246 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.185000 0.000000 0.000000 }, { -5.092481 12.930000 0.000000 }, { 0.000000 -3.042114 22.586050 }] Cu 6.035235 6.256283 10.362254 0.837470 Cu 0.942731 5.152660 0.930771 0.837232 Cu -0.942716 3.631603 12.223796 0.837614 Cu 4.149788 4.735226 21.655279 0.837209 Cu 6.420828 -0.760529 5.646513 0.772035 Cu 3.764172 -2.281586 16.939538 0.771988 H -1.222186 8.267835 8.406528 0.121769 H 1.458503 6.365324 10.685460 0.133331 H 2.681725 9.045912 7.948031 0.121441 H 4.959080 1.542246 7.326915 0.114392 H 2.270255 11.663407 8.578182 0.110382 H 5.047690 1.716599 9.757174 0.137095 H 7.321997 -0.965222 11.044578 0.118964 H 6.895248 0.458757 11.550506 0.122159 H 5.562029 -1.107284 12.560102 0.115975 H 4.684083 -0.211320 11.629557 0.101680 H 6.935996 6.817079 7.446621 0.111402 H 4.500759 3.989072 8.571406 0.124458 H 4.505851 4.023424 6.127595 0.131945 H 6.860627 6.612606 4.932793 0.108837 H 6.372763 5.216921 4.408797 0.109492 H 4.187063 5.998348 4.271022 0.097591 H 5.126121 6.896746 3.399201 0.115643 H 4.112715 7.610052 5.917545 0.115449 H 5.142420 8.493695 5.136068 0.107065 H 3.041256 9.384645 4.837932 0.115805 H 2.490245 8.008431 4.322970 0.103100 H 2.837552 7.448308 1.876901 0.100247 H 4.789003 10.636099 3.130427 0.137970 H 5.218809 10.313888 0.722754 0.118964 H 3.870305 3.141108 2.886497 0.122212 H 6.551000 5.043619 0.607565 0.132448 H 7.774215 2.363031 3.344994 0.120742 H -0.133408 9.866697 3.966110 0.114393 H 7.362737 -0.254464 2.714843 0.109646 H -0.044799 9.692344 1.535851 0.135067 H 2.229515 12.374165 0.248447 0.119004 H 1.802761 7.908072 22.328569 0.123421 H 0.469547 9.474113 21.318973 0.115441 H -0.408401 8.578149 22.249518 0.101920 H 1.843493 4.591864 3.846404 0.111115 H -0.591737 7.419871 2.721619 0.123787 H -0.586644 7.385519 5.165430 0.133141 H 1.768124 4.796337 6.360232 0.110092 H 1.280265 6.192022 6.884228 0.109752 H -0.905437 5.410595 7.022003 0.096566 H 0.033619 4.512197 7.893824 0.115629 H -0.979790 3.798891 5.375480 0.115179 H 0.049912 2.915248 6.156957 0.108641 H 8.133745 2.024298 6.455093 0.116125 H 7.582739 3.400512 6.970055 0.103947 H 7.930049 3.960635 9.416124 0.099946 H -0.303510 0.772844 8.162598 0.136825 H 0.126298 1.095055 10.570271 0.119496 H 6.314705 1.620051 14.179522 0.121761 H 3.634016 3.522562 11.900590 0.133326 H 2.410794 0.841974 14.638019 0.121444 H 0.133439 8.345640 15.259135 0.114379 H 2.822264 -1.775521 14.007868 0.110366 H 0.044829 8.171287 12.828876 0.137079 H -2.229478 10.853108 11.541472 0.118949 H -1.802729 9.429129 11.035544 0.122157 H -0.469510 10.995170 10.025948 0.115956 H 0.408436 10.099206 10.956493 0.101683 H -1.843477 3.070807 15.139429 0.111409 H 0.591760 5.898814 14.014644 0.124473 H 0.586668 5.864462 16.458455 0.131966 H -1.768108 3.275280 17.653257 0.108842 H -1.280244 4.670965 18.177253 0.109505 H 0.905456 3.889538 18.315028 0.097596 H -0.033602 2.991140 19.186849 0.115648 H 0.979804 2.277834 16.668505 0.115444 H -0.049901 1.394191 17.449982 0.107072 H 2.051263 0.503241 17.748118 0.115818 H 2.602274 1.879455 18.263080 0.103105 H 2.254967 2.439578 20.709149 0.100254 H 0.303516 -0.748213 19.455623 0.137983 H -0.126290 -0.426002 21.863296 0.118961 H 1.222214 6.746778 19.699553 0.122203 H -1.458481 4.844267 21.978485 0.132425 H -2.681696 7.524855 19.241056 0.120738 H 5.225927 0.021189 18.619940 0.114386 H -2.270218 10.142350 19.871207 0.109636 H 5.137318 0.195542 21.050199 0.135046 H 2.863004 -2.486279 22.337603 0.118997 H 3.289758 1.979814 0.257481 0.123401 H 4.622972 0.413773 1.267077 0.115419 H 5.500920 1.309737 0.336532 0.101912 H 3.249026 5.296022 18.739646 0.111116 H 5.684256 2.468015 19.864431 0.123783 H 5.679163 2.502367 17.420620 0.133139 H 3.324395 5.091549 16.225818 0.110091 H 3.812254 3.695864 15.701822 0.109744 H 5.997956 4.477291 15.564047 0.096556 H 5.058900 5.375689 14.692226 0.115629 H 6.072309 6.088995 17.210570 0.115179 H 5.042607 6.972638 16.429093 0.108645 H -3.041226 7.863588 16.130957 0.116136 H -2.490220 6.487374 15.615995 0.103936 H -2.837530 5.927251 13.169926 0.099921 H 5.396029 9.115042 14.423452 0.136824 H 4.966221 8.792831 12.015779 0.119484 C -0.337110 8.127540 8.655200 -0.144604 C -0.029524 7.209612 9.672024 -0.025147 C 1.264989 6.988938 10.022108 -0.136295 C 2.310990 7.680520 9.407090 -0.014201 C 1.998311 8.592789 8.386200 -0.165582 C 0.680373 8.822741 8.024824 -0.031464 C -1.155986 6.477735 10.369256 0.590116 C 3.755222 7.440481 9.730070 0.556063 C 0.380935 9.852886 6.967796 0.573555 C 5.453052 0.988088 7.889307 -0.025140 C 6.768952 -0.549054 8.569147 0.062771 C 5.496848 1.094736 9.228660 -0.124813 C 6.609048 -0.309138 11.031027 -0.089679 C 5.374625 -0.891743 11.631816 -0.206739 C 6.327951 6.113230 7.430810 0.081183 C 4.996769 4.570003 8.040634 -0.035706 C 4.994732 4.578660 6.689988 -0.144842 C 6.118139 5.988772 4.937311 -0.098041 C 4.906125 6.647130 4.311677 -0.200495 C 4.405025 7.871837 5.029913 -0.198458 C 3.270417 8.582676 4.341039 -0.092025 C 3.386525 8.200530 1.879159 0.085646 C 4.453916 9.955975 2.592879 -0.147982 C 4.684096 9.766575 1.253526 -0.043287 C 4.755382 3.281403 2.637825 -0.145954 C 5.062970 4.199331 1.621001 -0.025123 C 6.357484 4.420005 1.270917 -0.137731 C 7.403482 3.728423 1.885935 -0.011603 C 7.090802 2.816154 2.906825 -0.164123 C 5.772862 2.586202 3.268201 -0.031773 C 3.936510 4.931208 0.923769 0.586605 C -1.337284 3.968462 1.562955 0.557264 C 5.473422 1.556057 4.325229 0.576184 C 0.360565 10.420855 3.403718 -0.025870 C 1.676469 11.957997 2.723878 0.065825 C 0.404360 10.314207 2.064365 -0.120389 C 1.516564 11.718081 0.261998 -0.091382 C 0.282143 9.258572 22.247259 -0.205814 C 1.235449 5.295713 3.862215 0.082112 C -0.095728 6.838940 3.252391 -0.035988 C -0.097765 6.830283 4.603037 -0.143787 C 1.025639 5.420171 6.355714 -0.097859 C -0.186377 4.761813 6.981348 -0.199846 C -0.687481 3.537106 6.263112 -0.200747 C 8.362909 2.826267 6.951986 -0.091821 C -1.705981 3.208413 9.413866 0.087856 C -0.638596 1.452968 8.700146 -0.146873 C -0.408414 1.642368 10.039499 -0.041141 C 5.429629 1.760346 13.930850 -0.144594 C 5.122043 2.678274 12.914026 -0.025173 C 3.827530 2.898948 12.563942 -0.136308 C 2.781529 2.207366 13.178960 -0.014224 C 3.094208 1.295097 14.199850 -0.165558 C 4.412146 1.065145 14.561226 -0.031462 C 6.248505 3.410151 12.216794 0.590098 C 1.337297 2.447405 12.855980 0.556049 C 4.711584 0.035000 15.618254 0.573545 C -0.360533 8.899798 14.696743 -0.025147 C -1.676433 10.436940 14.016903 0.062757 C -0.404329 8.793150 13.357390 -0.124843 C -1.516529 10.197024 11.555023 -0.089672 C -0.282106 10.779629 10.954234 -0.206744 C -1.235432 3.774656 15.155240 0.081196 C 0.095750 5.317883 14.545416 -0.035691 C 0.097787 5.309226 15.896062 -0.144798 C -1.025620 3.899114 17.648739 -0.098036 C 0.186394 3.240756 18.274373 -0.200497 C 0.687494 2.016049 17.556137 -0.198465 C 1.822102 1.305210 18.245011 -0.092021 C 1.705994 1.687356 20.706891 0.085658 C 0.638603 -0.068089 19.993171 -0.147953 C 0.408423 0.121311 21.332524 -0.043296 C 0.337137 6.606483 19.948225 -0.145960 C 0.029549 5.688555 20.965049 -0.025166 C -1.264965 5.467881 21.315133 -0.137768 C -2.310963 6.159463 20.700115 -0.011616 C -1.998283 7.071732 19.679225 -0.164126 C -0.680343 7.301684 19.317849 -0.031796 C 1.156009 4.956678 21.662281 0.586603 C 6.429803 5.919424 21.023095 0.557269 C -0.380903 8.331829 18.260821 0.576173 C 4.731954 -0.532969 19.182332 -0.025874 C 3.416050 -2.070111 19.862172 0.065817 C 4.688159 -0.426321 20.521685 -0.120431 C 3.575955 -1.830195 22.324052 -0.091378 C 4.810376 0.629314 0.338791 -0.205819 C 3.857070 4.592173 18.723835 0.082114 C 5.188247 3.048946 19.333659 -0.035993 C 5.190284 3.057603 17.983013 -0.143789 C 4.066880 4.467715 16.230336 -0.097860 C 5.278896 5.126073 15.604702 -0.199850 C 5.780000 6.350780 16.322938 -0.200744 C -3.270390 7.061619 15.634064 -0.091822 C 6.798500 6.679473 13.172184 0.087831 C 5.731115 8.434918 13.885904 -0.146886 C 5.500933 8.245518 12.546551 -0.041150 N 6.225073 -0.032383 7.474853 -0.276141 N 6.342202 0.101686 9.655085 0.087209 N 5.832959 5.540017 8.512908 -0.254001 N 5.852310 5.565610 6.318447 0.072546 N 3.640133 8.949873 2.962612 0.076774 N 4.015958 8.667109 0.816937 -0.262657 N 1.132590 11.441326 3.818172 -0.276874 N 1.249716 11.307257 1.637940 0.083427 N 0.740459 5.868926 2.780117 -0.255613 N 0.759811 5.843333 4.974578 0.071319 N 8.732624 2.459070 8.330413 0.074467 N -1.076548 2.741834 10.476088 -0.265772 N -1.132554 9.920269 15.111197 -0.276142 N -1.249683 9.786200 12.930965 0.087201 N -0.740440 4.347869 14.073142 -0.254003 N -0.759791 4.322276 16.267603 0.072558 N 1.452386 0.938013 19.623438 0.076784 N 1.076561 1.220777 21.769113 -0.262659 N 3.959929 -1.553440 18.767878 -0.276875 N 3.842803 -1.419371 20.948110 0.083411 N 4.352060 4.018960 19.805933 -0.255625 N 4.332708 4.044553 17.611472 0.071315 N -3.640105 7.428816 14.255637 0.074467 N 6.169067 7.146052 12.109962 -0.265784 O -2.303835 6.650764 9.866038 -0.595350 O -0.887103 5.779556 11.351975 -0.598306 O 4.026142 6.390375 10.409233 -0.541087 O 4.597523 8.246184 9.346785 -0.591259 O 1.361751 10.392837 6.418730 -0.579260 O -0.788303 10.161835 6.766781 -0.581844 O 2.788660 4.758179 1.426987 -0.592795 O 4.205395 2.587273 22.527100 -0.596764 O -1.066362 5.018568 0.883792 -0.540970 O -0.494986 3.162759 1.946240 -0.592353 O 6.454237 1.016106 4.874295 -0.580306 O 4.304184 1.247108 4.526244 -0.583432 O 7.396354 3.237122 12.720012 -0.595290 O 5.979622 4.108330 11.234075 -0.598260 O 1.066377 3.497511 12.176817 -0.540992 O 0.494996 1.641702 13.239265 -0.591213 O 3.730768 -0.504951 16.167320 -0.579296 O 5.880822 -0.273949 15.819269 -0.581898 O 2.303859 5.129707 21.159063 -0.592805 O 0.887124 7.300613 0.058950 -0.596825 O 6.158881 4.869318 21.702258 -0.541037 O 5.587505 6.725127 20.639810 -0.592368 O -1.361718 8.871780 17.711755 -0.580337 O 0.788335 8.640778 18.059806 -0.583504 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 Cu 6.035235 6.256283 10.362254 0.837470 69.601285 0.10682435E+04 0.29262858E+05 14.415343 11.162136 1.239885 2.323207 0.995215 40.744079 99.981503 0.511215 0.437377 -1.129550 -0.005584 -0.030117 -0.004553 0.030967 0.026117 -0.029259 -0.024977 0.095969 -0.147367 -0.065501 -0.022535 0.088036 17.814571 20.182420 -1.005570 2.007495 11.495882 4.113418 21.765411 0.760768 2 Cu 0.942731 5.152660 0.930771 0.837232 69.648990 0.10692769E+04 0.29298792E+05 14.422472 11.168240 1.241884 2.323459 0.995155 40.759519 100.038495 0.511018 0.437432 -1.129493 -0.005848 0.030468 0.005082 0.031438 -0.026526 0.027680 -0.024359 0.096324 -0.146548 -0.064557 -0.022919 0.087476 17.822297 20.187630 1.006044 -2.008835 11.500691 4.115416 21.778569 0.759446 3 Cu -0.942716 3.631603 12.223796 0.837614 69.589252 0.10680412E+04 0.29255631E+05 14.413164 11.160658 1.240367 2.323387 0.995219 40.741854 99.969811 0.511284 0.437344 -1.129583 0.005566 0.030146 0.004540 0.030990 0.026092 -0.029249 -0.025042 0.095819 -0.147445 -0.065557 -0.022422 0.087979 17.811614 20.178949 -1.005316 2.006985 11.494202 4.112643 21.761692 0.760079 4 Cu 4.149788 4.735226 21.655279 0.837209 69.650799 0.10693031E+04 0.29299718E+05 14.422759 11.168406 1.241829 2.323437 0.995154 40.759899 100.040099 0.511012 0.437434 -1.129491 0.005848 -0.030453 -0.005092 0.031425 -0.026521 0.027675 -0.024363 0.096322 -0.146545 -0.064559 -0.022912 0.087470 17.822729 20.188365 1.006106 -2.008933 11.500856 4.115527 21.778964 0.759590 5 Cu 6.420828 -0.760529 5.646513 0.772035 72.113790 0.96245561E+03 0.25908088E+05 15.071463 10.760497 1.007130 2.228058 0.996073 42.475588 106.263587 0.504355 0.451144 -1.111245 -0.022011 -0.000007 -0.000329 0.022014 -0.000294 -0.000411 -0.070431 -0.073261 -0.163536 -0.087322 -0.009371 0.096693 19.681668 7.185598 -0.000524 0.000204 23.644869 0.545354 28.214536 -0.806986 6 Cu 3.764172 -2.281586 16.939538 0.771988 72.124290 0.96259399E+03 0.25912917E+05 15.073292 10.761569 1.006933 2.227970 0.996073 42.476955 106.271579 0.504305 0.451169 -1.111223 0.022055 0.000007 0.000328 0.022057 -0.000291 -0.000408 -0.070453 -0.073632 -0.163245 -0.087234 -0.009605 0.096840 19.684318 7.186370 -0.000511 0.000221 23.648118 0.545415 28.218464 0.728205 7 H -1.222186 8.267835 8.406528 0.121769 1.110782 0.85592242E+01 0.86013730E+02 1.807880 1.739370 -1.302264 2.260596 0.995871 3.714705 10.746212 0.459824 1.325503 -0.698198 -0.037676 0.008038 -0.007872 0.039319 -0.003929 0.004472 0.001851 0.023950 -0.020022 -0.011002 -0.005674 0.016676 1.826856 2.250486 0.073141 0.114386 1.597750 -0.034872 1.632333 0.000151 8 H 1.458503 6.365324 10.685460 0.133331 1.018547 0.75304127E+01 0.73425125E+02 1.718541 1.641107 -1.332736 2.261899 0.994456 3.587035 10.282874 0.468375 1.341178 -0.694873 0.008975 -0.029412 0.025684 0.040066 -0.001198 0.006087 -0.007660 -0.008531 0.013276 -0.009688 -0.002879 0.012567 1.741074 1.641378 -0.096256 0.068151 1.741656 -0.419523 1.840189 0.000421 9 H 2.681725 9.045912 7.948031 0.121441 1.131503 0.87050374E+01 0.87687574E+02 1.816082 1.742711 -1.361574 2.234479 0.994985 3.715941 10.698026 0.464759 1.308312 -0.701771 0.028297 0.018540 -0.018616 0.038613 0.007404 -0.009380 -0.004851 0.004410 -0.005690 -0.009194 -0.005915 0.015109 1.835983 1.950271 0.150099 -0.241728 1.770867 -0.234354 1.786811 -0.000330 10 H 4.959080 1.542246 7.326915 0.114392 1.175574 0.85127593E+01 0.85458184E+02 1.886890 1.744779 -1.105829 2.359928 0.995955 3.654856 10.578807 0.454968 1.341041 -0.695940 -0.027067 0.025260 -0.028013 0.046427 -0.023276 0.000864 -0.001295 -0.001021 0.010677 -0.025064 0.003432 0.021632 1.937207 1.680590 -0.366309 0.346417 2.067456 -0.493683 2.063576 -0.000458 11 H 2.270255 11.663407 8.578182 0.110382 1.205540 0.90454646E+01 0.91801811E+02 1.889593 1.775462 -1.110229 2.355804 0.996629 3.642174 10.453041 0.461809 1.306842 -0.703445 0.032449 -0.043690 -0.005616 0.054712 -0.022474 -0.000650 0.000241 0.001443 0.008826 -0.023960 0.002923 0.021037 1.923592 1.782548 -0.490327 -0.025748 2.433671 0.093694 1.554557 0.000017 12 H 5.047690 1.716599 9.757174 0.137095 1.026962 0.73010668E+01 0.70502853E+02 1.719260 1.611372 -1.068764 2.386323 0.997251 3.467320 9.828833 0.475608 1.333634 -0.697213 -0.022797 0.034017 0.018524 0.044944 -0.023296 0.003826 0.000541 -0.005510 0.013878 -0.026109 0.004689 0.021421 1.760638 1.519526 -0.317177 -0.295061 1.934126 0.389850 1.828262 -0.000395 13 H 7.321997 -0.965222 11.044578 0.118964 1.002550 0.77073261E+01 0.73807273E+02 1.572578 1.558055 -0.638436 2.575751 0.999898 3.160979 8.307525 0.541524 1.181117 -0.734608 0.018650 -0.028119 0.010081 0.035216 -0.010412 0.003105 -0.005097 -0.001531 0.016794 -0.013322 0.000743 0.012579 1.557878 1.676160 -0.294987 -0.001510 1.671073 -0.018307 1.326401 -0.000006 14 H 6.895248 0.458757 11.550506 0.122159 1.014290 0.74875303E+01 0.72542013E+02 1.698747 1.620648 -0.880012 2.468768 0.997642 3.453165 9.708899 0.480601 1.315438 -0.701721 0.008291 0.028374 0.025896 0.039299 0.004219 0.008460 -0.000507 -0.014489 0.015350 -0.014483 0.005135 0.009348 1.739109 1.470556 0.299073 0.098289 2.066645 0.436591 1.680126 -0.000117 15 H 5.562029 -1.107284 12.560102 0.115975 1.038219 0.82451923E+01 0.81593760E+02 1.703050 1.685151 -0.841993 2.474102 0.997413 3.524239 9.919814 0.479228 1.291541 -0.706993 0.011607 -0.010525 0.028278 0.032328 0.001929 0.006297 -0.004482 0.008061 0.021768 -0.010288 -0.001166 0.011454 1.700636 1.357440 0.067583 -0.011291 1.565315 -0.193051 2.179153 -0.000061 16 H 4.684083 -0.211320 11.629557 0.101680 1.060829 0.87866792E+01 0.88678263E+02 1.743549 1.750664 -1.063812 2.360025 0.994072 3.760230 10.820464 0.463983 1.308013 -0.702116 -0.020870 0.017650 -0.005142 0.027812 -0.002063 0.000704 0.000210 0.006019 -0.030419 -0.010174 0.001436 0.008738 1.731648 1.680465 -0.309367 -0.109203 2.018156 0.045230 1.496321 -0.000025 17 H 6.935996 6.817079 7.446621 0.111402 1.098277 0.80058155E+01 0.78836197E+02 1.776824 1.670788 -1.010567 2.401596 0.998188 3.532856 9.999251 0.475683 1.307580 -0.703093 0.030885 0.043519 0.011272 0.054542 0.019032 -0.001259 0.000007 -0.011844 0.004485 -0.020727 0.001511 0.019216 1.804740 2.032148 0.505754 0.125140 1.847694 0.086430 1.534377 0.000016 18 H 4.500759 3.989072 8.571406 0.124458 1.028490 0.72628101E+01 0.69567185E+02 1.688815 1.584754 -0.831245 2.502863 0.999296 3.288297 9.079918 0.493124 1.296732 -0.706907 -0.026743 -0.029529 0.028982 0.049265 0.022219 -0.002566 -0.001519 -0.006337 0.014632 -0.024913 0.004395 0.020518 1.721234 1.610352 0.232939 -0.272687 1.800621 -0.378044 1.752730 0.000226 19 H 4.505851 4.023424 6.127595 0.131945 0.989125 0.70484390E+01 0.67312248E+02 1.662998 1.573296 -0.966804 2.432126 0.998440 3.398795 9.509778 0.487019 1.316920 -0.701020 -0.024417 -0.031743 -0.020071 0.044795 0.022224 -0.000332 -0.002555 -0.006397 0.024609 -0.026613 0.007823 0.018789 1.686817 1.614714 0.213643 0.317536 1.674262 0.299865 1.771476 0.000287 20 H 6.860627 6.612606 4.932793 0.108837 0.997725 0.76687359E+01 0.74200248E+02 1.630421 1.601719 -0.717540 2.529615 0.999513 3.409573 9.354642 0.504597 1.254528 -0.715282 0.017584 0.027980 -0.008143 0.034035 0.010830 0.000917 -0.006423 -0.008795 0.016310 -0.015359 0.002786 0.012573 1.633339 1.974316 0.301844 -0.003595 1.541409 -0.042343 1.384293 0.000012 21 H 6.372763 5.216921 4.408797 0.109492 0.996710 0.75730824E+01 0.74277302E+02 1.723845 1.662889 -1.198622 2.301687 0.993869 3.815978 11.133038 0.456076 1.369258 -0.688195 0.003647 -0.023391 -0.023546 0.033389 -0.004966 -0.002735 -0.002150 -0.010995 0.014635 -0.010566 0.004234 0.006332 1.746120 1.503461 -0.247107 -0.125327 1.936291 0.433157 1.798608 0.000014 22 H 4.187063 5.998348 4.271022 0.097591 0.925101 0.74389296E+01 0.72427051E+02 1.619251 1.633885 -1.077954 2.356318 0.994054 3.778527 10.880340 0.467468 1.345747 -0.693178 -0.019317 -0.015298 0.001554 0.024690 0.002725 0.001068 0.000054 -0.002504 -0.023264 -0.007868 0.000964 0.006903 1.602528 1.777592 0.232461 0.076993 1.631782 0.013276 1.398210 -0.000005 23 H 5.126121 6.896746 3.399201 0.115643 0.992814 0.77492143E+01 0.75639454E+02 1.661501 1.640701 -0.740937 2.520298 0.998722 3.511247 9.872636 0.481707 1.302665 -0.704229 0.011739 0.012934 -0.027840 0.032866 0.001597 -0.008643 -0.004003 0.006563 0.023177 -0.008255 -0.005757 0.014012 1.672150 1.415188 -0.082519 -0.055393 1.474116 -0.239187 2.127147 0.000032 24 H 4.112715 7.610052 5.917545 0.115449 0.926403 0.69784028E+01 0.66396331E+02 1.587050 1.556446 -0.696905 2.540696 0.999175 3.460075 9.624913 0.494509 1.301798 -0.703904 -0.011430 -0.010493 0.025557 0.029898 -0.001821 -0.005878 -0.003397 -0.000991 0.018123 -0.008132 -0.001172 0.009304 1.596713 1.417215 -0.037742 -0.185816 1.363215 -0.221019 2.009710 0.000028 25 H 5.142420 8.493695 5.136068 0.107065 1.078739 0.87364575E+01 0.86400996E+02 1.655066 1.662603 -0.628590 2.565341 0.999865 3.324536 8.904642 0.521975 1.186514 -0.733129 0.021083 0.017057 -0.001119 0.027142 0.000734 0.000352 0.004730 -0.000520 -0.026541 -0.010337 0.003881 0.006457 1.627379 1.821841 0.246263 0.098726 1.659780 0.005052 1.400517 -0.000003 26 H 3.041256 9.384645 4.837932 0.115805 1.151038 0.87818948E+01 0.88897322E+02 1.872088 1.771447 -1.154337 2.329556 0.994396 3.738079 10.884283 0.451550 1.339983 -0.695697 -0.003943 0.026415 0.024084 0.035963 0.002873 0.001370 0.002174 -0.010689 0.008932 -0.007619 0.001255 0.006364 1.929720 1.657967 -0.412816 -0.249223 2.229624 0.431108 1.901568 0.000109 27 H 2.490245 8.008431 4.322970 0.103100 0.920248 0.71433972E+01 0.69231692E+02 1.649295 1.627988 -1.170913 2.313426 0.993249 3.844935 11.248380 0.454231 1.391326 -0.683624 -0.020404 -0.023120 0.005595 0.031339 0.006898 -0.000724 0.000134 0.000326 0.021437 -0.010493 0.003281 0.007212 1.649930 1.917829 0.338886 -0.033271 1.632806 -0.037721 1.399154 -0.000008 28 H 2.837552 7.448308 1.876901 0.100247 0.999909 0.73765542E+01 0.72627353E+02 1.775168 1.682413 -1.544685 2.134740 0.992316 4.149980 12.549992 0.432331 1.438941 -0.672673 -0.027255 -0.039541 -0.006644 0.048481 0.009345 -0.004883 0.001204 -0.009104 0.019386 -0.014710 0.005815 0.008895 1.802372 1.773761 0.459463 0.052485 2.098010 0.046604 1.535346 0.000020 29 H 4.789003 10.636099 3.130427 0.137970 1.058802 0.75087794E+01 0.71158365E+02 1.601861 1.520793 -0.807802 2.509972 0.999802 3.047670 7.866446 0.559561 1.155054 -0.741623 0.020480 0.036459 0.019242 0.046032 0.025081 -0.006134 0.005105 -0.019982 0.024599 -0.032642 0.009699 0.022943 1.612758 1.429246 0.228746 0.152807 1.843818 0.349024 1.565210 0.000355 30 H 5.218809 10.313888 0.722754 0.118964 1.142124 0.80681968E+01 0.78748343E+02 1.753900 1.625316 -0.994439 2.414914 0.998136 3.348880 9.108945 0.511106 1.227808 -0.722013 0.029028 0.028647 -0.026780 0.048789 0.020652 -0.006126 0.004142 -0.013518 0.001113 -0.024144 0.002596 0.021547 1.802031 1.849958 0.373565 -0.468593 1.734310 -0.324467 1.821826 0.000284 31 H 3.870305 3.141108 2.886497 0.122212 1.107859 0.85356937E+01 0.85758799E+02 1.808615 1.740111 -1.312582 2.257177 0.995702 3.713830 10.759132 0.458268 1.330290 -0.697239 -0.037728 -0.008010 0.008552 0.039506 0.004036 -0.004196 0.001836 0.023830 -0.019575 -0.010931 -0.005559 0.016491 1.827605 2.251162 -0.073349 -0.114307 1.598554 -0.034891 1.633098 0.000150 32 H 6.551000 5.043619 0.607565 0.132448 1.016489 0.75089456E+01 0.73134008E+02 1.713531 1.636696 -1.318705 2.267837 0.994713 3.580045 10.243567 0.470086 1.337791 -0.695593 0.009281 0.029786 -0.026063 0.040652 0.001238 -0.006064 -0.007550 -0.008533 0.013271 -0.009630 -0.002842 0.012472 1.735890 1.636908 0.095746 -0.067723 1.736334 -0.417151 1.834428 0.000420 33 H 7.774215 2.363031 3.344994 0.120742 1.136664 0.87548530E+01 0.88318342E+02 1.821612 1.747649 -1.362420 2.233374 0.994855 3.725726 10.735254 0.464102 1.308251 -0.701755 0.028956 -0.018724 0.019019 0.039380 -0.007322 0.009283 -0.004988 0.004670 -0.005391 -0.008968 -0.006110 0.015078 1.841686 1.956764 -0.151014 0.243049 1.776193 -0.235683 1.792100 -0.000331 34 H -0.133408 9.866697 3.966110 0.114393 1.181029 0.85619293E+01 0.86096814E+02 1.894628 1.751222 -1.197990 2.319015 0.994885 3.663854 10.622324 0.453470 1.343205 -0.695489 -0.027300 -0.025657 0.027896 0.046709 0.023212 -0.000822 -0.000992 -0.000825 0.010481 -0.024963 0.003403 0.021560 1.945463 1.687030 0.368864 -0.348829 2.076654 -0.497186 2.072704 -0.000458 35 H 7.362737 -0.254464 2.714843 0.109646 1.207811 0.90645687E+01 0.92029951E+02 1.890553 1.776234 -1.100918 2.359451 0.996702 3.645388 10.458910 0.462210 1.305222 -0.703772 0.032766 0.044143 0.005939 0.055295 0.022578 0.000512 -0.000020 0.001388 0.008380 -0.023990 0.002792 0.021198 1.924627 1.783458 0.490899 0.025783 2.435277 0.093798 1.555146 0.000016 36 H -0.044799 9.692344 1.535851 0.135067 1.032292 0.73435926E+01 0.70982988E+02 1.721545 1.613207 -1.060197 2.388463 0.997394 3.473880 9.837055 0.476823 1.328933 -0.698158 -0.023159 -0.034894 -0.018817 0.045913 0.023335 -0.003681 0.000584 -0.005333 0.014163 -0.026167 0.004794 0.021373 1.763084 1.521332 0.318094 0.295931 1.937067 0.391113 1.830852 -0.000396 37 H 2.229515 12.374165 0.248447 0.119004 1.001106 0.76947633E+01 0.73666613E+02 1.572149 1.557696 -0.639677 2.575680 0.999893 3.159054 8.304887 0.541040 1.182500 -0.734296 0.019051 0.027904 -0.010316 0.035327 0.010336 -0.003086 -0.004962 -0.001547 0.017644 -0.013376 0.000914 0.012462 1.557446 1.675624 0.294678 0.001464 1.670514 -0.018337 1.326199 -0.000008 38 H 1.802761 7.908072 22.328569 0.123421 1.009957 0.74512546E+01 0.72135818E+02 1.697511 1.619614 -0.886599 2.466916 0.997500 3.447725 9.704358 0.479247 1.320154 -0.700774 0.008362 -0.027579 -0.026102 0.038883 -0.004011 -0.008367 -0.000508 -0.014625 0.015028 -0.014365 0.005210 0.009154 1.737787 1.469622 -0.298617 -0.098134 2.064750 0.435940 1.678990 -0.000117 39 H 0.469547 9.474113 21.318973 0.115441 1.040620 0.82698419E+01 0.81904456E+02 1.706151 1.688040 -0.846759 2.472225 0.997344 3.529142 9.939913 0.478626 1.292110 -0.706866 0.011408 0.010310 -0.028526 0.032406 -0.001680 -0.006297 -0.004589 0.007749 0.022118 -0.010139 -0.001427 0.011567 1.703803 1.359426 -0.067805 0.011343 1.567976 -0.193714 2.184007 -0.000062 40 H -0.408401 8.578149 22.249518 0.101920 1.062187 0.87990499E+01 0.88818180E+02 1.743503 1.750603 -1.058012 2.361893 0.994225 3.760690 10.816271 0.464589 1.306083 -0.702503 -0.020622 -0.017532 0.004105 0.027377 0.002182 -0.000997 -0.000048 0.006386 -0.030028 -0.010064 0.001143 0.008921 1.731593 1.680447 0.309529 0.109132 2.018134 0.045153 1.496197 -0.000025 41 H 1.843493 4.591864 3.846404 0.111115 1.100128 0.80245686E+01 0.79092793E+02 1.781293 1.674665 -1.024922 2.396252 0.998007 3.538748 10.031125 0.474160 1.310586 -0.702461 0.030842 -0.043502 -0.011071 0.054463 -0.018924 0.001375 0.000097 -0.011946 0.003498 -0.020490 0.001199 0.019291 1.809387 2.037752 -0.507884 -0.125597 1.852503 0.086738 1.537906 0.000016 42 H -0.591737 7.419871 2.721619 0.123787 1.031896 0.72916222E+01 0.69907282E+02 1.691855 1.587322 -0.823692 2.505755 0.999338 3.294056 9.097849 0.493027 1.295798 -0.707085 -0.026992 0.029673 -0.029446 0.049760 -0.022162 0.002788 -0.001605 -0.006206 0.014140 -0.024772 0.004168 0.020604 1.724428 1.613251 -0.233818 0.273589 1.804165 -0.379254 1.755869 0.000226 43 H -0.586644 7.385519 5.165430 0.133141 0.986622 0.70243337E+01 0.67001982E+02 1.657736 1.568680 -0.904054 2.461091 0.999095 3.390437 9.470276 0.488797 1.313696 -0.701687 -0.024341 0.031185 0.019884 0.044276 -0.022370 0.000736 -0.002371 -0.006434 0.023232 -0.026501 0.007320 0.019181 1.681376 1.609736 -0.212358 -0.315780 1.668886 0.298076 1.765506 0.000287 44 H 1.768124 4.796337 6.360232 0.110092 0.996192 0.76547686E+01 0.74041136E+02 1.629647 1.600994 -0.716934 2.529819 0.999541 3.406606 9.349022 0.504297 1.255679 -0.715024 0.017107 -0.027471 0.007693 0.033264 -0.010867 -0.000688 -0.006511 -0.008538 0.016244 -0.015294 0.002574 0.012720 1.632539 1.973281 -0.301668 0.003544 1.540664 -0.042317 1.383673 0.000012 45 H 1.280265 6.192022 6.884228 0.109752 0.995584 0.75619565E+01 0.74137912E+02 1.722295 1.661460 -1.208386 2.298036 0.993776 3.813184 11.121141 0.456376 1.368917 -0.688266 0.003759 0.023359 0.023708 0.033494 0.004954 0.002599 -0.002079 -0.011224 0.014536 -0.010562 0.004254 0.006307 1.744518 1.502134 0.246774 0.125111 1.934471 0.432595 1.796948 0.000014 46 H -0.905437 5.410595 7.022003 0.096566 0.927851 0.74618860E+01 0.72665783E+02 1.618591 1.633171 -1.061661 2.362276 0.994237 3.777519 10.858668 0.469222 1.340436 -0.694253 -0.020155 0.015567 -0.001960 0.025542 -0.002531 -0.001123 0.000251 -0.002709 -0.023212 -0.007859 0.001076 0.006783 1.601881 1.776916 -0.232593 -0.076806 1.631168 0.013195 1.397558 -0.000005 47 H 0.033619 4.512197 7.893824 0.115629 0.994387 0.77659366E+01 0.75855003E+02 1.664347 1.643341 -0.747052 2.517939 0.998689 3.514673 9.890560 0.480865 1.304045 -0.703936 0.011765 -0.012750 0.027453 0.032476 -0.001412 0.008783 -0.004031 0.006326 0.023779 -0.008335 -0.005852 0.014188 1.675082 1.417249 0.082720 0.055620 1.476364 -0.239937 2.131633 0.000032 48 H -0.979790 3.798891 5.375480 0.115179 0.925658 0.69722022E+01 0.66329486E+02 1.587035 1.556447 -0.698976 2.539955 0.999162 3.459710 9.626595 0.494128 1.302956 -0.703674 -0.011522 0.010571 -0.025748 0.030124 0.001708 0.005766 -0.003324 -0.000753 0.017355 -0.007851 -0.001196 0.009047 1.596721 1.417294 0.037888 0.185597 1.363266 -0.220818 2.009603 0.000028 49 H 0.049912 2.915248 6.156957 0.108641 1.074840 0.86947310E+01 0.85878162E+02 1.650249 1.657938 -0.628115 2.565927 0.999881 3.317835 8.878529 0.523080 1.185528 -0.733344 0.020667 -0.016340 0.000765 0.026357 -0.000847 -0.000290 0.004334 -0.000786 -0.026605 -0.010125 0.003705 0.006420 1.622660 1.816022 -0.244880 -0.098162 1.654900 0.004960 1.397059 -0.000003 50 H 8.133745 2.024298 6.455093 0.116125 1.147481 0.87475135E+01 0.88458086E+02 1.868073 1.767879 -1.153590 2.330623 0.994490 3.730960 10.856192 0.452066 1.339836 -0.695751 -0.004166 -0.026416 -0.024116 0.036010 -0.002985 -0.001275 0.002018 -0.011000 0.009146 -0.007834 0.001509 0.006325 1.925460 1.654677 0.411468 0.248491 2.224195 0.429594 1.897509 0.000109 51 H 7.582739 3.400512 6.970055 0.103947 0.916255 0.71023343E+01 0.68724814E+02 1.643905 1.622855 -1.164819 2.316946 0.993324 3.831515 11.195047 0.455202 1.390560 -0.683815 -0.020405 0.022569 -0.005707 0.030957 -0.007225 0.000613 0.000253 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0.17435991E+05 10.461879 8.180196 0.003291 2.021117 0.997219 29.497277 80.805606 0.650092 0.368232 -1.128282 0.024716 0.014340 -0.026281 0.038823 0.008392 -0.028345 0.016803 0.046484 -0.034398 -0.041048 -0.002525 0.043573 12.406183 21.510393 -2.116772 -1.662774 7.092166 0.374463 8.615989 0.057203 230 O 4.205395 2.587273 22.527100 -0.596764 42.597464 0.66981302E+03 0.17010441E+05 9.704244 8.098837 0.249772 2.112218 0.995187 28.940968 78.172095 0.656782 0.367217 -1.132645 -0.002681 -0.010737 0.018243 0.021337 0.046728 -0.015563 0.012474 -0.087064 0.120514 -0.086870 0.038254 0.048616 10.813234 7.334357 0.054375 0.130261 11.533861 -5.172225 13.571484 -0.000847 231 O -1.066362 5.018568 0.883792 -0.540970 36.319402 0.56402959E+03 0.13724259E+05 8.754917 7.371983 0.350832 2.153539 0.998128 27.871875 73.740280 0.696660 0.361325 -1.137005 0.003858 -0.025269 0.009356 0.027221 0.038281 -0.012852 -0.015709 -0.036798 -0.014777 -0.040218 -0.011844 0.052062 9.935036 12.383250 3.760329 -2.585235 9.364067 -2.646249 8.057790 0.081867 232 O -0.494986 3.162759 1.946240 -0.592353 28.280783 0.47291982E+03 0.11012061E+05 7.186545 6.635799 0.724330 2.252106 0.999489 28.189961 72.971649 0.753347 0.349165 -1.146718 -0.016298 0.011928 -0.005112 0.020833 -0.066559 0.038620 0.042037 -0.018262 0.133566 -0.110273 0.043360 0.066912 7.403512 9.782833 -1.156150 -0.021861 6.719618 -0.671986 5.708085 0.000558 233 O 6.454237 1.016106 4.874295 -0.580306 42.460602 0.63621333E+03 0.16027065E+05 9.886110 7.934807 -0.064553 2.007797 0.996476 29.088047 79.484462 0.655169 0.371109 -1.124275 -0.063123 0.007022 -0.007193 0.063918 -0.015770 0.008299 -0.000309 -0.048479 0.008201 -0.032070 0.004225 0.027845 11.579556 7.858152 -2.082038 2.998516 14.537626 -4.642108 12.342889 -0.075267 234 O 4.304184 1.247108 4.526244 -0.583432 26.763296 0.45315584E+03 0.10443722E+05 6.880218 6.480714 0.763109 2.265830 0.999538 28.016889 72.238842 0.764661 0.347560 -1.147612 0.021363 -0.007553 -0.010613 0.025021 0.026652 -0.016205 0.087050 0.061226 0.000437 -0.110425 0.036705 0.073720 6.811613 8.444270 0.834064 -0.706678 6.097026 -0.666710 5.893545 -0.003072 235 O 7.396354 3.237122 12.720012 -0.595290 46.976179 0.68285288E+03 0.17481421E+05 10.475437 8.189904 -0.009513 2.016897 0.997095 29.523563 80.910601 0.649523 0.368351 -1.128145 -0.022815 0.013198 -0.026175 0.037146 -0.007505 0.028040 0.017928 0.045996 -0.032539 -0.041285 -0.001781 0.043066 12.423795 21.543544 2.120083 1.662674 7.101013 0.374702 8.626827 0.057162 236 O 5.979622 4.108330 11.234075 -0.598260 42.642754 0.67077617E+03 0.17041384E+05 9.712114 8.105590 0.243476 2.110263 0.995167 28.955736 78.232309 0.656381 0.367302 -1.132556 0.003025 -0.010047 0.017905 0.020752 -0.047160 0.016016 0.012402 -0.085668 0.120949 -0.086911 0.038654 0.048257 10.822031 7.341476 -0.054565 -0.130279 11.544434 -5.175894 13.580184 0.000128 237 O 1.066377 3.497511 12.176817 -0.540992 36.342803 0.56439882E+03 0.13735664E+05 8.759200 7.374650 0.348035 2.152715 0.998269 27.878855 73.768282 0.696489 0.361350 -1.136971 -0.004506 -0.026020 0.008783 0.027829 -0.037287 0.011832 -0.015348 -0.039961 -0.015146 -0.039947 -0.011449 0.051396 9.941167 12.392131 -3.763861 2.588985 9.369111 -2.648519 8.062258 0.082224 238 O 0.494996 1.641702 13.239265 -0.591213 28.270818 0.47266815E+03 0.11004909E+05 7.185738 6.634659 0.719134 2.250661 0.999496 28.179938 72.945165 0.753293 0.349231 -1.146646 0.017748 0.012745 -0.006471 0.022788 0.067410 -0.039727 0.041020 -0.018284 0.133424 -0.111099 0.044832 0.066267 7.403005 9.783057 1.157056 0.021666 6.718261 -0.671731 5.707697 0.000573 239 O 3.730768 -0.504951 16.167320 -0.579296 42.395062 0.63497255E+03 0.15987788E+05 9.876040 7.927115 -0.064649 2.008491 0.996499 29.061386 79.388199 0.655490 0.371113 -1.124286 0.063030 0.006640 -0.007313 0.063799 0.014891 -0.008713 -0.001084 -0.050233 0.012635 -0.033080 0.005483 0.027596 11.567222 7.850980 2.079404 -2.995743 14.519779 -4.636326 12.330908 0.067994 240 O 5.880822 -0.273949 15.819269 -0.581898 26.744072 0.45271754E+03 0.10431186E+05 6.877325 6.477891 0.762640 2.265890 0.999523 28.004542 72.200591 0.764766 0.347593 -1.147575 -0.022906 -0.007703 -0.011201 0.026636 -0.026529 0.016989 0.086580 0.062678 0.002496 -0.110479 0.037433 0.073045 6.808881 8.441328 -0.834303 0.706614 6.093958 -0.666288 5.891356 0.003502 241 O 2.303859 5.129707 21.159063 -0.592805 46.898036 0.68145851E+03 0.17436113E+05 10.461957 8.180219 0.003305 2.021120 0.997219 29.497369 80.805968 0.650091 0.368232 -1.128282 -0.024720 -0.014336 0.026272 0.038818 0.008400 -0.028355 0.016798 0.046468 -0.034410 -0.041052 -0.002524 0.043576 12.406330 21.510783 -2.116816 -1.662770 7.092196 0.374450 8.616011 0.057225 242 O 0.887124 7.300613 0.058950 -0.596825 42.600185 0.66986481E+03 0.17012083E+05 9.704614 8.099117 0.249870 2.112227 0.995188 28.942120 78.175938 0.656774 0.367214 -1.132648 0.002666 0.010750 -0.018270 0.021365 0.046735 -0.015567 0.012477 -0.087059 0.120481 -0.086870 0.038252 0.048617 10.813679 7.334667 0.054307 0.130351 11.534324 -5.172502 13.572046 0.000125 243 O 6.158881 4.869318 21.702258 -0.541037 36.322309 0.56408358E+03 0.13725915E+05 8.755391 7.372336 0.350794 2.153504 0.998129 27.873089 73.744642 0.696643 0.361325 -1.137003 -0.003855 0.025282 -0.009379 0.027240 0.038277 -0.012861 -0.015701 -0.036801 -0.014791 -0.040215 -0.011845 0.052060 9.935642 12.384206 3.760630 -2.585453 9.364524 -2.646385 8.058195 0.081963 244 O 5.587505 6.725127 20.639810 -0.592368 28.281077 0.47292540E+03 0.11012225E+05 7.186600 6.635841 0.724334 2.252106 0.999489 28.190048 72.972014 0.753344 0.349165 -1.146717 0.016309 -0.011927 0.005096 0.020837 -0.066551 0.038617 0.042032 -0.018278 0.133563 -0.110263 0.043354 0.066909 7.403578 9.782949 -1.156162 -0.021863 6.719666 -0.672000 5.708119 0.000571 245 O -1.361718 8.871780 17.711755 -0.580337 42.463600 0.63626178E+03 0.16028646E+05 9.886702 7.935200 -0.064519 2.007792 0.996477 29.088865 79.488489 0.655140 0.371117 -1.124264 0.063168 -0.006991 0.007175 0.063957 -0.015752 0.008293 -0.000316 -0.048487 0.008222 -0.032063 0.004228 0.027835 11.580349 7.858579 -2.082168 2.998715 14.538742 -4.642583 12.343727 0.067895 246 O 0.788335 8.640778 18.059806 -0.583504 26.767062 0.45323940E+03 0.10446150E+05 6.880911 6.481354 0.762982 2.265753 0.999538 28.018843 72.246084 0.764614 0.347564 -1.147606 -0.021392 0.007560 0.010616 0.025049 0.026629 -0.016201 0.087069 0.061205 0.000371 -0.110431 0.036698 0.073733 6.812301 8.445115 0.834128 -0.706748 6.097656 -0.666846 5.894130 0.003506 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.995426 The total net atomic charge of the unit cell is -0.000002 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= 30906 The rms potential error without charges in kcal/mol is= 7.47583 The rms potential error with partial charges in kcal/mol is= 0.79856 The RRMSE value at monopole order= 0.10682 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.79974 The RRMSE value at monopole order with cloud penetration is= 0.10698 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.49753 The RRMSE value at dipole order= 0.06655 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.50502 The RRMSE value at dipole order with cloud penetration= 0.06755 ****************************************************** 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.