1200 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 32.153900 0.000000 0.000000 }, { 16.076950 27.846094 0.000000 }, { 16.076950 9.282031 26.253549 }] Zn 22.021241 16.099683 4.140972 0.653104 Zn 38.067967 18.592837 25.557042 0.653105 Zn 26.239833 30.293023 9.010481 0.653106 Zn 42.286559 9.270707 13.798603 0.653104 Zn 29.221786 13.427943 25.557042 0.653106 Zn 35.086014 28.571392 4.140972 0.653104 Zn 19.039289 14.435601 13.798603 0.653104 Zn 45.268511 17.821314 9.010481 0.653105 Zn 35.135853 31.985880 13.798603 0.653105 Zn 24.953356 7.577850 9.010481 0.653104 Zn 29.171947 23.671407 25.557042 0.653104 Zn 39.354444 11.021113 4.140972 0.653106 Zn 39.354444 26.107012 22.112577 0.653104 Zn 29.171947 13.456718 0.696507 0.653105 Zn 24.953356 29.550275 17.243068 0.653106 Zn 35.135853 5.142245 12.454946 0.653104 Zn 38.067967 18.535288 0.696507 0.653106 Zn 22.021241 21.028442 22.112577 0.653104 Zn 42.286559 27.857418 12.454946 0.653104 Zn 26.239833 6.835102 17.243068 0.653105 Zn 19.039289 22.692524 12.454946 0.653105 Zn 45.268511 19.306811 17.243068 0.653104 Zn 29.221786 23.700182 0.696507 0.653104 Zn 35.086014 8.556733 22.112577 0.653106 Zn 42.286559 21.028442 22.112577 0.653105 Zn 26.239833 18.535288 0.696507 0.653106 Zn 38.067967 6.835102 17.243068 0.653107 Zn 22.021241 27.857418 12.454946 0.653105 Zn 35.086014 23.700182 0.696507 0.653107 Zn 29.221786 8.556733 22.112577 0.653105 Zn 45.268511 22.692524 12.454946 0.653105 Zn 19.039289 19.306811 17.243068 0.653106 Zn 29.171947 5.142245 12.454946 0.653106 Zn 39.354444 29.550275 17.243068 0.653105 Zn 35.135853 13.456718 0.696507 0.653105 Zn 24.953356 26.107012 22.112577 0.653107 Zn 24.953356 11.021113 4.140972 0.653105 Zn 35.135853 23.671407 25.557042 0.653106 Zn 39.354444 7.577850 9.010481 0.653107 Zn 29.171947 31.985880 13.798603 0.653105 Zn 26.239833 18.592837 25.557042 0.653107 Zn 42.286559 16.099683 4.140972 0.653105 Zn 22.021241 9.270707 13.798603 0.653105 Zn 38.067967 30.293023 9.010481 0.653106 Zn 45.268511 14.435601 13.798603 0.653106 Zn 19.039289 17.821314 9.010481 0.653105 Zn 35.086014 13.427943 25.557042 0.653105 Zn 29.221786 28.571392 4.140972 0.653107 H 18.671770 12.042507 5.833539 0.086130 H 24.414456 16.431052 6.219466 0.129049 H 22.732807 19.180389 4.245199 0.116916 H 18.144446 19.791147 2.924645 0.093641 H 18.266631 9.283888 3.386708 0.086131 H 36.562200 18.773836 22.753951 0.129048 H 39.761513 16.900722 23.489050 0.116915 H 25.115411 5.184943 1.134153 0.093641 H 13.887269 6.287648 7.624031 0.086131 H 27.745600 27.710576 10.115492 0.129048 H 24.546287 27.779263 8.104471 0.116916 H 7.038489 2.797604 4.510360 0.093640 H 13.482130 9.514082 9.409272 0.086130 H 39.893344 11.340786 13.418189 0.129049 H 41.574993 10.395875 16.668378 0.116915 H 14.009454 9.354431 17.684391 0.093641 H 14.983717 7.384784 3.386708 0.086131 H 30.131420 14.641476 22.753951 0.129048 H 26.909599 12.807347 23.489050 0.116916 H 8.009536 3.503039 1.134153 0.093640 H 17.170183 5.654613 5.833539 0.086130 H 34.176380 26.333123 6.219466 0.129049 H 37.398201 26.414805 4.245199 0.116915 H 24.144364 2.236970 2.924645 0.093641 H 17.575322 11.413186 9.409272 0.086130 H 22.028637 15.473146 13.418189 0.129049 H 20.369496 14.489251 16.668378 0.116916 H 17.173398 11.036335 17.684391 0.093641 H 14.578578 12.675542 7.624031 0.086131 H 42.279163 17.808505 10.115492 0.129048 H 43.938304 20.544848 8.104471 0.116915 H 14.980502 20.351782 4.510360 0.093641 H 17.173398 6.918826 9.409272 0.086131 H 34.539719 28.878256 13.418189 0.129048 H 34.517212 30.807062 16.668378 0.116915 H 17.047998 7.455327 17.684391 0.093641 H 19.765002 8.882904 7.624031 0.086130 H 26.436937 10.173106 10.115492 0.129049 H 27.977108 7.368076 8.104471 0.116916 H 26.211859 4.696708 4.510360 0.093641 H 14.980502 11.177422 3.386708 0.086130 H 29.768081 22.276875 22.753951 0.129049 H 29.790588 25.984118 23.489050 0.116915 H 15.105902 19.158113 1.134153 0.093641 H 12.388898 10.148973 5.833539 0.086130 H 37.870863 12.928013 6.219466 0.129048 H 36.330692 10.096994 4.245199 0.116916 H 5.942041 5.817977 2.924645 0.093640 H 44.542798 26.979152 20.420010 0.086130 H 37.870863 24.200112 20.034083 0.129049 H 36.330692 27.031131 22.008350 0.116916 H 38.095941 31.310148 23.328904 0.093641 H 47.134402 25.950703 22.866841 0.086131 H 29.768081 14.851250 3.499598 0.129048 H 29.790588 11.144007 2.764499 0.116915 H 47.259802 17.970012 25.119396 0.093641 H 51.918902 28.245221 18.629518 0.086130 H 26.436937 26.955019 16.138057 0.129048 H 27.977108 29.760049 18.149078 0.116916 H 58.365759 32.431417 21.743189 0.093640 H 49.327298 30.209299 16.844277 0.086130 H 34.539719 8.249869 12.835360 0.129048 H 34.517212 6.321063 9.585171 0.116915 H 49.201898 29.672798 8.569158 0.093641 H 50.420531 27.844237 22.866841 0.086131 H 36.562200 18.354289 3.499598 0.129048 H 39.761513 20.227403 2.764499 0.116916 H 57.269311 31.943182 25.119396 0.093640 H 50.825670 25.085618 20.420010 0.086130 H 24.414456 20.697073 20.034083 0.129048 H 22.732807 17.947736 22.008350 0.116915 H 50.298346 17.336978 23.328904 0.093641 H 45.636030 27.614043 16.844277 0.086130 H 39.893344 25.787339 12.835360 0.129049 H 41.574993 26.732250 9.585171 0.116916 H 46.163354 27.773694 8.569158 0.093641 H 46.041169 30.840477 18.629518 0.086131 H 27.745600 9.417549 16.138057 0.129048 H 24.546287 9.348862 18.149078 0.116915 H 39.192389 34.330521 21.743189 0.093641 H 49.729222 25.714939 16.844277 0.086131 H 22.028637 21.654979 12.835360 0.129048 H 20.369496 22.638874 9.585171 0.116915 H 49.327298 26.091790 8.569158 0.093641 H 46.732478 24.452583 18.629518 0.086130 H 42.279163 19.319620 16.138057 0.129049 H 43.938304 16.583277 18.149078 0.116916 H 47.134402 16.776343 21.743189 0.093641 H 47.137617 29.743341 22.866841 0.086130 H 30.131420 22.486649 3.499598 0.129049 H 26.909599 24.320778 2.764499 0.116915 H 40.163436 33.625086 25.119396 0.093641 H 49.324083 31.473512 20.420010 0.086131 H 34.176380 10.795002 20.034083 0.129048 H 37.398201 10.713320 22.008350 0.116916 H 56.298264 34.891155 23.328904 0.093640 H 45.636030 25.085618 20.420010 0.086127 H 39.893344 20.697073 20.034083 0.129049 H 41.574993 17.947736 22.008350 0.116916 H 46.163354 17.336978 23.328904 0.093638 H 46.041169 27.844237 22.866841 0.086127 H 27.745600 18.354289 3.499598 0.129048 H 24.546287 20.227403 2.764499 0.116916 H 39.192389 31.943182 25.119396 0.093638 H 50.420531 30.840477 18.629518 0.086127 H 36.562200 9.417549 16.138057 0.129049 H 39.761513 9.348862 18.149078 0.116916 H 57.269311 34.330521 21.743189 0.093636 H 50.825670 27.614043 16.844277 0.086127 H 24.414456 25.787339 12.835360 0.129049 H 22.732807 26.732250 9.585171 0.116916 H 50.298346 27.773694 8.569158 0.093637 H 49.324083 29.743341 22.866841 0.086127 H 34.176380 22.486649 3.499598 0.129049 H 37.398201 24.320778 2.764499 0.116916 H 56.298264 33.625086 25.119396 0.093636 H 47.137617 31.473512 20.420010 0.086127 H 30.131420 10.795002 20.034083 0.129049 H 26.909599 10.713320 22.008350 0.116916 H 40.163436 34.891155 23.328904 0.093637 H 46.732478 25.714939 16.844277 0.086127 H 42.279163 21.654979 12.835360 0.129049 H 43.938304 22.638874 9.585171 0.116916 H 47.134402 26.091790 8.569158 0.093638 H 49.729222 24.452583 18.629518 0.086127 H 22.028637 19.319620 16.138057 0.129048 H 20.369496 16.583277 18.149078 0.116916 H 49.327298 16.776343 21.743189 0.093637 H 47.134402 30.209299 16.844277 0.086127 H 29.768081 8.249869 12.835360 0.129049 H 29.790588 6.321063 9.585171 0.116916 H 47.259802 29.672798 8.569158 0.093637 H 44.542798 28.245221 18.629518 0.086127 H 37.870863 26.955019 16.138057 0.129049 H 36.330692 29.760049 18.149078 0.116916 H 38.095941 32.431417 21.743189 0.093638 H 49.327298 25.950703 22.866841 0.086127 H 34.539719 14.851250 3.499598 0.129049 H 34.517212 11.144007 2.764499 0.116916 H 49.201898 17.970012 25.119396 0.093637 H 51.918902 26.979152 20.420010 0.086127 H 26.436937 24.200112 20.034083 0.129049 H 27.977108 27.031131 22.008350 0.116916 H 58.365759 31.310148 23.328904 0.093636 H 19.765002 10.148973 5.833539 0.086127 H 26.436937 12.928013 6.219466 0.129049 H 27.977108 10.096994 4.245199 0.116916 H 26.211859 5.817977 2.924645 0.093638 H 17.173398 11.177422 3.386708 0.086127 H 34.539719 22.276875 22.753951 0.129049 H 34.517212 25.984118 23.489050 0.116916 H 17.047998 19.158113 1.134153 0.093637 H 12.388898 8.882904 7.624031 0.086127 H 37.870863 10.173106 10.115492 0.129049 H 36.330692 7.368076 8.104471 0.116916 H 5.942041 4.696708 4.510360 0.093636 H 14.980502 6.918826 9.409272 0.086127 H 29.768081 28.878256 13.418189 0.129049 H 29.790588 30.807062 16.668378 0.116916 H 15.105902 7.455327 17.684391 0.093637 H 13.887269 9.283888 3.386708 0.086127 H 27.745600 18.773836 22.753951 0.129049 H 24.546287 16.900722 23.489050 0.116916 H 7.038489 5.184943 1.134153 0.093636 H 13.482130 12.042507 5.833539 0.086127 H 39.893344 16.431052 6.219466 0.129049 H 41.574993 19.180389 4.245199 0.116916 H 14.009454 19.791147 2.924645 0.093637 H 18.671770 9.514082 9.409272 0.086127 H 24.414456 11.340786 13.418189 0.129049 H 22.732807 10.395875 16.668378 0.116916 H 18.144446 9.354431 17.684391 0.093638 H 18.266631 6.287648 7.624031 0.086127 H 36.562200 27.710576 10.115492 0.129049 H 39.761513 27.779263 8.104471 0.116916 H 25.115411 2.797604 4.510360 0.093637 H 14.578578 11.413186 9.409272 0.086127 H 42.279163 15.473146 13.418189 0.129049 H 43.938304 14.489251 16.668378 0.116916 H 14.980502 11.036335 17.684391 0.093637 H 17.575322 12.675542 7.624031 0.086127 H 22.028637 17.808505 10.115492 0.129049 H 20.369496 20.544848 8.104471 0.116916 H 17.173398 20.351782 4.510360 0.093638 H 17.170183 7.384784 3.386708 0.086127 H 34.176380 14.641476 22.753951 0.129049 H 37.398201 12.807347 23.489050 0.116916 H 24.144364 3.503039 1.134153 0.093637 H 14.983717 5.654613 5.833539 0.086127 H 30.131420 26.333123 6.219466 0.129049 H 26.909599 26.414805 4.245199 0.116916 H 8.009536 2.236970 2.924645 0.093636 H 24.186164 13.963888 3.959035 0.080498 H 36.983416 21.352385 24.856860 0.080496 H 27.324384 30.552734 11.845601 0.080499 H 40.121636 8.387243 11.845601 0.080499 H 32.153900 12.987418 24.856860 0.080499 H 32.153900 27.764412 3.959035 0.080499 H 19.356648 16.752210 11.845601 0.080498 H 44.951152 16.752210 11.845601 0.080496 H 36.983416 30.552734 11.845601 0.080496 H 24.186164 8.387243 11.845601 0.080498 H 27.324384 21.352385 24.856860 0.080499 H 40.121636 13.963888 3.959035 0.080499 H 40.121636 23.164237 22.294514 0.080498 H 27.324384 15.775740 1.396689 0.080496 H 24.186164 28.740882 14.407948 0.080499 H 36.983416 6.575391 14.407948 0.080499 H 36.983416 15.775740 1.396689 0.080499 H 24.186164 23.164237 22.294514 0.080499 H 40.121636 28.740882 14.407948 0.080498 H 27.324384 6.575391 14.407948 0.080496 H 19.356648 20.375915 14.407948 0.080496 H 44.951152 20.375915 14.407948 0.080498 H 32.153900 24.140707 1.396689 0.080499 H 32.153900 9.363713 22.294514 0.080499 H 23.591316 17.091932 1.598841 0.079768 H 40.716484 20.036193 24.654708 0.079768 H 23.591316 29.923412 10.672068 0.079765 H 40.716484 7.204713 15.581481 0.079765 H 29.147510 10.412582 24.654708 0.079764 H 35.160290 26.715543 1.598841 0.079765 H 18.035123 16.828323 15.581481 0.079768 H 46.272677 20.299802 10.672068 0.079768 H 37.710094 31.659152 15.581481 0.079768 H 26.597706 5.468973 10.672068 0.079768 H 26.597706 25.243412 24.654708 0.079765 H 37.710094 11.884713 1.598841 0.079765 H 37.710094 25.243412 24.654708 0.079768 H 26.597706 11.884713 1.598841 0.079768 H 26.597706 31.659152 15.581481 0.079765 H 37.710094 5.468973 10.672068 0.079765 H 40.716484 17.091932 1.598841 0.079765 H 23.591316 20.036193 24.654708 0.079764 H 40.716484 29.923412 10.672068 0.079768 H 23.591316 7.204713 15.581481 0.079768 H 18.035123 20.299802 10.672068 0.079768 H 46.272677 16.828323 15.581481 0.079768 H 29.147510 26.715543 1.598841 0.079765 H 35.160290 10.412582 24.654708 0.079765 H 20.330911 15.952099 6.810171 0.082598 H 35.803368 16.457041 26.117031 0.082598 H 28.504432 30.109053 6.810171 0.082597 H 43.976889 11.738057 12.769726 0.082598 H 28.504432 16.457041 26.117031 0.082597 H 35.803368 30.109053 6.810171 0.082598 H 20.330911 11.738057 12.769726 0.082598 H 43.976889 15.952099 6.810171 0.082598 H 32.153900 32.216074 12.769726 0.082598 H 23.980379 9.631036 6.810171 0.082598 H 32.153900 22.778105 26.117031 0.082598 H 40.327421 9.631036 6.810171 0.082597 H 40.327421 27.497089 19.443378 0.082598 H 32.153900 14.350020 0.136518 0.082598 H 23.980379 27.497089 19.443378 0.082597 H 32.153900 4.912051 13.483823 0.082598 H 35.803368 20.671084 0.136518 0.082597 H 20.330911 21.176026 19.443378 0.082599 H 43.976889 25.390068 13.483823 0.082598 H 28.504432 7.019072 19.443378 0.082599 H 20.330911 25.390068 13.483823 0.082598 H 43.976889 21.176026 19.443378 0.082598 H 28.504432 20.671084 0.136518 0.082598 H 35.803368 7.019072 19.443378 0.082597 H 21.121897 14.533805 1.617219 0.080093 H 23.147593 11.025197 1.617219 0.080093 H 9.006307 5.199794 9.855582 0.080091 H 11.032003 6.369330 13.163529 0.080088 H 14.051254 2.287093 1.617219 0.080091 H 18.102646 2.287093 1.617219 0.080088 H 16.076950 15.107434 13.163529 0.080093 H 16.076950 17.446506 9.855582 0.080093 H 21.121897 6.369330 13.163529 0.080093 H 23.147593 5.199794 9.855582 0.080093 H 11.032003 14.533805 1.617219 0.080088 H 9.006307 11.025197 1.617219 0.080091 H 41.160207 26.102928 24.636330 0.080093 H 43.185903 22.594320 24.636330 0.080093 H 55.301493 31.928331 16.397967 0.080091 H 53.275797 30.758795 13.090020 0.080088 H 55.301493 26.102928 24.636330 0.080091 H 53.275797 22.594320 24.636330 0.080088 H 43.185903 30.758795 13.090020 0.080093 H 41.160207 31.928331 16.397967 0.080093 H 48.230850 22.020691 13.090020 0.080093 H 48.230850 19.681619 16.397967 0.080093 H 46.205154 34.841033 24.636330 0.080088 H 50.256546 34.841033 24.636330 0.080091 C 21.423822 13.175843 4.903375 0.230969 C 19.584940 12.061071 5.586755 0.007660 C 24.901909 17.015449 4.337611 0.127073 C 25.080042 16.796764 5.655014 -0.067718 C 21.609350 18.550696 5.834326 0.132665 C 22.275900 19.438987 5.034906 -0.069486 C 19.738958 17.139642 2.385135 0.223706 C 18.402642 18.972658 2.514827 0.023727 C 19.680438 10.555712 0.915461 0.230968 C 18.478846 9.915066 2.714617 0.007659 C 38.436129 19.552784 22.707745 0.127073 C 37.234216 19.180389 22.226255 -0.067719 C 38.100442 15.922768 24.173480 0.132664 C 39.266021 16.092257 23.476974 -0.069486 C 24.025073 8.127532 1.262008 0.223708 C 24.977471 6.072862 1.445783 0.023727 C 12.473462 4.381676 9.646867 0.230970 C 13.675054 5.864387 8.443141 0.007659 C 25.871671 27.926662 10.865294 0.127072 C 27.073584 27.348577 10.674693 -0.067718 C 26.207358 28.098565 6.954303 0.132665 C 25.041779 27.498389 7.346268 -0.069487 C 8.128827 3.899010 7.242041 0.223708 C 7.176429 3.387384 5.243621 0.023727 C 10.730078 9.014894 10.787846 0.230971 C 12.568960 9.287600 9.509035 0.007660 C 39.405891 9.761355 14.596448 0.127072 C 39.227758 10.930520 13.951136 -0.067720 C 42.698450 11.684221 15.544989 0.132664 C 42.031900 11.226617 16.648951 -0.069486 C 12.414942 7.961941 15.364364 0.223706 C 13.751258 8.695221 17.049317 0.023727 C 15.378246 5.524479 0.915461 0.230970 C 15.424226 6.885411 2.714617 0.007659 C 29.869044 12.629132 22.707745 0.127072 C 30.147497 13.856216 22.226255 -0.067718 C 26.893200 14.734853 24.173480 0.132665 C 26.457194 13.640687 23.476974 -0.069486 C 11.103063 2.976005 1.262008 0.223708 C 8.847467 3.178539 1.445783 0.023727 C 16.775654 2.704598 4.903375 0.230971 C 16.729674 4.854502 5.586755 0.007660 C 34.438756 25.618778 4.337611 0.127072 C 34.160303 25.573853 5.655014 -0.067719 C 37.414600 27.702594 5.834326 0.132664 C 37.850606 26.681199 5.034906 -0.069486 C 21.050837 2.181834 2.385135 0.223706 C 23.306433 2.422610 2.514827 0.023727 C 18.519039 14.046127 10.787846 0.230969 C 17.835768 12.317255 9.509035 0.007660 C 20.904537 16.685008 14.596448 0.127073 C 22.006129 16.254693 13.951136 -0.067718 C 20.923507 12.872135 15.544989 0.132665 C 20.860486 13.678187 16.648951 -0.069486 C 16.764722 13.113468 15.364364 0.223706 C 16.731603 11.589544 17.049317 0.023727 C 13.634861 14.852921 9.646867 0.230968 C 14.318132 13.070956 8.443141 0.007659 C 43.403263 19.323333 10.865294 0.127073 C 42.301671 18.571488 10.674693 -0.067719 C 43.384293 18.946668 6.954303 0.132664 C 43.447314 20.256177 7.346268 -0.069486 C 15.389178 18.856818 7.242041 0.223708 C 15.422297 19.937432 5.243621 0.023728 C 18.981733 4.785073 10.787846 0.230968 C 17.826122 6.241238 9.509035 0.007659 C 36.151273 29.245824 14.596448 0.127073 C 35.227813 28.506974 13.951136 -0.067719 C 32.839743 31.135831 15.544989 0.132664 C 33.569315 30.787384 16.648951 -0.069486 C 19.051186 6.770685 15.364364 0.223708 C 17.747988 7.561328 17.049317 0.023727 C 22.122526 8.611497 9.646867 0.230970 C 20.237665 8.910750 8.443141 0.007660 C 27.186766 8.442193 10.865294 0.127073 C 27.086445 9.772122 10.674693 -0.067718 C 26.870050 8.646955 6.954303 0.132665 C 27.972607 7.937622 7.346268 -0.069486 C 24.712844 5.090266 7.242041 0.223706 C 25.632124 4.521277 5.243621 0.023727 C 13.172167 11.765903 0.915461 0.230971 C 14.327778 11.045617 2.714617 0.007660 C 28.156527 23.510271 22.707745 0.127072 C 29.079987 22.655582 22.226255 -0.067720 C 31.468057 25.034566 24.173480 0.132664 C 30.738485 25.959242 23.476974 -0.069486 C 13.102714 16.742557 1.262008 0.223706 C 14.405912 18.594693 1.445783 0.023727 C 10.031374 11.965652 4.903375 0.230970 C 11.916235 10.930520 5.586755 0.007659 C 37.121034 13.057962 4.337611 0.127072 C 37.221355 13.321571 5.655014 -0.067718 C 37.437750 9.438898 5.834326 0.132665 C 36.335193 9.572002 5.034906 -0.069487 C 7.441056 8.524618 2.385135 0.223708 C 6.521776 6.450826 2.514827 0.023727 C 42.185274 25.162473 21.350174 0.230969 C 44.070135 26.197605 20.666794 0.007660 C 37.121034 24.070163 21.915938 0.127073 C 37.221355 23.806554 20.598535 -0.067718 C 37.437750 27.689227 20.419223 0.132665 C 36.335193 27.556123 21.218643 -0.069486 C 39.594956 28.603507 23.868414 0.223706 C 38.675676 30.677299 23.738722 0.023727 C 45.326067 25.362222 25.338088 0.230968 C 46.481678 26.082508 23.538932 0.007659 C 28.156527 13.617854 3.545804 0.127073 C 29.079987 14.472543 4.027294 -0.067719 C 31.468057 12.093559 2.080069 0.132664 C 30.738485 11.168883 2.776575 -0.069486 C 45.256614 20.385568 24.991541 0.223708 C 46.559812 18.533432 24.807766 0.023727 C 54.276426 28.516628 16.606682 0.230970 C 52.391565 28.217375 17.810408 0.007659 C 27.186766 28.685932 15.388255 0.127072 C 27.086445 27.356003 15.578856 -0.067718 C 26.870050 28.481170 19.299246 0.132665 C 27.972607 29.190503 18.907281 -0.069487 C 56.866744 32.037859 19.011508 0.223708 C 57.786024 32.606848 21.009928 0.023727 C 51.135633 32.343052 15.465703 0.230971 C 49.980022 30.886887 16.744514 0.007660 C 36.151273 7.882301 11.657101 0.127072 C 35.227813 8.621151 12.302413 -0.067719 C 32.839743 5.992294 10.708560 0.132664 C 33.569315 6.340741 9.604598 -0.069486 C 51.205086 30.357440 10.889185 0.223706 C 49.901888 29.566797 9.204232 0.023727 C 51.834338 26.572413 25.338088 0.230970 C 50.632746 27.213059 23.538932 0.007659 C 38.436129 17.575341 3.545804 0.127072 C 37.234216 17.947736 4.027294 -0.067718 C 38.100442 21.205357 2.080069 0.132665 C 39.266021 21.035868 2.776575 -0.069487 C 56.178973 29.000593 24.991541 0.223708 C 57.131371 31.055263 24.807766 0.023727 C 53.577722 23.952282 21.350174 0.230971 C 51.738840 25.067054 20.666794 0.007660 C 24.901909 20.112676 21.915938 0.127072 C 25.080042 20.331361 20.598535 -0.067720 C 21.609350 18.577429 20.419223 0.132664 C 22.275900 17.689138 21.218643 -0.069486 C 51.892858 19.988483 23.868414 0.223706 C 50.556542 18.155467 23.738722 0.023727 C 42.883978 28.113231 15.465703 0.230969 C 44.722860 27.840525 16.744514 0.007660 C 39.405891 27.366770 11.657101 0.127073 C 39.227758 26.197605 12.302413 -0.067718 C 42.698450 25.443904 10.708560 0.132665 C 42.031900 25.901508 9.604598 -0.069486 C 44.568842 29.166184 10.889185 0.223706 C 45.905158 28.432904 9.204232 0.023727 C 44.627362 32.746449 16.606682 0.230968 C 45.828954 31.263738 17.810408 0.007659 C 25.871671 9.201463 15.388255 0.127073 C 27.073584 9.779548 15.578856 -0.067719 C 26.207358 9.029560 19.299246 0.132664 C 25.041779 9.629736 18.907281 -0.069486 C 40.282727 33.229115 19.011508 0.223708 C 39.330329 33.740741 21.009928 0.023727 C 50.672939 23.081998 15.465703 0.230968 C 49.989668 24.810870 16.744514 0.007659 C 20.904537 20.443117 11.657101 0.127073 C 22.006129 20.873432 12.302413 -0.067719 C 20.923507 24.255990 10.708560 0.132664 C 20.860486 23.449938 9.604598 -0.069486 C 48.918622 24.014657 10.889185 0.223708 C 48.885503 25.538581 9.204232 0.023727 C 45.788761 22.275204 16.606682 0.230969 C 46.472032 24.057169 17.810408 0.007660 C 43.403263 17.804792 15.388255 0.127073 C 42.301671 18.556637 15.578856 -0.067718 C 43.384293 18.181457 19.299246 0.132665 C 43.447314 16.871948 18.907281 -0.069486 C 47.543078 18.271307 19.011508 0.223706 C 47.576197 17.190693 21.009928 0.023727 C 47.532146 31.603646 25.338088 0.230971 C 47.578126 30.242714 23.538932 0.007660 C 29.869044 24.498993 3.545804 0.127072 C 30.147497 23.271909 4.027294 -0.067719 C 26.893200 22.393272 2.080069 0.132664 C 26.457194 23.487438 2.776575 -0.069486 C 43.256963 34.152120 24.991541 0.223706 C 41.001367 33.949586 24.807766 0.023727 C 48.929554 34.423527 21.350174 0.230970 C 48.883574 32.273623 20.666794 0.007659 C 34.438756 11.509347 21.915938 0.127072 C 34.160303 11.554272 20.598535 -0.067718 C 37.414600 9.425531 20.419223 0.132665 C 37.850606 10.446926 21.218643 -0.069487 C 53.204737 34.946291 23.868414 0.223708 C 55.460333 34.705515 23.738722 0.023727 C 42.883978 23.952282 21.350174 0.230970 C 44.722860 25.067054 20.666794 0.007727 C 39.405891 20.112676 21.915938 0.127090 C 39.227758 20.331361 20.598535 -0.067734 C 42.698450 18.577429 20.419223 0.132676 C 42.031900 17.689138 21.218643 -0.069495 C 44.568842 19.988483 23.868414 0.223717 C 45.905158 18.155467 23.738722 0.023788 C 44.627362 26.572413 25.338088 0.230968 C 45.828954 27.213059 23.538932 0.007727 C 25.871671 17.575341 3.545804 0.127090 C 27.073584 17.947736 4.027294 -0.067736 C 26.207358 21.205357 2.080069 0.132676 C 25.041779 21.035868 2.776575 -0.069495 C 40.282727 29.000593 24.991541 0.223718 C 39.330329 31.055263 24.807766 0.023788 C 51.834338 32.746449 16.606682 0.230971 C 50.632746 31.263738 17.810408 0.007727 C 38.436129 9.201463 15.388255 0.127089 C 37.234216 9.779548 15.578856 -0.067735 C 38.100442 9.029560 19.299246 0.132676 C 39.266021 9.629736 18.907281 -0.069495 C 56.178973 33.229115 19.011508 0.223719 C 57.131371 33.740741 21.009928 0.023788 C 53.577722 28.113231 15.465703 0.230971 C 51.738840 27.840525 16.744514 0.007727 C 24.901909 27.366770 11.657101 0.127089 C 25.080042 26.197605 12.302413 -0.067736 C 21.609350 25.443904 10.708560 0.132676 C 22.275900 25.901508 9.604598 -0.069495 C 51.892858 29.166184 10.889185 0.223717 C 50.556542 28.432904 9.204232 0.023788 C 48.929554 31.603646 25.338088 0.230971 C 48.883574 30.242714 23.538932 0.007727 C 34.438756 24.498993 3.545804 0.127089 C 34.160303 23.271909 4.027294 -0.067735 C 37.414600 22.393272 2.080069 0.132676 C 37.850606 23.487438 2.776575 -0.069495 C 53.204737 34.152120 24.991541 0.223719 C 55.460333 33.949586 24.807766 0.023788 C 47.532146 34.423527 21.350174 0.230971 C 47.578126 32.273623 20.666794 0.007727 C 29.869044 11.509347 21.915938 0.127089 C 30.147497 11.554272 20.598535 -0.067736 C 26.893200 9.425531 20.419223 0.132676 C 26.457194 10.446926 21.218643 -0.069495 C 43.256963 34.946291 23.868414 0.223717 C 41.001367 34.705515 23.738722 0.023788 C 45.788761 23.081998 15.465703 0.230970 C 46.472032 24.810870 16.744514 0.007727 C 43.403263 20.443117 11.657101 0.127090 C 42.301671 20.873432 12.302413 -0.067734 C 43.384293 24.255990 10.708560 0.132676 C 43.447314 23.449938 9.604598 -0.069495 C 47.543078 24.014657 10.889185 0.223717 C 47.576197 25.538581 9.204232 0.023788 C 50.672939 22.275204 16.606682 0.230968 C 49.989668 24.057169 17.810408 0.007727 C 20.904537 17.804792 15.388255 0.127090 C 22.006129 18.556637 15.578856 -0.067736 C 20.923507 18.181457 19.299246 0.132676 C 20.860486 16.871948 18.907281 -0.069495 C 48.918622 18.271307 19.011508 0.223718 C 48.885503 17.190693 21.009928 0.023788 C 45.326067 32.343052 15.465703 0.230968 C 46.481678 30.886887 16.744514 0.007727 C 28.156527 7.882301 11.657101 0.127090 C 29.079987 8.621151 12.302413 -0.067736 C 31.468057 5.992294 10.708560 0.132676 C 30.738485 6.340741 9.604598 -0.069495 C 45.256614 30.357440 10.889185 0.223718 C 46.559812 29.566797 9.204232 0.023788 C 42.185274 28.516628 16.606682 0.230970 C 44.070135 28.217375 17.810408 0.007727 C 37.121034 28.685932 15.388255 0.127090 C 37.221355 27.356003 15.578856 -0.067734 C 37.437750 28.481170 19.299246 0.132676 C 36.335193 29.190503 18.907281 -0.069495 C 39.594956 32.037859 19.011508 0.223717 C 38.675676 32.606848 21.009928 0.023788 C 51.135633 25.362222 25.338088 0.230971 C 49.980022 26.082508 23.538932 0.007727 C 36.151273 13.617854 3.545804 0.127089 C 35.227813 14.472543 4.027294 -0.067736 C 32.839743 12.093559 2.080069 0.132676 C 33.569315 11.168883 2.776575 -0.069495 C 51.205086 20.385568 24.991541 0.223717 C 49.901888 18.533432 24.807766 0.023788 C 54.276426 25.162473 21.350174 0.230971 C 52.391565 26.197605 20.666794 0.007727 C 27.186766 24.070163 21.915938 0.127089 C 27.086445 23.806554 20.598535 -0.067735 C 26.870050 27.689227 20.419223 0.132676 C 27.972607 27.556123 21.218643 -0.069495 C 56.866744 28.603507 23.868414 0.223719 C 57.786024 30.677299 23.738722 0.023788 C 22.122526 11.965652 4.903375 0.230970 C 20.237665 10.930520 5.586755 0.007727 C 27.186766 13.057962 4.337611 0.127090 C 27.086445 13.321571 5.655014 -0.067734 C 26.870050 9.438898 5.834326 0.132676 C 27.972607 9.572002 5.034906 -0.069495 C 24.712844 8.524618 2.385135 0.223717 C 25.632124 6.450826 2.514827 0.023788 C 18.981733 11.765903 0.915461 0.230968 C 17.826122 11.045617 2.714617 0.007727 C 36.151273 23.510271 22.707745 0.127090 C 35.227813 22.655582 22.226255 -0.067736 C 32.839743 25.034566 24.173480 0.132676 C 33.569315 25.959242 23.476974 -0.069495 C 19.051186 16.742557 1.262008 0.223718 C 17.747988 18.594693 1.445783 0.023788 C 10.031374 8.611497 9.646867 0.230971 C 11.916235 8.910750 8.443141 0.007727 C 37.121034 8.442193 10.865294 0.127089 C 37.221355 9.772122 10.674693 -0.067735 C 37.437750 8.646955 6.954303 0.132676 C 36.335193 7.937622 7.346268 -0.069495 C 7.441056 5.090266 7.242041 0.223719 C 6.521776 4.521277 5.243621 0.023788 C 13.172167 4.785073 10.787846 0.230971 C 14.327778 6.241238 9.509035 0.007727 C 28.156527 29.245824 14.596448 0.127089 C 29.079987 28.506974 13.951136 -0.067736 C 31.468057 31.135831 15.544989 0.132676 C 30.738485 30.787384 16.648951 -0.069495 C 13.102714 6.770685 15.364364 0.223717 C 14.405912 7.561328 17.049317 0.023788 C 12.473462 10.555712 0.915461 0.230971 C 13.675054 9.915066 2.714617 0.007727 C 25.871671 19.552784 22.707745 0.127089 C 27.073584 19.180389 22.226255 -0.067735 C 26.207358 15.922768 24.173480 0.132676 C 25.041779 16.092257 23.476974 -0.069495 C 8.128827 8.127532 1.262008 0.223719 C 7.176429 6.072862 1.445783 0.023788 C 10.730078 13.175843 4.903375 0.230971 C 12.568960 12.061071 5.586755 0.007727 C 39.405891 17.015449 4.337611 0.127089 C 39.227758 16.796764 5.655014 -0.067736 C 42.698450 18.550696 5.834326 0.132676 C 42.031900 19.438987 5.034906 -0.069495 C 12.414942 17.139642 2.385135 0.223717 C 13.751258 18.972658 2.514827 0.023788 C 21.423822 9.014894 10.787846 0.230970 C 19.584940 9.287600 9.509035 0.007727 C 24.901909 9.761355 14.596448 0.127090 C 25.080042 10.930520 13.951136 -0.067734 C 21.609350 11.684221 15.544989 0.132676 C 22.275900 11.226617 16.648951 -0.069495 C 19.738958 7.961941 15.364364 0.223717 C 18.402642 8.695221 17.049317 0.023788 C 19.680438 4.381676 9.646867 0.230968 C 18.478846 5.864387 8.443141 0.007727 C 38.436129 27.926662 10.865294 0.127090 C 37.234216 27.348577 10.674693 -0.067736 C 38.100442 28.098565 6.954303 0.132676 C 39.266021 27.498389 7.346268 -0.069495 C 24.025073 3.899010 7.242041 0.223718 C 24.977471 3.387384 5.243621 0.023788 C 13.634861 14.046127 10.787846 0.230968 C 14.318132 12.317255 9.509035 0.007727 C 43.403263 16.685008 14.596448 0.127090 C 42.301671 16.254693 13.951136 -0.067736 C 43.384293 12.872135 15.544989 0.132676 C 43.447314 13.678187 16.648951 -0.069495 C 15.389178 13.113468 15.364364 0.223718 C 15.422297 11.589544 17.049317 0.023788 C 18.519039 14.852921 9.646867 0.230970 C 17.835768 13.070956 8.443141 0.007727 C 20.904537 19.323333 10.865294 0.127090 C 22.006129 18.571488 10.674693 -0.067734 C 20.923507 18.946668 6.954303 0.132676 C 20.860486 20.256177 7.346268 -0.069495 C 16.764722 18.856818 7.242041 0.223717 C 16.731603 19.937432 5.243621 0.023788 C 16.775654 5.524479 0.915461 0.230971 C 16.729674 6.885411 2.714617 0.007727 C 34.438756 12.629132 22.707745 0.127089 C 34.160303 13.856216 22.226255 -0.067736 C 37.414600 14.734853 24.173480 0.132676 C 37.850606 13.640687 23.476974 -0.069495 C 21.050837 2.976005 1.262008 0.223717 C 23.306433 3.178539 1.445783 0.023788 C 15.378246 2.704598 4.903375 0.230971 C 15.424226 4.854502 5.586755 0.007727 C 29.869044 25.618778 4.337611 0.127089 C 30.147497 25.573853 5.655014 -0.067735 C 26.893200 27.702594 5.834326 0.132676 C 26.457194 26.681199 5.034906 -0.069495 C 11.103063 2.181834 2.385135 0.223719 C 8.847467 2.422610 2.514827 0.023788 C 23.414148 13.518165 4.281429 0.184656 C 36.462844 21.051832 25.589859 0.184651 C 27.844956 31.143628 11.317905 0.184657 C 40.893652 8.542625 11.317905 0.184657 C 32.153900 13.588522 25.589859 0.184657 C 32.153900 28.655858 4.281429 0.184657 C 19.105204 16.005935 11.317905 0.184656 C 45.202596 16.005935 11.317905 0.184651 C 36.462844 31.143628 11.317905 0.184651 C 23.414148 8.542625 11.317905 0.184656 C 27.844956 21.051832 25.589859 0.184657 C 40.893652 13.518165 4.281429 0.184657 C 40.893652 23.609960 21.972120 0.184656 C 27.844956 16.076293 0.663690 0.184651 C 23.414148 28.585500 14.935644 0.184657 C 36.462844 5.984497 14.935644 0.184657 C 36.462844 16.076293 0.663690 0.184657 C 23.414148 23.609960 21.972120 0.184657 C 40.893652 28.585500 14.935644 0.184656 C 27.844956 5.984497 14.935644 0.184651 C 19.105204 21.122190 14.935644 0.184651 C 45.202596 21.122190 14.935644 0.184656 C 32.153900 23.539603 0.663690 0.184657 C 32.153900 8.472267 21.972120 0.184657 C 24.168157 17.156164 2.350743 0.157971 C 40.139643 19.971961 23.902806 0.157971 C 24.168157 29.193102 10.862143 0.157976 C 40.139643 7.935023 15.391406 0.157976 C 29.380305 10.944257 23.902806 0.157976 C 34.927495 26.183868 2.350743 0.157976 C 18.956010 16.962726 15.391406 0.157971 C 45.351790 20.165399 10.862143 0.157971 C 37.366047 30.794438 15.391406 0.157971 C 26.941753 6.333687 10.862143 0.157971 C 26.941753 24.775969 23.902806 0.157976 C 37.366047 12.352156 2.350743 0.157976 C 37.366047 24.775969 23.902806 0.157971 C 26.941753 12.352156 2.350743 0.157971 C 26.941753 30.794438 15.391406 0.157976 C 37.366047 6.333687 10.862143 0.157976 C 40.139643 17.156164 2.350743 0.157976 C 24.168157 19.971961 23.902806 0.157976 C 40.139643 29.193102 10.862143 0.157971 C 24.168157 7.935023 15.391406 0.157971 C 18.956010 20.165399 10.862143 0.157971 C 45.351790 16.962726 15.391406 0.157971 C 29.380305 26.183868 2.350743 0.157976 C 34.927495 10.944257 23.902806 0.157976 C 20.637659 16.841318 6.683629 0.198098 C 36.420079 16.100983 25.489571 0.198102 C 27.887721 29.398792 6.683629 0.198099 C 43.670141 11.915158 13.650270 0.198102 C 27.887721 16.100983 25.489571 0.198099 C 36.420079 29.398792 6.683629 0.198102 C 20.637659 11.915158 13.650270 0.198098 C 43.670141 16.841318 6.683629 0.198102 C 32.153900 31.861872 13.650270 0.198102 C 24.903839 9.452078 6.683629 0.198098 C 32.153900 23.490222 25.489571 0.198102 C 39.403961 9.452078 6.683629 0.198099 C 39.403961 27.676047 19.569920 0.198098 C 32.153900 13.637903 0.763978 0.198102 C 24.903839 27.676047 19.569920 0.198099 C 32.153900 5.266253 12.603279 0.198102 C 36.420079 21.027142 0.763978 0.198099 C 20.637659 20.286807 19.569920 0.198102 C 43.670141 25.212967 12.603279 0.198098 C 27.887721 7.729333 19.569920 0.198102 C 20.637659 25.212967 12.603279 0.198102 C 43.670141 20.286807 19.569920 0.198098 C 27.887721 21.027142 0.763978 0.198102 C 36.420079 7.729333 19.569920 0.198099 C 20.573994 15.308297 1.678914 0.184510 C 23.544372 10.163453 1.678914 0.184510 C 8.609528 4.970713 9.022557 0.184508 C 11.579906 6.685661 13.873163 0.184506 C 13.106573 2.374344 1.678914 0.184508 C 19.047327 2.374344 1.678914 0.184506 C 16.076950 14.474771 13.873163 0.184510 C 16.076950 17.904667 9.022557 0.184510 C 20.573994 6.685661 13.873163 0.184510 C 23.544372 4.970713 9.022557 0.184510 C 11.579906 15.308297 1.678914 0.184506 C 8.609528 10.163453 1.678914 0.184508 C 40.763428 26.964672 24.574635 0.184510 C 43.733806 21.819828 24.574635 0.184510 C 55.698272 32.157412 17.230992 0.184508 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9.196637 0.796795 -0.360249 N 12.720083 4.914279 8.436841 -0.290795 N 27.218276 26.195749 11.375663 -0.112963 N 24.655289 26.448406 6.541597 -0.109664 N 8.029472 2.999581 6.212640 -0.265243 N 27.663286 31.254827 10.003652 -0.360576 N 25.402867 29.106965 10.353875 -0.356915 N 26.855259 29.185491 7.509040 -0.355266 N 8.883479 3.816771 8.405074 -0.360249 N 12.025559 9.372624 10.738752 -0.290795 N 37.989833 11.452170 14.142787 -0.112966 N 42.082703 12.082791 17.727709 -0.109664 N 12.736160 8.989461 16.212617 -0.265242 N 42.030935 8.983150 11.851902 -0.360575 N 40.504911 8.944908 14.593298 -0.356914 N 42.873046 11.072164 14.318686 -0.355265 N 11.417850 7.904206 14.399284 -0.360250 N 14.667323 6.219704 1.820946 -0.290795 N 30.459389 13.843221 20.905701 -0.112963 N 25.303833 13.860300 22.755264 -0.109664 N 9.953240 3.525130 0.757152 -0.265243 N 31.022083 14.032203 26.132783 -0.360576 N 29.557794 12.267504 23.991018 -0.356915 N 27.983861 14.853292 25.013331 -0.355266 N 12.406261 3.095001 0.796795 -0.360249 N 17.486577 3.790039 5.257011 -0.290795 N 33.848411 24.324491 6.082947 -0.112966 N 39.003967 26.073969 5.482529 -0.109664 N 22.200660 1.888893 3.071140 -0.265242 N 33.285717 29.315625 4.518761 -0.360575 N 34.750006 26.708117 3.568907 -0.356914 N 36.323939 28.533892 5.666041 -0.355265 N 19.747639 1.782893 2.652396 -0.360250 N 18.181101 12.745343 10.738752 -0.290794 N 23.076854 17.065943 14.142787 -0.112964 N 21.576553 13.206103 17.727709 -0.109664 N 17.493972 12.321525 16.212617 -0.265245 N 18.918069 14.800756 11.851902 -0.360576 N 19.647962 16.141452 14.593298 -0.356914 N 20.306152 13.026960 14.318686 -0.355265 N 17.213269 14.005843 14.399284 -0.360249 N 13.972799 14.373040 8.436841 -0.290794 N 41.230946 19.022595 11.375663 -0.112966 N 42.731247 21.115879 6.541597 -0.109664 N 14.659928 19.392577 6.212640 -0.265243 N 45.389731 16.107666 10.003652 -0.360576 N 44.659838 19.139177 10.353875 -0.356915 N 44.001648 17.842106 7.509040 -0.355266 N 14.940631 18.244389 8.405074 -0.360249 N 18.024190 5.728127 10.738752 -0.290795 N 35.395013 27.174075 14.142787 -0.112966 N 32.802444 30.403293 17.727709 -0.109664 N 18.000718 6.535107 16.212617 -0.265243 N 35.512696 31.908282 11.851902 -0.360576 N 36.308827 30.605827 14.593298 -0.356915 N 33.282502 31.593064 14.318686 -0.355266 N 19.599731 5.936044 14.399284 -0.360249 N 21.537968 8.558775 8.436841 -0.290794 N 28.012478 10.473844 11.375663 -0.112964 N 29.075164 8.127903 6.541597 -0.109664 N 25.541450 5.453936 6.212640 -0.265245 N 23.408682 8.329695 10.003652 -0.360576 N 26.398995 7.446045 10.353875 -0.356914 N 25.604794 8.664591 7.509040 -0.355265 N 24.406739 5.784933 8.405074 -0.360249 N 14.129710 12.033968 1.820946 -0.290795 N 28.912787 22.391972 20.905701 -0.112966 N 31.505356 26.848275 22.755264 -0.109664 N 14.153182 17.463771 0.757152 -0.265242 N 28.795104 21.810174 26.132783 -0.360575 N 27.998973 23.960635 23.991018 -0.356914 N 31.025298 24.030808 25.013331 -0.355265 N 12.554169 15.554457 0.796795 -0.360250 N 10.615932 10.807255 5.257011 -0.290794 N 36.295322 14.216359 6.082947 -0.112963 N 35.232636 8.876778 5.482529 -0.109664 N 6.612450 7.675312 3.071140 -0.265243 N 40.899118 12.208099 4.518761 -0.360576 N 37.908805 12.243742 3.568907 -0.356915 N 38.703006 9.967788 5.666041 -0.355266 N 7.747161 9.852691 2.652396 -0.360249 N 42.769832 26.320870 20.996538 -0.290794 N 36.295322 22.911766 20.170602 -0.112964 N 35.232636 28.251347 20.771020 -0.109664 N 38.766350 29.452813 23.182409 -0.265245 N 40.899118 24.920026 21.734788 -0.360576 N 37.908805 24.884383 22.684642 -0.356914 N 38.703006 27.160337 20.587508 -0.355265 N 39.901061 27.275434 23.601153 -0.360249 N 46.283610 25.094157 24.432603 -0.290794 N 28.912787 14.736153 5.347848 -0.112966 N 31.505356 10.279850 3.498285 -0.109664 N 46.307082 19.664354 25.496397 -0.265243 N 28.795104 15.317951 0.120766 -0.360576 N 27.998973 13.167490 2.262531 -0.356915 N 31.025298 13.097317 1.240218 -0.355266 N 44.708069 21.573668 25.456754 -0.360249 N 53.691868 28.569350 17.816708 -0.290794 N 28.012478 26.654281 14.877886 -0.112963 N 29.075164 29.000222 19.711952 -0.109664 N 57.695350 31.674189 20.040909 -0.265243 N 23.408682 28.798430 16.249897 -0.360576 N 26.398995 29.682080 15.899674 -0.356915 N 25.604794 28.463534 18.744509 -0.355266 N 56.560639 31.343192 17.848475 -0.360249 N 50.178090 31.399998 15.514797 -0.290795 N 35.395013 9.954050 12.110762 -0.112966 N 32.802444 6.724832 8.525840 -0.109664 N 50.154618 30.593018 10.040932 -0.265242 N 35.512696 5.219843 14.401647 -0.360575 N 36.308827 6.522298 11.660251 -0.356914 N 33.282502 5.535061 11.934863 -0.355265 N 51.753631 31.192081 11.854265 -0.360250 N 51.587717 27.535703 24.432603 -0.290795 N 37.089524 17.671131 5.347848 -0.112963 N 39.652511 22.144513 3.498285 -0.109664 N 56.278328 30.270932 25.496397 -0.265243 N 36.644514 17.278316 0.120766 -0.360576 N 38.904933 17.664077 2.262531 -0.356915 N 37.452541 20.320037 1.240218 -0.355266 N 55.424321 27.931488 25.456754 -0.360249 N 52.282241 23.879325 20.996538 -0.290795 N 26.317967 19.976788 20.170602 -0.112966 N 22.225097 16.386683 20.771020 -0.109664 N 51.571640 18.846236 23.182409 -0.265242 N 22.276865 22.959661 21.734788 -0.360575 N 23.802889 20.387796 22.684642 -0.356914 N 21.434754 19.937617 20.587508 -0.355265 N 52.889950 20.917614 23.601153 -0.360250 N 44.179459 27.755501 15.514797 -0.290794 N 37.989833 25.675955 12.110762 -0.112964 N 42.082703 25.045334 8.525840 -0.109664 N 44.890060 28.138664 10.040932 -0.265245 N 42.030935 28.144975 14.401647 -0.360576 N 40.504911 28.183217 11.660251 -0.356914 N 42.873046 26.055961 11.934863 -0.355265 N 43.571750 29.223919 11.854265 -0.360249 N 44.873983 32.213846 17.816708 -0.290795 N 27.218276 10.932376 14.877886 -0.112966 N 24.655289 10.679719 19.711952 -0.109665 N 40.183372 34.128544 20.040909 -0.265243 N 27.663286 5.873298 16.249897 -0.360576 N 25.402867 8.021160 15.899674 -0.356915 N 26.855259 7.942634 18.744509 -0.355266 N 41.037379 33.311354 17.848475 -0.360249 N 50.335001 24.382782 15.514797 -0.290795 N 23.076854 20.062182 12.110762 -0.112966 N 21.576553 23.922022 8.525840 -0.109664 N 49.647872 24.806600 10.040932 -0.265243 N 18.918069 22.327369 14.401647 -0.360576 N 19.647962 20.986673 11.660251 -0.356915 N 20.306152 24.101165 11.934863 -0.355266 N 49.367169 23.122282 11.854265 -0.360249 N 46.126699 22.755085 17.816708 -0.290794 N 41.230946 18.105530 14.877886 -0.112964 N 42.731247 16.012246 19.711952 -0.109664 N 46.813828 17.735548 20.040909 -0.265245 N 45.389731 21.020459 16.249897 -0.360576 N 44.659838 17.988948 15.899674 -0.356914 N 44.001648 19.286019 18.744509 -0.355265 N 47.094531 18.883736 17.848475 -0.360249 N 46.821223 30.908421 24.432603 -0.290795 N 30.459389 23.284904 5.347848 -0.112966 N 25.303833 23.267825 3.498285 -0.109664 N 42.107140 33.602995 25.496397 -0.265242 N 31.022083 23.095922 0.120766 -0.360575 N 29.557794 24.860621 2.262531 -0.356914 N 27.983861 22.274833 1.240218 -0.355265 N 44.560161 34.033124 25.456754 -0.360250 N 49.640477 33.338086 20.996538 -0.290794 N 33.848411 12.803634 20.170602 -0.112963 N 39.003967 11.054156 20.771020 -0.109664 N 54.354560 35.239232 23.182409 -0.265243 N 33.285717 7.812500 21.734788 -0.360576 N 34.750006 10.420008 22.684642 -0.356915 N 36.323939 8.594233 20.587508 -0.355266 N 51.901539 35.345232 23.601153 -0.360249 N 44.179459 23.879325 20.996538 -0.290801 N 37.989833 19.976788 20.170602 -0.112858 N 42.082703 16.386683 20.771020 -0.109606 N 44.890060 18.846236 23.182409 -0.265253 N 42.030935 22.959661 21.734788 -0.360576 N 40.504911 20.387796 22.684642 -0.356915 N 42.873046 19.937617 20.587508 -0.355266 N 43.571750 20.917614 23.601153 -0.360250 N 44.873983 27.535703 24.432603 -0.290802 N 27.218276 17.671131 5.347848 -0.112861 N 24.655289 22.144513 3.498285 -0.109607 N 40.183372 30.270932 25.496397 -0.265251 N 27.663286 17.278316 0.120766 -0.360576 N 25.402867 17.664077 2.262531 -0.356915 N 26.855259 20.320037 1.240218 -0.355266 N 41.037379 27.931488 25.456754 -0.360250 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46.821223 33.338086 20.996538 -0.290803 N 30.459389 12.803634 20.170602 -0.112861 N 25.303833 11.054156 20.771020 -0.109606 N 42.107140 35.239232 23.182409 -0.265250 N 31.022083 7.812500 21.734788 -0.360575 N 29.557794 10.420008 22.684642 -0.356915 N 27.983861 8.594233 20.587508 -0.355265 N 44.560161 35.345232 23.601153 -0.360251 N 46.126699 24.382782 15.514797 -0.290801 N 41.230946 20.062182 12.110762 -0.112858 N 42.731247 23.922022 8.525840 -0.109606 N 46.813828 24.806600 10.040932 -0.265253 N 45.389731 22.327369 14.401647 -0.360575 N 44.659838 20.986673 11.660251 -0.356915 N 44.001648 24.101165 11.934863 -0.355266 N 47.094531 23.122282 11.854265 -0.360250 N 50.335001 22.755085 17.816708 -0.290802 N 23.076854 18.105530 14.877886 -0.112861 N 21.576553 16.012246 19.711952 -0.109607 N 49.647872 17.735548 20.040909 -0.265251 N 18.918069 21.020459 16.249897 -0.360576 N 19.647962 17.988948 15.899674 -0.356915 N 20.306152 19.286019 18.744509 -0.355266 N 49.367169 18.883736 17.848475 -0.360250 N 46.283610 31.399998 15.514797 -0.290802 N 28.912787 9.954050 12.110762 -0.112861 N 31.505356 6.724832 8.525840 -0.109607 N 46.307082 30.593018 10.040932 -0.265251 N 28.795104 5.219843 14.401647 -0.360575 N 27.998973 6.522298 11.660251 -0.356915 N 31.025298 5.535061 11.934863 -0.355266 N 44.708069 31.192081 11.854265 -0.360250 N 42.769832 28.569350 17.816708 -0.290801 N 36.295322 26.654281 14.877886 -0.112858 N 35.232636 29.000222 19.711952 -0.109606 N 38.766350 31.674189 20.040909 -0.265253 N 40.899118 28.798430 16.249897 -0.360576 N 37.908805 29.682080 15.899674 -0.356915 N 38.703006 28.463534 18.744509 -0.355266 N 39.901061 31.343192 17.848475 -0.360250 N 50.178090 25.094157 24.432603 -0.290803 N 35.395013 14.736153 5.347848 -0.112861 N 32.802444 10.279850 3.498285 -0.109606 N 50.154618 19.664354 25.496397 -0.265250 N 35.512696 15.317951 0.120766 -0.360575 N 36.308827 13.167490 2.262531 -0.356915 N 33.282502 13.097317 1.240218 -0.355265 N 51.753631 21.573668 25.456754 -0.360251 N 53.691868 26.320870 20.996538 -0.290802 N 28.012478 22.911766 20.170602 -0.112857 N 29.075164 28.251347 20.771020 -0.109606 N 57.695350 29.452813 23.182409 -0.265251 N 23.408682 24.920026 21.734788 -0.360576 N 26.398995 24.884383 22.684642 -0.356916 N 25.604794 27.160337 20.587508 -0.355266 N 56.560639 27.275434 23.601153 -0.360250 N 21.537968 10.807255 5.257011 -0.290801 N 28.012478 14.216359 6.082947 -0.112858 N 29.075164 8.876778 5.482529 -0.109606 N 25.541450 7.675312 3.071140 -0.265253 N 23.408682 12.208099 4.518761 -0.360576 N 26.398995 12.243742 3.568907 -0.356915 N 25.604794 9.967788 5.666041 -0.355266 N 24.406739 9.852691 2.652396 -0.360250 N 18.024190 12.033968 1.820946 -0.290802 N 35.395013 22.391972 20.905701 -0.112861 N 32.802444 26.848275 22.755264 -0.109607 N 18.000718 17.463771 0.757152 -0.265251 N 35.512696 21.810174 26.132783 -0.360576 N 36.308827 23.960635 23.991018 -0.356915 N 33.282502 24.030808 25.013331 -0.355266 N 19.599731 15.554457 0.796795 -0.360250 N 10.615932 8.558775 8.436841 -0.290802 N 36.295322 10.473844 11.375663 -0.112857 N 35.232636 8.127903 6.541597 -0.109606 N 6.612450 5.453936 6.212640 -0.265251 N 40.899118 8.329695 10.003652 -0.360576 N 37.908805 7.446045 10.353875 -0.356916 N 38.703006 8.664591 7.509040 -0.355266 N 7.747161 5.784933 8.405074 -0.360250 N 14.129710 5.728127 10.738752 -0.290803 N 28.912787 27.174075 14.142787 -0.112861 N 31.505356 30.403293 17.727709 -0.109606 N 14.153182 6.535107 16.212617 -0.265250 N 28.795104 31.908282 11.851902 -0.360575 N 27.998973 30.605827 14.593298 -0.356915 N 31.025298 31.593064 14.318686 -0.355265 N 12.554169 5.936044 14.399284 -0.360251 N 12.720083 9.592422 1.820946 -0.290802 N 27.218276 19.456994 20.905701 -0.112857 N 24.655289 14.983612 22.755264 -0.109606 N 8.029472 6.857193 0.757152 -0.265251 N 27.663286 19.849809 26.132783 -0.360576 N 25.402867 19.464048 23.991018 -0.356916 N 26.855259 16.808088 25.013331 -0.355266 N 8.883479 9.196637 0.796795 -0.360250 N 12.025559 13.248800 5.257011 -0.290803 N 37.989833 17.151337 6.082947 -0.112861 N 42.082703 20.741442 5.482529 -0.109606 N 12.736160 18.281889 3.071140 -0.265250 N 42.030935 14.168464 4.518761 -0.360575 N 40.504911 16.740329 3.568907 -0.356915 N 42.873046 17.190508 5.666041 -0.355265 N 11.417850 16.210511 2.652396 -0.360251 N 20.128341 9.372624 10.738752 -0.290802 N 26.317967 11.452170 14.142787 -0.112858 N 22.225097 12.082791 17.727709 -0.109606 N 19.417740 8.989461 16.212617 -0.265253 N 22.276865 8.983150 11.851902 -0.360576 N 23.802889 8.944908 14.593298 -0.356915 N 21.434754 11.072164 14.318686 -0.355266 N 20.736050 7.904206 14.399284 -0.360250 N 19.433817 4.914279 8.436841 -0.290802 N 37.089524 26.195749 11.375663 -0.112861 N 39.652511 26.448406 6.541597 -0.109607 N 24.124428 2.999581 6.212640 -0.265251 N 36.644514 31.254827 10.003652 -0.360575 N 38.904933 29.106965 10.353875 -0.356915 N 37.452541 29.185491 7.509040 -0.355266 N 23.270421 3.816771 8.405074 -0.360250 N 13.972799 12.745343 10.738752 -0.290802 N 41.230946 17.065943 14.142787 -0.112861 N 42.731247 13.206103 17.727709 -0.109607 N 14.659928 12.321525 16.212617 -0.265251 N 45.389731 14.800756 11.851902 -0.360576 N 44.659838 16.141452 14.593298 -0.356915 N 44.001648 13.026960 14.318686 -0.355266 N 14.940631 14.005843 14.399284 -0.360250 N 18.181101 14.373040 8.436841 -0.290801 N 23.076854 19.022595 11.375663 -0.112858 N 21.576553 21.115879 6.541597 -0.109606 N 17.493972 19.392577 6.212640 -0.265253 N 18.918069 16.107666 10.003652 -0.360576 N 19.647962 19.139177 10.353875 -0.356915 N 20.306152 17.842106 7.509040 -0.355266 N 17.213269 18.244389 8.405074 -0.360250 N 17.486577 6.219704 1.820946 -0.290803 N 33.848411 13.843221 20.905701 -0.112861 N 39.003967 13.860300 22.755264 -0.109606 N 22.200660 3.525130 0.757152 -0.265250 N 33.285717 14.032203 26.132783 -0.360575 N 34.750006 12.267504 23.991018 -0.356915 N 36.323939 14.853292 25.013331 -0.355265 N 19.747639 3.095001 0.796795 -0.360251 N 14.667323 3.790039 5.257011 -0.290802 N 30.459389 24.324491 6.082947 -0.112857 N 25.303833 26.073969 5.482529 -0.109606 N 9.953240 1.888893 3.071140 -0.265251 N 31.022083 29.315625 4.518761 -0.360576 N 29.557794 26.708117 3.568907 -0.356916 N 27.983861 28.533892 5.666041 -0.355266 N 12.406261 1.782893 2.652396 -0.360250 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 22.021241 16.099683 4.140972 0.653104 113.689998 0.21126508E+04 0.69131881E+05 18.644667 14.717372 0.587271 2.020103 0.994416 49.893480 137.037320 0.486846 0.384471 -1.158080 -0.017337 0.008027 0.008515 0.020916 0.009595 0.000249 -0.028610 -0.010523 -0.086341 -0.042406 0.006682 0.035724 23.007338 23.375457 -0.301501 -1.112169 24.987065 3.854150 20.659490 0.000000 2 Zn 38.067967 18.592837 25.557042 0.653105 113.689625 0.21126386E+04 0.69131359E+05 18.644602 14.717308 0.587264 2.020102 0.994416 49.893401 137.036833 0.486848 0.384470 -1.158081 -0.002316 -0.019369 0.007531 0.020910 -0.023348 -0.023046 -0.012708 0.034462 0.017387 -0.042411 0.006687 0.035724 23.007272 18.468235 -0.193072 -1.035428 26.748109 1.496674 23.805473 0.000000 3 Zn 26.239833 30.293023 9.010481 0.653106 113.689414 0.21126399E+04 0.69131404E+05 18.644572 14.717311 0.587268 2.020102 0.994416 49.893397 137.036761 0.486848 0.384470 -1.158081 0.002314 0.000643 -0.020778 0.020916 0.029505 0.014327 -0.018032 0.019404 -0.027778 -0.042406 0.006688 0.035718 23.007208 18.468214 1.040524 -0.163222 25.073028 2.088829 25.480382 0.000000 4 Zn 42.286559 9.270707 13.798603 0.653104 113.689966 0.21126511E+04 0.69131891E+05 18.644658 14.717370 0.587265 2.020102 0.994416 49.893479 137.037317 0.486846 0.384471 -1.158080 0.017337 0.010698 0.004731 0.020915 -0.003442 -0.008969 -0.007032 0.050513 0.096752 -0.042409 0.006683 0.035725 23.007315 23.375346 1.148929 -0.086502 23.562917 4.357689 22.083683 0.000000 5 Zn 29.221786 13.427943 25.557042 0.653106 113.689405 0.21126398E+04 0.69131397E+05 18.644571 14.717310 0.587268 2.020102 0.994416 49.893398 137.036763 0.486848 0.384470 -1.158081 -0.015622 0.011691 0.007533 0.020916 0.026593 0.000515 0.026309 0.023201 0.017388 -0.042406 0.006688 0.035718 23.007206 24.845170 -3.488797 1.813821 20.371063 0.148389 23.805385 0.000000 6 Zn 35.086014 28.571392 4.140972 0.653104 113.689956 0.21126508E+04 0.69131880E+05 18.644657 14.717369 0.587265 2.020102 0.994416 49.893480 137.037322 0.486846 0.384471 -1.158080 0.015620 0.011001 0.008509 0.020915 -0.009356 -0.024905 0.014084 -0.011375 -0.086342 -0.042409 0.006683 0.035725 23.007314 24.845145 -0.547163 3.893855 23.517222 -0.964025 20.659575 0.000000 7 Zn 19.039289 14.435601 13.798603 0.653104 113.689998 0.21126503E+04 0.69131860E+05 18.644666 14.717369 0.587271 2.020103 0.994416 49.893481 137.037319 0.486846 0.384471 -1.158080 0.000602 -0.020366 0.004729 0.020916 0.023588 -0.001608 0.011279 -0.019308 0.096759 -0.042406 0.006682 0.035724 23.007340 22.520856 -0.655661 3.817122 24.417431 -2.103952 22.083732 0.000000 8 Zn 45.268511 17.821314 9.010481 0.653105 113.689633 0.21126384E+04 0.69131351E+05 18.644603 14.717307 0.587264 2.020102 0.994416 49.893402 137.036840 0.486848 0.384470 -1.158081 -0.000601 -0.002328 -0.020771 0.020910 -0.006352 -0.022781 -0.003395 -0.060816 -0.027782 -0.042411 0.006687 0.035724 23.007276 22.520762 -3.380294 1.890570 21.020621 -0.903185 25.480444 0.000000 9 Zn 35.135853 31.985880 13.798603 0.653105 113.689619 0.21126386E+04 0.69131358E+05 18.644602 14.717308 0.587264 2.020102 0.994416 49.893399 137.036829 0.486848 0.384470 -1.158081 -0.017932 0.009660 0.004729 0.020910 -0.020157 0.010572 -0.004251 -0.031216 0.096751 -0.042411 0.006687 0.035724 23.007271 24.510923 -0.493344 -3.730740 22.427064 -2.253728 22.083826 0.000000 10 Zn 24.953356 7.577850 9.010481 0.653104 113.689995 0.21126510E+04 0.69131889E+05 18.644667 14.717373 0.587271 2.020103 0.994416 49.893480 137.037319 0.486846 0.384471 -1.158080 -0.001717 0.001686 -0.020778 0.020916 -0.023162 0.008445 0.021423 0.041403 -0.027775 -0.042406 0.006682 0.035724 23.007338 24.323071 2.339754 -1.727281 19.218405 -1.185748 25.480537 0.000000 11 Zn 29.171947 23.671407 25.557042 0.653104 113.689957 0.21126507E+04 0.69131879E+05 18.644657 14.717369 0.587265 2.020102 0.994416 49.893479 137.037319 0.486846 0.384471 -1.158080 0.017934 0.007682 0.007536 0.020915 -0.003252 0.022524 -0.013604 -0.057672 0.017390 -0.042409 0.006684 0.035725 23.007314 24.511020 3.681678 -0.778494 20.705285 -1.644959 23.805639 0.000000 12 Zn 39.354444 11.021113 4.140972 0.653106 113.689433 0.21126402E+04 0.69131415E+05 18.644575 14.717312 0.587267 2.020102 0.994416 49.893399 137.036769 0.486848 0.384470 -1.158081 0.001714 -0.019029 0.008512 0.020916 -0.000251 0.024648 0.014522 0.021882 -0.086339 -0.042406 0.006688 0.035718 23.007212 24.322940 0.848667 -2.781694 24.039299 -2.890253 20.659396 0.000000 13 Zn 39.354444 26.107012 22.112577 0.653104 113.690001 0.21126507E+04 0.69131876E+05 18.644667 14.717372 0.587271 2.020103 0.994416 49.893479 137.037316 0.486846 0.384471 -1.158080 0.001717 0.019027 -0.008515 0.020916 0.000241 -0.024652 0.014521 0.021881 -0.086341 -0.042406 0.006682 0.035724 23.007340 24.323068 -0.848580 2.781707 24.039460 -2.890250 20.659491 0.000000 14 Zn 29.171947 13.456718 0.696507 0.653105 113.689623 0.21126389E+04 0.69131372E+05 18.644602 14.717309 0.587264 2.020102 0.994416 49.893401 137.036838 0.486848 0.384470 -1.158081 0.017932 -0.007678 -0.007531 0.020910 0.003248 -0.022528 -0.013604 -0.057671 0.017387 -0.042411 0.006687 0.035724 23.007272 24.510932 -3.681832 0.778442 20.705411 -1.645037 23.805474 0.000000 15 Zn 24.953356 29.550275 17.243068 0.653106 113.689417 0.21126403E+04 0.69131419E+05 18.644573 14.717313 0.587267 2.020102 0.994416 49.893397 137.036763 0.486848 0.384470 -1.158081 -0.001714 -0.001682 0.020778 0.020916 0.023155 -0.008452 0.021423 0.041402 -0.027778 -0.042406 0.006688 0.035718 23.007208 24.322942 -2.339713 1.727359 19.218299 -1.185771 25.480384 0.000000 16 Zn 35.135853 5.142245 12.454946 0.653104 113.689960 0.21126506E+04 0.69131871E+05 18.644657 14.717368 0.587265 2.020102 0.994416 49.893479 137.037316 0.486846 0.384471 -1.158080 -0.017934 -0.009665 -0.004731 0.020915 0.020152 -0.010575 -0.004251 -0.031218 0.096752 -0.042409 0.006683 0.035725 23.007314 24.511012 0.493245 3.730612 22.427246 -2.253758 22.083684 0.000000 17 Zn 38.067967 18.535288 0.696507 0.653106 113.689411 0.21126398E+04 0.69131397E+05 18.644572 14.717310 0.587268 2.020102 0.994416 49.893397 137.036759 0.486848 0.384470 -1.158081 -0.002314 0.019375 -0.007533 0.020916 0.023343 0.023042 -0.012709 0.034460 0.017388 -0.042406 0.006687 0.035718 23.007207 18.468210 0.192948 1.035425 26.748032 1.496626 23.805379 0.000000 18 Zn 22.021241 21.028442 22.112577 0.653104 113.689977 0.21126510E+04 0.69131889E+05 18.644658 14.717369 0.587265 2.020102 0.994416 49.893482 137.037327 0.486846 0.384471 -1.158080 -0.017337 -0.008026 -0.008509 0.020915 -0.009603 -0.000255 -0.028610 -0.010518 -0.086341 -0.042408 0.006683 0.035725 23.007316 23.375343 0.301434 1.112052 24.987029 3.854187 20.659577 0.000000 19 Zn 42.286559 27.857418 12.454946 0.653104 113.689991 0.21126510E+04 0.69131888E+05 18.644666 14.717372 0.587271 2.020103 0.994416 49.893479 137.037312 0.486846 0.384471 -1.158080 0.017337 -0.010704 -0.004729 0.020916 0.003434 0.008964 -0.007031 0.050510 0.096759 -0.042406 0.006682 0.035724 23.007336 23.375460 -1.149061 0.086478 23.562820 4.357698 22.083728 0.000000 20 Zn 26.239833 6.835102 17.243068 0.653105 113.689631 0.21126389E+04 0.69131369E+05 18.644602 14.717309 0.587264 2.020102 0.994416 49.893402 137.036837 0.486848 0.384470 -1.158081 0.002316 -0.000644 0.020771 0.020910 -0.029510 -0.014331 -0.018031 0.019405 -0.027782 -0.042411 0.006687 0.035724 23.007273 18.468239 -1.040568 0.163106 25.073151 2.088862 25.480430 0.000000 21 Zn 19.039289 22.692524 12.454946 0.653105 113.689626 0.21126382E+04 0.69131345E+05 18.644602 14.717306 0.587264 2.020102 0.994416 49.893400 137.036830 0.486848 0.384470 -1.158081 0.000601 0.020360 -0.004729 0.020910 -0.023595 0.001605 0.011281 -0.019305 0.096751 -0.042411 0.006687 0.035724 23.007275 22.520769 0.655677 -3.817163 24.417229 -2.104053 22.083827 0.000000 22 Zn 45.268511 19.306811 17.243068 0.653104 113.689997 0.21126503E+04 0.69131860E+05 18.644666 14.717370 0.587271 2.020103 0.994416 49.893481 137.037323 0.486846 0.384471 -1.158080 -0.000602 0.002330 0.020778 0.020916 0.006347 0.022775 -0.003398 -0.060819 -0.027775 -0.042406 0.006682 0.035724 23.007340 22.520848 3.380260 -1.890540 21.020621 -0.903013 25.480550 0.000000 23 Zn 29.221786 23.700182 0.696507 0.653104 113.689950 0.21126504E+04 0.69131863E+05 18.644656 14.717367 0.587265 2.020102 0.994416 49.893479 137.037316 0.486846 0.384471 -1.158080 -0.015620 -0.011690 -0.007536 0.020915 -0.026599 -0.000519 0.026309 0.023203 0.017390 -0.042409 0.006683 0.035725 23.007313 24.845135 3.488773 -1.813823 20.371161 0.148283 23.805643 0.000000 24 Zn 35.086014 8.556733 22.112577 0.653106 113.689407 0.21126401E+04 0.69131411E+05 18.644572 14.717312 0.587267 2.020102 0.994416 49.893398 137.036767 0.486848 0.384470 -1.158081 0.015622 -0.010999 -0.008512 0.020916 0.009350 0.024900 0.014085 -0.011375 -0.086339 -0.042406 0.006687 0.035718 23.007207 24.845179 0.547154 -3.893878 23.517047 -0.963893 20.659393 0.000000 25 Zn 42.286559 21.028442 22.112577 0.653105 113.689818 0.21126473E+04 0.69131734E+05 18.644645 14.717358 0.587273 2.020104 0.994416 49.893440 137.037153 0.486846 0.384471 -1.158080 0.017336 -0.008027 -0.008516 0.020916 0.009596 0.000250 -0.028610 -0.010523 -0.086341 -0.042406 0.006683 0.035724 23.007309 23.375431 -0.301499 -1.112159 24.987032 3.854146 20.659463 0.000000 26 Zn 26.239833 18.535288 0.696507 0.653106 113.689441 0.21126350E+04 0.69131209E+05 18.644580 14.717293 0.587266 2.020103 0.994416 49.893360 137.036663 0.486848 0.384470 -1.158081 0.002316 0.019369 -0.007530 0.020910 -0.023348 -0.023045 -0.012708 0.034462 0.017388 -0.042411 0.006687 0.035724 23.007243 18.468209 -0.193075 -1.035421 26.748070 1.496673 23.805450 0.000000 27 Zn 38.067967 6.835102 17.243068 0.653107 113.689235 0.21126364E+04 0.69131257E+05 18.644551 14.717297 0.587270 2.020104 0.994416 49.893357 137.036595 0.486848 0.384470 -1.158081 -0.002314 -0.000643 0.020778 0.020916 0.029505 0.014327 -0.018032 0.019404 -0.027779 -0.042406 0.006688 0.035718 23.007180 18.468188 1.040518 -0.163217 25.073003 2.088823 25.480347 0.000000 28 Zn 22.021241 27.857418 12.454946 0.653105 113.689786 0.21126475E+04 0.69131743E+05 18.644636 14.717356 0.587268 2.020103 0.994416 49.893439 137.037149 0.486846 0.384471 -1.158080 -0.017337 -0.010699 -0.004731 0.020915 -0.003442 -0.008969 -0.007032 0.050514 0.096752 -0.042409 0.006684 0.035725 23.007286 23.375319 1.148919 -0.086500 23.562887 4.357684 22.083652 0.000000 29 Zn 35.086014 23.700182 0.696507 0.653107 113.689220 0.21126361E+04 0.69131244E+05 18.644550 14.717296 0.587270 2.020104 0.994416 49.893356 137.036593 0.486848 0.384470 -1.158081 0.015622 -0.011691 -0.007532 0.020916 0.026593 0.000515 0.026309 0.023201 0.017389 -0.042406 0.006688 0.035718 23.007178 24.845138 -3.488791 1.813817 20.371032 0.148384 23.805362 0.000000 30 Zn 29.221786 8.556733 22.112577 0.653105 113.689780 0.21126473E+04 0.69131736E+05 18.644636 14.717355 0.587268 2.020103 0.994416 49.893441 137.037160 0.486846 0.384471 -1.158080 -0.015620 -0.011001 -0.008510 0.020915 -0.009356 -0.024905 0.014084 -0.011375 -0.086342 -0.042409 0.006684 0.035725 23.007286 24.845113 -0.547161 3.893848 23.517196 -0.964032 20.659549 0.000000 31 Zn 45.268511 22.692524 12.454946 0.653105 113.689807 0.21126465E+04 0.69131703E+05 18.644644 14.717355 0.587273 2.020104 0.994416 49.893438 137.037144 0.486846 0.384471 -1.158080 -0.000602 0.020366 -0.004729 0.020916 0.023589 -0.001608 0.011279 -0.019308 0.096759 -0.042407 0.006683 0.035724 23.007310 22.520835 -0.655655 3.817117 24.417395 -2.103951 22.083701 0.000000 32 Zn 19.039289 19.306811 17.243068 0.653106 113.689458 0.21126350E+04 0.69131209E+05 18.644582 14.717294 0.587266 2.020103 0.994416 49.893363 137.036679 0.486848 0.384470 -1.158081 0.000601 0.002328 0.020771 0.020910 -0.006352 -0.022781 -0.003395 -0.060815 -0.027782 -0.042411 0.006687 0.035724 23.007248 22.520742 -3.380291 1.890562 21.020592 -0.903186 25.480410 0.000000 33 Zn 29.171947 5.142245 12.454946 0.653106 113.689443 0.21126351E+04 0.69131213E+05 18.644580 14.717294 0.587266 2.020103 0.994416 49.893360 137.036664 0.486848 0.384470 -1.158081 0.017932 -0.009659 -0.004729 0.020910 -0.020157 0.010572 -0.004251 -0.031217 0.096750 -0.042411 0.006687 0.035724 23.007242 24.510886 -0.493341 -3.730737 22.427045 -2.253724 22.083796 0.000000 34 Zn 39.354444 29.550275 17.243068 0.653105 113.689813 0.21126474E+04 0.69131739E+05 18.644645 14.717359 0.587273 2.020104 0.994416 49.893439 137.037150 0.486846 0.384471 -1.158080 0.001717 -0.001686 0.020778 0.020916 -0.023162 0.008445 0.021423 0.041403 -0.027776 -0.042407 0.006683 0.035724 23.007309 24.323041 2.339757 -1.727279 19.218384 -1.185741 25.480501 0.000000 35 Zn 35.135853 13.456718 0.696507 0.653105 113.689781 0.21126473E+04 0.69131734E+05 18.644636 14.717355 0.587268 2.020103 0.994416 49.893440 137.037156 0.486846 0.384471 -1.158080 -0.017934 -0.007682 -0.007535 0.020915 -0.003253 0.022524 -0.013604 -0.057673 0.017392 -0.042409 0.006684 0.035725 23.007287 24.510984 3.681674 -0.778496 20.705259 -1.644953 23.805617 0.000000 36 Zn 24.953356 26.107012 22.112577 0.653107 113.689244 0.21126365E+04 0.69131260E+05 18.644553 14.717298 0.587270 2.020104 0.994416 49.893356 137.036595 0.486848 0.384470 -1.158081 -0.001714 0.019029 -0.008512 0.020916 -0.000251 0.024648 0.014522 0.021882 -0.086340 -0.042406 0.006688 0.035718 23.007182 24.322909 0.848663 -2.781696 24.039269 -2.890243 20.659369 0.000000 37 Zn 24.953356 11.021113 4.140972 0.653105 113.689825 0.21126473E+04 0.69131733E+05 18.644646 14.717358 0.587273 2.020104 0.994416 49.893440 137.037153 0.486846 0.384471 -1.158080 -0.001717 -0.019027 0.008516 0.020916 0.000241 -0.024652 0.014521 0.021881 -0.086341 -0.042407 0.006683 0.035724 23.007312 24.323038 -0.848576 2.781709 24.039431 -2.890240 20.659465 0.000000 38 Zn 35.135853 23.671407 25.557042 0.653106 113.689439 0.21126353E+04 0.69131221E+05 18.644581 14.717295 0.587266 2.020103 0.994416 49.893360 137.036668 0.486848 0.384470 -1.158081 -0.017932 0.007679 0.007530 0.020910 0.003248 -0.022528 -0.013604 -0.057671 0.017388 -0.042411 0.006687 0.035724 23.007243 24.510895 -3.681828 0.778445 20.705384 -1.645031 23.805451 0.000000 39 Zn 39.354444 7.577850 9.010481 0.653107 113.689242 0.21126369E+04 0.69131275E+05 18.644552 14.717299 0.587270 2.020104 0.994416 49.893358 137.036601 0.486848 0.384470 -1.158081 0.001714 0.001682 -0.020778 0.020916 0.023155 -0.008452 0.021424 0.041402 -0.027779 -0.042406 0.006688 0.035718 23.007181 24.322913 -2.339716 1.727356 19.218280 -1.185764 25.480349 0.000000 40 Zn 29.171947 31.985880 13.798603 0.653105 113.689777 0.21126470E+04 0.69131721E+05 18.644635 14.717354 0.587268 2.020103 0.994416 49.893438 137.037146 0.486846 0.384471 -1.158080 0.017934 0.009665 0.004731 0.020915 0.020152 -0.010575 -0.004251 -0.031219 0.096752 -0.042409 0.006684 0.035725 23.007285 24.510974 0.493241 3.730609 22.427227 -2.253755 22.083654 0.000000 41 Zn 26.239833 18.592837 25.557042 0.653107 113.689232 0.21126363E+04 0.69131251E+05 18.644551 14.717297 0.587270 2.020104 0.994416 49.893357 137.036595 0.486848 0.384470 -1.158081 0.002314 -0.019375 0.007532 0.020916 0.023343 0.023042 -0.012709 0.034460 0.017389 -0.042406 0.006688 0.035718 23.007179 18.468186 0.192951 1.035418 26.747995 1.496625 23.805358 0.000000 42 Zn 42.286559 16.099683 4.140972 0.653105 113.689792 0.21126474E+04 0.69131736E+05 18.644637 14.717355 0.587268 2.020103 0.994416 49.893440 137.037156 0.486846 0.384471 -1.158080 0.017337 0.008027 0.008510 0.020915 -0.009603 -0.000256 -0.028610 -0.010518 -0.086342 -0.042409 0.006684 0.035725 23.007288 23.375317 0.301432 1.112042 24.986996 3.854184 20.659550 0.000000 43 Zn 22.021241 9.270707 13.798603 0.653105 113.689817 0.21126476E+04 0.69131745E+05 18.644645 14.717359 0.587273 2.020104 0.994416 49.893440 137.037152 0.486846 0.384471 -1.158080 -0.017336 0.010704 0.004729 0.020916 0.003434 0.008964 -0.007031 0.050510 0.096758 -0.042407 0.006683 0.035724 23.007308 23.375435 -1.149051 0.086476 23.562791 4.357693 22.083700 0.000000 44 Zn 38.067967 30.293023 9.010481 0.653106 113.689445 0.21126352E+04 0.69131216E+05 18.644581 14.717294 0.587266 2.020103 0.994416 49.893360 137.036665 0.486848 0.384470 -1.158081 -0.002316 0.000643 -0.020772 0.020910 -0.029510 -0.014331 -0.018031 0.019405 -0.027782 -0.042411 0.006687 0.035724 23.007244 18.468213 -1.040562 0.163102 25.073125 2.088856 25.480394 0.000000 45 Zn 45.268511 14.435601 13.798603 0.653106 113.689447 0.21126348E+04 0.69131199E+05 18.644581 14.717293 0.587266 2.020103 0.994416 49.893360 137.036666 0.486848 0.384470 -1.158081 -0.000601 -0.020360 0.004729 0.020910 -0.023596 0.001605 0.011281 -0.019305 0.096750 -0.042411 0.006687 0.035724 23.007247 22.520749 0.655671 -3.817158 24.417194 -2.104052 22.083798 0.000000 46 Zn 19.039289 17.821314 9.010481 0.653105 113.689815 0.21126467E+04 0.69131710E+05 18.644645 14.717356 0.587273 2.020104 0.994416 49.893440 137.037155 0.486846 0.384471 -1.158080 0.000602 -0.002330 -0.020778 0.020916 0.006347 0.022775 -0.003398 -0.060819 -0.027776 -0.042407 0.006683 0.035724 23.007312 22.520828 3.380258 -1.890533 21.020591 -0.903014 25.480515 0.000000 47 Zn 35.086014 13.427943 25.557042 0.653105 113.689771 0.21126469E+04 0.69131717E+05 18.644634 14.717353 0.587268 2.020103 0.994416 49.893439 137.037151 0.486846 0.384471 -1.158080 0.015620 0.011690 0.007535 0.020915 -0.026599 -0.000519 0.026309 0.023203 0.017392 -0.042409 0.006684 0.035725 23.007285 24.845103 3.488767 -1.813818 20.371131 0.148278 23.805622 0.000000 48 Zn 29.221786 28.571392 4.140972 0.653107 113.689227 0.21126366E+04 0.69131262E+05 18.644550 14.717298 0.587270 2.020104 0.994416 49.893358 137.036599 0.486848 0.384470 -1.158081 -0.015622 0.010998 0.008512 0.020916 0.009350 0.024901 0.014085 -0.011375 -0.086340 -0.042406 0.006688 0.035718 23.007178 24.845146 0.547152 -3.893870 23.517021 -0.963899 20.659366 0.000000 49 H 18.671770 12.042507 5.833539 0.086130 1.255685 0.88597276E+01 0.88535948E+02 1.868993 1.697719 -0.919756 2.426006 0.998006 3.551409 9.779710 0.502417 1.219951 -0.723050 -0.038351 0.003412 0.008730 0.039480 -0.002333 -0.006447 -0.005726 0.002036 -0.062745 -0.023276 0.010032 0.013244 1.993952 2.652399 -0.046732 -0.445700 1.511284 0.092109 1.818172 0.000000 50 H 24.414456 16.431052 6.219466 0.129049 1.302318 0.94750382E+01 0.96444500E+02 1.951715 1.792244 -0.918166 2.460050 0.998451 3.365384 9.403037 0.473331 1.271289 -0.714473 -0.026033 -0.013103 0.031339 0.042797 0.006769 -0.006318 -0.007556 0.005402 0.043790 -0.014899 -0.004526 0.019425 2.051063 2.261539 0.291638 -0.643499 1.734458 -0.287916 2.157190 0.000000 51 H 22.732807 19.180389 4.245199 0.116916 1.192160 0.82743135E+01 0.82736337E+02 1.930890 1.734543 -1.178395 2.327845 0.994397 3.694800 10.783471 0.449234 1.363545 -0.690875 0.020141 -0.005700 -0.033838 0.039789 0.004074 -0.011393 -0.000982 -0.005342 0.020677 -0.013473 -0.000611 0.014084 2.105665 2.083174 -0.093447 -0.813388 1.692711 0.242910 2.541111 0.000000 52 H 18.144446 19.791147 2.924645 0.093641 1.290286 0.90989449E+01 0.90669889E+02 1.846842 1.679472 -0.817919 2.480333 0.998926 3.365278 8.971708 0.528748 1.162480 -0.738801 -0.006824 0.038040 0.017923 0.042600 -0.009442 0.013347 0.009259 -0.011009 -0.006117 -0.022653 0.010066 0.012587 1.914852 1.625078 -0.295338 -0.275769 2.154106 0.581647 1.965370 -0.000001 53 H 18.266631 9.283888 3.386708 0.086131 1.255686 0.88597463E+01 0.88536400E+02 1.869016 1.697737 -0.919745 2.426012 0.998006 3.551416 9.779823 0.502406 1.219975 -0.723045 -0.005158 -0.028532 0.026795 0.039480 -0.010981 -0.012563 -0.010150 -0.010478 0.000961 -0.023277 0.010033 0.013244 1.993978 1.629054 0.337724 -0.173857 2.296362 -0.547272 2.056519 0.000000 54 H 36.562200 18.773836 22.753951 0.129048 1.302354 0.94754356E+01 0.96450435E+02 1.951820 1.792333 -0.918184 2.460043 0.998451 3.365531 9.403820 0.473294 1.271363 -0.714456 -0.033153 -0.021068 0.016987 0.042797 0.012643 -0.002165 -0.001416 0.022775 -0.012799 -0.014898 -0.004525 0.019424 2.051176 2.287861 0.484948 -0.506873 1.949005 -0.354501 1.916663 0.000000 55 H 39.761513 16.900722 23.489050 0.116915 1.192176 0.82744523E+01 0.82738100E+02 1.930911 1.734560 -1.178404 2.327840 0.994397 3.694820 10.783566 0.449230 1.363549 -0.690874 0.024337 0.031380 -0.002479 0.039789 0.009412 -0.007619 0.002202 0.003666 -0.020572 -0.013472 -0.000611 0.014083 2.105689 2.029316 0.744959 -0.220558 2.678798 -0.124765 1.608954 0.000000 56 H 25.115411 5.184943 1.134153 0.093641 1.290303 0.90990851E+01 0.90671654E+02 1.846860 1.679486 -0.817925 2.480330 0.998926 3.365295 8.971777 0.528745 1.162482 -0.738801 0.007328 -0.037748 -0.018334 0.042600 -0.010216 0.012801 0.007957 -0.014689 0.003419 -0.022653 0.010066 0.012587 1.914872 1.479912 0.117216 0.015949 2.678905 0.344794 1.585797 -0.000001 57 H 13.887269 6.287648 7.624031 0.086131 1.255683 0.88597131E+01 0.88535719E+02 1.868988 1.697715 -0.919749 2.426009 0.998006 3.551393 9.779644 0.502419 1.219947 -0.723051 0.005158 0.015752 -0.035832 0.039480 0.015504 0.006164 -0.006400 0.000131 0.032790 -0.023276 0.010032 0.013244 1.993945 1.629030 0.051337 -0.376351 1.739160 -0.350272 2.613647 0.000000 58 H 27.745600 27.710576 10.115492 0.129048 1.302305 0.94748960E+01 0.96442298E+02 1.951666 1.792202 -0.918171 2.460048 0.998451 3.365356 9.402797 0.473350 1.271249 -0.714482 0.033154 0.008992 -0.025525 0.042797 -0.002178 -0.012643 -0.002667 0.019231 -0.023439 -0.014902 -0.004524 0.019426 2.051007 2.287666 0.316199 -0.626096 1.697312 -0.265526 2.168045 0.000000 59 H 24.546287 27.779263 8.104471 0.116916 1.192164 0.82743470E+01 0.82736808E+02 1.930900 1.734552 -1.178392 2.327846 0.994397 3.694802 10.783508 0.449230 1.363553 -0.690874 -0.024338 0.008123 0.030412 0.039789 0.004044 -0.011415 0.004370 0.009794 -0.002184 -0.013472 -0.000612 0.014084 2.105678 2.029304 -0.040375 -0.775867 1.649399 0.239178 2.638329 0.000000 60 H 7.038489 2.797604 4.510360 0.093640 1.290383 0.90998441E+01 0.90682533E+02 1.847067 1.679656 -0.817945 2.480320 0.998926 3.365444 8.972799 0.528662 1.162620 -0.738767 -0.007328 -0.029867 -0.029477 0.042599 -0.008667 0.013895 0.007958 -0.014681 0.003448 -0.022651 0.010068 0.012584 1.915095 1.480058 -0.054125 -0.105223 1.924192 0.611812 2.341036 -0.000001 61 H 13.482130 9.514082 9.409272 0.086130 1.255690 0.88597911E+01 0.88537038E+02 1.869028 1.697748 -0.919752 2.426008 0.998006 3.551422 9.779878 0.502401 1.219984 -0.723043 0.038351 0.009368 0.000307 0.039480 0.006856 0.000049 0.005086 0.032617 0.028997 -0.023276 0.010033 0.013243 1.993991 2.652457 0.435801 -0.104511 1.842003 -0.024806 1.487514 0.000000 62 H 39.893344 11.340786 13.418189 0.129049 1.302341 0.94752725E+01 0.96447741E+02 1.951760 1.792283 -0.918160 2.460054 0.998451 3.365431 9.403293 0.473318 1.271313 -0.714468 0.026033 0.025179 -0.022802 0.042798 0.003699 -0.008489 -0.013609 -0.011709 -0.007546 -0.014901 -0.004526 0.019427 2.051111 2.261593 0.509500 -0.489474 1.929300 -0.356799 1.962439 0.000000 63 H 41.574993 10.395875 16.668378 0.116915 1.192160 0.82743194E+01 0.82736553E+02 1.930906 1.734557 -1.178396 2.327843 0.994397 3.694799 10.783539 0.449226 1.363565 -0.690871 -0.020141 -0.033803 0.005905 0.039789 0.009382 -0.007640 -0.003174 -0.011541 0.002081 -0.013473 -0.000611 0.014084 2.105684 2.083192 0.798027 -0.183030 2.599547 -0.077697 1.634313 0.000000 64 H 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0.116915 1.192160 0.82743212E+01 0.82736577E+02 1.930906 1.734557 -1.178397 2.327843 0.994397 3.694799 10.783540 0.449226 1.363566 -0.690871 0.020141 0.005700 0.033838 0.039789 -0.004075 0.011392 -0.000982 -0.005342 0.020679 -0.013473 -0.000611 0.014084 2.105684 2.083192 0.093446 0.813397 1.692726 0.242912 2.541135 0.000000 120 H 50.298346 17.336978 23.328904 0.093641 1.290293 0.90989957E+01 0.90670512E+02 1.846846 1.679474 -0.817930 2.480327 0.998926 3.365294 8.971753 0.528748 1.162477 -0.738802 -0.006824 -0.038039 -0.017922 0.042600 0.009443 -0.013348 0.009258 -0.011009 -0.006116 -0.022653 0.010066 0.012586 1.914856 1.625082 0.295340 0.275771 2.154112 0.581650 1.965375 -0.000001 121 H 45.636030 27.614043 16.844277 0.086130 1.255683 0.88597123E+01 0.88535747E+02 1.868990 1.697716 -0.919755 2.426006 0.998006 3.551407 9.779698 0.502418 1.219949 -0.723051 0.038351 -0.009368 -0.000307 0.039480 -0.006856 -0.000051 0.005086 0.032617 0.028997 -0.023276 0.010032 0.013244 1.993948 2.652395 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0.58373835E+03 0.14517989E+05 10.298644 7.786651 0.032683 2.016842 0.998604 29.534809 82.504546 0.632271 0.389506 -1.101123 0.046014 -0.023033 0.069720 0.086653 0.024024 -0.020215 -0.016949 0.071011 -0.046670 -0.040737 -0.017980 0.058717 11.915887 12.549479 -0.022541 2.391227 9.030158 -5.350642 14.168023 0.000000 1193 N 14.667323 3.790039 5.257011 -0.290802 36.035207 0.51480853E+03 0.12360477E+05 8.938259 7.253982 0.535948 2.164843 0.999653 28.754873 77.946710 0.665546 0.383300 -1.109777 0.231129 0.020151 0.010177 0.232229 0.016815 0.001273 0.016768 -0.383429 0.247499 -0.233701 0.078609 0.155092 10.006009 8.731239 0.105738 -0.477748 14.250093 3.603350 7.036695 -0.000000 1194 N 30.459389 24.324491 6.082947 -0.112857 29.587300 0.44509636E+03 0.10376939E+05 7.968643 6.891253 0.104797 2.043739 0.999521 27.494513 75.131462 0.656625 0.400105 -1.090318 -0.072922 0.022673 -0.283747 0.293844 0.003751 -0.089294 0.043163 -0.002901 -0.717227 -0.264919 0.123306 0.141614 8.138167 5.523384 -1.019383 0.346023 11.074909 1.131224 7.816209 0.000000 1195 N 25.303833 26.073969 5.482529 -0.109606 33.833558 0.45366894E+03 0.10587131E+05 8.656004 6.880565 0.141909 2.053527 0.999639 27.352280 73.858547 0.670697 0.391328 -1.100547 0.098374 0.193701 0.158049 0.268658 -0.092449 -0.075418 -0.140303 0.124597 0.042270 -0.224755 0.104416 0.120339 9.951842 9.985630 1.476487 -4.426625 8.745013 2.312216 11.124883 0.000001 1196 N 9.953240 1.888893 3.071140 -0.265251 35.066839 0.50875013E+03 0.12141010E+05 8.731427 7.189426 0.616827 2.202972 0.999678 28.017924 74.951469 0.673660 0.380991 -1.114924 -0.017944 0.127092 -0.163000 0.207469 -0.008152 0.004474 0.118065 0.156729 -0.325360 -0.191877 0.058845 0.133032 9.313050 12.918175 -1.717799 -1.708895 6.610200 -1.820629 8.410774 -0.000000 1197 N 31.022083 29.315625 4.518761 -0.360576 43.707199 0.55728726E+03 0.13691789E+05 10.283335 7.572103 0.061114 2.026507 0.998847 29.255147 81.059261 0.646160 0.385820 -1.104436 0.070438 0.039240 0.026261 0.084800 -0.033724 -0.000577 0.021545 -0.038737 -0.053207 -0.037048 -0.015878 0.052926 12.590546 17.638749 2.761009 0.893952 13.704529 2.960309 6.428360 0.000000 1198 N 29.557794 26.708117 3.568907 -0.356916 42.880864 0.59062345E+03 0.14745433E+05 10.211935 7.844469 -0.024748 1.997066 0.997926 29.681181 83.313102 0.627930 0.390704 -1.099302 0.000436 -0.100049 0.000929 0.100054 -0.015072 0.021445 -0.007190 -0.012610 0.139579 -0.042021 -0.011817 0.053839 12.519463 6.526985 -1.527377 0.447110 19.165444 3.742751 11.865961 -0.000000 1199 N 27.983861 28.533892 5.666041 -0.355266 45.159204 0.59092264E+03 0.14764881E+05 10.603696 7.849229 -0.019730 1.999385 0.997692 29.764418 83.767884 0.626978 0.390980 -1.098356 -0.086044 -0.005789 0.050145 0.099757 0.045244 -0.005822 0.031222 -0.053291 0.004405 -0.060661 -0.001412 0.062072 13.576509 14.211586 1.560333 -7.233386 10.200381 3.062633 16.317558 0.000000 1200 N 12.406261 1.782893 2.652396 -0.360250 43.553511 0.58372840E+03 0.14517646E+05 10.298441 7.786532 0.032720 2.016855 0.998604 29.534549 82.502919 0.632284 0.389501 -1.101130 -0.046013 0.058056 -0.044955 0.086653 0.011041 -0.029397 -0.017005 0.070838 -0.047184 -0.040737 -0.017981 0.058718 11.915623 12.549254 -2.246944 0.818340 10.233836 -5.776099 12.963780 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000008 The total net atomic charge of the unit cell is 0.000037 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= 2097182 The rms potential error without charges in kcal/mol is= 23.72712 The rms potential error with partial charges in kcal/mol is= 9.26523 The RRMSE value at monopole order= 0.39049 The rms potential error with partial charges and cloud penetration in kcal/mol is= 9.25623 The RRMSE value at monopole order with cloud penetration is= 0.39011 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.30921 The RRMSE value at dipole order= 0.05518 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.29965 The RRMSE value at dipole order with cloud penetration= 0.05477 ****************************************************** 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.