90 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.429700 0.000000 0.000000 }, { -3.761955 10.569468 0.000000 }, { -3.761955 -3.100929 10.104350 }] Cd -1.301148 10.096447 0.674465 0.786806 Cd 3.913702 -2.317367 9.850024 0.786806 H 0.408824 2.092070 0.405184 0.085067 H -3.374136 1.240017 9.945712 0.123055 H -1.420834 2.220839 9.101998 0.107137 H 1.299246 8.180398 0.328391 0.093231 H 2.370501 6.349996 1.278200 0.138236 H -0.789610 5.919656 3.744672 0.128361 H -1.705176 7.827805 2.834270 0.107945 H 0.889810 4.066373 3.556731 0.116811 H 2.197238 4.307167 2.658454 0.120169 H 2.946485 5.939696 4.257973 0.095809 H 1.680626 5.595208 5.170396 0.092673 H 3.831572 3.772738 4.623751 0.120761 H 2.537848 3.373869 5.482620 0.126141 H 5.104131 5.953872 5.558403 0.136459 H -4.531962 6.941294 7.486313 0.095018 H 3.661652 4.592227 9.716343 0.104015 H 2.742800 3.590428 7.849059 0.136122 H 5.623674 -0.226429 2.118882 0.085067 H 1.840714 9.144240 4.103377 0.123055 H 3.794016 8.049896 4.793504 0.107137 H 6.514096 -2.086070 7.916758 0.093231 H -2.844349 -0.641045 6.445565 0.138236 H 4.425240 1.843144 6.757789 0.128361 H 3.509674 0.412981 8.314870 0.107945 H 6.104660 2.207199 4.930923 0.116812 H 7.412088 1.277807 4.897578 0.120169 H -2.268365 2.327977 6.927542 0.095808 H -3.534224 3.301316 6.865906 0.092673 H -1.383278 3.313412 4.963257 0.120762 H -2.677002 4.251509 4.833921 0.126142 H -0.110719 3.567021 7.322622 0.136459 H 0.682888 5.120397 8.832212 0.095018 H -1.553198 7.941475 7.240777 0.104015 H -2.472050 6.450275 5.735229 0.136122 C 1.207005 2.497694 0.087403 0.055887 C -2.580410 0.728429 9.847295 -0.127531 C -1.422391 1.304211 9.353900 -0.079851 C -0.256351 0.545385 9.223857 -0.017647 C 0.969922 1.239427 8.639927 0.565125 C -0.306273 -0.784616 9.643491 0.061136 C 0.922976 -1.676327 9.714322 0.554338 C 0.883319 7.730334 1.054793 0.081634 C 1.519785 6.621245 1.601135 -0.211412 C 0.897282 5.908593 2.630061 0.182133 C -0.322204 6.379822 3.057677 -0.195810 C -0.873027 7.512951 2.499816 0.110989 C 1.569028 4.736437 3.292705 -0.243529 C 2.329421 5.213904 4.527254 -0.141462 C 3.136103 4.122297 5.235670 -0.247795 C 3.786383 4.680692 6.474463 0.177994 C 4.767491 5.677997 6.402925 -0.205548 C -5.186086 6.256635 7.559569 0.079843 C 3.932414 4.894677 8.856867 0.095431 C 3.387060 4.281729 7.745894 -0.199841 C 6.421855 -0.649231 2.413424 0.055887 C 2.634440 9.200247 3.585428 -0.127531 C 3.792459 8.559638 3.991117 -0.079851 C 4.958499 8.657946 3.227531 -0.017647 C -4.244928 7.896090 3.719714 0.565124 C 4.908577 9.449316 2.079172 0.061136 C 6.137826 9.778646 1.247483 0.554338 C 6.098169 -1.259592 7.699616 0.081634 C 6.734635 -0.411901 6.799621 -0.211412 C 6.112132 0.780828 6.420203 0.182133 C 4.892646 1.051374 6.996151 -0.195810 C 4.341823 0.185619 7.915748 0.110989 C 6.783878 1.758204 5.494038 -0.243529 C -2.885429 2.798345 6.312693 -0.141462 C -2.078747 3.795848 5.476962 -0.247796 C -1.428467 4.816302 6.374228 0.177994 C -0.447359 4.455317 7.306658 -0.205548 C 0.028764 5.391299 8.199175 0.079842 C -1.282436 7.031086 7.277759 0.095431 C -1.827790 6.148832 6.365842 -0.199842 N 2.313764 1.749975 -0.007881 -0.254304 N -0.281844 8.191693 1.502517 -0.237616 N -5.603206 5.897987 8.784015 -0.251182 N 7.528614 -0.520952 1.670653 -0.254304 N 4.933006 -0.966927 8.272027 -0.237616 N -0.388356 6.667083 8.215544 -0.251182 O 0.781504 -2.879664 10.010177 -0.560655 O 2.026288 -1.110355 9.497079 -0.496861 O 1.586619 2.007623 9.412404 -0.601754 O 1.195458 1.068452 7.425081 -0.605528 O 5.996354 10.414524 0.183899 -0.560655 O -3.188562 9.404914 1.724813 -0.496861 O -3.628231 8.409196 4.680739 -0.601752 O 6.410308 6.784866 3.199846 -0.605526 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 Cd -1.301148 10.096447 0.674465 0.786806 161.223737 0.40850567E+04 0.15306879E+06 22.180881 19.572850 1.190440 2.057008 0.997374 80.515008 214.994867 0.464811 0.351675 -1.219478 -0.009120 0.013797 0.067190 0.069196 0.035959 -0.044433 0.048889 0.219570 0.238115 -0.167846 0.047785 0.120062 24.487481 26.313089 1.361373 0.922056 28.576169 -3.491903 18.573185 0.000012 2 Cd 3.913702 -2.317367 9.850024 0.786806 161.223719 0.40850560E+04 0.15306876E+06 22.180879 19.572848 1.190439 2.057008 0.997374 80.515002 214.994843 0.464811 0.351675 -1.219478 -0.009120 0.060186 0.032903 0.069196 -0.053028 0.021341 0.104658 0.037850 -0.307046 -0.167846 0.047785 0.120061 24.487479 26.313090 0.482064 1.571985 21.392968 -5.696364 25.756380 0.000012 3 H 0.408824 2.092070 0.405184 0.085067 1.307005 0.97527318E+01 0.10060643E+03 1.963466 1.814252 -1.239475 2.269049 0.994864 3.860639 11.079104 0.469145 1.265610 -0.710895 -0.040705 -0.015423 0.015726 0.046283 -0.005989 -0.013044 -0.006036 0.010536 -0.029832 -0.019721 0.002603 0.017118 2.028797 2.438892 0.563310 -0.291240 1.970171 -0.180923 1.677328 0.000001 4 H -3.374136 1.240017 9.945712 0.123055 1.056289 0.79195411E+01 0.77421379E+02 1.707600 1.644302 -0.819476 2.495369 0.999199 3.392963 9.426799 0.489385 1.280249 -0.710050 -0.033411 0.021089 0.003059 0.039628 -0.006179 -0.009281 -0.008265 0.006421 -0.046177 -0.021973 0.006681 0.015292 1.722610 1.969180 -0.376755 -0.047173 1.723727 0.110264 1.474923 0.000001 5 H -1.420834 2.220839 9.101998 0.107137 1.016547 0.74797501E+01 0.73221150E+02 1.750027 1.659790 -1.209797 2.301091 0.994053 3.804193 11.130820 0.453008 1.381181 -0.685896 0.001749 0.036176 -0.008834 0.037280 -0.002143 -0.004148 -0.003300 -0.005616 -0.038328 -0.014354 0.004267 0.010087 1.788566 1.442782 -0.013205 -0.025068 2.340892 -0.265180 1.582026 -0.000000 6 H 1.299246 8.180398 0.328391 0.093231 1.069595 0.77372281E+01 0.76157513E+02 1.794834 1.675429 -1.160137 2.325344 0.994404 3.769381 10.951864 0.457384 1.360498 -0.690546 0.021873 0.022423 -0.037271 0.048686 -0.005579 -0.008269 -0.011259 0.009672 0.004871 -0.017927 0.005707 0.012220 1.847653 1.616540 0.186642 -0.314336 1.791962 -0.429122 2.134456 0.000001 7 H 2.370501 6.349996 1.278200 0.138236 0.961268 0.72227345E+01 0.69641157E+02 1.657845 1.612814 -0.984502 2.428958 0.997809 3.442026 9.787613 0.470374 1.350512 -0.694200 0.035999 -0.008886 -0.008654 0.038076 -0.006210 -0.005733 -0.010652 0.009440 -0.008501 -0.016831 0.007555 0.009275 1.663175 1.871408 -0.209416 -0.261544 1.520860 0.115350 1.597256 0.000001 8 H -0.789610 5.919656 3.744672 0.128361 1.010654 0.72330049E+01 0.70255738E+02 1.750385 1.636925 -1.267860 2.286263 0.993644 3.708810 10.830316 0.453913 1.389217 -0.684498 -0.019406 -0.016463 0.020940 0.032956 -0.003551 -0.007390 -0.009695 0.000789 -0.017712 -0.015724 0.006419 0.009305 1.804540 1.727012 0.186881 -0.445264 1.626234 -0.453965 2.060375 -0.000001 9 H -1.705176 7.827805 2.834270 0.107945 1.203670 0.83862701E+01 0.84589971E+02 1.966834 1.759189 -1.468962 2.180357 0.992543 3.975753 11.859853 0.438802 1.383845 -0.684650 -0.045411 0.012473 0.018559 0.050618 -0.006151 -0.008187 -0.003271 0.001866 -0.008585 -0.012083 0.002427 0.009656 2.080772 2.863015 -0.506914 -0.394733 1.673021 0.016427 1.706278 0.000000 10 H 0.889810 4.066373 3.556731 0.116811 1.092111 0.86119471E+01 0.85442872E+02 1.708285 1.679592 -0.706828 2.528115 0.999392 3.437994 9.430200 0.502567 1.228393 -0.721880 -0.016897 -0.014750 0.012645 0.025748 0.004235 0.001283 -0.004088 0.002059 -0.010856 -0.007224 0.000779 0.006446 1.704780 1.793829 0.332312 -0.134896 1.764096 -0.139832 1.556416 -0.000000 11 H 2.197238 4.307167 2.658454 0.120169 1.060301 0.82289281E+01 0.81242729E+02 1.716088 1.673012 -0.770491 2.504125 0.998817 3.499934 9.780828 0.486384 1.275516 -0.710512 0.025711 -0.006748 -0.014676 0.030364 -0.004530 -0.007388 0.001002 0.004925 -0.001962 -0.007484 -0.002620 0.010104 1.729846 1.622009 -0.246644 -0.250226 1.603236 0.282146 1.964294 -0.000001 12 H 2.946485 5.939696 4.257973 0.095809 1.022574 0.81353804E+01 0.80852000E+02 1.723616 1.700729 -1.091443 2.347212 0.994468 3.823645 11.057685 0.462242 1.333287 -0.696064 0.024886 0.015948 -0.015083 0.033183 0.004606 -0.001841 -0.002498 0.004196 -0.002123 -0.005052 -0.001533 0.006585 1.721381 1.731575 0.379302 -0.011414 1.891704 -0.225943 1.540863 -0.000001 13 H 1.680626 5.595208 5.170396 0.092673 1.074182 0.88496575E+01 0.89378911E+02 1.748037 1.748519 -0.972449 2.396583 0.996335 3.804428 10.913872 0.468115 1.295524 -0.704547 -0.021863 0.006088 0.019279 0.029779 -0.006120 -0.002336 0.004976 0.001685 0.006841 -0.007914 -0.001074 0.008988 1.734649 1.863637 -0.167748 -0.289632 1.481711 0.104321 1.858601 -0.000000 14 H 3.831572 3.772738 4.623751 0.120761 1.056983 0.81652855E+01 0.79657894E+02 1.649869 1.618188 -0.627616 2.565568 0.999896 3.325429 8.941130 0.522073 1.202590 -0.728290 0.017761 -0.001146 -0.020240 0.026952 -0.001205 -0.005101 0.001021 0.007750 0.004748 -0.004868 -0.002822 0.007690 1.651638 1.781755 -0.278086 -0.204047 1.521488 0.144186 1.651670 -0.000001 15 H 2.537848 3.373869 5.482620 0.126141 1.127185 0.89540570E+01 0.90375274E+02 1.797619 1.754676 -0.925138 2.437787 0.997349 3.547641 10.055869 0.470621 1.289452 -0.707900 -0.022455 -0.017297 0.008054 0.029467 0.005228 0.001683 -0.000993 -0.000488 0.000073 -0.005863 0.000601 0.005262 1.804587 1.800818 0.300351 -0.048996 1.980809 -0.213326 1.632135 -0.000001 16 H 5.104131 5.953872 5.558403 0.136459 0.944578 0.69035882E+01 0.66474184E+02 1.691800 1.615294 -1.280595 2.285747 0.993880 3.687315 10.824119 0.448816 1.417292 -0.679085 0.014545 0.008937 -0.032232 0.036473 0.009759 0.000751 0.001171 -0.002071 0.019603 -0.013083 0.005169 0.007915 1.714964 1.579167 0.112145 -0.198772 1.506217 -0.291789 2.059508 -0.000001 17 H -4.531962 6.941294 7.486313 0.095018 1.108700 0.81665220E+01 0.81360462E+02 1.828514 1.714941 -1.193402 2.309839 0.994181 3.777840 10.992092 0.455237 1.350494 -0.692800 0.033532 0.035534 -0.007681 0.049457 0.017018 -0.002960 -0.000194 -0.006369 0.007057 -0.018711 0.002275 0.016435 1.870704 2.081238 0.527783 -0.010719 1.992944 0.025255 1.537931 0.000000 18 H 3.661652 4.592227 9.716343 0.104015 1.119194 0.82176259E+01 0.81664848E+02 1.821886 1.707783 -1.004098 2.407787 0.996674 3.605522 10.339430 0.463092 1.330915 -0.698166 -0.019375 -0.023232 0.043314 0.052832 0.010365 -0.004313 -0.008370 -0.001384 0.021312 -0.014316 -0.001826 0.016142 1.867326 1.582560 0.082331 -0.223218 1.553464 -0.184786 2.465953 -0.000000 19 H 2.742800 3.590428 7.849059 0.136122 0.974745 0.70238594E+01 0.68090356E+02 1.732204 1.630027 -1.504027 2.170480 0.992616 3.889083 11.546388 0.445401 1.418552 -0.677285 -0.023875 -0.025178 0.004551 0.034995 0.006137 0.002237 0.002885 0.005497 0.013116 -0.009026 0.001082 0.007945 1.780605 1.918185 0.463479 -0.099641 1.970209 -0.102803 1.453422 -0.000000 20 H 5.623674 -0.226429 2.118882 0.085067 1.307006 0.97527365E+01 0.10060649E+03 1.963466 1.814252 -1.239476 2.269048 0.994864 3.860639 11.079106 0.469144 1.265611 -0.710895 -0.040705 0.019559 -0.010130 0.046283 -0.010713 -0.009553 -0.007703 0.015968 -0.013538 -0.019721 0.002603 0.017118 2.028798 2.438892 -0.443692 0.453075 1.804025 -0.231913 1.843477 0.000001 21 H 1.840714 9.144240 4.103377 0.123055 1.056288 0.79195363E+01 0.77421321E+02 1.707600 1.644302 -0.819476 2.495369 0.999199 3.392962 9.426796 0.489385 1.280249 -0.710050 -0.033411 -0.003262 0.021058 0.039628 -0.007060 -0.008630 -0.012417 0.019952 -0.005585 -0.021973 0.006681 0.015292 1.722610 1.969180 0.065438 -0.374015 1.434486 0.021498 1.764163 0.000001 22 H 3.794016 8.049896 4.793504 0.107137 1.016548 0.74797536E+01 0.73221192E+02 1.750028 1.659790 -1.209797 2.301091 0.994053 3.804194 11.130824 0.453008 1.381181 -0.685896 0.001749 -0.019059 0.031992 0.037280 -0.003337 -0.003266 -0.008895 0.012613 0.016361 -0.014354 0.004267 0.010087 1.788567 1.442782 -0.020091 -0.019979 1.796098 -0.432372 2.126820 -0.000000 23 H 6.514096 -2.086070 7.916758 0.093231 1.069596 0.77372369E+01 0.76157623E+02 1.794836 1.675430 -1.160137 2.325344 0.994404 3.769384 10.951875 0.457384 1.360498 -0.690546 0.021873 -0.042209 0.010501 0.048686 -0.006268 -0.007759 -0.007281 -0.003289 -0.034015 -0.017927 0.005707 0.012220 1.847654 1.616542 -0.355262 0.086207 2.345693 -0.259188 1.580727 0.000001 24 H -2.844349 -0.641045 6.445565 0.138236 0.961268 0.72227302E+01 0.69641106E+02 1.657845 1.612814 -0.984502 2.428958 0.997809 3.442025 9.787610 0.470374 1.350512 -0.694200 0.035999 -0.005666 -0.011034 0.038076 -0.003659 -0.007618 -0.008687 0.003036 -0.027715 -0.016831 0.007555 0.009275 1.663174 1.871408 -0.188595 -0.276933 1.525975 0.116920 1.592141 0.000001 25 H 4.425240 1.843144 6.757789 0.128361 1.010654 0.72330061E+01 0.70255749E+02 1.750385 1.636925 -1.267860 2.286264 0.993644 3.708809 10.830311 0.453914 1.389216 -0.684498 -0.019406 0.024849 -0.009595 0.032956 -0.006023 -0.005563 -0.010399 0.003084 -0.010827 -0.015724 0.006419 0.009305 1.804540 1.727012 -0.480499 0.048024 2.277658 -0.254049 1.408951 -0.000001 26 H 3.509674 0.412981 8.314870 0.107945 1.203670 0.83862626E+01 0.84589873E+02 1.966833 1.759188 -1.468962 2.180357 0.992543 3.975752 11.859847 0.438802 1.383845 -0.684650 -0.045411 0.014083 0.017369 0.050618 -0.006022 -0.008282 -0.003650 0.003101 -0.004879 -0.012083 0.002427 0.009656 2.080770 2.863014 -0.228641 -0.600416 1.694199 0.022927 1.685098 0.000000 27 H 6.104660 2.207199 4.930923 0.116812 1.092110 0.86119414E+01 0.85442803E+02 1.708284 1.679591 -0.706828 2.528116 0.999392 3.437993 9.430197 0.502567 1.228393 -0.721880 -0.016897 0.016416 -0.010391 0.025748 -0.000016 0.004425 -0.004618 0.003786 -0.005675 -0.007224 0.000779 0.006445 1.704780 1.793828 -0.226456 0.278111 1.652731 -0.174009 1.667780 -0.000000 28 H 7.412088 1.277807 4.897578 0.120169 1.060301 0.82289242E+01 0.81242683E+02 1.716088 1.673011 -0.770491 2.504125 0.998817 3.499934 9.780828 0.486384 1.275516 -0.710512 0.025711 -0.012050 -0.010756 0.030364 -0.005734 -0.006498 0.001245 0.004133 -0.004338 -0.007484 -0.002620 0.010104 1.729846 1.622009 -0.166853 -0.309204 1.774944 0.334842 1.792584 -0.000001 29 H -2.268365 2.327977 6.927542 0.095808 1.022573 0.81353711E+01 0.80851891E+02 1.723616 1.700729 -1.091443 2.347212 0.994468 3.823644 11.057684 0.462242 1.333288 -0.696063 0.024886 -0.019098 0.010822 0.033183 -0.003111 0.003863 -0.001777 0.001848 -0.009168 -0.005052 -0.001533 0.006585 1.721381 1.731575 -0.122193 0.359262 1.697804 -0.285449 1.734762 -0.000001 30 H -3.534224 3.301316 6.865906 0.092673 1.074182 0.88496640E+01 0.89378991E+02 1.748037 1.748519 -0.972449 2.396583 0.996335 3.804429 10.913875 0.468115 1.295524 -0.704547 -0.021863 0.016645 0.011476 0.029779 -0.000438 -0.006536 0.005315 0.000580 0.003528 -0.007914 -0.001074 0.008988 1.734650 1.863637 -0.227671 -0.245340 1.767642 0.192070 1.572671 -0.000000 31 H -1.383278 3.313412 4.963257 0.120762 1.056982 0.81652731E+01 0.79657740E+02 1.649868 1.618186 -0.627616 2.565569 0.999896 3.325426 8.941119 0.522073 1.202590 -0.728290 0.017761 -0.019013 -0.007033 0.026952 -0.004523 -0.002648 0.002598 0.002612 -0.010667 -0.004868 -0.002822 0.007690 1.651636 1.781753 -0.113482 -0.325713 1.559582 0.155877 1.613573 -0.000001 32 H -2.677002 4.251509 4.833921 0.126142 1.127185 0.89540509E+01 0.90375198E+02 1.797618 1.754675 -0.925137 2.437787 0.997349 3.547640 10.055866 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8.692241 7.386334 0.170277 2.028351 0.998841 30.158264 87.815213 0.603562 0.419629 -1.062598 0.007988 -0.003368 0.013357 0.015924 0.009339 -0.005297 0.008338 0.037011 -0.038136 -0.023011 -0.004346 0.027358 9.290077 8.264164 -0.432528 -2.249858 11.215154 -2.772823 8.390912 -0.000004 66 C 6.112132 0.780828 6.420203 0.182133 28.750328 0.38759888E+03 0.88286257E+04 8.302877 6.674700 -0.120363 1.985687 0.999331 25.394945 71.173735 0.623854 0.431035 -1.058169 0.024301 0.026043 -0.012811 0.037854 0.022366 0.005420 -0.005276 -0.004444 -0.004316 -0.024260 0.001062 0.023198 9.227896 9.319862 0.761498 -2.877408 11.154558 -3.026156 7.209269 -0.000003 67 C 4.892646 1.051374 6.996151 -0.195810 32.364789 0.45117322E+03 0.10716779E+05 8.837273 7.098650 0.101963 2.012552 0.998522 29.698057 86.104256 0.615667 0.418832 -1.061581 -0.019684 -0.007808 0.005606 0.021906 0.006602 0.015525 0.000340 -0.007568 -0.018677 -0.019831 0.004158 0.015673 9.681231 10.933956 -0.331734 -3.208310 10.501335 -2.875456 7.608403 -0.000003 68 C 4.341823 0.185619 7.915748 0.110989 27.351475 0.34005466E+03 0.75600185E+04 8.064680 6.261564 -0.026125 2.013558 0.999226 26.093250 74.272291 0.637212 0.432363 -1.048454 0.029458 -0.037309 -0.019773 0.051485 0.002543 0.027211 0.035459 0.012934 0.020207 -0.043535 -0.003896 0.047431 8.983159 10.293291 -0.602860 -2.767325 9.805309 -2.591861 6.850876 -0.000001 69 C 6.783878 1.758204 5.494038 -0.243529 28.480593 0.44288214E+03 0.10479390E+05 8.127683 6.963710 -0.093463 1.958898 0.998291 29.775117 86.382581 0.630426 0.410605 -1.066023 0.032456 0.035891 0.070013 0.085108 0.008903 -0.003572 -0.013905 0.004933 -0.078239 -0.030764 0.005805 0.024960 8.902054 7.783557 2.833289 -0.402982 11.079178 -0.095507 7.843427 -0.000003 70 C -2.885429 2.798345 6.312693 -0.141462 27.174136 0.42859039E+03 0.10088271E+05 8.005157 6.916073 -0.037782 1.982217 0.998710 29.120451 85.082652 0.621762 0.418512 -1.057810 0.007141 -0.005986 -0.105866 0.106275 0.024991 -0.001675 0.001324 -0.015706 -0.075023 -0.025397 -0.013304 0.038700 8.896730 8.555926 3.815892 0.129669 11.701354 -0.124135 6.432909 -0.000005 71 C -2.078747 3.795848 5.476962 -0.247796 28.850114 0.44027823E+03 0.10403605E+05 8.207327 6.944560 -0.071792 1.968220 0.997950 29.736714 86.244280 0.631039 0.410765 -1.065798 -0.030018 -0.033100 0.071833 0.084597 0.009644 0.011117 -0.000976 -0.023099 -0.069561 -0.028063 0.001245 0.026819 9.077235 8.557759 3.457405 -0.005426 10.973651 0.176292 7.700297 -0.000002 72 C -1.428467 4.816302 6.374228 0.177994 29.040476 0.39523503E+03 0.90466245E+04 8.365112 6.749022 0.012001 2.027530 0.999199 25.460236 71.532387 0.619181 0.432173 -1.057466 -0.020570 -0.029691 -0.012982 0.038382 0.014513 -0.000698 0.011173 -0.001750 -0.001061 -0.018447 0.000192 0.018255 9.250211 8.106554 1.202974 3.215806 11.748273 1.855093 7.895806 -0.000003 73 C -0.447359 4.455317 7.306658 -0.205548 31.843254 0.47632550E+03 0.11450210E+05 8.695552 7.280286 0.233144 2.053508 0.998559 29.841295 86.579925 0.610622 0.417277 -1.064286 0.008918 0.003000 0.004383 0.010380 -0.003672 -0.013274 0.008425 -0.011682 -0.041837 -0.022551 0.003579 0.018972 9.267262 8.608633 0.120682 3.447280 10.426117 1.490468 8.767037 -0.000004 74 C 0.028764 5.391299 8.199175 0.079842 25.796531 0.35389912E+03 0.79328857E+04 7.641647 6.333785 0.244727 2.086321 0.999820 26.610028 75.625151 0.642800 0.425088 -1.054743 -0.027103 0.034673 -0.018599 0.047778 -0.009345 -0.010164 -0.024468 0.029857 0.012642 -0.036719 0.014581 0.022138 8.147631 7.166027 -0.491065 2.546883 9.651155 1.553309 7.625711 -0.000003 75 C -1.282436 7.031086 7.277759 0.095431 25.707942 0.34832840E+03 0.77901137E+04 7.706321 6.335694 0.101410 2.047254 0.999516 26.448029 75.489542 0.633754 0.432146 -1.048656 0.018021 -0.031942 0.018644 0.041142 -0.014833 -0.025496 -0.032294 0.014957 -0.027985 -0.051677 0.020251 0.031426 8.305769 7.080700 -0.208701 2.833038 9.538806 1.717921 8.297800 -0.000001 76 C -1.827790 6.148832 6.365842 -0.199842 32.822650 0.48422878E+03 0.11720938E+05 8.977856 7.414517 -0.002387 1.977017 0.998102 30.213203 88.770282 0.594358 0.425742 -1.055997 -0.001551 0.019231 0.008430 0.021054 0.006095 -0.005478 -0.008843 0.014401 0.016749 -0.014638 -0.000419 0.015057 9.687088 8.028690 -0.351276 2.956919 11.786623 1.599199 9.245950 -0.000004 77 N 2.313764 1.749975 -0.007881 -0.254304 38.068888 0.53913694E+03 0.13130484E+05 9.351265 7.476251 0.161416 2.058365 0.999377 28.576543 78.712301 0.646881 0.388776 -1.102850 -0.000508 0.137044 -0.057545 0.148636 -0.004891 -0.005832 0.024644 0.094235 0.008024 -0.058453 0.011111 0.047341 10.378260 14.441365 -1.542919 -1.623750 11.147352 -0.760819 5.546062 -0.000003 78 N -0.281844 8.191693 1.502517 -0.237616 35.304494 0.51577285E+03 0.12412014E+05 8.930994 7.332991 0.129339 2.069816 0.998240 27.652337 75.491717 0.651009 0.390963 -1.102289 0.053851 -0.123223 0.047434 0.142597 0.026287 -0.044325 0.011115 0.071829 0.026900 -0.059964 -0.007868 0.067832 9.782587 11.365136 -1.860093 -1.775398 8.913164 -2.822760 9.069460 -0.000003 79 N -5.603206 5.897987 8.784015 -0.251182 34.429040 0.54205932E+03 0.13216715E+05 8.783589 7.540647 0.012083 2.022800 0.998457 28.224154 77.732253 0.638598 0.393370 -1.099848 -0.058853 -0.063411 -0.127576 0.154144 0.013783 -0.045299 -0.043159 0.003733 -0.075322 -0.067018 -0.001311 0.068328 9.335116 8.196470 3.056411 -0.519285 8.507928 0.157163 11.300951 -0.000001 80 N 7.528614 -0.520952 1.670653 -0.254304 38.068896 0.53913726E+03 0.13130494E+05 9.351266 7.476253 0.161415 2.058365 0.999377 28.576544 78.712303 0.646881 0.388776 -1.102850 -0.000508 -0.095219 0.114130 0.148636 -0.004140 -0.006386 0.034742 0.061331 -0.090688 -0.058453 0.011111 0.047341 10.378261 14.441358 -1.099624 -1.951406 6.454977 -2.200868 10.238447 -0.000003 81 N 4.933006 -0.966927 8.272027 -0.237616 35.304492 0.51577280E+03 0.12412012E+05 8.930994 7.332992 0.129339 2.069816 0.998240 27.652337 75.491720 0.651009 0.390963 -1.102289 0.053851 0.081499 -0.103884 0.142597 -0.050087 0.012126 0.023047 0.032949 -0.089741 -0.059964 -0.007868 0.067832 9.782586 11.365138 -1.151548 -2.299114 10.639434 -2.292981 7.343187 -0.000003 82 N -0.388356 6.667083 8.215544 -0.251182 34.429022 0.54205879E+03 0.13216699E+05 8.783586 7.540644 0.012083 2.022800 0.998457 28.224151 77.732243 0.638598 0.393370 -1.099848 -0.058853 -0.103358 -0.098049 0.154144 -0.047349 -0.000114 -0.045768 0.012237 -0.049811 -0.067018 -0.001311 0.068328 9.335113 8.196468 -1.393144 2.769559 10.972377 0.913475 8.836494 -0.000001 83 O 0.781504 -2.879664 10.010177 -0.560655 40.967747 0.62710209E+03 0.15673929E+05 9.502363 7.846904 0.143392 2.094367 0.993825 28.195924 75.686772 0.665544 0.368205 -1.131282 -0.007506 0.012859 -0.014533 0.020806 0.047146 -0.002583 -0.007271 -0.094969 0.077016 -0.079752 0.023717 0.056035 10.616094 9.258499 0.763472 -0.103682 15.576957 -2.621733 7.012827 -0.000002 84 O 2.026288 -1.110355 9.497079 -0.496861 37.151054 0.53581758E+03 0.12901270E+05 8.999631 7.292333 0.075803 2.098562 0.993413 26.956649 71.479967 0.683508 0.372175 -1.126031 -0.009179 -0.009276 -0.012892 0.018344 0.027870 -0.005826 -0.001631 0.077638 0.009477 -0.049368 0.002327 0.047041 10.131122 15.788994 1.365088 -1.775349 8.734011 -0.959262 5.870362 -0.000002 85 O 1.586619 2.007623 9.412404 -0.601754 32.900689 0.53443298E+03 0.12820347E+05 8.001616 7.095844 0.859051 2.293377 0.998707 28.706775 75.224666 0.722692 0.353302 -1.144270 0.019796 -0.016544 -0.045314 0.052143 -0.004987 0.070157 0.029469 -0.054446 -0.153782 -0.105466 0.039140 0.066326 8.389028 8.464227 2.888995 1.060469 9.834645 1.867476 6.868212 0.000006 86 O 1.195458 1.068452 7.425081 -0.605528 30.792206 0.51846912E+03 0.12341374E+05 7.598197 6.955784 0.887452 2.296008 0.999443 28.738847 74.976080 0.735301 0.349946 -1.147198 0.032986 0.002227 0.037148 0.049729 -0.081665 -0.008012 0.001204 -0.019896 0.142991 -0.106277 0.044976 0.061301 7.730555 7.013237 -0.113426 -1.804931 6.322219 0.100296 9.856209 0.000005 87 O 5.996354 10.414524 0.183899 -0.560655 40.967753 0.62710235E+03 0.15673937E+05 9.502365 7.846906 0.143391 2.094367 0.993825 28.195921 75.686765 0.665544 0.368205 -1.131282 -0.007505 -0.017666 0.008029 0.020806 -0.016302 0.044314 -0.008537 -0.090844 0.089393 -0.079752 0.023717 0.056035 10.616096 9.258502 -0.323110 0.699454 9.220651 -4.572427 13.369135 -0.000002 88 O -3.188562 9.404914 1.724813 -0.496861 37.151055 0.53581770E+03 0.12901274E+05 8.999631 7.292334 0.075803 2.098562 0.993413 26.956649 71.479968 0.683507 0.372175 -1.126031 -0.009179 -0.009604 -0.012651 0.018344 -0.013746 0.024934 0.010867 0.036915 -0.112692 -0.049368 0.002327 0.047041 10.131122 15.788993 -2.097725 0.784153 6.654950 -1.597307 7.949424 -0.000002 89 O -3.628231 8.409196 4.680739 -0.601752 32.900661 0.53443253E+03 0.12820333E+05 8.001610 7.095840 0.859052 2.293377 0.998707 28.706765 75.224622 0.722693 0.353302 -1.144270 0.019796 -0.038466 -0.029110 0.052143 0.068533 0.015816 -0.004806 0.057237 0.181266 -0.105467 0.039141 0.066326 8.389021 8.464219 0.166213 3.072985 6.075983 0.713979 10.626862 0.000006 90 O 6.410308 6.784866 3.199846 -0.605526 30.792177 0.51846839E+03 0.12341352E+05 7.598191 6.955779 0.887453 2.296009 0.999443 28.738841 74.976052 0.735301 0.349946 -1.147198 0.032986 0.034860 0.013028 0.049729 0.016300 -0.080422 0.018259 -0.075470 -0.023733 -0.106277 0.044975 0.061301 7.730549 7.013231 -1.692226 -0.637974 9.495756 1.074222 6.682660 0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000086 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= 8610 The rms potential error without charges in kcal/mol is= 11.57858 The rms potential error with partial charges in kcal/mol is= 0.86997 The RRMSE value at monopole order= 0.07514 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.87972 The RRMSE value at monopole order with cloud penetration is= 0.07598 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.37657 The RRMSE value at dipole order= 0.03252 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.36457 The RRMSE value at dipole order with cloud penetration= 0.03149 ****************************************************** 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.