67 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.558000 0.000000 0.000000 }, { 3.456540 11.090853 0.000000 }, { 1.840705 4.841921 10.647858 }] Zn 0.920353 2.420961 5.323929 0.844839 Zn 0.000000 0.000000 0.000000 0.805071 Zn 2.648623 7.966387 5.323929 0.672760 H 10.296197 3.340317 7.331050 0.104402 H 9.450656 6.204859 3.918412 0.117555 H 11.244354 4.835656 3.885403 0.106285 H 8.434936 4.651422 7.446047 0.124847 H 7.334198 6.683201 3.653280 0.127106 H 7.046217 6.403876 7.629190 0.125602 H 13.736890 7.660538 8.702494 0.092874 H 5.015771 7.427069 7.493962 0.094273 H 5.259018 7.621504 3.636244 0.092096 H 3.102508 1.501604 3.316808 0.104402 H 7.404589 9.727915 6.729446 0.117555 H 5.610891 11.097118 6.762455 0.106285 H 8.420309 11.281352 3.201811 0.124846 H 9.521047 9.249573 6.994578 0.127106 H 9.809028 9.528898 3.018668 0.125601 H 3.118355 8.272236 1.945364 0.092874 H 11.839474 8.505705 3.153896 0.094273 H 11.596227 8.311270 7.011614 0.092096 C 11.647046 1.491182 2.484145 0.592761 C 1.964009 4.782245 7.782519 -0.043835 C 10.108489 3.913845 6.624032 0.102874 C 7.423982 6.348745 5.651883 0.107630 C 8.687056 5.593301 5.671049 0.102029 C 9.586137 5.615804 4.625430 -0.189122 C 10.666442 4.792597 4.612652 0.115093 C 8.990535 4.706072 6.702827 -0.194202 C 6.865414 6.783008 4.450805 -0.187510 C 6.699119 6.626987 6.795463 -0.200633 C 13.702684 6.859819 8.231859 0.171534 C 2.175499 5.469830 6.616579 -0.023648 C 2.340658 5.083117 5.175924 0.581113 C 5.471814 7.233396 6.707086 0.098926 C 5.620171 7.356405 4.450805 0.101016 C 5.208199 14.441592 8.163713 0.592761 C 14.891236 11.150529 2.865339 -0.043835 C 6.746756 12.018929 4.023826 0.102874 C 9.431263 9.584029 4.995975 0.107630 C 8.168189 10.339473 4.976809 0.102029 C 7.269108 10.316970 6.022428 -0.189122 C 6.188803 11.140177 6.035206 0.115093 C 7.864710 11.226702 3.945031 -0.194202 C 9.989831 9.149766 6.197053 -0.187510 C 10.156126 9.305787 3.852395 -0.200633 C 3.152561 9.072955 2.415999 0.171534 C 14.679746 10.462944 4.031279 -0.023648 C 14.514587 10.849657 5.471934 0.581113 C 11.383431 8.699378 3.940772 0.098926 C 11.235074 8.576369 6.197053 0.101016 N 13.510606 5.706355 8.819621 -0.341483 N 10.939293 3.928444 5.580542 -0.200176 N 13.844034 6.802794 6.921108 -0.306382 N 4.902593 7.555045 5.548599 -0.205693 N 3.344639 10.226419 1.828237 -0.341483 N 5.915952 12.004330 5.067316 -0.200176 N 3.011211 9.129980 3.726750 -0.306382 N 11.952652 8.377729 5.099259 -0.205692 O 11.943169 2.363098 3.304030 -0.531583 O 11.547240 1.725015 1.244735 -0.578716 O 2.315601 3.887650 4.829868 -0.568110 O 2.558408 6.034222 4.394371 -0.548257 O 4.912076 13.569676 7.343828 -0.531583 O 5.308005 14.207759 9.403123 -0.578716 O 14.539644 12.045124 5.817990 -0.568110 O 14.296837 9.898552 6.253487 -0.548257 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 0.920353 2.420961 5.323929 0.844839 112.475724 0.18697167E+04 0.59651521E+05 20.197804 15.070827 0.489126 1.997318 0.996457 47.519298 131.080600 0.421435 0.455543 -1.104242 0.000000 0.000000 0.000000 0.000000 0.073520 -0.026325 -0.092818 0.044362 0.286438 -0.141590 -0.012912 0.154502 28.087159 23.531013 -1.382466 3.085417 39.728482 9.623323 21.001983 -0.000008 2 Zn 0.000000 0.000000 0.000000 0.805071 144.518754 0.19011889E+04 0.60907972E+05 22.791094 14.462395 0.389136 1.961365 0.998379 48.213879 133.263720 0.463416 0.412559 -1.131968 0.000000 0.000000 0.000000 0.000000 0.006098 0.026359 0.067265 0.318533 -0.560503 -0.217801 -0.036787 0.254588 37.064987 12.872128 0.891233 -1.207623 17.497757 -4.336011 80.825075 -0.000007 3 Zn 2.648623 7.966387 5.323929 0.672760 143.943775 0.21992297E+04 0.72889066E+05 23.034050 15.875010 0.706652 2.029085 0.996206 51.112040 142.542606 0.430057 0.429723 -1.123251 -0.000000 -0.000000 -0.000000 0.000000 -0.004414 -0.002746 0.094593 -0.134463 0.129471 -0.088957 -0.050162 0.139119 34.604730 30.403380 5.465206 -3.892331 49.551657 -18.121573 23.859153 -0.000004 4 H 10.296197 3.340317 7.331050 0.104402 1.270501 0.93514421E+01 0.94283109E+02 1.869395 1.738794 -0.864522 2.476114 0.998970 3.356821 9.145779 0.501074 1.212409 -0.727529 0.008338 -0.032800 0.037572 0.050567 -0.006705 -0.005988 -0.013681 0.002834 0.036409 -0.019613 0.000217 0.019396 1.925827 1.709409 -0.296919 0.238197 2.032900 -0.495438 2.035171 -0.000002 5 H 9.450656 6.204859 3.918412 0.117555 1.134181 0.85492419E+01 0.84352993E+02 1.717451 1.649891 -1.044458 2.382480 0.997376 3.391589 9.165691 0.519899 1.194027 -0.729716 -0.003131 0.017872 -0.027155 0.032660 -0.007880 -0.006606 -0.007615 0.008917 0.031375 -0.017778 0.003543 0.014235 1.730682 1.621736 -0.184932 0.080856 1.873524 -0.372057 1.696784 -0.000001 6 H 11.244354 4.835656 3.885403 0.106285 1.253887 0.94090400E+01 0.95690926E+02 1.899152 1.778516 -0.991745 2.415368 0.997733 3.481533 9.751815 0.477726 1.260671 -0.715334 0.030607 0.003403 -0.040370 0.050774 -0.004207 -0.008636 -0.014100 0.009640 0.031847 -0.020346 0.000773 0.019574 1.956021 2.143362 -0.122207 -0.536957 1.694560 0.085909 2.030140 -0.000001 7 H 8.434936 4.651422 7.446047 0.124847 1.055912 0.76244182E+01 0.72271454E+02 1.567848 1.504518 -0.872833 2.468732 0.999235 3.118562 7.956728 0.580399 1.113318 -0.751164 -0.020663 -0.005475 0.027847 0.035105 -0.006831 -0.007118 -0.010973 0.003820 0.022525 -0.017628 0.003282 0.014346 1.571020 1.687358 -0.103013 -0.350920 1.348004 -0.051113 1.677698 -0.000002 8 H 7.334198 6.683201 3.653280 0.127106 1.044125 0.76730139E+01 0.73150644E+02 1.585756 1.533685 -0.854302 2.480352 0.999433 3.133220 8.126511 0.558877 1.149576 -0.742084 0.014852 -0.004039 -0.032582 0.036035 -0.007654 -0.002939 -0.002834 0.010748 0.044069 -0.017168 0.001883 0.015285 1.584800 1.719584 -0.136744 -0.272673 1.325032 0.063321 1.709784 -0.000002 9 H 7.046217 6.403876 7.629190 0.125602 1.054205 0.76651661E+01 0.72790070E+02 1.570462 1.512417 -0.869254 2.469955 0.999272 3.117738 7.974560 0.576371 1.119059 -0.749833 0.010702 -0.007694 0.031473 0.034121 -0.008450 -0.000083 -0.000194 0.012949 0.041896 -0.017629 0.003663 0.013967 1.570378 1.540831 -0.169426 0.216169 1.367383 -0.164502 1.802919 -0.000003 10 H 13.736890 7.660538 8.702494 0.092874 1.382586 0.98794315E+01 0.10078442E+03 1.969654 1.785326 -0.761748 2.515633 0.999664 3.358392 9.144858 0.496261 1.209858 -0.729350 0.002352 0.046557 0.027708 0.054229 0.003875 -0.004175 0.004073 -0.038113 0.026490 -0.024492 0.007690 0.016802 2.032698 1.559463 0.066646 0.030610 2.519915 0.492274 2.018717 -0.000002 11 H 5.015771 7.427069 7.493962 0.094273 1.199237 0.87191870E+01 0.86060287E+02 1.765013 1.651700 -0.833880 2.478149 0.999363 3.313864 8.824612 0.528886 1.173323 -0.736268 -0.020659 0.010778 0.039815 0.046133 -0.010546 0.000086 0.001967 0.003572 0.040993 -0.017606 0.003720 0.013886 1.814629 1.961789 -0.101202 -0.511605 1.443066 0.120363 2.039030 -0.000001 12 H 5.259018 7.621504 3.636244 0.092096 1.186656 0.86170176E+01 0.85539467E+02 1.804302 1.679208 -0.943868 2.423408 0.998365 3.474321 9.544702 0.502821 1.227109 -0.721784 -0.015282 0.008913 -0.040223 0.043942 -0.003254 -0.003427 -0.001249 0.009538 0.043056 -0.013131 -0.001909 0.015039 1.867892 1.892855 -0.281567 0.478316 1.598236 -0.353625 2.112584 -0.000000 13 H 3.102508 1.501604 3.316808 0.104402 1.270501 0.93514440E+01 0.94283135E+02 1.869396 1.738795 -0.864522 2.476114 0.998970 3.356821 9.145780 0.501074 1.212409 -0.727529 -0.008338 0.032800 -0.037572 0.050567 -0.006705 -0.005988 -0.013681 0.002834 0.036409 -0.019613 0.000217 0.019396 1.925827 1.709409 -0.296919 0.238197 2.032901 -0.495438 2.035171 -0.000002 14 H 7.404589 9.727915 6.729446 0.117555 1.134181 0.85492423E+01 0.84353002E+02 1.717452 1.649892 -1.044457 2.382480 0.997376 3.391589 9.165693 0.519899 1.194028 -0.729716 0.003131 -0.017872 0.027156 0.032660 -0.007880 -0.006606 -0.007615 0.008917 0.031375 -0.017778 0.003543 0.014235 1.730682 1.621737 -0.184932 0.080856 1.873525 -0.372057 1.696785 -0.000001 15 H 5.610891 11.097118 6.762455 0.106285 1.253888 0.94090462E+01 0.95691017E+02 1.899154 1.778518 -0.991745 2.415368 0.997733 3.481534 9.751823 0.477726 1.260672 -0.715334 -0.030607 -0.003403 0.040370 0.050774 -0.004207 -0.008636 -0.014100 0.009640 0.031847 -0.020346 0.000773 0.019574 1.956023 2.143364 -0.122207 -0.536958 1.694562 0.085909 2.030142 -0.000000 16 H 8.420309 11.281352 3.201811 0.124846 1.055913 0.76244236E+01 0.72271517E+02 1.567849 1.504519 -0.872834 2.468732 0.999235 3.118563 7.956731 0.580399 1.113318 -0.751164 0.020663 0.005475 -0.027847 0.035105 -0.006831 -0.007118 -0.010973 0.003820 0.022525 -0.017628 0.003282 0.014346 1.571021 1.687359 -0.103013 -0.350921 1.348005 -0.051113 1.677699 -0.000002 17 H 9.521047 9.249573 6.994578 0.127106 1.044125 0.76730127E+01 0.73150631E+02 1.585756 1.533685 -0.854302 2.480352 0.999433 3.133220 8.126511 0.558877 1.149576 -0.742084 -0.014852 0.004039 0.032582 0.036035 -0.007654 -0.002939 -0.002834 0.010748 0.044069 -0.017168 0.001883 0.015285 1.584800 1.719583 -0.136744 -0.272673 1.325032 0.063321 1.709784 -0.000002 18 H 9.809028 9.528898 3.018668 0.125601 1.054204 0.76651611E+01 0.72790007E+02 1.570461 1.512417 -0.869254 2.469954 0.999272 3.117737 7.974555 0.576372 1.119059 -0.749834 -0.010702 0.007694 -0.031473 0.034121 -0.008450 -0.000083 -0.000194 0.012949 0.041896 -0.017629 0.003663 0.013967 1.570377 1.540830 -0.169426 0.216169 1.367382 -0.164502 1.802918 -0.000003 19 H 3.118355 8.272236 1.945364 0.092874 1.382586 0.98794315E+01 0.10078442E+03 1.969654 1.785326 -0.761748 2.515633 0.999664 3.358392 9.144858 0.496261 1.209858 -0.729350 -0.002352 -0.046557 -0.027708 0.054229 0.003875 -0.004175 0.004073 -0.038113 0.026490 -0.024492 0.007690 0.016802 2.032698 1.559463 0.066646 0.030610 2.519915 0.492274 2.018717 -0.000002 20 H 11.839474 8.505705 3.153896 0.094273 1.199235 0.87191727E+01 0.86060108E+02 1.765012 1.651698 -0.833879 2.478150 0.999363 3.313861 8.824601 0.528886 1.173323 -0.736268 0.020659 -0.010778 -0.039815 0.046133 -0.010546 0.000086 0.001967 0.003572 0.040993 -0.017606 0.003720 0.013886 1.814627 1.961787 -0.101202 -0.511604 1.443065 0.120363 2.039028 -0.000001 21 H 11.596227 8.311270 7.011614 0.092096 1.186655 0.86170092E+01 0.85539366E+02 1.804301 1.679207 -0.943867 2.423408 0.998365 3.474319 9.544697 0.502821 1.227110 -0.721784 0.015282 -0.008913 0.040223 0.043942 -0.003254 -0.003427 -0.001249 0.009538 0.043056 -0.013131 -0.001909 0.015039 1.867891 1.892855 -0.281567 0.478316 1.598235 -0.353625 2.112584 -0.000000 22 C 11.647046 1.491182 2.484145 0.592761 27.465385 0.25600723E+03 0.53444571E+04 8.389134 5.705797 -0.129941 2.008760 0.999402 22.787401 64.531111 0.615238 0.476883 -1.014862 -0.000753 0.078058 -0.028299 0.083033 -0.035505 -0.027805 0.003919 0.141246 -0.156705 -0.058285 -0.051699 0.109983 10.596749 5.083200 1.690713 1.684016 12.472330 2.429397 14.234717 -0.000002 23 C 1.964009 4.782245 7.782519 -0.043835 40.121188 0.46940356E+03 0.11221758E+05 10.192948 7.215333 0.007205 1.978763 0.999578 28.968709 83.310397 0.616019 0.415908 -1.067139 0.005899 0.067585 0.041161 0.079352 -0.006580 0.007544 0.038246 -0.011629 -0.013284 -0.039723 -0.000828 0.040551 12.825653 5.837839 2.610617 -0.848881 18.317068 -3.318920 14.322051 -0.000001 24 C 10.108489 3.913845 6.624032 0.102874 25.376462 0.31470836E+03 0.68441370E+04 7.584389 5.963400 0.128571 2.063963 0.999603 25.575747 71.380069 0.664637 0.423751 -1.056543 0.008777 -0.002093 -0.047511 0.048360 0.030033 0.016719 -0.000285 -0.037412 0.034243 -0.045006 0.012011 0.032995 8.709067 10.679989 -4.309890 -0.783103 8.371531 -1.156126 7.075680 -0.000001 25 C 7.423982 6.348745 5.651883 0.107630 35.530983 0.40288013E+03 0.92569899E+04 9.574496 6.767966 -0.107925 1.981938 0.999419 26.153221 73.389483 0.625231 0.426355 -1.062075 -0.014157 -0.008523 -0.000911 0.016550 0.002784 -0.004923 -0.006997 0.002083 -0.018769 -0.010850 0.000620 0.010230 12.535307 19.774124 -8.015976 -0.212438 9.758258 -0.456424 8.073538 -0.000000 26 C 8.687056 5.593301 5.671049 0.102029 36.100655 0.40177719E+03 0.92177059E+04 9.635994 6.732809 -0.101550 1.981800 0.999365 26.133911 73.082442 0.631001 0.423096 -1.064995 -0.000201 -0.011242 -0.003044 0.011649 -0.006793 0.001091 0.008029 0.006561 0.011798 -0.012872 0.003293 0.009579 12.679341 19.254570 -8.136284 -0.836741 11.292781 -1.493655 7.490672 -0.000000 27 C 9.586137 5.615804 4.625430 -0.189122 32.891173 0.42974552E+03 0.10094976E+05 9.004515 6.959200 0.093287 2.004767 0.999266 29.655019 85.796691 0.616984 0.422609 -1.058090 0.005036 -0.012461 0.000149 0.013441 0.014256 0.011709 -0.009601 -0.009417 0.053636 -0.028844 0.006030 0.022814 10.707267 14.668233 -5.722586 -1.906687 10.377468 -0.762369 7.076099 -0.000002 28 C 10.666442 4.792597 4.612652 0.115093 25.216533 0.30813952E+03 0.66861971E+04 7.641339 5.948372 0.099688 2.063473 0.999439 25.412310 71.546378 0.655532 0.430606 -1.049140 -0.008486 -0.027773 0.034629 0.045194 0.042964 0.006179 0.017959 -0.012982 0.029290 -0.049225 0.002185 0.047040 8.982336 10.894705 -4.630616 -1.113204 9.417242 -0.938751 6.635061 0.000000 29 C 8.990535 4.706072 6.702827 -0.194202 32.459575 0.42280656E+03 0.98388980E+04 8.764788 6.803018 0.254592 2.050627 0.999820 29.289414 82.880906 0.641222 0.410481 -1.071533 -0.000273 -0.012986 -0.012294 0.017885 0.008838 -0.019045 -0.002314 0.008231 0.055025 -0.021528 -0.008415 0.029943 10.199490 12.999295 -5.805232 -0.216797 10.107105 -1.886299 7.492070 -0.000003 30 C 6.865414 6.783008 4.450805 -0.187510 31.960891 0.43127043E+03 0.10111991E+05 8.779780 6.941684 0.204987 2.039210 0.999667 29.437074 84.327956 0.623459 0.418997 -1.063276 -0.011673 -0.012392 0.000982 0.017053 0.009219 -0.016917 0.004879 -0.008217 0.064516 -0.026839 -0.001360 0.028199 10.230677 15.558945 -4.852872 1.023560 7.314567 -1.071501 7.818519 -0.000003 31 C 6.699119 6.626987 6.795463 -0.200633 32.102248 0.42921698E+03 0.10036405E+05 8.723423 6.882403 0.247989 2.048792 0.999798 29.460374 83.857489 0.632951 0.413842 -1.068212 -0.011163 -0.008939 -0.007348 0.016078 0.003642 0.016383 -0.003484 -0.016914 0.069333 -0.026427 -0.002348 0.028774 10.046612 15.112044 -4.507909 -1.060808 6.909934 0.030531 8.117859 -0.000002 32 C 13.702684 6.859819 8.231859 0.171534 24.492839 0.27693193E+03 0.58566182E+04 7.392092 5.568457 0.435465 2.162532 0.999860 25.116239 70.039398 0.689770 0.419883 -1.054716 -0.004230 -0.050264 -0.026466 0.056963 -0.002278 0.007182 0.025440 0.003721 -0.052848 -0.034757 0.011534 0.023223 8.594549 4.434757 0.868853 -0.634065 10.518372 -0.725867 10.830516 -0.000001 33 C 2.175499 5.469830 6.616579 -0.023648 36.854965 0.46157442E+03 0.11020092E+05 9.722957 7.222270 -0.002120 1.984067 0.999625 28.789883 83.526503 0.605377 0.423777 -1.059085 0.006624 0.068900 0.038538 0.079223 -0.009314 -0.000392 0.018203 -0.024607 -0.102086 -0.038983 0.002219 0.036764 11.862299 5.881358 1.552112 -1.167027 12.664212 -0.334605 17.041327 -0.000000 34 C 2.340658 5.083117 5.175924 0.581113 25.720022 0.26097984E+03 0.54888913E+04 8.092170 5.792976 -0.236740 1.972369 0.998974 23.195192 66.496910 0.603950 0.482201 -1.009405 0.022948 -0.017491 -0.072802 0.078311 -0.015916 0.027376 0.003713 0.140952 -0.149162 -0.058432 -0.043426 0.101858 9.994185 5.545282 2.193349 -0.476652 15.657929 1.078733 8.779344 -0.000001 35 C 5.471814 7.233396 6.707086 0.098926 24.691111 0.31521685E+03 0.68466751E+04 7.393703 5.943439 0.279689 2.109404 0.999848 25.526952 70.817511 0.671024 0.420240 -1.060489 -0.009609 -0.004437 -0.042573 0.043869 0.023667 -0.010705 0.016727 -0.053436 0.018518 -0.044032 0.006433 0.037599 8.347953 11.989370 -2.795786 -0.264413 5.471456 -0.409072 7.583033 -0.000000 36 C 5.620171 7.356405 4.450805 0.101016 25.271656 0.32003708E+03 0.69965924E+04 7.596457 6.035451 0.128925 2.060388 0.999729 25.790239 72.413766 0.656401 0.426826 -1.053536 -0.017144 -0.017191 0.039179 0.046091 0.030311 0.008039 -0.004638 -0.057897 0.017811 -0.046502 0.007519 0.038983 8.745890 12.813703 -3.394759 0.335026 5.953140 -0.896380 7.470829 -0.000001 37 C 5.208199 14.441592 8.163713 0.592761 27.465386 0.25600724E+03 0.53444576E+04 8.389135 5.705797 -0.129942 2.008760 0.999402 22.787404 64.531130 0.615238 0.476883 -1.014862 0.000753 -0.078058 0.028299 0.083033 -0.035505 -0.027805 0.003919 0.141246 -0.156705 -0.058284 -0.051699 0.109983 10.596751 5.083201 1.690714 1.684016 12.472332 2.429397 14.234721 -0.000002 38 C 14.891236 11.150529 2.865339 -0.043835 40.121191 0.46940361E+03 0.11221759E+05 10.192948 7.215334 0.007205 1.978762 0.999578 28.968711 83.310404 0.616019 0.415908 -1.067139 -0.005899 -0.067585 -0.041161 0.079352 -0.006580 0.007543 0.038246 -0.011629 -0.013284 -0.039723 -0.000828 0.040551 12.825653 5.837840 2.610617 -0.848881 18.317068 -3.318919 14.322052 -0.000001 39 C 6.746756 12.018929 4.023826 0.102874 25.376462 0.31470836E+03 0.68441371E+04 7.584389 5.963400 0.128571 2.063963 0.999603 25.575747 71.380069 0.664637 0.423751 -1.056543 -0.008777 0.002093 0.047511 0.048360 0.030033 0.016719 -0.000285 -0.037413 0.034243 -0.045006 0.012011 0.032995 8.709067 10.679988 -4.309890 -0.783103 8.371531 -1.156126 7.075681 -0.000001 40 C 9.431263 9.584029 4.995975 0.107630 35.530982 0.40288013E+03 0.92569900E+04 9.574495 6.767966 -0.107925 1.981938 0.999419 26.153221 73.389480 0.625231 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0.30813950E+03 0.66861968E+04 7.641340 5.948372 0.099688 2.063473 0.999439 25.412310 71.546383 0.655532 0.430606 -1.049140 0.008486 0.027773 -0.034629 0.045194 0.042964 0.006179 0.017959 -0.012982 0.029290 -0.049225 0.002185 0.047040 8.982336 10.894705 -4.630616 -1.113205 9.417242 -0.938751 6.635062 0.000000 44 C 7.864710 11.226702 3.945031 -0.194202 32.459563 0.42280637E+03 0.98388926E+04 8.764785 6.803016 0.254592 2.050627 0.999820 29.289409 82.880883 0.641222 0.410481 -1.071534 0.000273 0.012986 0.012294 0.017885 0.008838 -0.019045 -0.002314 0.008231 0.055025 -0.021528 -0.008415 0.029943 10.199486 12.999289 -5.805228 -0.216798 10.107101 -1.886298 7.492068 -0.000004 45 C 9.989831 9.149766 6.197053 -0.187510 31.960891 0.43127043E+03 0.10111991E+05 8.779780 6.941684 0.204987 2.039210 0.999667 29.437074 84.327956 0.623459 0.418997 -1.063276 0.011673 0.012392 -0.000982 0.017053 0.009219 -0.016917 0.004879 -0.008217 0.064515 -0.026839 -0.001360 0.028199 10.230677 15.558945 -4.852872 1.023560 7.314567 -1.071501 7.818519 -0.000003 46 C 10.156126 9.305787 3.852395 -0.200633 32.102237 0.42921683E+03 0.10036400E+05 8.723420 6.882400 0.247990 2.048792 0.999798 29.460369 83.857459 0.632952 0.413842 -1.068212 0.011163 0.008939 0.007348 0.016078 0.003642 0.016383 -0.003484 -0.016914 0.069333 -0.026427 -0.002348 0.028775 10.046608 15.112036 -4.507906 -1.060808 6.909931 0.030531 8.117856 -0.000003 47 C 3.152561 9.072955 2.415999 0.171534 24.492841 0.27693194E+03 0.58566187E+04 7.392093 5.568458 0.435465 2.162532 0.999860 25.116240 70.039404 0.689770 0.419883 -1.054716 0.004230 0.050264 0.026466 0.056963 -0.002278 0.007182 0.025440 0.003721 -0.052849 -0.034757 0.011534 0.023223 8.594550 4.434758 0.868852 -0.634065 10.518373 -0.725867 10.830519 -0.000001 48 C 14.679746 10.462944 4.031279 -0.023648 36.854967 0.46157444E+03 0.11020093E+05 9.722958 7.222270 -0.002120 1.984067 0.999625 28.789884 83.526506 0.605377 0.423777 -1.059085 -0.006624 -0.068900 -0.038538 0.079223 -0.009314 -0.000392 0.018203 -0.024607 -0.102086 -0.038983 0.002219 0.036764 11.862300 5.881357 1.552111 -1.167027 12.664212 -0.334604 17.041329 -0.000001 49 C 14.514587 10.849657 5.471934 0.581113 25.720020 0.26097983E+03 0.54888910E+04 8.092170 5.792976 -0.236741 1.972369 0.998974 23.195193 66.496918 0.603949 0.482201 -1.009405 -0.022948 0.017491 0.072802 0.078311 -0.015916 0.027376 0.003713 0.140952 -0.149162 -0.058432 -0.043426 0.101858 9.994185 5.545282 2.193348 -0.476652 15.657928 1.078734 8.779345 -0.000001 50 C 11.383431 8.699378 3.940772 0.098926 24.691105 0.31521680E+03 0.68466735E+04 7.393701 5.943437 0.279690 2.109404 0.999848 25.526948 70.817485 0.671025 0.420240 -1.060489 0.009609 0.004437 0.042573 0.043869 0.023667 -0.010705 0.016727 -0.053436 0.018518 -0.044032 0.006433 0.037599 8.347950 11.989365 -2.795785 -0.264413 5.471454 -0.409071 7.583031 -0.000000 51 C 11.235074 8.576369 6.197053 0.101016 25.271658 0.32003712E+03 0.69965935E+04 7.596457 6.035451 0.128925 2.060388 0.999729 25.790240 72.413767 0.656401 0.426826 -1.053536 0.017144 0.017191 -0.039179 0.046091 0.030311 0.008039 -0.004638 -0.057897 0.017811 -0.046502 0.007519 0.038983 8.745890 12.813702 -3.394758 0.335026 5.953140 -0.896380 7.470828 -0.000000 52 N 13.510606 5.706355 8.819621 -0.341483 46.416256 0.56678855E+03 0.13988747E+05 10.786059 7.590313 0.157660 2.033204 0.999734 29.953166 83.270771 0.651057 0.381180 -1.107423 0.018479 0.014289 -0.128153 0.130264 0.003803 0.009484 0.030066 -0.101685 -0.050457 -0.045996 -0.024106 0.070102 14.475094 6.065287 1.446652 -1.218024 13.780845 -4.445393 23.579152 -0.000001 53 N 10.939293 3.928444 5.580542 -0.200176 34.360207 0.50644592E+03 0.12162223E+05 8.951457 7.362640 -0.196500 1.976384 0.997362 27.292236 75.036782 0.635420 0.401389 -1.092346 -0.131734 0.079899 -0.001047 0.154074 0.064918 -0.010386 -0.017813 -0.049938 0.173887 -0.098551 0.026948 0.071603 10.428543 11.198451 -4.419669 -1.365051 11.297306 -1.055150 8.789873 0.000000 54 N 13.844034 6.802794 6.921108 -0.306382 44.513886 0.58650953E+03 0.14679342E+05 10.710849 7.908067 -0.252848 1.922906 0.998226 29.816854 84.968569 0.612037 0.399850 -1.088332 -0.018591 -0.094783 0.057639 0.112479 -0.002947 -0.000409 0.048463 -0.030436 0.008106 -0.040613 -0.016538 0.057151 13.903436 7.748760 2.219486 -1.957554 16.990855 -5.371052 16.970693 0.000001 55 N 4.902593 7.555045 5.548599 -0.205693 33.092166 0.51700394E+03 0.12467869E+05 8.681227 7.432800 -0.097580 2.002655 0.998151 27.426121 75.323631 0.633819 0.400721 -1.093863 0.135123 -0.082684 0.002729 0.158437 0.052164 -0.003270 0.005032 -0.080269 0.203611 -0.099911 0.031623 0.068287 9.724711 13.639968 -1.994926 0.079934 6.274246 -1.040866 9.259919 0.000000 56 N 3.344639 10.226419 1.828237 -0.341483 46.416266 0.56678866E+03 0.13988750E+05 10.786061 7.590314 0.157659 2.033204 0.999734 29.953169 83.270784 0.651057 0.381180 -1.107423 -0.018478 -0.014289 0.128153 0.130264 0.003803 0.009484 0.030066 -0.101685 -0.050457 -0.045996 -0.024106 0.070102 14.475098 6.065288 1.446652 -1.218024 13.780846 -4.445394 23.579160 -0.000001 57 N 5.915952 12.004330 5.067316 -0.200176 34.360203 0.50644584E+03 0.12162221E+05 8.951456 7.362639 -0.196500 1.976384 0.997362 27.292234 75.036771 0.635420 0.401389 -1.092346 0.131734 -0.079899 0.001047 0.154074 0.064918 -0.010386 -0.017813 -0.049938 0.173887 -0.098551 0.026948 0.071603 10.428542 11.198446 -4.419667 -1.365051 11.297306 -1.055150 8.789873 0.000000 58 N 3.011211 9.129980 3.726750 -0.306382 44.513884 0.58650948E+03 0.14679340E+05 10.710848 7.908066 -0.252848 1.922906 0.998226 29.816853 84.968562 0.612037 0.399850 -1.088332 0.018591 0.094783 -0.057639 0.112479 -0.002947 -0.000409 0.048463 -0.030436 0.008106 -0.040613 -0.016538 0.057151 13.903435 7.748758 2.219484 -1.957552 16.990853 -5.371052 16.970693 0.000001 59 N 11.952652 8.377729 5.099259 -0.205692 33.092164 0.51700395E+03 0.12467870E+05 8.681226 7.432800 -0.097580 2.002655 0.998151 27.426120 75.323628 0.633819 0.400721 -1.093863 -0.135123 0.082684 -0.002729 0.158437 0.052164 -0.003270 0.005032 -0.080269 0.203611 -0.099911 0.031623 0.068287 9.724710 13.639966 -1.994925 0.079933 6.274246 -1.040866 9.259918 0.000000 60 O 11.943169 2.363098 3.304030 -0.531583 45.157193 0.55464971E+03 0.13490438E+05 10.276492 7.402131 -0.011308 2.051794 0.995425 27.729632 74.259686 0.679787 0.370447 -1.125678 -0.003460 -0.005144 -0.019842 0.020788 -0.004313 0.016093 0.066559 0.109543 -0.000920 -0.100368 0.037844 0.062524 13.241956 7.306025 1.825735 2.826503 15.828127 8.809802 16.591716 -0.000001 61 O 11.547240 1.725015 1.244735 -0.578716 37.861066 0.49371063E+03 0.11628371E+05 8.938086 6.796947 0.332850 2.136299 0.998394 28.098836 73.314718 0.741094 0.350903 -1.144520 0.003619 0.006562 0.040979 0.041659 -0.027133 -0.001056 0.032274 0.060244 0.223028 -0.083389 0.001493 0.081895 11.084432 5.369282 0.126858 1.195269 7.325468 0.315990 20.558547 -0.000005 62 O 2.315601 3.887650 4.829868 -0.568110 45.621378 0.57025500E+03 0.13977011E+05 10.335861 7.483479 -0.062077 2.019189 0.995762 28.508513 76.827261 0.678565 0.368272 -1.126492 0.005999 0.026894 -0.005905 0.028180 0.015542 0.037366 0.015930 -0.013041 -0.277820 -0.103279 0.032504 0.070775 13.394993 8.065845 2.867117 0.345868 24.617598 4.244236 7.501537 -0.000002 63 O 2.558408 6.034222 4.394371 -0.548257 36.868430 0.52078035E+03 0.12472240E+05 8.920450 7.115600 0.176401 2.100354 0.996964 27.967279 74.388264 0.701482 0.364586 -1.129854 0.001843 -0.014026 0.029027 0.032291 0.009818 0.018300 -0.053156 -0.043877 -0.236855 -0.100367 0.020891 0.079475 10.829525 7.556023 3.134898 -1.227272 16.795187 -3.668906 8.137365 -0.000001 64 O 4.912076 13.569676 7.343828 -0.531583 45.157212 0.55464997E+03 0.13490446E+05 10.276496 7.402134 -0.011309 2.051794 0.995425 27.729635 74.259706 0.679787 0.370447 -1.125678 0.003460 0.005144 0.019842 0.020788 -0.004314 0.016093 0.066559 0.109543 -0.000920 -0.100368 0.037845 0.062524 13.241961 7.306026 1.825734 2.826504 15.828132 8.809806 16.591725 -0.000001 65 O 5.308005 14.207759 9.403123 -0.578716 37.861112 0.49371128E+03 0.11628391E+05 8.938095 6.796953 0.332849 2.136299 0.998394 28.098844 73.314763 0.741093 0.350903 -1.144520 -0.003619 -0.006562 -0.040979 0.041659 -0.027133 -0.001056 0.032274 0.060244 0.223028 -0.083389 0.001493 0.081895 11.084445 5.369287 0.126858 1.195270 7.325475 0.315991 20.558573 -0.000005 66 O 14.539644 12.045124 5.817990 -0.568110 45.621403 0.57025537E+03 0.13977023E+05 10.335866 7.483483 -0.062078 2.019189 0.995762 28.508516 76.827281 0.678565 0.368273 -1.126492 -0.005999 -0.026894 0.005905 0.028180 0.015542 0.037366 0.015930 -0.013041 -0.277821 -0.103279 0.032504 0.070775 13.395001 8.065849 2.867117 0.345869 24.617612 4.244241 7.501542 -0.000002 67 O 14.296837 9.898552 6.253487 -0.548257 36.868437 0.52078049E+03 0.12472244E+05 8.920451 7.115601 0.176401 2.100354 0.996964 27.967281 74.388274 0.701482 0.364586 -1.129853 -0.001843 0.014026 -0.029027 0.032291 0.009818 0.018300 -0.053156 -0.043877 -0.236855 -0.100367 0.020892 0.079475 10.829527 7.556024 3.134897 -1.227272 16.795190 -3.668906 8.137366 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000100 The total net atomic charge of the unit cell is 0.000001 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= 119692 The rms potential error without charges in kcal/mol is= 8.48166 The rms potential error with partial charges in kcal/mol is= 0.73397 The RRMSE value at monopole order= 0.08654 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.72796 The RRMSE value at monopole order with cloud penetration is= 0.08583 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.53096 The RRMSE value at dipole order= 0.06260 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.51534 The RRMSE value at dipole order with cloud penetration= 0.06076 ****************************************************** 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.