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5.819259 10.820153 0.068710 C 12.534686 5.459591 9.667903 -0.105967 C 11.549032 7.789160 12.371414 -0.090783 C 11.723544 6.142478 10.643040 0.036411 C 10.164425 7.442433 12.511883 -0.081278 C 9.803701 4.756735 10.001770 -0.150996 C 8.349282 4.406482 10.099488 0.638487 C 9.526181 7.297921 18.458386 0.054969 C 10.274162 6.099062 18.242594 0.069833 C 8.823068 7.886760 17.308173 -0.127086 C 9.019197 7.402505 16.062277 -0.080404 C 10.383856 5.637137 16.876588 -0.154429 C 9.790449 6.335285 15.883129 -0.065324 C 8.643574 9.053909 20.054435 0.648150 C -4.976531 17.245920 1.337505 -0.142647 C -6.392708 19.576643 1.791483 -0.131962 C -5.669671 17.788922 0.270758 0.068710 C 9.453056 7.822139 19.740926 -0.105968 C -5.731151 19.038342 2.752370 -0.090783 C -6.424301 18.978378 0.462121 0.036411 C -4.991481 17.831256 2.522327 -0.081278 C 10.967302 5.460857 19.299162 -0.150996 C 11.696998 4.176197 19.044690 0.638487 C -8.166228 9.371194 13.743528 0.054959 C -8.026593 9.942426 15.046425 0.069908 C -9.148588 9.974139 12.829464 -0.127044 C -10.002949 10.923826 13.269192 -0.080448 C -8.960739 10.987315 15.402686 -0.154453 C -9.903207 11.375172 14.515087 -0.065288 C -7.396650 7.695128 12.009046 0.648163 C -5.378718 7.706924 16.516256 -0.142636 C -5.634716 6.558584 14.014286 -0.132147 C -6.274643 8.287539 15.636800 0.068542 C -7.341786 8.315726 13.381160 -0.106125 C -4.816914 6.050841 14.865241 -0.090753 C -6.427576 7.739814 14.333903 0.036909 C -4.682265 6.639703 16.166102 -0.081318 C -7.094098 9.431158 15.980846 -0.151031 C -6.939503 10.090541 17.318352 0.638500 C 3.246381 1.301271 16.793121 0.054971 C 3.738383 1.623304 15.490224 0.069888 C 4.142306 0.576088 17.707185 -0.127096 C 5.322459 0.087139 17.267457 -0.080427 C 5.034889 1.090867 15.133963 -0.154465 C 5.714729 0.331600 16.021562 -0.065272 C 1.409669 1.468187 18.527603 0.648132 C 0.748094 3.374562 14.020393 -0.142660 C -0.249208 2.750474 16.522363 -0.131937 C 1.594153 2.723426 14.899849 0.068705 C 1.976469 1.726751 17.155489 -0.105973 C -1.000523 3.352245 15.671408 -0.090807 C 1.128747 2.396691 16.202746 0.036382 C -0.490237 3.675454 14.370547 -0.081293 C 2.945513 2.332031 14.555803 -0.150973 C 3.515638 2.697552 13.218297 0.638480 C 3.705086 -6.216311 12.078263 0.054972 C 2.325468 -5.910718 12.294055 0.069804 C 4.494633 -6.682914 13.228476 -0.127092 C 3.972713 -6.659395 14.474372 -0.080403 C 1.853414 -5.961245 13.660061 -0.154412 C 2.709449 -6.287983 14.653520 -0.065342 C -2.656049 17.043846 10.482214 0.648157 C 1.296551 -4.820026 8.841378 -0.142666 C -4.344847 18.128674 8.387400 -0.131983 C 2.039557 -5.292507 9.908125 0.068715 C 4.223682 -6.110542 10.795723 -0.105990 C -5.072893 18.572948 7.426513 -0.090749 C 3.412526 -5.607502 9.716762 0.036407 C -6.457497 18.867963 7.656556 -0.081286 C 1.492704 -5.469972 11.237487 -0.150991 C 0.038287 -5.210217 11.491959 0.638483 C -2.940269 12.336618 15.549262 0.054969 C -2.192288 12.749155 14.403119 0.069834 C -3.643382 11.046083 15.484117 -0.127086 C -3.447253 10.209225 14.441799 -0.080404 C -2.082594 11.797112 13.320086 -0.154430 C -2.676001 10.587678 13.427982 -0.065323 C -3.822876 12.840865 17.868011 0.648150 C 7.489919 -7.464499 15.604228 -0.142646 C 6.073742 -8.236683 17.849689 -0.131962 C 6.796779 -8.659831 15.541119 0.068709 C -3.013394 13.185231 16.644509 -0.105967 C 6.735299 -7.135380 17.863940 -0.090783 C 6.042149 -9.088823 16.666903 0.036411 C 7.474969 -6.731071 16.703547 -0.081279 C -1.499148 13.983272 14.378690 -0.150996 C -0.769452 14.405211 13.138902 0.638487 C 4.300222 7.216789 14.987387 0.054959 C 4.439857 8.059526 16.133530 0.069908 C 3.317862 6.123714 15.052532 -0.127043 C 2.463501 6.029696 16.094850 -0.080448 C 3.505711 7.845622 17.216563 -0.154453 C 2.563243 6.883010 17.108667 -0.065288 C 5.069800 6.552695 12.668638 0.648163 C 7.087732 10.450176 14.932421 -0.142636 C 6.831734 8.857556 12.686960 -0.132147 C 6.191807 9.398238 14.995530 0.068542 C 5.124664 7.430692 13.892140 -0.106125 C 7.649536 9.848375 12.672709 -0.090753 C 6.038874 8.543749 13.869746 0.036909 C 7.784185 10.680534 13.833102 -0.081318 C 5.372352 9.124393 16.157959 -0.151031 C 5.526947 9.953026 17.397747 0.638500 C -9.220069 13.892724 9.523363 0.054971 C -8.728067 12.603362 9.150816 0.069888 C -8.324144 15.046916 9.352358 -0.127096 C -7.143991 14.910570 8.709052 -0.080427 C -7.431561 12.561044 8.511582 -0.154465 C -6.751721 13.709358 8.297825 -0.065272 C -11.056781 15.311381 10.535144 0.648132 C 13.214544 10.454830 9.932554 -0.142660 C 12.217242 12.933650 10.643040 -0.131937 C 14.060603 11.542028 9.808372 0.068705 C -10.489981 13.993810 10.073023 -0.105972 C 11.465927 11.895817 10.738722 -0.090807 C 13.595197 12.833740 10.176847 0.036382 C 11.976213 10.607630 10.368210 -0.081293 C -9.520937 11.439767 9.297392 -0.150973 C -8.950812 10.098690 8.945202 0.638480 C 16.171536 13.568244 0.655520 0.054972 C 14.791918 13.602333 1.028067 0.069804 C 16.961083 14.797662 0.826525 -0.127092 C 16.439163 15.864885 1.469831 -0.080403 C 14.319864 14.810599 1.667301 -0.154412 C 15.175899 15.834330 1.881058 -0.065341 C 9.810401 0.556129 20.001505 0.648157 C 13.763001 10.066873 0.246329 -0.142666 C 8.121603 -1.800448 19.893609 -0.131983 C 14.506007 11.226945 0.370511 0.068715 C 16.690132 12.404643 0.105860 -0.105990 C 7.393557 -2.854738 19.797927 -0.090749 C 15.878976 11.218714 0.002036 0.036407 C 6.008953 -2.803019 20.168439 -0.081286 C 13.959154 12.466944 0.881491 -0.150991 C 12.504737 12.557449 1.233681 0.638483 C 13.681548 3.872805 2.909125 0.054959 C 14.429544 4.659123 3.839475 0.069907 C 12.978435 4.574479 1.824056 -0.127043 C 13.174578 5.895570 1.620478 -0.080448 C 14.539252 6.073066 3.556502 -0.154453 C 13.945844 6.584333 2.455147 -0.065288 C 12.798909 1.612601 2.186424 0.648163 C 15.800858 1.972294 6.091044 -0.142636 C 14.384651 0.413764 4.299560 -0.132147 C 15.107719 2.624604 5.087406 0.068542 C 13.608407 2.499998 3.096416 -0.106125 C 15.046209 -0.149220 5.246196 -0.090753 C 14.353074 1.864144 4.152984 0.036909 C 15.785894 0.653553 6.176546 -0.081318 C 15.122683 4.063231 4.920472 -0.151031 C 15.852396 4.925947 5.905788 0.638500 C 12.611170 -4.834033 19.113906 0.054969 C 12.750790 -6.247978 19.270661 0.069834 C 11.628809 -4.343922 18.134698 -0.127086 C 10.774434 -5.199582 17.532108 -0.080404 C 11.816629 -7.078957 18.543889 -0.154429 C 10.874162 -6.504218 17.764187 -0.065324 C 13.380778 -2.493906 19.698174 0.648150 C -1.223343 5.350207 1.583834 -0.142646 C -1.479312 8.091121 1.327326 -0.131962 C -2.119270 5.821514 0.641270 0.068710 C 13.435626 -3.992476 19.846786 -0.105967 C -0.661509 7.608060 2.192531 -0.090783 C -2.272187 7.223704 0.464157 0.036411 C -0.526876 6.187063 2.333000 -0.081278 C 13.683284 -6.801559 20.180653 -0.150996 C 13.837863 -8.289551 20.278371 0.638487 C 7.401828 8.313318 7.269758 0.054972 C 7.893834 9.280622 6.339408 0.069804 C 8.297755 7.884325 8.354827 -0.127092 C 9.477916 8.509613 8.558405 -0.080403 C 9.190349 9.855371 6.622381 -0.154412 C 9.870192 9.466340 7.723736 -0.065342 C 5.565103 6.727778 7.992459 0.648157 C 4.903535 9.677869 4.087839 -0.142666 C 3.906224 7.823184 5.879323 -0.131983 C 5.749596 9.241823 5.091477 0.068715 C 6.131909 7.786759 7.082467 -0.105990 C 3.154908 8.259230 4.932687 -0.090749 C 5.284185 8.276870 6.025899 0.036407 C 3.665199 9.224183 4.002337 -0.081286 C 7.100963 9.735472 5.258411 -0.150991 C 7.671092 10.711003 4.273095 0.638483 C 7.860651 16.155291 11.422743 0.054971 C 6.481028 15.815613 11.265988 0.069888 C 8.650196 15.392498 12.401951 -0.127096 C 8.128267 14.301779 13.004541 -0.080427 C 6.008966 14.657900 11.992760 -0.154464 C 6.864998 13.960925 12.772462 -0.065272 C 18.121282 -5.846088 10.838475 0.648132 C 5.452122 18.260316 8.595049 -0.142660 C 16.432485 -4.574378 8.851557 -0.131937 C 6.195126 17.572745 9.537613 0.068705 C 8.379254 17.213099 10.689863 -0.105972 C 15.704441 -3.964380 7.986352 -0.090807 C 15.878976 -5.611028 9.714726 0.036382 C 14.319831 -4.311109 7.845883 -0.081293 C 5.648266 16.510236 10.355996 -0.150973 C 4.193845 16.159981 10.258278 0.638480 C 5.370633 19.051263 1.899380 0.054972 C 6.118617 17.852408 2.115172 0.069804 C 4.667535 19.640124 3.049593 -0.127092 C 4.863680 19.155892 4.295489 -0.080403 C 6.228329 17.390508 3.481178 -0.154413 C 5.634935 18.088676 4.474637 -0.065342 C 4.488004 20.807220 0.303331 0.648157 C -0.820975 5.492589 19.020261 -0.142666 C -2.237158 7.823303 18.566283 -0.131983 C -1.514101 6.035611 20.087008 0.068715 C 5.297490 19.575457 0.616840 -0.105990 C -1.575614 7.284984 17.605396 -0.090749 C -2.268733 7.225063 19.895645 0.036407 C -0.835941 6.077902 17.835439 -0.081286 C 6.811742 17.214183 1.058604 -0.150991 C 7.541441 15.929528 1.313076 0.638483 C 20.922062 -2.382372 6.614238 0.054971 C 21.061680 -1.811164 5.311341 0.069888 C 19.939715 -1.779409 7.528302 -0.127096 C 19.085348 -0.829730 7.088574 -0.080427 C 20.127529 -0.766281 4.955080 -0.154465 C 19.185073 -0.378408 5.842679 -0.065272 C -3.241237 -4.058404 8.348720 0.648132 C 15.398660 19.460303 3.841510 -0.142660 C -9.790206 18.312010 6.343480 -0.131937 C 14.502746 20.040934 4.720966 0.068705 C 21.746509 -3.437832 6.976606 -0.105972 C -8.972414 17.804251 5.492525 -0.090807 C -10.583070 19.493233 6.023863 0.036382 C -8.837783 18.393089 4.191664 -0.081293 C 21.994162 -2.322450 4.376920 -0.150973 C 22.148740 -1.663091 3.039414 0.638480 C -0.909146 13.054644 3.564645 0.054959 C -0.417126 13.376702 4.867542 0.069908 C -0.013232 12.329444 2.650581 -0.127043 C 1.166926 11.840503 3.090309 -0.080448 C 0.879385 12.844272 5.223803 -0.154453 C 1.559213 12.084988 4.336204 -0.065288 C -2.745880 13.221527 1.830163 0.648163 C -3.407396 15.127987 6.337373 -0.142636 C -4.404731 14.503853 3.835403 -0.132147 C -2.561348 14.476835 5.457917 0.068542 C -2.179062 13.480117 3.202277 -0.106125 C -5.156034 15.105640 4.686358 -0.090753 C -3.026772 14.150075 4.155020 0.036909 C -4.645731 15.428873 5.987219 -0.081318 C -1.209984 14.085447 5.801963 -0.151031 C -0.639841 14.450993 7.139469 0.638500 C -0.450378 5.537151 8.279503 0.054969 C -1.829998 5.842740 8.063711 0.069834 C 0.339155 5.070526 7.129290 -0.127086 C -0.182782 5.094022 5.883394 -0.080404 C -2.302071 5.792187 6.697705 -0.154429 C -1.446049 5.465430 5.704246 -0.065324 C 1.499385 5.290343 9.875552 0.648150 C -2.858869 6.933497 11.516388 -0.142647 C -0.189385 6.375210 11.970366 -0.131962 C -2.115877 6.460996 10.449641 0.068710 C 0.068236 5.642945 9.562043 -0.105967 C -0.917418 6.819501 12.931253 -0.090783 C -0.742906 6.146004 10.641004 0.036411 C -2.302025 7.114512 12.701210 -0.081278 C -2.662749 6.283506 9.120279 -0.150996 C -4.117168 6.543256 8.865807 0.638487 O -0.766914 1.690058 2.367812 -0.586036 O 4.628602 2.875561 7.130308 -0.539733 O 2.709441 2.721013 8.299861 -0.550436 O 0.730547 0.195712 1.773772 -0.520972 O 1.849143 17.470591 7.811071 -0.586044 O 9.479174 -0.554384 3.048575 -0.539709 O 1.662287 21.091670 1.879022 -0.550414 O -0.058881 18.384313 8.405111 -0.520935 O 18.014258 3.744628 8.576930 -0.586048 O -5.387428 -2.338713 12.297923 -0.539736 O -3.719924 -2.006220 10.820153 -0.550413 O -7.198373 4.377926 10.662380 -0.520939 O 5.836684 12.355410 1.601953 -0.586028 O -8.720077 0.017920 18.238726 -0.539734 O -8.962408 1.700917 19.716496 -0.550404 O -1.783897 0.549428 19.874269 -0.520932 O 7.544199 12.959221 17.710239 -0.586048 O -3.682355 -7.016116 14.302349 -0.539736 O -5.601522 -5.925983 13.851424 -0.550413 O -7.580344 -10.315040 19.301402 -0.520939 O 10.160037 9.782801 1.322237 -0.586028 O 1.168284 -8.835980 19.313616 -0.539734 O 9.973179 2.834955 1.152250 -0.550404 O 8.251998 9.840383 0.233911 -0.520932 O 9.703282 -6.197851 12.826410 -0.586036 O 11.234541 0.066325 16.234300 -0.539733 O 12.902051 -1.379703 16.685225 -0.550436 O 9.423530 -4.708463 11.235247 -0.520972 O 14.147678 6.963208 8.856646 -0.586044 O 7.901825 4.032849 11.223033 -0.539709 O 7.659464 4.471116 9.026633 -0.550414 O 14.837988 5.183504 9.944972 -0.520935 O 15.855079 20.611407 0.279716 -0.586044 O -11.993245 4.140939 19.282876 -0.539709 O 11.020478 3.205354 18.564247 -0.550414 O 9.041671 10.119712 19.640358 -0.520935 O -6.461837 8.007294 11.224458 -0.586035 O -7.142618 9.390748 18.353340 -0.539733 O -6.648614 11.334062 17.326495 -0.550436 O -8.369869 7.035989 11.718744 -0.520972 O 1.392392 2.453607 19.312191 -0.586028 O 2.923556 2.272771 12.183309 -0.539734 O 4.591079 3.386307 13.210154 -0.550404 O 1.112633 0.330921 18.817905 -0.520932 O -2.474213 15.942068 9.899167 -0.586048 O -0.409172 -4.050384 11.253773 -0.539736 O -0.651524 -6.171649 11.972402 -0.550413 O 6.526985 -5.732548 10.896291 -0.520939 O 3.388629 -10.063293 17.989954 -0.586044 O 0.473205 14.629116 13.227458 -0.539709 O -1.445972 14.474547 12.057905 -0.550414 O -3.424779 11.949369 18.583994 -0.520935 O 6.004613 5.717137 12.546695 -0.586035 O 5.323832 11.199249 17.309191 -0.539733 O 5.817836 9.338328 18.478744 -0.550436 O 4.096581 6.630849 11.952655 -0.520972 O -11.074058 15.498156 11.780836 -0.586028 O 15.390006 9.414745 8.059843 -0.539734 O -7.875371 9.747266 9.537613 -0.550404 O -11.353817 16.131415 9.695386 -0.520932 O 9.992237 0.602074 18.755813 -0.586048 O 12.057278 11.771266 2.119040 -0.539737 O 11.814926 13.454235 0.641270 -0.550413 O 18.993435 12.302744 0.483497 -0.520939 O 11.699536 1.205581 2.647527 -0.586036 O 17.095052 4.737304 6.055417 -0.539733 O 15.175891 5.827446 6.506342 -0.550436 O 13.196997 1.438286 1.056364 -0.520972 O -10.617307 -1.970529 19.035529 -0.586044 O 21.945624 2.917346 1.044150 -0.539709 O 14.128737 -8.918373 19.205516 -0.550414 O 12.407569 -1.912927 20.123855 -0.520935 O 5.547808 5.555597 7.531356 -0.586048 O 7.079022 11.819709 4.123466 -0.539736 O 8.746526 10.373672 3.672541 -0.550413 O 5.268077 7.045015 9.122519 -0.520939 O 18.303134 -4.790265 11.501120 -0.586028 O 3.746373 15.786327 9.134733 -0.539734 O 3.504042 16.224636 11.331133 -0.550404 O 10.682553 16.937006 10.412794 -0.520932 O -4.922251 8.858096 20.078050 -0.586048 O 8.784095 15.894265 1.074890 -0.539736 O 6.864928 14.958694 1.793519 -0.550413 O 4.886106 21.873031 0.717408 -0.520939 O -2.306413 -3.746224 9.133308 -0.586028 O 13.634734 21.144092 2.004426 -0.539734 O 22.439629 -0.419571 3.031271 -0.550404 O 20.718448 -4.717538 8.639022 -0.520932 O -2.763168 14.206933 1.045575 -0.586035 O -1.231909 14.026231 8.174457 -0.539733 O 0.435601 15.139748 7.147612 -0.550436 O -3.042920 12.084256 1.539861 -0.520972 O 1.681228 4.188575 10.458599 -0.586044 O -4.564625 7.703093 9.103993 -0.539709 O -4.806986 5.581815 8.385364 -0.550414 O 2.371538 6.020936 9.461475 -0.520935 O 22.859979 0.000000 0.000000 -1.034636 O 0.691102 15.675971 10.178883 -1.034636 O -7.619910 6.854015 8.486338 -1.034636 O 9.002001 12.730700 1.692545 -1.034680 O 10.393529 0.000000 0.000000 -1.034636 O 4.846540 3.922473 10.178883 -1.034636 O -3.464449 -4.899451 11.871428 -1.034680 O -11.775348 0.977362 18.665221 -1.034636 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 22.292022 1.006702 1.591774 0.985210 82.135142 0.16482727E+04 0.51125412E+05 15.962729 13.674437 0.104987 1.906044 0.999024 45.111800 124.042869 0.464170 0.425423 -1.119547 0.000396 0.044626 0.073983 0.086401 -0.029415 -0.060690 0.102944 0.058230 0.151780 -0.117897 -0.027589 0.145486 18.524228 12.055798 -0.619620 -0.413592 23.886946 -6.000777 19.629939 -0.000001 2 Zn 1.829527 15.476029 8.587109 0.985241 82.128885 0.16481502E+04 0.51121834E+05 15.963151 13.674826 0.104896 1.906013 0.999025 45.113672 124.057570 0.464107 0.425479 -1.119485 0.041920 0.015287 -0.073973 0.086389 -0.041149 -0.117089 0.023218 -0.008204 0.151937 -0.117610 -0.027848 0.145458 18.524630 22.962544 3.236121 5.519322 12.981322 2.390005 19.630023 -0.000001 3 Zn 18.327415 5.531619 7.441374 0.985236 82.123853 0.16480181E+04 0.51116452E+05 15.962138 13.673984 0.104955 1.906037 0.999024 45.112792 124.051526 0.464139 0.425461 -1.119503 0.039222 -0.072639 -0.025408 0.086374 -0.069588 -0.099063 0.048701 -0.054354 0.037096 -0.117619 -0.027825 0.145444 18.523402 24.382683 1.584766 5.891736 14.604510 2.916843 16.583013 -0.000001 4 Zn 7.417108 13.246336 2.737509 0.985249 82.116988 0.16477890E+04 0.51107923E+05 15.961586 13.673195 0.105069 1.906073 0.999024 45.112617 124.052111 0.464141 0.425471 -1.119489 -0.081565 0.012750 0.025421 0.086381 -0.037036 -0.078729 0.077440 0.129754 0.037104 -0.117855 -0.027522 0.145376 18.523267 14.694008 -1.840365 -0.786008 24.293110 -6.527682 16.582683 -0.000001 5 Zn 5.670247 12.628840 18.690058 0.985236 82.123857 0.16480180E+04 0.51116447E+05 15.962138 13.673983 0.104955 1.906037 0.999024 45.112794 124.051530 0.464139 0.425461 -1.119503 0.000422 0.041750 -0.075612 0.086374 -0.037872 0.056034 -0.096646 0.068547 0.183038 -0.117619 -0.027825 0.145444 18.523401 12.055590 -0.048182 0.743368 25.889463 4.843035 17.625151 -0.000001 6 Zn 10.140439 11.452163 2.661574 0.985249 82.117001 0.16477890E+04 0.51107924E+05 15.961588 13.673195 0.105068 1.906073 0.999024 45.112618 124.052116 0.464141 0.425471 -1.119489 0.041934 -0.071687 0.023753 0.086381 -0.080817 0.094379 -0.042404 -0.041983 0.050580 -0.117855 -0.027522 0.145376 18.523270 22.960678 3.162135 -5.562758 15.896646 -4.074036 16.712486 -0.000001 7 Zn 1.705549 15.432220 11.846591 0.985209 82.135090 0.16482713E+04 0.51125358E+05 15.962720 13.674429 0.104988 1.906044 0.999024 45.111797 124.042846 0.464170 0.425423 -1.119548 0.039239 0.014292 0.075639 0.086401 -0.051008 0.110004 -0.020313 -0.005793 0.182972 -0.117897 -0.027590 0.145486 18.524216 24.384101 4.310285 -4.318981 13.562599 -2.315454 17.625947 -0.000001 8 Zn 15.728085 7.501153 7.517309 0.985241 82.128885 0.16481500E+04 0.51121827E+05 15.963151 13.674825 0.104895 1.906013 0.999025 45.113675 124.057581 0.464107 0.425479 -1.119485 -0.081579 0.015621 -0.023747 0.086389 -0.049668 0.071677 -0.074551 0.134271 0.050558 -0.117610 -0.027848 0.145457 18.524632 14.695712 0.239133 1.986949 24.164964 6.602070 16.713221 -0.000001 9 Zn 13.981124 21.625144 0.075934 0.985240 82.128882 0.16481510E+04 0.51121865E+05 15.963152 13.674830 0.104895 1.906013 0.999025 45.113677 124.057591 0.464107 0.425479 -1.119485 0.000439 -0.086372 0.001655 0.086389 0.067471 0.004974 -0.005853 -0.109558 -0.351065 -0.117610 -0.027848 0.145457 18.524626 12.056315 0.668040 -0.329955 15.497986 1.156725 28.019578 -0.000001 10 Zn -6.481464 8.332493 9.109082 0.985209 82.135206 0.16482739E+04 0.51125459E+05 15.962738 13.674443 0.104987 1.906044 0.999024 45.111808 124.042903 0.464170 0.425423 -1.119547 0.041942 0.056448 0.050196 0.086401 0.122163 0.022981 0.019608 -0.081950 -0.069130 -0.117897 -0.027589 0.145486 18.524243 22.961886 -6.398338 0.042835 20.037681 1.683967 12.573161 -0.000001 11 Zn 10.016439 14.296848 1.069801 0.985249 82.117004 0.16477887E+04 0.51107911E+05 15.961587 13.673192 0.105069 1.906073 0.999024 45.112620 124.052114 0.464141 0.425471 -1.119489 0.039209 0.058340 -0.050207 0.086381 0.120748 -0.010635 -0.027944 -0.089818 -0.069260 -0.117855 -0.027522 0.145376 18.523271 24.383299 -5.895598 -1.573243 18.614102 -0.601647 12.572411 -0.000001 12 Zn -0.893804 14.513197 10.102949 0.985236 82.123844 0.16480183E+04 0.51116460E+05 15.962137 13.673984 0.104955 1.906037 0.999024 45.112796 124.051542 0.464139 0.425461 -1.119503 -0.081559 -0.028387 -0.001649 0.086374 0.086882 0.007387 -0.002460 0.000358 -0.351088 -0.117618 -0.027825 0.145444 18.523397 14.694871 1.600984 -1.200733 12.857740 -0.074551 28.017581 -0.000001 13 Zn 1.514674 -10.746634 18.765992 0.985241 82.128875 0.16481501E+04 0.51121831E+05 15.963149 13.674826 0.104896 1.906013 0.999025 45.113672 124.057566 0.464107 0.425479 -1.119485 0.000440 0.044618 -0.073973 0.086389 -0.029427 0.060919 -0.102653 0.058109 0.151937 -0.117610 -0.027848 0.145457 18.524627 12.056312 -0.619768 0.413567 23.887549 6.000333 19.630021 -0.000001 14 Zn 5.984986 3.722561 11.770657 0.985210 82.135160 0.16482726E+04 0.51125407E+05 15.962730 13.674436 0.104987 1.906044 0.999024 45.111800 124.042863 0.464170 0.425423 -1.119548 0.041942 0.015248 0.073983 0.086401 -0.041178 0.117287 -0.022905 -0.008313 0.151780 -0.117897 -0.027589 0.145486 18.524232 22.961864 3.236213 -5.519733 12.980892 -2.390180 19.629940 -0.000001 15 Zn -2.450011 -6.221827 12.916392 0.985249 82.116970 0.16477886E+04 0.51107908E+05 15.961584 13.673192 0.105069 1.906073 0.999024 45.112617 124.052107 0.464141 0.425471 -1.119489 0.039209 -0.072650 0.025421 0.086381 -0.069584 0.099254 -0.048414 -0.054363 0.037104 -0.117854 -0.027522 0.145376 18.523264 24.383285 1.585269 -5.892363 14.603823 -2.916931 16.582683 -0.000001 16 Zn 11.572646 1.492978 17.620257 0.985236 82.123831 0.16480178E+04 0.51116439E+05 15.962135 13.673982 0.104956 1.906037 0.999024 45.112791 124.051521 0.464139 0.425461 -1.119503 -0.081559 0.012766 -0.025409 0.086374 -0.037043 0.078936 -0.077165 0.129753 0.037096 -0.117619 -0.027825 0.145444 18.523396 14.694871 -1.840346 0.786143 24.292304 6.527057 16.583013 -0.000001 17 Zn 9.825572 0.875181 1.667708 0.985209 82.135088 0.16482714E+04 0.51125363E+05 15.962720 13.674430 0.104988 1.906044 0.999024 45.111797 124.042849 0.464170 0.425423 -1.119548 0.000396 0.041759 0.075639 0.086401 -0.037852 -0.055819 0.096942 0.068626 0.182972 -0.117897 -0.027589 0.145486 18.524215 12.055806 -0.048373 -0.743391 25.890893 -4.843787 17.625948 -0.000001 18 Zn -10.636923 -0.301193 17.696192 0.985241 82.128881 0.16481501E+04 0.51121831E+05 15.963151 13.674826 0.104895 1.906013 0.999025 45.113674 124.057579 0.464107 0.425479 -1.119485 0.041920 -0.071706 -0.023747 0.086389 -0.080828 -0.094180 0.042728 -0.041997 0.050558 -0.117610 -0.027848 0.145457 18.524629 22.962542 3.161865 5.562191 15.898126 4.073977 16.713220 -0.000001 19 Zn 5.860965 3.678690 8.511175 0.985236 82.123862 0.16480179E+04 0.51116442E+05 15.962139 13.673982 0.104955 1.906037 0.999024 45.112793 124.051529 0.464139 0.425461 -1.119503 0.039222 0.014315 -0.075612 0.086374 -0.050998 -0.109797 0.020614 -0.005707 0.183038 -0.117619 -0.027825 0.145444 18.523404 24.382691 4.310054 4.318276 13.562370 2.315179 17.625151 -0.000001 20 Zn -5.049342 -4.252294 12.840457 0.985249 82.116990 0.16477884E+04 0.51107899E+05 15.961585 13.673191 0.105069 1.906073 0.999024 45.112617 124.052102 0.464141 0.425471 -1.119489 -0.081565 0.015640 0.023752 0.086381 -0.049664 -0.071439 0.074847 0.134246 0.050580 -0.117855 -0.027522 0.145376 18.523269 14.694009 0.239459 -1.986808 24.163316 -6.602624 16.712481 -0.000001 21 Zn -6.796203 9.871837 20.281832 0.985236 82.123874 0.16480186E+04 0.51116473E+05 15.962141 13.673986 0.104955 1.906037 0.999024 45.112797 124.051547 0.464139 0.425461 -1.119503 0.000422 -0.086357 -0.001649 0.086374 0.067463 -0.004782 0.006145 -0.109495 -0.351088 -0.117618 -0.027825 0.145444 18.523405 12.055591 0.667871 0.329951 15.497022 -1.156914 28.017600 -0.000001 22 Zn -2.326011 -3.420985 11.248684 0.985249 82.116991 0.16477891E+04 0.51107926E+05 15.961587 13.673195 0.105068 1.906072 0.999024 45.112619 124.052121 0.464141 0.425471 -1.119488 0.041934 0.056413 -0.050207 0.086381 0.122143 -0.022801 -0.019342 -0.081930 -0.069260 -0.117855 -0.027521 0.145376 18.523268 22.960683 -6.398551 -0.042833 20.036708 -1.683817 12.572413 -0.000001 23 Zn -10.760901 2.543521 19.287965 0.985209 82.135158 0.16482730E+04 0.51125424E+05 15.962731 13.674438 0.104987 1.906044 0.999024 45.111804 124.042882 0.464170 0.425423 -1.119547 0.039239 0.058359 0.050196 0.086401 0.120770 0.010826 0.028203 -0.089827 -0.069130 -0.117897 -0.027589 0.145486 18.524231 24.384135 -5.895487 1.573383 18.615394 0.601700 12.573165 -0.000001 24 Zn 3.261635 2.759701 10.254817 0.985240 82.128866 0.16481505E+04 0.51121846E+05 15.963149 13.674828 0.104895 1.906013 0.999025 45.113677 124.057592 0.464107 0.425479 -1.119485 -0.081579 -0.028376 0.001655 0.086389 0.086909 -0.007176 0.002739 0.000397 -0.351065 -0.117610 -0.027848 0.145457 18.524625 14.695712 1.601193 1.200555 12.858597 0.074485 28.019564 -0.000001 25 Zn 24.788788 0.000000 0.000000 0.949314 80.276848 0.18431651E+04 0.58748809E+05 15.697093 14.404827 -0.038798 1.863362 0.998448 45.922702 127.708771 0.455185 0.422166 -1.122493 0.002618 0.000012 0.000006 0.002618 0.000088 0.000116 0.000186 0.120143 -0.119694 -0.040227 -0.039793 0.080021 17.701072 13.082227 0.000030 -0.000392 20.011089 -0.000432 20.009901 0.000001 26 Zn 0.048173 17.494473 10.178883 0.949314 80.276856 0.18431653E+04 0.58748815E+05 15.697094 14.404828 -0.038798 1.863362 0.998448 45.922699 127.708759 0.455185 0.422166 -1.122493 -0.000873 0.002468 0.000014 0.002618 -0.037711 0.000134 0.000190 -0.093510 -0.119716 -0.040227 -0.039793 0.080021 17.701075 19.240988 2.177073 -0.000622 13.851796 -0.000406 20.010442 0.000001 27 Zn -8.262839 5.944779 10.061215 0.949314 80.276877 0.18431651E+04 0.58748810E+05 15.697097 14.404827 -0.038798 1.863362 0.998448 45.922703 127.708775 0.455185 0.422166 -1.122493 -0.000861 -0.001231 0.002144 0.002618 0.018962 -0.032571 -0.046084 -0.013438 0.120660 -0.040227 -0.039794 0.080021 17.701081 19.241221 -1.088989 1.885675 18.470955 2.666119 15.391066 0.000001 28 Zn 8.359050 11.821434 0.117668 0.949338 80.280332 0.18434019E+04 0.58758061E+05 15.697466 14.405738 -0.039026 1.863300 0.998448 45.922658 127.709202 0.455173 0.422165 -1.122497 -0.000872 -0.001233 -0.002136 0.002616 0.018968 0.032854 0.046462 -0.013412 0.120711 -0.040238 -0.040237 0.080475 17.700903 19.240289 -1.088542 -1.885382 18.470583 -2.666324 15.391836 0.000001 29 Zn 12.322338 0.000000 0.000000 0.949314 80.276843 0.18431651E+04 0.58748809E+05 15.697092 14.404827 -0.038798 1.863362 0.998448 45.922700 127.708762 0.455185 0.422166 -1.122493 0.002618 -0.000001 0.000014 0.002618 0.000057 0.000134 0.000190 0.120136 -0.119716 -0.040227 -0.039794 0.080021 17.701072 13.082222 -0.000357 -0.000176 20.010567 -0.000726 20.010427 0.000001 30 Zn 4.203611 5.740975 10.178883 0.949314 80.276885 0.18431652E+04 0.58748813E+05 15.697098 14.404828 -0.038798 1.863362 0.998448 45.922702 127.708771 0.455185 0.422166 -1.122493 -0.000861 0.002472 0.000006 0.002618 -0.037689 0.000136 0.000171 -0.093555 -0.119694 -0.040227 -0.039793 0.080021 17.701082 19.241225 2.177541 -0.000275 13.852109 -0.000516 20.009914 0.000001 31 Zn -4.107400 -5.808717 10.296551 0.949338 80.280332 0.18434018E+04 0.58758058E+05 15.697465 14.405738 -0.039026 1.863300 0.998448 45.922659 127.709204 0.455173 0.422165 -1.122497 -0.000872 -0.001233 -0.002136 0.002616 0.018968 0.032854 0.046462 -0.013412 0.120711 -0.040238 -0.040237 0.080475 17.700903 19.240291 -1.088539 -1.885385 18.470578 -2.666323 15.391838 0.000001 32 Zn -12.418277 0.068126 20.240098 0.949314 80.276864 0.18431655E+04 0.58748823E+05 15.697096 14.404829 -0.038798 1.863362 0.998448 45.922702 127.708771 0.455185 0.422166 -1.122493 -0.000873 -0.001222 0.002144 0.002618 0.018971 -0.032591 -0.046070 -0.013385 0.120660 -0.040227 -0.039794 0.080021 17.701076 19.240993 -1.089063 1.885096 18.471174 2.666533 15.391062 0.000001 33 H -0.071450 -0.947292 4.193700 0.108777 0.981396 0.71191032E+01 0.69001731E+02 1.722557 1.629551 -1.259095 2.281463 0.993647 3.804396 11.164133 0.451783 1.398756 -0.682079 -0.027363 -0.010491 -0.025356 0.038752 0.007838 0.011179 0.000647 -0.009086 0.008629 -0.015676 0.002417 0.013259 1.762012 1.753040 0.242697 0.430431 1.620358 0.103386 1.912639 0.000000 34 H 0.302550 -2.382378 5.922074 0.100013 1.055957 0.72399131E+01 0.70061720E+02 1.771501 1.611561 -1.193519 2.303863 0.994382 3.763811 10.829557 0.470508 1.345214 -0.692766 -0.015007 -0.030414 0.004225 0.034177 0.007941 0.007045 -0.005862 -0.017586 0.005195 -0.016840 0.004687 0.012153 1.889499 1.651712 0.517143 0.062374 2.569032 -0.088564 1.447752 -0.000000 35 H 2.549858 0.263352 7.805167 0.107514 1.199342 0.88364311E+01 0.87875440E+02 1.776995 1.671020 -1.056853 2.366397 0.997644 3.470724 9.404527 0.519754 1.184998 -0.731387 0.014702 0.004381 0.033031 0.036419 0.005185 0.009939 -0.009810 -0.007943 0.034828 -0.018395 -0.000020 0.018415 1.812172 1.617109 0.252097 0.414929 1.780490 0.248661 2.038917 -0.000000 36 H 1.617358 -1.778232 7.615840 0.097430 1.125392 0.78316693E+01 0.75523364E+02 1.701978 1.568510 -0.905709 2.435681 0.998655 3.370093 8.974995 0.539172 1.178017 -0.732904 0.003482 -0.021530 0.026256 0.034133 0.008505 0.012642 -0.003683 -0.005331 0.025068 -0.018890 0.003316 0.015574 1.784008 1.329448 -0.057350 0.128243 2.160916 -0.591336 1.861661 0.000000 37 H 3.819775 4.580390 5.494561 0.119606 0.995355 0.70598976E+01 0.68113309E+02 1.727044 1.613145 -1.239752 2.295001 0.995025 3.695732 10.731598 0.459296 1.382229 -0.685834 0.021308 0.011782 0.025906 0.035553 0.009532 0.003040 -0.000300 -0.002297 0.014307 -0.012347 0.004114 0.008233 1.793773 1.678078 0.257682 0.394682 1.613670 0.177600 2.089571 -0.000000 38 H 1.451119 3.258086 1.746696 0.116682 1.036274 0.73735483E+01 0.71447032E+02 1.739198 1.623769 -0.982391 2.419108 0.997423 3.536215 10.072681 0.471406 1.340920 -0.695599 -0.014645 -0.005185 -0.032927 0.036408 0.005221 0.007775 -0.001993 -0.007824 0.029223 -0.014007 0.001434 0.012573 1.805475 1.646581 0.215951 0.431856 1.644345 0.205743 2.125497 0.000000 39 H 2.579756 5.153925 1.732446 0.108798 1.099450 0.77381633E+01 0.74670520E+02 1.708628 1.588102 -0.739004 2.524116 0.999838 3.297946 8.891326 0.519331 1.222223 -0.723534 -0.001847 0.018279 -0.030372 0.035496 0.010999 0.007295 -0.006075 -0.015572 0.022999 -0.020388 0.008180 0.012207 1.775692 1.426126 0.056882 0.021895 1.812595 -0.526746 2.088355 0.000000 40 H 3.796496 5.820366 3.631825 0.095800 1.031997 0.70592003E+01 0.67701229E+02 1.728700 1.580413 -0.980260 2.399477 0.997282 3.673049 10.429440 0.481336 1.326835 -0.697015 0.021758 0.028273 -0.000917 0.035688 0.011198 0.008797 -0.007719 -0.001156 0.011741 -0.019111 0.009048 0.010063 1.836006 1.847288 0.583742 -0.070700 2.221448 -0.067278 1.439282 0.000000 41 H -0.869221 17.247139 5.985183 0.108786 0.981383 0.71190432E+01 0.69001224E+02 1.722566 1.629563 -1.259003 2.281497 0.993647 3.804405 11.164282 0.451772 1.398788 -0.682072 -0.000781 -0.029293 0.025357 0.038752 0.008946 0.003146 -0.010722 -0.002770 0.008615 -0.015666 0.002455 0.013211 1.762022 1.482583 0.147073 0.046001 1.890842 -0.440260 1.912640 0.000000 42 H -2.346923 17.121361 4.256809 0.100002 1.056060 0.72406044E+01 0.70068420E+02 1.771429 1.611493 -1.193606 2.303814 0.994380 3.763765 10.828586 0.470593 1.344972 -0.692813 -0.023673 -0.024287 -0.004233 0.034179 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1.691379 15.935684 -0.000002 695 O 22.439629 -0.419571 3.031271 -0.550404 37.230074 0.54627302E+03 0.13178778E+05 8.880028 7.221644 0.431398 2.194824 0.996630 27.518200 72.357871 0.709164 0.358009 -1.140281 0.029957 -0.019345 0.019658 0.040720 0.007799 -0.019802 -0.004251 -0.027384 -0.236258 -0.082439 0.026627 0.055811 10.323375 6.749409 2.879345 -1.531297 14.829209 -4.341653 9.391506 -0.000001 696 O 20.718448 -4.717538 8.639022 -0.520932 30.336828 0.43348951E+03 0.99016779E+04 7.717576 6.416049 0.491488 2.235438 0.995936 26.334844 68.078887 0.752988 0.356113 -1.138193 0.005159 0.014887 -0.006619 0.017089 -0.003484 -0.048154 0.000941 -0.054822 -0.167930 -0.083548 0.027703 0.055845 8.910067 9.210213 3.135913 -2.961024 8.718524 -3.919827 8.801463 -0.000001 697 O -2.763168 14.206933 1.045575 -0.586035 33.611252 0.54576734E+03 0.13162421E+05 8.192632 7.212460 0.529467 2.220349 0.996534 27.816059 73.109402 0.710538 0.357430 -1.140839 0.010524 -0.000947 0.014364 0.017831 -0.032806 -0.041817 -0.071006 0.031403 -0.050459 -0.104964 0.044590 0.060375 8.645155 6.025727 -1.043921 0.901437 8.621597 -2.320410 11.288142 -0.000000 698 O -1.231909 14.026231 8.174457 -0.539733 32.521672 0.45844403E+03 0.10591329E+05 8.043295 6.542221 0.492755 2.215265 0.997974 26.977367 69.536784 0.757263 0.350103 -1.146059 -0.022767 0.022506 -0.023980 0.039998 -0.030853 -0.056642 -0.024058 -0.032380 0.065153 -0.081802 0.022564 0.059238 9.303835 6.381297 0.606076 -1.784869 5.595944 -0.025494 15.934264 -0.000002 699 O 0.435601 15.139748 7.147612 -0.550436 37.230372 0.54628599E+03 0.13179130E+05 8.879910 7.221639 0.431395 2.194815 0.996626 27.519220 72.359947 0.709180 0.358000 -1.140292 -0.028233 0.021792 -0.019654 0.040722 0.014664 -0.002502 0.020236 0.011480 -0.236252 -0.082481 0.026656 0.055824 10.323100 12.121462 4.778537 3.582514 9.456783 2.890668 9.391057 -0.000001 700 O -3.042920 12.084256 1.539861 -0.520972 30.355014 0.43379053E+03 0.99101132E+04 7.720536 6.418265 0.491248 2.235344 0.995933 26.336063 68.083798 0.752872 0.356112 -1.138212 0.012312 0.009786 0.006579 0.017048 0.014504 -0.016813 0.045246 0.047047 -0.167886 -0.083635 0.027809 0.055826 8.913765 6.805002 2.285785 2.710246 11.131002 4.100369 8.805292 -0.000001 701 O 1.681228 4.188575 10.458599 -0.586044 33.614959 0.54583858E+03 0.13164636E+05 8.193482 7.213124 0.529352 2.220313 0.996529 27.816830 73.114020 0.710473 0.357449 -1.140818 -0.014804 0.003966 -0.009129 0.017839 -0.032487 0.007897 -0.000687 -0.151467 0.134225 -0.105163 0.044792 0.060371 8.646128 8.488202 -2.587233 0.787543 9.574093 -2.482195 7.876089 -0.000000 702 O -4.564625 7.703093 9.103993 -0.539709 32.521260 0.45843243E+03 0.10590833E+05 8.042797 6.541789 0.492898 2.215325 0.997975 26.975874 69.528733 0.757360 0.350065 -1.146107 0.016573 -0.018111 0.031577 0.039997 -0.043957 -0.041138 -0.002150 -0.080156 0.038871 -0.081864 0.022627 0.059237 9.303316 11.773965 -4.831065 -0.847445 10.588256 1.300019 5.547726 -0.000002 703 O -4.806986 5.581815 8.385364 -0.550414 37.233650 0.54633672E+03 0.13180782E+05 8.880878 7.222300 0.431474 2.194851 0.996630 27.518899 72.362475 0.709093 0.358032 -1.140255 0.015199 -0.012566 0.035624 0.040718 0.066366 -0.005199 0.016402 -0.015114 0.082647 -0.082569 0.026670 0.055899 10.324391 15.388607 4.050188 2.670907 8.855986 1.600993 6.728580 -0.000001 704 O 2.371538 6.020936 9.461475 -0.520935 30.369109 0.43401762E+03 0.99162570E+04 7.722309 6.419551 0.491364 2.235392 0.995932 26.334568 68.075552 0.752892 0.356068 -1.138286 -0.014114 -0.008523 -0.004392 0.017063 0.051421 -0.016877 0.045148 0.021137 0.066813 -0.083668 0.027668 0.056000 8.916046 14.454269 3.070858 -0.863825 6.200701 -0.954108 6.093168 -0.000001 705 O 22.859979 0.000000 0.000000 -1.034636 57.626903 0.13677749E+04 0.41391212E+05 11.325210 10.944242 -0.228885 1.835361 0.998443 38.830159 113.306211 0.616346 0.328389 -1.168453 0.036257 0.000023 0.000031 0.036257 0.000034 0.000071 0.000164 -0.028584 0.028974 -0.019122 0.009370 0.009752 11.946790 9.255608 0.000016 -0.000111 13.292489 -0.000237 13.292273 0.000000 706 O 0.691102 15.675971 10.178883 -1.034636 57.626906 0.13677748E+04 0.41391207E+05 11.325211 10.944242 -0.228885 1.835361 0.998443 38.830157 113.306206 0.616346 0.328389 -1.168453 -0.012072 0.034188 0.000036 0.036257 0.009019 0.000135 0.000117 0.022180 0.028963 -0.019122 0.009370 0.009752 11.946793 12.844062 1.268596 -0.000186 9.704078 -0.000107 13.292238 0.000000 707 O -7.619910 6.854015 8.486338 -1.034636 57.626907 0.13677745E+04 0.41391198E+05 11.325210 10.944240 -0.228885 1.835361 0.998443 38.830159 113.306212 0.616346 0.328389 -1.168453 -0.012063 -0.017069 0.029626 0.036257 -0.004391 0.007868 0.011138 0.003109 -0.028268 -0.019121 0.009370 0.009752 11.946793 12.843958 -0.634487 1.098616 12.395432 1.553592 10.600988 0.000000 708 O 9.002001 12.730700 1.692545 -1.034680 57.618452 0.13675278E+04 0.41382494E+05 11.324790 10.943811 -0.228905 1.835351 0.998443 38.831556 113.314211 0.616302 0.328422 -1.168406 -0.012088 -0.017095 -0.029609 0.036263 -0.004437 -0.007685 -0.010868 0.003138 -0.028236 -0.018824 0.009412 0.009412 11.946415 12.843481 -0.634341 -1.098697 12.394945 -1.553788 10.600817 0.000000 709 O 10.393529 0.000000 0.000000 -1.034636 57.626899 0.13677746E+04 0.41391201E+05 11.325210 10.944241 -0.228885 1.835361 0.998443 38.830157 113.306207 0.616346 0.328389 -1.168453 0.036257 0.000015 0.000036 0.036257 0.000045 0.000066 0.000166 -0.028588 0.028963 -0.019122 0.009370 0.009752 11.946792 9.255606 -0.000102 -0.000039 13.292531 -0.000211 13.292237 0.000000 710 O 4.846540 3.922473 10.178883 -1.034636 57.626909 0.13677748E+04 0.41391206E+05 11.325211 10.944241 -0.228885 1.835361 0.998443 38.830158 113.306209 0.616346 0.328389 -1.168453 -0.012063 0.034191 0.000031 0.036257 0.009010 0.000131 0.000122 0.022190 0.028974 -0.019122 0.009370 0.009752 11.946793 12.843956 1.268674 -0.000186 9.704149 -0.000185 13.292274 0.000000 711 O -3.464449 -4.899451 11.871428 -1.034680 57.618446 0.13675275E+04 0.41382481E+05 11.324789 10.943809 -0.228905 1.835351 0.998443 38.831556 113.314211 0.616302 0.328422 -1.168406 -0.012088 -0.017095 -0.029609 0.036263 -0.004437 -0.007685 -0.010868 0.003138 -0.028236 -0.018824 0.009412 0.009412 11.946414 12.843483 -0.634340 -1.098696 12.394941 -1.553789 10.600817 0.000000 712 O -11.775348 0.977362 18.665221 -1.034636 57.626900 0.13677745E+04 0.41391198E+05 11.325209 10.944240 -0.228885 1.835361 0.998443 38.830158 113.306208 0.616346 0.328389 -1.168453 -0.012072 -0.017063 0.029626 0.036257 -0.004393 0.007878 0.011131 0.003103 -0.028268 -0.019121 0.009370 0.009752 11.946791 12.844062 -0.634448 1.098547 12.395322 1.553644 10.600989 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000235 The total net atomic charge of the unit cell is 0.000029 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= 822046 The rms potential error without charges in kcal/mol is= 7.50776 The rms potential error with partial charges in kcal/mol is= 1.76078 The RRMSE value at monopole order= 0.23453 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.74842 The RRMSE value at monopole order with cloud penetration is= 0.23288 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34683 The RRMSE value at dipole order= 0.04620 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.34174 The RRMSE value at dipole order with cloud penetration= 0.04552 ****************************************************** 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.