404 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.834600 0.000000 0.000000 }, { 0.000000 13.842700 0.000000 }, { 0.000000 -3.679344 27.745302 }] U 9.525455 6.247477 14.539926 2.550116 U 9.607148 6.228830 10.784876 2.518373 U 4.108155 8.997557 27.078027 2.550063 U 4.189848 12.695548 3.087775 2.518395 U 1.309145 3.915879 13.205376 2.550121 U 1.227452 3.934526 16.960426 2.518337 U 6.726445 1.165799 0.667275 2.550046 U 6.644752 -2.532192 24.657527 2.518453 H 7.744572 6.722389 12.554749 0.410588 H 9.303671 0.264838 21.854974 0.138945 H 8.744606 -0.688764 20.736839 0.119841 H 7.043573 1.220319 21.988152 0.099627 H 6.718535 0.437173 20.670250 0.093042 H 8.655762 2.496215 20.853369 0.103422 H 8.383813 1.690553 19.538242 0.087995 H 6.430335 3.348416 20.742388 0.095049 H 6.243980 2.612037 19.374544 0.097404 H 6.686032 4.817348 18.913972 0.094043 H 7.912508 3.979928 18.422881 0.097626 H 7.909258 5.411488 20.853369 0.096485 H 9.147653 4.637709 20.279041 0.107721 H 9.345926 6.953955 19.837891 0.141006 H 8.000269 6.918444 19.030503 0.115327 H 6.836633 8.850866 18.988885 0.071446 H 5.226611 7.411461 18.256409 0.075933 H 5.939528 6.248544 14.979689 0.119771 H 4.760723 6.064695 16.000716 0.120905 H 2.738987 7.627414 17.421275 0.111264 H 2.183172 9.079043 17.612718 0.113026 H 2.451870 6.764352 15.046277 0.080760 H 1.685864 7.592488 13.070812 0.085363 H 2.676146 7.896718 10.870609 0.106098 H 4.230911 8.006109 10.734657 0.115625 H 0.347791 10.674808 13.523060 0.120387 H 0.365126 9.447000 12.551975 0.108089 H 1.374911 9.922177 10.221369 0.082368 H 1.790959 11.924939 9.158724 0.073681 H 6.840966 -2.652547 19.751880 0.103669 H 5.547315 -1.830243 19.438359 0.122024 H 9.072894 9.657918 17.976181 0.097068 H 9.274418 9.370250 16.450190 0.125489 H 2.327272 12.201989 1.317902 0.410588 H 3.886371 1.137496 19.762979 0.138918 H 3.327306 2.091098 20.881114 0.119884 H 1.626273 0.182015 19.629801 0.099562 H 1.301235 0.965161 20.947703 0.093063 H 3.238462 -1.093881 20.764584 0.103390 H 2.966513 -0.288219 22.079711 0.088041 H 1.013035 -1.946082 20.875565 0.095008 H 0.826680 -1.209703 22.243409 0.097439 H 1.268732 10.427686 22.703981 0.094090 H 2.495208 -2.577594 23.195072 0.097681 H 2.491958 9.833546 20.764584 0.096438 H 3.730353 10.607325 21.338912 0.107698 H 3.928626 8.291079 21.780062 0.140989 H 2.582969 8.326590 22.587450 0.115353 H 1.419333 6.394168 22.629068 0.071375 H 10.643911 7.833573 23.361544 0.075875 H 0.522228 8.996490 26.638264 0.119765 H 10.178023 9.180339 25.617237 0.120878 H 8.156287 7.617620 24.196678 0.111223 H 7.600472 6.165991 24.005235 0.112981 H 7.869170 8.480682 26.571676 0.080738 H 7.103164 11.331890 0.801839 0.085349 H 8.093446 11.027660 3.002042 0.106075 H 9.648211 10.918269 3.137994 0.115596 H 5.765091 8.249570 0.349591 0.120389 H 5.782426 9.477378 1.320676 0.108076 H 6.792211 9.002201 3.651282 0.082335 H 7.208259 6.999439 4.713927 0.073621 H 1.423666 4.054881 21.866073 0.103607 H 0.130015 3.232577 22.179594 0.121969 H 3.655594 5.587116 23.641772 0.097021 H 3.857118 5.874784 25.167763 0.125491 H 3.090028 3.440967 15.190553 0.410587 H 1.530929 9.898518 5.890328 0.138932 H 2.089994 10.852120 7.008463 0.119825 H 3.791027 8.943037 5.757150 0.099621 H 4.116065 9.726183 7.075052 0.093035 H 2.178838 7.667141 6.891933 0.103419 H 2.450787 8.472803 8.207060 0.087989 H 4.404265 6.814940 7.002914 0.095055 H 4.590620 7.551319 8.370758 0.097403 H 4.148568 5.346008 8.831330 0.094046 H 2.922092 6.183428 9.322421 0.097626 H 2.925342 4.751868 6.891933 0.096494 H 1.686947 5.525647 7.466261 0.107727 H 1.488674 3.209401 7.907411 0.141020 H 2.834331 3.244912 8.714799 0.115335 H 3.997967 1.312490 8.756417 0.071449 H 5.607989 2.751895 9.488893 0.075938 H 4.895072 3.914812 12.765613 0.119771 H 6.073877 4.098661 11.744586 0.120907 H 8.095613 2.535942 10.324027 0.111268 H 8.651428 1.084313 10.132584 0.113037 H 8.382730 3.399004 12.699025 0.080760 H 9.148736 2.570868 14.674490 0.085364 H 8.158454 2.266638 16.874693 0.106098 H 6.603689 2.157247 17.010645 0.115624 H 10.486809 -0.511452 14.222242 0.120387 H 10.469474 0.716356 15.193327 0.108090 H 9.459689 0.241179 17.523933 0.082365 H 9.043641 -1.761583 18.586578 0.073671 H 3.993634 -1.026797 7.993422 0.103673 H 5.287285 11.993599 8.306943 0.122029 H 1.761706 0.505438 9.769121 0.097080 H 1.560182 0.793106 11.295112 0.125491 H 8.507328 -2.038633 26.427400 0.410592 H 6.948229 9.025860 7.982323 0.138923 H 7.507294 8.072258 6.864188 0.119891 H 9.208327 9.981341 8.115501 0.099562 H 9.533365 9.198195 6.797599 0.093065 H 7.596138 11.257237 6.980718 0.103389 H 7.868087 10.451575 5.665591 0.088041 H 9.821565 12.109438 6.869737 0.094994 H 10.007920 11.373059 5.501893 0.097433 H 9.565868 -0.264330 5.041321 0.094072 H 8.339392 12.740950 4.550230 0.097675 H 8.342642 0.329810 6.980718 0.096421 H 7.104247 -0.443969 6.406390 0.107689 H 6.905974 1.872277 5.965240 0.140964 H 8.251631 1.836766 5.157852 0.115338 H 9.415267 3.769188 5.116234 0.071380 H 0.190689 2.329783 4.383758 0.075874 H 10.312372 1.166866 1.107038 0.119762 H 0.656577 0.983017 2.128065 0.120883 H 2.678313 2.545736 3.548624 0.111225 H 3.234128 3.997365 3.740067 0.112979 H 2.965430 1.682674 1.173626 0.080745 H 3.731436 -1.168534 26.943463 0.085341 H 2.741154 -0.864304 24.743260 0.106066 H 1.186389 -0.754913 24.607308 0.115590 H 5.069509 1.913786 27.395711 0.120392 H 5.052174 0.685978 26.424626 0.108068 H 4.042389 1.161155 24.094020 0.082329 H 3.626341 3.163917 23.031375 0.073615 H 9.410934 6.108475 5.879229 0.103610 H 10.704585 6.930779 5.565708 0.121973 H 7.179006 4.576240 4.103530 0.097023 H 6.977482 4.288572 2.577539 0.125494 H 7.734821 9.078241 12.576945 0.309071 H 6.921142 9.343235 11.403319 0.295425 H 7.005652 10.947913 13.603522 0.151904 H 5.781343 10.058295 13.192891 0.143717 H 6.176805 11.299238 12.321689 0.149630 H 8.160621 11.177649 10.931649 0.160456 H 9.004636 9.857686 10.895580 0.145671 H 9.072894 10.796395 12.146893 0.156635 H 2.317521 9.846137 1.295706 0.309072 H 1.503842 9.581143 2.469332 0.295413 H 1.588352 7.976465 0.269129 0.151897 H 0.364043 8.866083 0.679760 0.143711 H 0.759505 7.625140 1.550962 0.149615 H 2.743321 7.746729 2.941002 0.160442 H 3.587336 9.066692 2.977071 0.145641 H 3.655594 8.127983 1.725758 0.156648 H 3.099779 1.085115 15.168357 0.309071 H 3.913458 0.820121 16.341983 0.295423 H 3.828948 -0.784557 14.141780 0.151903 H 5.053257 0.105061 14.552411 0.143714 H 4.657795 -1.135882 15.423613 0.149624 H 2.673979 -1.014293 16.813653 0.160449 H 1.829964 0.305670 16.849722 0.145666 H 1.761706 -0.633039 15.598409 0.156632 H 8.517079 0.317219 26.449596 0.309075 H 9.330758 0.582213 25.275970 0.295410 H 9.246248 2.186891 27.476173 0.151904 H 10.470557 1.297273 27.065542 0.143716 H 10.075095 2.538216 26.194340 0.149614 H 8.091279 2.416627 24.804300 0.160444 H 7.247264 1.096664 24.768231 0.145636 H 7.179006 2.035373 26.019544 0.156656 C 7.966681 -1.085622 22.570803 0.648854 C 8.506244 -0.179009 21.527580 -0.335392 C 7.428202 0.872050 21.169665 -0.151404 C 7.969932 2.040661 20.342855 -0.174616 C 6.892973 3.054327 19.943323 -0.183097 C 7.434703 4.278258 19.210847 -0.179275 C 8.359977 5.147660 20.034883 -0.151702 C 8.787944 6.402675 19.266338 -0.350154 C 9.518196 6.071310 18.059417 0.727719 C 7.045740 8.277705 16.056206 0.555734 C 6.447670 9.146178 18.139878 0.127922 C 5.345792 8.163130 17.640463 0.135836 C 4.419433 10.284923 18.028897 0.517341 C 5.242863 6.715348 15.468006 0.036535 C 2.859251 8.553838 17.157695 0.032149 C 4.657795 7.594487 13.212313 0.534421 C 2.915591 7.589637 14.793795 0.135923 C 2.390113 8.157713 13.453697 0.122073 C 1.917724 9.669341 15.165582 0.548575 C 3.456237 8.382917 11.181357 0.020760 C 0.922024 10.120952 12.970929 0.023064 C 4.292669 10.397926 10.057672 0.517125 C 2.037988 10.462066 10.701363 0.135130 C 2.390113 11.772907 9.918945 0.123681 C 1.758456 -1.552047 12.110824 0.539185 C 6.285151 -2.311220 19.036052 0.023240 C 8.679598 9.776954 17.099430 0.032940 C 2.549381 2.487956 19.047150 0.648859 C 3.088944 1.581343 20.090373 -0.335395 C 2.010902 0.530284 20.448288 -0.151405 C 2.552632 -0.638327 21.275098 -0.174615 C 1.475673 -1.651993 21.674630 -0.183098 C 2.017403 -2.875924 22.407106 -0.179259 C 2.942677 10.097374 21.583070 -0.151733 C 3.370644 8.842359 22.351615 -0.350163 C 4.100896 9.173724 23.558536 0.727715 C 1.628440 6.967329 25.561747 0.555726 C 1.030370 6.098856 23.478075 0.127912 C 10.763092 7.081904 23.977490 0.135824 C 9.836733 4.960111 23.589056 0.517342 C 10.660163 8.529686 26.149947 0.036537 C 8.276551 6.691196 24.460258 0.032148 C 10.075095 11.329891 0.660338 0.534440 C 8.332891 7.655397 26.824158 0.135934 C 7.807413 10.766665 0.418954 0.122084 C 7.335024 5.575693 26.452371 0.548601 C 8.873537 10.541461 2.691294 0.020767 C 6.339324 8.803426 0.901722 0.023078 C 9.709969 8.526452 3.814979 0.517119 C 7.455288 8.462312 3.171288 0.135126 C 7.807413 7.151471 3.953706 0.123672 C 7.175756 6.633725 1.761827 0.539197 C 0.867851 3.713554 22.581901 0.023232 C 3.262298 5.468080 24.518523 0.032936 C 2.867919 11.248978 5.174499 0.648842 C 2.328356 10.342365 6.217722 -0.335391 C 3.406398 9.291306 6.575637 -0.151405 C 2.864668 8.122695 7.402447 -0.174619 C 3.941627 7.109029 7.801979 -0.183101 C 3.399897 5.885098 8.534455 -0.179278 C 2.474623 5.015696 7.710419 -0.151699 C 2.046656 3.760681 8.478964 -0.350156 C 1.316404 4.092046 9.685885 0.727725 C 3.788860 1.885651 11.689096 0.555734 C 4.386930 1.017178 9.605424 0.127925 C 5.488808 2.000226 10.104839 0.135836 C 6.415167 -0.121567 9.716405 0.517345 C 5.591737 3.448008 12.277296 0.036534 C 7.975349 1.609518 10.587607 0.032147 C 6.176805 2.568869 14.532989 0.534421 C 7.919009 2.573719 12.951507 0.135923 C 8.444487 2.005643 14.291605 0.122074 C 8.916876 0.494015 12.579720 0.548578 C 7.378363 1.780439 16.563945 0.020760 C 9.912576 0.042404 14.774373 0.023064 C 6.541931 -0.234570 17.687630 0.517122 C 8.796612 -0.298710 17.043939 0.135130 C 8.444487 -1.609551 17.826357 0.123680 C 9.076144 11.715403 15.634478 0.539184 C 4.549449 12.474576 8.709250 0.023243 C 2.155002 0.386402 10.645872 0.032938 C 8.285219 7.675400 8.698152 0.648865 C 7.745656 8.582013 7.654929 -0.335399 C 8.823698 9.633072 7.297014 -0.151407 C 8.281968 10.801683 6.470204 -0.174615 C 9.358927 11.815349 6.070672 -0.183096 C 8.817197 13.039280 5.338196 -0.179253 C 7.891923 0.065982 6.162232 -0.151735 C 7.463956 1.320997 5.393687 -0.350161 C 6.733704 0.989632 4.186766 0.727696 C 9.206160 3.196027 2.183555 0.555724 C 9.804230 4.064500 4.267227 0.127911 C 0.071508 3.081452 3.767812 0.135830 C 0.997867 5.203245 4.156246 0.517338 C 0.174437 1.633670 1.595355 0.036541 C 2.558049 3.472160 3.285044 0.032154 C 0.759505 -1.166535 27.084964 0.534441 C 2.501709 2.507959 0.921144 0.135935 C 3.027187 -0.603309 27.326348 0.122083 C 3.499576 4.587663 1.292931 0.548604 C 1.961063 -0.378105 25.054008 0.020764 C 4.495276 1.359930 26.843580 0.023075 C 1.124631 1.636904 23.930323 0.517122 C 3.379312 1.701044 24.574014 0.135124 C 3.027187 3.011885 23.791596 0.123672 C 3.658844 3.529631 25.983475 0.539195 C 9.966749 6.449802 5.163401 0.023230 C 7.572302 4.695276 3.226779 0.032938 C 6.514845 10.583805 12.862722 -0.291057 C 8.502994 10.450582 11.456035 -0.299633 C 1.097545 8.340573 1.009929 -0.291045 C 3.085694 8.473796 2.416616 -0.299641 C 4.319755 -0.420449 14.882580 -0.291057 C 2.331606 -0.287226 16.289267 -0.299635 C 9.737055 1.822783 26.735373 -0.291040 C 7.748906 1.689560 25.328686 -0.299641 N 7.422784 9.103812 17.060586 -0.222356 N 5.852851 7.724772 16.353081 -0.217771 N 4.174571 9.000314 17.590521 -0.234628 N 5.749922 10.400942 18.281379 -0.223232 N 4.319755 7.360282 14.519117 -0.230220 N 3.597087 8.171282 12.610240 -0.225137 N 1.888471 9.467851 13.814386 -0.225985 N 2.659894 8.666085 15.737135 -0.231629 N 3.320805 9.793588 10.773501 -0.226614 N 3.762857 11.540169 9.502766 -0.233912 N 2.256847 -1.056529 10.931649 -0.246007 N 1.526595 10.954199 11.927705 -0.225462 N 2.005484 6.141222 24.557367 -0.222373 N 0.435551 7.520262 25.264872 -0.217780 N 9.591871 6.244720 24.027432 -0.234650 N 0.332622 4.844092 23.336574 -0.223242 N 9.737055 7.884752 27.098836 -0.230264 N 9.014387 10.753096 1.262411 -0.225180 N 7.305771 9.456527 0.058265 -0.226047 N 8.077194 6.578949 25.880818 -0.231684 N 8.738105 9.130790 3.099150 -0.226608 N 9.180157 7.384209 4.369885 -0.233941 N 7.674147 6.138207 2.941002 -0.246020 N 6.943895 7.970179 1.944946 -0.225474 N 3.411816 1.059544 10.684716 -0.222356 N 4.981749 2.438584 11.392221 -0.217771 N 6.660029 1.163042 10.154781 -0.234626 N 5.084678 -0.237586 9.463923 -0.223231 N 6.514845 2.803074 13.226185 -0.230219 N 7.237513 1.992074 15.135062 -0.225136 N 8.946129 0.695505 13.930916 -0.225989 N 8.174706 1.497271 12.008167 -0.231634 N 7.513795 0.369768 16.971801 -0.226612 N 7.071743 -1.376813 18.242536 -0.233916 N 8.577753 11.219885 16.813653 -0.246008 N 9.308005 -0.790843 15.817597 -0.225460 N 8.829116 4.022134 3.187935 -0.222372 N 10.399049 2.643094 2.480430 -0.217778 N 1.242729 3.918636 3.717870 -0.234653 N 10.501978 5.319264 4.408728 -0.223244 N 1.097545 2.278604 0.646466 -0.230260 N 1.820213 -0.589740 26.482891 -0.225185 N 3.528829 0.706829 27.687037 -0.226050 N 2.757406 3.584407 1.864484 -0.231686 N 2.096495 1.032566 24.646152 -0.226607 N 1.654443 2.779147 23.375417 -0.233941 N 3.160453 4.025149 24.804300 -0.246019 N 3.890705 2.193177 25.800356 -0.225475 N 7.404366 9.731575 12.055334 -0.122463 N 1.987066 9.192803 1.817317 -0.122468 N 3.430234 0.431781 15.689968 -0.122464 N 8.847534 0.970553 25.927985 -0.122469 O 8.262466 4.994408 14.582931 -0.729866 O 10.677498 7.601917 14.596803 -0.704414 O 8.338308 4.955528 10.690265 -0.770112 O -0.027086 7.542484 10.765177 -0.764116 O 10.523647 5.354836 12.585269 -1.150075 O 8.499744 7.153931 12.599142 -0.986326 O 8.300387 -0.954154 23.761077 -0.597818 O 7.150836 -2.031591 22.240634 -0.654689 O 9.186657 6.422147 16.927409 -0.651325 O 10.627659 5.381543 18.198144 -0.685830 O 7.753240 8.005500 15.071248 -0.594468 O 3.567834 11.146572 18.212016 -0.511676 O 5.719585 7.342403 12.660181 -0.527100 O 1.399830 10.595670 15.748233 -0.525159 O 5.447637 9.990143 9.896749 -0.519059 O 1.558015 -0.918441 13.126302 -0.495780 O 2.845166 -3.592074 27.035022 -0.729942 O 5.260198 7.643117 27.021150 -0.704477 O 2.921008 0.126150 3.182386 -0.770089 O 5.390213 11.381894 3.107474 -0.764121 O 5.106347 13.569542 1.287382 -1.150064 O 3.082444 11.770447 1.273509 -0.986321 O 2.883087 2.356488 17.856876 -0.597926 O 1.733536 3.433925 19.377319 -0.654597 O 3.769357 8.822887 24.690544 -0.651239 O 5.210359 9.863491 23.419809 -0.685888 O 2.335940 7.239534 26.546705 -0.594439 O 8.985134 4.098462 23.405937 -0.511754 O 0.302285 11.581975 1.212470 -0.527192 O 6.817130 4.649364 25.869720 -0.525315 O 0.030337 8.934235 3.975902 -0.519114 O 6.975315 6.000119 0.746349 -0.495771 O 2.572134 5.168948 13.162371 -0.729872 O 0.157102 2.561439 13.148499 -0.704421 O 2.496292 5.207828 17.055037 -0.770114 O 0.027087 2.620872 16.980125 -0.764122 O 0.310953 4.808520 15.160033 -1.150072 O 2.334856 3.009425 15.146160 -0.986325 O 2.534213 11.117510 3.984225 -0.597840 O 3.683764 12.194947 5.504668 -0.654706 O 1.647943 3.741209 10.817893 -0.651324 O 0.206941 4.781813 9.547158 -0.685831 O 3.081360 2.157856 12.674054 -0.594468 O 7.266766 -0.983216 9.533286 -0.511671 O 5.115015 2.820953 15.085121 -0.527099 O 9.434770 -0.432314 11.997069 -0.525163 O 5.386963 0.173213 17.848553 -0.519058 O 9.276585 11.081797 14.619000 -0.495779 O 7.989434 -0.087270 0.710280 -0.729989 O 5.574402 2.520239 0.724152 -0.704523 O 7.913592 10.037206 24.562916 -0.770008 O 5.444386 -1.218538 24.637828 -0.764031 O 5.728253 -3.406186 26.457920 -1.150060 O 7.752156 -1.607091 26.471793 -0.986315 O 7.951513 7.806868 9.888426 -0.597927 O 9.101064 6.729431 8.367983 -0.654591 O 7.065243 1.340469 3.054758 -0.651252 O 5.624241 0.299865 4.325493 -0.685888 O 8.498660 2.923822 1.198597 -0.594445 O 1.849466 6.064894 4.339365 -0.511752 O 10.532315 -1.418619 26.532832 -0.527212 O 4.017470 5.513992 1.875582 -0.525310 O -0.030337 1.229121 23.769400 -0.519125 O 3.859285 4.163237 26.998953 -0.495758 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 U 9.525455 6.247477 14.539926 2.550116 180.896070 0.44096814E+04 0.16384834E+06 21.115680 18.310585 2.991591 2.502860 0.999821 111.981974 272.156374 0.578153 0.285121 -1.321016 0.050369 -0.038745 -0.019519 0.066477 -0.080398 -0.009903 -0.027007 -0.030339 -0.031676 -0.084979 -0.004296 0.089275 23.282398 25.719071 1.400313 -0.651495 25.292050 0.329275 18.836073 -0.000183 2 U 9.607148 6.228830 10.784876 2.518373 185.727567 0.46665804E+04 0.17566665E+06 21.364826 18.690594 3.031686 2.509063 0.999914 113.003765 275.412502 0.579611 0.280723 -1.327663 0.046436 -0.033238 0.074574 0.093928 -0.003423 0.020603 0.024362 -0.022658 0.128692 -0.041432 -0.014649 0.056082 23.126085 23.168783 1.447742 1.554648 23.821674 -3.518844 22.387798 -0.000290 3 U 4.108155 8.997557 27.078027 2.550063 180.890033 0.44094904E+04 0.16383998E+06 21.115746 18.310664 2.991415 2.502818 0.999821 111.978293 272.149184 0.578127 0.285135 -1.320995 0.050379 0.038765 0.019563 0.066509 0.080477 0.009900 -0.027008 -0.030322 -0.031601 -0.085057 -0.004281 0.089338 23.282478 25.719233 -1.400601 0.651449 25.292182 0.329300 18.836020 0.000048 4 U 4.189848 12.695548 3.087775 2.518395 185.724682 0.46664442E+04 0.17566042E+06 21.364834 18.690505 3.031629 2.509057 0.999914 113.002324 275.409014 0.579604 0.280729 -1.327655 0.046445 0.033244 -0.074590 0.093947 0.003447 -0.020626 0.024353 -0.022677 0.128726 -0.041468 -0.014624 0.056091 23.126185 23.168924 -1.447913 -1.554507 23.821832 -3.518716 22.387798 -0.000362 5 U 1.309145 3.915879 13.205376 2.550121 180.895707 0.44096663E+04 0.16384765E+06 21.115666 18.310565 2.991587 2.502860 0.999821 111.981808 272.155928 0.578153 0.285121 -1.321016 -0.050368 0.038745 0.019520 0.066477 -0.080403 -0.009903 -0.027009 -0.030339 -0.031673 -0.084985 -0.004295 0.089280 23.282390 25.719073 1.400336 -0.651494 25.292050 0.329269 18.836046 -0.000192 6 U 1.227452 3.934526 16.960426 2.518337 185.727898 0.46665921E+04 0.17566731E+06 21.364942 18.690697 3.031674 2.509058 0.999914 113.003850 275.413382 0.579606 0.280726 -1.327659 -0.046436 0.033237 -0.074572 0.093926 -0.003425 0.020605 0.024363 -0.022661 0.128699 -0.041436 -0.014648 0.056085 23.126209 23.168891 1.447732 1.554659 23.821799 -3.518866 22.387936 -0.000284 7 U 6.726445 1.165799 0.667275 2.550046 180.884390 0.44093120E+04 0.16383206E+06 21.115736 18.310671 2.991305 2.502793 0.999820 111.975628 272.143617 0.578108 0.285147 -1.320978 -0.050379 -0.038770 -0.019530 0.066503 0.080502 0.009899 -0.027013 -0.030315 -0.031487 -0.085092 -0.004251 0.089344 23.282456 25.719199 -1.400587 0.651458 25.292141 0.329320 18.836029 0.000198 8 U 6.644752 -2.532192 24.657527 2.518453 185.732206 0.46667004E+04 0.17567181E+06 21.364685 18.690384 3.031773 2.509089 0.999914 113.006246 275.416492 0.579637 0.280710 -1.327682 -0.046447 -0.033246 0.074608 0.093963 0.003402 -0.020626 0.024356 -0.022692 0.128652 -0.041438 -0.014642 0.056080 23.126022 23.168794 -1.447844 -1.554502 23.821648 -3.518680 22.387622 -0.000489 9 H 7.744572 6.722389 12.554749 0.410588 0.486046 0.31881712E+01 0.26177319E+02 1.228870 1.211714 -1.806503 2.156126 0.995068 2.905488 8.795981 0.431949 1.726989 -0.624853 -0.022378 -0.003609 -0.003334 0.022911 0.008462 0.004099 0.000002 -0.007778 -0.013221 -0.009539 -0.002292 0.011831 1.242729 1.389255 0.036840 -0.025818 1.223613 -0.001369 1.115318 0.000002 10 H 9.303671 0.264838 21.854974 0.138945 0.925988 0.68078794E+01 0.65111108E+02 1.656437 1.589185 -1.079582 2.371374 0.996469 3.623302 10.487786 0.460357 1.391132 -0.684488 0.014070 0.016137 0.012924 0.025008 -0.000003 0.000617 -0.001384 -0.000803 -0.001177 -0.001560 -0.000085 0.001645 1.689774 2.003865 0.279906 0.308356 1.512386 0.123659 1.553072 0.000001 11 H 8.744606 -0.688764 20.736839 0.119841 1.028219 0.77551224E+01 0.75879674E+02 1.711833 1.645925 -0.892957 2.440970 0.997740 3.608766 10.232935 0.477866 1.309975 -0.701686 -0.001094 -0.007308 -0.014870 0.016605 -0.000920 -0.002164 0.002702 -0.009733 0.009377 -0.006908 0.000617 0.006291 1.752373 1.462276 -0.065570 -0.078232 1.586987 0.393575 2.207856 0.000003 12 H 7.043573 1.220319 21.988152 0.099627 0.975531 0.73904608E+01 0.70591122E+02 1.579222 1.551099 -0.582485 2.582711 0.999953 3.372981 9.085442 0.525277 1.220784 -0.722816 -0.002029 0.013576 0.025284 0.028770 -0.002650 -0.002350 0.003402 -0.007047 0.015181 -0.007067 -0.000742 0.007810 1.592112 1.388530 -0.074758 -0.196056 1.396849 0.163807 1.990956 0.000000 13 H 6.718535 0.437173 20.670250 0.093042 1.025858 0.79780584E+01 0.78693484E+02 1.709062 1.670144 -0.934695 2.417244 0.996141 3.747936 10.704906 0.473612 1.311118 -0.700843 -0.016871 -0.013791 -0.018241 0.028418 0.005201 0.007776 -0.000147 -0.002143 -0.013901 -0.010730 0.001071 0.009659 1.728436 1.783054 0.260783 0.353543 1.631639 0.221066 1.770616 0.000003 14 H 8.655762 2.496215 20.853369 0.103422 0.958393 0.72025191E+01 0.69127660E+02 1.625261 1.580676 -0.783802 2.488684 0.998464 3.572775 10.007857 0.490576 1.300865 -0.703467 0.012270 0.014717 0.019579 0.027395 0.001978 0.004699 -0.002347 -0.000078 -0.002201 -0.006330 0.001801 0.004528 1.645521 1.664256 0.271936 0.365572 1.641773 0.176892 1.630534 0.000002 15 H 8.383813 1.690553 19.538242 0.087995 0.993219 0.76449547E+01 0.74234395E+02 1.641914 1.611014 -0.735099 2.504833 0.998115 3.618407 10.087398 0.495474 1.273078 -0.709575 0.005700 -0.009196 -0.021113 0.023724 -0.004552 -0.003699 0.000464 -0.009236 0.014082 -0.009582 0.002893 0.006689 1.659918 1.380893 -0.097892 -0.184016 1.527548 0.257604 2.071314 0.000003 16 H 6.430335 3.348416 20.742388 0.095049 1.082125 0.84621459E+01 0.83172106E+02 1.659513 1.634088 -0.623014 2.554333 0.999894 3.425204 9.199591 0.526632 1.183319 -0.732311 -0.000680 0.008719 0.020233 0.022042 -0.004219 -0.000496 -0.000719 -0.007202 0.009967 -0.007261 0.003119 0.004142 1.659722 1.566181 -0.065299 -0.306164 1.487476 0.155450 1.925510 0.000004 17 H 6.243980 2.612037 19.374544 0.097404 0.999308 0.75959223E+01 0.73894274E+02 1.671236 1.623254 -0.853013 2.456511 0.997367 3.649789 10.299703 0.484008 1.300839 -0.703327 -0.015359 -0.013024 -0.020093 0.028448 -0.000357 0.008745 -0.001529 0.001639 -0.003846 -0.008864 -0.000251 0.009114 1.687087 1.730191 0.280445 0.304648 1.605458 0.244725 1.725611 0.000004 18 H 6.686032 4.817348 18.913972 0.094043 1.008153 0.76722491E+01 0.73365734E+02 1.562723 1.539036 -0.556041 2.584614 0.999988 3.313762 8.694320 0.553260 1.157726 -0.738511 -0.019946 0.011707 -0.001975 0.023212 0.000292 0.002760 -0.000116 0.004057 -0.015070 -0.005768 0.000476 0.005293 1.564985 1.656674 -0.296882 0.193389 1.675872 -0.188132 1.362408 0.000008 19 H 7.912508 3.979928 18.422881 0.097626 0.937302 0.72859615E+01 0.70311818E+02 1.614870 1.601624 -0.881439 2.447590 0.996849 3.651845 10.344377 0.480728 1.320278 -0.699056 0.018427 -0.010798 -0.017094 0.027356 0.000808 -0.004283 0.002735 0.001191 0.013865 -0.005543 -0.001680 0.007222 1.612998 1.416973 -0.031607 -0.251275 1.551816 0.210576 1.870204 0.000003 20 H 7.909258 5.411488 20.853369 0.096485 1.081261 0.83016732E+01 0.81230741E+02 1.660889 1.619692 -0.629390 2.555851 0.999795 3.411424 9.151491 0.528227 1.185033 -0.731817 -0.017503 0.004623 0.020599 0.027424 0.000925 -0.007168 0.004772 -0.003253 -0.001301 -0.009531 0.001658 0.007874 1.673274 1.450780 -0.057876 -0.242561 1.460367 0.180505 2.108674 0.000006 21 H 9.147653 4.637709 20.279041 0.107721 0.943063 0.72868339E+01 0.70336085E+02 1.625667 1.605189 -0.863601 2.458569 0.997387 3.606055 10.222344 0.478544 1.326003 -0.698164 0.025855 -0.018657 0.000020 0.031884 -0.003127 0.007199 -0.000866 0.004437 -0.030685 -0.012806 0.001634 0.011172 1.627027 1.755160 -0.245229 0.223971 1.607801 -0.163356 1.518120 0.000003 22 H 9.345926 6.953955 19.837891 0.141006 0.968582 0.71670973E+01 0.67241862E+02 1.519556 1.486209 -0.652731 2.567866 0.999979 3.082125 7.957109 0.564887 1.155707 -0.740331 0.015567 0.004086 0.018133 0.024246 0.004321 0.003899 0.002286 0.006846 0.006406 -0.006599 -0.001345 0.007944 1.521772 1.456780 0.202948 0.259124 1.512948 0.193713 1.595589 0.000009 23 H 8.000269 6.918444 19.030503 0.115327 1.030342 0.76678247E+01 0.74641878E+02 1.693099 1.617696 -1.008445 2.387959 0.996104 3.639828 10.217661 0.491635 1.279832 -0.707404 -0.020384 0.002564 -0.007392 0.021834 -0.004472 0.000288 -0.003656 0.008338 0.000025 -0.007547 0.000925 0.006622 1.733249 1.867861 -0.481150 0.212780 1.873240 -0.251975 1.458645 0.000004 24 H 6.836633 8.850866 18.988885 0.071446 1.165892 0.92317271E+01 0.92842970E+02 1.755383 1.715046 -0.703426 2.516571 0.999505 3.551814 9.687454 0.509730 1.194813 -0.729673 0.014278 -0.012771 0.046965 0.050721 -0.000634 -0.002239 -0.005565 0.001812 0.034688 -0.008660 -0.004682 0.013342 1.767946 1.589733 -0.196763 0.283757 1.668083 -0.237532 2.046022 0.000008 25 H 5.226611 7.411461 18.256409 0.075933 1.179461 0.93033077E+01 0.93505513E+02 1.757835 1.714755 -0.669987 2.540068 0.999769 3.463763 9.366246 0.514172 1.185217 -0.733007 -0.010144 -0.038565 0.032605 0.051509 0.000878 -0.001842 -0.005271 -0.004228 0.020583 -0.005818 -0.003898 0.009715 1.770286 1.490938 0.027018 -0.026850 2.030656 -0.442809 1.789265 0.000010 26 H 5.939528 6.248544 14.979689 0.119771 1.028343 0.78274163E+01 0.77631079E+02 1.777083 1.703036 -1.359191 2.230975 0.993828 3.900616 11.551336 0.444456 1.389506 -0.683708 0.024815 -0.025834 -0.020337 0.041192 -0.007502 0.004253 0.009225 -0.007885 -0.002571 -0.014051 0.001783 0.012268 1.813891 1.974856 -0.375348 -0.229311 1.836281 0.229958 1.630535 0.000003 27 H 4.760723 6.064695 16.000716 0.120905 0.950907 0.70359689E+01 0.67184473E+02 1.633034 1.575980 -0.787722 2.512773 0.999033 3.417397 9.571001 0.484565 1.323759 -0.699894 -0.022674 -0.031723 0.019532 0.043612 0.004521 0.003257 -0.003879 -0.005193 0.001183 -0.008140 0.002266 0.005874 1.659662 1.591020 0.276513 -0.157190 1.858091 -0.265985 1.529875 0.000005 28 H 2.738987 7.627414 17.421275 0.111264 1.038775 0.77785293E+01 0.75949837E+02 1.713961 1.641768 -0.803011 2.495046 0.998731 3.494444 9.806926 0.482747 1.299443 -0.705105 -0.009622 -0.042220 0.008732 0.044175 0.003313 0.002276 -0.004223 0.002619 0.004402 -0.006995 0.002708 0.004287 1.742873 1.470047 0.199137 -0.028273 2.266475 -0.193810 1.492098 0.000006 29 H 2.183172 9.079043 17.612718 0.113026 1.213322 0.95679835E+01 0.97340805E+02 1.815967 1.753956 -1.238078 2.279651 0.996367 3.592417 9.938531 0.499325 1.205725 -0.726134 -0.030063 0.016857 0.016395 0.038167 0.002862 -0.007311 0.003788 0.029804 0.011874 -0.018123 0.001094 0.017029 1.823811 1.979934 -0.279900 -0.250880 1.706731 0.235276 1.784769 0.000006 30 H 2.451870 6.764352 15.046277 0.080760 1.050586 0.81332840E+01 0.81695896E+02 1.814420 1.745117 -1.433548 2.174969 0.991473 4.214405 12.688804 0.434267 1.404154 -0.679793 -0.027475 -0.044540 0.012402 0.053782 0.002042 -0.003280 -0.000220 0.002271 -0.008026 -0.004387 -0.000489 0.004877 1.867190 1.746987 0.418973 -0.093627 2.294852 -0.190697 1.559730 0.000003 31 H 1.685864 7.592488 13.070812 0.085363 1.024521 0.80549259E+01 0.80707308E+02 1.784412 1.738163 -1.420726 2.184349 0.991695 4.167082 12.527684 0.434615 1.406535 -0.679555 -0.038461 -0.032205 -0.018154 0.053348 0.002233 0.001492 0.004535 -0.001089 -0.004446 -0.004843 -0.001061 0.005904 1.820146 2.020036 0.348813 0.191706 1.836878 0.149173 1.603525 0.000003 32 H 2.676146 7.896718 10.870609 0.106098 0.926352 0.69981442E+01 0.67251084E+02 1.643349 1.601245 -0.985177 2.407606 0.996352 3.675088 10.589606 0.463902 1.373927 -0.688076 -0.032424 -0.023026 -0.008640 0.040696 0.004431 0.003372 -0.001902 -0.005948 -0.006514 -0.007219 0.000796 0.006423 1.662407 1.798901 0.303984 0.180947 1.610512 0.165872 1.577809 0.000003 33 H 4.230911 8.006109 10.734657 0.115625 1.077276 0.85660619E+01 0.86601355E+02 1.810951 1.765304 -1.330437 2.242217 0.993432 3.907983 11.556635 0.444093 1.364234 -0.689172 0.028580 -0.020832 -0.017677 0.039539 -0.009534 -0.007868 0.003893 -0.015817 0.008382 -0.015584 0.000429 0.015155 1.819166 1.926030 -0.208550 -0.256318 1.664542 0.159506 1.866926 0.000004 34 H 0.347791 10.674808 13.523060 0.120387 1.015458 0.74995778E+01 0.74191155E+02 1.811487 1.701964 -1.546908 2.137967 0.991622 4.131353 12.549177 0.427460 1.448422 -0.671148 -0.023511 0.017428 0.021937 0.036575 -0.004743 -0.003196 -0.006251 -0.002295 -0.003784 -0.009532 0.002287 0.007246 1.881675 2.071642 -0.417105 -0.372568 1.797395 0.262451 1.775986 -0.000000 35 H 0.365126 9.447000 12.551975 0.108089 0.908127 0.67440903E+01 0.64455110E+02 1.644648 1.589473 -1.135838 2.340952 0.994310 3.721057 10.824791 0.456203 1.404799 -0.681697 -0.025421 -0.031098 -0.010876 0.041612 0.007995 0.001267 -0.001808 0.004662 -0.005717 -0.008155 -0.001127 0.009281 1.677207 1.785307 0.279438 0.197722 1.756125 0.176806 1.490190 0.000001 36 H 1.374911 9.922177 10.221369 0.082368 1.071758 0.82878604E+01 0.82069069E+02 1.729751 1.680812 -0.874299 2.451727 0.997940 3.628755 10.195848 0.483885 1.278283 -0.709276 -0.038685 -0.028228 -0.022207 0.052787 -0.000062 0.006478 0.002509 0.011162 -0.000397 -0.007208 -0.002756 0.009965 1.752588 1.863517 0.320802 0.242699 1.708063 0.254093 1.686183 0.000003 37 H 1.790959 11.924939 9.158724 0.073681 1.150978 0.90211513E+01 0.90446575E+02 1.757462 1.709066 -0.707644 2.517483 0.999476 3.569502 9.806606 0.503140 1.214190 -0.724790 -0.033722 0.006819 -0.033258 0.047851 -0.000883 0.002741 0.001193 0.015485 -0.005703 -0.007215 -0.002166 0.009381 1.777064 1.749287 -0.054009 0.407903 1.474723 0.004871 2.107181 0.000006 38 H 6.840966 -2.652547 19.751880 0.103669 1.104011 0.85232079E+01 0.85209261E+02 1.786289 1.719172 -0.964269 2.411463 0.997510 3.642155 10.368399 0.471146 1.300369 -0.704448 0.018407 -0.012693 0.033786 0.040514 0.003685 0.001651 -0.007116 -0.002248 -0.000493 -0.008504 0.000510 0.007993 1.819751 1.681140 -0.064026 0.372796 1.603413 -0.105442 2.174700 0.000005 39 H 5.547315 -1.830243 19.438359 0.122024 1.049119 0.80266981E+01 0.80061161E+02 1.801013 1.724504 -1.393989 2.222574 0.992472 3.873383 11.480690 0.441976 1.389385 -0.684135 -0.027760 0.018965 0.021172 0.039731 0.000970 -0.012379 0.007125 -0.007045 0.006140 -0.015584 0.001599 0.013985 1.837155 1.990186 -0.233752 -0.341409 1.744672 0.245129 1.776606 0.000003 40 H 9.072894 9.657918 17.976181 0.097068 1.075124 0.83773020E+01 0.82149922E+02 1.666474 1.637275 -0.614127 2.575161 0.999918 3.328919 8.937467 0.520515 1.199970 -0.729590 0.019401 -0.007887 0.030087 0.036659 0.000245 0.007111 -0.004758 0.002904 -0.007095 -0.009280 0.000770 0.008510 1.666653 1.555758 -0.040035 0.279876 1.511135 -0.112099 1.933066 0.000006 41 H 9.274418 9.370250 16.450190 0.125489 1.075166 0.83576596E+01 0.84298045E+02 1.833874 1.762521 -1.527337 2.159143 0.991858 3.952160 11.820657 0.435670 1.393848 -0.682862 0.028975 -0.016837 -0.026134 0.042497 -0.004367 -0.005156 0.000651 0.011286 -0.028615 -0.010809 -0.002245 0.013055 1.860692 1.964273 -0.233841 -0.404738 1.808980 0.217508 1.808824 0.000001 42 H 2.327272 12.201989 1.317902 0.410588 0.486032 0.31880509E+01 0.26176117E+02 1.228854 1.211698 -1.806465 2.156148 0.995069 2.905449 8.795863 0.431948 1.727009 -0.624850 -0.022378 0.003611 0.003330 0.022910 -0.008462 -0.004098 0.000003 -0.007779 -0.013221 -0.009538 -0.002293 0.011831 1.242713 1.389241 -0.036842 0.025817 1.223597 -0.001368 1.115302 0.000000 43 H 3.886371 1.137496 19.762979 0.138918 0.926049 0.68084245E+01 0.65117301E+02 1.656475 1.589220 -1.079476 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0.64457765E+02 1.644667 1.589490 -1.135780 2.340970 0.994311 3.721105 10.824908 0.456205 1.404782 -0.681701 -0.025419 0.031101 0.010870 0.041612 -0.007997 -0.001266 -0.001807 0.004658 -0.005720 -0.008154 -0.001129 0.009283 1.677228 1.785331 -0.279446 -0.197727 1.756146 0.176808 1.490205 -0.000000 69 H 6.792211 9.002201 3.651282 0.082335 1.071909 0.82893408E+01 0.82087287E+02 1.729894 1.680945 -0.874351 2.451670 0.997939 3.629078 10.196933 0.483874 1.278257 -0.709280 -0.038685 0.028225 0.022187 0.052777 0.000064 -0.006476 0.002506 0.011161 -0.000401 -0.007206 -0.002756 0.009962 1.752735 1.863681 -0.320849 -0.242730 1.708211 0.254124 1.686313 0.000001 70 H 7.208259 6.999439 4.713927 0.073621 1.151235 0.90237164E+01 0.90478351E+02 1.757676 1.709268 -0.707668 2.517414 0.999475 3.570006 9.808187 0.503131 1.214133 -0.724801 -0.033721 -0.006819 0.033232 0.047832 0.000880 -0.002737 0.001202 0.015497 -0.005709 -0.007223 -0.002162 0.009385 1.777280 1.749502 0.054019 -0.407975 1.474887 0.004872 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3.081360 2.157856 12.674054 -0.594468 42.519644 0.68643711E+03 0.17551593E+05 9.731173 8.268957 -0.112077 2.006147 0.993867 28.835370 78.324024 0.641296 0.373536 -1.127067 0.038789 -0.045610 -0.001147 0.059885 -0.038489 -0.032411 -0.020651 0.001505 0.157200 -0.075710 0.011037 0.064673 10.442604 11.122762 -2.603480 -4.001025 8.458240 2.640074 11.746810 -0.000002 384 O 7.266766 -0.983216 9.533286 -0.511671 29.367792 0.45935975E+03 0.10567512E+05 7.357276 6.564388 0.925331 2.367862 0.998153 26.222967 66.411393 0.756867 0.351776 -1.150138 -0.010213 0.007372 0.009927 0.016037 -0.077920 -0.026621 -0.012956 -0.021766 0.080853 -0.098677 0.031773 0.066904 7.560122 8.065678 -2.988757 -0.635303 8.663301 1.123812 5.951387 0.000020 385 O 5.115015 2.820953 15.085121 -0.527099 32.827196 0.48723548E+03 0.11376507E+05 8.015861 6.806200 0.787231 2.337827 0.995344 26.166472 66.789255 0.735757 0.356535 -1.146140 0.005883 -0.005923 -0.011147 0.013926 0.019444 -0.043375 0.032187 0.055879 -0.181675 -0.089408 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0.20663853E+05 9.473035 8.737173 0.584395 2.178151 0.998301 31.105545 83.760544 0.640461 0.363988 -1.142147 0.117854 -0.129660 -0.006014 0.175322 -0.005372 0.001119 -0.004442 -0.000048 -0.030641 -0.011414 0.000194 0.011219 10.011052 10.041406 -3.613426 0.413596 12.504267 -1.151939 7.487483 0.000013 392 O 5.444386 -1.218538 24.637828 -0.764031 40.815043 0.81073607E+03 0.21415750E+05 9.324646 8.844355 0.666809 2.208742 0.998258 30.760241 82.449022 0.640867 0.361813 -1.146419 -0.119265 0.120580 0.016921 0.170441 -0.014595 0.002405 -0.004815 -0.006122 -0.003811 -0.014389 -0.002668 0.017057 9.625678 10.826747 -2.986551 -0.508446 10.453916 0.156564 7.596372 0.000005 393 O 5.728253 -3.406186 26.457920 -1.150060 74.813991 0.17990075E+04 0.58074528E+05 13.957772 13.030926 -0.170971 1.834500 0.998799 41.030268 122.090138 0.536049 0.353956 -1.151242 -0.008949 -0.009083 -0.007761 0.014927 -0.031263 0.001291 0.001496 -0.022824 -0.007183 -0.032206 -0.002278 0.034484 14.728132 14.748083 4.466545 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0.993866 28.834373 78.320583 0.641303 0.373538 -1.127065 0.038778 0.045585 0.001135 0.059858 0.038500 0.032412 -0.020639 0.001511 0.157203 -0.075717 0.011044 0.064672 10.442245 11.122331 2.603336 4.000879 8.457922 2.639994 11.746482 -0.000005 400 O 1.849466 6.064894 4.339365 -0.511752 29.369615 0.45939611E+03 0.10568556E+05 7.357548 6.564617 0.925465 2.367874 0.998154 26.224086 66.414864 0.756859 0.351773 -1.150141 -0.010218 -0.007384 -0.010064 0.016131 0.077908 0.026607 -0.012960 -0.021742 0.080826 -0.098656 0.031765 0.066890 7.560406 8.066020 2.988890 0.635283 8.663679 1.123882 5.951519 0.000020 401 O 10.532315 -1.418619 26.532832 -0.527212 32.831420 0.48731365E+03 0.11378806E+05 8.016566 6.806761 0.787249 2.337790 0.995346 26.168297 66.795644 0.735723 0.356536 -1.146137 0.005890 0.005919 0.011197 0.013968 -0.019439 0.043363 0.032168 0.055880 -0.181735 -0.089401 0.015864 0.073537 8.647722 13.428305 1.785974 2.467380 6.124741 0.284443 6.390119 0.000001 402 O 4.017470 5.513992 1.875582 -0.525310 30.075675 0.46623209E+03 0.10776607E+05 7.505621 6.634060 0.912559 2.364822 0.997726 26.337977 67.086619 0.748580 0.353987 -1.147155 -0.002976 -0.008025 -0.025325 0.026733 -0.012680 0.028197 0.041573 -0.002023 -0.209606 -0.091793 0.040714 0.051079 7.860489 7.339489 2.829693 0.991670 9.932071 2.324339 6.309906 0.000093 403 O -0.030337 1.229121 23.769400 -0.519125 33.046804 0.52016489E+03 0.12324619E+05 7.997913 7.022048 0.677509 2.300297 0.993865 26.252748 67.128413 0.727203 0.355482 -1.148938 0.008174 0.005536 0.002851 0.010275 0.033885 -0.020567 0.046810 0.119840 -0.039395 -0.093971 0.017671 0.076299 8.363643 12.609475 2.304274 0.739880 6.353657 0.226033 6.127797 0.000020 404 O 3.859285 4.163237 26.998953 -0.495758 32.065140 0.50470672E+03 0.11878255E+05 7.877585 6.946139 0.583732 2.280717 0.992339 25.834808 66.014938 0.725961 0.358492 -1.145578 0.022047 -0.006759 -0.013450 0.026696 0.029742 -0.013181 0.053324 0.069083 0.056121 -0.084022 0.034100 0.049921 8.187962 6.535277 0.940071 1.697936 7.979063 3.090321 10.049546 0.000028 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000465 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= 3772 The rms potential error without charges in kcal/mol is= 5.83893 The rms potential error with partial charges in kcal/mol is= 0.28537 The RRMSE value at monopole order= 0.04887 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.29296 The RRMSE value at monopole order with cloud penetration is= 0.05017 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.31499 The RRMSE value at dipole order= 0.05395 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.30139 The RRMSE value at dipole order with cloud penetration= 0.05162 ****************************************************** 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.