140 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.721000 0.000000 0.000000 }, { -4.387276 14.296569 0.000000 }, { -4.387276 -3.103208 13.955715 }] Zn 4.342678 9.774575 7.826505 0.741722 Zn 4.342678 5.518242 11.240352 0.741722 Zn -1.396230 5.675119 2.715363 0.741722 Zn -1.396230 1.418786 6.129210 0.741722 H -4.541432 9.003164 7.114624 0.097709 H -2.385030 9.728907 7.406298 0.126737 H 0.566908 -1.333655 9.231705 0.125987 H -5.913830 12.150516 8.924680 0.096884 H -0.401995 10.343591 7.933824 0.136753 H 6.216074 -0.859773 9.177278 0.130422 H 5.767006 2.798317 11.834446 0.090861 H 5.777855 0.627847 11.096189 0.134438 H 2.694072 1.548980 8.715344 0.129506 H 2.803937 3.684395 9.463370 0.108271 H -4.541432 4.990776 10.332811 0.097710 H -2.385030 5.117967 11.104562 0.126737 H 0.566908 9.301089 0.701972 0.125987 H -5.913830 6.074514 13.798015 0.096884 H -0.401995 5.499493 11.819095 0.136753 H 6.216074 9.145099 1.152742 0.130422 H 5.767006 10.944892 5.300381 0.090861 H 5.777855 10.695357 3.021412 0.134438 H 2.694072 8.171335 3.403799 0.129507 H 2.803937 8.438015 5.650669 0.108271 H 7.487880 6.202585 3.622904 0.097709 H 5.331478 6.075394 2.851153 0.126737 H 2.379540 1.892272 13.253743 0.125987 H 8.860278 5.118847 0.157700 0.096884 H 3.348443 5.693868 2.136620 0.136753 H -3.269626 2.048262 12.802973 0.130422 H -2.820558 0.248469 8.655334 0.090860 H -2.831407 0.498004 10.934303 0.134439 H 0.252376 3.022026 10.551916 0.129507 H 0.142511 2.755346 8.305046 0.108272 H 7.487880 2.190197 6.841091 0.097710 H 5.331478 1.464454 6.549417 0.126737 H 2.379540 12.527016 4.724010 0.125987 H 8.860278 -0.957155 5.031035 0.096884 H 3.348443 0.849770 6.021891 0.136753 H -3.269626 12.053134 4.778437 0.130422 H -2.820558 8.395044 2.121269 0.090860 H -2.831407 10.565514 2.859526 0.134439 H 0.252376 9.644381 5.240371 0.129506 H 0.142511 7.508966 4.492345 0.108272 C -4.393566 9.810386 7.554229 0.080268 C -3.090705 10.243194 7.723093 -0.181544 C -2.841086 11.440844 8.367847 0.096764 C -3.936293 12.146372 8.801869 -0.162297 C -5.193199 11.654505 8.609281 0.107006 C -1.461961 11.979580 8.561831 0.199925 C -0.320689 11.209329 8.264574 -0.190614 C 0.924842 11.776414 8.472515 0.054305 C 5.388522 -1.249071 9.005623 -0.204649 C 4.214078 -0.555035 9.279155 0.199025 C 5.151929 2.542622 11.184110 0.076877 C 5.160845 1.233158 10.752878 -0.192356 C 4.236618 0.828427 9.795516 0.101862 C 3.342231 1.783407 9.339164 -0.178537 C 3.405402 3.060310 9.801099 0.108626 C 2.186815 11.002174 8.141764 0.572029 C -4.393566 5.244685 11.216208 0.080267 C -3.090705 5.315577 11.675351 -0.181545 C -2.841086 5.684998 12.984397 0.096765 C -3.936293 5.955531 13.767313 -0.162296 C -5.193199 5.874299 13.245369 0.107006 C -1.461961 5.757420 13.552395 0.199925 C -0.320689 5.634441 12.735986 -0.190614 C 0.924842 5.714332 13.334686 0.054305 C 5.388522 9.062037 0.735466 -0.204649 C 4.214078 9.178400 1.472328 0.199025 C 5.151929 10.365562 4.909621 0.076877 C 5.160845 10.228843 3.537774 -0.192356 C 4.236618 9.382157 2.934887 0.101863 C 3.342231 8.729398 3.768043 -0.178537 C 3.405402 8.903155 5.114770 0.108626 C 2.186815 5.559523 12.507112 0.572029 C 4.311631 8.142051 10.151387 0.483874 C 4.527083 7.183899 8.956778 0.481185 C 7.340014 5.948676 2.739507 0.080268 C 6.037153 5.877784 2.280364 -0.181544 C 5.787534 5.508363 0.971318 0.096764 C 6.882741 5.237830 0.188402 -0.162297 C 8.139647 5.319062 0.710346 0.107006 C 4.408409 5.435941 0.403320 0.199925 C 3.267137 5.558920 1.219729 -0.190614 C 2.021606 5.479029 0.621029 0.054305 C -2.442074 2.131324 13.220249 -0.204649 C -1.267630 2.014961 12.483387 0.199025 C -2.205481 0.827799 9.046094 0.076878 C -2.214397 0.964518 10.417941 -0.192356 C -1.290170 1.811204 11.020828 0.101862 C -0.395783 2.463963 10.187672 -0.178537 C -0.458954 2.290206 8.840945 0.108626 C 0.759633 5.633838 1.448603 0.572029 C 7.340014 1.382975 6.401486 0.080267 C 6.037153 0.950167 6.232622 -0.181544 C 5.787534 -0.247483 5.587868 0.096765 C 6.882741 -0.953011 5.153846 -0.162296 C 8.139647 -0.461144 5.346434 0.107006 C 4.408409 -0.786219 5.393884 0.199925 C 3.267137 -0.015968 5.691141 -0.190614 C 2.021606 -0.583053 5.483200 0.054305 C -2.442074 12.442432 4.950092 -0.204649 C -1.267630 11.748396 4.676560 0.199025 C -2.205481 8.650739 2.771605 0.076878 C -2.214397 9.960203 3.202837 -0.192356 C -1.290170 10.364934 4.160199 0.101862 C -0.395783 9.409954 4.616551 -0.178537 C -0.458954 8.133051 4.154616 0.108626 C 0.759633 0.191187 5.813951 0.572029 C -1.365183 3.051310 3.804328 0.483874 C -1.580635 4.009462 4.998937 0.481185 N -5.441425 10.500152 7.993554 -0.201320 N 2.999323 -1.079462 9.048467 -0.332894 N 4.299448 3.463499 10.719106 -0.206746 N -5.441425 5.523816 11.984889 -0.201320 N 2.999323 9.067044 0.910331 -0.332894 N 4.299448 9.711759 5.707608 -0.206746 N 8.387873 5.669545 1.970826 -0.201320 N -0.052875 2.126317 13.045384 -0.332894 N -1.353000 1.481602 8.248107 -0.206746 N 8.387873 0.693209 5.962161 -0.201320 N -0.052875 12.272823 4.907248 -0.332894 N -1.353000 7.729862 3.236609 -0.206746 O 2.085985 9.812213 7.809618 -0.543479 O 3.283236 11.606929 8.209868 -0.560302 O 4.237617 9.354970 9.889717 -0.515447 O 4.611689 7.696782 7.812688 -0.528325 O 2.085985 5.493589 11.273427 -0.543479 O 3.283236 5.494736 13.112232 -0.560302 O 4.237617 7.623344 11.278590 -0.515447 O 4.611689 5.955760 9.209097 -0.528325 O 0.860463 5.699772 2.682288 -0.543479 O -0.336788 5.698625 0.843483 -0.560302 O -1.291169 3.570017 2.677125 -0.515447 O -1.665241 5.237601 4.746618 -0.528325 O 0.860463 1.381148 6.146097 -0.543479 O -0.336788 -0.413568 5.745847 -0.560302 O -1.291169 1.838391 4.065998 -0.515447 O -1.665241 3.496579 6.143027 -0.528325 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 4.342678 9.774575 7.826505 0.741722 109.977552 0.22168952E+04 0.73463720E+05 18.904205 15.527631 0.485030 1.986843 0.996017 49.175360 136.172817 0.453192 0.407846 -1.140467 -0.074720 -0.018672 0.060991 0.098242 -0.012070 -0.014559 0.052681 -0.062468 -0.128194 -0.067385 -0.011832 0.079217 23.465139 25.111341 -3.186488 1.569475 20.991852 -6.442684 24.292225 -0.000006 2 Zn 4.342678 5.518242 11.240352 0.741722 109.977542 0.22168951E+04 0.73463718E+05 18.904204 15.527632 0.485030 1.986843 0.996017 49.175358 136.172811 0.453192 0.407846 -1.140467 -0.074720 0.063590 -0.004989 0.098242 -0.011592 -0.014943 0.027518 0.050696 0.211299 -0.067385 -0.011832 0.079217 23.465137 25.111351 2.223712 -2.769847 26.866927 -5.136279 18.417131 -0.000006 3 Zn -1.396230 5.675119 2.715363 0.741722 109.977543 0.22168951E+04 0.73463719E+05 18.904204 15.527631 0.485031 1.986843 0.996017 49.175358 136.172809 0.453192 0.407846 -1.140467 0.074720 -0.063590 0.004988 0.098242 -0.011592 -0.014943 0.027518 0.050696 0.211299 -0.067385 -0.011832 0.079217 23.465136 25.111349 2.223712 -2.769847 26.866926 -5.136279 18.417131 -0.000006 4 Zn -1.396230 1.418786 6.129210 0.741722 109.977548 0.22168950E+04 0.73463715E+05 18.904205 15.527631 0.485030 1.986843 0.996017 49.175358 136.172810 0.453192 0.407846 -1.140467 0.074720 0.018672 -0.060991 0.098242 -0.012070 -0.014559 0.052681 -0.062468 -0.128194 -0.067385 -0.011832 0.079217 23.465139 25.111340 -3.186488 1.569475 20.991852 -6.442683 24.292224 -0.000006 5 H -4.541432 9.003164 7.114624 0.097709 1.203080 0.87899114E+01 0.87431199E+02 1.807586 1.688166 -0.925913 2.438797 0.998436 3.386668 9.223706 0.506462 1.215842 -0.725593 -0.003536 -0.044848 -0.020605 0.049482 -0.004378 -0.001768 0.016377 -0.004972 -0.034353 -0.020738 0.001855 0.018883 1.864135 1.641360 0.266959 0.110895 2.285516 0.406003 1.665529 -0.000010 6 H -2.385030 9.728907 7.406298 0.126737 1.044875 0.75654014E+01 0.72704844E+02 1.657705 1.577209 -0.859262 2.480492 0.999246 3.270355 8.843447 0.516888 1.233043 -0.720826 0.027725 -0.022656 -0.010012 0.037178 -0.004009 -0.000136 0.009130 -0.000077 -0.037139 -0.016200 0.003909 0.012291 1.683137 2.011727 -0.236368 -0.206503 1.596569 0.173504 1.441114 -0.000005 7 H 0.566908 -1.333655 9.231705 0.125987 1.178027 0.88502227E+01 0.89111637E+02 1.836865 1.736668 -1.245160 2.291767 0.996189 3.603367 10.218145 0.476009 1.277940 -0.709135 0.000448 0.029595 0.016336 0.033807 -0.010033 -0.003362 0.009158 -0.015815 0.005804 -0.013820 -0.003949 0.017769 1.877152 1.734302 0.135908 0.046074 2.272301 0.448159 1.624851 -0.000005 8 H -5.913830 12.150516 8.924680 0.096884 1.172618 0.83504175E+01 0.83034669E+02 1.854872 1.701653 -0.988317 2.409015 0.997631 3.585331 10.170942 0.473685 1.300364 -0.704625 -0.034928 0.022508 0.017333 0.045022 -0.003307 -0.004940 0.008831 0.004752 -0.016403 -0.012127 0.000488 0.011639 1.939511 2.410671 -0.436858 -0.277599 1.895002 0.233016 1.512860 -0.000004 9 H -0.401995 10.343591 7.933824 0.136753 1.097870 0.82389613E+01 0.81350678E+02 1.745971 1.670796 -1.159682 2.344659 0.996375 3.455314 9.650503 0.488216 1.270590 -0.711338 -0.001188 -0.035529 -0.009585 0.036818 0.007348 0.001026 0.003500 -0.016884 -0.014851 -0.008739 -0.005614 0.014353 1.772454 1.717111 0.080458 0.045264 2.085575 0.285298 1.514677 -0.000003 10 H 6.216074 -0.859773 9.177278 0.130422 1.063087 0.78495193E+01 0.77195364E+02 1.756811 1.666176 -1.271706 2.286371 0.995263 3.603687 10.313991 0.469600 1.326264 -0.698077 0.031996 0.010622 0.007894 0.034625 0.008215 0.006084 0.003589 0.006414 -0.018426 -0.008638 -0.005681 0.014319 1.800042 2.224786 0.263848 0.103865 1.717089 0.191324 1.458251 -0.000004 11 H 5.767006 2.798317 11.834446 0.090861 1.078986 0.74888903E+01 0.73100950E+02 1.801237 1.643211 -1.182443 2.311793 0.995087 3.770669 10.903471 0.464087 1.352075 -0.691746 0.027946 0.006616 0.034216 0.044671 -0.005452 0.013091 0.003434 -0.000581 -0.005237 -0.015990 0.003145 0.012845 1.912841 2.018403 0.297350 0.568876 1.676400 0.331369 2.043721 -0.000004 12 H 5.777855 0.627847 11.096189 0.134438 1.046554 0.76037802E+01 0.72743232E+02 1.630701 1.560681 -0.836983 2.496577 0.999586 3.131101 8.289255 0.532983 1.201241 -0.729769 0.021604 -0.025044 0.016618 0.037015 -0.007133 0.012699 0.000201 -0.008611 -0.010496 -0.016914 0.003421 0.013493 1.640683 1.726995 -0.308401 0.199917 1.711640 -0.026711 1.483414 -0.000006 13 H 2.694072 1.548980 8.715344 0.129506 1.026717 0.73728691E+01 0.71732581E+02 1.741947 1.633444 -1.355347 2.246619 0.993435 3.688700 10.670570 0.463898 1.357074 -0.690680 -0.023938 -0.006234 -0.023809 0.034333 -0.007071 0.010673 0.003481 -0.000168 -0.000970 -0.014595 0.003251 0.011343 1.794534 1.909104 0.159469 0.428427 1.636604 0.305787 1.837893 -0.000004 14 H 2.803937 3.684395 9.463370 0.108271 1.166284 0.84055824E+01 0.83098565E+02 1.806801 1.678762 -0.863066 2.479654 0.999101 3.373902 9.313582 0.492764 1.257308 -0.715903 -0.032431 0.032634 -0.022339 0.051144 -0.008647 0.018665 -0.003314 0.000743 -0.012166 -0.020233 -0.001698 0.021930 1.866750 1.924841 -0.417334 0.183402 2.128904 -0.126081 1.546503 -0.000005 15 H -4.541432 4.990776 10.332811 0.097710 1.203080 0.87899086E+01 0.87431159E+02 1.807585 1.688165 -0.925912 2.438797 0.998436 3.386668 9.223704 0.506463 1.215841 -0.725593 -0.003536 -0.010379 -0.048252 0.049482 -0.000775 -0.004657 0.010668 0.020704 0.042676 -0.020738 0.001855 0.018883 1.864134 1.641360 0.050305 0.284665 1.522688 0.236379 2.428355 -0.000010 16 H -2.385030 5.117967 11.104562 0.126737 1.044875 0.75653977E+01 0.72704793E+02 1.657704 1.577208 -0.859261 2.480492 0.999246 3.270355 8.843443 0.516889 1.233041 -0.720826 0.027724 -0.004856 -0.024289 0.037178 0.000737 -0.003943 0.004327 0.021523 0.027662 -0.016200 0.003909 0.012291 1.683135 2.011725 -0.150273 -0.275556 1.374912 0.124216 1.662769 -0.000005 17 H 0.566908 9.301089 0.701972 0.125987 1.178027 0.88502220E+01 0.89111629E+02 1.836865 1.736668 -1.245161 2.291766 0.996189 3.603367 10.218145 0.476009 1.277940 -0.709135 0.000448 0.009523 0.032435 0.033807 -0.001105 -0.010523 0.007235 -0.007164 0.031755 -0.013820 -0.003949 0.017769 1.877152 1.734302 0.015476 0.142668 1.465440 0.268745 2.431713 -0.000005 18 H -5.913830 6.074514 13.798015 0.096884 1.172618 0.83504193E+01 0.83034687E+02 1.854871 1.701652 -0.988317 2.409015 0.997631 3.585331 10.170940 0.473686 1.300363 -0.704625 -0.034928 0.012034 0.025734 0.045022 -0.004105 -0.004301 0.006764 0.014045 0.011476 -0.012127 0.000488 0.011639 1.939510 2.410670 -0.176156 -0.486698 1.432119 0.130089 1.975742 -0.000004 19 H -0.401995 5.499493 11.819095 0.136753 1.097871 0.82389674E+01 0.81350749E+02 1.745971 1.670796 -1.159682 2.344660 0.996375 3.455314 9.650502 0.488216 1.270590 -0.711339 -0.001188 -0.001644 -0.036762 0.036818 -0.000593 0.007396 -0.000192 -0.000281 0.034958 -0.008739 -0.005614 0.014353 1.772454 1.717111 0.026721 0.088364 1.420674 0.137450 2.179578 -0.000003 20 H 6.216074 9.145099 1.152742 0.130422 1.063087 0.78495200E+01 0.77195374E+02 1.756812 1.666176 -1.271706 2.286371 0.995263 3.603687 10.313991 0.469600 1.326264 -0.698077 0.031996 0.005400 0.012082 0.034625 0.004156 0.009340 0.001978 0.013658 0.003305 -0.008638 -0.005681 0.014319 1.800042 2.224786 0.044118 0.280103 1.389369 0.118452 1.785972 -0.000004 21 H 5.767006 10.944892 5.300381 0.090861 1.078986 0.74888899E+01 0.73100944E+02 1.801237 1.643211 -1.182443 2.311793 0.995087 3.770669 10.903471 0.464087 1.352075 -0.691746 0.027946 0.031964 0.013886 0.044671 0.013963 -0.002481 0.002494 0.003646 0.007446 -0.015990 0.003145 0.012845 1.912842 2.018403 0.490771 0.413740 1.885991 0.377974 1.834131 -0.000004 22 H 5.777855 10.695357 3.021412 0.134438 1.046555 0.76037843E+01 0.72743279E+02 1.630701 1.560681 -0.836983 2.496578 0.999586 3.131101 8.289255 0.532983 1.201241 -0.729769 0.021604 0.021658 -0.020840 0.037015 0.013945 -0.004207 -0.001842 0.000578 0.017070 -0.016914 0.003421 0.013493 1.640683 1.726995 0.262092 -0.257655 1.505486 -0.072552 1.689569 -0.000006 23 H 2.694072 8.171335 3.403799 0.129507 1.026716 0.73728667E+01 0.71732553E+02 1.741947 1.633444 -1.355347 2.246620 0.993435 3.688699 10.670567 0.463898 1.357074 -0.690680 -0.023938 -0.021888 -0.011253 0.034333 0.011953 -0.004586 0.003033 0.001850 0.005082 -0.014595 0.003251 0.011343 1.794533 1.909103 0.383598 0.248661 1.698826 0.319623 1.775670 -0.000004 24 H 2.803937 8.438015 5.650669 0.108271 1.166283 0.84055728E+01 0.83098449E+02 1.806800 1.678761 -0.863066 2.479654 0.999101 3.373901 9.313579 0.492764 1.257309 -0.715903 -0.032431 -0.028890 0.027007 0.051144 0.020097 -0.004390 -0.004212 0.004781 -0.000051 -0.020233 -0.001698 0.021930 1.866749 1.924840 0.269615 -0.367575 1.627371 -0.237601 2.048035 -0.000005 25 H 7.487880 6.202585 3.622904 0.097709 1.203080 0.87899060E+01 0.87431127E+02 1.807585 1.688165 -0.925912 2.438797 0.998436 3.386667 9.223701 0.506463 1.215841 -0.725593 0.003536 0.010379 0.048252 0.049482 -0.000775 -0.004657 0.010668 0.020704 0.042676 -0.020738 0.001855 0.018883 1.864134 1.641360 0.050305 0.284665 1.522688 0.236379 2.428355 -0.000010 26 H 5.331478 6.075394 2.851153 0.126737 1.044875 0.75653989E+01 0.72704810E+02 1.657704 1.577209 -0.859262 2.480492 0.999246 3.270355 8.843445 0.516889 1.233042 -0.720826 -0.027725 0.004856 0.024290 0.037178 0.000737 -0.003943 0.004327 0.021523 0.027662 -0.016200 0.003909 0.012291 1.683136 2.011726 -0.150273 -0.275556 1.374912 0.124216 1.662769 -0.000005 27 H 2.379540 1.892272 13.253743 0.125987 1.178027 0.88502212E+01 0.89111614E+02 1.836864 1.736667 -1.245160 2.291767 0.996189 3.603367 10.218143 0.476009 1.277940 -0.709135 -0.000448 -0.009523 -0.032435 0.033807 -0.001105 -0.010523 0.007235 -0.007164 0.031755 -0.013820 -0.003949 0.017769 1.877151 1.734302 0.015476 0.142668 1.465440 0.268745 2.431712 -0.000005 28 H 8.860278 5.118847 0.157700 0.096884 1.172618 0.83504189E+01 0.83034684E+02 1.854872 1.701653 -0.988317 2.409015 0.997631 3.585331 10.170941 0.473685 1.300363 -0.704625 0.034928 -0.012034 -0.025734 0.045022 -0.004105 -0.004301 0.006764 0.014045 0.011476 -0.012127 0.000488 0.011639 1.939511 2.410670 -0.176156 -0.486698 1.432119 0.130089 1.975742 -0.000004 29 H 3.348443 5.693868 2.136620 0.136753 1.097871 0.82389684E+01 0.81350764E+02 1.745971 1.670797 -1.159682 2.344659 0.996375 3.455314 9.650504 0.488216 1.270590 -0.711338 0.001188 0.001644 0.036762 0.036818 -0.000593 0.007396 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0.87431059E+02 1.807584 1.688165 -0.925912 2.438797 0.998436 3.386666 9.223699 0.506463 1.215841 -0.725593 0.003536 0.044848 0.020605 0.049482 -0.004378 -0.001768 0.016377 -0.004972 -0.034353 -0.020738 0.001855 0.018883 1.864134 1.641359 0.266959 0.110895 2.285514 0.406002 1.665528 -0.000010 36 H 5.331478 1.464454 6.549417 0.126737 1.044875 0.75653963E+01 0.72704780E+02 1.657704 1.577209 -0.859261 2.480492 0.999246 3.270354 8.843442 0.516889 1.233042 -0.720826 -0.027724 0.022656 0.010012 0.037178 -0.004009 -0.000136 0.009130 -0.000077 -0.037139 -0.016200 0.003909 0.012291 1.683136 2.011726 -0.236368 -0.206503 1.596568 0.173504 1.441114 -0.000005 37 H 2.379540 12.527016 4.724010 0.125987 1.178028 0.88502233E+01 0.89111639E+02 1.836864 1.736667 -1.245160 2.291767 0.996189 3.603367 10.218143 0.476009 1.277940 -0.709135 -0.000448 -0.029595 -0.016336 0.033807 -0.010033 -0.003362 0.009158 -0.015815 0.005804 -0.013820 -0.003949 0.017769 1.877151 1.734302 0.135908 0.046074 2.272301 0.448159 1.624851 -0.000005 38 H 8.860278 -0.957155 5.031035 0.096884 1.172618 0.83504169E+01 0.83034658E+02 1.854871 1.701652 -0.988317 2.409015 0.997631 3.585331 10.170940 0.473686 1.300363 -0.704625 0.034928 -0.022508 -0.017333 0.045022 -0.003307 -0.004940 0.008831 0.004752 -0.016403 -0.012127 0.000488 0.011639 1.939510 2.410670 -0.436858 -0.277599 1.895001 0.233016 1.512859 -0.000004 39 H 3.348443 0.849770 6.021891 0.136753 1.097870 0.82389563E+01 0.81350612E+02 1.745970 1.670795 -1.159682 2.344660 0.996375 3.455313 9.650498 0.488216 1.270590 -0.711339 0.001188 0.035529 0.009585 0.036818 0.007348 0.001026 0.003500 -0.016884 -0.014851 -0.008739 -0.005614 0.014353 1.772453 1.717110 0.080458 0.045264 2.085574 0.285298 1.514676 -0.000003 40 H -3.269626 12.053134 4.778437 0.130422 1.063087 0.78495195E+01 0.77195371E+02 1.756812 1.666177 -1.271707 2.286370 0.995263 3.603687 10.313993 0.469600 1.326265 -0.698077 -0.031996 -0.010622 -0.007894 0.034625 0.008215 0.006084 0.003589 0.006414 -0.018426 -0.008638 -0.005681 0.014319 1.800043 2.224787 0.263848 0.103865 1.717090 0.191324 1.458251 -0.000004 41 H -2.820558 8.395044 2.121269 0.090860 1.078986 0.74888876E+01 0.73100921E+02 1.801237 1.643212 -1.182444 2.311793 0.995087 3.770669 10.903473 0.464087 1.352076 -0.691746 -0.027946 -0.006616 -0.034216 0.044671 -0.005452 0.013091 0.003434 -0.000581 -0.005237 -0.015990 0.003145 0.012845 1.912842 2.018403 0.297350 0.568876 1.676401 0.331369 2.043721 -0.000004 42 H -2.831407 10.565514 2.859526 0.134439 1.046554 0.76037734E+01 0.72743150E+02 1.630699 1.560680 -0.836983 2.496578 0.999586 3.131100 8.289251 0.532983 1.201240 -0.729769 -0.021604 0.025044 -0.016618 0.037015 -0.007133 0.012699 0.000201 -0.008611 -0.010496 -0.016914 0.003421 0.013493 1.640682 1.726994 -0.308401 0.199917 1.711638 -0.026711 1.483413 -0.000006 43 H 0.252376 9.644381 5.240371 0.129506 1.026716 0.73728640E+01 0.71732522E+02 1.741947 1.633444 -1.355347 2.246620 0.993435 3.688699 10.670568 0.463898 1.357074 -0.690679 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8.906587 6.950762 0.195126 2.037536 0.999652 29.398381 84.370525 0.623558 0.418351 -1.063319 -0.005508 -0.002016 0.008186 0.010071 -0.027522 -0.008472 -0.003559 -0.001540 -0.012674 -0.028464 -0.001523 0.029987 10.316868 14.862593 3.271620 0.557405 10.072470 2.370084 6.015540 -0.000004 47 C -2.841086 11.440844 8.367847 0.096764 35.457794 0.40074617E+03 0.92002423E+04 9.540670 6.744685 -0.143363 1.971281 0.999328 26.188944 73.576459 0.626745 0.425682 -1.061975 -0.014513 -0.003433 0.001796 0.015021 -0.005872 0.008425 -0.012239 -0.019471 0.027392 -0.017224 -0.005175 0.022399 12.228163 20.019874 4.186184 0.941087 10.468917 2.528393 6.195698 -0.000002 48 C -3.936293 12.146372 8.801869 -0.162297 33.364548 0.42996464E+03 0.10137876E+05 9.178781 7.034379 -0.084647 1.953736 0.999090 29.707750 87.129301 0.601924 0.431569 -1.048769 0.003338 -0.005286 -0.007416 0.009700 -0.006021 0.002441 -0.018839 -0.041123 0.103380 -0.038656 -0.004958 0.043613 10.752977 17.046155 1.808200 -0.101094 9.335882 2.137581 5.876894 -0.000005 49 C -5.193199 11.654505 8.609281 0.107006 26.363147 0.31531877E+03 0.68773471E+04 7.858699 6.019358 0.205113 2.095423 0.999497 25.537012 71.941563 0.651708 0.430905 -1.049589 0.004733 -0.047285 -0.020604 0.051795 -0.016509 -0.009273 -0.027285 -0.025556 0.082963 -0.041532 -0.002606 0.044138 9.141356 12.986656 1.929989 0.166679 9.228758 2.185083 5.208655 -0.000005 50 C -1.461961 11.979580 8.561831 0.199925 34.849255 0.37537935E+03 0.85078677E+04 9.542268 6.612712 -0.263280 1.940512 0.999146 25.605901 72.299779 0.618637 0.436838 -1.051442 0.007969 0.031283 0.019060 0.037488 0.006500 0.002718 -0.013351 0.011308 0.084843 -0.026028 -0.005737 0.031765 12.428846 19.872996 3.479729 1.164122 11.337518 2.594972 6.076024 -0.000003 51 C -0.320689 11.209329 8.264574 -0.190614 34.795114 0.46602155E+03 0.11193575E+05 9.414549 7.309127 -0.074404 1.947504 0.998739 30.491503 89.790040 0.593181 0.429889 -1.051472 0.022080 -0.006741 0.009515 0.024970 0.011535 0.005895 -0.026100 -0.064430 0.146712 -0.059727 -0.001839 0.061566 11.054789 17.772790 -0.311232 -0.067063 9.552769 1.807760 5.838807 -0.000002 52 C 0.924842 11.776414 8.472515 0.054305 36.692080 0.41598080E+03 0.96276030E+04 9.719745 6.847171 -0.077484 1.992856 0.999293 26.475378 74.382343 0.626154 0.422650 -1.065189 -0.035085 0.020145 0.016878 0.043836 0.020499 0.011375 -0.024300 -0.030255 0.095178 -0.047339 0.002620 0.044719 12.469461 18.204747 -3.641568 -1.266103 12.901967 3.132486 6.301669 -0.000004 53 C 5.388522 -1.249071 9.005623 -0.204649 35.646425 0.47188267E+03 0.11373331E+05 9.534891 7.332064 -0.060702 1.944809 0.999188 30.820134 91.005265 0.594843 0.427218 -1.052787 0.009486 -0.031156 0.000956 0.032582 0.015287 0.013884 -0.030001 0.019598 0.119464 -0.050172 -0.001821 0.051992 11.277574 12.448379 -2.570206 -1.164403 14.507421 4.213730 6.876922 -0.000006 54 C 4.214078 -0.555035 9.279155 0.199025 36.389473 0.37071774E+03 0.83805598E+04 9.801023 6.571986 -0.270603 1.939092 0.999203 25.569801 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0.45458809E+03 0.10478621E+05 7.412928 6.538731 0.620839 2.253306 0.998361 26.987593 69.453007 0.753390 0.352696 -1.144107 -0.025769 -0.019404 -0.013012 0.034783 0.012070 -0.021383 0.003334 -0.103364 0.125026 -0.077824 0.032181 0.045642 8.114883 7.977024 0.153028 -2.025845 5.450036 0.287170 10.917588 -0.000003 134 O -0.336788 5.698625 0.843483 -0.560302 34.572409 0.53513277E+03 0.12839314E+05 8.410842 7.141083 0.571934 2.234428 0.997446 27.555676 72.177288 0.714378 0.357353 -1.141193 0.011019 -0.021628 0.038195 0.045255 0.006515 0.022180 -0.015432 0.031664 -0.183735 -0.068854 0.017673 0.051182 9.588922 14.907007 -0.030203 -0.131884 5.401038 -0.517989 8.458722 -0.000004 135 O -1.291169 3.570017 2.677125 -0.515447 34.999189 0.47956060E+03 0.11244317E+05 8.580636 6.804859 0.216561 2.115541 0.998371 27.395771 71.966291 0.721424 0.362098 -1.132434 0.015887 -0.015629 0.038462 0.044452 0.019337 0.011760 -0.096810 0.050779 -0.084282 -0.119860 0.041324 0.078536 10.324281 5.635167 0.286651 -0.593263 12.141827 -6.452060 13.195850 -0.000006 136 O -1.665241 5.237601 4.746618 -0.528325 37.337312 0.49478066E+03 0.11665046E+05 8.906132 6.861115 0.210225 2.109804 0.997727 27.547550 72.015760 0.728156 0.356786 -1.139268 0.022263 -0.050120 0.005788 0.055147 0.015350 0.019894 -0.088124 0.030210 -0.163252 -0.119247 0.046149 0.073098 11.096133 5.498761 -0.188919 -0.074863 18.051969 -5.762335 9.737668 -0.000011 137 O 0.860463 1.381148 6.146097 -0.543479 28.999672 0.45458840E+03 0.10478630E+05 7.412930 6.538733 0.620839 2.253306 0.998361 26.987593 69.453006 0.753390 0.352696 -1.144107 -0.025769 -0.008490 -0.021766 0.034783 -0.023493 0.007141 0.005314 -0.112272 0.098302 -0.077824 0.032182 0.045642 8.114884 7.977026 -2.010763 -0.290350 10.538290 1.418602 5.829337 -0.000003 138 O -0.336788 -0.413568 5.745847 -0.560302 34.572404 0.53513258E+03 0.12839308E+05 8.410841 7.141082 0.571934 2.234428 0.997446 27.555675 72.177285 0.714378 0.357353 -1.141193 0.011019 0.041979 -0.012822 0.045255 0.020237 0.011174 -0.030089 0.097577 0.014005 -0.068854 0.017673 0.051182 9.588922 14.907008 -0.122185 -0.058111 8.534166 0.178696 5.325593 -0.000004 139 O -1.291169 1.838391 4.065998 -0.515447 34.999183 0.47956051E+03 0.11244314E+05 8.580635 6.804858 0.216561 2.115541 0.998371 27.395769 71.966285 0.721424 0.362098 -1.132434 0.015887 0.040937 -0.006908 0.044452 0.007282 0.021429 -0.091237 0.025716 -0.159471 -0.119860 0.041324 0.078536 10.324280 5.635167 -0.641339 0.151043 15.880369 -5.620752 9.457305 -0.000006 140 O -1.665241 3.496579 6.143027 -0.528325 37.337313 0.49478074E+03 0.11665048E+05 8.906131 6.861115 0.210226 2.109804 0.997727 27.547551 72.015761 0.728156 0.356786 -1.139268 0.022263 0.016529 -0.047669 0.055147 0.016088 0.019302 -0.093915 0.056253 -0.085125 -0.119247 0.046149 0.073098 11.096132 5.498761 -0.032072 -0.200664 12.571298 -6.981023 15.218339 -0.000011 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000675 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= 129854 The rms potential error without charges in kcal/mol is= 6.07610 The rms potential error with partial charges in kcal/mol is= 1.47265 The RRMSE value at monopole order= 0.24237 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.46680 The RRMSE value at monopole order with cloud penetration is= 0.24141 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.63561 The RRMSE value at dipole order= 0.10461 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.61949 The RRMSE value at dipole order with cloud penetration= 0.10196 ****************************************************** 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.