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-12.162233 9.339763 16.125805 -0.527268 O -0.389610 20.812696 12.220068 -0.573084 O 7.937588 -7.226316 13.215478 -0.586365 O -1.853745 21.937197 11.259085 -0.498272 O 8.618431 -6.833461 15.322863 -0.527259 O 22.430001 7.516863 10.580298 -0.573084 O 22.617926 4.677684 13.903482 -0.586365 O 21.603310 5.671639 11.073665 -0.498272 O -9.273826 5.862462 15.297381 -0.527259 O 30.818963 1.782942 0.420176 -0.573064 O 1.607801 1.668552 2.212836 -0.586375 O -0.833089 3.117959 0.810533 -0.498260 O 1.751220 -0.542901 2.597229 -0.527268 O 2.474922 21.825468 13.133882 -0.573066 O 12.103998 -5.753281 11.341222 -0.586364 O 3.217507 23.730166 12.743525 -0.498270 O 9.971205 -6.355214 10.956829 -0.527250 O 10.677076 15.827362 2.973760 -0.573054 O -3.129063 -0.592443 26.758692 -0.586381 O 9.212934 14.432872 2.480393 -0.498275 O -2.448238 1.036166 25.364793 -0.527250 O -3.151805 16.178621 25.353950 -0.573061 O -7.140943 14.568929 24.556700 -0.586375 O -4.700053 16.508057 24.002610 -0.498255 O -7.284362 13.130324 26.279692 -0.527268 O 5.237157 10.246562 15.308224 -0.573084 O 5.049232 5.949019 16.105474 -0.586365 O 6.063848 8.896694 16.659564 -0.498272 O 3.740684 5.334239 14.382482 -0.527259 O 16.990082 20.989234 11.914288 -0.573055 O -2.404079 -7.819002 14.242062 -0.586381 O -14.746076 20.719272 13.368638 -0.498275 O -3.084904 -5.797552 13.528576 -0.527251 O 25.192236 15.189267 1.639770 -0.573066 O 15.563160 2.952615 26.420112 -0.586364 O 24.449651 16.479661 0.185420 -0.498270 O -4.437701 18.635086 0.025482 -0.527250 O 14.125568 22.287002 12.334464 -0.573054 O -6.570484 -8.705598 16.454897 -0.586381 O 13.383003 22.901313 14.179171 -0.498275 O -4.437702 -9.339458 16.125805 -0.527251 O 5.923277 10.489120 12.220068 -0.573066 O 8.662738 7.226565 13.215478 -0.586364 O 7.387399 9.364602 11.259085 -0.498270 O 7.981923 6.833750 15.322863 -0.527250 O 27.370607 12.921150 1.219594 -0.573064 O 16.116025 -1.271085 24.207277 -0.586375 O 17.130634 -3.224752 26.483003 -0.498260 O 14.807500 0.528446 24.536369 -0.527268 O 18.981511 1.255363 1.333990 -0.573084 O 14.992383 2.750630 0.338580 -0.586365 O 17.433280 2.260935 2.294973 -0.498272 O 3.782295 -13.672763 25.339311 -0.527259 O -5.143532 15.474280 2.973760 -0.573084 O -13.470730 0.592948 26.758692 -0.586365 O -3.679397 16.868761 2.480393 -0.498272 O -14.151573 -1.035686 25.364793 -0.527259 O 3.058757 9.476366 13.133882 -0.573064 O 4.496304 5.753495 11.341222 -0.586375 O 2.316167 7.571661 12.743525 -0.498260 O 6.629091 6.355421 10.956829 -0.527268 O 7.914847 29.518652 0.420176 -0.573066 O 3.925732 29.633076 2.212836 -0.586364 O 6.366604 28.183643 0.810533 -0.498270 O 14.848964 0.542951 2.597229 -0.527250 O 16.303944 23.784923 10.580298 -0.573054 O -6.017590 -4.677421 13.903482 -0.586381 O 28.197288 -5.671430 11.073665 -0.498275 O -7.326120 -5.862173 15.297381 -0.527250 O 11.035840 -7.737624 13.554058 -1.043235 O 0.092961 0.000000 0.000000 -1.043235 O -0.030807 -0.043567 27.032213 -1.043285 O -11.097633 7.781703 13.629961 -1.043235 O 16.507189 0.000000 0.000000 -1.043235 O 5.564491 7.737880 13.554058 -1.043235 O -5.502335 -7.781446 13.629961 -1.043285 O -16.568982 0.044078 27.032213 -1.043235 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 10.512617 -7.429130 15.325031 0.954034 85.111207 0.17245936E+04 0.53961044E+05 16.162271 13.827654 0.060757 1.894971 0.998503 45.290588 124.021194 0.470838 0.415759 -1.128927 -0.024978 0.029849 0.022858 0.045137 -0.013611 -0.045262 0.027845 -0.004453 0.250730 -0.059860 -0.044673 0.104533 19.984684 19.621406 -0.419534 1.048208 23.090425 -1.400925 17.242221 -0.000001 2 Zn 11.625202 15.260545 25.337143 0.954024 85.114605 0.17246702E+04 0.53964228E+05 16.162936 13.828138 0.060647 1.894933 0.998502 45.291404 124.025772 0.470819 0.415769 -1.128916 0.036438 -0.013623 -0.022847 0.045114 -0.009199 -0.041137 0.033678 0.020580 0.250743 -0.059992 -0.044549 0.104541 19.985705 22.970388 0.764209 1.670325 19.743868 -0.521058 17.242858 -0.000001 3 Zn 1.444164 -1.025034 26.426889 0.954038 85.111441 0.17246068E+04 0.53961498E+05 16.162288 13.827729 0.060708 1.894951 0.998502 45.290640 124.020927 0.470836 0.415760 -1.128928 0.012918 -0.021282 -0.037632 0.045122 -0.063517 -0.039364 0.036194 0.052486 -0.088290 -0.060042 -0.044333 0.104374 19.984497 19.182505 2.204839 2.384198 19.598355 0.488545 21.172632 -0.000001 4 Zn 20.685687 8.845180 14.235285 0.954035 85.109540 0.17245540E+04 0.53959406E+05 16.161968 13.827423 0.060690 1.894952 0.998503 45.290300 124.019281 0.470846 0.415754 -1.128932 -0.024387 0.005097 0.037657 0.045153 -0.065907 -0.047012 0.025329 0.039017 -0.088299 -0.059712 -0.044653 0.104365 19.984190 18.166458 1.845403 0.333773 20.612778 -2.409048 21.173333 -0.000001 5 Zn -0.554046 1.335883 25.879576 0.954037 85.111541 0.17246095E+04 0.53961606E+05 16.162300 13.827739 0.060711 1.894951 0.998502 45.290678 124.021068 0.470835 0.415760 -1.128928 -0.025000 0.004863 -0.037247 0.045122 -0.032378 0.034651 -0.066970 -0.072713 0.046020 -0.060041 -0.044334 0.104375 19.984511 19.620731 1.117316 -0.160837 19.917787 3.232802 20.415016 -0.000001 6 Zn -10.508435 29.963142 1.223660 0.954035 85.109538 0.17245546E+04 0.53959429E+05 16.161968 13.827426 0.060690 1.894952 0.998503 45.290299 124.019279 0.470846 0.415755 -1.128932 0.036473 -0.012971 0.023243 0.045153 -0.031000 0.028742 -0.075310 -0.052026 0.032951 -0.059712 -0.044653 0.104365 19.984187 22.967394 1.063738 -1.495174 18.318527 1.343507 18.666641 -0.000001 7 Zn -9.622646 7.748221 14.782598 0.954034 85.111192 0.17245928E+04 0.53961012E+05 16.162269 13.827650 0.060759 1.894972 0.998503 45.290576 124.021146 0.470838 0.415759 -1.128927 0.012919 -0.021925 0.037279 0.045137 -0.002350 0.074870 -0.010035 0.097260 0.046008 -0.059860 -0.044673 0.104533 19.984682 19.182135 0.962244 -3.101515 20.356723 -0.926024 20.415187 -0.000001 8 Zn -1.447803 23.556438 12.330398 0.954024 85.114612 0.17246701E+04 0.53964227E+05 16.162936 13.828138 0.060647 1.894933 0.998502 45.291404 124.025771 0.470819 0.415769 -1.128916 -0.024379 0.030029 -0.023221 0.045114 -0.007790 0.080771 -0.001709 0.079449 0.032997 -0.059992 -0.044549 0.104541 19.985705 18.167070 -0.633764 -1.765656 23.122650 0.963541 18.667397 -0.000001 9 Zn 21.579420 6.093759 13.011625 0.954025 85.114621 0.17246700E+04 0.53964221E+05 16.162938 13.828138 0.060647 1.894933 0.998502 45.291400 124.025764 0.470818 0.415770 -1.128916 -0.024990 -0.034692 0.014395 0.045114 0.046184 0.010934 0.039545 -0.120672 -0.097946 -0.059992 -0.044549 0.104541 19.985710 19.622051 -0.697837 -0.887388 17.491766 -1.832250 22.843312 -0.000001 10 Zn 0.558218 1.728948 0.547313 0.954034 85.111222 0.17245938E+04 0.53961052E+05 16.162273 13.827655 0.060757 1.894971 0.998503 45.290588 124.021194 0.470837 0.415759 -1.128927 0.036468 0.026595 -0.000349 0.045137 0.040395 0.012713 0.042041 -0.110085 -0.141243 -0.059860 -0.044673 0.104533 19.984687 22.968679 -1.828380 -0.173543 17.415987 -0.822272 19.569395 -0.000001 11 Zn 12.510819 -6.722675 13.006745 0.954035 85.109540 0.17245546E+04 0.53959429E+05 16.161968 13.827426 0.060690 1.894952 0.998503 45.290298 124.019276 0.470846 0.415755 -1.128932 0.012935 0.043259 0.000388 0.045153 0.066014 -0.035238 -0.025691 0.034854 -0.141247 -0.059712 -0.044653 0.104365 19.984187 19.181070 -3.165384 0.717586 21.202440 0.437888 19.569052 -0.000001 12 Zn 9.618851 14.551017 0.542433 0.954038 85.111499 0.17246087E+04 0.53961571E+05 16.162293 13.827734 0.060720 1.894954 0.998502 45.290667 124.021013 0.470836 0.415760 -1.128928 -0.024373 -0.035134 -0.014411 0.045123 0.073865 -0.033448 -0.023192 0.035803 -0.097944 -0.060042 -0.044335 0.104377 19.984502 18.166345 -1.212126 1.431259 18.945421 1.447050 22.841741 -0.000001 13 Zn -6.091360 16.041520 25.337143 0.954034 85.111176 0.17245926E+04 0.53961003E+05 16.162267 13.827649 0.060759 1.894972 0.998503 45.290575 124.021143 0.470838 0.415759 -1.128927 -0.036468 0.013600 -0.022858 0.045137 -0.009187 0.041340 -0.033392 0.020573 0.250730 -0.059860 -0.044673 0.104533 19.984680 22.968677 0.763873 -1.670209 19.743150 0.521291 17.242212 -0.000001 14 Zn 6.087738 7.429420 15.325031 0.954024 85.114604 0.17246700E+04 0.53964221E+05 16.162936 13.828137 0.060647 1.894933 0.998502 45.291404 124.025772 0.470819 0.415769 -1.128916 0.024989 -0.029813 0.022847 0.045114 -0.013622 0.045464 -0.027559 -0.004443 0.250743 -0.059992 -0.044549 0.104541 19.985705 19.622035 -0.419602 -1.048030 23.092221 1.401114 17.242858 -0.000001 15 Zn -15.151993 22.456675 14.235285 0.954038 85.111411 0.17246064E+04 0.53961484E+05 16.162284 13.827727 0.060708 1.894951 0.998502 45.290640 124.020927 0.470836 0.415760 -1.128928 0.024371 -0.005086 0.037631 0.045122 -0.065897 0.047245 -0.025048 0.039023 -0.088290 -0.060042 -0.044333 0.104374 19.984489 18.166338 1.845564 -0.334119 20.614505 2.410686 21.172625 -0.000001 16 Zn 15.156339 1.025533 26.426889 0.954035 85.109539 0.17245543E+04 0.53959417E+05 16.161968 13.827424 0.060690 1.894952 0.998503 45.290299 124.019278 0.470846 0.415754 -1.128932 -0.012935 0.021293 -0.037657 0.045153 -0.063523 0.039551 -0.035881 0.052503 -0.088299 -0.059712 -0.044653 0.104365 19.984188 19.181070 2.204116 -2.382530 19.598165 -0.488319 21.173329 -0.000001 17 Zn 26.222994 -7.747942 14.782598 0.954037 85.111559 0.17246097E+04 0.53961612E+05 16.162302 13.827740 0.060711 1.894951 0.998502 45.290679 124.021071 0.470835 0.415760 -1.128928 -0.012918 0.021949 0.037247 0.045122 -0.002332 -0.074690 0.010346 0.097257 0.046020 -0.060041 -0.044334 0.104375 19.984516 19.182524 0.962385 3.101542 20.356003 0.925952 20.415020 -0.000001 18 Zn 6.981471 7.745381 12.330398 0.954035 85.109534 0.17245542E+04 0.53959413E+05 16.161967 13.827424 0.060690 1.894952 0.998503 45.290299 124.019278 0.470846 0.415754 -1.128932 0.024387 -0.030064 -0.023243 0.045153 -0.007761 -0.080583 0.001995 0.079434 0.032951 -0.059712 -0.044653 0.104365 19.984188 18.166457 -0.633634 1.765056 23.119466 -0.961844 18.666640 -0.000001 19 Zn 17.154541 -1.335394 25.879576 0.954034 85.111219 0.17245936E+04 0.53961042E+05 16.162273 13.827653 0.060757 1.894971 0.998503 45.290588 124.021193 0.470838 0.415759 -1.128927 0.024978 -0.004871 -0.037279 0.045137 -0.032393 -0.034418 0.067243 -0.072694 0.046007 -0.059860 -0.044673 0.104533 19.984687 19.621408 1.117545 0.160772 19.917448 -3.232808 20.415203 -0.000001 20 Zn 16.041956 1.338467 1.223660 0.954024 85.114607 0.17246702E+04 0.53964231E+05 16.162936 13.828138 0.060647 1.894933 0.998502 45.291405 124.025778 0.470819 0.415770 -1.128916 -0.036438 0.012975 0.023221 0.045114 -0.031027 -0.028535 0.075582 -0.052002 0.032997 -0.059992 -0.044549 0.104541 19.985705 22.970385 1.064450 1.496978 18.319334 -1.343493 18.667396 -0.000001 21 Zn -4.085339 16.750579 0.542433 0.954024 85.114611 0.17246700E+04 0.53964224E+05 16.162936 13.828138 0.060647 1.894933 0.998502 45.291405 124.025777 0.470819 0.415769 -1.128916 0.024379 0.035124 -0.014395 0.045114 0.073845 0.033639 0.023490 0.035801 -0.097946 -0.059992 -0.044549 0.104541 19.985705 18.167072 -1.212236 -1.431673 18.946736 -1.447376 22.843308 -0.000001 22 Zn 4.089504 6.722921 13.006745 0.954034 85.111229 0.17245942E+04 0.53961065E+05 16.162274 13.827656 0.060757 1.894971 0.998503 45.290588 124.021194 0.470837 0.415759 -1.128927 -0.012918 -0.043247 0.000349 0.045137 0.066014 0.035399 0.026000 0.034844 -0.141243 -0.059860 -0.044673 0.104533 19.984688 19.182145 -3.167122 -0.717396 21.202531 -0.437710 19.569387 -0.000001 23 Zn 4.975293 29.572648 0.547313 0.954035 85.109554 0.17245547E+04 0.53959433E+05 16.161970 13.827426 0.060690 1.894952 0.998503 45.290300 124.019280 0.470846 0.415754 -1.128932 -0.036473 -0.026614 -0.000388 0.045153 0.040391 -0.012476 -0.041786 -0.110092 -0.141247 -0.059712 -0.044653 0.104365 19.984190 22.967404 -1.826729 0.173658 17.416115 0.822515 19.569051 -0.000001 24 Zn -4.979096 -6.093513 13.011625 0.954038 85.111534 0.17246091E+04 0.53961585E+05 16.162297 13.827736 0.060720 1.894953 0.998502 45.290667 124.021013 0.470836 0.415760 -1.128928 0.025001 0.034690 0.014411 0.045123 0.046199 -0.010716 -0.039266 -0.120701 -0.097944 -0.060042 -0.044335 0.104377 19.984510 19.620734 -0.697939 0.887213 17.491046 1.831761 22.841750 -0.000001 25 Zn 0.663958 21.598848 13.554058 0.989122 85.467015 0.15166784E+04 0.45846026E+05 15.858250 12.809602 0.340583 1.983328 0.999670 43.800955 116.974533 0.499446 0.405704 -1.138574 0.029362 -0.083051 -0.000012 0.088088 -0.051246 0.000103 0.000150 -0.126976 -0.162824 -0.054535 -0.054191 0.108727 19.741065 21.145094 1.987541 0.001043 16.228321 0.000282 21.849780 -0.000001 26 Zn 31.208946 0.000000 0.000000 0.989122 85.467008 0.15166783E+04 0.45846021E+05 15.858249 12.809602 0.340583 1.983328 0.999670 43.800955 116.974535 0.499446 0.405704 -1.138574 -0.088088 -0.000010 -0.000007 0.088088 0.000069 0.000094 0.000151 0.163174 -0.162840 -0.054536 -0.054191 0.108727 19.741066 15.525385 -0.000413 0.000565 21.848402 0.001294 21.849410 -0.000001 27 Zn 11.730626 16.589543 1.625945 0.989130 85.469411 0.15166037E+04 0.45843051E+05 15.858304 12.809103 0.340532 1.983322 0.999670 43.800354 116.970766 0.499468 0.405692 -1.138586 0.029354 0.041512 0.071901 0.088060 0.025705 0.044522 0.062963 -0.018175 0.163581 -0.054528 -0.054527 0.109055 19.741655 21.147731 -0.994272 -1.722118 20.444681 -2.435434 17.632553 -0.000001 28 Zn -10.402869 8.764244 11.928113 0.989123 85.466964 0.15166772E+04 0.45845978E+05 15.858244 12.809596 0.340585 1.983328 0.999670 43.800939 116.974475 0.499447 0.405704 -1.138574 0.029354 0.041521 -0.071930 0.088088 0.025708 -0.044308 -0.062683 -0.018189 0.163595 -0.054536 -0.054192 0.108727 19.741059 21.146109 -0.992488 1.721134 20.443185 2.434748 17.633882 -0.000001 29 Zn 18.591504 0.000000 0.000000 0.989123 85.466943 0.15166769E+04 0.45845969E+05 15.858241 12.809595 0.340585 1.983329 0.999670 43.800937 116.974465 0.499447 0.405704 -1.138574 0.088088 0.000001 0.000011 0.088088 0.000046 0.000107 0.000148 0.163179 -0.162825 -0.054536 -0.054192 0.108727 19.741053 15.525374 0.000694 -0.000080 21.848027 0.001069 21.849760 -0.000001 30 Zn 4.869727 9.702994 13.554058 0.989122 85.467014 0.15166784E+04 0.45846024E+05 15.858250 12.809602 0.340583 1.983328 0.999670 43.800955 116.974533 0.499446 0.405704 -1.138574 -0.029353 0.083054 0.000007 0.088088 -0.051226 0.000111 0.000138 -0.127000 -0.162840 -0.054535 -0.054191 0.108727 19.741065 21.146118 1.986790 0.001020 16.227662 0.000957 21.849416 -0.000001 31 Zn 15.936532 22.537568 11.928113 0.989130 85.469395 0.15166038E+04 0.45843056E+05 15.858303 12.809103 0.340532 1.983322 0.999670 43.800354 116.970767 0.499468 0.405692 -1.138586 -0.029354 -0.041512 -0.071901 0.088060 0.025705 0.044522 0.062963 -0.018176 0.163581 -0.054528 -0.054527 0.109055 19.741652 21.147715 -0.994266 -1.722114 20.444681 -2.435438 17.632560 -0.000001 32 Zn -6.197100 14.712074 1.625945 0.989122 85.467027 0.15166783E+04 0.45846021E+05 15.858251 12.809601 0.340583 1.983328 0.999670 43.800956 116.974535 0.499446 0.405704 -1.138574 -0.029362 -0.041515 0.071930 0.088088 0.025712 -0.044329 -0.062668 -0.018170 0.163594 -0.054535 -0.054191 0.108727 19.741069 21.145100 -0.992843 1.721803 20.444211 2.434281 17.633894 -0.000001 33 H 11.812771 -4.211458 18.083824 0.111183 1.197781 0.86029778E+01 0.84175503E+02 1.724971 1.610641 -0.947787 2.428847 0.998451 3.241449 8.444700 0.553591 1.130784 -0.747100 -0.024365 -0.025219 0.021872 0.041328 0.010046 -0.013076 -0.001612 -0.004601 0.025298 -0.018218 -0.000066 0.018285 1.789584 1.722278 0.500628 -0.163638 2.057456 -0.116229 1.589017 -0.000000 34 H 12.436951 -2.399085 19.178992 0.120130 1.185211 0.87543144E+01 0.86405757E+02 1.748390 1.652820 -0.896894 2.452800 0.998991 3.258531 8.648350 0.530304 1.170201 -0.737510 -0.013729 -0.000876 0.031213 0.034110 0.009091 -0.012777 -0.001977 -0.008792 0.023385 -0.018149 0.000848 0.017301 1.799934 1.506564 0.112500 -0.160082 1.598528 0.239995 2.294709 -0.000000 35 H 14.475434 -1.140791 16.088667 0.120639 1.206344 0.91284574E+01 0.91365859E+02 1.785350 1.701261 -1.075064 2.368161 0.997959 3.376844 9.129093 0.514688 1.188983 -0.732010 0.022404 0.023030 -0.019902 0.037794 0.013366 -0.010873 0.001047 -0.000720 0.036427 -0.021695 0.003387 0.018308 1.833855 1.665308 0.370577 -0.196966 2.150375 -0.117754 1.685884 0.000001 36 H 13.873386 -3.142539 14.833561 0.125883 1.154613 0.83526361E+01 0.81321154E+02 1.699418 1.601556 -0.951795 2.435536 0.998698 3.198078 8.376900 0.546304 1.151575 -0.741910 0.014532 -0.005741 -0.039435 0.042418 0.006825 -0.012054 -0.002310 -0.001653 0.029078 -0.014711 -0.002942 0.017653 1.743681 1.438824 0.035937 -0.203739 1.606918 0.274829 2.185300 -0.000000 37 H 12.051822 0.446205 16.663359 0.133376 1.097765 0.80472604E+01 0.77806133E+02 1.666405 1.591040 -0.865940 2.483134 0.999293 3.127713 8.227682 0.537026 1.179628 -0.735713 -0.035373 -0.020073 -0.003290 0.040805 0.010465 0.010117 -0.010453 0.012752 -0.006899 -0.021581 0.006737 0.014844 1.711583 1.837056 0.380290 0.109443 1.904860 -0.061761 1.392832 0.000001 38 H 10.420556 -10.035108 19.073270 0.120506 1.217777 0.86792752E+01 0.85127741E+02 1.749155 1.623777 -0.907047 2.452175 0.998804 3.208353 8.374392 0.548173 1.139202 -0.745558 -0.010974 0.036364 0.009941 0.039263 -0.009161 -0.007772 0.005529 -0.024577 0.021445 -0.020150 0.002348 0.017802 1.809800 1.479363 -0.344984 -0.107008 2.337142 0.117442 1.612893 -0.000001 39 H 10.588774 -11.867803 20.518133 0.101368 1.292115 0.97724525E+01 0.99589177E+02 1.876858 1.764059 -0.991843 2.391911 0.998233 3.503632 9.587814 0.503319 1.194137 -0.730512 -0.015137 0.003601 0.030589 0.034319 -0.012457 -0.009178 0.003653 -0.013724 0.024250 -0.019684 0.002209 0.017475 1.957680 1.605574 -0.049340 -0.396177 1.797860 -0.108783 2.469607 0.000000 40 H 1.051529 17.112746 17.934730 0.121735 1.231876 0.93179956E+01 0.93865169E+02 1.819010 1.727253 -1.100616 2.355007 0.997896 3.403673 9.270537 0.506411 1.200662 -0.729276 0.008534 -0.034813 -0.010169 0.037258 -0.006107 -0.010973 0.005603 -0.024903 0.022653 -0.020992 0.002987 0.018005 1.865343 1.583776 -0.382961 -0.071398 2.251014 0.112248 1.761238 0.000001 41 H 0.907657 19.050299 16.275713 0.113264 1.216881 0.87979123E+01 0.87015442E+02 1.768605 1.648860 -1.061765 2.367559 0.998114 3.369092 8.975069 0.534405 1.158828 -0.738706 0.016179 -0.002241 -0.039255 0.042518 -0.010083 -0.012855 0.006384 -0.011029 0.028337 -0.018898 -0.002262 0.021160 1.845482 1.484790 -0.072916 -0.276740 1.619275 -0.117934 2.432382 0.000001 42 H 2.970525 18.047120 20.203679 0.149654 1.075464 0.75898028E+01 0.72348199E+02 1.651344 1.552574 -0.853666 2.500800 0.999632 3.013662 7.882572 0.539515 1.190983 -0.733639 0.006818 0.039373 -0.004789 0.040245 0.004811 -0.001443 -0.001787 -0.006074 -0.055191 -0.018557 0.003517 0.015041 1.700191 1.512143 -0.130777 0.047033 2.262144 -0.137740 1.326285 0.000001 43 H -18.974860 17.558838 22.578350 0.111193 1.200781 0.86288716E+01 0.84488983E+02 1.727959 1.613208 -0.947791 2.428855 0.998453 3.241746 8.447391 0.553098 1.130987 -0.747096 -0.015651 -0.031373 -0.021869 0.041321 0.009263 -0.002835 0.012874 -0.009059 0.025257 -0.018220 -0.000072 0.018291 1.792806 1.708555 0.496193 0.055162 2.078264 0.193531 1.591600 -0.000000 44 H -17.474209 18.751418 21.483182 0.120079 1.188898 0.87875361E+01 0.86813798E+02 1.752278 1.656222 -0.897003 2.452737 0.998990 3.259569 8.654440 0.529643 1.170580 -0.737468 0.003762 -0.013231 -0.031214 0.034111 0.009855 -0.002353 0.012705 -0.004607 0.023358 -0.018143 0.000827 0.017316 1.804078 1.520692 0.116845 -0.280701 1.590822 0.071176 2.300719 -0.000000 45 H -5.900675 -10.208780 24.573507 0.120635 1.216510 0.92224501E+01 0.92530513E+02 1.795578 1.710343 -1.075155 2.368109 0.997958 3.378399 9.140232 0.513235 1.189464 -0.732038 0.014245 0.028791 0.019902 0.037788 0.010653 -0.004586 0.009904 -0.016186 0.036492 -0.021705 0.003388 0.018318 1.844710 1.874685 0.445011 0.045830 1.964168 0.227144 1.695276 0.000001 46 H -7.587247 -11.443616 25.828613 0.125880 1.154221 0.83483379E+01 0.81256578E+02 1.697865 1.600228 -0.951625 2.435616 0.998699 3.197052 8.368913 0.547082 1.150258 -0.742234 -0.010255 0.011789 0.039439 0.042421 0.005821 -0.001818 0.012166 -0.007303 0.029092 -0.014711 -0.002977 0.017687 1.742015 1.564285 0.080643 -0.326545 1.478823 0.100303 2.182938 -0.000000 47 H -3.596585 -11.964805 23.998815 0.133374 1.095531 0.80276198E+01 0.77576931E+02 1.664587 1.589397 -0.865957 2.483140 0.999293 3.127870 8.228817 0.537095 1.180074 -0.735566 -0.007136 -0.040035 0.003298 0.040800 0.004143 0.013250 -0.006042 -0.023081 -0.006918 -0.021606 0.006765 0.014841 1.709664 1.656437 0.316459 0.094492 2.081073 -0.082513 1.391481 0.000001 48 H 9.198896 14.305029 21.588904 0.120498 1.215046 0.86572919E+01 0.84878544E+02 1.748002 1.622793 -0.906996 2.452195 0.998804 3.209085 8.381172 0.547665 1.140711 -0.745133 0.037945 0.001783 -0.009941 0.039266 0.000618 -0.007811 0.005508 0.030706 0.021562 -0.020215 0.002380 0.017835 1.808571 2.456648 0.001210 -0.146294 1.357136 0.061687 1.611929 -0.000001 49 H 7.414922 13.852707 20.144041 0.101352 1.287138 0.97256633E+01 0.98984895E+02 1.870693 1.758689 -0.992146 2.391723 0.998234 3.502199 9.575006 0.504622 1.192588 -0.730812 0.008496 -0.013062 -0.030620 0.034357 -0.005363 -0.006521 0.007432 0.026225 0.024481 -0.019660 0.002182 0.017478 1.950972 1.801633 0.021944 -0.029340 1.591220 0.407538 2.460062 0.000000 50 H 4.716864 14.521020 22.727444 0.121735 1.227166 0.92735091E+01 0.93300443E+02 1.813388 1.722268 -1.100574 2.355012 0.997898 3.402095 9.258870 0.507549 1.199468 -0.729495 -0.035690 -0.003561 0.010200 0.037289 0.003104 -0.008918 0.008467 0.027023 0.022584 -0.020975 0.003009 0.017967 1.859419 2.408796 -0.087703 -0.128841 1.413633 0.029717 1.755827 0.000001 51 H 6.591587 15.031252 24.386461 0.113264 1.216146 0.87919431E+01 0.86946550E+02 1.768188 1.648507 -1.061838 2.367510 0.998112 3.369708 8.977854 0.534331 1.159119 -0.738618 -0.007499 0.014501 0.039256 0.042516 -0.004361 -0.010291 0.010013 0.021256 0.028302 -0.018908 -0.002241 0.021149 1.845026 1.649847 -0.014450 0.018918 1.453641 0.300090 2.431589 0.000001 52 H 4.958112 16.641681 20.458495 0.149660 1.067372 0.75205867E+01 0.71526370E+02 1.642156 1.544630 -0.853819 2.500723 0.999631 3.011815 7.869538 0.541331 1.189675 -0.733820 0.034863 0.019564 0.004784 0.040263 0.005704 0.001184 0.001961 -0.001273 -0.055205 -0.018561 0.003470 0.015092 1.690391 2.245892 0.132590 0.144158 1.505219 0.001521 1.320061 0.000001 53 H 1.746486 -5.375805 25.630724 0.111196 1.197804 0.86030610E+01 0.84177392E+02 1.725094 1.610722 -0.947852 2.428838 0.998452 3.241387 8.444878 0.553534 1.130888 -0.747075 0.037857 0.015669 -0.005335 0.041317 0.001837 -0.008654 0.004670 0.017510 -0.043288 -0.018212 -0.000066 0.018278 1.789721 2.044022 0.453873 -0.059456 1.963071 0.031136 1.362071 -0.000001 54 H 1.578260 -7.510579 25.093983 0.120131 1.183259 0.87362038E+01 0.86175887E+02 1.745645 1.650433 -0.896837 2.452822 0.998991 3.257566 8.641101 0.531054 1.169242 -0.737717 0.030479 -0.010965 -0.010714 0.034117 0.002230 -0.006935 0.006288 0.017537 -0.041705 -0.018136 0.000836 0.017300 1.797000 1.986737 -0.326268 -0.215934 1.975057 0.159802 1.429206 -0.000000 55 H -2.217635 -7.526221 26.031924 0.120655 1.206299 0.91277967E+01 0.91355190E+02 1.785064 1.701004 -1.075049 2.368165 0.997958 3.376816 9.128030 0.514829 1.188710 -0.732072 -0.034569 -0.014419 0.005009 0.037788 -0.000773 -0.010111 0.002130 0.012073 -0.056237 -0.021652 0.003359 0.018293 1.833545 2.100805 0.377297 -0.015116 1.922452 0.139379 1.477379 0.000001 56 H -2.098101 -5.183291 26.696073 0.125894 1.153508 0.83428542E+01 0.81203847E+02 1.698396 1.600651 -0.951769 2.435552 0.998699 3.197586 8.375053 0.546429 1.151622 -0.741887 -0.034341 0.019738 0.015166 0.042413 -0.000732 -0.007807 0.003718 0.019342 -0.034758 -0.014750 -0.002937 0.017687 1.742601 1.883286 -0.318403 -0.226355 1.884345 0.242334 1.460174 -0.000000 57 H -1.688664 -7.773530 23.136777 0.133382 1.094977 0.80233574E+01 0.77534240E+02 1.664746 1.589531 -0.865792 2.483214 0.999295 3.128576 8.233645 0.536730 1.180900 -0.735354 0.018551 0.031958 -0.017284 0.040794 0.006184 0.006222 -0.016006 0.001352 -0.019772 -0.021599 0.006762 0.014836 1.709840 1.661745 0.394777 0.047227 1.968040 -0.149393 1.499735 0.000001 58 H 16.830399 14.242229 0.748184 0.120515 1.221156 0.87098655E+01 0.85523947E+02 1.754715 1.628498 -0.907152 2.452133 0.998802 3.210377 8.391118 0.546305 1.141811 -0.744949 -0.005379 -0.024807 -0.029945 0.039256 -0.007207 0.000703 0.017528 0.005095 0.002851 -0.020241 0.002404 0.017837 1.815785 1.623419 0.042135 0.174066 1.725924 0.516332 2.098012 -0.000001 59 H 18.817999 14.550561 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0.43515971E+03 0.99001460E+04 7.998008 6.337611 0.487722 2.224657 0.998188 26.223145 66.567036 0.777821 0.346126 -1.152018 -0.018936 -0.007591 -0.016452 0.026208 0.033994 0.041399 -0.027875 -0.030572 -0.024347 -0.072123 0.030739 0.041384 9.930408 8.054034 3.831138 2.298014 12.409845 5.425896 9.327343 -0.000001 793 O 7.914847 29.518652 0.420176 -0.573066 34.660611 0.43690542E+03 0.99638578E+04 8.322360 6.349195 0.517148 2.229011 0.998468 26.398933 67.403909 0.776220 0.346004 -1.150495 0.007902 -0.038444 -0.013706 0.041572 0.027625 -0.011626 0.021596 -0.046354 0.128599 -0.061309 0.009184 0.052124 10.331993 7.438371 -1.220923 0.259714 17.456858 -3.940681 6.100749 -0.000001 794 O 3.925732 29.633076 2.212836 -0.586364 34.245520 0.48415315E+03 0.11298260E+05 8.271129 6.650435 0.589376 2.232261 0.998534 27.460336 70.308763 0.766176 0.342569 -1.156453 -0.007319 0.009034 0.025670 0.028180 -0.053055 0.004636 0.049484 -0.024646 0.052346 -0.077247 0.004128 0.073119 10.227430 10.107216 -2.430284 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-0.000001 803 O -0.030807 -0.043567 27.032213 -1.043285 56.087121 0.12401028E+04 0.36488816E+05 10.985821 10.242487 0.029218 1.925480 0.999018 37.385716 106.322309 0.656175 0.317237 -1.182809 -0.012050 -0.017041 -0.029515 0.036149 0.001272 0.002203 0.003116 -0.000899 0.008094 -0.002699 -0.002698 0.005396 12.551546 12.718595 -0.118124 -0.204597 12.635069 -0.289345 12.300973 -0.000001 804 O -11.097633 7.781703 13.629961 -1.043235 56.093897 0.12403125E+04 0.36498013E+05 10.988805 10.245064 0.029087 1.925454 0.999016 37.387548 106.346066 0.655901 0.317343 -1.182662 -0.012035 -0.017035 0.029482 0.036114 0.001266 -0.002101 -0.002968 -0.000901 0.008177 -0.002707 -0.002533 0.005240 12.555281 12.722286 -0.118020 0.204107 12.638479 0.289402 12.305077 -0.000001 805 O 16.507189 0.000000 0.000000 -1.043235 56.093888 0.12403121E+04 0.36497999E+05 10.988804 10.245062 0.029087 1.925454 0.999016 37.387546 106.346062 0.655901 0.317343 -1.182662 -0.036114 0.000012 0.000004 0.036114 0.000041 0.000071 0.000077 0.007899 -0.007736 -0.002707 -0.002533 0.005240 12.555279 12.054547 0.000475 -0.000078 12.805729 0.000080 12.805562 -0.000001 806 O 5.564491 7.737880 13.554058 -1.043235 56.093898 0.12403124E+04 0.36498011E+05 10.988805 10.245064 0.029087 1.925454 0.999016 37.387550 106.346076 0.655901 0.317343 -1.182662 0.012035 -0.034050 0.000013 0.036114 -0.002452 0.000046 0.000091 -0.006200 -0.007718 -0.002707 -0.002533 0.005239 12.555281 12.722286 0.235773 -0.000155 12.137796 0.000340 12.805760 -0.000001 807 O -5.502335 -7.781446 13.629961 -1.043285 56.087121 0.12401029E+04 0.36488819E+05 10.985821 10.242488 0.029218 1.925480 0.999018 37.385716 106.322310 0.656175 0.317237 -1.182809 0.012050 0.017041 0.029515 0.036149 0.001272 0.002203 0.003116 -0.000900 0.008094 -0.002698 -0.002698 0.005396 12.551546 12.718597 -0.118128 -0.204593 12.635066 -0.289342 12.300975 -0.000001 808 O -16.568982 0.044078 27.032213 -1.043235 56.093897 0.12403123E+04 0.36498007E+05 10.988804 10.245063 0.029087 1.925454 0.999016 37.387550 106.346076 0.655901 0.317343 -1.182662 0.012050 0.017025 -0.029482 0.036114 0.001268 -0.002098 -0.002970 -0.000890 0.008177 -0.002707 -0.002533 0.005240 12.555281 12.721969 -0.118129 0.204818 12.638795 0.288903 12.305079 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000005 The total net atomic charge of the unit cell is 0.000044 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= 5477016 The rms potential error without charges in kcal/mol is= 2.18988 The rms potential error with partial charges in kcal/mol is= 0.45179 The RRMSE value at monopole order= 0.20631 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.45686 The RRMSE value at monopole order with cloud penetration is= 0.20862 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.36682 The RRMSE value at dipole order= 0.16751 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.36226 The RRMSE value at dipole order with cloud penetration= 0.16543 ****************************************************** 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.