172 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.331100 0.000000 0.000000 }, { -6.665643 11.716983 0.000000 }, { 0.000000 -3.921275 16.834951 }] Zn 2.474072 4.862905 4.331633 0.882661 Zn 4.191385 2.932803 12.503318 0.882656 Zn 9.139622 4.893441 4.085843 0.882623 Zn -2.474165 2.902267 12.749108 0.882626 H 0.779799 8.371829 2.057231 0.122099 H 1.790282 10.312789 1.380466 0.107318 H 5.052407 9.311433 3.425913 0.134173 H 0.061287 3.150870 5.708732 0.106117 H -0.178700 6.010085 8.363604 0.117300 H 1.585003 6.527860 6.804687 0.106653 H -1.609099 2.690653 7.533641 0.113452 H -1.203842 3.387347 8.878753 0.123703 H -2.695605 5.161393 8.355186 0.100655 H -3.158185 4.357220 7.089198 0.096844 H 6.080290 2.179355 4.215472 0.136533 H 6.593554 0.388294 2.870359 0.122730 H 3.136800 0.773196 0.976427 0.117105 H 5.885658 -0.576121 14.777720 0.122098 H 4.875175 -2.517081 15.454485 0.107318 H 1.613050 -1.515725 13.409038 0.134173 H 6.604170 4.644838 11.126219 0.106117 H 6.844157 1.785623 8.471347 0.117300 H 5.080454 1.267848 10.030264 0.106653 H 8.274556 5.105055 9.301310 0.113453 H 7.869299 4.408361 7.956198 0.123704 H 9.361062 2.634315 8.479765 0.100655 H 9.823642 3.438488 9.745753 0.096844 H 0.585167 5.616353 12.619479 0.136534 H 0.071903 7.407414 13.964592 0.122730 H 3.528657 7.022512 15.858524 0.117105 H 6.726816 6.605476 2.708744 0.106096 H 6.486883 3.746260 0.053872 0.117307 H 8.250589 3.228486 1.612788 0.106699 H 5.056429 7.065693 0.883835 0.113441 H 5.461702 2.447724 16.373673 0.123700 H 3.969965 4.594952 0.062289 0.100660 H 3.507367 5.399126 1.328278 0.096845 H -0.585303 7.576991 4.202004 0.136552 H -0.072073 9.368051 5.547116 0.122762 H -3.528827 8.983149 7.441048 0.117107 H 7.445397 1.384516 6.360244 0.122111 H 8.455908 -0.556444 7.037010 0.107313 H 11.718024 0.444912 4.991563 0.134165 H -0.061359 1.190232 14.126207 0.106096 H 0.178574 4.049448 16.781079 0.117307 H -1.585132 4.567222 15.222163 0.106699 H 1.609028 0.730015 15.951116 0.113440 H 1.203755 5.347984 0.461278 0.123700 H 2.695492 3.200756 16.772662 0.100660 H 3.158090 2.396582 15.506673 0.096845 H 7.250760 0.218717 12.632947 0.136550 H 6.737530 -1.572343 11.287835 0.122762 H 10.194284 -1.187441 9.393903 0.117107 H -0.779940 6.411192 10.474707 0.122110 H -1.790451 8.352152 9.797941 0.107313 H -5.052567 7.350796 11.843388 0.134164 C 3.609993 7.910506 3.558909 -0.143377 C 2.327544 7.561158 3.080796 0.343865 C 1.660983 8.531807 2.308072 -0.187633 C 2.256875 9.705281 1.909083 -0.140196 C 3.552655 9.975583 2.297971 0.123927 C 4.195219 9.102674 3.132984 -0.164192 C 4.337875 7.115693 4.580790 0.536737 C 0.230585 3.932579 6.181794 0.110111 C 0.083928 5.487398 7.639701 -0.128064 C 1.054432 5.765500 6.777751 -0.040041 C -1.493126 3.551606 7.966299 -0.089817 C -2.820909 4.269284 7.994918 -0.191257 C 3.359416 2.158579 2.444435 -0.134829 C 4.259259 2.614542 3.437697 0.340592 C 5.469729 1.910856 3.567326 -0.160251 C 5.781686 0.828172 2.762615 -0.142895 C 4.900506 0.408025 1.809757 0.126746 C 3.720699 1.060505 1.641408 -0.155171 C 1.996973 2.680000 2.259250 0.564180 C 3.055464 -0.114798 13.276042 -0.143375 C 4.337913 0.234550 13.754155 0.343865 C 5.004474 -0.736099 14.526879 -0.187632 C 4.408582 -1.909573 14.925868 -0.140196 C 3.112802 -2.179875 14.536980 0.123929 C 2.470238 -1.306966 13.701967 -0.164192 C 2.327582 0.680015 12.254161 0.536736 C 6.434872 3.863129 10.653157 0.110111 C 6.581529 2.308310 9.195250 -0.128064 C 5.611025 2.030208 10.057200 -0.040041 C 8.158583 4.244102 8.868652 -0.089817 C 9.486366 3.526424 8.840033 -0.191258 C 3.306041 5.637129 14.390516 -0.134829 C 2.406198 5.181166 13.397254 0.340590 C 1.195728 5.884852 13.267625 -0.160253 C 0.883771 6.967536 14.072336 -0.142894 C 1.764951 7.387683 15.025194 0.126746 C 2.944758 6.735203 15.193543 -0.155172 C 4.668484 5.115708 14.575701 0.564188 C 6.896128 5.823767 2.235681 0.110171 C 6.749501 4.268947 0.777775 -0.128002 C 7.720005 3.990846 1.639724 -0.040134 C 5.172417 6.204740 0.451177 -0.089758 C 3.844645 5.487062 0.422557 -0.191268 C -3.306184 7.597767 5.973041 -0.134834 C -2.406329 7.141804 4.979779 0.340589 C -1.195871 7.845490 4.850149 -0.160276 C -0.883933 8.928174 5.654860 -0.142918 C -1.765124 9.348320 6.607718 0.126750 C -2.944922 8.695841 6.776068 -0.155177 C -4.668619 7.076345 6.158225 0.564207 C 10.275588 1.845840 4.858567 -0.143362 C 8.993133 2.195187 5.336679 0.343835 C 8.326584 1.224539 6.109404 -0.187634 C 8.922493 0.051064 6.508392 -0.140216 C 10.218279 -0.219237 6.119505 0.123934 C 10.860832 0.653671 5.284491 -0.164173 C 11.003462 2.640652 3.836685 0.536719 C -0.230671 1.971941 14.599270 0.110171 C -0.084044 3.526761 16.057176 -0.128002 C -1.054548 3.804862 15.195227 -0.040134 C 1.493040 1.590968 16.383774 -0.089758 C 2.820812 2.308646 16.412394 -0.191269 C 9.971641 0.197941 10.861910 -0.134840 C 9.071786 0.653904 11.855172 0.340592 C 7.861328 -0.049782 11.984802 -0.160277 C 7.549390 -1.132466 11.180091 -0.142918 C 8.430581 -1.552612 10.227233 0.126749 C 9.610379 -0.900133 10.058883 -0.155176 C 11.334076 0.719363 10.676726 0.564203 C -3.610131 5.949868 11.976384 -0.143363 C -2.327676 5.600521 11.498272 0.343837 C -1.661127 6.571169 10.725547 -0.187634 C -2.257036 7.744644 10.326559 -0.140215 C -3.552822 8.014945 10.715446 0.123934 C -4.195375 7.142037 11.550460 -0.164172 C -4.338005 5.155056 12.998266 0.536723 Br 11.086141 -0.151743 1.735010 0.053518 Br -1.375188 10.589376 0.761445 -0.048608 Br -4.420684 7.947451 15.099941 0.053519 Br 8.040645 -2.793668 16.073506 -0.048608 Br 5.290439 -0.833031 7.656031 -0.048602 Br 4.420502 9.908088 6.682465 0.053498 Br 1.375018 8.628739 9.178920 -0.048603 Br 2.244955 -2.112380 10.152486 0.053498 N 1.163756 4.787826 5.860246 -0.257857 N -0.449306 4.302536 7.262598 0.085884 N 5.501701 3.007882 10.974705 -0.257855 N 7.114763 3.493172 9.572353 0.085884 N 7.829311 4.968519 2.557229 -0.257821 N 6.216247 5.453809 1.154878 0.085772 N -1.163854 2.827189 14.277722 -0.257822 N 0.449210 2.341899 15.680073 0.085772 O 5.549269 7.429363 4.826749 -0.425428 O 3.785307 6.176735 5.210417 -0.486198 O 1.741385 6.410548 3.294095 -0.446964 O 1.545174 3.622262 2.994769 -0.472649 O 1.214443 2.192251 1.427604 -0.421813 O 4.023156 3.622936 4.247458 -0.435665 O 1.116188 0.366345 12.008202 -0.425435 O 2.880150 1.618973 11.624534 -0.486195 O 4.924072 1.385160 13.540856 -0.446960 O 5.120283 4.173446 13.840182 -0.472652 O 5.451014 5.603457 15.407347 -0.421823 O 2.642301 4.172772 12.587493 -0.435663 O 8.210699 6.134084 5.422706 -0.472642 O 7.879940 7.564094 6.989872 -0.421823 O -2.642414 6.133410 4.170017 -0.435670 O -1.116238 2.326982 3.590727 -0.425425 O 10.450882 3.579610 3.207058 -0.486183 O 8.406956 3.345798 5.123381 -0.446937 O -1.545242 1.661624 11.412245 -0.472641 O -1.214483 0.231614 9.845079 -0.421809 O 9.307871 1.662298 12.664934 -0.435672 O 7.781695 5.468726 13.244224 -0.425430 O -3.785425 4.216098 13.627893 -0.486183 O -1.741499 4.449910 11.711570 -0.446940 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 2.474072 4.862905 4.331633 0.882661 95.780021 0.18451465E+04 0.58465450E+05 17.080054 14.061452 0.405347 1.988595 0.997313 46.181426 125.491241 0.481035 0.401847 -1.143464 0.023090 0.005129 -0.011987 0.026517 0.000353 0.088040 -0.010445 0.082535 -0.000700 -0.072184 -0.039109 0.111294 20.091058 19.002782 -1.916372 -6.054346 22.508407 2.680582 18.761984 0.116468 2 Zn 4.191385 2.932803 12.503318 0.882656 95.780437 0.18451557E+04 0.58465838E+05 17.080126 14.061508 0.405342 1.988592 0.997313 46.181500 125.491685 0.481033 0.401848 -1.143462 -0.023092 -0.005129 0.011986 0.026518 0.000353 0.088037 -0.010448 0.082540 -0.000695 -0.072183 -0.039111 0.111294 20.091148 19.002859 -1.916391 -6.054383 22.508517 2.680611 18.762067 0.116462 3 Zn 9.139622 4.893441 4.085843 0.882623 95.787735 0.18453251E+04 0.58472733E+05 17.081144 14.062288 0.405257 1.988545 0.997311 46.183283 125.499488 0.481011 0.401856 -1.143453 0.023124 -0.005120 0.011987 0.026544 -0.000330 -0.088037 -0.010470 0.082524 -0.000818 -0.072201 -0.039086 0.111288 20.092424 19.004085 1.916678 6.054940 22.509994 2.680803 18.763193 0.116468 4 Zn -2.474165 2.902267 12.749108 0.882626 95.787217 0.18453138E+04 0.58472277E+05 17.081080 14.062241 0.405257 1.988546 0.997311 46.183152 125.498965 0.481012 0.401856 -1.143454 -0.023123 0.005119 -0.011988 0.026544 -0.000331 -0.088037 -0.010468 0.082523 -0.000818 -0.072201 -0.039086 0.111288 20.092342 19.004014 1.916662 6.054911 22.509890 2.680782 18.763122 0.116465 5 H 0.779799 8.371829 2.057231 0.122099 1.068015 0.80068110E+01 0.79653640E+02 1.806163 1.715690 -1.292159 2.271400 0.993581 3.770865 11.089416 0.446592 1.378636 -0.686839 -0.031292 -0.008285 -0.006355 0.032988 0.009199 0.004429 -0.005011 0.005454 -0.017440 -0.012936 0.000416 0.012520 1.831553 2.237621 0.084602 0.208391 1.542415 0.021636 1.714623 -0.000048 6 H 1.790282 10.312789 1.380466 0.107318 1.133845 0.82627407E+01 0.83563692E+02 1.924033 1.773566 -1.592466 2.115065 0.990773 4.194329 12.790635 0.424239 1.427584 -0.675049 -0.013963 0.020265 -0.019725 0.031539 0.000454 0.002229 -0.002847 -0.002990 0.006334 -0.004050 -0.000535 0.004586 2.006814 1.823635 -0.414057 0.302929 2.195676 -0.480299 2.001132 -0.000681 7 H 5.052407 9.311433 3.425913 0.134173 1.332479 0.10592115E+02 0.11215356E+03 2.049987 1.944983 -1.426678 2.219709 0.992787 3.773749 11.169023 0.431912 1.339307 -0.697097 0.040097 0.009998 0.009690 0.042445 0.009123 0.000200 0.004288 0.022713 -0.034078 -0.014338 -0.005992 0.020330 2.071624 2.480962 0.187121 0.338852 1.939342 0.061553 1.794569 0.000474 8 H 0.061287 3.150870 5.708732 0.106117 1.210814 0.87817300E+01 0.87598580E+02 1.821327 1.692496 -1.091920 2.356237 0.997440 3.498255 9.637543 0.501976 1.223225 -0.722270 -0.003098 -0.041743 -0.032053 0.052720 0.005103 -0.014048 0.007824 -0.016884 -0.015153 -0.022061 0.007874 0.014187 1.845873 1.567812 0.256343 0.061686 2.164686 0.519775 1.805122 0.000149 9 H -0.178700 6.010085 8.363604 0.117300 1.037733 0.72104342E+01 0.69904442E+02 1.770348 1.626986 -1.178882 2.317314 0.995728 3.723710 10.824392 0.458908 1.376694 -0.686809 -0.006138 0.025762 0.028108 0.038619 0.010574 -0.010495 0.009690 -0.017770 -0.005626 -0.022211 0.005869 0.016342 1.834347 1.545408 -0.108125 -0.348670 1.702603 0.505106 2.255030 0.000110 10 H 1.585003 6.527860 6.804687 0.106653 1.202073 0.86943396E+01 0.88063799E+02 1.935860 1.777260 -1.242019 2.291199 0.994212 3.807710 11.203391 0.443863 1.362375 -0.690673 0.026447 0.034943 0.002097 0.043873 0.008597 -0.007699 0.007182 -0.012248 -0.004784 -0.016693 0.004450 0.012243 2.005155 2.054956 0.637755 -0.117912 2.345370 -0.012375 1.615137 0.000087 11 H -1.609099 2.690653 7.533641 0.113452 1.019568 0.79580510E+01 0.78249408E+02 1.697629 1.666616 -0.887388 2.456202 0.997294 3.539415 10.010669 0.475922 1.308867 -0.702913 -0.010106 -0.030675 -0.011305 0.034218 0.004044 -0.007823 0.005558 -0.004066 -0.019236 -0.013786 0.005962 0.007825 1.699261 1.499912 0.187542 0.022817 1.993024 0.300066 1.604847 0.000026 12 H -1.203842 3.387347 8.878753 0.123703 1.036900 0.79728502E+01 0.78301482E+02 1.712121 1.664942 -0.813349 2.499584 0.998692 3.446396 9.689179 0.478337 1.303814 -0.704760 0.007748 -0.006102 0.036719 0.038020 0.002212 0.004670 -0.003486 0.012914 0.006378 -0.009555 0.000843 0.008711 1.735139 1.521392 0.000414 0.154784 1.423985 -0.204020 2.260039 -0.000131 13 H -2.695605 5.161393 8.355186 0.100655 0.928573 0.72882947E+01 0.70574793E+02 1.624543 1.617859 -0.905325 2.431792 0.996336 3.722418 10.677913 0.469673 1.346750 -0.693281 0.001048 0.021566 0.014137 0.025808 -0.002244 -0.002384 0.004155 -0.000324 -0.023271 -0.009278 0.001710 0.007568 1.621656 1.469316 0.173713 0.012757 1.890258 0.246162 1.505394 0.000415 14 H -3.158185 4.357220 7.089198 0.096844 0.956160 0.74876873E+01 0.73307795E+02 1.678349 1.656280 -1.178112 2.307687 0.993021 3.900443 11.407804 0.455357 1.373888 -0.686902 -0.012072 -0.002712 -0.023505 0.026563 -0.001811 -0.000789 -0.000470 0.008045 0.018860 -0.007583 0.001180 0.006403 1.688075 1.541497 0.019831 0.237336 1.380734 -0.068705 2.141995 0.000029 15 H 6.080290 2.179355 4.215472 0.136533 0.946998 0.66746770E+01 0.63497735E+02 1.678450 1.575121 -1.089360 2.379586 0.996669 3.527023 10.168927 0.461902 1.393891 -0.684417 0.022503 0.012612 0.024724 0.035731 -0.007687 0.006423 0.008942 0.005044 0.000236 -0.015775 0.007720 0.008055 1.727736 1.905285 0.103663 0.534607 1.435163 0.144054 1.842760 0.000034 16 H 6.593554 0.388294 2.870359 0.122730 0.977039 0.68532822E+01 0.65327110E+02 1.686618 1.576589 -0.964960 2.432681 0.997856 3.479504 9.891995 0.472434 1.360097 -0.691808 0.035258 -0.016454 0.006525 0.039452 -0.006629 0.008454 0.004839 0.011953 -0.022898 -0.015041 0.000552 0.014489 1.744613 2.080833 -0.496345 0.125548 1.736835 -0.017405 1.416170 -0.000484 17 H 3.136800 0.773196 0.976427 0.117105 1.342494 0.10594982E+02 0.11341215E+03 2.112308 1.979066 -1.661057 2.082875 0.991618 4.269452 13.162241 0.412757 1.386283 -0.683677 -0.022425 -0.011803 -0.018612 0.031442 0.006781 -0.001735 -0.003050 -0.005976 -0.003784 -0.006789 -0.002423 0.009212 2.146323 2.139032 0.083384 0.452501 1.880376 0.309345 2.419562 0.001331 18 H 5.885658 -0.576121 14.777720 0.122098 1.068018 0.80068373E+01 0.79653965E+02 1.806166 1.715693 -1.292159 2.271399 0.993581 3.770871 11.089437 0.446591 1.378635 -0.686839 0.031292 0.008285 0.006355 0.032988 0.009199 0.004429 -0.005011 0.005455 -0.017439 -0.012936 0.000416 0.012520 1.831556 2.237625 0.084602 0.208392 1.542417 0.021636 1.714625 -0.000049 19 H 4.875175 -2.517081 15.454485 0.107318 1.133847 0.82627617E+01 0.83563954E+02 1.924035 1.773567 -1.592465 2.115065 0.990773 4.194333 12.790649 0.424239 1.427583 -0.675049 0.013963 -0.020265 0.019725 0.031539 0.000453 0.002229 -0.002847 -0.002989 0.006334 -0.004050 -0.000535 0.004586 2.006817 1.823637 -0.414059 0.302930 2.195679 -0.480300 2.001134 -0.000681 20 H 1.613050 -1.515725 13.409038 0.134173 1.332488 0.10592199E+02 0.11215464E+03 2.049991 1.944987 -1.426686 2.219704 0.992787 3.773762 11.169056 0.431913 1.339302 -0.697098 -0.040096 -0.009998 -0.009690 0.042445 0.009123 0.000200 0.004288 0.022713 -0.034078 -0.014339 -0.005992 0.020330 2.071629 2.480968 0.187122 0.338853 1.939346 0.061553 1.794572 0.000474 21 H 6.604170 4.644838 11.126219 0.106117 1.210818 0.87817685E+01 0.87599073E+02 1.821332 1.692500 -1.091923 2.356236 0.997440 3.498262 9.637573 0.501975 1.223226 -0.722270 0.003098 0.041743 0.032053 0.052720 0.005103 -0.014047 0.007824 -0.016883 -0.015152 -0.022061 0.007874 0.014187 1.845879 1.567816 0.256344 0.061687 2.164693 0.519778 1.805127 0.000150 22 H 6.844157 1.785623 8.471347 0.117300 1.037731 0.72104107E+01 0.69904153E+02 1.770345 1.626983 -1.178877 2.317317 0.995728 3.723703 10.824365 0.458908 1.376694 -0.686809 0.006138 -0.025762 -0.028108 0.038619 0.010574 -0.010495 0.009690 -0.017770 -0.005626 -0.022211 0.005869 0.016342 1.834344 1.545405 -0.108125 -0.348669 1.702600 0.505105 2.255026 0.000110 23 H 5.080454 1.267848 10.030264 0.106653 1.202072 0.86943307E+01 0.88063688E+02 1.935860 1.777259 -1.242017 2.291200 0.994212 3.807707 11.203381 0.443863 1.362375 -0.690673 -0.026447 -0.034943 -0.002097 0.043873 0.008597 -0.007698 0.007182 -0.012248 -0.004784 -0.016693 0.004450 0.012243 2.005154 2.054955 0.637755 -0.117912 2.345370 -0.012375 1.615137 0.000087 24 H 8.274556 5.105055 9.301310 0.113453 1.019565 0.79580209E+01 0.78249029E+02 1.697625 1.666612 -0.887382 2.456205 0.997294 3.539408 10.010640 0.475923 1.308866 -0.702913 0.010106 0.030675 0.011305 0.034218 0.004044 -0.007823 0.005558 -0.004066 -0.019236 -0.013786 0.005962 0.007825 1.699257 1.499908 0.187542 0.022817 1.993018 0.300065 1.604843 0.000027 25 H 7.869299 4.408361 7.956198 0.123704 1.036900 0.79728510E+01 0.78301490E+02 1.712121 1.664941 -0.813349 2.499585 0.998692 3.446396 9.689178 0.478337 1.303814 -0.704760 -0.007748 0.006102 -0.036719 0.038020 0.002212 0.004670 -0.003486 0.012914 0.006378 -0.009555 0.000844 0.008711 1.735138 1.521392 0.000414 0.154784 1.423985 -0.204020 2.260038 -0.000131 26 H 9.361062 2.634315 8.479765 0.100655 0.928573 0.72882965E+01 0.70574820E+02 1.624544 1.617860 -0.905326 2.431792 0.996336 3.722419 10.677919 0.469673 1.346750 -0.693281 -0.001048 -0.021566 -0.014136 0.025808 -0.002244 -0.002384 0.004155 -0.000324 -0.023271 -0.009278 0.001710 0.007568 1.621657 1.469317 0.173713 0.012757 1.890259 0.246162 1.505395 0.000414 27 H 9.823642 3.438488 9.745753 0.096844 0.956158 0.74876679E+01 0.73307558E+02 1.678347 1.656279 -1.178109 2.307688 0.993021 3.900437 11.407783 0.455357 1.373888 -0.686902 0.012072 0.002712 0.023505 0.026563 -0.001810 -0.000789 -0.000470 0.008045 0.018860 -0.007583 0.001180 0.006403 1.688073 1.541495 0.019831 0.237336 1.380733 -0.068705 2.141992 0.000029 28 H 0.585167 5.616353 12.619479 0.136534 0.946999 0.66746957E+01 0.63497992E+02 1.678456 1.575126 -1.089375 2.379579 0.996668 3.527033 10.168980 0.461899 1.393895 -0.684416 -0.022503 -0.012612 -0.024724 0.035731 -0.007687 0.006423 0.008942 0.005044 0.000235 -0.015775 0.007720 0.008055 1.727742 1.905293 0.103663 0.534610 1.435167 0.144055 1.842767 0.000034 29 H 0.071903 7.407414 13.964592 0.122730 0.977032 0.68532178E+01 0.65326348E+02 1.686611 1.576583 -0.964952 2.432686 0.997856 3.479489 9.891943 0.472435 1.360099 -0.691808 -0.035259 0.016454 -0.006526 0.039452 -0.006629 0.008454 0.004839 0.011953 -0.022898 -0.015041 0.000552 0.014489 1.744605 2.080822 -0.496340 0.125547 1.736828 -0.017405 1.416165 -0.000484 30 H 3.528657 7.022512 15.858524 0.117105 1.342509 0.10595136E+02 0.11341421E+03 2.112322 1.979079 -1.661072 2.082866 0.991618 4.269488 13.162378 0.412757 1.386281 -0.683677 0.022424 0.011804 0.018613 0.031442 0.006782 -0.001735 -0.003050 -0.005978 -0.003782 -0.006791 -0.002423 0.009213 2.146338 2.139046 0.083384 0.452503 1.880389 0.309348 2.419579 0.001331 31 H 6.726816 6.605476 2.708744 0.106096 1.210876 0.87822602E+01 0.87604755E+02 1.821348 1.692516 -1.091817 2.356271 0.997441 3.498326 9.637631 0.501989 1.223180 -0.722280 -0.003095 0.041755 0.032055 0.052732 -0.005107 0.014054 0.007821 -0.016874 -0.015147 -0.022066 0.007885 0.014181 1.845894 1.567833 -0.256351 -0.061692 2.164702 0.519785 1.805148 0.000149 32 H 6.486883 3.746260 0.053872 0.117307 1.037703 0.72101444E+01 0.69900698E+02 1.770290 1.626935 -1.178817 2.317335 0.995730 3.723606 10.823900 0.458924 1.376663 -0.686815 -0.006134 -0.025769 -0.028098 0.038616 -0.010576 0.010495 0.009687 -0.017767 -0.005633 -0.022211 0.005870 0.016341 1.834284 1.545349 0.108120 0.348645 1.702548 0.505089 2.254954 0.000110 33 H 8.250589 3.228486 1.612788 0.106699 1.201984 0.86936573E+01 0.88056279E+02 1.935876 1.777274 -1.242499 2.291026 0.994207 3.807626 11.203570 0.443824 1.362503 -0.690648 0.026430 -0.034928 -0.002089 0.043851 -0.008596 0.007701 0.007184 -0.012250 -0.004786 -0.016695 0.004452 0.012244 2.005172 2.054988 -0.637764 0.117913 2.345378 -0.012375 1.615151 0.000087 34 H 5.056429 7.065693 0.883835 0.113441 1.019620 0.79585632E+01 0.78255786E+02 1.697693 1.666674 -0.887353 2.456203 0.997292 3.539528 10.011109 0.475912 1.308874 -0.702912 -0.010110 0.030673 0.011303 0.034217 -0.004040 0.007824 0.005557 -0.004071 -0.019237 -0.013786 0.005962 0.007824 1.699327 1.499970 -0.187566 -0.022826 1.993106 0.300088 1.604903 0.000027 35 H 5.461702 2.447724 16.373673 0.123700 1.036999 0.79738380E+01 0.78314039E+02 1.712264 1.665070 -0.813483 2.499516 0.998690 3.446627 9.690179 0.478305 1.303854 -0.704751 0.007746 0.006100 -0.036716 0.038017 -0.002210 -0.004670 -0.003489 0.012912 0.006370 -0.009554 0.000844 0.008710 1.735288 1.521512 -0.000415 -0.154806 1.424087 -0.204051 2.260266 -0.000131 36 H 3.969965 4.594952 0.062289 0.100660 0.928543 0.72879495E+01 0.70570249E+02 1.624478 1.617797 -0.905251 2.431826 0.996340 3.722252 10.677165 0.469695 1.346709 -0.693290 0.001056 -0.021565 -0.014136 0.025807 0.002247 0.002387 0.004155 -0.000325 -0.023267 -0.009277 0.001707 0.007571 1.621591 1.469266 -0.173708 -0.012760 1.890176 0.246146 1.505332 0.000414 37 H 3.507367 5.399126 1.328278 0.096845 0.956175 0.74878388E+01 0.73309611E+02 1.678362 1.656292 -1.178156 2.307670 0.993021 3.900474 11.407901 0.455358 1.373880 -0.686904 -0.012078 0.002710 0.023504 0.026564 0.001807 0.000787 -0.000472 0.008039 0.018867 -0.007580 0.001176 0.006405 1.688088 1.541517 -0.019829 -0.237344 1.380741 -0.068712 2.142006 0.000029 38 H -0.585303 7.576991 4.202004 0.136552 0.947027 0.66749761E+01 0.63502006E+02 1.678562 1.575213 -1.089417 2.379565 0.996666 3.527190 10.169896 0.461858 1.393991 -0.684397 0.022507 -0.012618 -0.024718 0.035732 0.007684 -0.006420 0.008937 0.005042 0.000232 -0.015768 0.007716 0.008052 1.727856 1.905438 -0.103676 -0.534678 1.435242 0.144068 1.842890 0.000034 39 H -0.072073 9.368051 5.547116 0.122762 0.976930 0.68522570E+01 0.65314051E+02 1.686403 1.576404 -0.964783 2.432763 0.997861 3.479124 9.890248 0.472499 1.359980 -0.691832 0.035265 0.016442 -0.006522 0.039453 0.006625 -0.008451 0.004834 0.011949 -0.022892 -0.015033 0.000550 0.014484 1.744382 2.080523 0.496244 -0.125516 1.736615 -0.017398 1.416007 -0.000485 40 H -3.528827 8.983149 7.441048 0.117107 1.342546 0.10595477E+02 0.11341883E+03 2.112361 1.979111 -1.661086 2.082856 0.991617 4.269556 13.162662 0.412753 1.386280 -0.683677 -0.022423 0.011804 0.018611 0.031441 -0.006781 0.001734 -0.003047 -0.005975 -0.003779 -0.006789 -0.002420 0.009209 2.146379 2.139089 -0.083388 -0.452524 1.880421 0.309360 2.419626 0.001331 41 H 7.445397 1.384516 6.360244 0.122111 1.067930 0.80061045E+01 0.79645601E+02 1.806145 1.715677 -1.291989 2.271482 0.993582 3.770805 11.089508 0.446565 1.378735 -0.686820 -0.031292 0.008284 0.006352 0.032987 -0.009200 -0.004431 -0.005011 0.005446 -0.017441 -0.012936 0.000416 0.012520 1.831534 2.237583 -0.084591 -0.208386 1.542407 0.021634 1.714613 -0.000048 42 H 8.455908 -0.556444 7.037010 0.107313 1.133841 0.82627065E+01 0.83563162E+02 1.924020 1.773556 -1.592436 2.115077 0.990774 4.194311 12.790517 0.424243 1.427574 -0.675051 -0.013962 -0.020267 0.019729 0.031543 -0.000454 -0.002228 -0.002848 -0.002992 0.006327 -0.004050 -0.000534 0.004585 2.006801 1.823618 0.414046 -0.302921 2.195664 -0.480295 2.001122 -0.000681 43 H 11.718024 0.444912 4.991563 0.134165 1.332545 0.10592967E+02 0.11216724E+03 2.050254 1.945219 -1.426467 2.219809 0.992789 3.773962 11.170666 0.431824 1.339524 -0.697054 0.040099 -0.009995 -0.009693 0.042447 -0.009119 -0.000202 0.004287 0.022719 -0.034069 -0.014335 -0.005993 0.020329 2.071899 2.481331 -0.187163 -0.338930 1.939583 0.061562 1.794784 0.000475 44 H -0.061359 1.190232 14.126207 0.106096 1.210877 0.87822685E+01 0.87604863E+02 1.821349 1.692517 -1.091817 2.356270 0.997441 3.498328 9.637639 0.501989 1.223181 -0.722280 0.003095 -0.041755 -0.032055 0.052732 -0.005107 0.014054 0.007821 -0.016874 -0.015146 -0.022066 0.007885 0.014181 1.845895 1.567834 -0.256352 -0.061692 2.164703 0.519785 1.805149 0.000149 45 H 0.178574 4.049448 16.781079 0.117307 1.037704 0.72101480E+01 0.69900737E+02 1.770289 1.626935 -1.178817 2.317335 0.995730 3.723607 10.823901 0.458924 1.376662 -0.686815 0.006134 0.025769 0.028098 0.038616 -0.010576 0.010495 0.009687 -0.017767 -0.005633 -0.022211 0.005870 0.016341 1.834284 1.545349 0.108120 0.348645 1.702547 0.505089 2.254954 0.000110 46 H -1.585132 4.567222 15.222163 0.106699 1.201985 0.86936603E+01 0.88056306E+02 1.935875 1.777273 -1.242499 2.291026 0.994207 3.807626 11.203565 0.443825 1.362501 -0.690648 -0.026430 0.034928 0.002089 0.043851 -0.008596 0.007701 0.007184 -0.012250 -0.004786 -0.016695 0.004452 0.012244 2.005171 2.054987 -0.637764 0.117913 2.345377 -0.012375 1.615150 0.000087 47 H 1.609028 0.730015 15.951116 0.113440 1.019621 0.79585744E+01 0.78255925E+02 1.697694 1.666675 -0.887355 2.456202 0.997292 3.539530 10.011117 0.475911 1.308874 -0.702911 0.010110 -0.030672 -0.011303 0.034217 -0.004040 0.007824 0.005557 -0.004071 -0.019237 -0.013786 0.005962 0.007824 1.699328 1.499971 -0.187566 -0.022826 1.993108 0.300089 1.604905 0.000026 48 H 1.203755 5.347984 0.461278 0.123700 1.037000 0.79738471E+01 0.78314154E+02 1.712265 1.665072 -0.813484 2.499515 0.998690 3.446629 9.690188 0.478305 1.303855 -0.704751 -0.007746 -0.006100 0.036716 0.038017 -0.002210 -0.004670 -0.003489 0.012912 0.006371 -0.009554 0.000843 0.008711 1.735290 1.521513 -0.000415 -0.154806 1.424088 -0.204052 2.260268 -0.000131 49 H 2.695492 3.200756 16.772662 0.100660 0.928544 0.72879614E+01 0.70570397E+02 1.624479 1.617798 -0.905254 2.431824 0.996340 3.722257 10.677184 0.469695 1.346709 -0.693290 -0.001056 0.021565 0.014136 0.025807 0.002247 0.002387 0.004155 -0.000325 -0.023268 -0.009277 0.001707 0.007571 1.621592 1.469267 -0.173708 -0.012760 1.890177 0.246147 1.505333 0.000415 50 H 3.158090 2.396582 15.506673 0.096845 0.956174 0.74878194E+01 0.73309365E+02 1.678359 1.656290 -1.178150 2.307672 0.993021 3.900468 11.407875 0.455359 1.373879 -0.686904 0.012078 -0.002710 -0.023504 0.026564 0.001808 0.000787 -0.000472 0.008039 0.018867 -0.007580 0.001176 0.006405 1.688085 1.541514 -0.019829 -0.237343 1.380739 -0.068712 2.142002 0.000029 51 H 7.250760 0.218717 12.632947 0.136550 0.947029 0.66749879E+01 0.63502119E+02 1.678560 1.575212 -1.089406 2.379570 0.996667 3.527190 10.169882 0.461859 1.393987 -0.684398 -0.022507 0.012618 0.024718 0.035732 0.007684 -0.006420 0.008937 0.005042 0.000232 -0.015767 0.007715 0.008052 1.727855 1.905436 -0.103675 -0.534677 1.435241 0.144068 1.842888 0.000033 52 H 6.737530 -1.572343 11.287835 0.122762 0.976939 0.68523402E+01 0.65315042E+02 1.686413 1.576412 -0.964790 2.432757 0.997861 3.479144 9.890320 0.472498 1.359979 -0.691832 -0.035265 -0.016442 0.006522 0.039452 0.006625 -0.008451 0.004834 0.011949 -0.022892 -0.015034 0.000550 0.014484 1.744393 2.080539 0.496250 -0.125518 1.736626 -0.017399 1.416014 -0.000484 53 H 10.194284 -1.187441 9.393903 0.117107 1.342540 0.10595410E+02 0.11341791E+03 2.112354 1.979104 -1.661073 2.082863 0.991617 4.269538 13.162588 0.412754 1.386279 -0.683677 0.022424 -0.011804 -0.018611 0.031441 -0.006780 0.001733 -0.003046 -0.005973 -0.003781 -0.006788 -0.002420 0.009208 2.146372 2.139082 -0.083389 -0.452523 1.880414 0.309359 2.419619 0.001330 54 H -0.779940 6.411192 10.474707 0.122110 1.067929 0.80060940E+01 0.79645464E+02 1.806144 1.715675 -1.291986 2.271483 0.993582 3.770803 11.089497 0.446565 1.378735 -0.686820 0.031292 -0.008284 -0.006352 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1.943427 0.999201 29.774453 86.875491 0.590341 0.420912 -1.064227 0.016154 0.042847 -0.015017 0.048190 -0.002646 -0.032706 0.005604 -0.018476 -0.019555 -0.039044 0.010466 0.028578 11.261662 11.151927 0.331551 3.237435 13.017203 -3.992530 9.615855 0.077219 58 C 2.327544 7.561158 3.080796 0.343865 26.452704 0.32552086E+03 0.71535657E+04 7.969869 6.253348 0.096902 2.066991 0.999515 24.293068 68.600201 0.618707 0.450482 -1.038436 -0.039536 -0.046175 0.007380 0.061234 0.007936 -0.035512 0.014274 0.000974 0.079018 -0.041133 -0.007353 0.048486 8.902115 8.625472 0.836928 1.521795 11.316634 -2.745984 6.764240 0.039010 59 C 1.660983 8.531807 2.308072 -0.187633 33.517965 0.47017086E+03 0.11323592E+05 9.118048 7.301908 -0.029814 1.963862 0.998685 30.381690 89.723882 0.598039 0.425254 -1.053833 0.011395 0.020572 -0.003292 0.023746 0.024322 -0.015994 0.027155 0.007129 0.010446 -0.045952 0.018195 0.027757 10.060625 9.409280 0.187157 1.435740 12.666479 -3.739436 8.106115 0.077138 60 C 2.256875 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26.232038 67.882295 0.723174 0.358610 -1.141676 0.028114 -0.057669 -0.000223 0.064157 -0.034819 0.044611 -0.010652 -0.136008 -0.018169 -0.093126 0.008305 0.084821 9.232505 6.800768 -1.944725 1.025005 13.835649 -2.806345 7.061099 0.197741 167 O -1.545242 1.661624 11.412245 -0.472641 36.910184 0.54410207E+03 0.13125307E+05 8.871568 7.279407 0.178202 2.119216 0.996272 26.986436 71.168339 0.695239 0.365210 -1.133584 0.030271 -0.042355 -0.020279 0.055871 -0.003340 0.008437 0.042984 -0.076967 0.025660 -0.046189 -0.020099 0.066289 9.947170 8.272679 1.964194 2.213768 11.743289 4.685306 9.825542 0.177771 168 O -1.214483 0.231614 9.845079 -0.421809 28.178261 0.43083549E+03 0.98042752E+04 7.316630 6.441233 0.680082 2.283886 0.999165 26.004288 66.616180 0.745323 0.361125 -1.136731 -0.004440 0.011716 0.057738 0.059082 -0.019600 -0.000981 0.003637 -0.017671 0.043989 -0.028862 0.010835 0.018027 7.630207 8.763293 -1.400848 -1.898542 6.251044 1.627741 7.876284 0.217645 169 O 9.307871 1.662298 12.664934 -0.435672 32.410341 0.45837116E+03 0.10566140E+05 8.052132 6.575257 0.604485 2.263612 0.999249 25.979376 66.414878 0.751221 0.353704 -1.145628 -0.017506 -0.054741 -0.036475 0.068069 0.016699 0.054778 0.037102 -0.088249 -0.047025 -0.082690 0.000613 0.082077 9.088349 7.654766 3.686939 1.560289 12.077221 3.964216 7.533061 0.223384 170 O 7.781695 5.468726 13.244224 -0.425430 33.169219 0.49060446E+03 0.11505901E+05 8.233587 6.895956 0.532154 2.240973 0.997029 26.182020 67.569230 0.718502 0.363487 -1.137548 0.013901 -0.022756 0.020171 0.033436 -0.016274 0.013505 0.012082 0.057283 -0.050893 -0.036796 -0.006380 0.043176 9.136278 14.571794 -0.126539 -2.766456 6.289051 0.271854 6.547990 0.218156 171 O -3.785425 4.216098 13.627893 -0.486183 33.504763 0.50463971E+03 0.11993456E+05 8.361570 7.051758 0.107527 2.098399 0.995622 27.091637 71.833076 0.697427 0.369526 -1.125821 -0.034507 0.015425 0.002721 0.037895 -0.042286 0.039419 0.006529 -0.035837 -0.071016 -0.066655 0.005154 0.061501 9.073416 8.529296 -3.437805 1.309115 11.275389 -2.313283 7.415564 0.109448 172 O -1.741499 4.449910 11.711570 -0.446940 33.999123 0.50508452E+03 0.11929028E+05 8.319225 6.949892 0.472751 2.224466 0.997929 26.232014 67.882263 0.723172 0.358611 -1.141675 -0.028114 0.057668 0.000223 0.064156 -0.034818 0.044614 -0.010649 -0.136007 -0.018158 -0.093129 0.008312 0.084818 9.232512 6.800775 -1.944728 1.025007 13.835655 -2.806347 7.061105 0.197739 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.970112 The total net atomic charge of the unit cell is -0.000007 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= 66698 The rms potential error without charges in kcal/mol is= 4.63270 The rms potential error with partial charges in kcal/mol is= 1.43121 The RRMSE value at monopole order= 0.30894 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.42440 The RRMSE value at monopole order with cloud penetration is= 0.30747 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.74836 The RRMSE value at dipole order= 0.16154 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.73230 The RRMSE value at dipole order with cloud penetration= 0.15807 ****************************************************** 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.