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0.938326 0.127686 H 18.270254 14.426189 24.869546 0.130997 H 20.238324 14.540760 23.663497 0.088827 H 5.545210 5.213080 17.256366 0.101406 H 18.881826 5.839421 19.288973 0.133891 H 8.253963 7.685806 20.112933 0.123855 H 9.021611 7.111057 18.038738 0.104983 H 15.792789 11.712636 15.109393 0.085998 H 14.209251 13.178494 14.935243 0.131075 H 15.697719 14.155061 11.265114 0.128767 H 17.286933 12.527614 11.613412 0.092096 H 16.886792 10.017185 23.874036 0.091703 H 14.921559 11.134126 23.335993 0.128605 H 5.924070 5.710612 0.072779 0.120735 H 7.858086 4.546076 0.517249 0.107092 H 9.736761 5.672131 1.897447 0.087168 H 10.311431 6.024707 4.156188 0.125620 H 13.750943 4.059252 3.516774 0.130177 H 13.101070 3.754313 1.310018 0.092360 H 14.860552 5.575749 7.652168 0.093750 H 14.440547 5.309833 5.406423 0.123338 H 10.500150 5.038067 6.235581 0.132688 H 10.998198 5.388085 8.473528 0.093631 H 14.331287 4.825554 12.806464 0.077822 H 16.269560 4.336810 13.778581 0.128168 H 11.094684 8.693843 2.448486 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0.133845 H 8.253962 9.997816 18.875694 0.124172 H 9.021607 10.572565 20.949889 0.105861 H 15.792792 5.970986 23.879234 0.086063 H 14.209256 4.505128 24.053384 0.130930 H 8.603033 0.331494 1.731095 0.128809 H 10.192244 1.958941 1.382797 0.090845 H 16.886795 7.666437 15.114591 0.092166 H 14.921564 6.549496 15.652634 0.129409 H 13.018764 8.775943 12.923430 0.120847 H 14.952779 9.940479 12.478960 0.107016 H 16.831457 8.814424 11.098762 0.085029 H 17.406128 8.461848 8.840021 0.127083 H 6.656237 10.427303 9.479435 0.129842 H 6.006361 10.732242 11.686191 0.092904 H 7.765850 8.910806 5.344041 0.094055 H 7.345843 9.176722 7.589786 0.123926 H 17.594847 9.448488 6.760628 0.132357 H 3.903495 9.098470 4.522681 0.095733 H 7.236586 9.661001 0.189745 0.077168 H 16.269550 13.346812 25.210046 0.127621 H 18.189385 5.792712 10.547723 0.134977 H 9.040059 8.163637 3.314033 0.090049 H 3.313217 9.320499 1.465972 0.084597 H 16.520709 10.974900 0.226134 0.119696 H 5.594869 13.266711 0.899338 0.123809 H 6.514343 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0.198540 H 9.694177 23.691683 2.061199 0.106242 H 8.757676 23.986393 4.184779 0.131845 H 8.008479 20.010548 4.405715 0.112363 H 8.946399 19.715839 2.282134 0.098900 H 14.056017 1.968840 6.849002 0.192253 H 13.230193 2.868725 7.878302 0.189942 H 12.461128 2.043691 6.745032 0.202643 H 17.162056 24.908924 10.155238 0.103243 H 15.107432 23.870969 10.643895 0.136899 H 17.152127 20.601490 11.766768 0.126995 H 19.084722 21.623759 11.171541 0.083533 H 20.879680 22.701799 12.559536 0.089176 H 22.795249 22.605430 13.934535 0.127612 H 10.108504 25.715677 11.873337 0.131823 H 22.329835 25.830248 10.667288 0.088248 H 8.644168 16.502568 4.260157 0.101670 H 9.496950 17.128909 6.292764 0.133841 H 20.124808 18.975294 7.116724 0.124173 H 19.357163 18.400545 5.042529 0.105862 H 12.585978 23.002124 2.113184 0.086075 H 14.169514 24.467982 1.939034 0.130939 H 19.775737 28.641616 24.261323 0.128800 H 18.186526 27.014169 24.609621 0.090843 H 11.491975 21.306673 10.877827 0.092163 H 13.457206 22.423614 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24.001399 -0.166497 C 13.782151 10.136955 24.638213 0.097067 C 13.816206 9.133669 25.597333 -0.164484 C 14.959872 8.457418 25.883250 0.075290 C 10.564003 5.341239 2.224951 0.080780 C 10.901711 5.542594 3.589553 -0.158777 C 12.100715 5.026894 4.112001 0.116889 C 12.909512 4.394620 3.225659 -0.157257 C 12.524979 4.226415 1.900046 0.060249 C 13.960944 5.483235 7.361053 0.086864 C 13.712630 5.327937 6.014646 -0.164291 C 12.408625 5.193401 5.528587 0.106115 C 11.402596 5.181194 6.498105 -0.154470 C 11.706249 5.366784 7.839313 0.083446 C 15.127313 5.048646 12.336002 0.065702 C 16.269559 4.768727 12.931228 -0.171054 C 10.386633 9.385378 0.673204 0.112575 C 10.308591 8.858649 1.944233 -0.178705 C 16.158882 5.899053 10.532128 0.094930 C 10.891777 4.361384 11.673195 0.068880 C 10.290147 3.373463 12.400983 -0.180376 C 10.965564 2.133116 12.606323 0.106645 C 12.198623 2.028313 12.026692 -0.156671 C 12.739238 3.107708 11.330095 0.100567 C 11.001033 7.992487 10.430757 0.436299 C 9.793514 8.783352 10.238413 -0.493811 C 19.027976 6.024555 23.455558 0.096572 C 19.581363 5.853712 22.192326 -0.134931 C 20.077991 6.946316 21.498329 0.091663 C 20.021232 8.214278 22.062364 -0.174154 C 19.467845 8.390276 23.325596 0.045882 C 8.177346 2.293814 17.726829 0.453211 C 15.155671 26.933555 18.631365 -0.501385 C 11.225227 4.970164 15.553863 0.096651 C 12.458285 5.577179 15.228958 -0.166824 C 12.472474 6.884823 14.732503 0.108207 C 11.263536 7.495855 14.586945 -0.183323 C 10.108520 6.877850 14.948240 0.066317 C 6.800972 5.637101 13.557645 0.052385 C 5.628927 5.735808 12.767476 -0.175406 C 4.564723 4.924582 13.024801 0.107202 C 4.761956 3.901015 13.965726 -0.153227 C 5.953866 3.831061 14.675319 0.109492 C 20.275219 11.954940 21.144832 0.089764 C 19.765820 11.585901 19.925788 -0.160814 C 20.509346 10.838634 19.005656 0.091628 C 7.686385 10.487002 19.457924 -0.185823 C 8.150378 10.844112 20.684766 0.067038 C 15.757319 5.474988 24.687599 0.073876 C 14.830752 4.592728 24.765576 -0.148258 C 14.711561 3.720081 25.906643 0.109528 C 8.598776 0.823956 0.914933 -0.173546 C 9.539532 1.819110 0.706994 0.087360 C 16.085094 7.901758 14.659724 0.095192 C 14.917307 7.225467 14.987228 -0.167266 C 13.782155 7.546667 14.350414 0.098862 C 13.816209 8.549953 13.391294 -0.165180 C 14.959874 9.226204 13.105377 0.075309 C 17.658698 9.145316 10.771258 0.084280 C 17.996406 8.943961 9.406656 -0.162281 C 5.006010 9.459661 8.884208 0.118229 C 5.814806 10.091935 9.770550 -0.157746 C 19.619672 10.260140 11.096163 0.058988 C 6.866242 9.003320 5.635156 0.085505 C 6.617927 9.158618 6.981563 -0.164756 C 5.313921 9.293154 7.467622 0.107972 C 4.307893 9.305361 6.498105 -0.153050 C 4.611546 9.119771 5.156896 0.078124 C 8.032611 9.437909 0.660207 0.067810 C 9.174858 9.717828 0.064981 -0.171440 C 17.481334 5.101177 12.323005 0.111234 C 17.403292 5.627906 11.051976 -0.179400 C 9.064181 8.587502 2.464081 0.095058 C 3.797075 10.125171 1.323014 0.066406 C 3.195443 11.113092 0.595226 -0.175917 C 3.870858 12.353439 0.389886 0.104433 C 5.103916 12.458242 0.969517 -0.154904 C 5.644533 11.378847 1.666114 0.099686 C 3.906336 6.494068 2.565452 0.435522 C 2.698818 5.703203 2.757796 -0.491928 C 19.027972 11.659067 15.533069 0.097018 C 19.581358 11.829910 16.796301 -0.135282 C 20.077988 10.737306 17.490298 0.092614 C 20.021232 9.469344 16.926263 -0.177070 C 19.467846 9.293346 15.663031 0.050180 C 6.012036 13.583302 4.730620 0.454295 C 6.128390 12.447000 5.635156 -0.503148 C 17.153551 16.259652 2.557654 0.094763 C 15.920492 16.866667 2.232749 -0.167734 C 15.906302 18.174311 1.736294 0.110830 C 17.115238 18.785343 1.590736 -0.184940 C 18.270256 18.167338 1.952031 0.066910 C 7.388406 16.926589 0.561436 0.052563 C 15.655143 20.222363 25.763685 -0.173916 C 9.624656 16.214070 0.028592 0.104349 C 9.427424 15.190503 0.969517 -0.150600 C 8.235515 15.120549 1.679110 0.107199 C 22.292945 23.244428 8.148623 0.089670 C 8.612945 22.875389 6.929579 -0.159934 C 7.869421 22.128122 6.009447 0.090478 C 20.692382 21.776490 6.461715 -0.184391 C 20.228388 22.133600 7.688557 0.068238 C 12.621455 16.764476 11.691390 0.072877 C 13.548023 15.882216 11.769367 -0.147807 C 13.667215 15.009569 12.910434 0.109582 C 12.685308 15.310511 13.911142 -0.172991 C 11.744550 16.305665 13.703203 0.083959 C 12.293679 19.191246 1.663515 0.096446 C 13.461468 18.514955 1.991019 -0.166484 C 14.596619 18.836155 1.354205 0.097068 C 14.562564 19.839441 0.395085 -0.164487 C 13.418898 20.515692 0.109168 0.075282 C 17.814767 23.631871 23.767467 0.080769 C 17.477059 23.430516 22.402865 -0.158790 C 16.278055 23.946216 21.880417 0.116892 C 15.469258 24.578490 22.766759 -0.157273 C 15.853791 24.746695 24.092372 0.060246 C 14.417826 23.489875 18.631365 0.086830 C 14.666140 23.645173 19.977772 -0.164315 C 15.970145 23.779709 20.463831 0.106091 C 16.976174 23.791916 19.494314 -0.154494 C 16.672521 23.606326 18.153105 0.083423 C 13.251457 23.924464 13.656416 0.065677 C 12.109211 24.204383 13.061190 -0.171076 C 17.992137 19.587732 25.319214 0.112575 C 18.070179 20.114461 24.048185 -0.178707 C 12.219888 23.074057 15.460290 0.094887 C 17.486993 24.611726 14.319223 0.068881 C 18.088623 25.599647 13.591435 -0.180368 C 17.413206 26.839994 13.386095 0.106609 C 16.180147 26.944797 13.965726 -0.156686 C 15.639532 25.865402 14.662323 0.100540 C 17.377737 20.980623 15.561661 0.436216 C 18.585256 20.189758 15.754005 -0.493807 C 9.350794 22.948555 2.536860 0.096552 C 8.797407 23.119398 3.800092 -0.134939 C 8.300779 22.026794 4.494089 0.091670 C 8.357538 20.758832 3.930054 -0.174159 C 8.910925 20.582834 2.666822 0.045868 C 20.201424 26.679296 8.265589 0.453130 C 13.223099 2.039555 7.361053 -0.501372 C 17.153543 24.002946 10.438555 0.096621 C 15.920485 23.395931 10.763460 -0.166841 C 15.906296 22.088287 11.259915 0.108185 C 17.115234 21.477255 11.405473 -0.183331 C 18.270250 22.095260 11.044178 0.066300 C 21.577798 23.336009 12.434773 0.052368 C 22.749843 23.237302 13.224942 -0.175430 C 23.814047 24.048528 12.967617 0.107195 C 23.616814 25.072095 12.026692 -0.153258 C 22.424904 25.142049 11.317099 0.109467 C 8.103551 17.018170 4.847586 0.089758 C 8.612950 17.387209 6.066630 -0.160819 C 7.869424 18.134476 6.986762 0.091629 C 20.692385 18.486108 6.534494 -0.185811 C 20.228392 18.128998 5.307652 0.067035 C 12.621451 23.498122 1.304819 0.073875 C 13.548018 24.380382 1.226842 -0.148256 C 13.667209 25.253029 0.085775 0.109519 C 19.779994 28.149154 25.077485 -0.173548 C 18.839238 27.154000 25.285424 0.087357 C 12.293676 21.071352 11.332694 0.095191 C 13.461463 21.747643 11.005190 -0.167262 C 14.596615 21.426443 11.642004 0.098877 C 14.562561 20.423157 12.601124 -0.165176 C 13.418896 19.746906 12.887041 0.075296 C 10.720072 19.827794 15.221160 0.084289 C 10.382364 20.029149 16.585762 -0.162281 C 23.372760 19.513449 17.108210 0.118220 C 22.563964 18.881175 16.221868 -0.157751 C 8.759098 18.712970 14.896255 0.058990 C 21.512528 19.969790 20.357262 0.085498 C 21.760843 19.814492 19.010855 -0.164762 C 23.064849 19.679956 18.524796 0.107975 C 24.070877 19.667749 19.494314 -0.153057 C 23.767224 19.853339 20.835522 0.078117 C 20.346159 19.535201 25.332211 0.067809 C 19.203912 19.255282 25.927437 -0.171442 C 10.897436 23.871933 13.669413 0.111209 C 10.975478 23.345204 14.940442 -0.179427 C 19.314589 20.385608 23.528337 0.095056 C 24.581695 18.847939 24.669404 0.066409 C 10.993927 17.860018 25.397192 -0.175916 C 24.507912 16.619671 25.602532 0.104430 C 23.274854 16.514868 25.022901 -0.154906 C 22.734237 17.594263 24.326304 0.099685 C 24.472434 22.479042 23.426966 0.435519 C 25.679952 23.269907 23.234622 -0.491928 C 9.350798 17.314043 10.459349 0.097005 C 8.797412 17.143200 9.196117 -0.135282 C 8.300782 18.235804 8.502120 0.092607 C 8.357538 19.503766 9.066155 -0.177060 C 8.910924 19.679764 10.329387 0.050186 N 22.468898 14.494081 21.942799 -0.421862 N 10.046080 12.035149 23.515341 -0.209634 N 21.140771 13.031744 24.492655 -0.216057 N 7.382736 6.086069 17.438313 -0.250124 N 16.688140 11.895384 13.367901 -0.207415 N 16.129078 8.821139 25.256833 -0.215257 N 11.357191 4.714041 1.421785 -0.199813 N 12.984714 5.515546 8.273387 -0.212509 N 14.983999 5.623989 11.103961 -0.206845 N 12.130512 4.265232 11.142950 -0.218290 N 11.907736 7.347027 10.526929 -0.420943 N 18.969798 7.295415 24.022193 -0.217924 N 8.279509 3.189541 17.045828 -0.421425 N 10.046087 5.648473 15.473286 -0.210991 N 6.951380 4.651878 14.495972 -0.216809 N 21.572131 11.597553 21.550314 -0.249756 N 16.688143 5.788238 25.620726 -0.209838 N 16.129081 8.862483 13.731794 -0.214668 N 18.451885 9.772514 11.574424 -0.199866 N 5.890011 8.971009 4.722822 -0.210798 N 7.889298 8.862566 1.892248 -0.207135 N 5.035809 10.221323 1.853259 -0.217040 N 4.813038 7.139528 2.469280 -0.420313 N 18.969797 10.388207 14.966434 -0.219087 N 5.909872 14.479029 4.049619 -0.421854 N 18.332690 16.937961 2.477077 -0.209628 N 7.237999 15.941366 1.499763 -0.216050 N 20.996034 22.887041 8.554105 -0.250072 N 11.690630 17.077726 12.624517 -0.207403 N 12.249692 20.151971 0.735585 -0.215254 N 17.021579 24.259069 24.570633 -0.199814 N 15.394056 23.457564 17.719031 -0.212452 N 13.394771 23.349121 14.888457 -0.206797 N 16.248258 24.707878 14.849468 -0.218197 N 16.471034 21.626083 15.465489 -0.420920 N 9.408972 21.677695 1.970225 -0.217930 N 20.099261 25.783569 8.946590 -0.421394 N 18.332683 23.324637 10.519132 -0.210953 N 21.427390 24.321232 11.496446 -0.216773 N 6.806639 17.375557 4.442104 -0.249751 N 11.690627 23.184872 0.371692 -0.209820 N 12.249689 20.110627 12.260624 -0.214681 N 9.926885 19.200596 14.417994 -0.199864 N 22.488759 20.002101 21.269596 -0.210801 N 20.489472 20.110544 24.100170 -0.207136 N 23.342961 18.751787 24.139159 -0.217036 N 23.565732 21.833582 23.523138 -0.420312 N 9.408973 18.584903 11.025984 -0.219092 P 13.059912 12.282409 6.116016 1.642369 P 5.965220 2.204146 6.880193 1.645829 P 15.318858 16.690701 19.876402 1.642372 P 22.413550 26.768964 19.112225 1.645830 W 15.067851 15.237225 6.305501 2.448094 W 16.273386 12.517539 4.618073 2.435027 W 11.919650 15.145276 4.350871 2.438283 W 11.799039 14.993944 8.038935 2.430558 W 16.075301 12.453657 8.032177 2.435267 W 13.202374 12.506456 2.568571 2.430597 W 12.771725 12.145440 9.677757 2.443230 W 14.261331 9.428391 4.333976 2.445554 W 10.141011 12.228139 4.080030 2.439236 W 9.912277 12.155648 7.769914 2.442558 W 14.142707 9.306602 7.757177 2.450246 W 11.249347 9.226463 5.950964 2.432105 W 15.067843 25.025373 6.690708 2.447470 W 9.178694 1.969016 8.378136 2.435890 W 11.919640 25.117322 8.645338 2.437014 W 11.799031 25.268654 4.957274 2.430624 W 8.980610 2.032898 4.964032 2.435775 W 6.107682 1.980099 10.427638 2.431077 W 5.677034 2.341115 3.318452 2.445830 W 7.166634 5.058164 8.662233 2.448890 W 3.046319 2.258416 8.916179 2.442113 W 2.817586 2.330907 5.226295 2.441061 W 7.048011 5.179953 5.239032 2.448990 W 4.154650 5.260092 7.045245 2.429889 W 13.310919 13.735885 19.686917 2.448082 W 12.105384 16.455571 21.374345 2.435034 W 16.459120 13.827834 21.641547 2.438292 W 16.579731 13.979166 17.953483 2.430566 W 12.303469 16.519453 17.960241 2.435263 W 15.176396 16.466654 23.423847 2.430613 W 15.607045 16.827670 16.314661 2.443237 W 14.117439 19.544719 21.658442 2.445560 W 18.237759 16.744971 21.912388 2.439245 W 18.466493 16.817462 18.222504 2.442567 W 14.236063 19.666508 18.235241 2.450227 W 17.129423 19.746647 20.041454 2.432103 W 13.310927 3.947737 19.301710 2.447466 W 19.200076 27.004094 17.614282 2.435898 W 16.459130 3.855788 17.347080 2.437029 W 16.579739 3.704456 21.035144 2.430627 W 19.398160 26.940212 21.028386 2.435784 W 22.271088 26.993011 15.564780 2.431084 W 22.701736 26.631995 22.673966 2.445840 W 21.212136 23.914946 17.330185 2.448881 W 25.332451 26.714694 17.076239 2.442114 W 25.561184 26.642203 20.766123 2.441072 W 21.330759 23.793157 20.753386 2.448988 W 24.224120 23.713018 18.947173 2.429884 O 15.728934 16.785688 6.373341 -0.673804 O 16.048198 14.318304 7.688557 -0.871965 O 13.593431 15.300471 7.584588 -0.910467 O 13.718298 15.421214 4.982747 -0.922398 O 16.209957 14.400743 5.047728 -0.877177 O 14.485946 12.866271 6.214787 -0.951189 O 17.638832 12.470815 3.649335 -0.670814 O 17.001727 12.252342 6.357745 -0.883413 O 14.887507 12.871282 3.342625 -0.909568 O 15.635290 10.730673 4.590261 -0.915715 O 11.474953 16.667374 3.755904 -0.691388 O 12.706595 14.335880 2.801983 -0.890234 O 10.335546 14.151133 3.940451 -0.892972 O 11.416777 15.241583 6.162802 -0.918128 O 12.394429 12.800870 4.865781 -0.946184 O 11.318869 16.483812 8.697063 -0.684466 O 10.141151 13.989889 8.120031 -0.877441 O 12.337669 14.007835 9.565210 -0.873861 O 12.239764 12.706022 7.342858 -0.945498 O 17.372070 12.322820 9.131136 -0.684687 O 15.476368 10.649294 7.805523 -0.926842 O 14.539866 12.640485 9.157129 -0.919423 O 13.570731 12.437362 0.904536 -0.677411 O 13.494110 10.689170 3.184071 -0.914030 O 11.316036 12.102895 2.607040 -0.880051 O 12.925112 11.904073 11.363885 -0.698828 O 13.173428 10.440050 8.954388 -0.923457 O 10.917312 11.834115 9.391061 -0.892966 O 14.991093 8.315436 3.269846 -0.715500 O 14.761224 8.724840 6.074428 -0.872031 O 12.529232 8.677242 4.639647 -0.885143 O 13.128022 10.746021 6.056233 -0.947239 O 8.615793 12.007765 3.363419 -0.680051 O 9.675740 12.499252 5.913275 -0.919471 O 10.627851 10.494773 4.642246 -0.917861 O 8.316395 11.902170 8.309776 -0.700406 O 10.487375 10.413052 7.205098 -0.924503 O 14.756967 8.121645 8.798433 -0.686829 O 12.445514 8.550024 7.272679 -0.873834 O 10.088655 7.980471 5.827500 -0.675338 O 15.728929 23.476910 6.622868 -0.673134 O 16.048188 25.944294 5.307652 -0.871833 O 13.593423 24.962127 5.411621 -0.910493 O 13.718289 24.841384 8.013462 -0.922593 O 16.209947 25.861855 7.948481 -0.877594 O 7.391256 1.620284 6.781422 -0.951058 O 10.544140 2.015740 9.346874 -0.670774 O 9.907036 2.234213 6.638464 -0.884239 O 7.792815 1.615273 9.653584 -0.908977 O 8.540595 3.755882 8.405948 -0.917139 O 11.474946 23.595224 9.240305 -0.691239 O 12.706584 25.926718 10.194226 -0.890216 O 10.335535 26.111465 9.055758 -0.892480 O 11.416768 25.021015 6.833407 -0.917956 O 5.299738 1.685685 8.130428 -0.946845 O 11.318863 23.778786 4.299146 -0.683649 O 10.141141 26.272709 4.876178 -0.877809 O 5.242982 0.478720 3.430999 -0.874925 O 5.145074 1.780533 5.653351 -0.946076 O 10.277380 2.163735 3.865073 -0.685468 O 8.381674 3.837261 5.190686 -0.926240 O 7.445176 1.846070 3.839080 -0.919546 O 6.476038 2.049193 12.091673 -0.677710 O 6.399414 3.797385 9.812138 -0.914213 O 4.221342 2.383660 10.389169 -0.881243 O 5.830422 2.582482 1.632324 -0.699865 O 6.078735 4.046505 4.041821 -0.923921 O 3.822621 2.652440 3.605148 -0.892919 O 7.896394 6.171119 9.726363 -0.716918 O 7.666526 5.761715 6.921781 -0.871911 O 5.434534 5.809313 8.356562 -0.885626 O 6.033328 3.740534 6.939976 -0.948253 O 15.710500 2.478790 9.632790 -0.681445 O 2.581049 1.987303 7.082934 -0.920211 O 3.533155 3.991782 8.353963 -0.917704 O 15.411104 2.584385 4.686433 -0.699695 O 3.392681 4.073503 5.791111 -0.922926 O 7.662270 6.364910 4.197776 -0.686618 O 5.350817 5.936531 5.723530 -0.872967 O 17.183356 6.506084 7.168709 -0.675314 O 12.649836 12.187422 19.619077 -0.673823 O 12.330572 14.654806 18.303861 -0.871968 O 14.785339 13.672639 18.407830 -0.910463 O 14.660472 13.551896 21.009671 -0.922396 O 12.168813 14.572367 20.944690 -0.877182 O 13.892824 16.106839 19.777631 -0.951188 O 10.739938 16.502295 22.343083 -0.670816 O 11.377043 16.720768 19.634673 -0.883410 O 13.491263 16.101828 22.649793 -0.909572 O 12.743480 18.242437 21.402157 -0.915712 O 16.903817 12.305736 22.236514 -0.691395 O 15.672175 14.637230 23.190435 -0.890240 O 18.043224 14.821977 22.051967 -0.892980 O 16.961993 13.731527 19.829616 -0.918132 O 15.984341 16.172240 21.126637 -0.946184 O 17.059901 12.489298 17.295355 -0.684479 O 18.237619 14.983221 17.872387 -0.877449 O 16.041101 14.965275 16.427208 -0.873863 O 16.139006 16.267088 18.649560 -0.945500 O 11.006700 16.650290 16.861282 -0.684677 O 12.902402 18.323816 18.186895 -0.926841 O 13.838904 16.332625 16.835289 -0.919423 O 14.808039 16.535748 25.087882 -0.677404 O 14.884660 18.283940 22.808347 -0.914029 O 17.062734 16.870215 23.385378 -0.880046 O 15.453658 17.069037 14.628533 -0.698801 O 15.205342 18.533060 17.038030 -0.923437 O 17.461458 17.138995 16.601357 -0.892949 O 13.387677 20.657674 22.722572 -0.715488 O 13.617546 20.248270 19.917990 -0.872025 O 15.849538 20.295868 21.352771 -0.885132 O 15.250748 18.227089 19.936185 -0.947241 O 19.762977 16.965345 22.628999 -0.680046 O 18.703030 16.473858 20.079143 -0.919477 O 17.750919 18.478337 21.350172 -0.917858 O 20.062375 17.070940 17.682642 -0.700393 O 17.891395 18.560058 18.787320 -0.924492 O 13.621803 20.851465 17.193985 -0.686767 O 15.933256 20.423086 18.719739 -0.873803 O 18.290115 20.992639 20.164918 -0.675320 O 12.649841 5.496200 19.369550 -0.673158 O 12.330582 3.028816 20.684766 -0.871839 O 14.785347 4.010983 20.580797 -0.910481 O 14.660481 4.131726 17.978956 -0.922598 O 12.168823 3.111255 18.043937 -0.877628 O 20.987514 27.352826 19.210996 -0.951056 O 17.834630 26.957370 16.645544 -0.670781 O 18.471734 26.738897 19.353954 -0.884239 O 20.585955 27.357837 16.338834 -0.908988 O 19.838175 25.217228 17.586470 -0.917121 O 16.903824 5.377886 16.752113 -0.691270 O 15.672186 3.046392 15.798192 -0.890246 O 18.043235 2.861645 16.936660 -0.892513 O 16.962002 3.952095 19.159011 -0.917964 O 23.079032 27.287425 17.861990 -0.946843 O 17.059907 5.194324 21.693272 -0.683657 O 18.237629 2.700401 21.116240 -0.877825 O 23.135788 28.494390 22.561419 -0.874922 O 23.233696 27.192577 20.339067 -0.946077 O 18.101390 26.809375 22.127345 -0.685453 O 19.997096 25.135849 20.801732 -0.926228 O 20.933594 27.127040 22.153338 -0.919544 O 21.902732 26.923917 13.900745 -0.677693 O 21.979356 25.175725 16.180280 -0.914192 O 24.157428 26.589450 15.603249 -0.881221 O 22.548348 26.390628 24.360094 -0.699847 O 22.300035 24.926605 21.950597 -0.923916 O 24.556149 26.320670 22.387270 -0.892913 O 20.482376 22.801991 16.266055 -0.716868 O 20.712244 23.211395 19.070637 -0.871899 O 22.944236 23.163797 17.635856 -0.885606 O 22.345442 25.232576 19.052442 -0.948256 O 12.668270 26.494320 16.359628 -0.681425 O 25.797721 26.985807 18.909484 -0.920224 O 24.845615 24.981328 17.638455 -0.917676 O 12.967666 26.388725 21.305985 -0.699683 O 24.986089 24.899607 20.201307 -0.922919 O 20.716500 22.608200 21.794642 -0.686602 O 23.027953 23.036579 20.268888 -0.872965 O 11.195414 22.467026 18.823709 -0.675285 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 22.516150 12.855344 23.010308 0.314663 97.917727 0.18324745E+04 0.57923193E+05 18.188935 14.812094 1.017763 2.118502 0.996491 52.826643 143.045339 0.431584 0.448979 -1.112978 -0.013858 0.052589 -0.054105 0.076714 -0.013671 -0.002223 -0.057957 -0.030008 -0.089639 -0.066428 -0.000492 0.066919 21.568895 26.782320 -1.462200 1.946661 17.169567 -0.834134 20.754798 0.000024 2 Cu 17.800449 7.534771 25.540670 0.227084 100.324915 0.19425307E+04 0.62277623E+05 18.493471 15.173965 1.064816 2.118341 0.996047 54.604559 148.705442 0.429814 0.444490 -1.116248 -0.030632 -0.010840 0.004843 0.032852 -0.015109 -0.013637 -0.026050 -0.007508 0.110696 -0.043381 -0.005081 0.048461 22.360910 17.867211 0.516102 -2.417158 18.630034 6.161373 30.585486 0.000052 3 Cu 13.189040 5.859461 10.289878 0.346982 95.588173 0.18147411E+04 0.57200737E+05 17.938015 14.751522 1.052234 2.137868 0.995631 51.975424 140.360120 0.432144 0.449666 -1.112993 -0.024918 0.063376 -0.014658 0.069659 -0.040078 -0.022748 -0.030898 0.003845 -0.174395 -0.079466 0.010061 0.069405 21.598532 23.451488 -1.748300 5.300301 19.477879 -5.137452 21.866227 0.000120 4 Cu 8.326758 4.828278 15.978319 0.314908 97.929593 0.18327621E+04 0.57934919E+05 18.191276 14.813937 1.016877 2.118204 0.996416 52.827314 143.053304 0.431525 0.449020 -1.112946 -0.013192 -0.053129 0.054149 0.076999 0.013433 0.002626 -0.058579 -0.030131 -0.091536 -0.067373 -0.000074 0.067446 21.571962 26.788891 1.465827 -1.950971 17.169196 -0.832237 20.757798 -0.000119 5 Cu 17.800449 10.148851 13.447957 0.226944 100.305890 0.19419806E+04 0.62255524E+05 18.491481 15.171538 1.062033 2.117757 0.996107 54.599325 148.685463 0.429860 0.444473 -1.116259 -0.030268 0.009827 -0.005063 0.032224 0.015693 0.012967 -0.025351 -0.007424 0.110816 -0.043323 -0.004540 0.047864 22.359353 17.865692 -0.514295 2.415655 18.629065 6.161503 30.583303 0.000075 6 Cu 6.094339 8.627094 2.706331 0.347231 95.498656 0.18126769E+04 0.57116569E+05 17.924595 14.741121 1.056198 2.139237 0.995695 51.952958 140.253129 0.432407 0.449544 -1.113124 -0.025593 -0.063602 0.014794 0.070136 0.040739 0.022758 -0.030430 0.003720 -0.172505 -0.078918 0.009196 0.069722 21.581675 23.438692 1.745717 -5.298122 19.460024 -5.129870 21.846308 0.000071 7 Cu 5.862620 16.117766 2.982110 0.314624 97.920763 0.18325455E+04 0.57926061E+05 18.189359 14.812428 1.017744 2.118486 0.996492 52.827489 143.048905 0.431577 0.448982 -1.112975 0.013859 -0.052583 0.054109 0.076713 -0.013675 -0.002229 -0.057965 -0.030003 -0.089650 -0.066439 -0.000486 0.066925 21.569401 26.782952 -1.462216 1.946736 17.169971 -0.834128 20.755281 -0.000008 8 Cu 10.578321 21.438339 0.451748 0.227070 100.326618 0.19425654E+04 0.62279048E+05 18.493715 15.174127 1.064819 2.118337 0.996047 54.604924 148.707104 0.429810 0.444491 -1.116246 0.030627 0.010837 -0.004844 0.032846 -0.015106 -0.013638 -0.026048 -0.007521 0.110661 -0.043373 -0.005078 0.048452 22.361278 17.867456 0.516075 -2.417284 18.630218 6.161526 30.586160 0.000044 9 Cu 15.189730 23.113649 15.702540 0.346680 95.607317 0.18151960E+04 0.57219392E+05 17.941280 14.754109 1.051918 2.137709 0.995634 51.979744 140.382940 0.432069 0.449711 -1.112951 0.024892 -0.063440 0.014679 0.069712 -0.039970 -0.022772 -0.030993 0.003838 -0.174394 -0.079516 0.010214 0.069301 21.602626 23.455956 -1.748706 5.301513 19.481452 -5.138655 21.870470 0.000093 10 Cu 20.052012 24.144832 10.014099 0.314651 97.950723 0.18332456E+04 0.57954475E+05 18.194262 14.816232 1.016778 2.118107 0.996420 52.833016 143.077650 0.431473 0.449041 -1.112924 0.013207 0.053106 -0.054151 0.076988 0.013455 0.002634 -0.058600 -0.030119 -0.091509 -0.067393 -0.000071 0.067463 21.575669 26.793795 1.466115 -1.951381 17.171914 -0.832371 20.761296 -0.000058 11 Cu 10.578321 18.824259 12.544461 0.226955 100.306171 0.19419869E+04 0.62255757E+05 18.491470 15.171525 1.062099 2.117774 0.996107 54.599529 148.685900 0.429862 0.444471 -1.116261 0.030270 -0.009815 0.005063 0.032222 0.015675 0.012978 -0.025343 -0.007434 0.110797 -0.043307 -0.004550 0.047857 22.359342 17.865755 -0.514242 2.415695 18.629064 6.161473 30.583206 0.000052 12 Cu 22.284431 20.346016 23.286087 0.347230 95.498300 0.18126694E+04 0.57116276E+05 17.924564 14.741101 1.056182 2.139234 0.995695 51.952830 140.252737 0.432407 0.449544 -1.113124 0.025592 0.063603 -0.014791 0.070136 0.040734 0.022759 -0.030428 0.003721 -0.172483 -0.078912 0.009198 0.069714 21.581630 23.438648 1.745707 -5.298119 19.459974 -5.129832 21.846269 0.000072 13 H 21.417462 16.455395 19.845211 0.191785 0.965216 0.69595089E+01 0.66659876E+02 1.681548 1.589509 -1.305112 2.285997 0.996941 3.426711 9.796366 0.469723 1.361377 -0.690975 -0.014670 -0.000727 -0.012162 0.019070 0.003125 0.002377 0.001090 -0.000976 -0.004484 -0.003439 -0.001387 0.004826 1.726110 2.201054 0.033429 0.451702 1.382194 -0.043963 1.595081 0.000001 14 H 22.243284 17.355280 20.874511 0.190601 0.838386 0.61908216E+01 0.58534346E+02 1.623949 1.573626 -1.459105 2.221070 0.993302 3.656284 10.953575 0.431874 1.499982 -0.663516 0.000321 0.014686 0.009931 0.017732 -0.000399 0.000281 0.004673 -0.006688 0.016102 -0.006089 -0.002157 0.008246 1.638295 1.352865 0.025791 -0.000211 2.070976 0.231731 1.491043 -0.000002 15 H 23.012351 16.530246 19.741241 0.203625 0.906676 0.64925111E+01 0.61070670E+02 1.623929 1.546440 -0.987512 2.454992 0.998727 3.187551 9.008488 0.471413 1.381289 -0.688986 0.015846 0.000659 -0.016385 0.022804 -0.002086 -0.006696 0.000537 0.000930 0.009547 -0.006452 -0.001880 0.008332 1.666079 2.009589 0.072460 -0.449440 1.360147 -0.105377 1.628502 0.000001 16 H 11.216704 13.619436 23.151447 0.104862 1.012766 0.72689262E+01 0.70794706E+02 1.760970 1.647329 -1.250113 2.288775 0.993811 3.797502 11.156935 0.449215 1.399979 -0.682189 0.003726 0.047313 -0.016399 0.050213 0.003450 0.003303 -0.004069 -0.003734 -0.043295 -0.015819 0.004536 0.011282 1.808071 1.515409 -0.004826 -0.013561 2.346401 -0.393761 1.562404 -0.000001 17 H 13.271330 12.581481 23.640104 0.136851 0.872156 0.61784102E+01 0.57610557E+02 1.583900 1.513367 -0.981650 2.431819 0.997234 3.440186 9.796499 0.472539 1.390090 -0.685380 0.033778 0.022889 -0.008586 0.041696 0.006159 0.000822 -0.005996 -0.000763 -0.037437 -0.014533 0.001514 0.013019 1.610532 1.970449 0.248936 -0.056401 1.535194 -0.119048 1.325952 0.000000 18 H 11.226640 9.312002 24.762977 0.127169 1.116856 0.81834887E+01 0.79383870E+02 1.669514 1.591481 -0.887581 2.462035 0.998997 3.202272 8.412670 0.544022 1.160635 -0.739376 -0.001272 -0.034001 0.011634 0.035958 0.004066 -0.000711 -0.009455 -0.007558 -0.045542 -0.018218 0.002429 0.015790 1.678132 1.519070 -0.071968 0.086105 2.042806 -0.312936 1.472519 0.000011 19 H 9.294043 10.334271 24.167750 0.082693 1.361126 0.99584369E+01 0.10208733E+03 1.948566 1.783090 -0.997617 2.386200 0.997550 3.594364 9.904322 0.499044 1.197255 -0.729153 -0.036208 -0.026852 0.008413 0.045857 0.007818 -0.001940 -0.011911 -0.005537 -0.044774 -0.019723 0.000387 0.019335 2.032010 2.754353 0.429594 -0.023964 1.781062 -0.029805 1.560613 0.000006 20 H 21.688483 11.412311 25.555745 0.088673 1.220912 0.89679450E+01 0.90310687E+02 1.864641 1.733272 -0.974728 2.400199 0.997763 3.624806 10.174440 0.484159 1.256238 -0.714426 0.032319 -0.032447 0.011947 0.047330 -0.009305 -0.003821 -0.014024 -0.003724 -0.016763 -0.019130 0.002476 0.016654 1.923701 2.352655 -0.503931 0.012442 1.852647 -0.057434 1.565801 -0.000001 21 H 12.678222 8.118875 0.938326 0.127686 1.022222 0.75499491E+01 0.73748130E+02 1.735729 1.653832 -1.043073 2.392258 0.996810 3.584642 10.323992 0.461561 1.358532 -0.691847 -0.000013 -0.021032 0.032565 0.038766 -0.006785 -0.004372 -0.014133 -0.000902 -0.000327 -0.017567 0.002981 0.014585 1.773160 1.568170 0.049056 -0.124132 1.773035 -0.431624 1.978274 -0.000001 22 H 18.270254 14.426189 24.869546 0.130997 0.964104 0.70517477E+01 0.68008215E+02 1.695483 1.618707 -1.120374 2.363047 0.995266 3.597581 10.441136 0.455796 1.393384 -0.684526 -0.026979 0.031409 -0.003385 0.041544 -0.009805 -0.005581 -0.004216 -0.001332 -0.022842 -0.013830 0.000167 0.013663 1.730998 1.932693 -0.343318 0.085439 1.749454 -0.187584 1.510848 -0.000002 23 H 20.238324 14.540760 23.663497 0.088827 1.092505 0.78434266E+01 0.77896258E+02 1.848320 1.706121 -1.311433 2.241944 0.993420 4.012430 11.923877 0.443149 1.391698 -0.682854 0.003305 0.034466 -0.028727 0.044989 -0.000562 -0.002560 -0.006805 -0.002690 -0.001551 -0.007228 -0.000387 0.007615 1.933968 1.636872 0.099659 -0.121825 2.060889 -0.583682 2.104142 -0.000001 24 H 5.545210 5.213080 17.256366 0.101406 1.054302 0.74971315E+01 0.73490220E+02 1.797874 1.663479 -1.272087 2.272385 0.993756 3.843196 11.280731 0.451441 1.384111 -0.685007 -0.030754 -0.027978 -0.025528 0.048788 0.007981 0.000388 0.004939 0.004501 0.011506 -0.011164 0.002286 0.008878 1.873206 1.791015 0.346967 0.342219 1.809554 0.486014 2.019049 -0.000002 25 H 18.881826 5.839421 19.288973 0.133891 1.123834 0.84417782E+01 0.84631262E+02 1.835580 1.737918 -1.302261 2.277100 0.993604 3.642543 10.561653 0.455358 1.341702 -0.695338 -0.036924 -0.009255 0.008457 0.038994 -0.001096 -0.004142 0.006506 0.014098 -0.007708 -0.011024 0.000594 0.010430 1.845009 2.274673 0.384786 -0.232080 1.588258 -0.014389 1.672097 0.000006 26 H 8.253963 7.685806 20.112933 0.123855 1.176640 0.88013497E+01 0.87444484E+02 1.766320 1.679740 -1.000789 2.407980 0.997787 3.350098 9.075080 0.512810 1.202171 -0.728720 0.028213 0.017299 0.022912 0.040251 0.011146 0.000387 0.007204 0.023429 0.007675 -0.019423 0.003753 0.015669 1.789159 1.698251 0.248385 0.247424 1.814957 0.401588 1.854268 0.000009 27 H 9.021611 7.111057 18.038738 0.104983 1.233455 0.90412884E+01 0.90510462E+02 1.836679 1.711156 -0.867100 2.467439 0.998742 3.382961 9.224122 0.503799 1.214452 -0.726260 0.046808 0.014289 -0.006948 0.049431 0.013634 0.000189 0.007571 0.022728 -0.000699 -0.019992 0.001473 0.018520 1.874805 2.425546 0.152601 -0.428893 1.526314 0.028833 1.672553 0.000004 28 H 15.792789 11.712636 15.109393 0.085998 1.298884 0.98991062E+01 0.10199655E+03 1.932158 1.811905 -1.118259 2.335480 0.995604 3.694144 10.426901 0.477981 1.243673 -0.717515 -0.000353 -0.018507 0.043529 0.047302 -0.006853 -0.011670 -0.015336 0.005605 0.026646 -0.023346 0.002921 0.020425 1.965551 1.551347 -0.140025 0.179134 1.958998 -0.375004 2.386308 0.000010 29 H 14.209251 13.178494 14.935243 0.131075 1.061098 0.77824963E+01 0.75409280E+02 1.691788 1.613064 -0.762778 2.528671 0.999619 3.248931 8.855165 0.504179 1.253763 -0.716999 -0.022984 0.002779 0.031653 0.039216 -0.005057 -0.011609 -0.005229 0.005743 0.022318 -0.015086 -0.000628 0.015714 1.707211 1.680231 -0.231628 -0.334220 1.550128 0.180127 1.891273 0.000011 30 H 15.697719 14.155061 11.265114 0.128767 1.172842 0.88613733E+01 0.89084690E+02 1.828506 1.736044 -1.072482 2.379228 0.996105 3.507635 9.878183 0.477697 1.275415 -0.710818 -0.001040 0.019244 -0.036571 0.041338 -0.004939 -0.004318 -0.013476 -0.000575 0.017225 -0.015885 0.000185 0.015700 1.843638 1.513150 -0.158906 0.050373 1.780757 -0.305055 2.237006 0.000010 31 H 17.286933 12.527614 11.613412 0.092096 1.355096 0.10040083E+02 0.10385176E+03 1.985382 1.822001 -1.217795 2.290506 0.994393 3.738305 10.584131 0.477572 1.239913 -0.717808 0.032886 -0.004120 -0.036022 0.048950 -0.004203 -0.011029 -0.006280 0.007841 0.003705 -0.014462 0.001034 0.013428 2.060692 2.079162 -0.304334 -0.633915 1.693824 0.239928 2.409089 0.000009 32 H 16.886792 10.017185 23.874036 0.091703 1.203292 0.88885479E+01 0.89857801E+02 1.884025 1.752908 -1.147311 2.325264 0.995241 3.753469 10.768010 0.467371 1.296340 -0.704533 0.036193 0.015787 -0.026907 0.047783 0.002672 -0.006204 -0.009993 0.013780 -0.004959 -0.014254 0.000599 0.013655 1.931462 2.378754 0.135210 -0.518908 1.654486 -0.155666 1.761144 0.000007 33 H 14.921559 11.134126 23.335993 0.128605 1.113042 0.81137791E+01 0.80433300E+02 1.809636 1.692112 -1.232473 2.301453 0.994917 3.640088 10.449551 0.466903 1.323324 -0.698674 0.000043 0.024212 -0.028160 0.037138 -0.004382 0.000774 -0.007828 0.002426 0.010522 -0.009433 -0.000286 0.009720 1.855112 1.598765 -0.034338 -0.048033 2.032489 -0.578786 1.934084 0.000007 34 H 5.924070 5.710612 0.072779 0.120735 1.125416 0.85498606E+01 0.85746199E+02 1.813532 1.730633 -1.205724 2.309821 0.994557 3.672613 10.553323 0.464909 1.313658 -0.700990 -0.027049 -0.010946 0.021175 0.036053 0.001492 -0.004388 -0.013345 0.009264 -0.007240 -0.016453 0.003497 0.012956 1.823397 2.172010 0.032011 -0.341979 1.551179 -0.171246 1.747001 0.000003 35 H 7.858086 4.546076 0.517249 0.107092 1.049903 0.74634487E+01 0.72828380E+02 1.777337 1.649129 -1.085411 2.365809 0.995988 3.688967 10.683510 0.459350 1.366473 -0.689560 -0.007750 -0.036517 0.033410 0.050098 0.000435 -0.004589 -0.015474 0.002668 -0.000143 -0.016633 0.000901 0.015732 1.853149 1.472141 -0.088898 0.033143 2.220822 -0.540187 1.866483 0.000003 36 H 9.736761 5.672131 1.897447 0.087168 1.099534 0.80657485E+01 0.80603101E+02 1.850928 1.726759 -1.393990 2.205379 0.992277 4.019195 11.950660 0.442129 1.386277 -0.684053 -0.041569 0.013547 -0.010733 0.045019 -0.010890 0.001242 0.004162 0.018894 -0.006057 -0.014851 -0.000597 0.015447 1.922925 2.272777 -0.340517 0.453404 1.659099 -0.117622 1.836899 0.000001 37 H 10.311431 6.024707 4.156188 0.125620 0.901202 0.65615428E+01 0.62770752E+02 1.670180 1.597258 -1.379709 2.227493 0.992740 3.897788 11.637922 0.439116 1.458061 -0.670123 -0.024115 0.021070 0.023875 0.039944 -0.010325 -0.001216 0.004514 0.004068 0.013202 -0.013161 0.002430 0.010731 1.706022 1.700766 -0.251216 -0.194227 1.634133 0.174213 1.783168 -0.000001 38 H 13.750943 4.059252 3.516774 0.130177 0.999771 0.69298473E+01 0.65997270E+02 1.682497 1.560168 -1.062606 2.381357 0.997292 3.483403 9.780287 0.488263 1.317196 -0.699946 0.031126 -0.016784 0.013465 0.037839 -0.008636 0.000213 0.004324 0.014246 0.008260 -0.013560 0.003339 0.010221 1.753751 2.218130 -0.311151 0.363628 1.444455 -0.101409 1.598667 0.000002 39 H 13.101070 3.754313 1.310018 0.092360 1.342246 0.99259523E+01 0.10063756E+03 1.862089 1.732778 -0.986850 2.396608 0.997827 3.390273 8.985545 0.532566 1.134344 -0.746650 0.031433 -0.028357 -0.024964 0.049147 -0.017466 -0.001563 0.006954 0.018462 0.001291 -0.021229 0.000456 0.020773 1.896428 1.904066 -0.294459 -0.338641 1.696638 0.380452 2.088580 0.000017 40 H 14.860552 5.575749 7.652168 0.093750 1.044032 0.72802965E+01 0.71071769E+02 1.807699 1.654193 -1.272464 2.268142 0.993178 3.927248 11.625547 0.445147 1.409466 -0.679710 0.043985 0.008858 0.013700 0.046913 0.002209 0.003273 0.001751 0.020587 0.021987 -0.014285 0.003699 0.010586 1.929739 2.634874 0.112087 0.421187 1.477930 0.035038 1.676411 -0.000004 41 H 14.440547 5.309833 5.406423 0.123338 0.941725 0.68353847E+01 0.65384737E+02 1.664098 1.588688 -1.053470 2.385481 0.996019 3.617220 10.442117 0.462431 1.384668 -0.685866 0.028667 0.001015 -0.021035 0.035571 0.003017 -0.003697 0.002836 0.023337 0.013694 -0.014900 0.003439 0.011461 1.701397 1.978335 0.005978 -0.329010 1.375039 -0.005141 1.750818 -0.000002 42 H 10.500150 5.038067 6.235581 0.132688 0.869125 0.61041042E+01 0.57305423E+02 1.633825 1.543803 -1.308488 2.274977 0.992969 3.714362 10.958966 0.445594 1.464175 -0.669934 -0.040059 -0.006446 -0.007574 0.041275 0.003121 -0.002166 0.001422 0.021669 0.002417 -0.011911 0.000671 0.011240 1.696908 2.184044 0.190061 0.228883 1.375850 -0.010729 1.530830 -0.000002 43 H 10.998198 5.388085 8.473528 0.093631 1.035637 0.75997960E+01 0.74652573E+02 1.768807 1.670646 -1.196633 2.306326 0.993699 3.826591 11.195789 0.452757 1.377204 -0.686762 -0.040212 0.001565 0.028088 0.049075 0.001437 -0.005402 0.001185 0.026794 0.015567 -0.016175 0.002080 0.014096 1.820349 2.028031 0.064532 -0.456371 1.443682 -0.042534 1.989333 -0.000006 44 H 14.331287 4.825554 12.806464 0.077822 1.131149 0.83980437E+01 0.84550740E+02 1.868288 1.748300 -1.259633 2.262310 0.992794 4.023464 11.904436 0.445740 1.364850 -0.688545 -0.031623 -0.014375 0.027210 0.044125 0.001724 -0.007244 -0.013757 0.016844 0.024386 -0.019498 0.000802 0.018697 1.946859 2.504979 0.245223 -0.391212 1.546647 -0.084751 1.788952 -0.000005 45 H 16.269560 4.336810 13.778581 0.128168 0.954052 0.67761250E+01 0.65165682E+02 1.722277 1.612450 -1.342369 2.248909 0.992873 3.821546 11.336906 0.442635 1.438873 -0.674218 -0.002605 -0.019673 0.029702 0.035721 0.000214 -0.002768 -0.007142 0.014414 0.007646 -0.012050 0.003450 0.008600 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9.918707 0.198560 0.904022 0.62378119E+01 0.58418767E+02 1.643051 1.529981 -1.244417 2.323255 0.997421 3.364413 9.663655 0.464745 1.407250 -0.681936 0.006828 0.018706 -0.007808 0.021389 0.000479 -0.004822 0.001887 0.000043 -0.010483 -0.006768 0.002025 0.004743 1.703741 1.426797 0.229523 -0.081975 2.233841 -0.399443 1.450585 0.000001 55 H 18.684593 5.281427 23.931219 0.106253 1.316262 0.98626975E+01 0.10110365E+03 1.929476 1.796698 -1.042050 2.385279 0.997214 3.503905 9.730723 0.486798 1.227400 -0.722902 -0.019056 -0.046118 0.016889 0.052681 0.003800 -0.002418 -0.006120 -0.039835 -0.013331 -0.018315 -0.005596 0.023912 1.961089 1.736760 0.359113 -0.334624 2.172037 -0.329588 1.974470 0.000015 56 H 19.621094 4.986717 21.807639 0.131852 1.149743 0.83639515E+01 0.82808274E+02 1.796761 1.678561 -1.145106 2.348485 0.995771 3.457302 9.635624 0.489722 1.263263 -0.713125 0.000010 -0.039191 -0.015009 0.041967 -0.005888 -0.009602 0.001993 -0.025442 -0.002981 -0.018287 0.002616 0.015671 1.866892 1.451533 0.034859 -0.062612 2.392431 0.473157 1.756714 0.000006 57 H 20.370291 8.962562 21.586703 0.112362 1.129396 0.82351269E+01 0.82822800E+02 1.886031 1.744696 -1.551825 2.135308 0.990704 4.082717 12.225716 0.439365 1.386119 -0.683260 0.011537 0.027736 -0.015840 0.033960 0.002948 -0.007771 0.001596 -0.016355 0.000813 -0.013421 0.004852 0.008569 1.931356 1.586394 0.382049 -0.297923 2.357311 -0.380099 1.850364 0.000005 58 H 19.432371 9.257271 23.710284 0.098907 1.159963 0.83360437E+01 0.83357573E+02 1.876001 1.725759 -1.163321 2.324343 0.994947 3.755388 10.895937 0.457182 1.339775 -0.695177 -0.000381 0.045864 0.011861 0.047375 0.002208 -0.007131 -0.000407 -0.030673 -0.007693 -0.017563 0.000739 0.016824 1.973891 1.528120 -0.009216 -0.119640 2.551228 0.552601 1.842325 0.000004 59 H 14.322753 27.004270 19.143416 0.192266 0.964436 0.69523297E+01 0.66581930E+02 1.681582 1.589399 -1.312186 2.283408 0.996869 3.425587 9.796321 0.469368 1.362595 -0.690738 -0.014445 0.000709 0.011865 0.018707 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14.820877 0.083549 1.358733 0.99380933E+01 0.10183954E+03 1.947478 1.782194 -1.001770 2.385024 0.997485 3.590626 9.896187 0.498718 1.198500 -0.728872 -0.035978 0.026685 -0.008178 0.045535 -0.007765 0.001938 -0.012159 -0.005440 -0.044335 -0.019790 0.000441 0.019349 2.030821 2.752433 -0.429202 0.023959 1.780119 -0.029765 1.559913 -0.000001 66 H 7.499090 6.271311 13.432882 0.089175 1.220337 0.89634473E+01 0.90272130E+02 1.865902 1.734260 -0.987364 2.395437 0.997709 3.623470 10.177718 0.483329 1.258301 -0.713990 0.032239 0.032175 -0.011610 0.047004 0.009112 0.003803 -0.014080 -0.003695 -0.016023 -0.019015 0.002483 0.016532 1.925085 2.354613 0.504685 -0.012517 1.853982 -0.057518 1.566661 -0.000006 67 H 5.583521 6.367680 12.057883 0.127620 1.021098 0.75385271E+01 0.73592454E+02 1.732870 1.651363 -1.036002 2.395167 0.996843 3.580617 10.301884 0.462519 1.356532 -0.692254 -0.000003 0.021066 -0.032840 0.039016 0.006767 0.004176 -0.014013 -0.001095 -0.000261 -0.017328 0.002773 0.014555 1.770137 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0.998749 3.380538 9.218025 0.503738 1.214959 -0.726139 0.046207 -0.014411 0.006815 0.048880 -0.013621 -0.000220 0.007586 0.022926 -0.001431 -0.019963 0.001276 0.018687 1.873866 2.424313 -0.152538 0.428499 1.525630 0.028792 1.671656 0.000009 74 H 15.792792 5.970986 23.879234 0.086063 1.300573 0.99167995E+01 0.10225335E+03 1.936329 1.815491 -1.128330 2.331559 0.995567 3.697196 10.448951 0.476598 1.246373 -0.716924 -0.000885 0.018802 -0.043285 0.047200 0.006974 0.011522 -0.015127 0.005893 0.027418 -0.023270 0.002950 0.020320 1.969919 1.554249 0.140603 -0.179805 1.963336 -0.376366 2.392171 0.000011 75 H 14.209256 4.505128 24.053384 0.130930 1.061272 0.77869421E+01 0.75488552E+02 1.694769 1.615803 -0.773794 2.524846 0.999520 3.249680 8.869083 0.502517 1.257306 -0.716252 -0.022790 -0.002680 -0.031726 0.039155 0.005021 0.011620 -0.005245 0.005843 0.022475 -0.015085 -0.000686 0.015771 1.710266 1.683141 0.232325 0.334975 1.552888 0.180638 1.894768 0.000011 76 H 8.603033 0.331494 1.731095 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0.98988872E+01 0.10199362E+03 1.932127 1.811879 -1.118252 2.335488 0.995604 3.694090 10.426679 0.477987 1.243664 -0.717517 0.000353 0.018510 -0.043529 0.047302 -0.006852 -0.011670 -0.015338 0.005606 0.026647 -0.023346 0.002920 0.020426 1.965519 1.551326 -0.140020 0.179129 1.958966 -0.374996 2.386266 0.000010 121 H 14.169519 15.794616 11.057175 0.131076 1.061087 0.77823810E+01 0.75407771E+02 1.691766 1.613044 -0.762757 2.528681 0.999619 3.248899 8.855012 0.504187 1.253751 -0.717001 0.022984 -0.002777 -0.031653 0.039216 -0.005057 -0.011609 -0.005229 0.005743 0.022316 -0.015086 -0.000628 0.015714 1.707189 1.680210 -0.231622 -0.334215 1.550107 0.180124 1.891249 0.000011 122 H 12.681051 14.818049 14.727304 0.128758 1.172890 0.88618526E+01 0.89090942E+02 1.828575 1.736106 -1.072506 2.379212 0.996104 3.507735 9.878627 0.477681 1.275438 -0.710813 0.001040 -0.019243 0.036571 0.041337 -0.004940 -0.004317 -0.013475 -0.000575 0.017227 -0.015886 0.000186 0.015700 1.843709 1.513202 -0.158916 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0.092345 1.342377 0.99271692E+01 0.10065348E+03 1.862254 1.732919 -0.986923 2.396570 0.997826 3.390429 8.986263 0.532525 1.134390 -0.746639 -0.031433 0.028356 0.024966 0.049146 -0.017465 -0.001563 0.006953 0.018463 0.001295 -0.021229 0.000457 0.020771 1.896600 1.904237 -0.294500 -0.338687 1.696780 0.380506 2.088784 0.000015 132 H 13.518218 23.397361 18.340250 0.093743 1.044045 0.72804144E+01 0.71073255E+02 1.807719 1.654210 -1.272499 2.268123 0.993178 3.927295 11.625739 0.445143 1.409472 -0.679709 -0.043982 -0.008859 -0.013704 0.046912 0.002208 0.003273 0.001751 0.020588 0.021991 -0.014286 0.003700 0.010586 1.929762 2.634907 0.112088 0.421197 1.477945 0.035039 1.676433 -0.000005 133 H 13.938223 23.663277 20.585995 0.123323 0.941763 0.68357413E+01 0.65389023E+02 1.664143 1.588730 -1.053498 2.385459 0.996018 3.617333 10.442525 0.462425 1.384668 -0.685866 -0.028666 -0.001015 0.021034 0.035569 0.003017 -0.003696 0.002837 0.023338 0.013694 -0.014901 0.003441 0.011460 1.701444 1.978393 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12.723627 8.750747 0.228733 -0.173916 33.534295 0.47384316E+03 0.11409089E+05 9.119575 7.327137 0.063996 1.993151 0.999168 30.146439 88.379303 0.598721 0.424879 -1.056390 0.012029 0.024899 0.011934 0.030118 0.011034 0.005315 -0.005513 -0.029060 0.057038 -0.028725 0.007747 0.020978 10.323444 13.948715 -0.901999 -3.510920 7.358993 -1.976973 9.662623 0.000004 206 C 11.659422 9.561973 -0.028592 0.104351 33.467094 0.40061988E+03 0.92267727E+04 9.230339 6.807175 -0.102390 1.989350 0.999306 26.220407 74.575796 0.613135 0.433743 -1.053552 0.007083 0.007297 0.005336 0.011484 0.003777 0.007803 0.008363 0.011827 0.051392 -0.016817 -0.005304 0.022121 11.360026 15.948020 0.735971 -5.081677 7.849325 -3.073907 10.282732 -0.000009 207 C 18.951346 13.782607 25.022901 -0.150596 34.192259 0.47240497E+03 0.11373411E+05 9.319338 7.371933 -0.040454 1.973560 0.998082 29.635383 87.066707 0.589726 0.431399 -1.051673 0.014778 0.011875 0.014309 0.023752 -0.008564 0.018221 0.023093 -0.013595 -0.019750 -0.035262 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34.902915 100.343384 0.569004 0.370363 -1.131997 0.070466 -0.027459 -0.034413 0.083089 -0.042118 -0.003044 0.026125 0.095852 -0.063322 -0.065771 -0.010154 0.075925 11.538606 9.741354 1.736777 -2.129958 13.582033 -3.854795 11.292431 -0.000016 657 O 24.157428 26.589450 15.603249 -0.881221 46.203441 0.99408660E+03 0.27755251E+05 10.202864 9.830283 -0.061930 1.960349 0.998293 33.240913 92.941510 0.601792 0.364535 -1.139196 0.041883 -0.056150 -0.108044 0.128766 0.024159 -0.040420 -0.012041 -0.101267 0.000362 -0.074977 0.010843 0.064134 10.598215 13.268577 -0.936863 1.287342 8.033923 0.254739 10.492144 -0.000018 658 O 22.548348 26.390628 24.360094 -0.699847 31.417079 0.56795201E+03 0.13743289E+05 7.780586 7.283452 0.877841 2.296755 0.999404 29.102007 74.978042 0.722658 0.350263 -1.154247 -0.018534 -0.025652 0.224247 0.226469 0.005497 0.002239 -0.001612 -0.007384 -0.092365 -0.030979 0.008960 0.022019 8.133940 5.466708 -0.116192 -1.533544 6.688655 0.056606 12.246457 0.000020 659 O 22.300035 24.926605 21.950597 -0.923916 52.119865 0.11475599E+04 0.33280325E+05 11.107572 10.623493 -0.268102 1.875646 0.998430 34.977016 100.349744 0.572669 0.368800 -1.133528 0.063400 -0.058321 0.021107 0.088693 -0.043962 -0.017830 -0.026893 0.068114 -0.061517 -0.067298 0.001210 0.066088 11.385960 9.005577 2.137148 1.279268 14.963673 3.031201 10.188631 -0.000003 660 O 24.556149 26.320670 22.387270 -0.892913 43.185847 0.87663440E+03 0.23760202E+05 9.744013 9.184507 -0.073157 1.950503 0.998743 33.291625 92.239414 0.626253 0.360848 -1.140093 0.063046 -0.040026 0.089132 0.116282 0.017180 0.049419 0.024403 -0.095806 0.001297 -0.078927 0.008550 0.070377 9.897475 11.589157 -0.966841 -2.420202 8.433349 -0.615751 9.669919 0.000012 661 O 20.482376 22.801991 16.266055 -0.716868 33.849660 0.63830537E+03 0.15828214E+05 8.075327 7.684738 1.146404 2.384064 0.999530 29.063736 74.638480 0.711937 0.346945 -1.162483 -0.094401 -0.135675 -0.134878 0.213333 -0.014722 -0.016669 -0.018928 0.025251 0.001395 -0.036043 0.011848 0.024194 8.171859 8.338366 1.988697 1.325870 8.549089 1.520643 7.628121 -0.000023 662 O 20.712244 23.211395 19.070637 -0.871899 47.568217 0.10232242E+04 0.28775610E+05 10.448058 10.001635 -0.120645 1.945801 0.997638 33.206414 93.177839 0.594087 0.366608 -1.137592 -0.103750 -0.088976 -0.003310 0.136718 -0.018175 -0.002197 -0.003742 0.030488 -0.211366 -0.070684 0.011733 0.058950 10.970985 9.666518 1.276301 -0.384985 10.160845 -1.955687 13.085592 -0.000012 663 O 22.944236 23.163797 17.635856 -0.885606 48.976129 0.10725884E+04 0.30538824E+05 10.670882 10.258609 -0.182665 1.922147 0.997131 33.692103 95.305472 0.584671 0.367938 -1.135909 0.046590 -0.076372 -0.077874 0.118607 0.015365 -0.049307 -0.020233 -0.053939 0.043162 -0.064917 0.004200 0.060717 11.165529 13.831256 -1.805836 1.169392 10.104266 0.024738 9.561065 -0.000012 664 O 22.345442 25.232576 19.052442 -0.948256 45.542907 0.91388981E+03 0.25400229E+05 11.553414 10.556538 -0.548414 1.781695 0.998078 35.925906 105.761840 0.481928 0.457278 -1.058846 0.002399 -0.029118 -0.004869 0.029619 -0.002210 -0.001439 0.000176 0.024304 0.024060 -0.016362 0.006723 0.009639 12.668334 9.883908 0.354602 -0.403138 18.843374 -0.814759 9.277720 -0.000005 665 O 12.668270 26.494320 16.359628 -0.681425 37.512407 0.67587720E+03 0.17005926E+05 8.823499 8.000624 0.869638 2.321707 0.995869 28.539616 73.894739 0.685429 0.355150 -1.155394 0.193122 -0.031067 -0.097492 0.218554 0.002794 0.013842 -0.001109 -0.038242 0.038435 -0.030211 0.012916 0.017295 9.760051 14.158624 -0.718161 -3.337118 7.035616 0.187289 8.085914 -0.000022 666 O 25.797721 26.985807 18.909484 -0.920224 50.167795 0.11124291E+04 0.31986646E+05 10.774606 10.428678 -0.176675 1.907219 0.998559 34.636277 98.695205 0.581022 0.366621 -1.136098 0.038573 0.073106 -0.008199 0.083064 0.018511 -0.005757 0.001107 -0.090188 -0.208474 -0.070104 -0.013387 0.083491 10.892546 9.176050 0.115525 -0.190626 8.164299 -0.791130 15.337288 -0.000007 667 O 24.845615 24.981328 17.638455 -0.917676 54.988324 0.12107158E+04 0.35575431E+05 11.529678 10.927118 -0.372347 1.844916 0.997977 35.084041 101.226898 0.563635 0.369828 -1.133054 -0.022915 -0.044723 -0.056353 0.075505 0.000644 0.043033 0.043660 0.039153 0.061876 -0.062536 -0.007817 0.070353 12.261962 9.851392 1.977836 -2.151563 15.250655 -3.754713 11.683837 -0.000010 668 O 12.967666 26.388725 21.305985 -0.699683 31.995688 0.53926382E+03 0.12854921E+05 7.845074 7.040997 0.930799 2.321053 0.999154 28.607740 72.669800 0.745315 0.344745 -1.161197 0.206749 -0.017144 0.076243 0.221025 0.005128 -0.013462 -0.001689 -0.025583 0.025753 -0.023369 0.007248 0.016121 8.487867 12.871948 -1.990025 1.628808 6.437324 -0.700201 6.154331 0.000004 669 O 24.986089 24.899607 20.201307 -0.922919 52.181871 0.11644012E+04 0.33861052E+05 11.065264 10.678294 -0.251068 1.882348 0.998385 34.871039 99.884259 0.573556 0.367225 -1.135777 -0.010992 -0.028494 0.066902 0.073544 -0.008313 -0.037727 -0.044147 0.030669 0.101855 -0.064950 -0.004635 0.069585 11.199332 9.621049 1.759776 1.005701 13.958684 2.110948 10.018264 -0.000007 670 O 20.716500 22.608200 21.794642 -0.686602 45.521343 0.79742202E+03 0.20999813E+05 10.315621 8.868830 0.372243 2.144251 0.994487 29.708207 79.789944 0.628786 0.369893 -1.138870 -0.079897 -0.155492 0.123905 0.214275 0.000992 0.003182 0.028836 0.030995 -0.022677 -0.038585 0.016288 0.022297 12.092261 9.948179 2.638396 -2.807028 15.173265 -5.502989 11.155339 -0.000010 671 O 23.027953 23.036579 20.268888 -0.872965 51.293225 0.11029193E+04 0.31630718E+05 11.083621 10.437760 -0.304515 1.886625 0.996683 33.693953 95.741792 0.576552 0.370427 -1.133687 0.030509 -0.099251 0.078376 0.130093 0.019150 0.047546 0.019152 -0.056020 0.057976 -0.065280 0.003268 0.062012 11.945356 13.118463 -0.527826 -3.466932 12.093898 -1.982599 10.623707 -0.000010 672 O 11.195414 22.467026 18.823709 -0.675285 39.935442 0.71206352E+03 0.18171345E+05 9.272876 8.268889 0.682701 2.261078 0.995313 28.790799 75.341181 0.666547 0.360086 -1.150159 0.155828 -0.169482 -0.016599 0.230829 0.015145 0.009217 -0.004421 0.016409 0.054387 -0.027895 0.005943 0.021952 10.423694 11.779916 -4.162905 -0.466578 12.754663 -0.055210 6.736505 -0.000014 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.001320 The total net atomic charge of the unit cell is 0.000009 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= 213088 The rms potential error without charges in kcal/mol is= 5.61743 The rms potential error with partial charges in kcal/mol is= 1.61405 The RRMSE value at monopole order= 0.28733 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.61754 The RRMSE value at monopole order with cloud penetration is= 0.28795 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34556 The RRMSE value at dipole order= 0.06152 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33292 The RRMSE value at dipole order with cloud penetration= 0.05926 ****************************************************** 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.