156 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.265200 0.000000 0.000000 }, { 0.000000 17.528500 0.000000 }, { 0.000000 -8.764250 15.180126 }] Zn 0.070317 0.036722 14.035393 0.725017 Zn 6.913818 3.372396 8.130627 0.724877 Zn 3.492016 -3.409118 8.194232 0.725155 Zn 5.202917 8.727528 1.144733 0.725017 Zn 1.781218 5.391854 7.049499 0.724877 Zn 8.624616 12.173368 6.985894 0.725155 H 10.007543 4.661705 4.886483 0.095431 H 9.551769 5.157761 2.712689 0.136763 H 2.324041 7.783530 2.761265 0.133073 H 2.794187 7.114818 4.891037 0.103767 H 1.138411 6.584581 0.462994 0.134231 H 9.868963 6.546018 0.778740 0.112819 H 9.497363 8.537256 2.509275 0.075220 H 0.438324 10.538134 2.462216 0.153513 H 9.182221 10.900974 2.352920 0.176522 H 10.086586 10.917626 1.073235 0.157709 H 1.172286 8.751104 1.106631 0.262274 H 6.585844 10.665216 8.699730 0.095333 H 6.130069 8.534627 9.357030 0.137172 H 9.167542 7.263810 7.058759 0.131981 H 9.637688 9.442603 6.572995 0.103731 H 7.981912 5.872924 9.246215 0.132822 H 6.447264 6.165650 9.121738 0.113456 H 6.075664 6.668718 6.532008 0.074639 H 7.281825 5.627525 4.822726 0.153362 H 5.760522 5.351451 4.563146 0.176901 H 6.664886 4.234886 5.188567 0.158404 H 8.015787 5.347069 7.048133 0.260105 H 3.164043 10.965830 1.593913 0.095046 H 2.708268 12.600362 3.110408 0.136531 H 5.745740 11.245409 5.360102 0.133624 H 6.215887 9.735329 3.716095 0.101984 H 4.560110 13.835245 5.470917 0.132276 H 3.025462 13.581082 5.279648 0.113007 H 2.653862 11.086776 6.138843 0.074702 H 3.860023 10.127091 7.895184 0.153183 H 2.338721 10.040325 8.264061 0.176666 H 3.243085 11.140238 8.918324 0.158687 H 4.593985 12.194577 7.025362 0.260626 H 4.874943 4.102545 10.293643 0.095430 H 4.419169 3.606489 12.467437 0.136763 H 7.456641 0.980720 12.418861 0.133073 H 7.926787 1.649432 10.289089 0.103767 H 6.271011 2.179669 14.717132 0.134231 H 4.736363 2.218232 14.401386 0.112818 H 4.364763 0.226994 12.670851 0.075220 H 5.570924 -1.773884 12.717910 0.153513 H 4.049621 -2.136724 12.827206 0.176522 H 4.953986 -2.153376 14.106891 0.157709 H 6.304886 0.013146 14.073495 0.262274 H 1.453244 -1.900966 6.480396 0.095333 H 0.997469 0.229623 5.823096 0.137172 H 4.034942 1.500440 8.121367 0.131981 H 4.505088 -0.678353 8.607131 0.103731 H 2.849312 2.891326 5.933911 0.132822 H 1.314664 2.598600 6.058388 0.113456 H 0.943064 2.095532 8.648118 0.074639 H 2.149225 3.136725 10.357400 0.153362 H 0.627922 3.412799 10.616980 0.176901 H 1.532286 4.529364 9.991559 0.158404 H 2.883187 3.417181 8.131993 0.260105 H 8.296643 -2.201580 13.586213 0.095046 H 7.840868 -3.836112 12.069718 0.136530 H 0.613140 -2.481159 9.820024 0.133624 H 1.083287 -0.971079 11.464031 0.101984 H 9.692710 -5.070995 9.709209 0.132277 H 8.158062 -4.816832 9.900478 0.113007 H 7.786462 -2.322526 9.041283 0.074702 H 8.992623 -1.362841 7.284942 0.153183 H 7.471321 -1.276075 6.916065 0.176666 H 8.375685 -2.375988 6.261802 0.158687 H 9.726585 -3.430327 8.154764 0.260625 C 0.281266 5.276955 4.443223 0.083969 C -0.009239 5.583704 3.146840 -0.202353 C 0.753466 6.534625 2.474361 0.164173 C 1.804622 7.126212 3.168092 -0.180517 C 2.067411 6.736203 4.450813 0.106088 C 0.449616 6.941286 1.044393 -0.135856 C 9.588723 9.009649 1.654634 0.032522 C 8.264513 8.934276 0.874375 0.597001 C 9.920289 10.478537 1.909660 -0.489559 C 7.124767 9.973717 8.388538 0.084478 C 6.834262 8.697642 8.771077 -0.205749 C 7.596967 7.639797 8.283795 0.167444 C 8.648123 7.944793 7.424600 -0.179717 C 8.910912 9.250666 7.120997 0.107881 C 7.293117 6.198078 8.646600 -0.137468 C 6.167024 5.692380 6.550224 0.034540 C 4.842813 5.054343 7.005628 0.598253 C 6.498590 5.178795 5.150617 -0.491301 C 3.702966 11.042079 2.348365 0.082818 C 3.412460 12.011405 3.262209 -0.202434 C 4.175165 12.118328 4.421971 0.164580 C 5.226321 11.221746 4.587434 -0.182382 C 5.489110 10.305882 3.608316 0.110688 C 3.871315 13.153386 5.489134 -0.133820 C 2.745222 11.590721 6.975268 0.036615 C 1.421012 12.304131 7.300123 0.595738 C 3.076788 10.635417 8.119849 -0.491156 C 5.413866 3.487295 10.736903 0.083969 C 5.123361 3.180546 12.033286 -0.202353 C 5.886066 2.229625 12.705765 0.164173 C 6.937222 1.638038 12.012034 -0.180517 C 7.200011 2.028047 10.729313 0.106088 C 5.582216 1.822964 14.135733 -0.135856 C 4.456123 -0.245399 13.525492 0.032522 C 3.131913 -0.170026 14.305751 0.597001 C 4.787689 -1.714287 13.270466 -0.489559 C 1.992167 -1.209466 6.791588 0.084478 C 1.701662 0.066608 6.409049 -0.205749 C 2.464367 1.124453 6.896331 0.167444 C 3.515523 0.819457 7.755526 -0.179717 C 3.778312 -0.486416 8.059129 0.107881 C 2.160517 2.566172 6.533526 -0.137467 C 1.034424 3.071870 8.629902 0.034540 C 9.975413 3.709907 8.174498 0.598253 C 1.365990 3.585455 10.029509 -0.491301 C 8.835566 -2.277829 12.831761 0.082818 C 8.545060 -3.247155 11.917917 -0.202434 C 9.307765 -3.354078 10.758155 0.164580 C 0.093721 -2.457496 10.592692 -0.182382 C 0.356510 -1.541632 11.571810 0.110688 C 9.003915 -4.389136 9.690992 -0.133820 C 7.877822 -2.826471 8.204858 0.036615 C 6.553612 -3.539881 7.880003 0.595738 C 8.209388 -1.871167 7.060277 -0.491156 N 0.374680 8.389140 0.859195 -0.346404 N 1.309840 5.821215 5.106594 -0.207985 N 7.218181 5.313765 7.485320 -0.343288 N 8.153340 10.276083 7.585509 -0.208862 N 3.796379 12.589845 6.835611 -0.347207 N 4.731539 10.195452 2.488023 -0.208030 N 5.507280 0.375110 14.320931 -0.346404 N 6.442440 2.943035 10.073532 -0.207985 N 2.085581 3.450485 7.694806 -0.343288 N 3.020740 -1.511833 7.594617 -0.208862 N 8.928979 -3.825595 8.344515 -0.347207 N 9.864139 -1.431202 12.692103 -0.208030 Cl -0.030796 2.110081 13.214907 -0.572992 Cl 6.812705 1.625155 6.745289 -0.572830 Cl 3.390904 -3.735236 10.400056 -0.572827 Cl 5.101804 6.654169 1.965219 -0.572992 Cl 1.680105 7.139095 8.434837 -0.572830 Cl 8.523504 12.499486 4.780070 -0.572827 O 7.226701 9.078887 1.577215 -0.567249 O 8.308653 -0.020158 14.832501 -0.547412 O 3.805002 5.590715 6.528972 -0.567682 O 4.886954 4.091152 7.781333 -0.548489 O 0.383200 11.623148 7.073939 -0.567120 O 1.465152 -4.070994 7.746418 -0.546712 O 2.094101 -0.314637 13.602911 -0.567249 O 3.176053 8.784408 0.347625 -0.547412 O 8.937602 3.173535 8.651154 -0.567682 O 10.019554 4.673098 7.398793 -0.548489 O 5.515800 -2.858898 8.106187 -0.567120 O 6.597752 12.835244 7.433708 -0.546712 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 Zn 0.070317 0.036722 14.035393 0.725017 103.881111 0.22085148E+04 0.73353002E+05 18.359187 15.638074 0.308623 1.930864 0.996224 50.073549 140.288666 0.444111 0.415238 -1.131700 0.015548 0.038354 -0.024341 0.048013 -0.011668 -0.052903 -0.011299 0.068958 -0.119086 -0.067762 -0.010722 0.078484 22.197649 24.043577 -0.910048 -0.426653 14.616754 0.745819 27.932617 0.000003 2 Zn 6.913818 3.372396 8.130627 0.724877 103.907678 0.22091882E+04 0.73380731E+05 18.362480 15.640463 0.306389 1.930162 0.996111 50.079297 140.308449 0.444078 0.415239 -1.131704 0.015629 -0.040700 -0.020310 0.048096 -0.039952 0.036914 0.016614 0.078761 -0.089149 -0.067956 -0.010569 0.078525 22.201665 24.035396 0.086074 1.002571 23.969422 -6.144777 18.600178 0.000003 3 Zn 3.492016 -3.409118 8.194232 0.725155 103.896965 0.22089564E+04 0.73374169E+05 18.365431 15.643230 0.301964 1.928969 0.996188 50.083523 140.340528 0.443867 0.415429 -1.131527 0.015370 0.002396 0.045349 0.047943 0.051707 0.015838 -0.005581 0.097551 -0.034274 -0.067721 -0.010781 0.078503 22.204976 24.031665 0.820062 -0.576458 25.272871 5.401921 17.310392 0.000003 4 Zn 5.202917 8.727528 1.144733 0.725017 103.881115 0.22085149E+04 0.73353006E+05 18.359188 15.638074 0.308623 1.930864 0.996224 50.073551 140.288674 0.444110 0.415238 -1.131700 0.015548 -0.038354 0.024340 0.048013 0.011668 0.052903 -0.011299 0.068958 -0.119087 -0.067762 -0.010722 0.078484 22.197650 24.043578 0.910048 0.426653 14.616755 0.745819 27.932618 0.000003 5 Zn 1.781218 5.391854 7.049499 0.724877 103.907672 0.22091880E+04 0.73380724E+05 18.362480 15.640462 0.306389 1.930162 0.996111 50.079296 140.308448 0.444078 0.415239 -1.131704 0.015629 0.040700 0.020310 0.048096 0.039952 -0.036913 0.016614 0.078761 -0.089149 -0.067956 -0.010569 0.078525 22.201665 24.035395 -0.086074 -1.002571 23.969422 -6.144778 18.600179 0.000003 6 Zn 8.624616 12.173368 6.985894 0.725155 103.896958 0.22089564E+04 0.73374169E+05 18.365430 15.643230 0.301964 1.928969 0.996188 50.083523 140.340528 0.443867 0.415429 -1.131527 0.015370 -0.002396 -0.045349 0.047943 -0.051707 -0.015838 -0.005581 0.097551 -0.034274 -0.067721 -0.010781 0.078503 22.204974 24.031664 -0.820062 0.576458 25.272868 5.401921 17.310391 0.000003 7 H 10.007543 4.661705 4.886483 0.095431 1.244774 0.87945165E+01 0.87971516E+02 1.882161 1.710091 -0.951630 2.419431 0.998436 3.523833 9.799036 0.491042 1.246975 -0.717062 -0.030386 -0.030268 0.016997 0.046134 0.016575 0.003641 -0.003065 0.003506 -0.007407 -0.016966 -0.000957 0.017923 2.007091 1.929578 0.399580 -0.389883 2.005192 -0.601960 2.086502 -0.000000 8 H 9.551769 5.157761 2.712689 0.136763 1.080226 0.79308256E+01 0.76363086E+02 1.646133 1.580251 -0.812854 2.508852 0.999782 3.077378 8.065254 0.538736 1.180769 -0.735905 -0.026781 -0.017449 -0.015900 0.035700 0.013773 0.005146 -0.004060 0.002432 0.015054 -0.018145 0.006607 0.011539 1.646184 1.790045 0.269690 0.265982 1.483787 0.054975 1.664719 -0.000002 9 H 2.324041 7.783530 2.761265 0.133073 0.970081 0.68925162E+01 0.66329760E+02 1.721885 1.613525 -1.268037 2.291893 0.994323 3.673168 10.773583 0.449335 1.416461 -0.679299 0.021853 0.022113 -0.015779 0.034865 0.010333 0.006370 -0.003415 -0.005047 0.009530 -0.015020 0.005576 0.009444 1.794757 1.765870 0.363221 -0.206265 1.792323 -0.431236 1.826079 -0.000000 10 H 2.794187 7.114818 4.891037 0.103767 1.155832 0.83110117E+01 0.82516505E+02 1.829112 1.691858 -1.080055 2.368804 0.996695 3.595817 10.181338 0.477655 1.291531 -0.706071 0.041111 0.021669 0.017658 0.049714 0.018476 0.003289 -0.001139 -0.001944 -0.007358 -0.017927 -0.001895 0.019822 1.905420 2.217672 0.256273 0.515149 1.627140 0.036267 1.871448 0.000000 11 H 1.138411 6.584581 0.462994 0.134231 1.179577 0.91323321E+01 0.92116235E+02 1.836113 1.760574 -0.770705 2.526687 0.999161 3.327681 9.259617 0.477083 1.272794 -0.714167 0.030228 -0.012026 -0.021075 0.038762 -0.005656 -0.010244 0.006932 -0.006136 -0.018248 -0.014019 -0.001636 0.015655 1.888159 2.015668 -0.192079 -0.466597 1.551180 0.149258 2.097630 -0.000001 12 H 9.868963 6.546018 0.778740 0.112819 1.156999 0.91415111E+01 0.92630586E+02 1.827540 1.770823 -0.894787 2.454118 0.997458 3.531930 9.990151 0.469901 1.286362 -0.709211 -0.030416 -0.011311 -0.005679 0.032944 0.003131 0.002859 -0.000135 -0.002518 -0.030191 -0.010665 0.002133 0.008532 1.866518 2.149729 0.196735 0.338815 1.587101 0.040585 1.862723 -0.000001 13 H 9.497363 8.537256 2.509275 0.075220 1.209033 0.99088295E+01 0.10254944E+03 1.866585 1.829716 -1.046241 2.357542 0.995926 3.860080 11.069467 0.467110 1.266999 -0.711212 -0.003913 -0.011468 0.039502 0.041319 0.001214 -0.007354 0.002662 -0.007375 0.025352 -0.011150 -0.000472 0.011622 1.905637 1.674062 -0.096340 -0.020690 1.769737 -0.370367 2.273111 -0.000000 14 H 0.438324 10.538134 2.462216 0.153513 0.945262 0.67976675E+01 0.64122224E+02 1.608135 1.535029 -0.747566 2.534353 0.999711 3.254576 8.954219 0.499520 1.299883 -0.705608 0.006714 -0.001258 0.007841 0.010399 -0.000650 0.002661 -0.003025 -0.005569 -0.009121 -0.005442 -0.000300 0.005743 1.657162 2.003729 0.099392 0.462997 1.321618 0.120583 1.646141 -0.000000 15 H 9.182221 10.900974 2.352920 0.176522 0.998446 0.72684773E+01 0.70084776E+02 1.702908 1.613970 -1.152932 2.360376 0.997059 3.331917 9.427093 0.472658 1.343936 -0.696120 -0.016138 0.007703 0.007836 0.019523 -0.003834 -0.002509 -0.000564 -0.003190 -0.015735 -0.006475 -0.000375 0.006850 1.748048 2.008574 -0.325244 -0.377436 1.555296 0.305894 1.680275 -0.000000 16 H 10.086586 10.917626 1.073235 0.157709 1.145437 0.91011269E+01 0.92497642E+02 1.841582 1.788181 -1.127570 2.351207 0.997960 3.516022 10.094264 0.457416 1.317525 -0.702097 -0.000758 0.006350 -0.012616 0.014144 0.000476 0.001595 0.002983 -0.006481 -0.012822 -0.005570 -0.000765 0.006335 1.857692 1.572585 0.076654 -0.129919 1.650873 -0.309977 2.349617 0.000000 17 H 1.172286 8.751104 1.106631 0.262274 0.624452 0.42524323E+01 0.36874294E+02 1.375689 1.338609 -1.293911 2.339316 0.996170 3.176395 9.335125 0.447011 1.580162 -0.650124 0.024037 0.014771 0.014196 0.031583 0.000125 0.004144 0.006071 -0.016601 -0.027141 -0.012455 -0.002017 0.014472 1.422674 1.761061 0.119607 -0.017466 1.260741 0.005950 1.246221 -0.000000 18 H 6.585844 10.665216 8.699730 0.095333 1.247798 0.88202142E+01 0.88322823E+02 1.888234 1.714872 -0.961895 2.415884 0.998364 3.528064 9.826893 0.489212 1.250303 -0.716342 -0.030351 0.030018 0.018312 0.046450 -0.004897 -0.016099 0.002153 0.003162 -0.011838 -0.016839 -0.001032 0.017870 2.014101 1.936057 -0.540689 -0.152160 2.597864 0.267388 1.508382 -0.000000 19 H 6.130069 8.534627 9.357030 0.137172 1.074081 0.78729294E+01 0.75638625E+02 1.636422 1.571659 -0.795262 2.515918 0.999778 3.072589 8.034015 0.541860 1.176553 -0.736838 -0.027110 -0.004765 0.022981 0.035858 -0.002343 -0.014476 -0.001817 -0.007443 -0.014217 -0.017973 0.006387 0.011586 1.636361 1.778381 0.094361 -0.362392 1.563379 -0.104681 1.567325 -0.000002 20 H 9.167542 7.263810 7.058759 0.131981 0.974158 0.69289079E+01 0.66774805E+02 1.727261 1.618185 -1.276549 2.287867 0.994095 3.683726 10.815928 0.448472 1.417173 -0.679142 0.022228 -0.025007 -0.011722 0.035452 0.000449 -0.012184 0.000704 -0.009683 -0.004732 -0.015093 0.005649 0.009444 1.800575 1.771519 -0.362252 -0.212511 2.199019 0.202073 1.431186 -0.000000 21 H 9.637688 9.442603 6.572995 0.103731 1.159107 0.83399281E+01 0.82889333E+02 1.833775 1.695700 -1.092263 2.363493 0.996510 3.601595 10.208526 0.476653 1.292906 -0.705766 0.040698 0.004445 -0.027274 0.049193 -0.006353 -0.017963 0.002570 0.000571 -0.000321 -0.018259 -0.001811 0.020070 1.910488 2.224276 0.319481 -0.481830 1.783284 -0.124572 1.723903 0.000000 22 H 7.981912 5.872924 9.246215 0.132822 1.178857 0.91225992E+01 0.91956470E+02 1.831920 1.756852 -0.763065 2.528846 0.999247 3.328326 9.246133 0.478916 1.268770 -0.715021 0.030574 -0.012096 0.021462 0.039265 -0.006180 0.010036 0.001743 0.009131 0.027072 -0.014112 -0.001576 0.015688 1.883664 2.010769 -0.306770 0.397939 1.827399 -0.310014 1.812825 -0.000001 23 H 6.447264 6.165650 9.121738 0.113456 1.157151 0.91445964E+01 0.92681743E+02 1.828771 1.772009 -0.899829 2.452349 0.997386 3.531541 9.994376 0.469329 1.287653 -0.708941 -0.030190 0.000961 0.012490 0.032686 0.000804 -0.004172 0.007206 0.009475 0.005555 -0.010620 0.002083 0.008537 1.867802 2.150867 0.195374 -0.340042 1.760066 -0.139870 1.692473 -0.000001 24 H 6.075664 6.668718 6.532008 0.074639 1.211713 0.99409837E+01 0.10300861E+03 1.872753 1.835427 -1.061396 2.351506 0.995709 3.868555 11.115744 0.465142 1.270797 -0.710383 -0.004197 0.039716 -0.009326 0.041011 -0.006864 0.002317 -0.005456 -0.012273 0.011124 -0.011062 -0.000669 0.011731 1.912123 1.679210 0.030452 0.094276 2.477860 -0.033083 1.579300 -0.000000 25 H 7.281825 5.627525 4.822726 0.153362 0.948071 0.68181387E+01 0.64308600E+02 1.604987 1.532266 -0.730298 2.540067 0.999800 3.253999 8.927156 0.502886 1.291320 -0.707380 0.006959 0.007541 -0.003075 0.010712 0.002612 -0.000678 0.004901 -0.002227 -0.000533 -0.005577 -0.000250 0.005827 1.653743 1.998702 0.350168 -0.316560 1.458108 -0.200291 1.504418 -0.000000 26 H 5.760522 5.351451 4.563146 0.176901 0.995157 0.72362428E+01 0.69667053E+02 1.696034 1.607912 -1.134049 2.368342 0.997168 3.324049 9.384672 0.474842 1.339809 -0.696950 -0.016193 0.002643 -0.011002 0.019754 -0.000596 0.004242 0.004242 0.003344 0.002991 -0.006394 0.000161 0.006233 1.740756 1.999559 -0.163351 0.467331 1.379340 -0.205810 1.843370 -0.000000 27 H 6.664886 4.234886 5.188567 0.158404 1.146503 0.91159417E+01 0.92722771E+02 1.846079 1.792411 -1.138629 2.347245 0.997866 3.517302 10.115138 0.455634 1.321616 -0.701274 -0.000635 -0.013728 0.000654 0.013759 0.001368 -0.001202 0.002563 0.003520 0.016710 -0.005717 -0.000567 0.006285 1.862233 1.576051 -0.151257 -0.001568 2.449950 -0.147726 1.560698 0.000000 28 H 8.015787 5.347069 7.048133 0.260105 0.624784 0.42540935E+01 0.36882893E+02 1.375134 1.338104 -1.284671 2.342733 0.996250 3.174740 9.321757 0.447594 1.578353 -0.650476 0.024407 0.004617 -0.020162 0.031993 0.003555 -0.002140 0.006468 0.005304 0.038079 -0.012586 -0.001960 0.014546 1.422042 1.760187 -0.074861 -0.094884 1.244209 0.003307 1.261729 -0.000000 29 H 3.164043 10.965830 1.593913 0.095046 1.245015 0.87988489E+01 0.88055549E+02 1.885438 1.712859 -0.959973 2.416520 0.998384 3.525780 9.817587 0.489471 1.250399 -0.716328 -0.030486 0.000395 -0.034983 0.046404 -0.011570 0.012477 0.000549 0.008008 0.004686 -0.016938 -0.001150 0.018089 2.010807 1.933104 0.138138 0.542227 1.547474 0.337156 2.551843 -0.000000 30 H 2.708268 12.600362 3.110408 0.136531 1.077566 0.79058448E+01 0.76058622E+02 1.643159 1.577560 -0.806417 2.511563 0.999793 3.073877 8.051340 0.539325 1.180470 -0.735989 -0.027000 0.022558 -0.007083 0.035889 -0.011232 0.009245 0.005745 -0.000593 0.006252 -0.017969 0.006574 0.011395 1.643211 1.786581 -0.364040 0.100207 1.664078 0.050785 1.478974 -0.000002 31 H 5.745740 11.245409 5.360102 0.133624 0.968145 0.68796764E+01 0.66201394E+02 1.722486 1.614306 -1.281612 2.287077 0.994100 3.674143 10.789915 0.448097 1.420480 -0.678551 0.021985 0.002128 0.027062 0.034932 -0.010516 0.005401 0.002897 -0.003833 0.013279 -0.014785 0.005787 0.008998 1.795270 1.766518 -0.003128 0.417411 1.444887 0.230239 2.174404 -0.000000 32 H 6.215887 9.735329 3.716095 0.101984 1.163353 0.83746633E+01 0.83316628E+02 1.837844 1.698891 -1.087349 2.364596 0.996575 3.608899 10.232479 0.476373 1.292394 -0.705874 0.041489 -0.026245 0.009577 0.050018 -0.012121 0.014680 -0.001536 0.002504 0.005656 -0.018114 -0.002030 0.020144 1.915027 2.230342 -0.579653 -0.035854 1.850982 0.088254 1.663758 -0.000000 33 H 4.560110 13.835245 5.470917 0.132276 1.183563 0.91656426E+01 0.92487410E+02 1.835629 1.760010 -0.763042 2.527803 0.999220 3.334140 9.263310 0.478947 1.267356 -0.715311 0.030767 0.024873 -0.000069 0.039564 0.011761 0.000166 -0.008748 -0.002797 -0.008967 -0.014040 -0.001681 0.015721 1.887661 2.015227 0.500249 0.066930 2.089822 0.161946 1.557933 -0.000001 34 H 3.025462 13.581082 5.279648 0.113007 1.156480 0.91341287E+01 0.92523990E+02 1.825815 1.769165 -0.889457 2.455809 0.997595 3.529724 9.977582 0.470563 1.284993 -0.709500 -0.030243 0.010584 -0.007100 0.032819 -0.003812 0.001355 -0.006776 0.010213 0.006853 -0.010506 0.002174 0.008332 1.864709 2.147887 -0.391483 0.001054 1.827092 0.098821 1.619149 -0.000001 35 H 2.653862 11.086776 6.138843 0.074702 1.214579 0.99701555E+01 0.10339367E+03 1.876157 1.838407 -1.062122 2.350981 0.995675 3.873518 11.136952 0.464624 1.271197 -0.710278 -0.003861 -0.028261 -0.029800 0.041251 0.005620 0.004778 0.002723 -0.016440 -0.002029 -0.011084 -0.000590 0.011674 1.915767 1.681694 0.066601 -0.073705 1.835962 0.407426 2.229646 -0.000000 36 H 3.860023 10.127091 7.895184 0.153183 0.947058 0.68094242E+01 0.64207972E+02 1.604221 1.531607 -0.730871 2.540102 0.999810 3.252302 8.922173 0.502820 1.291860 -0.707283 0.006938 -0.006131 -0.004991 0.010519 -0.002132 -0.001951 -0.001789 0.002589 0.015402 -0.005655 -0.000175 0.005830 1.652919 1.997714 -0.448724 -0.144857 1.665310 0.079995 1.295734 -0.000000 37 H 2.338721 10.040325 8.264061 0.176666 0.995772 0.72430968E+01 0.69760529E+02 1.697897 1.609609 -1.138464 2.366871 0.997230 3.326451 9.398137 0.474103 1.341368 -0.696638 -0.016487 -0.010894 0.003616 0.020089 0.003913 -0.001598 -0.003502 0.004182 0.006708 -0.006199 0.000030 0.006169 1.742712 2.001847 0.487087 -0.092307 1.907883 -0.098193 1.318406 -0.000000 38 H 3.243085 11.140238 8.918324 0.158687 1.145776 0.91102850E+01 0.92665713E+02 1.846677 1.792975 -1.141226 2.346367 0.997810 3.516655 10.118602 0.455063 1.323268 -0.700942 -0.000606 0.007378 0.011409 0.013601 -0.001892 -0.000569 -0.005734 -0.001561 0.000448 -0.005906 -0.000400 0.006307 1.862857 1.576720 0.074372 0.131920 1.911577 0.459001 2.100276 0.000000 39 H 4.593985 12.194577 7.025362 0.260626 0.624205 0.42462155E+01 0.36769664E+02 1.370019 1.333458 -1.261204 2.352603 0.996530 3.163414 9.259886 0.450433 1.570320 -0.651800 0.024771 -0.019841 0.006112 0.032321 -0.003945 -0.002125 -0.012702 -0.005880 0.006637 -0.012806 -0.002007 0.014813 1.416523 1.751808 -0.044100 0.111306 1.250393 -0.009181 1.247368 -0.000000 40 H 4.874943 4.102545 10.293643 0.095430 1.244775 0.87945207E+01 0.87971562E+02 1.882161 1.710091 -0.951630 2.419431 0.998436 3.523834 9.799037 0.491042 1.246974 -0.717062 -0.030386 0.030268 -0.016997 0.046134 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0.996695 3.595816 10.181338 0.477654 1.291533 -0.706071 0.041111 -0.021669 -0.017658 0.049714 -0.018476 -0.003289 -0.001139 -0.001944 -0.007358 -0.017927 -0.001895 0.019822 1.905421 2.217673 -0.256274 -0.515149 1.627140 0.036267 1.871449 0.000000 44 H 6.271011 2.179669 14.717132 0.134231 1.179577 0.91323359E+01 0.92116289E+02 1.836114 1.760575 -0.770705 2.526687 0.999161 3.327681 9.259620 0.477082 1.272794 -0.714167 0.030228 0.012026 0.021075 0.038762 0.005656 0.010244 0.006932 -0.006136 -0.018248 -0.014019 -0.001636 0.015655 1.888161 2.015669 0.192079 0.466598 1.551181 0.149258 2.097632 -0.000001 45 H 4.736363 2.218232 14.401386 0.112818 1.157000 0.91415154E+01 0.92630637E+02 1.827540 1.770823 -0.894787 2.454118 0.997458 3.531931 9.990153 0.469901 1.286362 -0.709211 -0.030416 0.011311 0.005679 0.032944 -0.003131 -0.002859 -0.000135 -0.002518 -0.030191 -0.010665 0.002133 0.008532 1.866518 2.149730 -0.196735 -0.338815 1.587101 0.040585 1.862724 -0.000001 46 H 4.364763 0.226994 12.670851 0.075220 1.209033 0.99088242E+01 0.10254938E+03 1.866585 1.829716 -1.046241 2.357542 0.995926 3.860079 11.069465 0.467109 1.267000 -0.711211 -0.003913 0.011468 -0.039502 0.041319 -0.001214 0.007354 0.002662 -0.007375 0.025352 -0.011150 -0.000472 0.011622 1.905637 1.674062 0.096340 0.020690 1.769737 -0.370367 2.273111 -0.000000 47 H 5.570924 -1.773884 12.717910 0.153513 0.945262 0.67976670E+01 0.64122221E+02 1.608135 1.535029 -0.747566 2.534353 0.999711 3.254576 8.954220 0.499520 1.299884 -0.705608 0.006714 0.001258 -0.007841 0.010399 0.000650 -0.002661 -0.003025 -0.005569 -0.009121 -0.005442 -0.000300 0.005743 1.657163 2.003729 -0.099392 -0.462997 1.321618 0.120583 1.646141 -0.000000 48 H 4.049621 -2.136724 12.827206 0.176522 0.998446 0.72684736E+01 0.70084736E+02 1.702909 1.613970 -1.152932 2.360376 0.997059 3.331916 9.427092 0.472658 1.343937 -0.696120 -0.016138 -0.007703 -0.007836 0.019523 0.003834 0.002509 -0.000564 -0.003190 -0.015735 -0.006475 -0.000375 0.006850 1.748049 2.008574 0.325244 0.377436 1.555296 0.305894 1.680276 -0.000000 49 H 4.953986 -2.153376 14.106891 0.157709 1.145437 0.91011256E+01 0.92497623E+02 1.841581 1.788180 -1.127570 2.351207 0.997960 3.516022 10.094263 0.457416 1.317525 -0.702097 -0.000758 -0.006350 0.012616 0.014144 -0.000476 -0.001595 0.002983 -0.006481 -0.012822 -0.005570 -0.000765 0.006335 1.857691 1.572585 -0.076654 0.129919 1.650873 -0.309977 2.349616 0.000000 50 H 6.304886 0.013146 14.073495 0.262274 0.624452 0.42524323E+01 0.36874294E+02 1.375689 1.338609 -1.293911 2.339316 0.996170 3.176395 9.335125 0.447011 1.580162 -0.650124 0.024037 -0.014771 -0.014196 0.031583 -0.000125 -0.004144 0.006071 -0.016601 -0.027141 -0.012455 -0.002017 0.014472 1.422674 1.761061 -0.119607 0.017466 1.260741 0.005950 1.246221 -0.000000 51 H 1.453244 -1.900966 6.480396 0.095333 1.247799 0.88202247E+01 0.88322949E+02 1.888235 1.714872 -0.961896 2.415884 0.998364 3.528065 9.826895 0.489212 1.250303 -0.716342 -0.030351 -0.030018 -0.018312 0.046450 0.004897 0.016099 0.002153 0.003162 -0.011838 -0.016839 -0.001032 0.017870 2.014102 1.936057 0.540689 0.152160 2.597866 0.267388 1.508382 -0.000000 52 H 0.997469 0.229623 5.823096 0.137172 1.074082 0.78729359E+01 0.75638702E+02 1.636423 1.571660 -0.795262 2.515918 0.999778 3.072590 8.034018 0.541860 1.176553 -0.736838 -0.027110 0.004765 -0.022981 0.035858 0.002343 0.014476 -0.001817 -0.007443 -0.014217 -0.017973 0.006388 0.011586 1.636362 1.778381 -0.094361 0.362393 1.563379 -0.104681 1.567326 -0.000002 53 H 4.034942 1.500440 8.121367 0.131981 0.974158 0.69289078E+01 0.66774805E+02 1.727261 1.618185 -1.276549 2.287867 0.994095 3.683726 10.815928 0.448472 1.417173 -0.679142 0.022228 0.025007 0.011722 0.035452 -0.000449 0.012184 0.000704 -0.009683 -0.004732 -0.015093 0.005649 0.009444 1.800575 1.771519 0.362252 0.212511 2.199019 0.202073 1.431186 -0.000000 54 H 4.505088 -0.678353 8.607131 0.103731 1.159107 0.83399239E+01 0.82889288E+02 1.833775 1.695700 -1.092263 2.363493 0.996510 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0.390984 -1.102415 -0.020384 0.129191 -0.034479 0.135257 0.025678 0.019012 0.017549 0.098586 0.012123 -0.060225 -0.002299 0.062524 10.665824 10.144097 0.063728 2.628246 15.549839 0.419980 6.303537 0.000001 137 N 8.928979 -3.825595 8.344515 -0.347207 32.433265 0.53273233E+03 0.13170872E+05 9.069186 7.844034 -0.721792 1.782167 0.998027 30.367702 89.382984 0.572004 0.433113 -1.054314 -0.056613 0.046913 0.116860 0.138066 -0.038679 0.007381 -0.101621 0.030821 0.054599 -0.112613 0.002902 0.109711 10.374671 11.854417 -1.996316 1.803752 9.090940 0.448600 10.178656 0.000001 138 N 9.864139 -1.431202 12.692103 -0.208030 35.885849 0.49506791E+03 0.11790108E+05 9.064302 7.182877 0.061464 2.059634 0.998517 27.042905 73.398385 0.658097 0.390808 -1.102607 -0.021793 -0.095325 -0.094136 0.135733 0.003390 -0.032778 -0.032438 0.071413 -0.066462 -0.060092 -0.002710 0.062801 10.654449 10.136617 2.242574 -1.369483 8.242233 3.786625 13.584498 0.000001 139 Cl -0.030796 2.110081 13.214907 -0.572992 128.911246 0.39255298E+04 0.14951252E+06 17.108674 16.837483 1.623150 2.125741 0.999724 76.656617 224.871885 0.593799 0.270824 -1.268007 -0.009575 0.137066 -0.074344 0.156224 -0.023383 -0.010909 -0.124402 -0.146981 -0.081537 -0.115585 -0.052101 0.167686 17.488780 15.863995 -0.532711 0.736721 17.376896 -6.141021 19.225448 -0.000004 140 Cl 6.812705 1.625155 6.745289 -0.572830 128.900962 0.39250853E+04 0.14949162E+06 17.108189 16.836783 1.624658 2.126095 0.999734 76.651238 224.854421 0.593797 0.270832 -1.267995 -0.009557 -0.132836 -0.081257 0.156011 0.002168 0.025830 0.112007 -0.169118 -0.147132 -0.115815 -0.052147 0.167961 17.488238 15.862145 0.903152 0.092720 24.081156 2.269567 12.521414 -0.000004 141 Cl 3.390904 -3.735236 10.400056 -0.572827 128.912071 0.39253605E+04 0.14950410E+06 17.109232 16.837179 1.624192 2.126028 0.999721 76.651482 224.853604 0.593803 0.270826 -1.268008 -0.009316 -0.004078 0.155709 0.156041 0.021268 -0.014723 0.012535 0.046484 0.500414 -0.115936 -0.052275 0.168211 17.490043 15.862781 -0.371767 -0.828923 13.446341 3.872301 23.161006 -0.000004 142 Cl 5.101804 6.654169 1.965219 -0.572992 128.911265 0.39255306E+04 0.14951256E+06 17.108676 16.837485 1.623149 2.125741 0.999724 76.656619 224.871900 0.593799 0.270824 -1.268007 -0.009575 -0.137066 0.074344 0.156224 0.023383 0.010909 -0.124402 -0.146981 -0.081537 -0.115585 -0.052101 0.167686 17.488782 15.863997 0.532712 -0.736721 17.376898 -6.141021 19.225450 -0.000004 143 Cl 1.680105 7.139095 8.434837 -0.572830 128.901032 0.39250881E+04 0.14949175E+06 17.108196 16.836790 1.624657 2.126095 0.999734 76.651249 224.854483 0.593797 0.270832 -1.267995 -0.009556 0.132836 0.081257 0.156011 -0.002168 -0.025830 0.112007 -0.169118 -0.147134 -0.115815 -0.052147 0.167962 17.488246 15.862152 -0.903153 -0.092720 24.081168 2.269569 12.521419 -0.000004 144 Cl 8.523504 12.499486 4.780070 -0.572827 128.912076 0.39253608E+04 0.14950412E+06 17.109233 16.837180 1.624193 2.126029 0.999721 76.651479 224.853601 0.593803 0.270826 -1.268008 -0.009317 0.004078 -0.155709 0.156041 -0.021268 0.014723 0.012535 0.046485 0.500414 -0.115936 -0.052275 0.168211 17.490044 15.862782 0.371767 0.828923 13.446342 3.872302 23.161007 -0.000004 145 O 7.226701 9.078887 1.577215 -0.567249 45.248761 0.59082032E+03 0.14539896E+05 10.154942 7.547109 0.203680 2.112758 0.996745 27.970385 74.354291 0.688435 0.361524 -1.137161 -0.005858 -0.005692 -0.029613 0.030718 0.009925 -0.061915 0.002251 0.027621 -0.133321 -0.078566 0.007984 0.070581 12.845648 22.129576 -2.040844 -5.192164 5.884231 1.241890 10.523137 0.000000 146 O 8.308653 -0.020158 14.832501 -0.547412 38.965928 0.58005387E+03 0.14202718E+05 9.180436 7.507491 0.159778 2.120645 0.992703 27.277354 72.216363 0.686516 0.364378 -1.135466 -0.002687 0.018460 0.015486 0.024245 -0.004295 -0.024921 0.004115 -0.063028 0.074470 -0.052121 0.017441 0.034680 11.020413 11.442084 -1.261540 -0.708324 5.542324 1.290731 16.076833 0.000001 147 O 3.805002 5.590715 6.528972 -0.567682 45.207707 0.59035882E+03 0.14524772E+05 10.146096 7.542226 0.204162 2.112902 0.996797 27.965883 74.317163 0.688967 0.361339 -1.137380 -0.006091 -0.021855 0.020117 0.030322 -0.058375 0.023407 0.021832 0.069882 -0.007186 -0.079093 0.008471 0.070621 12.831989 22.101913 -3.471690 4.359092 8.281073 -2.627011 8.112981 0.000000 148 O 4.886954 4.091152 7.781333 -0.548489 38.950518 0.57982945E+03 0.14194589E+05 9.174247 7.503194 0.163728 2.121842 0.992999 27.278851 72.192685 0.687164 0.364102 -1.135782 -0.003123 0.003510 -0.023275 0.023745 -0.018935 0.016913 -0.004149 -0.064268 0.074794 -0.052782 0.017959 0.034823 11.011834 11.430957 0.018461 1.444776 12.318222 -5.202545 9.286324 0.000001 149 O 0.383200 11.623148 7.073939 -0.567120 45.182147 0.58996997E+03 0.14512800E+05 10.141833 7.539542 0.203520 2.112725 0.996747 27.958805 74.291962 0.689118 0.361319 -1.137396 -0.005403 0.028756 0.010003 0.030921 0.049203 0.040154 -0.023548 0.065025 -0.019060 -0.078907 0.007747 0.071160 12.825602 22.089670 5.508241 0.826507 10.425668 1.385262 5.961467 0.000000 150 O 1.465152 -4.070994 7.746418 -0.546712 38.866468 0.57834273E+03 0.14148468E+05 9.159232 7.492251 0.168471 2.123743 0.992957 27.249948 72.080759 0.687878 0.363974 -1.135933 -0.003367 -0.022863 0.007928 0.024432 0.023790 0.008167 0.000088 -0.070864 0.050386 -0.051959 0.017324 0.034635 10.991999 11.406152 1.240787 -0.735875 14.526723 3.906144 7.043123 0.000001 151 O 2.094101 -0.314637 13.602911 -0.567249 45.248752 0.59082019E+03 0.14539892E+05 10.154941 7.547108 0.203681 2.112758 0.996745 27.970383 74.354281 0.688435 0.361524 -1.137161 -0.005858 0.005692 0.029612 0.030718 -0.009926 0.061915 0.002251 0.027621 -0.133321 -0.078566 0.007984 0.070581 12.845646 22.129571 2.040843 5.192163 5.884230 1.241889 10.523135 0.000000 152 O 3.176053 8.784408 0.347625 -0.547412 38.965927 0.58005386E+03 0.14202717E+05 9.180436 7.507491 0.159778 2.120645 0.992703 27.277354 72.216362 0.686516 0.364378 -1.135466 -0.002687 -0.018460 -0.015486 0.024245 0.004295 0.024921 0.004115 -0.063028 0.074470 -0.052121 0.017441 0.034680 11.020413 11.442084 1.261540 0.708324 5.542323 1.290731 16.076832 0.000001 153 O 8.937602 3.173535 8.651154 -0.567682 45.207711 0.59035887E+03 0.14524774E+05 10.146097 7.542227 0.204162 2.112902 0.996797 27.965884 74.317168 0.688967 0.361339 -1.137380 -0.006091 0.021855 -0.020117 0.030322 0.058376 -0.023407 0.021832 0.069882 -0.007186 -0.079093 0.008471 0.070621 12.831990 22.101915 3.471690 -4.359092 8.281073 -2.627011 8.112982 0.000000 154 O 10.019554 4.673098 7.398793 -0.548489 38.950519 0.57982946E+03 0.14194589E+05 9.174248 7.503195 0.163728 2.121842 0.992999 27.278851 72.192687 0.687164 0.364102 -1.135782 -0.003123 -0.003510 0.023275 0.023745 0.018935 -0.016913 -0.004149 -0.064268 0.074794 -0.052782 0.017959 0.034823 11.011835 11.430957 -0.018461 -1.444776 12.318222 -5.202545 9.286324 0.000001 155 O 5.515800 -2.858898 8.106187 -0.567120 45.182142 0.58996990E+03 0.14512798E+05 10.141832 7.539542 0.203520 2.112725 0.996747 27.958804 74.291956 0.689118 0.361319 -1.137396 -0.005403 -0.028756 -0.010003 0.030921 -0.049203 -0.040154 -0.023548 0.065025 -0.019060 -0.078907 0.007747 0.071160 12.825600 22.089667 -5.508241 -0.826507 10.425667 1.385262 5.961467 0.000000 156 O 6.597752 12.835244 7.433708 -0.546712 38.866464 0.57834268E+03 0.14148466E+05 9.159232 7.492251 0.168472 2.123743 0.992957 27.249947 72.080754 0.687878 0.363974 -1.135933 -0.003367 0.022863 -0.007928 0.024432 -0.023790 -0.008167 0.000088 -0.070864 0.050386 -0.051959 0.017324 0.034635 10.991998 11.406151 -1.240787 0.735875 14.526722 3.906144 7.043123 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000020 The total net atomic charge of the unit cell is -0.000010 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= 219940 The rms potential error without charges in kcal/mol is= 4.95647 The rms potential error with partial charges in kcal/mol is= 0.64031 The RRMSE value at monopole order= 0.12919 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.63477 The RRMSE value at monopole order with cloud penetration is= 0.12807 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.21599 The RRMSE value at dipole order= 0.04358 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.21379 The RRMSE value at dipole order with cloud penetration= 0.04313 ****************************************************** 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.