192 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.216900 0.000000 0.000000 }, { 0.000000 16.938900 0.000000 }, { -1.641835 0.000000 17.010650 }] Zn 6.218116 13.537399 5.250167 0.766002 Zn 3.786317 5.067949 3.255158 0.766002 Zn -0.643051 3.401501 11.760483 0.766002 Zn 1.788748 11.870951 13.755492 0.766002 H 3.585744 15.715911 7.241434 0.132189 H 5.995760 15.903933 7.612266 0.081638 H 5.180492 0.298125 7.826600 0.079817 H 1.065291 11.293165 7.416643 0.113030 H 1.257835 11.132245 5.870375 0.115429 H 0.762054 13.539263 9.085388 0.118343 H 4.004971 14.711435 11.107954 0.136448 H 3.069582 8.235693 3.369810 0.117483 H 2.224563 8.996250 6.307549 0.101970 H 1.763916 9.163945 7.797682 0.099819 H 5.621676 12.275621 8.153205 0.121918 H 3.589828 11.052632 8.784300 0.137896 H 3.308369 12.214641 5.023245 0.113855 H -0.526420 9.340109 6.979470 0.101362 H 0.099861 7.912160 6.794054 0.108137 H 0.665812 8.488083 4.579267 0.119459 H -0.055437 9.865215 4.776591 0.111080 H 6.229905 6.353781 4.640505 0.111912 H 4.646270 9.929583 4.142093 0.133998 H 6.418688 7.246461 1.263891 0.132189 H 4.008673 7.434483 0.893059 0.081638 H 4.823941 8.767575 0.678725 0.079817 H 1.722242 2.823715 1.088682 0.113030 H 1.529697 2.662795 2.634950 0.115429 H 0.383644 5.069813 16.430587 0.118343 H 4.357627 6.241985 14.408021 0.136448 H -0.282050 16.705143 5.135515 0.117483 H 0.562970 0.526800 2.197776 0.101970 H 1.023617 0.694495 0.707643 0.099819 H 4.382757 3.806171 0.352120 0.121918 H 4.772769 2.583182 16.731675 0.137896 H 6.696064 3.745191 3.482080 0.113855 H 3.313953 0.870659 1.525855 0.101362 H 2.687672 16.381610 1.711271 0.108137 H 2.121720 0.018633 3.926058 0.119459 H 2.842970 1.395765 3.728734 0.111080 H 3.774528 14.823231 3.864820 0.111912 H 5.358163 1.460133 4.363232 0.133998 H 1.989321 1.222989 9.769216 0.132189 H -0.420695 1.034967 9.398384 0.081638 H 0.394573 16.640775 9.184050 0.079817 H 4.509774 5.645735 9.594007 0.113030 H 4.317230 5.806655 11.140275 0.115429 H 4.813011 3.399637 7.925262 0.118343 H 1.570094 2.227465 5.902696 0.136449 H 2.505483 8.703207 13.640840 0.117483 H 3.350502 7.942650 10.703101 0.101970 H 3.811149 7.774955 9.212968 0.099818 H -0.046611 4.663279 8.857445 0.121918 H 1.985237 5.886268 8.226350 0.137896 H 2.266696 4.724259 11.987405 0.113855 H 6.101485 7.598791 10.031180 0.101362 H 5.475204 9.026740 10.216596 0.108137 H 4.909253 8.450817 12.431383 0.119459 H 5.630502 7.073685 12.234059 0.111080 H -0.654840 10.585119 12.370145 0.111912 H 0.928795 7.009317 12.868557 0.133998 H -0.843623 9.692439 15.746759 0.132189 H 1.566392 9.504417 16.117591 0.081638 H 0.751124 8.171325 16.331925 0.079817 H 3.852823 14.115185 15.921968 0.113030 H 4.045368 14.276105 14.375700 0.115429 H 5.191421 11.869087 0.580063 0.118343 H 1.217438 10.696915 2.602629 0.136449 H 5.857115 0.233757 11.875135 0.117483 H 5.012095 16.412100 14.812874 0.101970 H 4.551448 16.244405 16.303007 0.099818 H 1.192308 13.132729 16.658530 0.121918 H 0.802296 14.355718 0.278975 0.137896 H -1.120999 13.193709 13.528570 0.113855 H 2.261112 16.068241 15.484795 0.101362 H 2.887393 0.557290 15.299379 0.108137 H 3.453345 -0.018633 13.084592 0.119459 H 2.732095 15.543135 13.281916 0.111080 H 1.800537 2.115669 13.145830 0.111912 H 0.216902 15.478767 12.647418 0.133998 C 3.265208 15.290745 8.005212 -0.253939 C 3.977959 15.341562 9.204463 0.279935 C 5.770039 16.595040 8.253567 -0.024742 C 1.624043 10.886631 6.734516 -0.096399 C 1.582974 13.974931 9.111585 -0.187442 C 3.508507 14.689414 10.322233 -0.246693 C 2.068583 14.590322 7.975954 0.004116 C 1.292924 14.508168 6.673278 0.573577 C 3.908414 8.066304 3.733838 -0.045037 C 2.309865 14.001695 10.291443 0.000990 C 1.555796 9.402783 6.880808 -0.198472 C 1.821296 13.264853 11.502602 0.564396 C 4.900761 12.104538 7.591853 -0.041379 C 3.776432 11.433758 7.957582 -0.133754 C 3.642035 12.079130 5.880582 0.089946 C 0.160149 8.838718 6.513378 -0.193249 C -0.065566 8.931882 5.038555 -0.094798 C 5.630496 7.031337 4.427872 0.103675 C 4.770694 9.008107 4.154001 -0.132144 C 6.739225 6.821295 0.500113 -0.253939 C 4.384639 6.872112 16.311512 0.279935 C 4.234394 8.125590 0.251758 -0.024742 C 1.163490 2.417181 1.770809 -0.096399 C -0.437276 5.505481 16.404390 -0.187442 C 4.854090 6.219964 15.193742 -0.246693 C 0.718949 6.120872 0.529371 0.004116 C 1.494608 6.038718 1.832047 0.573577 C 6.096019 16.535754 4.771487 -0.045037 C -1.164167 5.532245 15.224532 0.000990 C 1.231736 0.933333 1.624517 -0.198472 C -0.675598 4.795403 14.013373 0.564396 C 5.103671 3.635088 0.913472 -0.041379 C 6.228001 2.964307 0.547743 -0.133754 C 6.362397 3.609680 2.624743 0.089946 C 2.627384 0.369268 1.991947 -0.193249 C 2.853099 0.462432 3.466770 -0.094798 C 4.373936 15.500787 4.077453 0.103675 C 5.233738 0.538657 4.351324 -0.132144 C 2.309857 1.648155 9.005438 -0.253939 C 1.597106 1.597338 7.806187 0.279935 C -0.194974 0.343860 8.757083 -0.024742 C 3.951022 6.052269 10.276134 -0.096399 C 3.992091 2.963969 7.899065 -0.187442 C 2.066558 2.249486 6.688417 -0.246693 C 3.506482 2.348578 9.034696 0.004116 C 4.282141 2.430732 10.337372 0.573577 C 1.666651 8.872596 13.276812 -0.045037 C 3.265200 2.937205 6.719207 0.000990 C 4.019269 7.536117 10.129842 -0.198471 C 3.753769 3.674047 5.508048 0.564396 C 0.674304 4.834362 9.418797 -0.041379 C 1.798633 5.505143 9.053068 -0.133754 C 1.933030 4.859770 11.130068 0.089946 C 5.414916 8.100182 10.497272 -0.193249 C 5.640631 8.007018 11.972095 -0.094798 C -0.055431 9.907563 12.582778 0.103675 C 0.804371 7.930793 12.856649 -0.132144 C -1.164160 10.117605 16.510537 -0.253939 C 1.190426 10.066788 0.699138 0.279935 C 1.340671 8.813310 16.758892 -0.024742 C 4.411575 14.521719 15.239841 -0.096399 C 6.012341 11.433419 0.606260 -0.187442 C 0.720975 10.718936 1.816908 -0.246693 C 4.856116 10.818028 16.481279 0.004116 C 4.080457 10.900182 15.178603 0.573577 C -0.520954 0.403146 12.239163 -0.045037 C 6.739232 11.406655 1.786118 0.000990 C 4.343329 16.005567 15.386133 -0.198472 C 6.250663 12.143497 2.997277 0.564396 C 0.471394 13.303812 16.097178 -0.041379 C -0.652936 13.974592 16.462907 -0.133754 C -0.787332 13.329220 14.385907 0.089946 C 2.947681 16.569632 15.018703 -0.193249 C 2.721966 16.476468 13.543880 -0.094798 C 1.201129 1.438113 12.933197 0.103675 C 0.341327 16.400243 12.659326 -0.132144 N 2.976545 11.438162 6.846106 0.076277 N 4.822288 12.492269 6.281353 -0.267804 N 4.443562 6.827562 3.916872 -0.273589 N 5.876083 8.325131 4.605123 0.078760 N -0.189012 2.968712 1.659219 0.076277 N 5.182144 4.022819 2.223972 -0.267804 N 5.560871 15.297012 4.588453 -0.273589 N 4.128349 16.794581 3.900202 0.078760 N 2.598520 5.500738 10.164544 0.076277 N 0.752777 4.446631 10.729297 -0.267804 N 1.131503 10.111338 13.093778 -0.273589 N -0.301018 8.613769 12.405527 0.078760 N -1.452823 13.970188 15.351431 0.076277 N 0.392921 12.916081 14.786678 -0.267804 N 0.014194 1.641888 12.422197 -0.273589 N 1.446716 0.144319 13.110448 0.078760 O 0.206757 13.812487 6.748295 -0.578178 O 5.149819 16.035548 9.378141 -0.199064 O 0.643623 12.885421 11.568603 -0.577500 O 1.692674 15.059868 5.657062 -0.569667 O 2.674424 13.044478 12.443801 -0.579606 O 2.580775 5.343037 1.757030 -0.578178 O 3.212778 7.566098 16.137834 -0.199064 O 0.502075 4.415971 13.947372 -0.577500 O 1.094859 6.590418 2.848263 -0.569667 O 5.688174 4.575028 13.072174 -0.579606 O 5.368308 3.126413 10.262355 -0.578178 O 0.425246 0.903352 7.632509 -0.199064 O 4.931442 4.053479 5.442047 -0.577500 O 3.882391 1.879032 11.353588 -0.569667 O 2.900641 3.894422 4.566849 -0.579606 O 2.994290 11.595863 15.253620 -0.578178 O 2.362287 9.372802 0.872816 -0.199064 O 5.072990 12.522929 3.063278 -0.577500 O 4.480206 10.348482 14.162387 -0.569667 O -0.113109 12.363872 3.938476 -0.579606 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 6.218116 13.537399 5.250167 0.766002 99.574214 0.20847688E+04 0.68198970E+05 17.505796 14.900870 0.291672 1.935415 0.997352 48.795547 135.330166 0.468802 0.399389 -1.143651 0.071458 -0.024486 0.000878 0.075542 -0.005726 0.023681 0.029381 0.067870 0.114790 -0.063692 0.006078 0.057614 19.991946 17.154306 0.274492 0.455403 22.978564 3.791704 19.842967 0.000004 2 Zn 3.786317 5.067949 3.255158 0.766002 99.574214 0.20847690E+04 0.68198980E+05 17.505796 14.900871 0.291672 1.935415 0.997352 48.795547 135.330166 0.468802 0.399389 -1.143651 -0.071458 -0.024486 -0.000878 0.075542 0.005726 0.023681 -0.029381 0.067870 0.114790 -0.063692 0.006078 0.057614 19.991945 17.154307 -0.274490 0.455396 22.978566 -3.791696 19.842961 0.000004 3 Zn -0.643051 3.401501 11.760483 0.766002 99.574211 0.20847687E+04 0.68198966E+05 17.505796 14.900870 0.291672 1.935416 0.997352 48.795546 135.330162 0.468802 0.399389 -1.143651 -0.071458 0.024486 -0.000878 0.075542 -0.005726 0.023681 0.029381 0.067870 0.114790 -0.063692 0.006078 0.057614 19.991945 17.154305 0.274492 0.455404 22.978564 3.791704 19.842967 0.000004 4 Zn 1.788748 11.870951 13.755492 0.766002 99.574212 0.20847689E+04 0.68198977E+05 17.505796 14.900871 0.291672 1.935415 0.997352 48.795546 135.330164 0.468802 0.399390 -1.143651 0.071458 0.024486 0.000878 0.075542 0.005726 0.023681 -0.029381 0.067870 0.114790 -0.063692 0.006078 0.057614 19.991945 17.154308 -0.274491 0.455396 22.978565 -3.791696 19.842962 0.000004 5 H 3.585744 15.715911 7.241434 0.132189 0.912866 0.69530113E+01 0.67414410E+02 1.681812 1.642937 -1.392713 2.228548 0.992847 3.857171 11.553857 0.433937 1.455794 -0.671099 0.009047 0.016478 -0.029139 0.034676 0.006749 -0.005112 -0.009055 0.002388 0.012530 -0.010515 -0.003976 0.014491 1.691013 1.655240 0.222764 -0.175715 1.550324 -0.222785 1.867475 0.000000 6 H 5.995760 15.903933 7.612266 0.081638 0.995084 0.76821219E+01 0.75830082E+02 1.736742 1.686258 -1.261760 2.267853 0.992492 4.008830 11.841714 0.447041 1.388028 -0.683925 0.011361 -0.027769 -0.020896 0.036563 0.002222 -0.004416 0.002788 -0.007034 -0.001103 -0.007563 0.002445 0.005118 1.757593 1.621135 -0.121443 -0.166348 1.868978 0.428785 1.782665 0.000001 7 H 5.180492 0.298125 7.826600 0.079817 1.037387 0.83048480E+01 0.83394529E+02 1.769646 1.740791 -1.289237 2.254610 0.992213 4.032385 11.922283 0.445767 1.368336 -0.687982 -0.021799 0.025428 -0.012800 0.035855 -0.002104 0.003163 -0.005439 0.006033 -0.017177 -0.009231 0.000904 0.008328 1.774971 1.931289 -0.299762 0.183353 1.860914 -0.165536 1.532710 -0.000000 8 H 1.065291 11.293165 7.416643 0.113030 1.018738 0.79001937E+01 0.77541888E+02 1.697563 1.660596 -0.879429 2.458109 0.997710 3.537405 9.997296 0.476745 1.308946 -0.702876 -0.020636 0.008719 0.026651 0.034816 0.001751 -0.005733 0.005478 0.007949 0.017727 -0.010260 -0.000253 0.010513 1.705188 1.704608 -0.165514 -0.283700 1.697369 0.303407 1.713586 0.000001 9 H 1.257835 11.132245 5.870375 0.115429 0.921183 0.69516566E+01 0.66809119E+02 1.646550 1.603221 -1.040031 2.384271 0.995691 3.691943 10.699111 0.459652 1.386531 -0.685315 -0.015873 0.004030 -0.030986 0.035047 0.004939 -0.000900 -0.003815 0.004403 0.004365 -0.007071 0.000587 0.006484 1.664134 1.597536 0.041193 0.346713 1.497130 -0.058990 1.897735 0.000003 10 H 0.762054 13.539263 9.085388 0.118343 1.048328 0.79448171E+01 0.78669953E+02 1.757730 1.689117 -1.317979 2.248158 0.995643 3.793611 11.032269 0.459319 1.346687 -0.692752 -0.035216 -0.013452 0.001140 0.037715 0.007445 0.001331 -0.002193 0.012832 -0.027686 -0.010468 -0.003978 0.014446 1.779485 2.070067 0.331483 0.098116 1.636445 0.032038 1.631941 0.000000 11 H 4.004971 14.711435 11.107954 0.136448 0.959583 0.69482396E+01 0.66501931E+02 1.667192 1.588489 -1.094648 2.372891 0.997235 3.495541 9.978084 0.469917 1.361837 -0.691156 0.020023 -0.001310 0.026783 0.033466 0.004164 0.011942 0.001730 0.013781 0.011374 -0.010377 -0.006662 0.017039 1.691128 1.606130 0.086278 0.273118 1.391094 -0.017030 2.076160 0.000002 12 H 3.069582 8.235693 3.369810 0.117483 0.990949 0.69037804E+01 0.66324255E+02 1.726161 1.600541 -1.270253 2.280229 0.995082 3.724445 10.839143 0.458187 1.391483 -0.683778 -0.038661 0.011067 -0.018974 0.044465 -0.007924 0.008532 0.003128 -0.007102 -0.057313 -0.022556 0.004198 0.018358 1.777468 2.321937 -0.124851 0.392895 1.400351 -0.032832 1.610116 0.000001 13 H 2.224563 8.996250 6.307549 0.101970 1.056076 0.84038262E+01 0.83425836E+02 1.699578 1.680922 -0.930584 2.414452 0.997679 3.649889 10.235507 0.489366 1.260809 -0.712413 0.011581 -0.011094 -0.019898 0.025556 -0.001880 -0.000925 0.002593 -0.011007 -0.013100 -0.005091 -0.003477 0.008568 1.687481 1.811470 -0.181309 -0.280816 1.560293 0.214582 1.690680 0.000002 14 H 1.763916 9.163945 7.797682 0.099819 1.043257 0.79393440E+01 0.77157012E+02 1.648788 1.604400 -0.628070 2.557469 0.999849 3.435081 9.314428 0.518374 1.215828 -0.723995 -0.001328 -0.000658 0.026937 0.026978 0.002371 0.000551 0.001876 -0.005938 0.027834 -0.008439 -0.001203 0.009642 1.657270 1.411281 0.001300 0.205015 1.470579 -0.253224 2.089949 0.000001 15 H 5.621676 12.275621 8.153205 0.121918 1.004048 0.69888233E+01 0.66457924E+02 1.670413 1.559109 -0.867722 2.477805 0.999329 3.352862 9.295521 0.493837 1.304307 -0.704225 0.033066 0.013321 0.032755 0.048412 0.008873 0.009674 -0.006408 0.018473 0.047021 -0.023098 0.002450 0.020649 1.712516 2.081489 0.211428 0.410405 1.440309 0.136481 1.615751 0.000001 16 H 3.589828 11.052632 8.784300 0.137896 0.929279 0.64703924E+01 0.59851591E+02 1.537085 1.464237 -0.769887 2.529749 0.999860 3.109430 8.273421 0.532890 1.242578 -0.718795 -0.004497 -0.011226 0.045123 0.046715 0.013684 0.007288 -0.011794 0.021906 0.050595 -0.030020 0.008936 0.021083 1.549772 1.294015 0.074000 -0.120063 1.450103 -0.312811 1.905197 -0.000001 17 H 3.308369 12.214641 5.023245 0.113855 1.014668 0.73890818E+01 0.71456573E+02 1.695082 1.613606 -0.973086 2.421961 0.998465 3.492659 9.858080 0.479312 1.321404 -0.699899 -0.017856 0.013085 -0.052228 0.056726 0.008377 0.010911 -0.007294 0.010647 0.037581 -0.020494 0.001676 0.018818 1.704156 1.525087 -0.007900 0.191679 1.447249 -0.096804 2.140132 0.000002 18 H -0.526420 9.340109 6.979470 0.101362 1.018109 0.80176639E+01 0.78706372E+02 1.664790 1.647434 -0.813181 2.472010 0.998461 3.588584 10.025941 0.491524 1.269402 -0.710802 -0.013604 0.018260 0.007498 0.023973 -0.000743 0.002869 0.001285 0.001432 0.006418 -0.003380 -0.000720 0.004100 1.652976 1.779829 -0.212327 -0.261183 1.572772 0.188691 1.606328 0.000002 19 H 0.099861 7.912160 6.794054 0.108137 1.004923 0.75725337E+01 0.72613062E+02 1.599201 1.560773 -0.638198 2.558711 0.999889 3.337035 8.942225 0.529497 1.206339 -0.726554 0.003014 -0.028268 0.001340 0.028459 -0.000363 0.000040 0.000390 -0.015533 -0.014377 -0.005383 -0.004798 0.010181 1.604678 1.335458 0.104200 0.019489 1.997540 -0.252934 1.481038 0.000000 20 H 0.665812 8.488083 4.579267 0.119459 0.933246 0.69849504E+01 0.66811909E+02 1.626347 1.580601 -0.909952 2.446105 0.997563 3.544719 10.051545 0.477423 1.341258 -0.695137 0.028326 -0.018782 -0.012067 0.036066 -0.001289 -0.002975 0.001681 0.005004 -0.008616 -0.004407 -0.001145 0.005553 1.638975 1.818172 -0.214796 -0.253600 1.490257 0.240068 1.608495 0.000001 21 H -0.055437 9.865215 4.776591 0.111080 0.900987 0.67489247E+01 0.64448684E+02 1.626164 1.582518 -1.018827 2.389102 0.995849 3.721227 10.785741 0.460928 1.391534 -0.683997 0.002152 0.031892 -0.003153 0.032120 0.000799 0.005043 -0.001225 0.004202 -0.009170 -0.006145 -0.000194 0.006339 1.641622 1.399756 0.095862 0.071541 2.054089 -0.146552 1.471019 0.000002 22 H 6.229905 6.353781 4.640505 0.111912 1.144777 0.83774902E+01 0.83427451E+02 1.824329 1.708166 -1.091180 2.369741 0.996805 3.574615 10.170399 0.470905 1.306103 -0.703376 0.035172 -0.043087 0.009028 0.056347 -0.008765 0.016334 -0.001292 -0.004726 -0.052187 -0.025946 0.004433 0.021513 1.849288 1.836206 -0.407706 0.105668 2.187549 -0.138082 1.524109 -0.000000 23 H 4.646270 9.929583 4.142093 0.133998 0.936483 0.65889225E+01 0.62498642E+02 1.657688 1.561388 -1.176358 2.332202 0.996424 3.582607 10.324328 0.465384 1.387517 -0.684993 -0.012122 0.039831 -0.008979 0.042592 -0.003919 0.016620 -0.000692 0.004571 -0.052392 -0.025143 0.005366 0.019777 1.681910 1.382274 -0.089243 -0.023309 2.316355 0.058163 1.347101 0.000003 24 H 6.418688 7.246461 1.263891 0.132189 0.912866 0.69530126E+01 0.67414427E+02 1.681812 1.642937 -1.392713 2.228548 0.992847 3.857171 11.553858 0.433936 1.455795 -0.671099 -0.009047 0.016478 0.029139 0.034676 -0.006749 -0.005112 0.009055 0.002388 0.012530 -0.010515 -0.003976 0.014491 1.691014 1.655241 -0.222764 -0.175715 1.550325 0.222785 1.867475 0.000000 25 H 4.008673 7.434483 0.893059 0.081638 0.995084 0.76821210E+01 0.75830075E+02 1.736742 1.686258 -1.261760 2.267853 0.992492 4.008830 11.841716 0.447041 1.388028 -0.683925 -0.011361 -0.027769 0.020896 0.036563 -0.002222 -0.004416 -0.002788 -0.007034 -0.001103 -0.007563 0.002445 0.005118 1.757593 1.621136 0.121443 -0.166348 1.868978 -0.428785 1.782665 0.000001 26 H 4.823941 8.767575 0.678725 0.079817 1.037387 0.83048480E+01 0.83394529E+02 1.769646 1.740791 -1.289236 2.254610 0.992213 4.032385 11.922283 0.445767 1.368336 -0.687982 0.021799 0.025428 0.012800 0.035855 0.002104 0.003163 0.005439 0.006033 -0.017177 -0.009231 0.000904 0.008328 1.774971 1.931289 0.299762 0.183353 1.860914 0.165536 1.532710 -0.000000 27 H 1.722242 2.823715 1.088682 0.113030 1.018738 0.79001931E+01 0.77541879E+02 1.697563 1.660596 -0.879428 2.458109 0.997710 3.537405 9.997295 0.476745 1.308946 -0.702876 0.020636 0.008719 -0.026651 0.034816 -0.001751 -0.005733 -0.005478 0.007949 0.017727 -0.010260 -0.000253 0.010513 1.705187 1.704608 0.165514 -0.283700 1.697368 -0.303407 1.713585 0.000001 28 H 1.529697 2.662795 2.634950 0.115429 0.921183 0.69516588E+01 0.66809143E+02 1.646550 1.603221 -1.040031 2.384270 0.995691 3.691944 10.699113 0.459652 1.386531 -0.685315 0.015873 0.004030 0.030986 0.035047 -0.004939 -0.000900 0.003815 0.004403 0.004365 -0.007071 0.000587 0.006484 1.664134 1.597535 -0.041193 0.346713 1.497130 0.058990 1.897736 0.000003 29 H 0.383644 5.069813 16.430587 0.118343 1.048328 0.79448170E+01 0.78669952E+02 1.757730 1.689117 -1.317979 2.248158 0.995643 3.793611 11.032269 0.459319 1.346687 -0.692752 0.035216 -0.013452 -0.001140 0.037715 -0.007445 0.001331 0.002193 0.012832 -0.027686 -0.010468 -0.003978 0.014446 1.779485 2.070067 -0.331483 0.098116 1.636445 -0.032038 1.631941 0.000000 30 H 4.357627 6.241985 14.408021 0.136448 0.959582 0.69482322E+01 0.66501849E+02 1.667192 1.588489 -1.094648 2.372891 0.997235 3.495540 9.978083 0.469917 1.361838 -0.691156 -0.020023 -0.001310 -0.026783 0.033466 -0.004164 0.011942 -0.001730 0.013781 0.011374 -0.010377 -0.006662 0.017039 1.691128 1.606130 -0.086278 0.273117 1.391094 0.017030 2.076160 0.000002 31 H -0.282050 16.705143 5.135515 0.117483 0.990949 0.69037754E+01 0.66324198E+02 1.726161 1.600540 -1.270253 2.280229 0.995082 3.724445 10.839144 0.458187 1.391483 -0.683778 0.038661 0.011067 0.018974 0.044465 0.007924 0.008532 -0.003128 -0.007102 -0.057313 -0.022556 0.004198 0.018358 1.777467 2.321936 0.124851 0.392895 1.400351 0.032832 1.610115 0.000001 32 H 0.562970 0.526800 2.197776 0.101970 1.056075 0.84038209E+01 0.83425769E+02 1.699577 1.680921 -0.930583 2.414452 0.997679 3.649889 10.235506 0.489366 1.260808 -0.712413 -0.011581 -0.011094 0.019898 0.025556 0.001880 -0.000925 -0.002593 -0.011007 -0.013100 -0.005091 -0.003477 0.008568 1.687480 1.811468 0.181309 -0.280816 1.560293 -0.214582 1.690680 0.000002 33 H 1.023617 0.694495 0.707643 0.099819 1.043257 0.79393465E+01 0.77157038E+02 1.648788 1.604400 -0.628070 2.557469 0.999849 3.435082 9.314429 0.518374 1.215827 -0.723995 0.001328 -0.000658 -0.026937 0.026978 -0.002371 0.000551 -0.001876 -0.005938 0.027834 -0.008439 -0.001203 0.009642 1.657269 1.411281 -0.001300 0.205015 1.470579 0.253224 2.089948 0.000001 34 H 4.382757 3.806171 0.352120 0.121918 1.004048 0.69888193E+01 0.66457879E+02 1.670413 1.559108 -0.867723 2.477805 0.999329 3.352862 9.295522 0.493837 1.304308 -0.704225 -0.033066 0.013321 -0.032755 0.048412 -0.008873 0.009674 0.006408 0.018473 0.047021 -0.023098 0.002450 0.020649 1.712516 2.081488 -0.211428 0.410405 1.440309 -0.136481 1.615751 0.000001 35 H 4.772769 2.583182 16.731675 0.137896 0.929279 0.64703887E+01 0.59851552E+02 1.537085 1.464237 -0.769887 2.529749 0.999860 3.109430 8.273422 0.532890 1.242578 -0.718795 0.004497 -0.011226 -0.045123 0.046715 -0.013684 0.007288 0.011794 0.021906 0.050595 -0.030020 0.008936 0.021083 1.549772 1.294015 -0.074000 -0.120062 1.450103 0.312810 1.905197 -0.000001 36 H 6.696064 3.745191 3.482080 0.113855 1.014668 0.73890839E+01 0.71456598E+02 1.695082 1.613606 -0.973086 2.421961 0.998465 3.492659 9.858080 0.479312 1.321404 -0.699899 0.017856 0.013085 0.052228 0.056726 -0.008377 0.010911 0.007294 0.010647 0.037581 -0.020494 0.001676 0.018818 1.704156 1.525088 0.007900 0.191680 1.447249 0.096804 2.140131 0.000002 37 H 3.313953 0.870659 1.525855 0.101362 1.018109 0.80176677E+01 0.78706420E+02 1.664790 1.647434 -0.813182 2.472010 0.998461 3.588585 10.025945 0.491524 1.269402 -0.710802 0.013604 0.018260 -0.007498 0.023973 0.000743 0.002869 -0.001285 0.001432 0.006418 -0.003380 -0.000720 0.004100 1.652977 1.779829 0.212327 -0.261183 1.572773 -0.188691 1.606328 0.000003 38 H 2.687672 16.381610 1.711271 0.108137 1.004923 0.75725333E+01 0.72613060E+02 1.599201 1.560773 -0.638198 2.558710 0.999889 3.337035 8.942226 0.529496 1.206339 -0.726554 -0.003014 -0.028268 -0.001340 0.028459 0.000363 0.000040 -0.000390 -0.015533 -0.014377 -0.005383 -0.004798 0.010181 1.604679 1.335458 -0.104200 0.019489 1.997540 0.252934 1.481038 0.000000 39 H 2.121720 0.018633 3.926058 0.119459 0.933247 0.69849545E+01 0.66811956E+02 1.626347 1.580601 -0.909952 2.446105 0.997563 3.544719 10.051545 0.477423 1.341258 -0.695137 -0.028326 -0.018782 0.012067 0.036066 0.001289 -0.002975 -0.001681 0.005004 -0.008616 -0.004407 -0.001145 0.005553 1.638975 1.818174 0.214796 -0.253600 1.490257 -0.240068 1.608495 0.000001 40 H 2.842970 1.395765 3.728734 0.111080 0.900987 0.67489256E+01 0.64448693E+02 1.626164 1.582518 -1.018827 2.389102 0.995849 3.721227 10.785740 0.460928 1.391534 -0.683997 -0.002152 0.031892 0.003153 0.032120 -0.000799 0.005043 0.001225 0.004202 -0.009170 -0.006145 -0.000194 0.006339 1.641621 1.399756 -0.095862 0.071541 2.054089 0.146552 1.471019 0.000002 41 H 3.774528 14.823231 3.864820 0.111912 1.144776 0.83774844E+01 0.83427376E+02 1.824328 1.708165 -1.091180 2.369741 0.996805 3.574615 10.170397 0.470905 1.306103 -0.703376 -0.035172 -0.043087 -0.009028 0.056347 0.008765 0.016334 0.001292 -0.004726 -0.052187 -0.025946 0.004433 0.021513 1.849287 1.836204 0.407706 0.105667 2.187549 0.138082 1.524109 -0.000000 42 H 5.358163 1.460133 4.363232 0.133998 0.936483 0.65889230E+01 0.62498647E+02 1.657688 1.561388 -1.176358 2.332202 0.996424 3.582607 10.324328 0.465384 1.387517 -0.684993 0.012122 0.039831 0.008979 0.042592 0.003919 0.016620 0.000692 0.004571 -0.052392 -0.025143 0.005366 0.019777 1.681910 1.382275 0.089243 -0.023309 2.316354 -0.058163 1.347101 0.000003 43 H 1.989321 1.222989 9.769216 0.132189 0.912865 0.69530095E+01 0.67414392E+02 1.681812 1.642937 -1.392713 2.228548 0.992847 3.857171 11.553859 0.433936 1.455795 -0.671099 -0.009047 -0.016478 0.029139 0.034676 0.006749 -0.005112 -0.009055 0.002388 0.012530 -0.010515 -0.003976 0.014491 1.691013 1.655241 0.222764 -0.175715 1.550324 -0.222785 1.867475 0.000000 44 H -0.420695 1.034967 9.398384 0.081638 0.995085 0.76821258E+01 0.75830130E+02 1.736742 1.686258 -1.261760 2.267853 0.992492 4.008831 11.841718 0.447041 1.388028 -0.683925 -0.011361 0.027769 0.020896 0.036563 0.002222 -0.004416 0.002788 -0.007034 -0.001103 -0.007563 0.002445 0.005118 1.757593 1.621136 -0.121443 -0.166348 1.868979 0.428785 1.782665 0.000001 45 H 0.394573 16.640775 9.184050 0.079817 1.037387 0.83048499E+01 0.83394549E+02 1.769646 1.740791 -1.289236 2.254610 0.992213 4.032385 11.922281 0.445767 1.368335 -0.687982 0.021799 -0.025428 0.012800 0.035855 -0.002104 0.003163 -0.005439 0.006033 -0.017177 -0.009231 0.000904 0.008328 1.774971 1.931289 -0.299762 0.183353 1.860914 -0.165536 1.532710 -0.000000 46 H 4.509774 5.645735 9.594007 0.113030 1.018738 0.79001942E+01 0.77541892E+02 1.697563 1.660596 -0.879428 2.458109 0.997710 3.537405 9.997295 0.476745 1.308945 -0.702876 0.020636 -0.008719 -0.026651 0.034816 0.001751 -0.005733 0.005478 0.007949 0.017727 -0.010260 -0.000253 0.010513 1.705187 1.704608 -0.165514 -0.283700 1.697369 0.303407 1.713586 0.000001 47 H 4.317230 5.806655 11.140275 0.115429 0.921183 0.69516566E+01 0.66809119E+02 1.646550 1.603221 -1.040031 2.384271 0.995691 3.691943 10.699111 0.459652 1.386531 -0.685315 0.015873 -0.004030 0.030986 0.035047 0.004939 -0.000900 -0.003815 0.004403 0.004365 -0.007071 0.000587 0.006484 1.664134 1.597536 0.041193 0.346713 1.497130 -0.058990 1.897735 0.000003 48 H 4.813011 3.399637 7.925262 0.118343 1.048328 0.79448216E+01 0.78670007E+02 1.757731 1.689117 -1.317979 2.248158 0.995643 3.793612 11.032272 0.459319 1.346687 -0.692752 0.035216 0.013452 -0.001140 0.037715 0.007445 0.001331 -0.002193 0.012832 -0.027686 -0.010468 -0.003978 0.014446 1.779485 2.070068 0.331483 0.098116 1.636445 0.032038 1.631942 0.000000 49 H 1.570094 2.227465 5.902696 0.136449 0.959582 0.69482316E+01 0.66501835E+02 1.667191 1.588488 -1.094647 2.372892 0.997235 3.495539 9.978077 0.469918 1.361837 -0.691156 -0.020023 0.001310 -0.026783 0.033466 0.004164 0.011942 0.001730 0.013781 0.011374 -0.010377 -0.006662 0.017039 1.691127 1.606129 0.086278 0.273117 1.391093 -0.017030 2.076158 0.000002 50 H 2.505483 8.703207 13.640840 0.117483 0.990949 0.69037772E+01 0.66324217E+02 1.726161 1.600541 -1.270253 2.280229 0.995082 3.724444 10.839140 0.458187 1.391483 -0.683778 0.038661 -0.011067 0.018974 0.044465 -0.007924 0.008532 0.003128 -0.007102 -0.057313 -0.022556 0.004198 0.018358 1.777468 2.321937 -0.124851 0.392895 1.400351 -0.032832 1.610115 0.000001 51 H 3.350502 7.942650 10.703101 0.101970 1.056076 0.84038278E+01 0.83425849E+02 1.699577 1.680921 -0.930583 2.414452 0.997679 3.649889 10.235504 0.489366 1.260808 -0.712413 -0.011581 0.011094 0.019898 0.025556 -0.001880 -0.000925 0.002593 -0.011007 -0.013100 -0.005091 -0.003477 0.008568 1.687481 1.811469 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0.022266 0.034066 0.109297 0.044276 -0.110371 0.027416 0.082955 8.694497 12.823715 -4.553116 0.654562 6.763496 0.288351 6.496281 0.000003 170 N 0.392921 12.916081 14.786678 -0.267804 35.638135 0.54826046E+03 0.13454257E+05 9.061229 7.598954 -0.061104 1.995868 0.998554 28.755824 80.390242 0.631948 0.394959 -1.094799 -0.074054 0.053321 0.091836 0.129464 0.001718 0.060494 -0.010784 0.051134 0.096482 -0.049618 -0.033172 0.082790 9.950283 12.360603 -3.912004 -1.366950 7.917892 1.514082 9.572354 0.000004 171 N 0.014194 1.641888 12.422197 -0.273589 35.436342 0.52445411E+03 0.12720756E+05 8.980655 7.381885 -0.052491 1.994649 0.998785 28.653411 79.489859 0.648100 0.389635 -1.099145 0.029278 -0.125835 0.016966 0.130305 0.045321 0.023849 0.019028 0.057640 -0.042234 -0.047736 -0.023619 0.071355 9.870835 9.779492 -1.773488 2.153388 13.726082 -0.971954 6.106933 -0.000000 172 N 1.446716 0.144319 13.110448 0.078760 26.783486 0.31863058E+03 0.67727850E+04 7.417023 5.658980 0.294200 2.197707 0.999106 22.208284 56.294719 0.764550 0.376895 -1.116568 0.019984 -0.032088 -0.016584 0.041280 -0.013270 0.066065 -0.012499 0.022582 -0.232234 -0.105786 0.022467 0.083319 8.549847 11.224321 -2.913537 3.374910 8.885703 -1.637583 5.539517 0.000002 173 O 0.206757 13.812487 6.748295 -0.578178 42.074993 0.62346994E+03 0.15519263E+05 9.577068 7.697134 0.237004 2.134032 0.993869 27.812086 73.859732 0.690521 0.356348 -1.143610 0.020118 0.024436 -0.022913 0.039075 0.036190 0.009116 0.025697 0.044419 -0.110041 -0.051996 -0.013089 0.065085 11.147898 15.705006 4.667687 3.727080 9.244274 1.889746 8.494414 0.000001 174 O 5.149819 16.035548 9.378141 -0.199064 28.712460 0.36132352E+03 0.78587364E+04 7.574201 5.881845 0.479626 2.291678 0.998679 22.507138 56.137779 0.784309 0.359056 -1.139791 -0.040526 0.007059 -0.175926 0.180672 0.121850 -0.077268 -0.058988 0.084107 -0.027008 -0.124530 -0.058133 0.182663 9.144896 13.124444 5.541235 -2.149100 7.933963 -1.371890 6.376282 0.000001 175 O 0.643623 12.885421 11.568603 -0.577500 31.364141 0.50986678E+03 0.12064597E+05 7.749099 6.919108 0.743212 2.278531 0.998110 27.668136 71.553771 0.735149 0.352107 -1.147460 0.019520 0.003746 -0.003667 0.020212 0.006293 -0.042375 0.042534 0.016465 -0.173619 -0.090029 0.032963 0.057066 8.186197 9.671562 2.221952 -1.646216 7.232933 -1.660488 7.654097 -0.000002 176 O 1.692674 15.059868 5.657062 -0.569667 32.273993 0.52942920E+03 0.12637947E+05 7.878750 7.067709 0.865522 2.324644 0.997474 27.522474 71.342303 0.725198 0.353819 -1.146797 -0.014649 -0.006760 0.025578 0.030241 -0.045434 -0.059295 -0.020684 -0.068690 -0.021811 -0.096843 0.034522 0.062321 8.137563 7.378253 1.140208 -1.476774 6.964276 -2.517708 10.070162 -0.000001 177 O 2.674424 13.044478 12.443801 -0.579606 36.421609 0.56242891E+03 0.13666135E+05 8.693195 7.291751 0.301334 2.137199 0.996505 28.078602 74.067620 0.711051 0.354509 -1.143221 -0.031275 -0.015456 -0.017064 0.038836 -0.016932 0.040107 -0.025158 -0.034723 0.127682 -0.055952 -0.014922 0.070874 9.790192 7.458807 -0.022637 1.995637 8.292025 -4.108143 13.619745 0.000000 178 O 2.580775 5.343037 1.757030 -0.578178 42.074989 0.62346996E+03 0.15519263E+05 9.577067 7.697134 0.237004 2.134032 0.993869 27.812085 73.859729 0.690521 0.356348 -1.143610 -0.020118 0.024436 0.022913 0.039075 -0.036190 0.009116 -0.025697 0.044419 -0.110041 -0.051996 -0.013090 0.065085 11.147897 15.705004 -4.667687 3.727078 9.244274 -1.889745 8.494412 0.000001 179 O 3.212778 7.566098 16.137834 -0.199064 28.712450 0.36132359E+03 0.78587383E+04 7.574200 5.881846 0.479626 2.291678 0.998679 22.507137 56.137778 0.784309 0.359056 -1.139791 0.040526 0.007059 0.175926 0.180671 -0.121850 -0.077268 0.058988 0.084107 -0.027008 -0.124530 -0.058133 0.182663 9.144893 13.124435 -5.541229 -2.149099 7.933959 1.371891 6.376284 0.000001 180 O 0.502075 4.415971 13.947372 -0.577500 31.364147 0.50986690E+03 0.12064601E+05 7.749100 6.919109 0.743212 2.278531 0.998110 27.668139 71.553781 0.735149 0.352107 -1.147460 -0.019520 0.003746 0.003667 0.020212 -0.006293 -0.042375 -0.042534 0.016465 -0.173619 -0.090029 0.032963 0.057066 8.186198 9.671563 -2.221951 -1.646215 7.232934 1.660487 7.654098 -0.000002 181 O 1.094859 6.590418 2.848263 -0.569667 32.273993 0.52942920E+03 0.12637947E+05 7.878749 7.067709 0.865522 2.324644 0.997474 27.522478 71.342315 0.725198 0.353819 -1.146797 0.014649 -0.006760 -0.025578 0.030241 0.045434 -0.059295 0.020684 -0.068690 -0.021811 -0.096843 0.034522 0.062321 8.137563 7.378250 -1.140206 -1.476771 6.964276 2.517709 10.070164 -0.000000 182 O 5.688174 4.575028 13.072174 -0.579606 36.421612 0.56242889E+03 0.13666134E+05 8.693196 7.291751 0.301334 2.137199 0.996505 28.078603 74.067622 0.711051 0.354509 -1.143221 0.031275 -0.015456 0.017064 0.038836 0.016932 0.040107 0.025158 -0.034723 0.127682 -0.055952 -0.014922 0.070874 9.790193 7.458806 0.022637 1.995638 8.292027 4.108145 13.619747 0.000000 183 O 5.368308 3.126413 10.262355 -0.578178 42.074993 0.62346995E+03 0.15519263E+05 9.577068 7.697134 0.237004 2.134032 0.993869 27.812086 73.859733 0.690521 0.356348 -1.143610 -0.020118 -0.024436 0.022913 0.039075 0.036190 0.009116 0.025697 0.044419 -0.110041 -0.051996 -0.013089 0.065085 11.147898 15.705006 4.667687 3.727080 9.244274 1.889746 8.494414 0.000001 184 O 0.425246 0.903352 7.632509 -0.199064 28.712462 0.36132353E+03 0.78587369E+04 7.574202 5.881845 0.479625 2.291678 0.998679 22.507138 56.137780 0.784309 0.359056 -1.139791 0.040526 -0.007059 0.175926 0.180671 0.121850 -0.077268 -0.058988 0.084107 -0.027008 -0.124530 -0.058133 0.182663 9.144897 13.124446 5.541236 -2.149100 7.933964 -1.371891 6.376282 0.000001 185 O 4.931442 4.053479 5.442047 -0.577500 31.364145 0.50986686E+03 0.12064600E+05 7.749100 6.919109 0.743211 2.278531 0.998110 27.668138 71.553777 0.735149 0.352107 -1.147460 -0.019520 -0.003746 0.003667 0.020212 0.006293 -0.042375 0.042534 0.016465 -0.173619 -0.090029 0.032963 0.057066 8.186198 9.671563 2.221952 -1.646216 7.232934 -1.660488 7.654098 -0.000002 186 O 3.882391 1.879032 11.353588 -0.569667 32.273990 0.52942915E+03 0.12637945E+05 7.878749 7.067709 0.865522 2.324644 0.997474 27.522473 71.342299 0.725198 0.353819 -1.146797 0.014649 0.006760 -0.025578 0.030241 -0.045434 -0.059295 -0.020684 -0.068690 -0.021810 -0.096843 0.034522 0.062321 8.137563 7.378252 1.140208 -1.476774 6.964275 -2.517708 10.070162 -0.000001 187 O 2.900641 3.894422 4.566849 -0.579606 36.421613 0.56242899E+03 0.13666137E+05 8.693196 7.291752 0.301333 2.137199 0.996505 28.078604 74.067626 0.711051 0.354509 -1.143221 0.031275 0.015456 0.017064 0.038836 -0.016932 0.040107 -0.025158 -0.034723 0.127682 -0.055952 -0.014922 0.070874 9.790193 7.458807 -0.022637 1.995638 8.292026 -4.108144 13.619746 0.000000 188 O 2.994290 11.595863 15.253620 -0.578178 42.074993 0.62347003E+03 0.15519265E+05 9.577068 7.697135 0.237004 2.134032 0.993869 27.812086 73.859733 0.690521 0.356348 -1.143610 0.020118 -0.024436 -0.022913 0.039075 -0.036190 0.009116 -0.025697 0.044419 -0.110040 -0.051996 -0.013089 0.065085 11.147898 15.705006 -4.667687 3.727078 9.244275 -1.889745 8.494413 0.000001 189 O 2.362287 9.372802 0.872816 -0.199064 28.712452 0.36132361E+03 0.78587390E+04 7.574200 5.881846 0.479626 2.291678 0.998679 22.507138 56.137780 0.784309 0.359056 -1.139791 -0.040526 -0.007059 -0.175926 0.180671 -0.121850 -0.077268 0.058988 0.084107 -0.027008 -0.124530 -0.058133 0.182663 9.144893 13.124436 -5.541229 -2.149099 7.933959 1.371891 6.376284 0.000001 190 O 5.072990 12.522929 3.063278 -0.577500 31.364147 0.50986690E+03 0.12064601E+05 7.749100 6.919109 0.743211 2.278531 0.998110 27.668138 71.553779 0.735149 0.352107 -1.147460 0.019520 -0.003746 -0.003667 0.020212 -0.006293 -0.042375 -0.042534 0.016465 -0.173619 -0.090029 0.032963 0.057066 8.186199 9.671564 -2.221951 -1.646216 7.232934 1.660487 7.654098 -0.000002 191 O 4.480206 10.348482 14.162387 -0.569667 32.273986 0.52942904E+03 0.12637942E+05 7.878748 7.067708 0.865522 2.324644 0.997474 27.522474 71.342303 0.725198 0.353819 -1.146797 -0.014649 0.006760 0.025578 0.030241 0.045433 -0.059295 0.020684 -0.068690 -0.021811 -0.096843 0.034522 0.062321 8.137562 7.378249 -1.140206 -1.476771 6.964275 2.517709 10.070162 -0.000001 192 O -0.113109 12.363872 3.938476 -0.579606 36.421608 0.56242882E+03 0.13666132E+05 8.693196 7.291751 0.301333 2.137199 0.996505 28.078600 74.067615 0.711051 0.354509 -1.143221 -0.031275 0.015456 -0.017064 0.038836 0.016932 0.040107 0.025158 -0.034723 0.127682 -0.055952 -0.014922 0.070874 9.790193 7.458806 0.022637 1.995638 8.292027 4.108145 13.619747 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000354 The total net atomic charge of the unit cell is 0.000005 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= 156 The rms potential error without charges in kcal/mol is= 5.69562 The rms potential error with partial charges in kcal/mol is= 1.38088 The RRMSE value at monopole order= 0.24245 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.37982 The RRMSE value at monopole order with cloud penetration is= 0.24226 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.56063 The RRMSE value at dipole order= 0.09843 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.55798 The RRMSE value at dipole order with cloud penetration= 0.09797 ****************************************************** 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.