022216 0.013724 0.026658 -0.025769 -0.076800 -0.014541 -0.064526 -0.056607 -0.103330 0.043069 0.060261 12.875317 12.016526 -1.394936 -5.692159 14.430635 0.525267 12.178790 0.003683 309 O 16.845363 15.680265 2.176716 -0.825849 48.890789 0.86816681E+03 0.23688255E+05 10.740664 9.124646 -0.276318 1.882366 0.997597 33.693839 96.491834 0.624189 0.359633 -1.130718 -0.003133 -0.017436 0.004703 0.018329 0.057958 -0.033186 0.044298 -0.067019 0.111525 -0.104253 0.031376 0.072877 12.047090 7.724194 2.192107 -1.407523 13.509836 0.141417 14.907241 -0.000614 310 O 17.945071 16.471569 4.872856 -0.872452 26.002309 0.45717489E+03 0.10578859E+05 6.818864 6.499255 0.272027 2.146142 0.994880 28.178692 73.236343 0.763965 0.346478 -1.146419 -0.086951 -0.016753 -0.035995 0.095586 -0.033521 0.051018 -0.010514 -0.063632 -0.137732 -0.082551 0.004956 0.077595 6.909736 7.499792 -0.157447 1.028802 7.857358 0.387319 5.372056 -0.000716 311 O 9.120365 3.353456 11.797349 -0.781403 50.391412 0.84192985E+03 0.22784455E+05 11.057585 9.046383 -0.235043 1.907480 0.997159 32.860949 93.555184 0.620923 0.364507 -1.127530 -0.005282 -0.022204 0.013714 0.026627 0.025796 0.076783 -0.014524 -0.064558 -0.056490 -0.103317 0.043046 0.060271 12.874477 12.014625 1.394802 5.691050 14.430909 0.525004 12.177897 0.003586 312 O 10.196637 12.523105 10.862733 -0.825358 48.876641 0.86779379E+03 0.23675861E+05 10.738623 9.122578 -0.276142 1.882483 0.997596 33.688990 96.477804 0.624262 0.359625 -1.130709 0.003132 -0.017487 0.004133 0.018240 -0.057761 0.033546 0.044254 -0.067102 0.113059 -0.104454 0.031540 0.072914 12.045164 7.722664 -2.191927 1.407194 13.507578 0.142419 14.905250 0.005436 313 O 9.096929 13.314408 13.558873 -0.872437 26.010990 0.45738794E+03 0.10585204E+05 6.820873 6.501201 0.271069 2.145739 0.994882 28.183470 73.257795 0.763762 0.346524 -1.146361 0.086959 -0.016783 -0.036248 0.095694 0.033558 -0.050972 -0.010557 -0.063761 -0.138054 -0.082578 0.004874 0.077704 6.911734 7.501676 0.157301 -1.029464 7.859618 0.387691 5.373908 -0.000624 314 O 0.106365 6.099063 14.260704 -0.781442 50.390048 0.84190859E+03 0.22783675E+05 11.057233 9.046155 -0.234868 1.907530 0.997159 32.860983 93.554052 0.620945 0.364497 -1.127540 -0.005268 0.022224 -0.013683 0.026625 -0.025802 -0.076766 -0.014544 -0.064534 -0.056557 -0.103306 0.043052 0.060254 12.873975 12.014681 -1.395011 -5.690923 14.429789 0.525131 12.177456 0.003588 315 O 1.182637 -3.070586 15.195319 -0.825906 48.894399 0.86823704E+03 0.23690717E+05 10.741209 9.125005 -0.276393 1.882330 0.997596 33.695268 96.497928 0.624176 0.359633 -1.130715 0.003164 0.017410 -0.004708 0.018311 0.057964 -0.033172 0.044298 -0.067104 0.111503 -0.104263 0.031366 0.072898 12.047855 7.724519 2.192380 -1.407394 13.510879 0.141741 14.908167 -0.000626 316 O 0.082929 -3.861890 12.499179 -0.872442 26.000262 0.45712820E+03 0.10577472E+05 6.818379 6.498827 0.272291 2.146238 0.994881 28.177780 73.232095 0.764010 0.346468 -1.146432 0.086900 0.016729 0.036053 0.095558 -0.033490 0.051052 -0.010515 -0.063592 -0.137714 -0.082571 0.005003 0.077568 6.909194 7.499052 -0.157424 1.028949 7.856761 0.387267 5.371768 -0.000735 317 Si 10.000132 -1.910122 15.766859 1.847384 42.740122 0.71671022E+03 0.19267172E+05 11.412989 9.730674 -0.081860 1.867127 0.999317 34.955395 110.695770 0.459894 0.495420 -1.009756 -0.002832 -0.005751 0.003712 0.007408 -0.007395 0.009620 0.004066 0.018658 -0.030942 -0.016908 -0.002323 0.019232 12.255181 11.073991 -0.764043 -0.757574 12.944747 0.785232 12.746804 -0.001044 318 Si 13.079675 10.587070 3.708408 1.821644 43.844022 0.74305759E+03 0.20184974E+05 12.023361 10.269715 -0.174855 1.825200 0.999228 36.294434 116.070113 0.423618 0.532262 -0.990414 -0.004842 0.002581 0.003698 0.006617 -0.003942 -0.006753 0.002717 0.013740 -0.020409 -0.009472 -0.004382 0.013854 13.028906 13.584497 0.368586 -1.834538 11.008861 -0.643078 14.493360 0.000005 319 Si 0.986132 11.362641 10.291194 1.847346 42.744590 0.71684970E+03 0.19271728E+05 11.413443 9.731392 -0.081885 1.867106 0.999317 34.956070 110.697769 0.459897 0.495397 -1.009775 -0.002830 0.005760 -0.003696 0.007406 0.007354 -0.009669 0.004030 0.018779 -0.031126 -0.016931 -0.002383 0.019315 12.255305 11.074697 0.764022 0.757162 12.944841 0.784625 12.746376 -0.001053 320 Si 4.065675 5.179769 4.977609 1.822013 43.829003 0.74268006E+03 0.20172649E+05 12.022162 10.268243 -0.175074 1.825222 0.999226 36.288376 116.054045 0.423568 0.532380 -0.990335 -0.005085 -0.002645 -0.003815 0.006885 0.004129 0.006926 0.002693 0.013923 -0.021068 -0.009701 -0.004484 0.014185 13.028009 13.583177 -0.367546 1.833250 11.008312 -0.643459 14.492538 0.000020 321 Si 8.027868 14.519801 1.605176 1.847189 42.747335 0.71691656E+03 0.19273773E+05 11.413453 9.731479 -0.081308 1.867281 0.999317 34.956367 110.695625 0.459926 0.495359 -1.009804 0.002831 0.005785 -0.003696 0.007426 -0.007258 0.009582 0.004029 0.018694 -0.030886 -0.016806 -0.002357 0.019163 12.255408 11.074316 -0.763780 -0.757666 12.945125 0.784774 12.746783 -0.001051 322 Si 4.948325 2.022609 13.663627 1.822031 43.830164 0.74267701E+03 0.20172630E+05 12.022291 10.268100 -0.175274 1.825163 0.999225 36.288835 116.057287 0.423577 0.532367 -0.990337 0.005080 -0.002634 -0.003845 0.006894 -0.004013 -0.006914 0.002804 0.014010 -0.020596 -0.009632 -0.004491 0.014123 13.028488 13.583356 0.368002 -1.833667 11.008024 -0.642931 14.494084 0.000008 323 Si 17.041868 1.247038 7.080841 1.847435 42.738395 0.71665630E+03 0.19265467E+05 11.412993 9.730553 -0.081987 1.867087 0.999317 34.955363 110.696936 0.459877 0.495445 -1.009738 0.002843 -0.005757 0.003713 0.007417 0.007364 -0.009636 0.004056 0.018683 -0.031184 -0.016940 -0.002329 0.019268 12.255272 11.074805 0.764199 0.757539 12.945076 0.784573 12.745936 0.001052 324 Si 13.962325 7.429910 12.394426 1.822044 43.829352 0.74265841E+03 0.20172020E+05 12.022177 10.267992 -0.175263 1.825171 0.999225 36.288590 116.056611 0.423577 0.532370 -0.990335 0.005095 0.002635 0.003842 0.006903 0.003981 0.006931 0.002677 0.014011 -0.020750 -0.009629 -0.004485 0.014114 13.028349 13.583634 -0.368356 1.834316 11.008128 -0.643509 14.493283 0.000004 325 Si 9.014000 -3.157160 8.686018 1.825984 38.287409 0.65210182E+03 0.17158259E+05 11.501280 10.027729 -0.033939 1.871070 0.999759 35.519245 112.071262 0.402557 0.578257 -0.969369 0.000000 0.000046 0.000016 0.000049 -0.000041 -0.002111 0.003408 0.004174 -0.015206 -0.007004 0.001798 0.005206 12.327065 12.898813 -2.265521 1.046547 12.417923 0.994737 11.664460 0.000002 326 Si 0.000000 0.000000 0.000000 1.825976 38.288606 0.65213496E+03 0.17159135E+05 11.501098 10.027677 -0.033614 1.871168 0.999760 35.517661 112.061713 0.402581 0.578222 -0.969396 0.000001 0.000002 -0.000001 0.000002 -0.000075 0.002158 0.003297 0.004211 -0.015014 -0.006910 0.001739 0.005171 12.326780 12.899580 2.265255 -1.047083 12.416522 0.994166 11.664237 0.000006 327 Si 0.000000 9.462000 0.000000 1.821092 46.085545 0.77448262E+03 0.21207366E+05 12.137008 10.233857 -0.083441 1.853686 0.999459 36.102438 115.025388 0.441096 0.507105 -1.004851 -0.000019 0.000006 0.000010 0.000022 0.003933 -0.005819 -0.008911 -0.018135 0.026614 -0.015106 -0.002389 0.017495 13.386552 14.224391 -3.295339 -0.758934 12.928816 -0.330628 13.006450 0.000053 328 Si 9.014000 6.304839 8.686018 1.821147 46.088429 0.77451798E+03 0.21209060E+05 12.138052 10.234447 -0.084165 1.853472 0.999456 36.105626 115.046081 0.441050 0.507141 -1.004810 0.000001 -0.000058 -0.000075 0.000094 -0.003879 0.005859 -0.008886 -0.018001 0.026759 -0.015070 -0.002398 0.017469 13.387756 14.223207 3.295514 0.758777 12.930739 -0.331743 13.009321 0.000035 329 F 9.423236 -0.669669 14.941687 -0.559124 22.289928 0.36961283E+03 0.79754741E+04 6.062662 5.798523 0.814278 2.396062 0.998795 23.113413 54.925188 0.832104 0.341129 -1.170296 -0.066598 0.062954 -0.012742 0.092525 0.001469 -0.002537 -0.002729 0.002442 -0.024567 -0.009149 0.002325 0.006824 6.193511 4.957374 -0.711057 0.408854 7.183645 -1.680473 6.439513 0.005504 330 F 11.424344 -2.034126 15.040708 -0.588001 21.685876 0.36709512E+03 0.79271705E+04 5.956221 5.782361 0.782879 2.368102 0.999191 23.687976 56.767907 0.830431 0.341557 -1.167045 0.066899 -0.004160 0.026648 0.072131 -0.001593 0.010934 -0.004117 -0.019617 0.002440 -0.016972 0.004046 0.012925 6.038178 6.145614 -0.732015 -1.656094 5.517780 0.476426 6.451141 0.001675 331 F 9.307856 -3.056600 14.896520 -0.583311 23.293296 0.38006115E+03 0.82633119E+04 6.264575 5.874793 0.677638 2.338016 0.998496 23.537659 56.257530 0.827261 0.340536 -1.170093 -0.039086 -0.033901 0.013771 0.053541 -0.015646 -0.007077 0.002198 -0.006793 -0.014410 -0.015407 -0.004565 0.019972 6.455803 5.330524 0.447542 0.358933 7.417134 2.223557 6.619752 0.000704 332 F 10.445423 -3.068671 16.866509 -0.571359 22.635910 0.37005021E+03 0.80006399E+04 6.149693 5.800309 0.579274 2.293828 0.998822 23.738185 56.774645 0.830939 0.340936 -1.168506 0.011662 0.007654 0.014869 0.020388 -0.006415 -0.006816 0.030908 0.034959 -0.047931 -0.043820 0.011924 0.031897 6.310051 5.267176 -1.577302 0.036574 7.398916 -0.876595 6.264060 0.025942 333 F 8.561497 -1.857455 16.647621 -0.571539 22.696229 0.37244427E+03 0.80750153E+04 6.193216 5.839416 0.474604 2.254213 0.998433 23.988392 57.677776 0.822840 0.343328 -1.165076 -0.027981 0.002827 0.006052 0.028767 -0.019714 0.012549 -0.000604 -0.028551 0.056783 -0.035998 0.011139 0.024859 6.435607 7.369100 -0.437281 -2.214895 4.771967 0.626080 7.165754 0.028390 334 F 10.852856 -0.980709 16.828290 -0.559778 21.879308 0.34357253E+03 0.72793687E+04 6.009506 5.567210 0.717862 2.366080 0.997936 22.970350 54.088057 0.854561 0.338289 -1.172750 0.032881 -0.008153 0.032516 0.046956 -0.010749 -0.025313 0.002936 -0.029280 0.001095 -0.034646 0.008432 0.026214 6.298753 4.984667 0.915042 0.153902 7.079258 1.900781 6.832333 0.008581 335 F 13.804040 10.020929 5.090006 -0.587324 22.641116 0.39252842E+03 0.85919846E+04 6.099724 5.964259 0.795516 2.375817 0.999456 23.679688 56.539359 0.823399 0.339839 -1.172264 0.019202 -0.026525 0.032705 0.046281 -0.006690 -0.003362 -0.009577 -0.010043 -0.011278 -0.013470 -0.000159 0.013629 6.206302 5.862545 -0.597536 0.591716 5.587934 -1.772773 7.168426 -0.000056 336 F 14.481892 10.265864 2.849014 -0.568595 25.440279 0.42237911E+03 0.94022256E+04 6.698333 6.230949 0.751971 2.382219 0.996364 23.307932 55.847261 0.798253 0.344697 -1.169867 0.035856 -0.022969 -0.036228 0.055908 -0.005090 0.002312 -0.004323 0.007734 0.019321 -0.010139 0.000721 0.009418 7.086789 8.733309 -0.326529 -1.636298 4.904620 -0.152336 7.622437 -0.000110 337 F 12.524052 9.033709 3.406656 -0.598559 21.010959 0.35701217E+03 0.76391013E+04 5.751277 5.644488 0.901196 2.395264 0.999477 23.837490 56.457431 0.855361 0.334655 -1.175602 -0.023879 -0.029600 -0.018615 0.042343 0.000667 -0.006069 -0.002776 0.016556 0.057643 -0.018095 -0.002987 0.021082 5.744295 5.146476 1.076900 0.043658 6.482851 0.254197 5.603557 -0.000045 338 F 12.381630 11.086733 2.303532 -0.574315 22.060251 0.36375524E+03 0.78252705E+04 6.027799 5.741262 0.676310 2.336267 0.998718 23.499540 55.932342 0.837875 0.339810 -1.170311 -0.038712 0.011842 -0.040542 0.057293 0.001440 -0.015903 0.000451 0.010824 0.002888 -0.013305 -0.005693 0.018997 6.237247 5.544796 -0.231998 0.615764 4.532071 -0.764518 8.634875 0.000056 339 F 13.625562 12.124406 4.019889 -0.590694 23.670597 0.40919623E+03 0.90523217E+04 6.315643 6.109984 0.749292 2.362029 0.998751 23.821310 57.218997 0.809278 0.342121 -1.170059 0.014192 0.040306 -0.005268 0.043055 0.004901 -0.003433 0.006402 0.011600 -0.027651 -0.013967 0.001707 0.012260 6.368873 5.763980 1.264037 -0.258911 7.977596 1.085784 5.365044 0.000066 340 F 11.640680 10.874604 4.532364 -0.586236 28.296262 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5.876548 12.092674 -0.598835 21.014831 0.35709495E+03 0.76413122E+04 5.752027 5.645125 0.901357 2.395314 0.999478 23.839498 56.463731 0.855317 0.334653 -1.175605 0.023683 -0.029698 -0.018829 0.042395 -0.000548 0.006224 -0.002533 0.016326 0.057515 -0.017923 -0.003156 0.021079 5.745128 5.146953 -1.076980 -0.043726 6.484130 0.254477 5.604302 0.000030 374 F 14.660370 7.929573 10.989549 -0.574419 22.064616 0.36383669E+03 0.78274867E+04 6.028922 5.742122 0.675728 2.336143 0.998712 23.499495 55.934500 0.837762 0.339836 -1.170285 0.038380 0.011899 -0.040820 0.057279 -0.001459 0.016089 0.000370 0.010747 0.003733 -0.013398 -0.005812 0.019210 6.238653 5.545639 0.231987 -0.615592 4.532839 -0.764906 8.637481 -0.000034 375 F 13.416438 8.967245 12.705906 -0.590560 23.663804 0.40903805E+03 0.90479102E+04 6.314450 6.108798 0.749872 2.362370 0.998747 23.817082 57.205180 0.809361 0.342120 -1.170065 -0.014591 0.040391 -0.005690 0.043321 -0.005065 0.003526 0.006220 0.011741 -0.027989 -0.013961 0.001474 0.012487 6.367736 5.763220 -1.264189 0.258778 7.976008 1.085049 5.363980 0.000045 376 F 15.401320 7.717444 13.218381 -0.587576 28.368365 0.47431435E+03 0.10883867E+05 7.239942 6.634125 0.415083 2.242385 0.997279 24.221579 59.189902 0.767109 0.347962 -1.165507 0.041457 -0.001783 -0.008620 0.042381 -0.000124 0.000863 -0.003162 -0.016213 -0.007803 -0.006993 -0.003202 0.010195 7.720754 9.605552 0.687103 3.171858 5.548364 0.583898 8.008346 -0.000273 377 F 8.694904 14.155059 8.924014 -0.576664 21.415924 0.36816280E+03 0.79463367E+04 5.917767 5.801194 0.720342 2.358284 0.998212 23.456903 55.977709 0.827852 0.342788 -1.167413 -0.009507 -0.053522 0.004609 0.054555 -0.014176 0.004668 -0.006932 -0.005156 0.019944 -0.017766 0.000288 0.017478 5.975642 4.977305 -0.621748 0.380588 7.753515 -0.460619 5.196107 0.000848 378 F 10.483282 -3.305033 9.415643 -0.577582 26.420176 0.45843437E+03 0.10399487E+05 6.821631 6.477496 0.753726 2.381486 0.997274 23.503508 56.557402 0.786689 0.343217 -1.172980 0.041540 -0.003538 0.016712 0.044915 -0.002583 -0.008412 -0.005921 -0.009381 0.004024 -0.012893 0.003103 0.009790 7.076343 8.934305 -1.157875 1.655352 5.557328 0.147310 6.737397 0.000040 379 F 8.318119 -2.780480 10.164378 -0.584789 22.404076 0.38439349E+03 0.83670363E+04 6.079192 5.907436 0.777630 2.379654 0.998993 23.464990 55.806159 0.826527 0.340450 -1.172150 -0.018104 0.014079 0.035259 0.042061 0.002636 0.010939 0.014127 -0.009568 -0.019858 -0.019186 -0.000696 0.019882 6.204640 6.049675 -0.874991 -0.752115 5.538311 1.297250 7.025934 -0.000048 380 F 9.333096 -1.545380 8.448021 -0.577057 21.430027 0.36848312E+03 0.79549999E+04 5.920222 5.803569 0.720859 2.358138 0.998227 23.466184 56.006478 0.827713 0.342771 -1.167425 0.009853 0.053029 -0.004929 0.054161 -0.014022 0.004597 -0.007063 -0.004745 0.020182 -0.017635 0.000217 0.017418 5.978119 4.979367 -0.622026 0.380766 7.756899 -0.460846 5.198091 0.000864 381 F 7.544718 15.914712 7.956392 -0.577684 26.423726 0.45851045E+03 0.10401655E+05 6.822196 6.477982 0.754414 2.381638 0.997276 23.505741 56.564161 0.786668 0.343211 -1.172984 -0.041360 0.003016 -0.016986 0.044814 -0.002398 -0.008339 -0.005837 -0.009423 0.004178 -0.012722 0.002950 0.009772 7.076952 8.935059 -1.157767 1.655832 5.557642 0.147406 6.738154 0.000025 382 F 9.709881 15.390159 7.207657 -0.584550 22.396926 0.38423728E+03 0.83627859E+04 6.077992 5.906351 0.776208 2.379335 0.998990 23.460364 55.792315 0.826579 0.340463 -1.172139 0.018299 -0.014668 -0.035301 0.042381 0.002548 0.010944 0.014280 -0.009586 -0.020166 -0.019364 -0.000605 0.019969 6.203372 6.048485 -0.874724 -0.751878 5.537355 1.297045 7.024275 0.000007 383 F 17.708904 -4.702540 17.134038 -0.576875 21.420154 0.36825976E+03 0.79489304E+04 5.918306 5.801746 0.721220 2.358417 0.998223 23.460935 55.988580 0.827861 0.342763 -1.167438 -0.009812 0.053200 -0.004903 0.054320 0.014041 -0.004610 -0.007031 -0.004824 0.020160 -0.017653 0.000235 0.017417 5.976113 4.977979 0.621709 -0.380649 7.753772 -0.460700 5.196588 0.000876 384 F 1.469282 12.757552 16.642410 -0.577629 26.420963 0.45844604E+03 0.10399814E+05 6.821728 6.477523 0.753952 2.381523 0.997275 23.504447 56.559770 0.786698 0.343211 -1.172986 0.041477 0.003228 -0.016887 0.044899 0.002454 0.008378 -0.005936 -0.009367 0.004113 -0.012804 0.002961 0.009843 7.076504 8.934689 1.157669 -1.655662 5.557164 0.147226 6.737661 0.000029 385 F 17.332119 12.232999 15.893675 -0.584600 22.393989 0.38416775E+03 0.83608496E+04 6.077262 5.905628 0.777908 2.379899 0.998991 23.459953 55.788954 0.826673 0.340442 -1.172164 -0.018227 -0.014196 -0.035345 0.042226 -0.002637 -0.010909 0.014183 -0.009580 -0.019922 -0.019209 -0.000711 0.019920 6.202599 6.047895 0.874513 0.751703 5.536442 1.296578 7.023459 -0.000052 386 F 0.319096 17.312219 0.237997 -0.576868 21.418857 0.36823051E+03 0.79481292E+04 5.917999 5.801458 0.721302 2.358445 0.998223 23.460643 55.987016 0.827895 0.342757 -1.167446 0.009805 -0.053205 0.004918 0.054324 0.014039 -0.004604 -0.007040 -0.004837 0.020150 -0.017651 0.000231 0.017420 5.975788 4.977725 0.621593 -0.380606 7.753318 -0.460681 5.196321 0.000858 387 F 16.558718 -0.147873 0.729625 -0.577614 26.420917 0.45844365E+03 0.10399749E+05 6.821749 6.477527 0.753870 2.381508 0.997274 23.504194 56.559168 0.786693 0.343213 -1.172984 -0.041497 -0.003218 0.016886 0.044917 0.002452 0.008383 -0.005931 -0.009356 0.004100 -0.012802 0.002965 0.009838 7.076545 8.934763 1.157692 -1.655620 5.557165 0.147228 6.737706 0.000034 388 F 0.695881 0.376680 1.478360 -0.584608 22.394445 0.38417799E+03 0.83611314E+04 6.077357 5.905718 0.777869 2.379881 0.998991 23.460140 55.789668 0.826665 0.340443 -1.172162 0.018199 0.014201 0.035351 0.042220 -0.002637 -0.010918 0.014183 -0.009597 -0.019904 -0.019212 -0.000714 0.019926 6.202699 6.047976 0.874503 0.751679 5.536530 1.296573 7.023592 -0.000029 389 F 17.829692 3.565232 15.739064 -0.578339 24.205133 0.40356713E+03 0.88857337E+04 6.442177 6.065729 0.770197 2.379846 0.998419 23.506730 56.098988 0.813668 0.341886 -1.171735 0.006031 0.014418 -0.025813 0.030175 -0.002446 -0.009498 -0.009692 -0.021361 -0.020981 -0.018888 0.000883 0.018005 6.723246 5.159398 -0.973180 -0.099564 6.076457 -1.402496 8.933884 -0.000264 390 F 1.629731 3.118741 17.154885 -0.567427 24.537076 0.40402395E+03 0.89066813E+04 6.521767 6.086011 0.715037 2.362377 0.997866 23.369830 55.978106 0.808179 0.343787 -1.169012 0.059031 0.009421 -0.016635 0.062050 -0.004740 -0.003787 -0.002639 -0.005623 -0.011156 -0.008288 0.000898 0.007390 6.910744 10.208081 -1.542643 -0.301211 5.277397 -0.041337 5.246753 -0.000227 391 F 17.927043 1.517833 16.982901 -0.595840 23.802960 0.41311324E+03 0.92045252E+04 6.438016 6.214012 0.314440 2.210074 0.997211 24.409183 59.764034 0.784273 0.350515 -1.157462 -0.007689 -0.043487 -0.002349 0.044224 -0.012083 -0.011663 -0.000206 0.023414 0.042795 -0.024588 0.001418 0.023170 6.585497 5.491255 -1.261971 -0.411382 8.351014 0.872910 5.914224 -0.000661 392 F 0.198308 9.044447 1.632971 -0.578230 24.196627 0.40338820E+03 0.88807649E+04 6.440535 6.064284 0.770767 2.380141 0.998417 23.503139 56.086248 0.813789 0.341875 -1.171750 -0.005879 -0.014403 0.025868 0.030185 -0.002438 -0.009419 -0.009674 -0.021294 -0.021031 -0.018799 0.000832 0.017967 6.721456 5.158290 -0.972809 -0.099557 6.074823 -1.401908 8.931253 -0.000263 393 F 16.398269 9.490938 0.217150 -0.567584 24.545354 0.40420235E+03 0.89116560E+04 6.523321 6.087437 0.714853 2.362190 0.997870 23.374093 55.992792 0.808063 0.343796 -1.168996 -0.058839 -0.009404 0.016783 0.061904 -0.004751 -0.003857 -0.002660 -0.005695 -0.011085 -0.008366 0.000961 0.007405 6.912342 10.210269 -1.543413 -0.301757 5.278781 -0.041302 5.247977 -0.000234 394 F 0.100957 11.091846 0.389134 -0.595770 23.794466 0.41292447E+03 0.91991967E+04 6.436209 6.212370 0.315286 2.210412 0.997213 24.406014 59.751116 0.784425 0.350490 -1.157492 0.007852 0.043480 0.002448 0.044251 -0.012011 -0.011615 -0.000177 0.023496 0.042800 -0.024548 0.001415 0.023133 6.583559 5.489770 -1.261344 -0.411209 8.348266 0.872623 5.912640 -0.000683 395 F 8.815692 5.887287 10.318989 -0.578367 24.207374 0.40360656E+03 0.88868319E+04 6.442619 6.066038 0.770154 2.379810 0.998419 23.507532 56.101892 0.813643 0.341888 -1.171732 0.006051 -0.014313 0.025844 0.030156 0.002463 0.009500 -0.009648 -0.021335 -0.020923 -0.018869 0.000913 0.017957 6.723791 5.159526 0.973264 0.099506 6.076956 -1.402740 8.934892 -0.000293 396 F 10.643731 6.333777 8.903168 -0.567434 24.543906 0.40417561E+03 0.89109447E+04 6.523187 6.087371 0.714296 2.362061 0.997868 23.372376 55.988824 0.808038 0.343812 -1.168980 0.058862 -0.009182 0.016645 0.061856 0.004835 0.003823 -0.002607 -0.005688 -0.010878 -0.008329 0.000893 0.007437 6.912060 10.209495 1.543288 0.301827 5.278703 -0.041345 5.247982 -0.000299 397 F 8.913043 7.934685 9.075151 -0.595555 23.788946 0.41279449E+03 0.91955545E+04 6.435234 6.211401 0.314237 2.210163 0.997210 24.402344 59.739226 0.784487 0.350491 -1.157494 -0.007630 0.043832 0.002377 0.044555 0.012035 0.011745 -0.000139 0.023066 0.042208 -0.024345 0.001228 0.023116 6.582606 5.488424 1.261069 0.411081 8.347667 0.872366 5.911726 -0.000555 398 F 9.212308 6.722392 7.053046 -0.579010 24.233151 0.40412467E+03 0.89011798E+04 6.447274 6.069921 0.768278 2.378780 0.998431 23.520488 56.143847 0.813377 0.341887 -1.171722 -0.005891 0.014181 -0.025739 0.029971 0.002452 0.009531 -0.009435 -0.020751 -0.021062 -0.018729 0.001154 0.017575 6.728957 5.162990 0.974269 0.099847 6.081881 -1.404610 8.942001 -0.000008 399 F 7.384269 6.275902 8.468867 -0.567511 24.536232 0.40402070E+03 0.89065979E+04 6.521343 6.085793 0.715249 2.362344 0.997871 23.372096 55.983625 0.808232 0.343765 -1.169029 -0.058769 0.009512 -0.016819 0.061864 0.004686 0.003820 -0.002683 -0.005745 -0.010996 -0.008315 0.000962 0.007354 6.909986 10.206155 1.542715 0.301250 5.277305 -0.041447 5.246497 -0.000226 400 F 9.114957 4.674994 8.296884 -0.595923 23.805286 0.41316016E+03 0.92058270E+04 6.438392 6.214312 0.314807 2.210160 0.997214 24.410353 59.767628 0.784265 0.350509 -1.157467 0.007800 -0.043367 -0.002479 0.044133 0.012039 0.011640 -0.000191 0.023474 0.042841 -0.024574 0.001414 0.023161 6.585951 5.491286 1.262170 0.411374 8.352084 0.872758 5.914484 -0.000579 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.398395 The total net atomic charge of the unit cell is 0.000006 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= 133120 The rms potential error without charges in kcal/mol is= 10.05315 The rms potential error with partial charges in kcal/mol is= 1.27858 The RRMSE value at monopole order= 0.12718 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.28706 The RRMSE value at monopole order with cloud penetration is= 0.12803 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.44607 The RRMSE value at dipole order= 0.04437 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.43099 The RRMSE value at dipole order with cloud penetration= 0.04287 ****************************************************** 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.