292 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.043900 0.000000 0.000000 }, { 0.000000 16.695000 0.000000 }, { 0.000000 0.000000 26.523000 }] Cd 0.203578 9.843873 23.602022 1.109162 Cd 4.291602 0.421883 0.581119 0.902088 Cd 4.322261 2.132619 20.032557 0.890315 Cd 4.318372 1.496373 23.602022 1.109163 Cd 0.230348 8.769383 0.581119 0.902088 Cd 0.199689 10.480119 20.032557 0.890315 Cd 8.840322 6.851127 10.340522 1.109162 Cd 4.752298 16.273117 13.842619 0.902088 Cd 4.721639 14.562381 6.771057 0.890315 Cd 4.725528 15.198627 10.340522 1.109163 Cd 8.813552 7.925617 13.842619 0.902088 Cd 8.844211 6.214881 6.771057 0.890315 H 3.449343 6.496024 23.674430 0.103422 H 4.549986 7.900074 25.899710 0.110809 H 4.580735 8.430975 24.422378 0.118418 H 6.013289 6.646280 23.791131 0.096777 H 6.811865 5.143730 25.443514 0.107903 H 5.954504 5.866623 0.018566 0.113303 H 4.879184 4.412488 24.350766 0.088270 H 2.709552 4.901652 25.196850 0.109628 H 3.322729 5.713029 26.393037 0.101307 H 5.921041 12.928608 23.106838 0.086991 H 4.588875 11.729907 20.894819 0.111513 H 4.573500 11.142243 22.350932 0.115079 H 3.447535 13.052151 23.133361 0.091469 H 2.718596 14.699947 21.663986 0.107570 H 3.389654 13.952012 20.457190 0.110740 H 4.803215 15.042195 22.650642 0.087784 H 6.764837 14.492930 21.608288 0.105999 H 5.973496 13.818452 20.435971 0.105424 H 4.899081 0.370629 17.335433 0.113375 H 3.673632 1.240439 16.887194 0.113570 H 3.703477 3.612798 17.213427 0.114663 H 4.978667 4.292285 17.826108 0.120928 H 6.906826 1.487525 18.279652 0.117756 H 6.875173 3.048507 18.452051 0.119715 H 7.056955 3.844859 15.083630 0.106983 H 6.973751 4.464243 16.521177 0.102744 H 7.063286 1.482516 14.821052 0.105272 H 6.992743 0.552604 16.078243 0.101107 H 3.828283 2.662853 14.982843 0.113165 H 5.155023 2.751336 14.152673 0.118437 H 1.072607 14.843525 23.674430 0.103422 H -0.028036 16.247574 25.899710 0.110809 H 8.985115 0.083475 24.422378 0.118418 H 7.552561 14.993780 23.791131 0.096777 H 6.753985 13.491229 25.443514 0.107903 H 7.611346 14.214123 0.018566 0.113303 H 8.686666 12.759989 24.350766 0.088270 H 1.812398 13.249152 25.196850 0.109628 H 1.199221 14.060529 26.393037 0.101307 H 7.644809 4.581108 23.106838 0.086991 H 8.976975 3.382407 20.894819 0.111513 H 8.992350 2.794743 22.350932 0.115079 H 1.074415 4.704651 23.133361 0.091469 H 1.803354 6.352448 21.663986 0.107571 H 1.132296 5.604512 20.457190 0.110740 H 8.762635 6.694695 22.650642 0.087784 H 6.801013 6.145429 21.608288 0.105999 H 7.592354 5.470951 20.435971 0.105424 H 8.666769 8.718129 17.335433 0.113375 H 0.848318 9.587938 16.887194 0.113570 H 0.818473 11.960298 17.213427 0.114663 H 8.587183 12.639784 17.826108 0.120928 H 6.659024 9.835024 18.279652 0.117756 H 6.690677 11.396007 18.452051 0.119715 H 6.508895 12.192358 15.083630 0.106983 H 6.592099 12.811743 16.521177 0.102744 H 6.502564 9.830016 14.821052 0.105272 H 6.573107 8.900105 16.078243 0.101107 H 0.693667 11.010352 14.982843 0.113165 H 8.410827 11.098836 14.152673 0.118437 H 4.144819 16.324371 4.073933 0.113375 H 5.370268 15.454562 3.625694 0.113570 H 5.340423 13.082202 3.951927 0.114663 H 4.065233 12.402716 4.564608 0.120928 H 2.137074 15.207476 5.018152 0.117756 H 2.168727 13.646493 5.190551 0.119715 H 1.986945 12.850142 1.822130 0.106983 H 2.070149 12.230757 3.259677 0.102744 H 1.980614 15.212484 1.559552 0.105272 H 2.051157 16.142395 2.816743 0.101107 H 5.215617 14.032148 1.721343 0.113165 H 3.888877 13.943664 0.891173 0.118437 H 5.594557 10.198976 10.412930 0.103422 H 4.493914 8.794926 12.638210 0.110809 H 4.463165 8.264025 11.160878 0.118418 H 3.030611 10.048720 10.529631 0.096777 H 2.232035 11.551270 12.182014 0.107903 H 3.089396 10.828377 13.280066 0.113303 H 4.164716 12.282512 11.089266 0.088270 H 6.334348 11.793348 11.935350 0.109628 H 5.721171 10.981971 13.131537 0.101307 H 3.122859 3.766392 9.845338 0.086991 H 4.455025 4.965093 7.633319 0.111513 H 4.470400 5.552757 9.089432 0.115079 H 5.596365 3.642849 9.871861 0.091469 H 6.325304 1.995053 8.402486 0.107570 H 5.654246 2.742989 7.195690 0.110740 H 4.240685 1.652805 9.389142 0.087784 H 2.279063 2.202071 8.346788 0.105999 H 3.070404 2.876549 7.174472 0.105424 H 0.377131 7.976871 4.073933 0.113375 H 8.195582 7.107062 3.625694 0.113570 H 8.225427 4.734702 3.951927 0.114663 H 0.456717 4.055216 4.564608 0.120928 H 2.384876 6.859976 5.018152 0.117756 H 2.353223 5.298993 5.190551 0.119715 H 2.535005 4.502642 1.822130 0.106983 H 2.451801 3.883257 3.259677 0.102744 H 2.541336 6.864984 1.559552 0.105272 H 2.470793 7.794896 2.816743 0.101107 H 8.350233 5.684648 1.721343 0.113165 H 0.633073 5.596164 0.891173 0.118437 H 7.971293 1.851476 10.412930 0.103422 H 0.028036 0.447426 12.638210 0.110809 H 0.058785 16.611525 11.160878 0.118418 H 1.491339 1.701221 10.529631 0.096777 H 2.289915 3.203771 12.182014 0.107903 H 1.432554 2.480877 13.280066 0.113303 H 0.357234 3.935012 11.089266 0.088270 H 7.231502 3.445848 11.935350 0.109628 H 7.844679 2.634471 13.131537 0.101307 H 1.399091 12.113892 9.845338 0.086991 H 0.066925 13.312593 7.633319 0.111513 H 0.051550 13.900257 9.089432 0.115079 H 7.969485 11.990349 9.871861 0.091469 H 7.240546 10.342553 8.402486 0.107571 H 7.911604 11.090488 7.195690 0.110740 H 0.281265 10.000305 9.389142 0.087784 H 2.242887 10.549571 8.346788 0.105999 H 1.451546 11.224049 7.174472 0.105424 C 2.182293 7.592886 24.873269 0.633693 C 3.409550 6.738102 24.621301 -0.099209 C 4.608771 7.631284 24.968752 -0.212783 C 5.949077 6.900044 24.735350 -0.108892 C 5.983444 5.621207 25.605304 -0.229309 C 4.803215 4.716337 25.279071 -0.105011 C 3.442108 5.480969 25.459428 -0.228188 C 7.096748 7.816599 25.077497 0.651284 C 4.784223 3.505950 26.196767 0.639974 C 7.120262 11.763297 21.915955 0.651271 C 5.931894 12.704895 22.152010 -0.107356 C 4.613293 11.961968 21.836386 -0.219744 C 3.407742 12.838455 22.178533 -0.098972 C 2.143404 12.013722 21.929216 0.642910 C 3.463814 14.133987 21.406713 -0.222945 C 4.780606 14.856881 21.690509 -0.097011 C 5.955408 14.008774 21.385495 -0.230651 C 4.809546 16.200828 20.979693 0.641087 C 4.641329 1.223744 16.953502 -0.057318 C 4.672079 3.572730 17.253211 -0.060963 C 6.583959 2.313927 17.887111 -0.057510 C 6.673494 3.726324 15.966846 -0.045064 C 6.680729 1.392363 15.706921 -0.061605 C 4.795980 2.649497 15.049150 -0.047071 C 2.339657 15.940386 24.873269 0.633693 C 1.112400 15.085602 24.621301 -0.099209 C 8.957079 15.978785 24.968752 -0.212783 C 7.616773 15.247544 24.735350 -0.108892 C 7.582406 13.968707 25.605304 -0.229309 C 8.762635 13.063837 25.279071 -0.105011 C 1.079842 13.828469 25.459428 -0.228188 C 6.469102 16.164099 25.077497 0.651284 C 8.781627 11.853450 26.196767 0.639974 C 6.445588 3.415797 21.915955 0.651271 C 7.633956 4.357395 22.152010 -0.107356 C 8.952557 3.614467 21.836386 -0.219744 C 1.114208 4.490955 22.178533 -0.098972 C 2.378546 3.666222 21.929216 0.642910 C 1.058136 5.786487 21.406713 -0.222945 C 8.785244 6.509380 21.690509 -0.097011 C 7.610442 5.661275 21.385495 -0.230651 C 8.756304 7.853328 20.979693 0.641087 C 8.924521 9.571244 16.953502 -0.057318 C 8.893771 11.920230 17.253211 -0.060963 C 6.981891 10.661427 17.887111 -0.057510 C 6.892356 12.073824 15.966846 -0.045064 C 6.885121 9.739863 15.706921 -0.061605 C 8.769870 10.996996 15.049150 -0.047071 C 4.402571 15.471257 3.692002 -0.057318 C 4.371821 13.122270 3.991712 -0.060963 C 2.459941 14.381073 4.625611 -0.057510 C 2.370406 12.968676 2.705346 -0.045064 C 2.363171 15.302637 2.445421 -0.061605 C 4.247920 14.045504 1.787650 -0.047071 C 6.861607 9.102114 11.611769 0.633693 C 5.634350 9.956898 11.359801 -0.099209 C 4.435129 9.063716 11.707252 -0.212783 C 3.094823 9.794957 11.473850 -0.108892 C 3.060456 11.073794 12.343804 -0.229309 C 4.240685 11.978663 12.017571 -0.105011 C 5.601792 11.214032 12.197928 -0.228188 C 1.947152 8.878401 11.815997 0.651284 C 4.259677 13.189050 12.935267 0.639974 C 1.923638 4.931703 8.654455 0.651271 C 3.112006 3.990105 8.890510 -0.107356 C 4.430607 4.733032 8.574886 -0.219744 C 5.636158 3.856545 8.917033 -0.098972 C 6.900496 4.681278 8.667716 0.642910 C 5.580086 2.561013 8.145213 -0.222945 C 4.263294 1.838120 8.429009 -0.097011 C 3.088492 2.686225 8.123995 -0.230651 C 4.234354 0.494172 7.718193 0.641087 C 0.119379 7.123756 3.692002 -0.057318 C 0.150129 4.774770 3.991712 -0.060963 C 2.062009 6.033573 4.625611 -0.057510 C 2.151544 4.621176 2.705346 -0.045064 C 2.158779 6.955137 2.445421 -0.061605 C 0.274030 5.698004 1.787650 -0.047071 C 6.704243 0.754614 11.611769 0.633693 C 7.931500 1.609398 11.359801 -0.099209 C 0.086821 0.716216 11.707252 -0.212783 C 1.427127 1.447457 11.473850 -0.108892 C 1.461494 2.726293 12.343804 -0.229309 C 0.281265 3.631163 12.017571 -0.105011 C 7.964058 2.866532 12.197928 -0.228189 C 2.574798 0.530901 11.815997 0.651284 C 0.262273 4.841550 12.935267 0.639974 C 2.598312 13.279203 8.654455 0.651271 C 1.409944 12.337605 8.890510 -0.107356 C 0.091343 13.080533 8.574886 -0.219744 C 7.929692 12.204045 8.917033 -0.098972 C 6.665354 13.028778 8.667716 0.642910 C 7.985764 10.908513 8.145213 -0.222945 C 0.258656 10.185620 8.429009 -0.097011 C 1.433458 11.033726 8.123995 -0.230651 C 0.287596 8.841672 7.718193 0.641087 N 5.078150 2.290554 17.831413 -0.128911 N 5.231896 3.768062 15.863406 -0.175048 N 7.158247 2.475868 16.534438 -0.158985 N 5.223757 1.345617 15.590219 -0.142975 N 8.487700 10.638054 17.831413 -0.128911 N 8.333954 12.115562 15.863406 -0.175048 N 6.407603 10.823368 16.534438 -0.158985 N 8.342093 9.693117 15.590219 -0.142975 N 3.965750 14.404446 4.569913 -0.128911 N 3.812004 12.926939 2.601906 -0.175048 N 1.885653 14.219131 3.272938 -0.158986 N 3.820143 15.349383 2.328719 -0.142975 N 0.556200 6.056946 4.569913 -0.128911 N 0.709946 4.579439 2.601906 -0.175048 N 2.636297 5.871632 3.272938 -0.158985 N 0.701807 7.001883 2.328719 -0.142975 O 1.989658 8.579560 24.109407 -0.590937 O 4.472209 2.380707 25.759138 -0.601724 O 7.651139 8.377551 24.125321 -0.574539 O 7.546230 11.127217 22.844260 -0.574827 O 4.221693 0.489164 21.527923 -0.602047 O 1.660460 11.394338 22.876088 -0.576378 O 1.448833 7.337453 25.867882 -0.588674 O 7.370778 7.943481 26.324078 -0.589366 O 7.549848 11.726568 20.709158 -0.607159 O 1.724672 11.966976 20.714463 -0.601028 O 5.343136 16.317693 19.865727 -0.585113 O 5.129700 3.711299 0.851388 -0.594589 O 2.532292 0.232060 24.109407 -0.590937 O 0.049741 10.728207 25.759138 -0.601724 O 5.914711 0.030051 24.125321 -0.574539 O 6.019620 2.779718 22.844260 -0.574827 O 0.300257 8.836664 21.527923 -0.602047 O 2.861490 3.046838 22.876088 -0.576378 O 3.073117 15.684953 25.867882 -0.588674 O 6.195072 16.290981 26.324078 -0.589366 O 6.016002 3.379068 20.709158 -0.607159 O 2.797278 3.619476 20.714463 -0.601028 O 8.222714 7.970193 19.865727 -0.585114 O 8.436150 12.058799 0.851388 -0.594589 O 7.054242 8.115439 10.847907 -0.590937 O 4.571691 14.314293 12.497638 -0.601724 O 1.392761 8.317449 10.863821 -0.574539 O 1.497670 5.567783 9.582760 -0.574827 O 4.822207 16.205837 8.266423 -0.602047 O 7.383440 5.300663 9.614588 -0.576378 O 7.595067 9.357547 12.606382 -0.588674 O 1.673121 8.751519 13.062578 -0.589366 O 1.494052 4.968432 7.447658 -0.607159 O 7.319228 4.728024 7.452963 -0.601028 O 3.700764 0.377307 6.604227 -0.585113 O 3.914200 12.983701 14.112888 -0.594589 O 6.511608 16.462940 10.847907 -0.590937 O 8.994159 5.966793 12.497638 -0.601724 O 3.129189 -0.030051 10.863821 -0.574539 O 3.024280 13.915283 9.582760 -0.574827 O 8.743643 7.858337 8.266423 -0.602047 O 6.182410 13.648163 9.614588 -0.576378 O 5.970783 1.010047 12.606382 -0.588674 O 2.848829 0.404019 13.062578 -0.589366 O 3.027898 13.315932 7.447658 -0.607159 O 6.246622 13.075524 7.452963 -0.601028 O 0.821186 8.724807 6.604227 -0.585113 O 0.607750 4.636202 14.112888 -0.594589 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 0.203578 9.843873 23.602022 1.109162 180.597304 0.40546996E+04 0.15123336E+06 24.564969 20.274705 0.545964 1.923185 0.998550 73.433296 193.891150 0.431952 0.380173 -1.199233 0.007091 0.010205 -0.014810 0.019332 0.012254 -0.017047 0.073639 0.087707 -0.204399 -0.120388 0.040239 0.080149 28.843111 25.277744 0.130796 0.900078 34.723671 -3.010136 26.527917 -0.000007 2 Cd 4.291602 0.421883 0.581119 0.902088 150.631038 0.40722857E+04 0.15280174E+06 21.721984 19.938026 0.797533 1.952367 0.998887 79.053714 212.740168 0.445922 0.366064 -1.204699 0.017542 0.019242 -0.063806 0.068915 -0.063505 0.045279 0.075913 0.174174 -0.191616 -0.156874 0.014935 0.141939 23.634347 18.749550 3.763868 -3.776702 28.249098 -6.289711 23.904392 0.000007 3 Cd 4.322261 2.132619 20.032557 0.890315 142.612885 0.37878094E+04 0.13931054E+06 20.685604 18.964389 0.927300 2.004728 0.997255 77.714545 205.762279 0.467724 0.356058 -1.215400 -0.021648 0.034847 0.076911 0.087168 0.027367 0.065049 -0.041405 0.009612 -0.356090 -0.150639 0.059032 0.091607 22.775120 17.743089 -0.860599 -4.201528 20.502739 -0.997375 30.079533 0.000006 4 Cd 4.318372 1.496373 23.602022 1.109163 180.597297 0.40546998E+04 0.15123337E+06 24.564967 20.274705 0.545964 1.923185 0.998550 73.433296 193.891146 0.431952 0.380173 -1.199233 -0.007091 0.010205 -0.014810 0.019333 -0.012254 0.017047 0.073639 0.087707 -0.204399 -0.120388 0.040239 0.080149 28.843108 25.277739 -0.130798 -0.900075 34.723673 -3.010134 26.527913 -0.000007 5 Cd 0.230348 8.769383 0.581119 0.902088 150.631061 0.40722862E+04 0.15280176E+06 21.721986 19.938027 0.797533 1.952367 0.998887 79.053713 212.740171 0.445922 0.366064 -1.204699 -0.017542 0.019242 -0.063806 0.068915 0.063505 -0.045279 0.075913 0.174173 -0.191616 -0.156874 0.014935 0.141939 23.634351 18.749553 -3.763869 3.776704 28.249102 -6.289713 23.904397 0.000007 6 Cd 0.199689 10.480119 20.032557 0.890315 142.612878 0.37878093E+04 0.13931053E+06 20.685603 18.964389 0.927300 2.004728 0.997255 77.714544 205.762276 0.467724 0.356058 -1.215400 0.021648 0.034847 0.076911 0.087168 -0.027367 -0.065049 -0.041405 0.009612 -0.356090 -0.150639 0.059032 0.091607 22.775119 17.743089 0.860599 4.201528 20.502736 -0.997374 30.079532 0.000006 7 Cd 8.840322 6.851127 10.340522 1.109162 180.597311 0.40546994E+04 0.15123335E+06 24.564969 20.274704 0.545964 1.923185 0.998550 73.433297 193.891153 0.431952 0.380173 -1.199233 -0.007091 -0.010205 -0.014810 0.019332 0.012254 0.017047 -0.073639 0.087707 -0.204399 -0.120388 0.040239 0.080149 28.843112 25.277749 0.130797 -0.900077 34.723673 3.010137 26.527913 -0.000007 8 Cd 4.752298 16.273117 13.842619 0.902088 150.631072 0.40722863E+04 0.15280177E+06 21.721987 19.938028 0.797533 1.952367 0.998887 79.053718 212.740189 0.445922 0.366064 -1.204699 -0.017542 -0.019242 -0.063806 0.068915 -0.063505 -0.045279 -0.075913 0.174174 -0.191616 -0.156874 0.014935 0.141939 23.634352 18.749554 3.763867 3.776706 28.249102 6.289710 23.904399 0.000007 9 Cd 4.721639 14.562381 6.771057 0.890315 142.612862 0.37878093E+04 0.13931053E+06 20.685602 18.964389 0.927300 2.004728 0.997255 77.714544 205.762273 0.467724 0.356058 -1.215400 0.021648 -0.034847 0.076911 0.087168 0.027367 -0.065049 0.041405 0.009612 -0.356090 -0.150639 0.059032 0.091607 22.775116 17.743089 -0.860599 4.201527 20.502734 0.997370 30.079526 0.000006 10 Cd 4.725528 15.198627 10.340522 1.109163 180.597312 0.40546995E+04 0.15123335E+06 24.564968 20.274704 0.545964 1.923185 0.998550 73.433295 193.891145 0.431952 0.380173 -1.199233 0.007091 -0.010205 -0.014810 0.019332 -0.012254 -0.017047 -0.073639 0.087708 -0.204399 -0.120388 0.040239 0.080149 28.843112 25.277744 -0.130799 0.900075 34.723678 3.010137 26.527913 -0.000007 11 Cd 8.813552 7.925617 13.842619 0.902088 150.631038 0.40722853E+04 0.15280172E+06 21.721983 19.938024 0.797533 1.952367 0.998887 79.053714 212.740167 0.445922 0.366064 -1.204699 0.017542 -0.019242 -0.063806 0.068915 0.063505 0.045279 -0.075913 0.174174 -0.191616 -0.156874 0.014935 0.141939 23.634347 18.749550 -3.763866 -3.776704 28.249097 6.289710 23.904393 0.000007 12 Cd 8.844211 6.214881 6.771057 0.890315 142.612886 0.37878099E+04 0.13931056E+06 20.685604 18.964391 0.927300 2.004728 0.997255 77.714546 205.762284 0.467724 0.356058 -1.215400 -0.021648 -0.034847 0.076911 0.087168 -0.027367 0.065049 0.041405 0.009612 -0.356089 -0.150639 0.059032 0.091607 22.775120 17.743092 0.860600 -4.201529 20.502736 0.997370 30.079532 0.000006 13 H 3.449343 6.496024 23.674430 0.103422 1.028543 0.81827838E+01 0.80390659E+02 1.658262 1.650288 -0.676045 2.547766 0.999267 3.459399 9.533730 0.499519 1.248100 -0.716897 0.007546 -0.012853 -0.034371 0.037463 0.002268 -0.001013 0.002585 -0.006064 0.020701 -0.007466 -0.000261 0.007727 1.660033 1.559988 -0.002621 0.091003 1.487642 0.194820 1.932470 -0.000002 14 H 4.549986 7.900074 25.899710 0.110809 1.107629 0.91977930E+01 0.92834096E+02 1.733838 1.745309 -0.750565 2.511692 0.998945 3.473706 9.632211 0.488641 1.241916 -0.719403 0.000978 0.001765 0.026448 0.026525 -0.000148 -0.002820 0.001613 -0.001901 0.016132 -0.004485 -0.002010 0.006495 1.715779 1.619904 -0.009136 -0.085828 1.542211 0.161434 1.985223 -0.000001 15 H 4.580735 8.430975 24.422378 0.118418 1.022378 0.78070135E+01 0.75476547E+02 1.621746 1.589051 -0.763693 2.509310 0.999280 3.342302 9.009482 0.522344 1.212892 -0.725165 0.000777 0.022951 -0.021912 0.031741 0.002973 -0.001248 -0.004602 -0.009630 0.004236 -0.006366 -0.001903 0.008268 1.628226 1.484585 -0.015387 0.005487 1.917352 -0.372831 1.482741 -0.000003 16 H 6.013289 6.646280 23.791131 0.096777 0.996547 0.78620867E+01 0.77021831E+02 1.662959 1.647045 -0.885813 2.449046 0.996818 3.613509 10.179896 0.483198 1.293912 -0.705392 -0.000494 -0.011390 -0.033538 0.035422 -0.001769 -0.001095 0.001643 -0.001540 0.012681 -0.004043 -0.000939 0.004982 1.672226 1.573324 -0.018818 -0.214806 1.501929 0.204389 1.941426 -0.000002 17 H 6.811865 5.143730 25.443514 0.107903 1.070169 0.83101940E+01 0.81727743E+02 1.686471 1.651704 -0.645730 2.557377 0.999542 3.412937 9.324386 0.505898 1.231075 -0.721392 0.021813 -0.016333 -0.004950 0.027696 -0.005048 -0.000871 -0.001841 0.002733 -0.029309 -0.010182 0.000058 0.010124 1.702124 2.075308 -0.272637 -0.137741 1.567655 0.084454 1.463408 -0.000003 18 H 5.954504 5.866623 0.018566 0.113303 1.218273 0.10236391E+02 0.10687269E+03 1.878886 1.862673 -1.291460 2.254498 0.993565 3.840026 11.083486 0.461561 1.271035 -0.710192 -0.007201 0.006890 0.026379 0.028199 -0.005099 -0.001153 0.003795 0.004415 0.021467 -0.009540 0.000677 0.008862 1.878770 1.720326 0.089889 0.030678 1.684100 0.144077 2.231885 0.000000 19 H 4.879184 4.412488 24.350766 0.088270 1.042740 0.82862081E+01 0.82990844E+02 1.760860 1.726339 -1.200819 2.291073 0.993105 3.977426 11.666339 0.453423 1.348739 -0.691880 0.005348 -0.006067 -0.035651 0.036557 0.000739 -0.000775 -0.000913 -0.000533 0.016967 -0.003615 -0.002223 0.005837 1.788764 1.587956 -0.032231 -0.117150 1.714407 0.326742 2.063928 -0.000002 20 H 2.709552 4.901652 25.196850 0.109628 1.145909 0.91759078E+01 0.93229402E+02 1.814835 1.774042 -0.961299 2.411156 0.996364 3.655422 10.412683 0.468697 1.286204 -0.707993 -0.020610 -0.017129 -0.011824 0.029291 0.006856 0.002635 -0.004285 0.002096 -0.019447 -0.010268 0.000048 0.010219 1.833216 2.011613 0.332613 0.211045 1.835322 0.196880 1.652714 -0.000002 21 H 3.322729 5.713029 26.393037 0.101307 0.989271 0.75500151E+01 0.74045028E+02 1.721325 1.663545 -1.138731 2.322483 0.993434 3.867992 11.309467 0.454366 1.374525 -0.687067 0.003531 0.010246 0.024977 0.027227 0.003444 0.000591 0.002644 -0.003732 0.027404 -0.008527 -0.001280 0.009807 1.762935 1.541371 -0.103828 -0.277749 1.477494 0.165859 2.269939 -0.000000 22 H 5.921041 12.928608 23.106838 0.086991 1.066514 0.86463415E+01 0.86626139E+02 1.729412 1.718455 -0.916570 2.426803 0.996175 3.718102 10.546326 0.477325 1.280782 -0.708143 -0.002933 0.010772 0.032192 0.034073 0.002592 0.001484 0.000672 -0.002797 0.013217 -0.005240 0.000321 0.004920 1.740268 1.621769 -0.010968 0.150474 1.577022 0.200056 2.022012 -0.000003 23 H 4.588875 11.729907 20.894819 0.111513 1.104746 0.90273384E+01 0.90709557E+02 1.726813 1.724258 -0.878128 2.451525 0.997988 3.503923 9.701753 0.493556 1.235026 -0.720238 0.000176 -0.000012 -0.025814 0.025815 -0.001045 -0.002411 0.002410 -0.004689 0.018377 -0.005955 -0.001467 0.007422 1.718889 1.577424 -0.009954 -0.040271 1.515450 0.211614 2.063793 0.000001 24 H 4.573500 11.142243 22.350932 0.115079 1.017742 0.77932868E+01 0.75324481E+02 1.622055 1.592595 -0.666955 2.554443 0.999733 3.316532 8.944212 0.519241 1.220454 -0.723907 -0.000744 -0.022322 0.020724 0.030468 -0.000625 -0.000445 -0.004943 -0.006821 0.000962 -0.004211 -0.002735 0.006946 1.626619 1.463026 0.032426 -0.030052 1.948404 -0.347254 1.468428 -0.000003 25 H 3.447535 13.052151 23.133361 0.091469 1.079032 0.87823144E+01 0.88139405E+02 1.733551 1.725470 -0.886198 2.445868 0.996991 3.640104 10.260397 0.480073 1.271268 -0.711017 0.006214 0.009886 0.033153 0.035150 -0.003803 -0.000081 0.001512 -0.006239 0.017639 -0.007883 0.001531 0.006352 1.742968 1.653953 0.028149 -0.124188 1.565809 0.192917 2.009141 -0.000003 26 H 2.718596 14.699947 21.663986 0.107570 1.196388 0.95073494E+01 0.96778657E+02 1.824953 1.773157 -0.852730 2.462020 0.997515 3.542185 9.871575 0.485199 1.240127 -0.719493 -0.019799 0.017428 0.010550 0.028409 -0.005064 -0.001768 -0.000687 0.003130 -0.015091 -0.005923 -0.001974 0.007897 1.842124 2.099664 -0.365661 -0.269284 1.859603 0.167303 1.567106 -0.000001 27 H 3.389654 13.952012 20.457190 0.110740 1.237524 0.10315051E+02 0.10672274E+03 1.835436 1.821769 -0.974242 2.404845 0.996839 3.577895 9.918287 0.490653 1.206553 -0.727435 0.003005 -0.008589 -0.024141 0.025799 -0.003678 -0.000916 -0.001619 -0.000152 0.021570 -0.007491 0.000048 0.007443 1.827343 1.603591 0.081901 0.068141 1.630603 0.133516 2.247836 0.000004 28 H 4.803215 15.042195 22.650642 0.087784 1.025732 0.82617620E+01 0.82625712E+02 1.739207 1.721774 -1.172720 2.306599 0.993191 3.938529 11.516876 0.455148 1.345585 -0.692781 0.001874 0.000205 0.036120 0.036169 -0.003159 -0.001138 0.000534 0.004347 0.016344 -0.006559 0.000774 0.005785 1.759786 1.566412 0.019539 0.052976 1.672350 0.215706 2.040595 -0.000002 29 H 6.764837 14.492930 21.608288 0.105999 1.186853 0.94601697E+01 0.96146031E+02 1.813231 1.766935 -0.833571 2.470097 0.997573 3.538181 9.841683 0.486968 1.237581 -0.720107 0.021001 0.014515 0.008377 0.026868 0.004852 0.002387 0.000207 0.004989 -0.031393 -0.010786 -0.000118 0.010904 1.828399 2.138146 0.322389 0.261791 1.753607 0.137238 1.593444 -0.000001 30 H 5.973496 13.818452 20.435971 0.105424 1.218435 0.10016359E+02 0.10372798E+03 1.859421 1.825420 -1.213087 2.286828 0.993794 3.809140 10.853392 0.474103 1.247519 -0.715448 -0.006605 -0.006919 -0.023240 0.025131 0.002733 0.001718 0.005055 0.004159 0.022691 -0.008231 -0.001576 0.009807 1.871324 1.570492 -0.094027 -0.074284 1.715131 0.197819 2.328348 0.000002 31 H 4.899081 0.370629 17.335433 0.113375 1.280179 0.10135121E+02 0.10527363E+03 1.940643 1.853339 -1.247226 2.294074 0.993598 3.661716 10.450973 0.463984 1.270902 -0.712093 0.011183 -0.036775 0.016602 0.041870 0.000035 0.001291 -0.001756 -0.008428 -0.035065 -0.011952 0.001752 0.010199 1.972176 1.549435 -0.120105 0.066344 2.405614 -0.497374 1.961477 0.000005 32 H 3.673632 1.240439 16.887194 0.113570 1.161414 0.91596176E+01 0.91851802E+02 1.769464 1.727882 -0.761711 2.524409 0.999261 3.285528 8.921051 0.499705 1.222312 -0.726209 -0.041070 -0.001914 -0.003502 0.041264 0.005908 -0.000234 0.002222 0.014998 -0.014143 -0.008458 -0.003462 0.011920 1.764353 2.295868 0.063704 0.061501 1.459408 -0.027942 1.537783 0.000007 33 H 3.703477 3.612798 17.213427 0.114663 1.134851 0.87666176E+01 0.87086220E+02 1.747901 1.693871 -0.714041 2.544356 0.999683 3.286529 8.926578 0.502376 1.227326 -0.724351 -0.039163 0.007870 -0.004025 0.040148 -0.005001 0.001602 -0.001940 0.009400 -0.020110 -0.007332 -0.003176 0.010508 1.752806 2.317123 -0.140282 -0.014617 1.420683 0.045868 1.520612 0.000007 34 H 4.978667 4.292285 17.826108 0.120928 1.175848 0.90624798E+01 0.90776155E+02 1.791083 1.723007 -0.788553 2.516021 0.999253 3.303155 9.009319 0.497763 1.228452 -0.724179 0.010800 0.033186 0.022974 0.041782 -0.000034 0.001315 0.005518 -0.017857 -0.009684 -0.007897 -0.004592 0.012489 1.814899 1.534050 0.135092 0.122866 1.951875 0.478203 1.958772 0.000006 35 H 6.906826 1.487525 18.279652 0.117756 1.235336 0.98440012E+01 0.10094610E+03 1.867718 1.808879 -0.946526 2.439760 0.997209 3.446309 9.597823 0.479192 1.246461 -0.719538 0.020617 -0.032907 0.017502 0.042594 -0.009259 0.007922 -0.002945 0.003069 -0.020870 -0.011161 -0.004538 0.015699 1.884213 1.587313 -0.211279 0.179481 2.101332 -0.396058 1.963992 0.000005 36 H 6.875173 3.048507 18.452051 0.119715 1.108224 0.82900092E+01 0.82271104E+02 1.785916 1.691468 -1.101445 2.359604 0.996269 3.594588 10.181710 0.476881 1.294208 -0.705576 0.018938 0.028305 0.020805 0.039908 0.006533 0.005758 0.002417 0.006152 -0.032650 -0.012492 -0.001687 0.014179 1.847641 1.504074 0.221749 0.269767 1.836083 0.502086 2.202766 0.000002 37 H 7.056955 3.844859 15.083630 0.106983 1.108854 0.81879448E+01 0.81594532E+02 1.839117 1.721415 -1.041394 2.384758 0.995581 3.714206 10.794127 0.452890 1.357149 -0.692228 0.014206 0.005187 -0.034931 0.038064 -0.003069 -0.001399 -0.007042 -0.000151 0.025727 -0.009531 -0.002162 0.011694 1.910765 1.695220 0.163282 -0.568956 1.513207 -0.160324 2.523868 0.000001 38 H 6.973751 4.464243 16.521177 0.102744 1.189297 0.91796244E+01 0.92636175E+02 1.827700 1.750912 -0.751122 2.518473 0.999310 3.449254 9.574201 0.484636 1.252376 -0.717654 0.012686 0.026268 0.021109 0.036008 -0.000144 0.006182 0.006506 -0.004290 -0.007559 -0.009981 0.001089 0.008892 1.846669 1.562370 0.342519 0.133199 2.113012 0.406548 1.864623 0.000006 39 H 7.063286 1.482516 14.821052 0.105272 1.150225 0.84130602E+01 0.84259883E+02 1.862324 1.725080 -1.217656 2.292299 0.994614 3.814149 11.048765 0.461045 1.326465 -0.697422 0.022176 0.006367 -0.030270 0.038060 -0.003493 -0.008652 -0.000148 0.013044 -0.015122 -0.009664 -0.004036 0.013700 1.956537 1.661117 0.017606 -0.538695 1.473190 -0.034993 2.735306 0.000001 40 H 6.992743 0.552604 16.078243 0.101107 1.161710 0.90776722E+01 0.90706478E+02 1.752177 1.704945 -0.733468 2.524523 0.999342 3.338510 9.010019 0.510463 1.200819 -0.730396 0.018828 -0.029584 0.018129 0.039477 -0.006852 0.002313 -0.005156 0.001212 -0.016679 -0.008266 -0.003021 0.011287 1.751304 1.501984 -0.279266 0.053628 2.106729 -0.256325 1.645200 0.000006 41 H 3.828283 2.662853 14.982843 0.113165 1.037753 0.77872043E+01 0.76118428E+02 1.722372 1.652421 -0.819760 2.497742 0.998525 3.461657 9.746468 0.476548 1.314895 -0.702446 -0.039184 0.006460 -0.006139 0.040184 -0.003918 0.001493 -0.003407 0.008953 -0.020955 -0.008529 -0.001327 0.009856 1.751627 2.349101 -0.034082 0.261642 1.326139 0.008343 1.579643 0.000001 42 H 5.155023 2.751336 14.152673 0.118437 1.145848 0.87080779E+01 0.87776907E+02 1.857153 1.760399 -1.039890 2.391999 0.996277 3.618501 10.440806 0.455320 1.334539 -0.697892 0.012056 0.009923 -0.037211 0.040355 0.001791 0.001652 -0.011151 -0.007322 0.017761 -0.009927 -0.004837 0.014764 1.917139 1.675745 0.005419 -0.296669 1.440763 -0.009057 2.634908 -0.000001 43 H 1.072607 14.843525 23.674430 0.103422 1.028543 0.81827822E+01 0.80390639E+02 1.658262 1.650288 -0.676045 2.547766 0.999267 3.459399 9.533730 0.499519 1.248100 -0.716897 -0.007546 -0.012853 -0.034371 0.037463 -0.002268 0.001013 0.002585 -0.006064 0.020701 -0.007466 -0.000261 0.007727 1.660033 1.559988 0.002621 -0.091003 1.487641 0.194820 1.932470 -0.000002 44 H -0.028036 16.247574 25.899710 0.110809 1.107629 0.91977910E+01 0.92834075E+02 1.733838 1.745309 -0.750565 2.511692 0.998945 3.473706 9.632212 0.488641 1.241916 -0.719403 -0.000978 0.001765 0.026448 0.026524 0.000148 0.002820 0.001613 -0.001901 0.016132 -0.004485 -0.002010 0.006495 1.715779 1.619904 0.009136 0.085828 1.542211 0.161433 1.985224 -0.000001 45 H 8.985115 0.083475 24.422378 0.118418 1.022378 0.78070088E+01 0.75476489E+02 1.621745 1.589051 -0.763693 2.509310 0.999280 3.342302 9.009481 0.522344 1.212892 -0.725165 -0.000777 0.022951 -0.021912 0.031741 -0.002973 0.001248 -0.004602 -0.009630 0.004236 -0.006366 -0.001903 0.008268 1.628225 1.484585 0.015387 -0.005487 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-0.099209 28.957215 0.43932804E+03 0.10346881E+05 8.297746 6.995609 -0.228647 1.944768 0.997967 27.831860 79.861360 0.622576 0.417728 -1.064270 0.078681 -0.032908 0.046329 0.097057 0.021797 0.004719 -0.015185 -0.012699 -0.014258 -0.028008 -0.000027 0.028035 9.517910 12.339854 -2.023911 0.507152 9.957229 -0.570451 6.256648 -0.000004 135 C 4.608771 7.631284 24.968752 -0.212783 26.527054 0.43179401E+03 0.10183940E+05 7.861098 6.957080 -0.176534 1.931931 0.997810 29.825450 87.266281 0.617815 0.420348 -1.056516 0.009025 -0.094094 -0.023616 0.097431 0.007388 0.001771 -0.003089 -0.006394 -0.054300 -0.018685 0.001510 0.017175 8.692988 13.038152 0.071881 -0.087740 7.608463 -0.179617 5.432349 -0.000004 136 C 5.949077 6.900044 24.735350 -0.108892 30.180489 0.45347766E+03 0.10750088E+05 8.515399 7.087815 -0.225918 1.944062 0.998002 27.920637 80.012456 0.621942 0.415432 -1.067225 -0.081096 -0.033448 0.041375 0.096990 -0.017951 -0.011889 -0.018933 -0.006330 0.000899 -0.032557 0.010185 0.022372 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7.106336 5.404630 0.015822 2.081388 0.999596 21.306748 58.956961 0.633770 0.476873 -1.017458 0.041468 -0.037010 -0.017663 0.058321 0.093928 0.019497 0.021218 -0.028605 -0.135201 -0.072517 -0.049977 0.122494 8.250062 8.862679 -3.950656 -0.059012 7.298660 -0.692269 8.588847 -0.000002 143 C 5.931894 12.704895 22.152010 -0.107356 30.386458 0.45334126E+03 0.10746941E+05 8.534872 7.068087 -0.252303 1.932672 0.997816 28.036394 80.366376 0.625226 0.413247 -1.068544 -0.074404 0.037120 -0.052988 0.098598 0.021986 0.008986 -0.011489 -0.001104 0.006998 -0.029697 0.008600 0.021097 9.942811 12.545800 -2.906354 0.615215 11.041832 -0.386992 6.240802 -0.000004 144 C 4.613293 11.961968 21.836386 -0.219744 26.199745 0.43316515E+03 0.10223832E+05 7.779820 6.963288 -0.168258 1.932979 0.997564 29.932337 87.596057 0.618215 0.419765 -1.056939 0.006429 0.092467 0.030108 0.097457 -0.002239 -0.003870 -0.008711 -0.015164 -0.062474 -0.023381 0.003408 0.019973 8.468385 12.073683 -0.123728 -0.253167 7.756004 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7.910789 6.904584 0.678530 2.253133 0.998761 27.867397 71.768559 0.749276 0.344540 -1.155662 0.012313 -0.004420 0.042470 0.044439 -0.006404 -0.062979 -0.029847 -0.002056 0.057635 -0.069889 -0.003950 0.073839 8.552801 8.999930 2.352608 -3.599990 6.201845 -1.576320 10.456629 0.000003 279 O 3.700764 0.377307 6.604227 -0.585113 30.287662 0.46041140E+03 0.10600951E+05 7.499219 6.473277 0.913863 2.332441 0.998502 27.367888 69.409403 0.779424 0.341298 -1.158518 -0.008081 0.014497 0.030776 0.034966 0.039931 -0.004692 0.011581 0.112474 0.123096 -0.090667 0.042070 0.048596 8.153854 5.335723 0.375493 2.403602 7.393683 2.641896 11.732157 0.000007 280 O 3.914200 12.983701 14.112888 -0.594589 30.146963 0.50094949E+03 0.11828839E+05 7.500747 6.837418 0.710817 2.241527 0.999560 28.524123 74.251072 0.741202 0.349963 -1.146551 -0.019582 -0.036755 -0.040755 0.058270 -0.023848 -0.002251 -0.080140 0.183547 0.101292 -0.146973 0.064954 0.082020 7.679003 5.749868 0.409368 -1.154898 6.451566 -0.786349 10.835574 0.000007 281 O 6.511608 16.462940 10.847907 -0.590937 38.078450 0.55577369E+03 0.13445908E+05 8.908792 7.234809 0.426646 2.175753 0.997232 28.057962 73.523705 0.716847 0.353173 -1.145866 0.011554 0.005731 0.007454 0.014896 -0.023480 0.069227 0.023841 -0.079629 -0.009160 -0.099901 0.045579 0.054322 10.193038 8.958703 3.923881 2.457868 12.779636 4.678674 8.840774 -0.000006 282 O 8.994159 5.966793 12.497638 -0.601724 46.072547 0.64705946E+03 0.16333090E+05 10.298200 7.924757 0.085659 2.054145 0.995596 29.253548 79.439954 0.666688 0.363965 -1.132258 0.027594 -0.041756 0.016099 0.052576 -0.001920 -0.010870 -0.015636 0.015974 -0.178808 -0.063703 0.024713 0.038990 12.300983 6.369724 -2.249190 0.459261 21.652911 -3.034840 8.880313 -0.000004 283 O 3.129189 -0.030051 10.863821 -0.574539 37.463053 0.54873671E+03 0.13228559E+05 8.801495 7.207281 0.516422 2.222464 0.996146 27.432196 71.669920 0.715727 0.354985 -1.144823 -0.020706 -0.002373 0.006702 0.021893 0.048908 -0.052400 0.026450 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71.931460 0.715114 0.355802 -1.143455 0.010962 -0.000612 -0.019046 0.021984 0.053546 -0.058806 0.024392 -0.055310 -0.048750 -0.099823 0.029671 0.070152 10.024464 10.224542 -4.256130 -3.707504 10.149498 3.285325 9.699351 -0.000006 287 O 5.970783 1.010047 12.606382 -0.588674 37.414754 0.59680140E+03 0.14696184E+05 8.808689 7.550178 0.320001 2.151192 0.995343 28.012422 74.028450 0.694409 0.358192 -1.141963 -0.004833 0.000264 -0.036007 0.036331 -0.035767 -0.036906 -0.028155 0.038642 0.083429 -0.073446 0.018238 0.055208 9.597515 10.253395 0.899567 -4.375129 6.616361 0.975145 11.922788 -0.000005 288 O 2.848829 0.404019 13.062578 -0.589366 31.921852 0.52159914E+03 0.12433743E+05 7.882488 7.019738 0.563439 2.227982 0.997068 27.801611 72.567225 0.725279 0.354272 -1.143756 0.000774 -0.003615 -0.035805 0.035996 0.022552 0.056576 -0.018340 0.016685 0.072586 -0.066425 -0.002075 0.068500 8.332824 8.463165 -1.608362 3.205952 6.031970 -0.929967 10.503337 0.000001 289 O 3.027898 13.315932 7.447658 -0.607159 36.584220 0.57275916E+03 0.13928544E+05 8.621443 7.324213 0.568674 2.230241 0.996467 27.870622 72.658110 0.717119 0.351222 -1.150171 0.003189 0.004905 0.034526 0.035018 -0.016178 -0.044802 -0.034876 0.023105 0.096896 -0.065614 -0.001432 0.067046 9.519073 8.321407 2.221882 -3.531656 6.590357 -2.230217 13.645453 0.000000 290 O 6.246622 13.075524 7.452963 -0.601028 32.618861 0.51887890E+03 0.12310908E+05 7.910788 6.904583 0.678530 2.253133 0.998761 27.867395 71.768551 0.749276 0.344540 -1.155662 -0.012313 -0.004420 0.042470 0.044439 0.006404 0.062979 -0.029847 -0.002056 0.057635 -0.069889 -0.003950 0.073839 8.552800 8.999928 -2.352607 3.599989 6.201844 -1.576320 10.456628 0.000003 291 O 0.821186 8.724807 6.604227 -0.585113 30.287665 0.46041145E+03 0.10600952E+05 7.499220 6.473277 0.913863 2.332441 0.998502 27.367889 69.409406 0.779424 0.341298 -1.158518 0.008081 0.014497 0.030776 0.034966 -0.039931 0.004692 0.011581 0.112474 0.123096 -0.090667 0.042070 0.048596 8.153855 5.335723 -0.375493 -2.403603 7.393683 2.641896 11.732158 0.000007 292 O 0.607750 4.636202 14.112888 -0.594589 30.146947 0.50094911E+03 0.11828827E+05 7.500744 6.837415 0.710818 2.241528 0.999560 28.524119 74.251051 0.741202 0.349962 -1.146551 0.019582 -0.036755 -0.040755 0.058270 0.023848 0.002251 -0.080140 0.183547 0.101293 -0.146973 0.064954 0.082020 7.678999 5.749866 -0.409366 1.154899 6.451562 -0.786346 10.835570 0.000007 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000025 The total net atomic charge of the unit cell is 0.000013 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= 77780 The rms potential error without charges in kcal/mol is= 6.04490 The rms potential error with partial charges in kcal/mol is= 2.09133 The RRMSE value at monopole order= 0.34597 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.09522 The RRMSE value at monopole order with cloud penetration is= 0.34661 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.98034 The RRMSE value at dipole order= 0.16218 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.98050 The RRMSE value at dipole order with cloud penetration= 0.16220 ****************************************************** 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.