48 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.779700 0.000000 0.000000 }, { 0.000000 7.507700 0.000000 }, { -2.985669 -3.753788 11.902433 }] V 0.000000 0.000000 0.000000 1.823886 V 3.389850 0.000000 0.000000 1.827177 C -1.551897 -1.997004 8.424542 -0.055319 C -0.505550 -2.349871 7.453304 -0.119458 C 0.164989 5.075232 5.218027 -0.130856 C -1.420670 -2.387398 9.793322 0.639060 C -0.894630 5.330499 6.117851 0.075797 C 3.888374 -1.554052 8.072230 -0.104900 C 1.956078 1.756820 3.477891 -0.050887 C 0.909731 1.403963 4.449129 -0.120910 C 0.239192 1.321390 6.684406 -0.131828 C 1.824851 1.366412 2.109111 0.636737 C 1.298811 1.576647 5.784582 0.074864 C 3.295507 2.199776 3.830203 -0.105899 C 5.345928 5.750916 3.477891 -0.055680 C 4.299581 -1.403917 4.449129 -0.119075 C 3.629042 -1.321320 6.684406 -0.132296 C 5.214701 6.141310 2.109111 0.639114 C 4.688661 -1.576587 5.784582 0.078277 C -0.094343 5.307964 3.830203 -0.102723 C 1.837953 1.997092 8.424542 -0.048898 C 2.884300 2.349949 7.453304 -0.121274 C 3.554839 2.432522 5.218027 -0.128592 C 1.969180 2.387500 9.793322 0.636758 C 2.495220 2.177265 6.117851 0.076813 C 0.498524 1.554136 8.072230 -0.104050 O -2.092368 -2.289792 10.876443 -0.575171 O -0.282257 -2.702719 10.195624 -0.580653 O 2.496549 1.464007 1.025990 -0.576302 O 0.686438 1.051087 1.706809 -0.579276 O 5.886399 6.043704 1.025990 -0.575194 O 4.076288 6.456631 1.706809 -0.580651 O 1.297482 2.289905 10.876443 -0.575742 O 3.107593 2.702825 10.195624 -0.579616 O 1.694925 6.599268 0.000000 -0.890115 O 5.084775 0.908432 0.000000 -0.890495 H 0.507886 4.784135 7.817875 0.130525 H 1.168207 4.701801 5.610093 0.107681 H 3.103706 -1.408211 8.886237 0.142897 H -0.103705 1.030340 4.084558 0.130740 H -0.764026 0.948030 6.292340 0.107230 H 4.080175 2.345609 3.016196 0.142611 H 3.286145 -1.030223 4.084558 0.131140 H 2.605130 -0.947251 6.350781 0.109593 H 0.690325 5.162123 3.016196 0.142923 H 3.897736 2.723572 7.817875 0.131637 H 4.578751 2.806595 5.551652 0.107543 H -0.326851 1.391035 8.841484 0.142861 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 V 0.000000 0.000000 0.000000 1.823886 61.495534 0.10432421E+04 0.28136757E+05 11.424176 9.430869 1.813459 2.531281 0.999714 36.493592 86.103084 0.710342 0.319705 -1.233441 -0.000083 -0.000034 -0.000061 0.000108 -0.045573 -0.003991 0.054488 -0.027684 -0.234747 -0.099141 -0.000167 0.099309 13.163696 17.011939 2.184812 0.392060 9.339198 -0.496455 13.139951 1.069852 2 V 3.389850 0.000000 0.000000 1.827177 61.255030 0.10383169E+04 0.27968662E+05 11.393809 9.407868 1.817449 2.533721 0.999785 36.420726 85.855505 0.711346 0.319657 -1.233582 -0.000050 0.000006 -0.000007 0.000051 0.044744 -0.003830 -0.052377 -0.029601 -0.233100 -0.097161 -0.000682 0.097843 13.126346 16.970247 -2.179004 0.389563 9.314580 0.490551 13.094213 1.068944 3 C -1.551897 -1.997004 8.424542 -0.055319 40.372875 0.50143950E+03 0.12153740E+05 10.202347 7.482203 -0.030924 1.984360 0.999099 28.567849 81.987040 0.603591 0.418670 -1.068301 0.004176 0.039466 -0.060509 0.072363 0.001885 0.027135 0.018373 0.000124 0.014043 -0.030827 -0.004110 0.034937 11.995285 10.590342 -1.928406 0.474873 6.845629 -2.967014 18.549883 0.002129 4 C -0.505550 -2.349871 7.453304 -0.119458 39.151800 0.58486654E+03 0.14780235E+05 9.995487 8.090886 -0.014645 1.956415 0.999499 31.194586 92.398222 0.577451 0.419727 -1.064134 -0.008852 0.016261 0.012107 0.022121 0.013537 -0.005294 0.007851 -0.027334 -0.043925 -0.021617 -0.005623 0.027240 10.880334 10.538106 -1.679042 -0.529512 6.432113 -1.209313 15.670784 0.008599 5 C 0.164989 5.075232 5.218027 -0.130856 38.122232 0.57957794E+03 0.14620525E+05 9.811120 8.041835 0.052393 1.976440 0.999274 31.321384 92.839673 0.580264 0.418437 -1.064431 -0.013716 0.002864 -0.003152 0.014362 -0.000375 0.003734 0.001605 -0.015507 -0.052989 -0.018457 0.001794 0.016663 10.565682 11.898630 -2.325168 -0.596581 6.897868 -1.006466 12.900550 0.002190 6 C -1.420670 -2.387398 9.793322 0.639060 24.207629 0.23706256E+03 0.48709648E+04 7.848661 5.546956 -0.252623 1.981178 0.999157 22.097573 62.762324 0.612458 0.486718 -1.006335 0.016272 0.019493 0.070714 0.075134 0.027399 0.014665 0.060393 -0.128884 -0.179133 -0.081148 -0.040056 0.121204 9.386438 7.348532 -0.792518 0.415272 5.117672 -2.802152 15.693111 0.016691 7 C -0.894630 5.330499 6.117851 0.075797 32.115111 0.41626367E+03 0.97588810E+04 9.073334 7.044375 -0.441409 1.867008 0.998698 27.800450 81.937042 0.584422 0.447041 -1.037103 -0.012755 -0.002469 -0.013631 0.018830 0.012132 -0.009869 0.006430 -0.012000 0.059136 -0.026399 0.003676 0.022723 10.082234 11.371046 -2.339098 -0.378656 6.161398 -0.947249 12.714259 0.001238 8 C 3.888374 -1.554052 8.072230 -0.104900 35.721243 0.55494627E+03 0.13790993E+05 9.281928 7.791386 0.223925 2.030419 0.999822 30.532013 88.622445 0.600830 0.410213 -1.074148 0.032795 -0.002004 -0.004739 0.033197 0.012659 -0.007509 0.018213 -0.014892 -0.031127 -0.027176 0.002158 0.025018 9.846077 10.353818 -1.975679 0.902563 6.551459 -1.761546 12.632956 0.000809 9 C 1.956078 1.756820 3.477891 -0.050887 40.180704 0.49874718E+03 0.12072171E+05 10.172790 7.463809 -0.031625 1.984962 0.999121 28.487695 81.700615 0.604128 0.418863 -1.068183 -0.005249 0.039067 0.060100 0.071874 -0.001017 0.026897 -0.017828 -0.001480 0.015656 -0.030862 -0.003248 0.034110 11.954962 10.563662 1.924437 0.474441 6.823779 2.953937 18.477444 0.002116 10 C 0.909731 1.403963 4.449129 -0.120910 39.207466 0.58621040E+03 0.14822928E+05 10.004873 8.100476 -0.017409 1.955078 0.999509 31.230036 92.535166 0.577068 0.419758 -1.064098 0.007904 0.015880 -0.010452 0.020588 -0.013383 -0.005150 -0.008204 -0.028462 -0.044491 -0.021804 -0.005946 0.027750 10.886624 10.550274 1.680320 -0.530459 6.435591 1.210959 15.674007 0.008593 11 C 0.239192 1.321390 6.684406 -0.131828 38.036524 0.58014928E+03 0.14639433E+05 9.798773 8.047016 0.054191 1.976610 0.999241 31.342899 92.936189 0.579910 0.418563 -1.064286 0.012792 0.001756 0.000812 0.012937 0.000797 0.002949 -0.002330 -0.015657 -0.059858 -0.020492 0.002519 0.017972 10.545861 11.886913 2.315896 -0.634487 6.883637 0.988948 12.867031 0.002199 12 C 1.824851 1.366412 2.109111 0.636737 24.250194 0.23765614E+03 0.48858288E+04 7.854136 5.551632 -0.250435 1.981268 0.999180 22.125859 62.843603 0.612623 0.486322 -1.006620 -0.014597 0.020108 -0.071708 0.075891 -0.026892 0.014266 -0.061641 -0.129738 -0.181749 -0.082523 -0.039853 0.122376 9.390246 7.354913 0.794334 0.417440 5.120212 2.802327 15.695613 0.016689 13 C 1.298811 1.576647 5.784582 0.074864 32.113322 0.41643997E+03 0.97638923E+04 9.071061 7.044688 -0.439452 1.867580 0.998712 27.811904 81.970227 0.584565 0.446892 -1.037206 0.012943 -0.001691 0.013866 0.019043 -0.012561 -0.010388 -0.006672 -0.013663 0.057200 -0.027128 0.004756 0.022372 10.077179 11.377651 2.340599 -0.379975 6.159655 0.945461 12.694230 0.001233 14 C 3.295507 2.199776 3.830203 -0.105899 35.776789 0.55627009E+03 0.13831475E+05 9.290051 7.800235 0.229747 2.031357 0.999806 30.563942 88.725761 0.600568 0.410167 -1.074229 -0.031536 -0.001325 0.004067 0.031824 -0.012507 -0.008443 -0.019087 -0.017053 -0.028276 -0.028099 0.002251 0.025847 9.852567 10.361264 1.980574 0.908442 6.557934 1.764983 12.638504 0.000798 15 C 5.345928 5.750916 3.477891 -0.055680 40.389165 0.50165746E+03 0.12159985E+05 10.203873 7.482893 -0.032189 1.983734 0.999097 28.576484 82.007155 0.603695 0.418565 -1.068399 -0.004242 -0.039689 0.060176 0.072211 0.001841 0.027091 0.018435 0.000632 0.013706 -0.030811 -0.004111 0.034922 11.998358 10.575383 -1.925458 0.486024 6.848705 -2.972777 18.570986 0.002128 16 C 4.299581 -1.403917 4.449129 -0.119075 39.098951 0.58427873E+03 0.14761222E+05 9.986371 8.086689 -0.018819 1.955505 0.999481 31.173763 92.314412 0.577632 0.419713 -1.064175 0.008235 -0.016644 -0.012083 0.022155 0.013827 -0.005947 0.008140 -0.027074 -0.043802 -0.022376 -0.004950 0.027326 10.866359 10.510712 -1.674710 -0.492978 6.435171 -1.218186 15.653196 0.008576 17 C 3.629042 -1.321320 6.684406 -0.132296 38.200432 0.58086388E+03 0.14661155E+05 9.826990 8.053024 0.047961 1.974892 0.999280 31.343846 92.933671 0.579612 0.418673 -1.064276 0.015974 -0.002728 -0.000354 0.016209 0.000031 0.004346 0.001361 -0.017421 -0.051030 -0.018116 0.000844 0.017272 10.586226 12.086255 -2.359188 -0.796657 6.901333 -0.914925 12.771090 0.002193 18 C 5.214701 6.141310 2.109111 0.639114 24.206981 0.23706273E+03 0.48708934E+04 7.848046 5.546641 -0.253665 1.980805 0.999153 22.097249 62.757728 0.612537 0.486663 -1.006379 -0.016379 -0.019611 -0.070640 0.075119 0.027519 0.014586 0.060350 -0.129091 -0.179182 -0.081102 -0.040200 0.121302 9.385521 7.347821 -0.793713 0.418564 5.118107 -2.801523 15.690635 0.016699 19 C 4.688661 -1.576587 5.784582 0.078277 32.156690 0.41561790E+03 0.97407687E+04 9.083766 7.041503 -0.450365 1.864799 0.998623 27.773723 81.867970 0.584170 0.447371 -1.036826 0.011953 0.002465 0.014981 0.019323 0.011850 -0.010027 0.006553 -0.010909 0.061644 -0.026377 0.002771 0.023606 10.097325 11.363493 -2.329467 -0.399186 6.164608 -0.949460 12.763874 0.001237 20 C -0.094343 5.307964 3.830203 -0.102723 35.759218 0.55376084E+03 0.13753585E+05 9.288519 7.784050 0.217243 2.028902 0.999818 30.491828 88.467750 0.601024 0.410318 -1.074126 -0.032585 0.001839 0.005861 0.033159 0.012389 -0.007197 0.018079 -0.013565 -0.029004 -0.026537 0.002311 0.024226 9.857715 10.332821 -1.966045 0.881494 6.556677 -1.762206 12.683647 0.000825 21 C 1.837953 1.997092 8.424542 -0.048898 40.300166 0.49808844E+03 0.12052118E+05 10.192873 7.459031 -0.042175 1.981981 0.999070 28.465104 81.619154 0.604310 0.418880 -1.068183 0.004069 -0.039172 -0.060805 0.072444 -0.000079 0.027349 -0.017393 0.000999 0.017818 -0.031074 -0.003252 0.034325 11.996326 10.576104 1.933123 0.529165 6.849513 2.986595 18.563360 0.002111 22 C 2.884300 2.349949 7.453304 -0.121274 39.244619 0.58668479E+03 0.14837713E+05 10.011929 8.104372 -0.022520 1.953649 0.999485 31.232789 92.547730 0.576871 0.419822 -1.064072 -0.007472 -0.015915 0.010289 0.020371 -0.013127 -0.005858 -0.008387 -0.027537 -0.043763 -0.022217 -0.004891 0.027108 10.897377 10.548174 1.679673 -0.490811 6.451553 1.223753 15.692405 0.008629 23 C 3.554839 2.432522 5.218027 -0.128592 38.079194 0.57844740E+03 0.14585128E+05 9.808371 8.038080 0.050223 1.976322 0.999237 31.277378 92.692459 0.579946 0.418863 -1.064143 -0.014816 -0.001544 0.001971 0.015026 0.001129 0.004479 -0.001630 -0.014639 -0.053539 -0.018924 0.002545 0.016379 10.565474 12.068224 2.356930 -0.794899 6.888492 0.913059 12.739707 0.002225 24 C 1.969180 2.387500 9.793322 0.636758 24.275852 0.23765750E+03 0.48861430E+04 7.862015 5.552744 -0.255933 1.979656 0.999188 22.128277 62.864043 0.612345 0.486514 -1.006463 0.014396 -0.020212 0.071771 0.075940 -0.026733 0.014367 -0.061641 -0.129470 -0.182264 -0.082709 -0.039572 0.122281 9.406647 7.350887 0.789919 0.416013 5.128003 2.810085 15.741051 0.016714 25 C 2.495220 2.177265 6.117851 0.076813 32.187546 0.41605818E+03 0.97529627E+04 9.085516 7.042530 -0.447968 1.865436 0.998636 27.788790 81.900879 0.584506 0.447028 -1.037100 -0.012408 0.001927 -0.014876 0.019467 -0.012232 -0.010386 -0.006789 -0.012515 0.059685 -0.026970 0.003785 0.023184 10.099317 11.376195 2.333086 -0.397889 6.166415 0.949599 12.755342 0.001214 26 C 0.498524 1.554136 8.072230 -0.104050 35.839213 0.55626698E+03 0.13832598E+05 9.305398 7.804497 0.213547 2.026569 0.999791 30.557208 88.735619 0.599857 0.410618 -1.073839 0.033967 0.002237 -0.002619 0.034141 -0.011999 -0.007950 -0.019135 -0.015944 -0.021943 -0.026988 0.002059 0.024928 9.874094 10.569741 2.050732 0.920822 6.594866 1.738386 12.457674 0.000820 27 O -2.092368 -2.289792 10.876443 -0.575171 37.128208 0.54687348E+03 0.13193821E+05 8.823345 7.203548 0.382977 2.157038 0.999297 27.912885 73.341521 0.713485 0.355826 -1.142291 0.104611 0.108432 0.008935 0.150933 0.025043 -0.038745 0.049036 -0.061255 0.067243 -0.080870 0.009732 0.071138 9.968365 8.674903 0.837105 -3.897724 6.396553 -1.799467 14.833639 0.000708 28 O -0.282257 -2.702719 10.195624 -0.580653 38.115760 0.58831370E+03 0.14482443E+05 9.031289 7.545926 0.329306 2.137185 0.998926 28.413156 75.877526 0.685529 0.362951 -1.134503 -0.058707 0.091828 0.013517 0.109825 0.029109 0.029342 0.048769 -0.072672 -0.149626 -0.073802 -0.019558 0.093360 9.987214 11.964425 -2.575223 3.575897 6.642099 -2.405626 11.355116 -0.009796 29 O 2.496549 1.464007 1.025990 -0.576302 37.121515 0.54692940E+03 0.13195155E+05 8.820645 7.202980 0.384175 2.157710 0.999377 27.919301 73.351931 0.713672 0.355733 -1.142396 -0.105121 0.108881 -0.009379 0.151636 -0.023834 -0.037725 -0.049372 -0.061369 0.066153 -0.079437 0.008060 0.071378 9.962426 8.673890 -0.835452 -3.894137 6.393786 1.795550 14.819602 0.000675 30 O 0.686438 1.051087 1.706809 -0.579276 38.098562 0.58806826E+03 0.14475324E+05 9.029644 7.545443 0.332058 2.138006 0.998823 28.405156 75.860758 0.685382 0.363056 -1.134387 0.059844 0.092567 -0.013288 0.111025 -0.028879 0.029895 -0.048210 -0.071492 -0.150207 -0.074015 -0.018682 0.092696 9.984083 11.963547 2.575515 3.573398 6.642617 2.402288 11.346087 -0.009620 31 O 5.886399 6.043704 1.025990 -0.575194 37.126976 0.54690632E+03 0.13194809E+05 8.823068 7.203747 0.382800 2.156948 0.999298 27.914024 73.345013 0.713478 0.355824 -1.142293 -0.104598 -0.108476 -0.009003 0.150959 0.025065 -0.038838 0.049039 -0.061383 0.067160 -0.080976 0.009805 0.071171 9.967603 8.673724 0.836188 -3.897077 6.397026 -1.798562 14.832060 0.000714 32 O 4.076288 6.456631 1.706809 -0.580651 38.108462 0.58825582E+03 0.14480437E+05 9.029440 7.545117 0.329261 2.137137 0.998933 28.412010 75.869091 0.685636 0.362908 -1.134554 0.058651 -0.092023 -0.013579 0.109966 0.029121 0.029420 0.048687 -0.072621 -0.149828 -0.073854 -0.019485 0.093339 9.984524 11.964514 -2.576820 3.576874 6.643958 -2.403563 11.345099 -0.009774 33 O 1.297482 2.289905 10.876443 -0.575742 37.141375 0.54715337E+03 0.13202767E+05 8.826157 7.206223 0.375119 2.154826 0.999360 27.922623 73.382357 0.713202 0.355908 -1.142182 0.104736 -0.109116 0.009036 0.151518 -0.023925 -0.037876 -0.049462 -0.061513 0.066159 -0.079676 0.008167 0.071509 9.969537 8.681738 -0.841031 -3.911715 6.400624 1.791430 14.826250 0.000450 34 O 3.107593 2.702825 10.195624 -0.579616 38.141721 0.58875517E+03 0.14496736E+05 9.037536 7.550220 0.330903 2.137451 0.998821 28.416952 75.908738 0.685101 0.363091 -1.134338 -0.059827 -0.092494 0.013533 0.110984 -0.028810 0.030080 -0.048332 -0.071589 -0.150687 -0.074311 -0.018546 0.092857 9.997148 11.973024 2.577650 3.580281 6.650248 2.408058 11.368172 -0.009676 35 O 1.694925 6.599268 0.000000 -0.890115 52.702350 0.10391275E+04 0.29235657E+05 11.027100 9.925046 0.228560 2.013379 0.999487 34.780320 96.531939 0.612399 0.355490 -1.150309 -0.000682 -0.221657 -0.000076 0.221658 -0.000377 0.037713 -0.000055 -0.205240 0.131567 -0.132608 0.051915 0.080694 11.821625 17.486259 0.000877 -0.034649 8.919196 -0.003371 9.059420 -0.114627 36 O 5.084775 0.908432 0.000000 -0.890495 52.700317 0.10388881E+04 0.29226432E+05 11.025372 9.922592 0.231425 2.014183 0.999496 34.781051 96.521182 0.612613 0.355396 -1.150417 0.000828 0.221449 -0.000211 0.221451 -0.000358 0.037733 -0.000102 -0.205043 0.131661 -0.132536 0.051956 0.080580 11.820826 17.482007 -0.002002 -0.042120 8.916188 -0.000222 9.064283 -0.114471 37 H 0.507886 4.784135 7.817875 0.130525 1.452525 0.12393800E+02 0.13724334E+03 2.173628 2.093420 -1.699487 2.043900 0.990658 4.565588 14.070505 0.417138 1.325988 -0.694989 0.050036 -0.014052 0.024575 0.057489 -0.007370 0.007368 0.000884 0.025659 -0.008101 -0.014208 -0.004212 0.018420 2.196380 2.669518 -0.356148 0.257752 1.932516 -0.154709 1.987106 -0.000262 38 H 1.168207 4.701801 5.610093 0.107681 1.451509 0.12125165E+02 0.13357883E+03 2.172980 2.068371 -1.638709 2.057780 0.990126 4.674267 14.383785 0.420199 1.323124 -0.695136 0.046225 -0.019916 0.014267 0.052315 -0.010571 -0.002137 -0.003114 0.027855 0.016122 -0.020679 0.005765 0.014914 2.225427 2.829305 -0.393803 0.283106 2.037078 -0.116636 1.809898 -0.000032 39 H 3.103706 -1.408211 8.886237 0.142897 1.399343 0.11653231E+02 0.12544353E+03 2.048826 1.979546 -1.203534 2.288213 0.995260 3.925536 11.436483 0.451220 1.261003 -0.712901 -0.042652 0.009975 0.047195 0.064390 -0.006058 -0.012944 0.005928 0.030380 0.023661 -0.020796 -0.003474 0.024270 2.054084 2.210305 -0.117177 -0.446337 1.762867 0.035748 2.189081 -0.000323 40 H -0.103705 1.030340 4.084558 0.130740 1.450906 0.12379541E+02 0.13705364E+03 2.172581 2.092698 -1.700447 2.043689 0.990712 4.563555 14.065172 0.417042 1.326600 -0.694870 -0.049808 -0.013875 -0.024445 0.057191 0.007377 0.007479 -0.000956 0.025724 -0.008232 -0.014273 -0.004246 0.018519 2.195113 2.668082 0.355747 0.257360 1.931557 0.154669 1.985699 -0.000263 41 H -0.764026 0.948030 6.292340 0.107230 1.447276 0.12088157E+02 0.13304764E+03 2.167369 2.064177 -1.633404 2.060305 0.990212 4.668289 14.351060 0.421011 1.321798 -0.695424 -0.046328 -0.019655 -0.014855 0.052472 0.010777 -0.002173 0.003063 0.027771 0.015534 -0.020668 0.005562 0.015106 2.219145 2.819280 0.391443 0.281220 2.030924 0.116198 1.807230 -0.000031 42 H 4.080175 2.345609 3.016196 0.142611 1.395241 0.11609639E+02 0.12482553E+03 2.042856 1.974317 -1.198961 2.290179 0.995222 3.917400 11.396529 0.452455 1.259060 -0.713357 0.043125 0.009820 -0.047337 0.064784 0.006090 -0.012734 -0.005964 0.030191 0.023664 -0.020733 -0.003307 0.024040 2.047767 2.203115 0.116857 -0.443804 1.758469 -0.035658 2.181717 -0.000321 43 H 3.286145 -1.030223 4.084558 0.131140 1.450024 0.12365956E+02 0.13686638E+03 2.171983 2.091771 -1.701969 2.043593 0.990539 4.559290 14.050371 0.417066 1.326880 -0.694829 -0.050245 0.013993 -0.024329 0.057553 -0.007390 0.007374 0.000829 0.025619 -0.008389 -0.014141 -0.004316 0.018457 2.194543 2.670015 -0.357573 0.261224 1.933674 -0.155118 1.979940 -0.000263 44 H 2.605130 -0.947251 6.350781 0.109593 1.437612 0.11962505E+02 0.13132041E+03 2.159167 2.054656 -1.630880 2.064066 0.989909 4.634564 14.228483 0.421608 1.323389 -0.695219 -0.048431 0.019766 -0.007449 0.052837 -0.011262 -0.003249 -0.002707 0.029436 0.013836 -0.021342 0.004698 0.016644 2.212308 2.837092 -0.394413 0.256407 2.028333 -0.104053 1.771498 -0.000029 45 H 0.690325 5.162123 3.016196 0.142923 1.398208 0.11633193E+02 0.12515707E+03 2.046675 1.976988 -1.198412 2.290357 0.995368 3.921398 11.416165 0.451865 1.259913 -0.713151 0.042824 -0.010023 -0.047179 0.064500 -0.006059 -0.012941 0.005913 0.030423 0.023768 -0.020829 -0.003450 0.024279 2.052072 2.208318 -0.117157 -0.447569 1.762141 0.036488 2.185757 -0.000322 46 H 3.897736 2.723572 7.817875 0.131637 1.444481 0.12305299E+02 0.13605937E+03 2.168295 2.088069 -1.706047 2.042099 0.990574 4.558219 14.050754 0.416909 1.328706 -0.694429 0.049994 0.014010 0.024018 0.057206 0.007469 0.007390 -0.000887 0.025661 -0.008398 -0.014230 -0.004278 0.018508 2.191206 2.666171 0.355192 0.260694 1.930519 0.154563 1.976927 -0.000264 47 H 4.578751 2.806595 5.551652 0.107543 1.443739 0.12020516E+02 0.13206124E+03 2.161529 2.056643 -1.619747 2.067714 0.990024 4.639658 14.230125 0.422501 1.319551 -0.696018 0.049556 0.019946 0.007468 0.053939 0.011110 -0.003172 0.002840 0.029265 0.014569 -0.021327 0.004986 0.016341 2.214869 2.841053 0.395355 0.256985 2.030520 0.104164 1.773034 -0.000029 48 H -0.326851 1.391035 8.841484 0.142861 1.387462 0.11529390E+02 0.12376724E+03 2.037243 1.969074 -1.187564 2.296968 0.995028 3.906352 11.361211 0.452437 1.261098 -0.712957 -0.047641 -0.011353 0.041837 0.064412 0.007178 -0.012423 -0.005483 0.032111 0.021666 -0.021521 -0.002858 0.024379 2.042439 2.237556 0.127122 -0.445988 1.760626 -0.045538 2.129133 -0.000289 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.997609 The total net atomic charge of the unit cell is 0.000004 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= 789 The rms potential error without charges in kcal/mol is= 2.74487 The rms potential error with partial charges in kcal/mol is= 1.01970 The RRMSE value at monopole order= 0.37149 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.02167 The RRMSE value at monopole order with cloud penetration is= 0.37221 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.23458 The RRMSE value at dipole order= 0.08546 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.22717 The RRMSE value at dipole order with cloud penetration= 0.08276 ****************************************************** 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.