98 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.175100 0.000000 0.000000 }, { -3.087510 14.424056 0.000000 }, { 0.000000 -2.634021 16.940445 }] Zn 3.584831 -1.975516 12.705334 0.724845 Zn 2.590269 -0.658505 4.235111 0.724845 H 0.590365 7.480977 11.035006 0.120901 H -2.523731 10.134276 10.946916 0.105063 H -1.252900 8.651563 9.666218 0.112692 H 1.869224 5.980403 9.794965 0.116268 H -1.989581 10.884531 13.357541 0.106120 H 3.259839 -1.087343 15.546246 0.095970 H 1.775963 1.372931 0.354055 0.131729 H 2.639891 10.660751 15.019399 0.133724 H 3.677904 2.992048 14.375662 0.121804 H 0.563794 0.338749 14.463752 0.105888 H 1.834634 1.821461 15.744450 0.112276 H -1.218328 4.492622 15.615702 0.115583 H 1.097937 -0.411507 12.053127 0.106517 H 0.172322 11.560368 9.864421 0.097425 H -1.311555 11.734115 8.116167 0.131620 H 5.727409 -0.187727 10.391269 0.133205 H 2.497225 4.309058 5.905439 0.120901 H -0.563779 1.655759 5.993529 0.105063 H 4.340490 3.138472 7.274227 0.112691 H 1.218366 5.809632 7.145480 0.116268 H 5.077171 0.905504 3.582904 0.106120 H -0.172249 12.877378 1.394199 0.095970 H 1.311627 10.417104 16.586390 0.131730 H 0.447699 1.129284 1.921046 0.133725 H -0.590314 8.797987 2.564783 0.121804 H 2.523796 11.451286 2.476693 0.105888 H 1.252956 9.968574 1.195995 0.112275 H 4.305918 7.297413 1.324743 0.115583 H 1.989653 12.201542 4.887318 0.106517 H 2.915268 0.229667 7.076024 0.097425 H 4.399145 0.055920 8.824278 0.131620 H -2.639819 11.977762 6.549176 0.133205 C 1.160334 9.962250 11.856617 0.555074 C 2.010642 8.962754 11.102768 -0.038678 C 1.469700 7.713757 10.760571 -0.102290 C 3.286419 9.292627 10.702973 -0.103540 C -2.127294 8.406453 9.945735 -0.138829 C 2.229234 6.829302 10.021967 -0.141284 C 3.528476 7.167215 9.600150 0.149723 C 4.297891 6.262290 8.803949 -0.110557 C -1.854962 11.354966 14.170682 0.122158 C 2.495978 -1.643020 15.444604 0.100947 C 1.614173 -1.744620 16.493217 -0.178496 C -2.773817 11.210608 15.156616 -0.160501 C 0.486598 -2.549958 16.383104 0.105146 C 4.247859 0.510774 13.554050 0.557539 C 5.098173 1.510271 14.307900 -0.037844 C 4.557238 2.759267 14.650097 -0.102375 C 0.198848 1.180398 14.707694 -0.105787 C 0.960240 2.066571 15.464932 -0.138677 C -0.858322 3.643723 15.388700 -0.141409 C 0.440918 3.305809 15.810517 0.149989 C 1.210338 4.210734 16.606718 -0.110737 C 1.232552 -0.881941 11.239985 0.121064 C -0.591537 12.116045 9.966064 0.102769 C -1.473341 12.217644 8.917450 -0.180331 C 0.313697 -0.737584 10.254051 -0.159161 C 0.486598 -1.401073 9.027563 0.105977 C 1.927256 1.827785 5.083828 0.555074 C 1.076948 2.827281 5.837677 -0.038678 C 1.617890 4.076278 6.179874 -0.102289 C -0.198829 2.497408 6.237472 -0.103539 C -0.960216 3.383582 6.994710 -0.138830 C 0.858356 4.960733 6.918478 -0.141285 C -0.440886 4.622820 7.340295 0.149710 C -1.210301 5.527745 8.136496 -0.110456 C 4.942552 0.435069 2.769763 0.122158 C 0.591612 13.433055 1.495841 0.100947 C 1.473417 13.534655 0.447228 -0.178496 C 5.861407 0.579427 1.783829 -0.160501 C 5.688502 -0.084063 0.557341 0.105147 C -1.160269 11.279261 3.386395 0.557539 C -2.010583 10.279764 2.632545 -0.037843 C -1.469648 9.030768 2.290348 -0.102374 C 2.888742 10.609637 2.232751 -0.105786 C 2.127350 9.723464 1.475513 -0.138679 C 3.945912 8.146312 1.551745 -0.141410 C 2.646672 8.484226 1.129928 0.149973 C 1.877252 7.579301 0.333727 -0.110606 C 1.855038 12.671976 5.700460 0.121064 C 3.679127 -0.326010 6.974381 0.102770 C 4.560931 -0.427609 8.022995 -0.180331 C 2.773893 12.527619 6.686394 -0.159161 C 5.688502 -1.232948 7.912882 0.105978 N -0.760115 12.132974 14.285877 -0.215772 N 2.327395 -1.659949 11.124790 -0.218344 N 3.847705 -0.342939 2.654568 -0.215772 N 0.760195 13.449984 5.815655 -0.218345 O 1.738327 11.084957 12.101915 -0.571560 O -0.004908 9.705389 12.139353 -0.556608 O 4.825845 -0.611933 13.308752 -0.572382 O 3.082618 0.767635 13.271314 -0.556955 O 1.349263 0.705078 4.838530 -0.571560 O 3.092498 2.084646 4.801092 -0.556608 O -1.738255 12.401968 3.631693 -0.572382 O 0.004972 11.022400 3.669131 -0.556954 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 3.584831 -1.975516 12.705334 0.724845 102.661228 0.22042846E+04 0.73137733E+05 17.886072 15.310637 0.238228 1.908321 0.997538 49.979222 139.705121 0.462895 0.398795 -1.143810 0.090517 -0.000031 -0.000449 0.090518 -0.000721 0.000540 0.023508 -0.000653 -0.129604 -0.050807 0.021249 0.029559 21.125957 19.819238 -0.002901 0.005494 19.359109 4.108941 24.199523 0.000002 2 Zn 2.590269 -0.658505 4.235111 0.724845 102.661229 0.22042848E+04 0.73137743E+05 17.886072 15.310638 0.238228 1.908321 0.997538 49.979225 139.705131 0.462895 0.398795 -1.143810 -0.090517 0.000031 0.000449 0.090518 -0.000721 0.000540 0.023508 -0.000653 -0.129604 -0.050807 0.021249 0.029559 21.125954 19.819238 -0.002902 0.005494 19.359104 4.108937 24.199520 0.000002 3 H 0.590365 7.480977 11.035006 0.120901 1.261863 0.95075723E+01 0.96870394E+02 1.887566 1.772230 -1.108296 2.355241 0.996231 3.556219 9.945047 0.485269 1.238802 -0.719025 -0.037741 -0.014231 0.013388 0.042498 0.011341 -0.007483 0.000636 0.002638 -0.030823 -0.014670 -0.002888 0.017558 1.917740 2.521171 0.140823 -0.258395 1.663423 0.017225 1.568624 0.000002 4 H -2.523731 10.134276 10.946916 0.105063 1.041863 0.74951569E+01 0.73834225E+02 1.810121 1.682320 -1.448740 2.182610 0.991492 4.037286 12.075290 0.439098 1.416014 -0.677719 0.017073 0.030734 0.015425 0.038393 0.007839 -0.001832 0.006729 -0.006733 -0.021994 -0.012030 -0.001279 0.013309 1.887071 1.736539 0.297104 0.042531 2.347996 0.292351 1.576678 -0.000000 5 H -1.252900 8.651563 9.666218 0.112692 1.300013 0.99612454E+01 0.10327946E+03 1.966669 1.845857 -1.213517 2.302895 0.994206 3.718846 10.691549 0.460566 1.282666 -0.708676 0.035978 0.009896 -0.007708 0.038102 0.008084 -0.010728 0.003854 0.003098 -0.023921 -0.016797 0.002588 0.014209 2.005005 2.587459 0.205926 -0.209063 1.825725 0.029185 1.601830 0.000000 6 H 1.869224 5.980403 9.794965 0.116268 1.325684 0.99567807E+01 0.10246462E+03 1.948169 1.813456 -1.027481 2.393449 0.997053 3.530649 9.872395 0.480535 1.238587 -0.720181 -0.016825 -0.035457 -0.005308 0.039604 0.007549 -0.008849 0.004239 -0.003491 -0.034390 -0.017519 0.003792 0.013727 1.987232 1.797316 0.345976 0.089615 2.505122 0.360025 1.659258 0.000001 7 H -1.989581 10.884531 13.357541 0.106120 1.168484 0.82670451E+01 0.82793360E+02 1.910487 1.734611 -1.300437 2.263992 0.993756 3.821357 11.226941 0.448101 1.364850 -0.689476 -0.012432 -0.029977 -0.039908 0.051438 0.012656 0.000659 0.009277 -0.015948 0.015347 -0.018241 0.000159 0.018083 2.028272 1.649670 0.057985 0.061408 1.715686 0.553818 2.719461 0.000000 8 H 3.259839 -1.087343 15.546246 0.095970 1.193736 0.88727200E+01 0.89617617E+02 1.880254 1.756451 -1.003932 2.397160 0.996949 3.667763 10.502030 0.465075 1.303907 -0.703824 0.036637 0.034152 0.008694 0.050835 0.012542 0.001219 0.013517 0.004710 0.004826 -0.018859 0.000362 0.018497 1.953910 2.389319 0.547064 -0.034728 1.865728 -0.079759 1.606682 0.000001 9 H 1.775963 1.372931 0.354055 0.131729 1.039402 0.77579918E+01 0.75198132E+02 1.673289 1.614927 -0.813272 2.504310 0.999454 3.272266 8.953549 0.501257 1.260630 -0.715206 0.007813 0.024027 0.031414 0.040313 0.012514 0.000441 0.011812 0.002130 0.016195 -0.018540 0.001429 0.017112 1.688673 1.510160 0.059263 -0.002292 1.486442 0.194246 2.069418 0.000002 10 H 2.639891 10.660751 15.019399 0.133724 1.067878 0.78961323E+01 0.77121911E+02 1.721885 1.642665 -0.906234 2.463201 0.998597 3.347768 9.291655 0.489359 1.281489 -0.710002 -0.029071 -0.023907 -0.009760 0.038883 0.012707 -0.001109 0.008825 0.001002 -0.008343 -0.015607 -0.000192 0.015799 1.750580 2.040092 0.367025 -0.031840 1.571499 0.028138 1.640151 0.000002 11 H 3.677904 2.992048 14.375662 0.121804 1.266562 0.95539868E+01 0.97502648E+02 1.895718 1.779213 -1.196408 2.316354 0.995317 3.562691 9.984926 0.483028 1.242517 -0.718186 -0.037124 0.013976 -0.013035 0.041754 -0.011516 0.007490 0.000498 0.002959 -0.031323 -0.014726 -0.003138 0.017864 1.926240 2.534212 -0.141992 0.260456 1.669972 0.017302 1.574536 0.000002 12 H 0.563794 0.338749 14.463752 0.105888 1.037403 0.74554621E+01 0.73339959E+02 1.804769 1.677769 -1.440474 2.186818 0.991592 4.024698 12.026069 0.439763 1.415863 -0.677791 0.016740 -0.030204 -0.015830 0.037989 -0.007901 0.001907 0.006448 -0.006978 -0.021399 -0.011811 -0.001399 0.013210 1.881267 1.731581 -0.295512 -0.042234 2.339819 0.290768 1.572401 -0.000000 13 H 1.834634 1.821461 15.744450 0.112276 1.291444 0.98779930E+01 0.10216123E+03 1.954604 1.835489 -1.189082 2.312684 0.994568 3.707871 10.632975 0.463044 1.278987 -0.709466 0.036456 -0.010065 0.007902 0.038636 -0.008016 0.010789 0.004044 0.002783 -0.024020 -0.016963 0.002892 0.014071 1.992361 2.568612 -0.203550 0.206744 1.815112 0.028891 1.593360 0.000000 14 H -1.218328 4.492622 15.615702 0.115583 1.327048 0.99662540E+01 0.10252570E+03 1.943725 1.809814 -1.017986 2.396320 0.997068 3.533396 9.859213 0.483101 1.232444 -0.721504 -0.016971 0.035489 0.005892 0.039777 -0.007563 0.008911 0.004220 -0.003439 -0.034419 -0.017563 0.003807 0.013756 1.982438 1.793310 -0.344443 -0.089209 2.498158 0.358531 1.655847 0.000001 15 H 1.097937 -0.411507 12.053127 0.106517 1.165278 0.82391120E+01 0.82402915E+02 1.902909 1.728603 -1.275194 2.273999 0.994134 3.812119 11.174154 0.450301 1.360007 -0.690432 -0.012474 0.030386 0.039523 0.051390 -0.012379 -0.000815 0.009380 -0.015369 0.015801 -0.017919 -0.000037 0.017956 2.019613 1.643807 -0.057593 -0.061051 1.709267 0.549874 2.705765 0.000000 16 H 0.172322 11.560368 9.864421 0.097425 1.190739 0.88468859E+01 0.89333332E+02 1.881255 1.757119 -1.020869 2.391081 0.996795 3.663306 10.503929 0.463489 1.308709 -0.702849 0.036026 -0.033576 -0.008088 0.049906 -0.012550 -0.001245 0.013403 0.004443 0.004910 -0.018724 0.000270 0.018455 1.955083 2.391297 -0.548074 0.034644 1.866888 -0.079780 1.607063 0.000001 17 H -1.311555 11.734115 8.116167 0.131620 1.038494 0.77481745E+01 0.75063000E+02 1.670669 1.612615 -0.818072 2.502097 0.999416 3.270101 8.938940 0.502327 1.258616 -0.715646 0.007740 -0.024103 -0.031433 0.040359 -0.012554 -0.000479 0.011829 0.002116 0.016491 -0.018596 0.001413 0.017184 1.685946 1.508043 -0.059085 0.002285 1.484354 0.193534 2.065441 0.000002 18 H 5.727409 -0.187727 10.391269 0.133205 1.068693 0.78995926E+01 0.77134435E+02 1.719782 1.640626 -0.889244 2.469612 0.998772 3.347166 9.277021 0.490927 1.277750 -0.710795 -0.029281 0.023440 0.010098 0.038843 -0.012842 0.001309 0.008824 0.001125 -0.008065 -0.015833 0.000028 0.015805 1.748443 2.037693 -0.366699 0.031627 1.569832 0.028091 1.637805 0.000002 19 H 2.497225 4.309058 5.905439 0.120901 1.261868 0.95076174E+01 0.96870964E+02 1.887570 1.772234 -1.108301 2.355238 0.996231 3.556226 9.945071 0.485269 1.238801 -0.719025 0.037741 0.014231 -0.013388 0.042498 0.011341 -0.007483 0.000636 0.002638 -0.030823 -0.014670 -0.002888 0.017558 1.917744 2.521177 0.140823 -0.258396 1.663427 0.017225 1.568628 0.000002 20 H -0.563779 1.655759 5.993529 0.105063 1.041863 0.74951556E+01 0.73834207E+02 1.810121 1.682319 -1.448739 2.182610 0.991492 4.037285 12.075285 0.439098 1.416014 -0.677719 -0.017073 -0.030734 -0.015425 0.038393 0.007839 -0.001832 0.006729 -0.006733 -0.021994 -0.012030 -0.001279 0.013309 1.887070 1.736538 0.297104 0.042531 2.347995 0.292350 1.576678 -0.000000 21 H 4.340490 3.138472 7.274227 0.112691 1.300022 0.99613346E+01 0.10328062E+03 1.966678 1.845865 -1.213528 2.302889 0.994205 3.718861 10.691606 0.460565 1.282666 -0.708676 -0.035978 -0.009897 0.007708 0.038103 0.008084 -0.010728 0.003853 0.003098 -0.023921 -0.016797 0.002588 0.014209 2.005015 2.587474 0.205928 -0.209065 1.825733 0.029185 1.601837 0.000000 22 H 1.218366 5.809632 7.145480 0.116268 1.325687 0.99568072E+01 0.10246499E+03 1.948174 1.813460 -1.027484 2.393447 0.997053 3.530656 9.872428 0.480533 1.238589 -0.720180 0.016826 0.035457 0.005308 0.039604 0.007549 -0.008849 0.004239 -0.003490 -0.034390 -0.017519 0.003791 0.013728 1.987237 1.797320 0.345977 0.089616 2.505130 0.360027 1.659262 0.000001 23 H 5.077171 0.905504 3.582904 0.106120 1.168484 0.82670451E+01 0.82793360E+02 1.910487 1.734611 -1.300437 2.263992 0.993756 3.821357 11.226941 0.448101 1.364850 -0.689476 0.012432 0.029977 0.039908 0.051438 0.012656 0.000659 0.009277 -0.015948 0.015347 -0.018241 0.000159 0.018083 2.028272 1.649670 0.057985 0.061408 1.715686 0.553818 2.719460 0.000000 24 H -0.172249 12.877378 1.394199 0.095970 1.193735 0.88727107E+01 0.89617504E+02 1.880254 1.756451 -1.003931 2.397161 0.996949 3.667761 10.502025 0.465075 1.303908 -0.703824 -0.036637 -0.034152 -0.008694 0.050835 0.012542 0.001219 0.013517 0.004710 0.004826 -0.018859 0.000362 0.018497 1.953909 2.389318 0.547063 -0.034728 1.865728 -0.079759 1.606681 0.000001 25 H 1.311627 10.417104 16.586390 0.131730 1.039401 0.77579816E+01 0.75198001E+02 1.673287 1.614925 -0.813271 2.504311 0.999454 3.272264 8.953539 0.501258 1.260629 -0.715206 -0.007813 -0.024027 -0.031414 0.040313 0.012514 0.000441 0.011812 0.002129 0.016195 -0.018540 0.001428 0.017112 1.688671 1.510158 0.059263 -0.002292 1.486441 0.194246 2.069415 0.000002 26 H 0.447699 1.129284 1.921046 0.133725 1.067877 0.78961249E+01 0.77121817E+02 1.721883 1.642664 -0.906233 2.463202 0.998597 3.347767 9.291650 0.489360 1.281489 -0.710002 0.029071 0.023907 0.009760 0.038883 0.012707 -0.001109 0.008825 0.001002 -0.008343 -0.015607 -0.000192 0.015799 1.750579 2.040090 0.367025 -0.031840 1.571497 0.028138 1.640149 0.000002 27 H -0.590314 8.797987 2.564783 0.121804 1.266568 0.95540423E+01 0.97503354E+02 1.895723 1.779218 -1.196416 2.316350 0.995317 3.562699 9.984955 0.483027 1.242517 -0.718186 0.037124 -0.013976 0.013035 0.041754 -0.011516 0.007490 0.000498 0.002959 -0.031323 -0.014726 -0.003138 0.017864 1.926246 2.534220 -0.141993 0.260458 1.669976 0.017303 1.574540 0.000002 28 H 2.523796 11.451286 2.476693 0.105888 1.037402 0.74554584E+01 0.73339910E+02 1.804768 1.677769 -1.440473 2.186819 0.991592 4.024696 12.026060 0.439763 1.415862 -0.677791 -0.016740 0.030204 0.015830 0.037989 -0.007901 0.001907 0.006448 -0.006978 -0.021399 -0.011811 -0.001399 0.013210 1.881266 1.731580 -0.295512 -0.042234 2.339818 0.290768 1.572400 -0.000000 29 H 1.252956 9.968574 1.195995 0.112275 1.291458 0.98781171E+01 0.10216284E+03 1.954618 1.835501 -1.189097 2.312676 0.994567 3.707892 10.633054 0.463043 1.278987 -0.709466 -0.036456 0.010065 -0.007902 0.038636 -0.008016 0.010789 0.004044 0.002783 -0.024020 -0.016962 0.002891 0.014071 1.992375 2.568633 -0.203552 0.206746 1.815123 0.028891 1.593370 0.000000 30 H 4.305918 7.297413 1.324743 0.115583 1.327052 0.99662837E+01 0.10252610E+03 1.943729 1.809817 -1.017991 2.396318 0.997068 3.533405 9.859248 0.483100 1.232445 -0.721504 0.016972 -0.035489 -0.005892 0.039777 -0.007564 0.008911 0.004220 -0.003439 -0.034419 -0.017563 0.003806 0.013757 1.982442 1.793313 -0.344444 -0.089209 2.498163 0.358532 1.655850 0.000001 31 H 1.989653 12.201542 4.887318 0.106517 1.165278 0.82391112E+01 0.82402908E+02 1.902909 1.728603 -1.275193 2.273999 0.994134 3.812119 11.174155 0.450301 1.360008 -0.690432 0.012474 -0.030386 -0.039523 0.051390 -0.012379 -0.000815 0.009380 -0.015369 0.015801 -0.017919 -0.000037 0.017956 2.019613 1.643807 -0.057593 -0.061051 1.709267 0.549874 2.705765 0.000000 32 H 2.915268 0.229667 7.076024 0.097425 1.190738 0.88468815E+01 0.89333277E+02 1.881255 1.757119 -1.020868 2.391081 0.996795 3.663305 10.503926 0.463489 1.308709 -0.702849 -0.036026 0.033576 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-0.090170 -0.047256 0.010729 0.036527 9.013906 9.738451 2.241462 -2.607222 6.098638 0.251684 11.204628 0.000001 71 C 1.473417 13.534655 0.447228 -0.178496 32.934199 0.45459858E+03 0.10807058E+05 8.953240 7.139500 0.177484 2.034230 0.999486 29.546181 85.401531 0.612756 0.420474 -1.061674 0.006496 -0.014522 0.012732 0.020376 -0.000849 0.013365 0.011490 -0.042055 0.020004 -0.029837 0.004000 0.025836 10.372625 12.180976 2.832263 -4.031464 6.680676 -0.741171 12.256224 0.000002 72 C 5.861407 0.579427 1.783829 -0.160501 32.413032 0.42929687E+03 0.10067171E+05 8.874917 6.938000 0.125402 2.025238 0.999307 29.057133 83.597349 0.621175 0.420477 -1.060968 0.002529 -0.008778 0.007456 0.011792 -0.001369 0.017844 -0.005693 -0.029434 -0.073728 -0.034805 0.006740 0.028066 10.365003 10.415035 1.809373 -3.796970 6.029177 0.652221 14.650798 0.000001 73 C 5.688502 -0.084063 0.557341 0.105147 35.472408 0.41089779E+03 0.94805828E+04 9.524558 6.832820 0.041953 2.031647 0.999412 26.089179 73.179179 0.623028 0.426086 -1.063056 -0.000152 -0.008903 0.006635 0.011104 -0.003782 0.000548 -0.005336 -0.010742 0.001046 -0.006969 -0.002481 0.009450 12.234333 13.481384 3.143327 -6.370197 6.739717 -0.826498 16.481899 0.000002 74 C -1.160269 11.279261 3.386395 0.557539 23.857292 0.26432371E+03 0.55400458E+04 7.564732 5.710968 0.025966 2.048647 0.999585 22.992028 64.389388 0.631560 0.462716 -1.026659 0.010538 0.047556 0.038590 0.062144 -0.005335 -0.053089 -0.048422 -0.012946 0.164435 -0.074054 -0.021057 0.095111 8.930180 10.231060 1.563490 2.232962 10.258340 3.000284 6.301140 0.000003 75 C -2.010583 10.279764 2.632545 -0.037843 38.429577 0.44800449E+03 0.10530184E+05 9.816546 6.991579 0.036330 2.008510 0.999270 27.586287 77.319067 0.636873 0.409166 -1.077185 -0.028170 -0.038850 -0.013422 0.049830 -0.001890 -0.008017 0.002326 0.003869 -0.004107 -0.007712 -0.001958 0.009670 12.176655 13.373205 2.501890 3.936485 14.776745 4.940700 8.380015 0.000002 76 C -1.469648 9.030768 2.290348 -0.102374 34.483682 0.43706486E+03 0.10319557E+05 9.264270 7.018458 -0.047715 1.953888 0.999641 29.664329 86.294610 0.613793 0.422638 -1.057128 -0.026506 -0.001817 -0.000151 0.026568 -0.013630 0.001955 -0.015526 0.021108 -0.009057 -0.024418 0.002123 0.022294 10.658543 11.178947 1.264891 2.765205 13.232385 4.110017 7.564297 0.000005 77 C 2.888742 10.609637 2.232751 -0.105786 37.016178 0.46865563E+03 0.11298189E+05 9.854616 7.356632 -0.218514 1.897134 0.999344 30.395966 90.336523 0.586699 0.433047 -1.047184 -0.010167 -0.040618 0.012949 0.043828 -0.003865 -0.027321 0.000725 -0.018758 0.031221 -0.032355 0.004096 0.028259 11.767115 13.648859 1.679488 3.743896 13.256921 4.179454 8.395564 0.000002 78 C 2.127350 9.723464 1.475513 -0.138679 37.162291 0.44995757E+03 0.10716505E+05 9.792289 7.130195 -0.028402 1.962416 0.999124 30.072559 88.266389 0.606963 0.423704 -1.054979 0.006598 0.002491 0.033189 0.033930 -0.002363 0.006027 -0.007353 0.043394 0.029123 -0.028016 0.007027 0.020989 11.984063 11.434581 1.508525 2.748772 16.030378 5.442389 8.487229 0.000004 79 C 3.945912 8.146312 1.551745 -0.141410 35.322289 0.43893219E+03 0.10361110E+05 9.371009 6.989793 0.130311 2.012721 0.999516 29.709817 86.047180 0.621634 0.417410 -1.061813 -0.000042 0.013547 0.015970 0.020942 -0.018869 -0.003425 0.001331 -0.032158 -0.024231 -0.021252 -0.007766 0.029018 10.897081 12.693780 1.637556 3.689413 11.956378 3.911415 8.041085 0.000007 80 C 2.646672 8.484226 1.129928 0.149973 42.413967 0.38628274E+03 0.88020589E+04 10.635666 6.641320 -0.305699 1.924225 0.998810 25.949206 73.036008 0.627758 0.428188 -1.058612 -0.016434 -0.025345 -0.010045 0.031833 0.018364 0.015152 0.024133 0.000218 0.003016 -0.024512 -0.014189 0.038701 14.436544 14.394926 4.218360 5.454882 17.907132 7.544890 11.007575 0.000004 81 C 1.877252 7.579301 0.333727 -0.110606 77.599457 0.49798234E+03 0.12019171E+05 14.970418 7.419804 0.501644 2.104746 0.999412 30.183114 85.741181 0.612129 0.414574 -1.073595 0.066659 0.077202 0.071843 0.124760 -0.062598 -0.040446 -0.034130 0.031063 -0.025912 -0.092468 0.021664 0.070804 22.574350 19.944981 15.021229 11.689644 27.910185 15.778713 19.867883 0.000004 82 C 1.855038 12.671976 5.700460 0.121064 26.982687 0.33097580E+03 0.73136813E+04 8.029670 6.204722 -0.061886 2.008163 0.999048 25.809055 73.408423 0.635458 0.436194 -1.045412 -0.026324 0.035664 0.024230 0.050517 0.021237 -0.036850 -0.012166 -0.055905 -0.091514 -0.059647 0.002113 0.057534 9.340704 9.893488 -2.089419 2.713525 6.076679 1.153182 12.051944 0.000000 83 C 3.679127 -0.326010 6.974381 0.102770 26.381748 0.33976346E+03 0.75426621E+04 7.834806 6.236189 0.173802 2.076704 0.999644 26.016445 73.704171 0.642784 0.429233 -1.051650 0.035082 -0.013649 -0.036558 0.052474 0.008681 -0.026543 0.002777 -0.041289 -0.087071 -0.047099 0.010065 0.037034 8.988239 9.713053 -2.236954 2.597118 6.084259 0.251023 11.167405 0.000001 84 C 4.560931 -0.427609 8.022995 -0.180331 32.977646 0.45539597E+03 0.10830577E+05 8.961456 7.146512 0.176363 2.033702 0.999492 29.569009 85.480844 0.612369 0.420562 -1.061636 0.007393 0.014262 -0.010671 0.019286 0.000656 -0.013131 0.011283 -0.043119 0.019822 -0.030058 0.004069 0.025988 10.382930 12.194697 -2.835552 4.037883 6.686935 -0.745220 12.267159 0.000002 85 C 2.773893 12.527619 6.686394 -0.159161 32.324020 0.42781416E+03 0.10023416E+05 8.859365 6.926615 0.131846 2.027933 0.999251 29.003650 83.397669 0.621623 0.420551 -1.060955 0.001947 0.008120 -0.009346 0.012532 0.000052 -0.015643 -0.006210 -0.028868 -0.072475 -0.032832 0.005421 0.027411 10.345972 10.399659 -1.807956 3.789981 6.020202 0.648834 14.618055 0.000001 86 C 5.688502 -1.232948 7.912882 0.105978 35.466847 0.41081273E+03 0.94790026E+04 9.528012 6.834984 0.037185 2.030254 0.999363 26.084183 73.188664 0.622479 0.426444 -1.062735 -0.000507 0.009002 -0.007504 0.011730 0.003323 0.000674 -0.005176 -0.010788 0.002307 -0.007381 -0.001504 0.008884 12.240120 13.489233 -3.145239 6.377052 6.742128 -0.830299 16.488998 0.000002 87 N -0.760115 12.132974 14.285877 -0.215772 34.777774 0.50668406E+03 0.12160501E+05 8.907601 7.294515 0.000042 2.035233 0.998241 27.431868 75.218233 0.648045 0.393810 -1.098365 -0.098460 -0.004559 0.098490 0.139340 0.015386 0.050816 0.017112 -0.035118 -0.067574 -0.065973 0.009828 0.056145 10.185461 10.483709 2.596911 -1.863253 7.139319 1.353210 12.933356 -0.000003 88 N 2.327395 -1.659949 11.124790 -0.218344 34.906595 0.50898705E+03 0.12231808E+05 8.934265 7.315005 -0.005438 2.032444 0.998245 27.496793 75.489602 0.646500 0.394234 -1.097874 -0.098196 0.003996 -0.097815 0.138658 -0.015132 -0.050011 0.015883 -0.034443 -0.067177 -0.064945 0.010301 0.054645 10.218233 10.519746 -2.604513 1.878604 7.157973 1.352600 12.976979 -0.000003 89 N 3.847705 -0.342939 2.654568 -0.215772 34.777774 0.50668410E+03 0.12160502E+05 8.907601 7.294515 0.000041 2.035233 0.998241 27.431869 75.218236 0.648045 0.393810 -1.098365 0.098460 0.004559 -0.098490 0.139340 0.015386 0.050816 0.017112 -0.035118 -0.067573 -0.065973 0.009828 0.056145 10.185461 10.483709 2.596910 -1.863253 7.139318 1.353209 12.933355 -0.000003 90 N 0.760195 13.449984 5.815655 -0.218345 34.906594 0.50898706E+03 0.12231808E+05 8.934265 7.315006 -0.005438 2.032444 0.998245 27.496793 75.489605 0.646500 0.394234 -1.097874 0.098196 -0.003996 0.097815 0.138658 -0.015132 -0.050011 0.015883 -0.034443 -0.067177 -0.064945 0.010301 0.054645 10.218233 10.519747 -2.604514 1.878605 7.157973 1.352599 12.976979 -0.000003 91 O 1.738327 11.084957 12.101915 -0.571560 39.367478 0.61979730E+03 0.15427666E+05 9.174944 7.707227 0.210811 2.117875 0.994723 28.052621 74.855549 0.684664 0.359400 -1.139504 -0.020577 -0.022907 0.010121 0.032413 -0.000704 0.026203 0.022839 -0.104880 -0.084488 -0.061802 -0.010196 0.071998 10.343918 9.086051 -0.255348 -0.106668 14.130176 3.479570 7.815525 -0.000002 92 O -0.004908 9.705389 12.139353 -0.556608 31.296254 0.48185608E+03 0.11279280E+05 7.826683 6.786982 0.600746 2.237894 0.996485 27.567549 71.683206 0.729919 0.358482 -1.138536 0.011611 -0.012269 -0.008655 0.018980 0.009804 0.020120 -0.049127 0.129253 0.083292 -0.099561 0.034457 0.065104 8.503482 12.621261 0.088425 -1.843165 6.540725 0.676548 6.348461 0.000004 93 O 4.825845 -0.611933 13.308752 -0.572382 39.337699 0.61927940E+03 0.15410927E+05 9.169014 7.702978 0.218891 2.120536 0.994639 28.044124 74.813596 0.685018 0.359304 -1.139626 -0.021270 0.021181 -0.010558 0.031820 0.001657 -0.026525 0.022586 -0.102041 -0.085100 -0.061538 -0.009016 0.070554 10.336422 9.079436 0.253915 0.106870 14.119293 3.476233 7.810538 -0.000002 94 O 3.082618 0.767635 13.271314 -0.556955 31.277638 0.48157163E+03 0.11270646E+05 7.822339 6.784205 0.600542 2.237898 0.996481 27.562565 71.657505 0.730213 0.358400 -1.138632 0.010895 0.012120 0.008424 0.018345 -0.009510 -0.020006 -0.049869 0.128942 0.083792 -0.099922 0.034769 0.065153 8.497594 12.610006 -0.089794 1.840283 6.538070 0.675729 6.344707 0.000003 95 O 1.349263 0.705078 4.838530 -0.571560 39.367482 0.61979742E+03 0.15427669E+05 9.174945 7.707228 0.210811 2.117875 0.994723 28.052624 74.855558 0.684664 0.359400 -1.139504 0.020577 0.022907 -0.010121 0.032413 -0.000704 0.026203 0.022839 -0.104880 -0.084488 -0.061802 -0.010196 0.071998 10.343917 9.086051 -0.255348 -0.106667 14.130175 3.479569 7.815525 -0.000002 96 O 3.092498 2.084646 4.801092 -0.556608 31.296247 0.48185596E+03 0.11279276E+05 7.826682 6.786981 0.600747 2.237894 0.996485 27.567545 71.683192 0.729919 0.358482 -1.138536 -0.011611 0.012269 0.008655 0.018980 0.009804 0.020120 -0.049127 0.129253 0.083292 -0.099561 0.034457 0.065103 8.503481 12.621259 0.088424 -1.843164 6.540724 0.676548 6.348460 0.000004 97 O -1.738255 12.401968 3.631693 -0.572382 39.337700 0.61927947E+03 0.15410929E+05 9.169014 7.702979 0.218891 2.120536 0.994639 28.044126 74.813602 0.685018 0.359304 -1.139626 0.021270 -0.021181 0.010558 0.031820 0.001656 -0.026525 0.022586 -0.102041 -0.085100 -0.061538 -0.009016 0.070554 10.336421 9.079436 0.253915 0.106869 14.119290 3.476232 7.810537 -0.000002 98 O 0.004972 11.022400 3.669131 -0.556954 31.277629 0.48157146E+03 0.11270641E+05 7.822337 6.784204 0.600543 2.237899 0.996481 27.562559 71.657484 0.730214 0.358400 -1.138632 -0.010895 -0.012120 -0.008425 0.018345 -0.009510 -0.020006 -0.049869 0.128942 0.083792 -0.099922 0.034769 0.065153 8.497593 12.610004 -0.089794 1.840282 6.538068 0.675729 6.344705 0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000178 The total net atomic charge of the unit cell is 0.000004 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= 47570 The rms potential error without charges in kcal/mol is= 4.61792 The rms potential error with partial charges in kcal/mol is= 0.68052 The RRMSE value at monopole order= 0.14737 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.68329 The RRMSE value at monopole order with cloud penetration is= 0.14797 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.27896 The RRMSE value at dipole order= 0.06041 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.28006 The RRMSE value at dipole order with cloud penetration= 0.06065 ****************************************************** 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.