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18.415280 -3.975614 18.978613 -0.141595 C 17.310126 -4.505869 18.361825 -0.132506 C 4.233466 -4.170561 21.751908 -0.003251 C 0.514162 -5.053020 22.024285 0.137886 C 1.079544 -6.226599 21.463773 -0.171951 C 0.602811 -7.367688 22.143591 -0.080098 C 0.740709 -0.752494 18.771516 -0.024544 C 19.660301 -0.674516 9.632248 0.140162 C 18.415280 -1.451703 9.578223 -0.219894 C 17.310126 -0.652422 9.427402 0.140746 C 4.233466 -3.755974 8.022746 -0.002576 C 0.514162 -3.550630 7.122326 0.138809 C 1.079544 -2.478423 6.386232 -0.171729 C 0.602811 -2.496618 5.058112 -0.082376 C 0.740709 -2.883912 12.473075 -0.025110 C 11.792240 17.561453 4.867898 0.200749 C 11.792240 8.431447 4.867898 0.200587 C 11.792240 12.996450 12.774716 0.200120 C 1.942390 -4.565003 17.642614 0.200154 C 1.942390 4.565003 17.642614 0.200444 C 1.942390 0.000000 9.735796 0.200651 C 7.907460 4.565003 17.642614 0.200325 C 7.907460 -4.565003 17.642614 0.200232 C 7.907460 0.000000 9.735796 0.200679 C 17.757310 8.431447 4.867898 0.200692 C 17.757310 17.561453 4.867898 0.200617 C 17.757310 12.996450 12.774716 0.200041 C 14.774775 18.961821 7.261891 0.250029 C 14.774775 9.804522 2.458148 0.249815 C 14.774775 10.223008 12.790473 0.251407 C 4.924925 -5.965371 15.248621 0.251889 C 4.924925 3.191928 20.052364 0.252058 C 4.924925 2.773442 9.720039 0.252470 C 4.924925 5.965371 15.248621 0.251235 C 4.924925 -3.191928 20.052364 0.250282 C 4.924925 -2.773442 9.720039 0.249973 C 14.774775 7.031079 7.261891 0.252440 C 14.774775 16.188378 2.458148 0.252770 C 14.774775 15.769892 12.790473 0.251452 C 9.849850 -4.998435 8.657543 0.139097 C 9.849850 9.996869 0.000000 0.141493 C 9.849850 7.998015 13.852969 0.151204 C 0.000000 -7.998015 13.852969 0.152253 C 0.000000 15.996031 0.000000 0.154622 C 0.000000 4.998435 8.657543 0.151587 C 9.849850 -7.998015 13.852969 0.146516 C 9.849850 15.996031 0.000000 0.154518 C 9.849850 4.998435 8.657543 0.157233 C 0.000000 -4.998435 8.657543 0.144567 C 0.000000 9.996869 0.000000 0.141417 C 0.000000 7.998015 13.852969 0.145445 C 11.676012 17.720660 10.231028 0.315439 C 11.676012 12.996450 2.048457 0.315222 C 11.676012 8.272240 10.231028 0.317920 C 1.826162 -4.724210 12.279484 0.315581 C 1.826162 -0.000000 20.462055 0.315230 C 1.826162 4.724210 12.279484 0.314703 C 8.023688 4.724210 12.279484 0.318007 C 8.023688 -0.000000 20.462055 0.315238 C 8.023688 -4.724210 12.279484 0.315298 C 17.873538 8.272240 10.231028 0.314612 C 17.873538 12.996450 2.048457 0.315206 C 17.873538 17.720660 10.231028 0.315713 Br 5.888240 11.031387 13.146139 -0.125266 Br 10.915604 11.772184 18.719742 -0.094118 Br 15.738090 -5.869197 16.126531 -0.126022 Br 1.065754 -10.325680 19.554882 -0.096885 Br 15.738090 3.904134 19.530120 -0.123661 Br 1.065754 9.101414 21.675372 -0.065582 Br 1.065754 1.224266 3.790770 -0.063030 Br 13.811460 5.869197 16.126531 -0.124123 Br 13.811460 -3.904134 19.530120 -0.124733 Br 18.633946 2.670770 2.955630 -0.063920 Br 18.633946 22.097864 0.835140 -0.061648 Br 3.961610 14.961513 13.146139 -0.123540 Br 8.784096 -10.325680 19.554882 -0.094042 Br 8.784096 9.101414 21.675372 -0.065058 Br 13.811460 1.965063 9.364373 -0.122640 Br 8.784096 1.224266 3.790770 -0.065604 Br 3.961610 18.865647 6.383981 -0.119741 Br 3.961610 9.092316 2.980392 -0.119076 Br 18.633946 11.772184 18.719742 -0.091270 Br 5.888240 7.127253 6.383981 -0.122661 Br 10.915604 2.670770 2.955630 -0.066083 Br 5.888240 16.900584 2.980392 -0.122106 Br 10.915604 22.097864 0.835140 -0.061966 Br 15.738090 -1.965063 9.364373 -0.118959 N 11.112601 18.167737 5.827972 -0.362000 N 13.626282 19.641535 7.300159 -0.302260 N 10.679207 20.652659 7.606302 -0.367344 N 11.303688 17.828530 8.990698 -0.318366 N 11.112601 8.959753 3.862804 -0.362066 N 13.626282 9.497806 1.850364 -0.300165 N 10.679207 9.257371 0.821634 -0.364990 N 11.303688 11.868358 2.575203 -0.318349 N 11.112601 11.861860 12.819737 -0.364358 N 13.626282 9.850009 13.359989 -0.300594 N 10.679207 9.079320 14.082576 -0.360365 N 11.303688 9.292462 10.944611 -0.319331 N 1.262751 -5.171287 16.682540 -0.364693 N 3.776432 -6.645085 15.210353 -0.300258 N 0.829357 -7.656209 14.904210 -0.359818 N 1.453838 -4.832080 13.519814 -0.320178 N 1.262751 4.036697 18.647708 -0.364304 N 3.776432 3.498644 20.660148 -0.302855 N 0.829357 3.739079 21.688878 -0.360002 N 1.453838 1.128092 19.935309 -0.321634 N 1.262751 1.134590 9.690775 -0.368103 N 3.776432 3.146441 9.150523 -0.302825 N 0.829357 3.917130 8.427936 -0.359981 N 1.453838 3.703988 11.565901 -0.320856 N 8.587099 5.171287 16.682540 -0.363575 N 6.073418 6.645085 15.210353 -0.300495 N 9.020493 7.656209 14.904210 -0.357841 N 8.396012 4.832080 13.519814 -0.318631 N 8.587099 -4.036697 18.647708 -0.362050 N 6.073418 -3.498644 20.660148 -0.302099 N 9.020493 -3.739079 21.688878 -0.363373 N 8.396012 -1.128092 19.935309 -0.316480 N 8.587099 -1.134590 9.690775 -0.361864 N 6.073418 -3.146441 9.150523 -0.302253 N 9.020493 -3.917130 8.427936 -0.364281 N 8.396012 -3.703988 11.565901 -0.317925 N 18.436949 7.825163 5.827972 -0.367681 N 15.923268 6.351365 7.300159 -0.302937 N 18.870343 5.340241 7.606302 -0.357059 N 18.245862 8.164370 8.990698 -0.320364 N 18.436949 17.033147 3.862804 -0.367714 N 15.923268 16.495094 1.850364 -0.300585 N 18.870343 16.735529 0.821634 -0.354185 N 18.245862 14.124542 2.575203 -0.321133 N 18.436949 14.131040 12.819737 -0.363053 N 15.923268 16.142891 13.359989 -0.300425 N 18.870343 16.913580 14.082576 -0.357786 N 18.245862 16.700438 10.944611 -0.319688 N 8.587099 -5.171287 16.682540 -0.364705 N 6.073418 -6.645085 15.210353 -0.302371 N 9.020493 -7.656209 14.904210 -0.363126 N 8.396012 -4.832080 13.519814 -0.320418 N 8.587099 4.036697 18.647708 -0.364738 N 6.073418 3.498644 20.660148 -0.300594 N 9.020493 3.739079 21.688878 -0.358005 N 8.396012 1.128092 19.935309 -0.322325 N 8.587099 1.134590 9.690775 -0.365166 N 6.073418 3.146441 9.150523 -0.300489 N 9.020493 3.917130 8.427936 -0.356832 N 8.396012 3.703988 11.565901 -0.320497 N 18.436949 18.167737 5.827972 -0.359611 N 15.923268 19.641535 7.300159 -0.299748 N 18.870343 20.652659 7.606302 -0.364088 N 18.245862 17.828530 8.990698 -0.318071 N 18.436949 8.959753 3.862804 -0.359285 N 15.923268 9.497806 1.850364 -0.301989 N 18.870343 9.257371 0.821634 -0.367006 N 18.245862 11.868358 2.575203 -0.317641 N 18.436949 11.861860 12.819737 -0.364821 N 15.923268 9.850009 13.359989 -0.302551 N 18.870343 9.079320 14.082576 -0.363545 N 18.245862 9.292462 10.944611 -0.319677 N 11.112601 7.825163 5.827972 -0.365188 N 13.626282 6.351365 7.300159 -0.300466 N 10.679207 5.340241 7.606302 -0.353755 N 11.303688 8.164370 8.990698 -0.319886 N 11.112601 17.033147 3.862804 -0.364779 N 13.626282 16.495094 1.850364 -0.302488 N 10.679207 16.735529 0.821634 -0.356219 N 11.303688 14.124542 2.575203 -0.320407 N 11.112601 14.131040 12.819737 -0.363460 N 13.626282 16.142891 13.359989 -0.302442 N 10.679207 16.913580 14.082576 -0.361000 N 11.303688 16.700438 10.944611 -0.319848 N 1.262751 5.171287 16.682540 -0.363595 N 3.776432 6.645085 15.210353 -0.302609 N 0.829357 7.656209 14.904210 -0.361181 N 1.453838 4.832080 13.519814 -0.319091 N 1.262751 -4.036697 18.647708 -0.362453 N 3.776432 -3.498644 20.660148 -0.299873 N 0.829357 -3.739079 21.688878 -0.361435 N 1.453838 -1.128092 19.935309 -0.317160 N 1.262751 -1.134590 9.690775 -0.359067 N 3.776432 -3.146441 9.150523 -0.299870 N 0.829357 -3.917130 8.427936 -0.361171 N 1.453838 -3.703988 11.565901 -0.317703 N 14.774775 17.534810 7.288904 0.480617 N 14.774775 10.541421 3.680469 0.480576 N 14.774775 10.913119 11.541140 0.480220 N 4.924925 -4.538360 15.221608 0.480388 N 4.924925 2.455029 18.830043 0.480080 N 4.924925 2.083331 10.969372 0.480111 N 4.924925 4.538360 15.221608 0.480272 N 4.924925 -2.455029 18.830043 0.480629 N 4.924925 -2.083331 10.969372 0.480611 N 14.774775 8.458090 7.288904 0.480109 N 14.774775 15.451479 3.680469 0.480162 N 14.774775 15.079781 11.541140 0.480402 N 12.357622 18.730484 10.814050 0.476639 N 12.357622 12.996450 0.882412 0.475899 N 12.357622 7.262416 10.814050 0.464654 N 2.507772 -5.734034 11.696462 0.475076 N 2.507772 0.000000 21.628100 0.475837 N 2.507772 5.734034 11.696462 0.476669 N 7.342078 5.734034 11.696462 0.464595 N 7.342078 0.000000 21.628100 0.475826 N 7.342078 -5.734034 11.696462 0.476732 N 17.191928 7.262416 10.814050 0.476725 N 17.191928 12.996450 0.882412 0.475895 N 17.191928 18.730484 10.814050 0.474981 O 13.703111 16.942172 7.315916 -0.342907 O 12.603868 19.745506 10.145488 -0.355637 O 13.703111 10.861133 4.180202 -0.342288 O 12.603868 11.909947 0.337658 -0.353892 O 13.703111 11.186045 11.014394 -0.340183 O 12.603868 7.333897 12.027367 -0.353170 O 3.853261 -3.945722 15.194596 -0.340138 O 2.754018 -6.749056 12.365024 -0.358545 O 3.853261 2.135317 18.330310 -0.339979 O 2.754018 1.086503 22.172854 -0.360788 O 3.853261 1.810405 11.496118 -0.339756 O 2.754018 5.662553 10.483145 -0.358825 O 5.996589 3.945722 15.194596 -0.340202 O 7.095832 6.749056 12.365024 -0.352457 O 5.996589 -2.135317 18.330310 -0.342611 O 7.095832 -1.086503 22.172854 -0.354576 O 5.996589 -1.810405 11.496118 -0.342828 O 7.095832 -5.662553 10.483145 -0.355344 O 15.846439 9.050728 7.315916 -0.339900 O 16.945682 6.247394 10.145488 -0.358357 O 15.846439 15.131767 4.180202 -0.339050 O 16.945682 14.082953 0.337658 -0.359125 O 15.846439 14.806855 11.014394 -0.340410 O 16.945682 18.659003 12.027367 -0.357654 O 5.996589 -3.945722 15.194596 -0.340708 O 7.095832 -6.749056 12.365024 -0.359135 O 5.996589 2.135317 18.330310 -0.339191 O 7.095832 1.086503 22.172854 -0.359515 O 5.996589 1.810405 11.496118 -0.339143 O 7.095832 5.662553 10.483145 -0.354896 O 15.846439 16.942172 7.315916 -0.341982 O 16.945682 19.745506 10.145488 -0.355310 O 15.846439 10.861133 4.180202 -0.342719 O 16.945682 11.909947 0.337658 -0.355401 O 15.846439 11.186045 11.014394 -0.340491 O 16.945682 7.333897 12.027367 -0.357328 O 13.703111 9.050728 7.315916 -0.339064 O 12.603868 6.247394 10.145488 -0.354453 O 13.703111 15.131767 4.180202 -0.339574 O 12.603868 14.082953 0.337658 -0.360603 O 13.703111 14.806855 11.014394 -0.340795 O 12.603868 18.659003 12.027367 -0.358255 O 3.853261 3.945722 15.194596 -0.340754 O 2.754018 6.749056 12.365024 -0.356572 O 3.853261 -2.135317 18.330310 -0.341827 O 2.754018 -1.086503 22.172854 -0.353333 O 3.853261 -1.810405 11.496118 -0.342124 O 2.754018 -5.662553 10.483145 -0.354971 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 11.763282 19.031352 7.475516 0.684420 116.294777 0.21007290E+04 0.68992373E+05 19.740897 15.349787 0.336264 1.934988 0.996696 50.670874 141.746714 0.443414 0.420597 -1.126661 0.003171 -0.006951 0.010276 0.012805 0.017295 0.007971 -0.005029 -0.022383 -0.065686 -0.027001 -0.004554 0.031555 24.869747 27.381303 -2.300289 3.036148 22.199313 0.053711 25.028625 -0.000003 2 Zn 11.763282 9.954761 2.291120 0.684955 115.393820 0.20959400E+04 0.68797525E+05 19.648350 15.340779 0.340282 1.936484 0.996695 50.638113 141.627811 0.443164 0.421063 -1.126321 0.004004 0.012157 -0.000004 0.012800 -0.002472 -0.020271 0.022379 0.005260 0.024826 -0.027679 -0.006199 0.033878 24.635756 26.721284 3.689161 0.404086 24.179444 -1.400516 23.006541 -0.000003 3 Zn 11.763282 10.003238 12.743876 0.685237 115.002023 0.20950187E+04 0.68737572E+05 19.570428 15.313076 0.345806 1.938399 0.996695 50.571881 141.263220 0.444766 0.419728 -1.127579 0.002752 -0.006348 -0.011631 0.013533 -0.016102 0.011728 -0.019155 0.019139 0.043151 -0.029356 -0.004404 0.033760 24.429379 26.661234 -1.419255 -3.400495 23.867135 1.223351 22.759769 -0.000002 4 Zn 1.913432 -6.034902 15.034996 0.685262 114.939595 0.20949159E+04 0.68733558E+05 19.563423 15.313177 0.345553 1.938311 0.996694 50.572309 141.265139 0.444742 0.419754 -1.127558 0.002726 0.006889 -0.011469 0.013654 -0.018067 -0.008149 -0.003512 -0.020459 -0.078348 -0.029667 -0.004172 0.033839 24.392977 26.615110 2.195677 -2.896995 21.980901 -0.055625 24.582919 -0.000003 5 Zn 1.913432 3.041689 20.219392 0.684757 116.090990 0.21000992E+04 0.68939670E+05 19.676182 15.317477 0.342404 1.937064 0.996700 50.595025 141.321796 0.445360 0.418954 -1.128203 0.002053 -0.013742 -0.001178 0.013945 0.001006 0.018464 0.022793 0.014945 0.021660 -0.029644 -0.002422 0.032065 24.718249 27.339026 -3.808019 -0.516781 24.305980 -0.935381 22.509742 -0.000002 6 Zn 1.913432 2.993212 9.766636 0.684062 116.638959 0.21027814E+04 0.69062096E+05 19.750471 15.336541 0.340504 1.936120 0.996718 50.650957 141.595931 0.444599 0.419461 -1.127660 0.003079 0.005914 0.012213 0.013914 0.014207 -0.009834 -0.019217 0.018473 0.045823 -0.028753 -0.003176 0.031928 24.934985 27.294748 1.594408 3.553380 24.290535 1.230696 23.219670 -0.000002 7 Zn 7.936418 6.034902 15.034996 0.685060 115.311355 0.20983860E+04 0.68879150E+05 19.602115 15.321289 0.345231 1.938117 0.996686 50.593919 141.379818 0.444802 0.419504 -1.127673 -0.002858 -0.007044 -0.011465 0.013756 -0.018793 0.008037 0.003341 -0.020244 -0.075881 -0.028977 -0.005043 0.034019 24.494967 26.754011 2.275021 2.952015 21.955786 0.076119 24.775103 -0.000002 8 Zn 7.936418 -3.041689 20.219392 0.684544 116.037342 0.21016893E+04 0.69016644E+05 19.684165 15.332153 0.340822 1.936633 0.996667 50.626356 141.513178 0.444684 0.419439 -1.127685 -0.002057 0.012704 -0.001311 0.012936 0.002191 -0.019442 -0.021098 0.010309 0.013899 -0.027433 -0.003781 0.031214 24.711712 27.399310 -3.693033 0.549556 24.097829 1.115253 22.637995 -0.000003 9 Zn 7.936418 -2.993212 9.766636 0.684084 116.518411 0.21037167E+04 0.69112319E+05 19.752858 15.350040 0.338804 1.935695 0.996686 50.676563 141.766730 0.443889 0.420013 -1.127097 -0.003310 -0.005487 0.011489 0.013156 0.015584 0.011203 0.016414 0.014723 0.045299 -0.026683 -0.004796 0.031479 24.889115 27.381814 1.495419 -3.501199 24.399253 -1.178395 22.886277 -0.000003 10 Zn 17.786268 6.961548 7.475516 0.683769 116.905022 0.21056960E+04 0.69178922E+05 19.767276 15.336496 0.343023 1.936835 0.996708 50.655356 141.610776 0.445082 0.418878 -1.128099 -0.003224 0.007872 0.011448 0.014263 0.015841 -0.007317 0.004011 -0.022051 -0.075307 -0.028328 -0.003524 0.031852 24.986785 27.355942 -2.316285 -3.185819 22.493364 0.177600 25.111048 -0.000002 11 Zn 17.786268 16.038139 2.291120 0.684487 115.792004 0.21006092E+04 0.68971896E+05 19.651325 15.326691 0.346979 1.938341 0.996710 50.618863 141.479969 0.444832 0.419356 -1.127748 -0.004020 -0.013754 0.000114 0.014330 -0.002128 0.018631 -0.023921 0.010931 0.029375 -0.029192 -0.005065 0.034257 24.637044 26.639337 3.800905 -0.363864 24.347105 1.116550 22.924691 -0.000002 12 Zn 17.786268 15.989662 12.743876 0.685087 115.309772 0.20982305E+04 0.68873647E+05 19.603759 15.322052 0.345012 1.938035 0.996685 50.595696 141.390262 0.444728 0.419577 -1.127609 -0.002887 0.006587 -0.012000 0.013990 -0.016601 -0.012118 0.019794 0.018524 0.039261 -0.029255 -0.005035 0.034290 24.496067 26.777170 -1.392597 3.457910 24.005075 -1.193977 22.705957 -0.000003 13 Zn 7.936418 -6.034902 15.034996 0.683943 116.482742 0.21033216E+04 0.69088374E+05 19.737208 15.341446 0.340773 1.936193 0.996710 50.662879 141.665475 0.444374 0.419622 -1.127485 -0.003199 0.007504 -0.011344 0.013973 0.015954 0.007681 -0.004172 -0.021826 -0.073863 -0.028224 -0.003417 0.031640 24.864477 27.276985 -2.267994 3.059979 22.360206 -0.050077 24.956240 -0.000003 14 Zn 7.936418 3.041689 20.219392 0.684668 115.609930 0.20988328E+04 0.68901186E+05 19.639096 15.327256 0.345369 1.937868 0.996718 50.617700 141.478677 0.444503 0.419742 -1.127453 -0.004180 -0.013583 0.000099 0.014212 -0.001730 -0.018901 0.024159 0.010517 0.030924 -0.029591 -0.005067 0.034658 24.604756 26.603570 3.787540 0.376087 24.345496 -1.162534 22.865202 -0.000002 15 Zn 7.936418 2.993212 9.766636 0.685172 115.258971 0.20969368E+04 0.68810320E+05 19.583986 15.308679 0.347213 1.938749 0.996702 50.566132 141.217517 0.445365 0.419104 -1.128096 -0.002875 0.006573 0.011828 0.013834 -0.015468 0.011379 -0.020159 0.020566 0.043638 -0.030172 -0.003802 0.033975 24.485557 26.691361 -1.465864 -3.461473 23.865055 1.239066 22.900257 -0.000002 16 Zn 17.786268 19.031352 7.475516 0.685444 114.915998 0.20949970E+04 0.68745817E+05 19.575985 15.323042 0.342656 1.937503 0.996676 50.589545 141.383156 0.444125 0.420279 -1.127059 -0.002912 -0.006317 0.010601 0.012679 -0.019189 -0.008165 -0.004666 -0.020671 -0.070836 -0.028412 -0.005191 0.033602 24.408125 26.740505 2.235896 -2.868011 21.834130 0.035247 24.649738 -0.000003 17 Zn 17.786268 9.954761 2.291120 0.684799 116.008161 0.20997692E+04 0.68939928E+05 19.689805 15.332286 0.338979 1.936107 0.996674 50.623516 141.505253 0.444358 0.419830 -1.127388 -0.002117 0.012474 0.001093 0.012700 0.001886 0.019553 0.021265 0.009867 0.014850 -0.027674 -0.003668 0.031342 24.748008 27.461120 -3.704012 -0.555536 24.142272 -1.157770 22.640632 -0.000003 18 Zn 17.786268 10.003238 12.743876 0.683878 116.520925 0.21034437E+04 0.69093648E+05 19.742152 15.342053 0.340727 1.936184 0.996708 50.664474 141.672989 0.444356 0.419631 -1.127475 -0.003184 -0.005920 -0.012073 0.013818 0.014512 -0.010146 -0.018213 0.017627 0.045825 -0.028025 -0.003563 0.031588 24.881361 27.273750 1.535025 3.493401 24.280548 1.213506 23.089784 -0.000002 19 Zn 11.763282 6.961548 7.475516 0.684862 115.490180 0.20998420E+04 0.68926782E+05 19.597135 15.308758 0.350024 1.939552 0.996694 50.570749 141.233819 0.445841 0.418528 -1.128528 0.002982 0.007192 0.011838 0.014169 -0.017760 0.007550 0.003618 -0.020511 -0.080183 -0.029809 -0.004071 0.033879 24.514135 26.701410 2.249654 3.011601 22.115825 0.189423 24.725169 -0.000002 20 Zn 11.763282 16.038139 2.291120 0.684302 116.418989 0.21044562E+04 0.69114791E+05 19.694855 15.318308 0.345522 1.937905 0.996689 50.604747 141.357000 0.446028 0.418132 -1.128818 0.002143 -0.014079 0.001235 0.014294 0.001542 -0.017895 -0.022771 0.015453 0.019386 -0.029335 -0.002267 0.031601 24.755926 27.388492 -3.818612 0.515980 24.315629 0.877768 22.563657 -0.000002 21 Zn 11.763282 15.989662 12.743876 0.683718 116.826261 0.21067324E+04 0.69232627E+05 19.773325 15.350544 0.340176 1.935881 0.996702 50.687791 141.796078 0.444360 0.419440 -1.127540 0.003348 0.006174 -0.012481 0.014321 0.015046 0.010507 0.018762 0.016780 0.041950 -0.027819 -0.004131 0.031950 24.944714 27.383745 1.506915 -3.549784 24.418764 -1.182927 23.031633 -0.000003 22 Zn 1.913432 6.034902 15.034996 0.683712 116.856631 0.21068177E+04 0.69235616E+05 19.775777 15.350174 0.340065 1.935870 0.996699 50.686462 141.789118 0.444398 0.419402 -1.127573 0.003338 -0.007672 -0.011309 0.014068 0.016677 -0.007543 0.003946 -0.021627 -0.071657 -0.027574 -0.004244 0.031819 24.966265 27.408988 -2.348593 -3.114397 22.335750 0.072636 25.154057 -0.000002 23 Zn 1.913432 -3.041689 20.219392 0.684427 115.581785 0.21005395E+04 0.68982698E+05 19.650319 15.341991 0.343701 1.937398 0.996685 50.649782 141.671424 0.443847 0.420208 -1.126953 0.004155 0.012551 -0.000078 0.013221 -0.002904 0.019845 -0.022433 0.005932 0.022954 -0.027409 -0.006165 0.033574 24.607700 26.678739 3.677170 -0.410658 24.143578 1.343702 23.000784 -0.000003 24 Zn 1.913432 -2.993212 9.766636 0.685143 115.161541 0.20979402E+04 0.68863883E+05 19.590871 15.323362 0.345161 1.938207 0.996667 50.594595 141.401342 0.444592 0.419707 -1.127487 0.003076 -0.006078 0.011108 0.013030 -0.016799 -0.012757 0.017363 0.017110 0.043047 -0.028069 -0.005538 0.033607 24.447624 26.789464 -1.370969 3.413334 23.974756 -1.188912 22.578650 -0.000003 25 H 8.598919 18.921532 7.071452 0.125193 1.853566 0.15141506E+02 0.17360752E+03 2.448415 2.234863 -1.342844 2.200323 0.994678 4.274537 12.752830 0.431860 1.236984 -0.718042 -0.000186 0.026700 0.048710 0.055549 -0.006972 -0.002711 0.015171 0.021713 0.025157 -0.023377 0.004842 0.018534 2.625595 2.048867 0.009676 0.093877 2.440888 0.912769 3.387029 -0.000008 26 H 13.513403 -4.083095 7.236454 0.113930 2.122730 0.17583058E+02 0.20775496E+03 2.621216 2.369934 -1.323400 2.204777 0.994056 4.270949 12.630006 0.432753 1.197869 -0.729143 -0.023232 0.064946 0.001679 0.068996 -0.007416 -0.004831 -0.002101 -0.021161 -0.078686 -0.027235 0.001194 0.026041 2.775021 3.001765 -1.007225 0.036426 3.425575 0.066156 1.897723 -0.000007 27 H 11.656115 20.904400 4.970546 0.117509 2.119524 0.18214457E+02 0.21758327E+03 2.629726 2.419112 -1.343383 2.187733 0.994981 4.393726 13.155260 0.425569 1.204833 -0.726543 0.023503 -0.044436 -0.019581 0.053947 -0.016650 -0.012863 0.002802 -0.010105 0.007464 -0.022059 0.000270 0.021788 2.781909 2.766196 -0.856957 -0.376054 3.119188 0.549733 2.460342 -0.000008 28 H 10.074821 16.188768 7.819477 0.132561 1.930208 0.15918963E+02 0.18185306E+03 2.382611 2.198067 -1.247134 2.246950 0.995501 3.944790 11.142465 0.471088 1.138147 -0.745112 -0.031587 -0.043127 -0.049310 0.072727 0.023277 0.010957 0.009234 -0.023239 0.019718 -0.029906 -0.000660 0.030566 2.475144 2.086236 0.199182 0.608202 2.045115 0.355291 3.294081 -0.000008 29 H 8.598919 9.659741 2.588259 0.125159 1.857220 0.15174874E+02 0.17408734E+03 2.451369 2.237062 -1.345726 2.198644 0.994703 4.279850 12.772600 0.431719 1.236694 -0.718078 -0.000321 0.028919 -0.047307 0.055447 0.001110 0.007562 -0.017740 0.017179 0.011215 -0.023376 0.004793 0.018583 2.630031 2.049608 0.076471 -0.056414 2.364642 -0.870868 3.475844 -0.000008 30 H 13.513403 -4.687949 22.428349 0.100904 2.599182 0.22370942E+02 0.28135171E+03 2.979856 2.653611 -1.757732 1.984978 0.991712 4.907262 15.080339 0.412590 1.180379 -0.730211 -0.024256 -0.031755 -0.049851 0.063890 0.000461 0.005605 0.022923 0.014356 -0.020469 -0.028636 0.008978 0.019658 3.187550 3.409665 0.637459 1.068243 2.492751 0.765865 3.660234 -0.000006 31 H 11.656115 6.848869 1.921497 0.117687 2.105497 0.18085721E+02 0.21563540E+03 2.617394 2.410216 -1.332558 2.192844 0.995098 4.377823 13.089789 0.426496 1.204501 -0.726685 0.023977 0.005675 0.047680 0.053670 -0.002441 0.020164 -0.000807 -0.005693 0.018346 -0.021040 -0.000312 0.021352 2.766112 2.747053 0.099486 0.918557 2.140712 0.008632 3.410571 -0.000008 32 H 10.074821 11.673931 4.580889 0.132565 1.929481 0.15910261E+02 0.18170567E+03 2.380624 2.196389 -1.247722 2.246650 0.995496 3.943752 11.133429 0.471675 1.137031 -0.745390 -0.031682 -0.021196 0.061912 0.072706 -0.002155 -0.025645 -0.003970 -0.013860 0.047622 -0.029905 -0.000680 0.030584 2.473486 2.083374 0.426067 -0.476403 2.671186 -0.719751 2.665900 -0.000008 33 H 8.598919 10.408077 12.850801 0.130924 1.960640 0.16404276E+02 0.19366285E+03 2.610342 2.373902 -1.741721 2.022228 0.990810 4.682005 14.606182 0.402733 1.288249 -0.704285 0.001673 -0.051271 -0.001457 0.051319 0.001118 -0.004033 0.003358 -0.024244 -0.040676 -0.015569 -0.003696 0.019266 2.806912 2.241308 -0.041733 -0.046691 4.185708 -0.062281 1.993721 -0.000003 34 H 13.513403 8.771044 15.356221 0.101021 2.578189 0.22149838E+02 0.27809941E+03 2.974902 2.648788 -1.703479 2.008557 0.991587 4.894839 15.068211 0.410697 1.187832 -0.728488 -0.023891 -0.026961 0.052951 0.064043 0.004230 -0.003698 -0.009947 0.036288 0.047086 -0.028529 0.008429 0.020100 3.182400 3.397668 0.603108 -1.083326 2.699986 -0.887432 3.449546 -0.000007 35 H 11.656115 11.236081 15.618469 0.134340 2.052855 0.17647913E+02 0.20999508E+03 2.618989 2.414966 -1.456209 2.153513 0.993132 4.352830 13.178500 0.415365 1.239253 -0.718565 0.024364 0.035702 -0.028245 0.051633 0.016387 -0.010274 -0.002115 -0.009386 -0.008828 -0.018927 -0.002301 0.021228 2.759609 2.762137 0.737460 -0.538004 3.055016 -0.532675 2.461675 -0.000006 36 H 10.074821 11.126651 10.110146 0.134256 1.884394 0.15470007E+02 0.17548234E+03 2.348319 2.169943 -1.217563 2.262742 0.995774 3.892877 10.960680 0.473070 1.141399 -0.744507 -0.032715 0.063989 -0.011810 0.072830 -0.021169 0.013398 -0.004993 -0.028033 -0.001643 -0.028557 -0.001135 0.029693 2.435906 2.057428 -0.610212 -0.127773 3.230116 0.350511 2.020175 -0.000008 37 H 18.448769 -5.925082 15.439060 0.131005 1.957249 0.16368203E+02 0.19313539E+03 2.607744 2.371596 -1.740355 2.023022 0.990805 4.678444 14.592398 0.402841 1.288581 -0.704222 0.001678 -0.024272 -0.045222 0.051352 0.004042 -0.001012 0.012413 0.003163 0.041143 -0.015626 -0.003670 0.019296 2.803971 2.238863 0.019430 -0.058609 2.594182 0.980024 3.578870 -0.000003 38 H 3.663553 17.079545 15.274058 0.100365 2.597803 0.22349691E+02 0.28128246E+03 2.991804 2.662204 -1.703762 2.007792 0.991599 4.911068 15.143869 0.409254 1.189165 -0.728173 -0.023900 -0.059142 0.002887 0.063854 0.005321 0.001775 -0.012862 -0.003373 -0.072829 -0.028487 0.008489 0.019998 3.201898 3.417723 1.249711 -0.018611 4.059542 0.121207 2.128429 -0.000007 39 H 1.806265 -7.907950 17.539966 0.134893 2.055986 0.17677195E+02 0.21044035E+03 2.623365 2.418597 -1.454073 2.155299 0.993128 4.345978 13.162754 0.414616 1.240923 -0.718290 0.024296 0.042471 0.016948 0.051781 0.017273 0.009016 0.004992 -0.004596 0.006411 -0.019149 -0.002185 0.021334 2.764959 2.764725 0.835814 0.370607 3.080766 0.526462 2.449386 -0.000006 40 H 0.224971 -3.192318 14.691035 0.133293 1.895437 0.15583901E+02 0.17709803E+03 2.356751 2.177287 -1.221157 2.259905 0.995760 3.907364 11.011390 0.472478 1.140740 -0.744617 -0.032735 0.042064 0.049416 0.072684 -0.022302 -0.011626 0.008883 -0.021302 0.018881 -0.028693 -0.001053 0.029746 2.444273 2.064000 -0.195813 -0.595228 2.025535 0.351045 3.243283 -0.000009 41 H 18.448769 3.336709 19.922253 0.130927 1.954475 0.16340209E+02 0.19271101E+03 2.605141 2.369554 -1.736686 2.024966 0.990791 4.671711 14.564986 0.403042 1.288566 -0.704267 0.001742 -0.027205 0.043648 0.051462 -0.002957 -0.002737 -0.015870 -0.002978 0.024269 -0.015567 -0.003949 0.019516 2.800801 2.239400 -0.060555 0.011964 2.480867 -0.912236 3.682136 -0.000003 42 H 3.663553 17.684399 0.082163 0.114350 2.073718 0.17094290E+02 0.20062601E+03 2.584956 2.340084 -1.289607 2.220932 0.994431 4.232127 12.486331 0.434437 1.201277 -0.728390 -0.022921 0.031423 0.057135 0.069117 -0.000736 -0.008644 0.022657 0.014227 0.027015 -0.026782 0.000661 0.026121 2.734810 2.950363 -0.522609 -0.834048 2.196541 0.616595 3.057528 -0.000007 43 H 1.806265 6.147581 20.589015 0.136623 2.097300 0.18106262E+02 0.21721287E+03 2.674039 2.459517 -1.517812 2.129500 0.991882 4.408278 13.477424 0.407519 1.252858 -0.715358 0.025315 -0.007375 -0.046362 0.053335 -0.002925 -0.019964 -0.003234 0.003656 0.022898 -0.019089 -0.004287 0.023376 2.824433 2.823198 -0.107410 -0.939369 2.191165 0.017889 3.458935 -0.000006 44 H 0.224971 1.322519 17.929623 0.133444 1.888830 0.15514036E+02 0.17609867E+03 2.351182 2.172366 -1.215496 2.262693 0.995813 3.899504 10.981316 0.473045 1.140702 -0.744655 -0.032671 0.021481 -0.061371 0.072768 0.001013 0.025126 -0.003752 -0.012788 0.044586 -0.028690 -0.001005 0.029695 2.438463 2.060844 -0.416560 0.465257 2.629717 -0.698320 2.624828 -0.000009 45 H 18.448769 2.588373 9.659711 0.121979 1.867335 0.15275825E+02 0.17543327E+03 2.453759 2.239538 -1.327568 2.203848 0.994871 4.292318 12.792141 0.433167 1.231242 -0.719294 -0.000331 0.055021 0.002118 0.055062 -0.005553 0.004610 0.002727 -0.009237 -0.068964 -0.024000 0.005277 0.018723 2.632236 2.053522 0.086077 0.038287 3.951803 -0.049664 1.891382 -0.000008 46 H 3.663553 4.225406 7.154291 0.114012 2.078820 0.17139709E+02 0.20129000E+03 2.589118 2.343142 -1.289001 2.220826 0.994448 4.235865 12.500906 0.434173 1.201226 -0.728407 -0.022882 0.033603 -0.055835 0.069068 -0.007142 0.004937 -0.020356 0.018584 0.039229 -0.026926 0.000791 0.026135 2.740464 2.955763 -0.462065 0.871821 2.312769 -0.683740 2.952859 -0.000007 47 H 1.806265 1.760369 6.892043 0.138733 2.082043 0.17927132E+02 0.21459333E+03 2.666367 2.451553 -1.514936 2.133502 0.991810 4.381669 13.394311 0.407003 1.257196 -0.714529 0.025443 -0.036922 0.029673 0.053768 -0.015904 0.012717 -0.004134 -0.009386 -0.015242 -0.019361 -0.004177 0.023538 2.818770 2.813860 -0.756315 0.559518 3.122994 -0.560882 2.519457 -0.000006 48 H 0.224971 1.869799 12.400366 0.134093 1.915867 0.15773223E+02 0.17979390E+03 2.372905 2.189695 -1.242988 2.250676 0.995509 3.925885 11.080863 0.471382 1.139930 -0.744739 -0.031564 -0.064644 0.012756 0.073061 0.021092 -0.014583 -0.005308 -0.029886 -0.000495 -0.029815 -0.000659 0.030474 2.464774 2.078116 0.622493 0.130309 3.274896 0.359988 2.041309 -0.000008 49 H 11.100781 5.925082 15.439060 0.131300 1.959989 0.16385791E+02 0.19340128E+03 2.610649 2.373198 -1.741921 2.022463 0.990828 4.678869 14.597519 0.402608 1.288937 -0.704150 -0.001681 0.024387 -0.045221 0.051405 0.004148 0.001090 -0.012331 0.002878 0.041287 -0.015597 -0.003696 0.019293 2.808077 2.240934 0.019176 0.059012 2.597884 -0.980769 3.585413 -0.000003 50 H 6.186297 8.913355 15.274058 0.100444 2.575588 0.22132813E+02 0.27740114E+03 2.951375 2.631452 -1.755131 1.985380 0.991779 4.890353 14.965168 0.416532 1.173237 -0.731879 0.023925 0.059147 0.002606 0.063855 0.005177 -0.002053 0.013352 -0.003431 -0.072435 -0.028694 0.008693 0.020001 3.153375 3.368381 1.225365 0.018181 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3.663553 8.308501 0.082163 0.100451 2.598634 0.22363245E+02 0.28114763E+03 2.975583 2.650203 -1.757036 1.984854 0.991726 4.906037 15.059157 0.413668 1.177755 -0.730834 -0.024138 -0.031800 0.049748 0.063786 0.000348 -0.005581 -0.022930 0.014294 -0.020192 -0.028612 0.009005 0.019607 3.182322 3.401882 0.636899 -1.066803 2.490775 -0.766633 3.654309 -0.000007 115 H 1.806265 -6.147581 20.589015 0.118684 2.071957 0.17744472E+02 0.21042916E+03 2.584072 2.383355 -1.320818 2.199327 0.995257 4.336142 12.903718 0.430247 1.200454 -0.727754 0.023978 0.005165 -0.047693 0.053631 -0.003251 -0.020275 0.001231 -0.007042 0.015676 -0.021662 0.000628 0.021033 2.727489 2.708068 0.098466 -0.899000 2.115410 -0.010978 3.358989 -0.000008 116 H 0.224971 -1.322519 17.929623 0.133147 1.926408 0.15880439E+02 0.18130133E+03 2.379629 2.195520 -1.248166 2.247164 0.995483 3.939406 11.123473 0.471329 1.138265 -0.745100 -0.031654 -0.021391 -0.061942 0.072776 -0.002119 0.025568 0.004016 -0.013785 0.047627 -0.029810 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0.17059707E+03 2.392691 2.207808 -1.412391 2.145602 0.992182 4.572016 13.692960 0.436820 1.225724 -0.718587 -0.005132 -0.036101 -0.070342 0.079231 -0.009653 0.005494 0.018880 -0.013875 0.058155 -0.026312 -0.003889 0.030201 2.484923 1.933805 -0.161034 0.149024 2.346210 0.627171 3.174756 -0.000006 145 H 6.431361 18.511624 5.615923 0.084604 2.354693 0.19040478E+02 0.23138267E+03 2.824036 2.454875 -1.556346 2.037336 0.996497 5.141541 15.836781 0.424659 1.186895 -0.724873 -0.035441 0.017002 0.013237 0.041477 -0.004304 -0.001786 0.017119 0.002071 0.038828 -0.017897 -0.005237 0.023135 3.104208 4.637534 -0.730769 -0.727123 2.272619 0.413362 2.402471 -0.000004 146 H 11.047986 23.320310 3.834441 0.086454 2.719962 0.24674607E+02 0.31481253E+03 3.016522 2.753648 -1.284733 2.189598 0.996043 4.601206 13.777580 0.416588 1.152386 -0.742095 0.039227 0.036769 -0.031904 0.062519 -0.000975 -0.011760 -0.024336 0.010172 -0.015458 -0.030490 0.006297 0.024192 3.091009 2.696660 0.322120 -0.860424 2.729161 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0.89265455E+04 9.325071 6.715574 -0.105870 1.974999 0.999645 26.775138 77.248875 0.612873 0.435136 -1.047670 0.041964 -0.042640 -0.044091 0.074318 0.005019 -0.013925 -0.005397 0.061500 -0.068790 -0.028008 -0.017616 0.045624 11.584874 15.944175 1.850909 1.182146 7.210168 4.170838 11.600277 0.000031 194 C 18.415280 -5.427318 16.464188 -0.224832 45.907971 0.60166482E+03 0.15333649E+05 11.066542 8.132586 -0.037089 1.937030 0.999020 32.626832 97.482294 0.583017 0.412225 -1.067487 0.008872 -0.016014 0.000720 0.018321 -0.006884 0.014705 -0.004518 -0.055846 -0.009423 -0.033768 0.002190 0.031578 13.278875 16.822337 1.041040 -0.441171 8.606641 5.191352 14.407647 -0.000085 195 C 17.310126 -5.158291 17.231797 0.144972 37.713460 0.45939920E+03 0.11006091E+05 10.108551 7.432110 -0.311431 1.890621 0.999053 28.337076 83.610751 0.567019 0.450885 -1.037974 -0.051875 -0.015051 -0.011070 0.055137 0.026850 0.045880 -0.005795 0.075453 -0.097622 -0.059715 -0.019158 0.078873 12.028452 13.820204 0.445521 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0.000070 204 C 4.233466 4.170561 21.751908 -0.004656 33.769732 0.43194201E+03 0.10129818E+05 9.071269 6.869553 0.288933 2.071372 0.999757 28.584075 81.843687 0.637481 0.409697 -1.069456 -0.047611 -0.060036 -0.053871 0.093665 0.007595 0.000531 0.001437 -0.032386 0.040074 -0.024566 0.010422 0.014144 10.589202 14.789689 -1.025438 -1.623108 6.372377 3.331677 10.605540 0.000013 205 C 0.514162 5.053020 22.024285 0.142471 33.741056 0.40622738E+03 0.94432365E+04 9.341437 6.897635 -0.212477 1.938874 0.999470 27.195855 79.200285 0.599918 0.439200 -1.044175 0.029779 -0.041516 -0.037376 0.063303 -0.014978 0.006305 0.009518 -0.061595 -0.024247 -0.033049 -0.006561 0.039610 10.997127 8.611407 0.943428 -4.430132 14.408244 -1.108120 9.971731 0.000004 206 C 1.079544 6.226599 21.463773 -0.205403 42.568284 0.58115653E+03 0.14682182E+05 10.460148 7.971824 0.025043 1.957715 0.999247 32.301421 96.069196 0.591228 0.410066 -1.068958 -0.006099 0.012257 -0.016390 0.021356 -0.006707 0.023121 0.001570 0.010356 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33.791240 0.43191950E+03 0.10128921E+05 9.074251 6.868207 0.291818 2.072162 0.999762 28.586846 81.843853 0.637721 0.409558 -1.069571 -0.047637 -0.017658 0.078380 0.093405 -0.003300 -0.006803 -0.002596 -0.033827 0.035020 -0.024438 0.010156 0.014282 10.602163 14.793316 -0.875958 1.700603 6.673036 -3.510367 10.340137 0.000013 213 C 0.514162 3.550630 7.122326 0.141583 33.982255 0.40804097E+03 0.94983558E+04 9.391269 6.915512 -0.237526 1.929925 0.999430 27.284802 79.579001 0.598667 0.439517 -1.043724 0.031308 -0.010515 0.054017 0.063314 0.011521 0.011322 0.014231 -0.023760 0.098385 -0.033410 -0.007254 0.040664 11.094740 8.667214 -4.366249 1.420090 12.179586 2.480250 12.437421 0.000005 214 C 1.079544 2.478423 6.386232 -0.203686 42.617989 0.58081695E+03 0.14675640E+05 10.482326 7.978258 0.016954 1.956087 0.999188 32.290530 96.132917 0.589848 0.410968 -1.068066 -0.005988 -0.020642 -0.002657 0.021656 0.023217 -0.004894 -0.012618 -0.013189 -0.013222 -0.022845 -0.008295 0.031141 11.806056 9.150705 -3.949619 2.841333 12.032007 0.759977 14.235456 -0.000012 215 C 0.602811 2.496618 5.058112 0.054043 38.466714 0.51954134E+03 0.12807376E+05 10.144828 7.814731 -0.313645 1.878941 0.998979 29.530844 87.749521 0.563672 0.440798 -1.046173 0.020775 -0.024768 -0.009631 0.033732 0.007952 -0.031751 0.023154 -0.078373 0.013503 -0.060945 0.011171 0.049774 11.293750 8.925736 -3.093638 2.713268 9.935886 1.626431 15.019627 0.000015 216 C 0.740709 2.883912 12.473075 -0.024262 35.089494 0.50216298E+03 0.12156931E+05 9.205260 7.366546 0.295032 2.059180 0.999829 29.505342 84.203078 0.624327 0.405242 -1.078702 0.062068 0.024351 -0.073512 0.099245 0.008837 -0.012081 -0.022059 -0.017610 0.013388 -0.018820 -0.013773 0.032593 10.287592 6.648833 3.319530 -0.433485 13.164291 2.795127 11.049651 0.000009 217 C 9.889249 4.991936 17.110240 0.139340 33.743244 0.38872113E+03 0.89284866E+04 9.327115 6.717234 -0.111508 1.973284 0.999640 26.777167 77.264618 0.612622 0.435285 -1.047550 -0.041903 0.042073 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9.365209 7.004410 0.119888 2.017371 0.999239 29.082177 84.649754 0.620173 0.417477 -1.060510 0.047558 -0.079370 -0.025867 0.096075 -0.007821 -0.005927 0.002694 -0.027942 0.057381 -0.026146 0.005299 0.020846 10.995952 15.072746 2.630737 -0.082734 13.237680 -0.274761 4.677430 0.000010 221 C 9.335688 8.603650 15.874413 0.135995 33.544116 0.40784284E+03 0.94905562E+04 9.326065 6.924195 -0.161673 1.957019 0.999515 27.179947 79.204387 0.597077 0.440836 -1.043166 -0.028826 -0.046705 -0.024103 0.059944 0.001290 0.019302 0.032160 -0.036426 0.037890 -0.036698 -0.010802 0.047500 10.931006 8.607087 3.325289 -3.073078 10.079132 1.301521 14.106800 -0.000018 222 C 8.770306 8.705022 17.171019 -0.153569 39.637447 0.54371659E+03 0.13474070E+05 9.949192 7.682680 0.157948 2.005863 0.999745 31.113930 90.866621 0.607150 0.407084 -1.073728 0.008874 0.008536 0.026290 0.029030 -0.012718 -0.000981 -0.001234 -0.010435 -0.039173 -0.013428 -0.006854 0.020282 11.108922 8.481453 4.038483 -1.947950 12.458874 1.164375 12.386440 0.000042 223 C 9.247039 9.864306 17.819321 -0.134084 38.693338 0.53532501E+03 0.13295310E+05 9.880876 7.647115 -0.217909 1.882162 0.999455 31.881698 95.083039 0.602027 0.409646 -1.065539 -0.004799 -0.005121 -0.034058 0.034773 -0.042059 0.004056 -0.012884 -0.005378 0.012907 -0.045017 0.001234 0.043783 10.768516 9.151316 3.191506 -2.159795 11.788593 2.835092 11.365639 -0.000022 224 C 9.109141 3.636407 13.776433 -0.023996 34.812067 0.49954853E+03 0.12070720E+05 9.139814 7.336427 0.318428 2.067043 0.999848 29.404979 83.675215 0.627376 0.404039 -1.080144 -0.058395 0.078251 0.015525 0.098865 -0.013263 0.003974 -0.010252 -0.030614 -0.040734 -0.016369 -0.013458 0.029828 10.172534 6.591763 -1.999172 2.632873 9.046908 0.473955 14.878931 0.000010 225 C 9.889249 -4.317421 18.278536 0.139663 33.797425 0.38861234E+03 0.89260982E+04 9.341548 6.718757 -0.110457 1.973907 0.999642 26.771897 77.270674 0.612165 0.435605 -1.047271 -0.042049 0.015945 0.059762 0.074792 -0.014524 -0.002821 -0.004462 0.060210 -0.070607 -0.027688 -0.017551 0.045238 11.633325 16.063068 0.079259 2.197370 6.933619 4.000954 11.903290 0.000031 226 C 11.134270 -3.975614 18.978613 -0.222232 45.909563 0.60033306E+03 0.15293342E+05 11.076316 8.129190 -0.042645 1.936337 0.998969 32.580531 97.367514 0.582455 0.412794 -1.066971 -0.009299 -0.010695 0.015210 0.020789 0.015937 0.000987 -0.017836 -0.034246 0.056640 -0.034002 0.000677 0.033326 13.322200 16.916920 -0.933377 0.688963 8.504862 5.127140 14.544819 -0.000086 227 C 12.239424 -4.505869 18.361825 0.144555 37.771171 0.45981170E+03 0.11019857E+05 10.124805 7.439405 -0.310753 1.891006 0.999051 28.348122 83.693089 0.566217 0.451365 -1.037565 0.051750 0.001272 0.018979 0.055135 0.026118 0.045784 -0.008074 0.079240 -0.083803 -0.059202 -0.019080 0.078282 12.064578 13.894435 -1.002806 -0.050175 8.109617 5.382939 14.189683 0.000070 228 C 5.616384 -4.170561 21.751908 -0.005004 33.875260 0.43310437E+03 0.10167951E+05 9.096155 6.881536 0.260489 2.061603 0.999724 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11.014675 15.090123 1.397270 2.257844 7.073224 3.861201 10.880678 0.000010 261 C 19.185538 16.547080 15.388186 0.136079 33.568367 0.40811272E+03 0.94986874E+04 9.329024 6.927574 -0.162958 1.956520 0.999514 27.187560 79.241935 0.596773 0.440974 -1.043053 -0.028973 -0.002620 -0.052588 0.060098 -0.015978 0.010805 -0.016287 -0.009624 0.119010 -0.036538 -0.010704 0.047242 10.937615 8.621219 4.321328 1.376951 11.965220 -2.362249 12.226406 -0.000019 262 C 18.620156 15.474873 16.124280 -0.151845 39.627804 0.54166303E+03 0.13407135E+05 9.936024 7.663741 0.158328 2.006281 0.999763 31.053965 90.563281 0.608577 0.406615 -1.074306 0.009247 -0.018709 0.021399 0.029890 -0.003336 -0.010984 0.009932 0.004863 0.014900 -0.012309 -0.005729 0.018038 11.110065 8.523649 3.728935 2.578564 11.394659 -0.478776 13.411887 0.000044 263 C 19.096889 15.493068 17.452400 -0.135691 39.014142 0.53892591E+03 0.13404419E+05 9.943204 7.692919 -0.223378 1.879597 0.999452 31.933849 95.244154 0.598002 0.411798 -1.064365 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0.94798884E+04 9.315154 6.931020 -0.170001 1.954260 0.999523 27.217338 79.500147 0.594859 0.442341 -1.041577 -0.027795 -0.045021 0.021844 0.057241 0.004552 -0.019409 -0.033489 -0.041607 0.042290 -0.037388 -0.013746 0.051134 10.889289 8.665848 3.371918 3.117941 10.005002 -1.144231 13.997018 -0.000003 294 C 18.620156 21.701472 5.339493 -0.170945 40.165654 0.55927351E+03 0.13970474E+05 10.056723 7.807714 0.128166 1.991672 0.999698 31.624365 93.003837 0.599880 0.408747 -1.071652 0.010965 0.001224 -0.019797 0.022664 -0.003195 0.005160 0.004471 -0.007148 -0.046069 -0.017552 0.004851 0.012701 11.173414 8.665601 4.088803 2.092944 12.382239 -0.933087 12.472401 0.000010 295 C 19.096889 22.860756 4.691191 -0.082417 36.957519 0.51743075E+03 0.12718874E+05 9.579630 7.526120 -0.114179 1.912829 0.999370 31.156918 91.893114 0.607000 0.410508 -1.066927 0.009559 0.004521 0.047491 0.048654 -0.028434 0.006883 -0.005854 0.016273 0.031493 -0.034830 0.006052 0.028778 10.328359 9.087114 2.933465 2.232201 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18.958991 12.243956 3.738996 -0.023871 34.899343 0.50042565E+03 0.12099905E+05 9.161761 7.347013 0.314547 2.065831 0.999843 29.432053 83.840705 0.626254 0.404495 -1.079599 -0.058557 -0.052708 -0.059624 0.098803 0.002721 0.013311 0.010802 0.005181 0.067238 -0.016982 -0.013153 0.030134 10.208330 6.621675 -1.287234 3.060606 13.881430 -2.268235 10.121884 0.000011 305 C 0.039399 12.321934 12.878264 0.121334 33.929577 0.39593489E+03 0.91291524E+04 9.346775 6.771163 -0.083271 1.980629 0.999667 26.943948 77.702447 0.611738 0.434244 -1.048972 -0.048848 -0.051734 0.015390 0.072796 0.017529 0.012898 -0.000223 0.075850 -0.038309 -0.035817 -0.014835 0.050652 11.561265 15.849208 -1.460835 1.019100 14.120393 -0.140294 4.714193 -0.000038 306 C 1.284420 11.544747 12.932289 -0.144338 41.097465 0.53692494E+03 0.13234654E+05 10.169895 7.601375 0.249465 2.036800 0.999825 30.687740 88.737451 0.615751 0.403554 -1.078455 0.025106 0.012227 0.019582 0.034107 -0.003895 -0.005400 -0.008709 -0.011157 -0.034774 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-1.149211 -1.963235 5.770120 0.381200 6.385177 0.000002 580 O 7.095832 1.086503 22.172854 -0.359515 28.774668 0.43279342E+03 0.98677776E+04 7.567560 6.585471 0.576222 2.271535 0.997298 25.344976 65.157191 0.714896 0.375772 -1.124601 0.004018 -0.042694 -0.023508 0.048904 -0.052491 0.079036 0.107856 -0.062824 -0.298171 -0.191801 0.057955 0.133846 8.099526 5.937772 -1.244507 -0.659604 11.515126 2.512168 6.845682 0.000000 581 O 5.996589 1.810405 11.496118 -0.339143 26.459677 0.39773963E+03 0.88808859E+04 7.135782 6.298679 0.613828 2.295656 0.997143 24.792117 63.115314 0.733360 0.374051 -1.125661 -0.049345 0.009077 -0.003845 0.050321 -0.056254 0.095364 0.073682 0.045559 -0.248166 -0.173068 0.056959 0.116109 7.650398 10.798454 -1.092698 1.976177 5.895909 -0.452348 6.256832 -0.000001 582 O 7.095832 5.662553 10.483145 -0.354896 28.798115 0.43244189E+03 0.98571300E+04 7.574679 6.584540 0.574976 2.271785 0.997332 25.299886 65.019022 0.714709 0.375971 -1.124524 0.004596 0.001823 0.051245 0.051483 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0.997184 24.859399 63.351228 0.732017 0.374112 -1.125552 -0.049493 0.001466 -0.011386 0.050807 0.054293 0.096431 -0.080460 0.057862 -0.213297 -0.173057 0.056747 0.116310 7.703906 10.899725 1.178429 1.970410 5.803028 0.379075 6.408965 -0.000000 586 O 16.945682 11.909947 0.337658 -0.355401 27.107977 0.40249555E+03 0.90020716E+04 7.217085 6.296264 0.628934 2.289813 0.997990 25.022386 63.483526 0.741462 0.369348 -1.130702 0.004644 0.041488 0.023167 0.047744 0.052557 -0.075850 0.110496 -0.063669 -0.288984 -0.189923 0.054410 0.135513 7.722890 5.739452 1.226697 0.622291 10.951820 2.337951 6.477399 0.000001 587 O 15.846439 11.186045 11.014394 -0.340491 26.531259 0.39819328E+03 0.88933845E+04 7.150246 6.301391 0.615585 2.295859 0.997162 24.806976 63.157730 0.733369 0.373947 -1.125761 -0.049252 -0.009277 0.004080 0.050284 0.056393 -0.095404 0.073644 0.046605 -0.247476 -0.173018 0.056499 0.116519 7.686306 10.863123 1.147686 -2.005122 5.920011 -0.460418 6.275783 0.000000 588 O 16.945682 7.333897 12.027367 -0.357328 27.099575 0.40234010E+03 0.89988229E+04 7.215357 6.295602 0.630446 2.289784 0.997984 25.052931 63.587143 0.741312 0.369413 -1.130514 0.003528 0.000000 -0.048253 0.048381 -0.091904 -0.007381 0.021406 0.164879 0.396356 -0.190371 0.054370 0.136002 7.727575 5.758545 -0.062384 -1.362302 5.570408 0.740558 11.853771 0.000000 589 O 13.703111 9.050728 7.315916 -0.339064 26.460783 0.39769521E+03 0.88796458E+04 7.136197 6.298341 0.613830 2.295680 0.997144 24.790919 63.111374 0.733377 0.374053 -1.125660 0.049312 -0.007898 0.006129 0.050315 -0.110695 0.001098 -0.006962 0.185323 0.171223 -0.173045 0.056959 0.116086 7.653820 10.798988 -2.263232 -0.038749 6.564684 -0.072354 5.597790 0.000001 590 O 12.603868 6.247394 10.145488 -0.354453 28.826439 0.43270685E+03 0.98650114E+04 7.581535 6.587638 0.569037 2.269826 0.997303 25.302455 65.038831 0.714341 0.376094 -1.124394 -0.005125 0.043535 0.027109 0.051541 0.042577 -0.085181 0.130608 -0.020252 -0.172612 -0.191016 0.058801 0.132215 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0.010586 0.003832 0.050418 0.056473 0.095298 -0.074047 0.046616 -0.247512 -0.173260 0.056830 0.116430 7.691003 10.873543 1.146742 2.004290 5.923874 0.457207 6.275592 -0.000000 594 O 12.603868 18.659003 12.027367 -0.358255 27.122524 0.40300114E+03 0.90173425E+04 7.219311 6.300591 0.627516 2.288405 0.997975 25.071010 63.647006 0.741048 0.369392 -1.130526 -0.004048 0.000274 -0.048409 0.048578 -0.091931 0.007971 -0.021371 0.164870 0.396707 -0.190418 0.054131 0.136287 7.722479 5.750229 -0.067213 1.377227 5.570544 -0.724752 11.846665 0.000003 595 O 3.853261 3.945722 15.194596 -0.340754 26.534196 0.39823526E+03 0.88945203E+04 7.150253 6.301469 0.616044 2.295930 0.997165 24.809815 63.164821 0.733412 0.373917 -1.125788 0.049296 0.008244 -0.006525 0.050405 0.110779 -0.001186 -0.006550 0.185599 0.169710 -0.172926 0.056452 0.116474 7.685113 10.864716 2.302523 0.010842 6.575251 -0.073020 5.615371 0.000001 596 O 2.754018 6.749056 12.365024 -0.356572 27.097542 0.40223250E+03 0.89959175E+04 7.215916 6.295238 0.625017 2.288106 0.997962 25.047639 63.574322 0.741241 0.369469 -1.130459 -0.003950 -0.041617 -0.024041 0.048224 -0.039274 0.083329 0.132309 -0.027052 -0.179458 -0.190362 0.054191 0.136171 7.727321 5.746951 1.156588 0.745537 9.652417 3.092907 7.782594 -0.000002 597 O 3.853261 -2.135317 18.330310 -0.341827 26.575891 0.39987256E+03 0.89409258E+04 7.157783 6.316337 0.610369 2.293362 0.997177 24.844236 63.302800 0.732158 0.374145 -1.125532 0.049160 0.000638 0.010864 0.050350 -0.054398 0.096509 0.080639 0.058393 -0.212951 -0.173249 0.056695 0.116555 7.675703 10.836886 -1.152061 1.969012 5.788458 -0.370507 6.401766 0.000000 598 O 2.754018 -1.086503 22.172854 -0.353333 28.687888 0.43116056E+03 0.98222362E+04 7.558753 6.578037 0.483690 2.242760 0.996728 25.278125 64.978892 0.714414 0.376344 -1.124063 -0.005943 0.040616 -0.023724 0.047411 -0.051941 -0.079599 -0.108025 -0.062001 -0.302277 -0.192803 0.059001 0.133802 8.090057 5.922248 -1.263501 0.660903 11.503725 -2.519463 6.844198 0.000002 599 O 3.853261 -1.810405 11.496118 -0.342124 26.592980 0.40032661E+03 0.89538561E+04 7.161232 6.320570 0.608965 2.292698 0.997175 24.854923 63.345359 0.731781 0.374222 -1.125444 0.049356 -0.011064 -0.004309 0.050764 -0.056383 -0.095190 -0.074043 0.046106 -0.248062 -0.173232 0.057038 0.116194 7.675727 10.844354 -1.097516 -1.980002 5.918014 0.449008 6.264813 0.000001 600 O 2.754018 -5.662553 10.483145 -0.354971 28.779142 0.43257785E+03 0.98611499E+04 7.572756 6.586020 0.563692 2.268555 0.997252 25.291712 65.004187 0.714545 0.376022 -1.124470 -0.006275 -0.000899 0.047479 0.047900 0.094919 -0.005685 -0.024271 0.166412 0.386394 -0.191845 0.058608 0.133238 8.103252 5.909733 0.071403 -1.439322 5.837106 -0.795545 12.562918 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000000 The total net atomic charge of the unit cell is -0.000009 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 709240 The rms potential error without charges in kcal/mol is= 6.54532 The rms potential error with partial charges in kcal/mol is= 2.97825 The RRMSE value at monopole order= 0.45502 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.96936 The RRMSE value at monopole order with cloud penetration is= 0.45366 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.67547 The RRMSE value at dipole order= 0.25598 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.66174 The RRMSE value at dipole order with cloud penetration= 0.25388 ****************************************************** 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.