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-0.477697 16.696751 11.773353 -0.551909 N 1.481054 15.363155 11.957633 -0.548092 N -0.612372 14.371479 11.362771 -0.551188 N 1.603257 17.567435 12.342607 -0.415141 N 1.249482 13.107094 11.506125 -0.412001 N -2.449873 15.753384 11.187027 -0.419752 N 8.480639 20.930273 19.682295 -0.551930 N 8.914452 18.921525 18.488195 -0.548145 N 8.071146 20.850980 17.354282 -0.551259 N 9.303388 19.003420 20.693647 -0.415155 N 8.510444 18.957031 16.211614 -0.412039 N 7.704699 22.758581 18.596750 -0.419803 N 12.215646 29.165768 18.418598 -0.552049 N 14.346285 29.687862 17.503763 -0.548115 N 14.166577 28.351464 19.478974 -0.551133 N 12.494152 30.454205 16.501603 -0.415096 N 16.189005 28.818312 18.597187 -0.412004 N 12.054267 27.880838 20.274968 -0.419780 N 19.404080 20.694484 17.444452 -0.551923 N 18.798378 20.847541 19.737667 -0.548209 N 17.727965 19.262808 18.301508 -0.551214 N 20.383777 22.203583 18.919349 -0.415177 N 17.128095 19.425524 20.469315 -0.412035 N 18.369222 19.207738 16.087301 -0.419791 N 14.113401 21.968909 10.112643 -0.551812 N 12.154650 23.302505 9.928363 -0.548263 N 14.248076 24.294181 10.523225 -0.551150 N 12.032447 21.098225 9.543389 -0.415145 N 12.386222 25.558566 10.379871 -0.411965 N 16.085577 22.912276 10.698969 -0.419749 N 5.155065 17.735387 2.203701 -0.551942 N 4.721252 19.744135 3.397801 -0.548173 N 5.564558 17.814680 4.531714 -0.551219 N 4.332316 19.662240 1.192349 -0.415163 N 5.125260 19.708629 5.674382 -0.412039 N 5.931005 15.907079 3.289246 -0.419800 N 1.420058 9.499892 3.467398 -0.551832 N -0.710581 8.977798 4.382233 -0.548168 N -0.530873 10.314196 2.407022 -0.551178 N 1.141552 8.211455 5.384393 -0.415111 N -2.553301 9.847348 3.288809 -0.411979 N 1.581437 10.784822 1.611028 -0.419758 O 18.058329 16.789637 7.716346 -0.528336 O 17.107500 14.781024 7.995611 -0.531182 O 16.925973 11.571680 4.345465 -0.528727 O 18.032758 12.006457 2.451669 -0.549367 O -3.784783 30.272686 20.698900 -0.526634 O -3.029883 30.799376 18.655623 -0.534460 O -0.890376 35.127656 17.916971 -0.515403 O -1.085546 36.724225 19.491887 -0.549831 O -1.207020 22.880928 4.105813 -0.528444 O -1.067019 24.282573 5.853847 -0.538384 O -3.068518 23.209047 10.103013 -0.522987 O -4.021200 21.207407 10.381622 -0.552586 O -2.455374 20.735577 12.551838 -0.528370 O -1.520513 22.753446 12.285704 -0.531172 O 3.313009 23.265957 12.110178 -0.528669 O 4.603545 21.441416 12.032483 -0.549297 O 5.912921 15.064090 10.650601 -0.526628 O 7.274838 13.310248 10.953066 -0.534459 O 5.371657 8.844966 11.497370 -0.515423 O 3.165780 8.640322 11.897009 -0.549720 O 23.717708 10.639765 10.481641 -0.522345 O 21.480584 10.453855 10.458223 -0.531750 O 18.638473 14.335298 10.192308 -0.522871 O 19.569864 16.349280 9.931208 -0.552452 O 7.874933 7.528513 1.861842 -0.528278 O 9.145501 7.178794 3.672908 -0.531196 O 11.840345 3.152045 4.096621 -0.528723 O 12.013041 1.763790 2.352088 -0.549254 O 12.097814 15.637366 17.767270 -0.526632 O 12.015888 14.021051 16.217085 -0.534456 O 9.323016 14.672157 12.194439 -0.515407 O 7.840538 16.365182 12.136004 -0.549851 O 6.486649 22.764277 13.543492 -0.528345 O 5.339880 24.685547 13.360525 -0.538379 O 5.276877 27.924569 16.926848 -0.522967 O 6.540473 27.574855 18.735945 -0.552460 O 7.728022 29.996700 18.406341 -0.528277 O 6.441486 30.355677 16.608407 -0.531103 O 8.398637 31.685592 12.359022 -0.522506 O 10.623262 31.684082 12.132064 -0.543250 O -9.969677 29.699410 13.582230 -0.526685 O -7.770933 30.088573 13.391603 -0.534458 O -4.841735 29.300465 17.219902 -0.515383 O -5.760304 28.999364 19.252892 -0.549839 O 16.024039 10.756416 1.043962 -0.528297 O 15.073685 10.050882 2.951545 -0.538285 O 10.293078 9.619776 3.368474 -0.522956 O 9.008191 9.981832 1.576886 -0.552461 O -4.422625 21.876023 14.169650 -0.528351 O -3.471796 23.884636 13.890385 -0.531175 O -3.290269 27.093980 17.540531 -0.528726 O -4.397054 26.659203 19.434327 -0.549384 O 17.420487 8.392974 1.187096 -0.526605 O 16.665587 7.866284 3.230373 -0.534482 O 14.526080 3.538004 3.969025 -0.515416 O 14.721250 1.941435 2.394109 -0.549834 O 14.842724 15.784732 17.780183 -0.528450 O 14.702723 14.383087 16.032149 -0.538389 O 16.704222 15.456613 11.782983 -0.522985 O 17.656904 17.458253 11.504374 -0.552549 O 16.091078 17.930083 9.334158 -0.528311 O 15.156217 15.912214 9.600292 -0.531117 O 10.322695 15.399703 9.775818 -0.528734 O 9.032159 17.224244 9.853513 -0.549371 O 7.722783 23.601570 11.235395 -0.526538 O 6.360866 25.355412 10.932930 -0.534386 O 8.264047 29.820694 10.388626 -0.508763 O 10.469924 30.025338 9.988987 -0.543153 O -10.082004 28.025895 11.404355 -0.528510 O -7.844880 28.211805 11.427773 -0.538387 O -5.002769 24.330362 11.693688 -0.522980 O -5.934160 22.316380 11.954788 -0.552552 O 5.760771 31.137147 20.024154 -0.528271 O 4.490203 31.486866 18.213088 -0.531180 O 1.795359 35.513615 17.789375 -0.528730 O 1.622663 36.901870 19.533908 -0.549260 O 1.537890 23.028294 4.118726 -0.526633 O 1.619816 24.644609 5.668911 -0.534475 O 4.312688 23.993503 9.691557 -0.515398 O 5.795166 22.300478 9.749992 -0.549860 O 7.149055 15.901383 8.342504 -0.528361 O 8.295824 13.980113 8.525471 -0.538354 O 8.358827 10.741091 4.959148 -0.522964 O 7.095231 11.090805 3.150051 -0.552467 O 5.907682 8.668960 3.479655 -0.528285 O 7.194218 8.309983 5.277589 -0.531178 O 5.237067 6.980068 9.526974 -0.528746 O 3.012442 6.981578 9.753932 -0.549128 O 23.605381 8.966250 8.303766 -0.519746 O 21.406637 8.577087 8.494393 -0.527638 O 18.477439 9.365195 4.666094 -0.515297 O 19.396008 9.666296 2.633104 -0.549753 O -2.388335 27.909244 20.842034 -0.528402 O -1.437981 28.614778 18.934451 -0.538344 O 3.342626 29.045884 18.517522 -0.522896 O 4.627513 28.683828 20.309110 -0.552369 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 16.676750 9.663022 3.973403 0.882897 48.039755 0.70654313E+03 0.17566936E+05 11.495897 9.153878 1.138945 2.304087 0.996731 39.231965 93.664804 0.553919 0.444737 -1.117635 -0.071796 -0.033055 0.127272 0.149818 -0.014961 0.067041 0.035902 -0.025872 -0.225864 -0.117861 0.056210 0.061652 15.078694 17.400718 0.645721 5.550301 16.959220 2.988250 10.876144 -0.662142 2 Cu 17.811433 10.247416 1.664211 0.867255 51.286350 0.76351000E+03 0.19365375E+05 12.049886 9.554328 0.959985 2.241348 0.995963 39.857543 96.281059 0.538615 0.448350 -1.114773 0.064288 0.029721 -0.116179 0.136065 -0.017055 0.072590 0.035878 -0.024609 -0.231330 -0.123576 0.059521 0.064055 15.944589 17.847629 0.608199 5.723867 18.125336 3.222453 11.860800 0.661534 3 Cu 4.718311 24.504418 11.531512 0.882885 48.043678 0.70660644E+03 0.17568941E+05 11.496580 9.154356 1.138909 2.304063 0.996731 39.232938 93.668927 0.553897 0.444743 -1.117628 -0.084504 0.123677 0.001309 0.149795 0.084786 -0.003119 0.005902 0.057884 0.168203 -0.117875 0.056170 0.061705 15.079749 15.769688 5.983547 1.800172 11.321773 1.551533 18.147786 -0.662143 4 Cu 6.261985 22.367338 11.638097 0.867245 51.297628 0.76368686E+03 0.19371113E+05 12.052010 9.555748 0.959859 2.241309 0.995962 39.859133 96.290129 0.538544 0.448379 -1.114748 0.077450 -0.111860 -0.000358 0.136056 0.087497 -0.000900 0.005150 0.061266 0.184756 -0.123618 0.059561 0.064056 15.947827 17.039605 6.184085 1.800931 11.937687 1.300024 18.866189 0.661540 5 Cu 0.066167 25.647737 5.068578 0.882820 48.053328 0.70672137E+03 0.17572438E+05 11.497961 9.154938 1.138592 2.303938 0.996730 39.234389 93.672794 0.553896 0.444727 -1.117643 -0.006996 0.093354 0.116875 0.149746 0.000740 0.004064 -0.088562 0.073542 -0.121487 -0.117951 0.056141 0.061810 15.082096 16.515494 0.109541 0.183387 15.655292 -7.087181 13.075503 -0.661961 6 Cu 0.122889 23.901369 3.091616 0.867294 51.285635 0.76349020E+03 0.19364541E+05 12.049319 9.553867 0.960226 2.241430 0.995965 39.856314 96.273920 0.538662 0.448318 -1.114805 0.006135 -0.085721 -0.105435 0.136024 0.003928 0.003437 -0.092708 0.074458 -0.132866 -0.123683 0.059400 0.064283 15.943743 17.531620 -0.097278 0.417501 16.760296 -7.167233 13.539314 0.661914 7 Cu 21.328894 8.519703 10.436337 0.859082 49.806272 0.73775230E+03 0.18562018E+05 11.819529 9.397039 0.975903 2.248848 0.996079 39.714794 95.715867 0.542361 0.448852 -1.113873 -0.145166 -0.002759 0.011296 0.145631 -0.012792 0.014929 -0.001476 -0.171702 0.175727 -0.117329 0.055851 0.061477 15.529447 7.457472 -0.825347 0.921553 20.421995 -2.428910 18.708874 -0.000516 8 Cu 23.950529 8.713385 10.210693 0.840590 53.400644 0.80138123E+03 0.20596776E+05 12.425359 9.835745 0.873105 2.208818 0.995677 40.420832 98.655144 0.526429 0.452696 -1.110827 0.131709 0.003665 -0.010578 0.132184 -0.011099 0.015196 -0.001086 -0.184014 0.177610 -0.123524 0.059380 0.064144 16.470207 8.103690 -0.550906 0.823078 21.205497 -2.522698 20.101433 0.001437 9 Cu -3.041046 29.002638 17.912593 0.882815 48.054265 0.70676531E+03 0.17573981E+05 11.498560 9.155608 1.138396 2.303884 0.996729 39.235137 93.678856 0.553835 0.444765 -1.117608 0.071780 0.033033 -0.127195 0.149740 -0.014954 0.067031 0.035927 -0.025929 -0.225952 -0.117884 0.056199 0.061686 15.082748 17.406568 0.646089 5.551530 16.963708 2.989184 10.877968 -0.661967 10 Cu -4.175729 28.418244 20.221785 0.867201 51.299696 0.76370635E+03 0.19371722E+05 12.052227 9.555749 0.959541 2.241175 0.995962 39.860597 96.293820 0.538555 0.448368 -1.114755 -0.064226 -0.029701 0.116102 0.135966 -0.017048 0.072607 0.035917 -0.024650 -0.231426 -0.123625 0.059550 0.064075 15.948381 17.852869 0.608300 5.725568 18.129326 3.223252 11.862949 0.661811 11 Cu 8.917393 14.161242 10.354484 0.882809 48.056441 0.70680181E+03 0.17575132E+05 11.498902 9.155862 1.138451 2.303890 0.996729 39.235826 93.681444 0.553826 0.444766 -1.117606 0.084489 -0.123612 -0.001314 0.149733 0.084781 -0.003099 0.005916 0.057908 0.168319 -0.117893 0.056199 0.061694 15.083141 15.774258 5.984770 1.800620 11.323123 1.552007 18.152040 -0.661983 12 Cu 7.373719 16.298322 10.247899 0.867235 51.304402 0.76378485E+03 0.19374280E+05 12.053190 9.556450 0.959590 2.241208 0.995961 39.860622 96.296400 0.538515 0.448387 -1.114739 -0.077391 0.111809 0.000352 0.135981 0.087500 -0.000887 0.005151 0.061263 0.184874 -0.123639 0.059562 0.064077 15.949650 17.042256 6.185088 1.801030 11.938503 1.300190 18.868190 0.661819 13 Cu 13.569537 13.017923 16.817418 0.882820 48.053177 0.70672087E+03 0.17572422E+05 11.497934 9.154935 1.138616 2.303946 0.996730 39.234381 93.672758 0.553896 0.444727 -1.117643 0.007000 -0.093357 -0.116878 0.149750 0.000740 0.004066 -0.088560 0.073543 -0.121488 -0.117949 0.056141 0.061808 15.082008 16.515454 0.109382 0.183231 15.655106 -7.087100 13.075463 -0.661957 14 Cu 13.512815 14.764291 18.794380 0.867290 51.286356 0.76350131E+03 0.19364897E+05 12.049433 9.553938 0.960218 2.241425 0.995965 39.856540 96.274713 0.538660 0.448318 -1.114805 -0.006132 0.085719 0.105433 0.136020 0.003927 0.003437 -0.092713 0.074462 -0.132876 -0.123690 0.059404 0.064286 15.943896 17.531842 -0.097408 0.417417 16.760388 -7.167308 13.539460 0.661916 15 Cu -7.693190 30.145957 11.449659 0.882799 48.055429 0.70676078E+03 0.17573690E+05 11.498344 9.155251 1.138533 2.303911 0.996729 39.234980 93.675401 0.553881 0.444733 -1.117638 0.149272 0.002759 -0.011629 0.149750 -0.012345 0.014591 -0.001473 -0.172668 0.177484 -0.117972 0.056146 0.061826 15.082235 7.260019 -0.798488 0.892982 19.818256 -2.339681 18.168430 -0.661987 16 Cu -10.314825 29.952275 11.675303 0.867412 51.268987 0.76323968E+03 0.19356459E+05 12.046396 9.552057 0.960851 2.241680 0.995967 39.852063 96.257079 0.538737 0.448295 -1.114827 -0.135626 -0.003576 0.011052 0.136123 -0.010727 0.015124 -0.001084 -0.184471 0.177261 -0.123638 0.059361 0.064277 15.938668 7.860549 -0.532582 0.796825 20.506687 -2.419026 19.448767 0.661965 17 Cu 16.802051 14.933262 9.904289 0.881622 47.800767 0.70063382E+03 0.17380299E+05 11.444042 9.105778 1.161059 2.311808 0.996724 39.168227 93.350286 0.556373 0.443787 -1.118437 -0.064122 -0.137256 0.018760 0.152653 -0.067255 0.007532 0.020184 0.111847 0.167153 -0.117982 0.057145 0.060837 15.016497 17.313135 -4.937283 -1.442160 9.694706 2.222367 18.041650 -0.665747 18 Cu 17.911130 17.300006 9.584534 0.869027 50.942942 0.75307640E+03 0.19033238E+05 11.982964 9.475144 0.960295 2.243189 0.995739 39.759475 95.842851 0.542086 0.447058 -1.115690 0.060126 0.124815 -0.014890 0.139340 -0.070719 0.007327 0.020410 0.115996 0.174879 -0.123174 0.059372 0.063801 15.898476 18.232274 -5.311650 -1.907847 10.501130 2.268809 18.962022 0.659063 19 Cu -3.166347 23.732398 11.981707 0.881549 47.813693 0.70082899E+03 0.17386470E+05 11.446398 9.107288 1.160577 2.311628 0.996722 39.171109 93.362802 0.556300 0.443810 -1.118414 0.064108 0.137187 -0.018751 0.152583 -0.067246 0.007525 0.020200 0.111871 0.167269 -0.118004 0.057156 0.060848 15.020056 17.318111 -4.937963 -1.442604 9.695941 2.223019 18.046115 -0.665628 20 Cu -4.275426 21.365654 12.301462 0.869027 50.949867 0.75316943E+03 0.19036237E+05 11.984171 9.475808 0.960045 2.243094 0.995737 39.760946 95.849023 0.542059 0.447065 -1.115682 -0.060082 -0.124746 0.014885 0.139259 -0.070730 0.007322 0.020414 0.116021 0.174993 -0.123208 0.059390 0.063818 15.900504 18.235280 -5.312332 -1.908085 10.501841 2.269178 18.964391 0.659526 21 Cu 8.861603 8.912799 4.492757 0.881728 47.813510 0.70081949E+03 0.17385651E+05 11.445292 9.106510 1.161178 2.311856 0.996726 39.166440 93.340917 0.556407 0.443740 -1.118492 0.087177 -0.023958 0.122905 0.152576 0.014597 -0.082168 0.022930 -0.051777 -0.165688 -0.118011 0.057168 0.060843 15.018211 15.834806 -0.547245 -6.337979 17.175002 2.287586 12.044825 0.665518 22 Cu 7.358890 9.330345 2.371129 0.868614 50.975953 0.75364880E+03 0.19051913E+05 11.989236 9.479723 0.958658 2.242570 0.995731 39.770553 95.889847 0.541855 0.447150 -1.115598 -0.078430 0.024323 -0.112519 0.139296 0.015519 -0.085626 0.024792 -0.052995 -0.173332 -0.123224 0.059415 0.063810 15.907143 17.000029 -0.723656 -6.656797 17.821784 2.695284 12.899616 -0.658501 23 Cu 4.774101 29.752861 17.393239 0.881772 47.802608 0.70065602E+03 0.17380480E+05 11.443306 9.105242 1.161580 2.312005 0.996727 39.164108 93.330580 0.556467 0.443720 -1.118511 -0.087204 0.023978 -0.122977 0.152653 0.014608 -0.082161 0.022905 -0.051743 -0.165623 -0.117985 0.057159 0.060826 15.015301 15.830871 -0.546919 -6.336919 17.171486 2.286719 12.043545 0.665506 24 Cu 6.276814 29.335315 19.514867 0.868703 50.964112 0.75345885E+03 0.19045798E+05 11.987152 9.478325 0.959123 2.242746 0.995733 39.767595 95.877560 0.541915 0.447131 -1.115616 0.078497 -0.024323 0.112556 0.139364 0.015536 -0.085614 0.024773 -0.052918 -0.173336 -0.123201 0.059406 0.063795 15.904081 16.996162 -0.723455 -6.655309 17.818333 2.694574 12.897748 -0.658588 25 H -6.835046 16.260083 2.133885 0.309838 0.636843 0.40353626E+01 0.33267371E+02 1.225112 1.175974 -1.102980 2.474973 0.999859 2.365457 5.998010 0.578131 1.285121 -0.710717 -0.007377 -0.010070 -0.035887 0.037996 0.011560 0.005916 0.007252 -0.002674 0.046335 -0.019365 -0.001303 0.020668 1.259703 1.124147 0.156370 0.004618 1.173255 0.083146 1.481707 -0.000016 26 H -3.034196 19.936970 1.623941 0.310974 0.596864 0.37093684E+01 0.30033015E+02 1.183150 1.134767 -1.100870 2.477055 0.999865 2.359594 5.988055 0.581116 1.301801 -0.706298 0.021966 0.030272 0.006990 0.038050 0.017472 -0.004168 0.004782 -0.007876 -0.008891 -0.018882 -0.000571 0.019453 1.218347 1.126052 0.220691 -0.041969 1.297816 0.083510 1.231171 -0.000014 27 H -5.223758 19.082684 6.395088 0.308364 0.604470 0.37814874E+01 0.30813540E+02 1.200505 1.151476 -1.105866 2.473160 0.999859 2.391726 6.120706 0.571674 1.314857 -0.703421 -0.020642 -0.014827 0.027175 0.037208 0.012093 -0.010000 -0.002151 0.000200 0.035965 -0.019166 0.000462 0.018704 1.236963 1.163762 0.190227 -0.133012 1.180440 -0.026283 1.366686 -0.000021 28 H 19.120956 16.925882 5.451802 0.130717 1.242885 0.92633336E+01 0.93877704E+02 1.854043 1.734590 -1.488736 2.167297 0.994769 3.692296 10.336719 0.496196 1.218029 -0.721241 0.002572 0.030487 0.015032 0.034089 -0.006115 0.000131 0.004512 -0.022643 0.021561 -0.016527 0.003810 0.012717 1.919388 1.716020 0.418757 -0.095086 2.256806 0.224378 1.785338 0.000242 29 H 17.063983 13.498551 5.913596 0.137211 1.098586 0.81176343E+01 0.79068111E+02 1.683317 1.608194 -1.169428 2.339530 0.996831 3.299264 8.860442 0.526327 1.194754 -0.729565 -0.025333 -0.025208 0.024023 0.043062 0.008006 -0.008168 -0.007681 0.002431 -0.006302 -0.009098 -0.006962 0.016060 1.709347 1.615027 0.267814 -0.245466 1.733413 -0.029142 1.779602 -0.000488 30 H 19.008121 14.228111 2.481872 0.137659 1.059847 0.75830951E+01 0.72405018E+02 1.629719 1.542845 -0.979336 2.428260 0.998492 3.180225 8.376744 0.544947 1.177144 -0.734396 0.008265 -0.012117 -0.033695 0.036749 0.003215 -0.008284 -0.000866 -0.000791 0.030920 -0.010351 -0.003723 0.014074 1.681898 1.392378 0.111642 -0.146289 1.650451 0.261724 2.002864 0.000265 31 H -4.037224 16.892153 0.264821 0.130430 1.184945 0.87680761E+01 0.87701176E+02 1.799391 1.690236 -1.453760 2.186104 0.995047 3.651055 10.175249 0.501168 1.221860 -0.720225 -0.013009 -0.026260 0.018645 0.034734 0.009394 0.006586 -0.005283 -0.016958 0.004565 -0.017038 0.004590 0.012448 1.861251 1.643244 0.270803 -0.403602 1.886706 -0.165932 2.053803 0.000258 32 H -2.182015 33.103634 18.594342 0.134873 1.097415 0.81110632E+01 0.78985317E+02 1.682053 1.607268 -1.164310 2.341247 0.996791 3.303403 8.869477 0.526632 1.194346 -0.729653 0.009933 -0.011617 -0.039219 0.042092 -0.002419 -0.004154 0.005249 -0.000843 0.038816 -0.008928 -0.006335 0.015263 1.708327 1.430861 0.099622 -0.180222 1.711661 0.147009 1.982459 -0.000509 33 H -2.255607 35.912584 21.422013 0.136996 1.061328 0.75788821E+01 0.72361533E+02 1.632664 1.543405 -0.982672 2.427007 0.998499 3.177744 8.372588 0.544274 1.178652 -0.734092 0.006892 0.034688 0.008452 0.036362 0.001043 -0.001456 0.008561 -0.017304 0.008668 -0.010569 -0.003309 0.013878 1.689042 1.390839 0.250516 -0.103138 2.084973 0.072619 1.591313 0.000222 34 H -2.993651 21.127406 4.591682 0.126555 1.205159 0.88695937E+01 0.89061173E+02 1.819417 1.697827 -1.469977 2.166495 0.995282 3.755280 10.520286 0.500503 1.218750 -0.719964 0.008906 -0.001436 -0.030783 0.032077 0.000605 -0.008596 -0.009183 0.004571 0.015721 -0.011968 -0.002790 0.014758 1.889050 1.529507 0.213631 -0.044324 1.744438 0.315536 2.393204 0.000285 35 H -2.125878 23.390633 7.828621 0.139389 1.074399 0.79292683E+01 0.76909365E+02 1.668687 1.597329 -1.195629 2.329207 0.996607 3.296644 8.883011 0.523327 1.206666 -0.726547 0.019984 0.034030 0.017676 0.043241 0.008619 0.006085 0.007720 -0.006841 -0.012052 -0.009027 -0.007045 0.016072 1.695242 1.570048 0.316541 -0.001043 1.767650 0.143641 1.748028 -0.000459 36 H -4.621580 20.270420 8.159099 0.135412 1.060997 0.75909066E+01 0.72611306E+02 1.641137 1.551562 -0.960827 2.435998 0.998512 3.200909 8.481940 0.538418 1.189258 -0.731378 -0.021130 -0.019795 0.022226 0.036501 0.011768 -0.004256 0.000048 -0.004067 -0.007518 -0.011879 -0.001782 0.013661 1.694899 1.584743 0.296634 -0.259154 1.623011 -0.124689 1.876943 0.000231 37 H 2.400803 17.357498 12.591013 0.309855 0.636977 0.40364815E+01 0.33279438E+02 1.225413 1.176246 -1.103008 2.474983 0.999859 2.365386 5.998402 0.577975 1.285359 -0.710673 0.035182 -0.006044 0.013021 0.037998 0.000155 0.013773 0.000523 0.016476 -0.041590 -0.019367 -0.001302 0.020669 1.260018 1.459179 -0.042379 0.142252 1.291524 0.007296 1.029350 -0.000018 38 H 0.675786 12.477218 11.393850 0.311051 0.596848 0.37092971E+01 0.30032947E+02 1.183265 1.134867 -1.100959 2.477098 0.999865 2.359363 5.987945 0.580992 1.302056 -0.706248 -0.023289 -0.029518 -0.005908 0.038061 0.008432 0.002145 0.005276 -0.009188 -0.053974 -0.018877 -0.000568 0.019446 1.218469 1.333231 0.102445 0.039884 1.365563 0.034675 0.956611 -0.000017 39 H -2.718111 16.568323 11.214384 0.308446 0.604240 0.37795449E+01 0.30793197E+02 1.200112 1.151110 -1.105987 2.473171 0.999859 2.391060 6.118190 0.571828 1.314696 -0.703455 -0.013522 0.034659 0.000939 0.037215 -0.008204 0.004231 0.001596 -0.010193 -0.054216 -0.019163 0.000457 0.018706 1.236544 1.279588 -0.077637 0.054892 1.451472 0.029563 0.978571 -0.000007 40 H -0.689546 18.959632 12.490338 0.130697 1.242820 0.92625762E+01 0.93866070E+02 1.853773 1.734355 -1.488804 2.167250 0.994768 3.692312 10.335812 0.496311 1.217798 -0.721291 -0.029865 -0.014657 0.007408 0.034082 -0.000642 -0.003926 -0.010264 0.019086 -0.012107 -0.016521 0.003816 0.012705 1.919104 2.154858 0.337692 -0.041289 2.202756 0.050426 1.399698 0.000243 41 H 0.920325 22.646155 12.396228 0.137210 1.098659 0.81182565E+01 0.79075269E+02 1.683357 1.608229 -1.169451 2.339516 0.996831 3.299266 8.860356 0.526337 1.194714 -0.729575 -0.004956 0.042762 0.000878 0.043057 -0.002456 -0.000708 0.001837 -0.024365 -0.020780 -0.009099 -0.006949 0.016048 1.709388 1.736291 -0.051092 -0.021574 2.062488 0.045538 1.329384 -0.000487 42 H 3.292855 19.414156 12.278044 0.137658 1.059777 0.75825582E+01 0.72399458E+02 1.629714 1.542840 -0.979293 2.428281 0.998493 3.180344 8.377353 0.544915 1.177220 -0.734376 0.034469 -0.012655 -0.001456 0.036748 -0.008864 0.000163 -0.000584 -0.001473 -0.030969 -0.010346 -0.003722 0.014068 1.681893 2.131677 -0.097317 -0.004556 1.644259 -0.001055 1.269742 0.000263 43 H 3.547064 14.438982 11.216573 0.130429 1.185009 0.87686194E+01 0.87707587E+02 1.799444 1.690281 -1.453640 2.186162 0.995048 3.650904 10.174740 0.501167 1.221850 -0.720229 -0.000026 0.033820 -0.007926 0.034737 0.007142 0.008112 -0.008118 -0.008914 -0.019143 -0.017036 0.004589 0.012447 1.861296 1.839933 -0.208463 -0.067229 2.376391 -0.060551 1.367563 0.000256 44 H 5.992110 11.258085 11.371964 0.134874 1.097303 0.81100508E+01 0.78973246E+02 1.681951 1.607176 -1.164307 2.341249 0.996792 3.303368 8.869351 0.526641 1.194359 -0.729649 0.038684 -0.016569 -0.000766 0.042090 -0.008684 0.000126 -0.000853 0.016483 -0.019633 -0.008927 -0.006327 0.015254 1.708216 2.029759 -0.116826 -0.032135 1.761187 -0.046406 1.333701 -0.000510 45 H 2.063070 10.769523 11.835947 0.137075 1.061378 0.75793808E+01 0.72369116E+02 1.632967 1.543665 -0.982046 2.427392 0.998505 3.177157 8.371821 0.544105 1.178973 -0.734026 -0.026958 -0.023084 0.008009 0.036383 0.003613 -0.003424 -0.003112 0.015693 -0.027211 -0.010570 -0.003313 0.013883 1.689363 1.824720 0.244475 -0.102079 1.946835 -0.129619 1.296534 0.000227 46 H -2.435927 13.067187 10.951752 0.126812 1.206615 0.88828818E+01 0.89227649E+02 1.820765 1.698997 -1.474165 2.164568 0.995263 3.756929 10.526724 0.500378 1.218604 -0.719988 0.025980 -0.018665 0.002159 0.032062 -0.010266 -0.000936 -0.001694 -0.016463 -0.008458 -0.012021 -0.002620 0.014641 1.890495 2.478137 -0.115295 0.180652 1.809162 0.004543 1.384185 0.000000 47 H 20.386964 12.593621 10.253589 0.139654 1.074721 0.79322303E+01 0.76943981E+02 1.668854 1.597487 -1.199423 2.327530 0.996583 3.296756 8.883163 0.523379 1.206453 -0.726591 -0.034264 -0.025713 -0.006015 0.043259 0.011542 0.003992 0.002808 0.007244 -0.017522 -0.009181 -0.006921 0.016102 1.695413 1.892228 0.151669 0.112703 1.850709 0.059688 1.343302 -0.000221 48 H -4.847888 16.266161 10.706629 0.135560 1.060093 0.75823607E+01 0.72507957E+02 1.640151 1.550646 -0.960097 2.436489 0.998522 3.199015 8.475208 0.538608 1.189193 -0.731400 -0.006623 0.035910 0.000602 0.036520 0.004202 0.001055 0.003039 -0.012486 -0.034300 -0.011847 -0.001807 0.013654 1.693878 1.673494 -0.153801 0.057683 2.114001 0.019203 1.294139 0.000230 49 H 9.435459 18.159997 20.579402 0.309833 0.637811 0.40432693E+01 0.33350780E+02 1.226821 1.177520 -1.103018 2.474956 0.999859 2.365962 6.002054 0.577427 1.285984 -0.710558 0.005080 -0.037628 -0.001317 0.037992 -0.005530 0.005459 -0.002389 -0.036440 -0.007156 -0.019372 -0.001309 0.020681 1.261511 1.027500 -0.099758 0.071176 1.488994 0.031644 1.268039 0.000010 50 H 8.133425 19.402237 15.580641 0.310953 0.597136 0.37112224E+01 0.30049545E+02 1.183129 1.134745 -1.100825 2.477049 0.999865 2.359598 5.986762 0.581399 1.301101 -0.706446 -0.015357 0.018041 -0.029773 0.038049 -0.009982 0.009436 -0.004592 -0.009842 0.040098 -0.018893 -0.000566 0.019459 1.218318 1.065048 -0.150337 0.143611 1.248773 -0.044367 1.341132 -0.000015 51 H 7.786713 23.114647 19.373484 0.308392 0.604207 0.37792097E+01 0.30788470E+02 1.199798 1.150837 -1.105906 2.473167 0.999859 2.391270 6.117677 0.572086 1.314189 -0.703553 0.002615 0.017096 0.032947 0.037211 -0.004952 0.004632 0.009905 -0.021453 0.034504 -0.019163 0.000474 0.018689 1.236203 1.011725 -0.075459 0.082811 1.280610 0.110368 1.416273 -0.000007 52 H 8.284751 5.728340 0.168522 0.130709 1.240765 0.92435940E+01 0.93622936E+02 1.851297 1.732206 -1.488830 2.167240 0.994768 3.691467 10.329658 0.496793 1.217277 -0.721389 -0.025177 0.019998 -0.011319 0.034088 -0.005865 0.004968 0.005045 0.001202 -0.040925 -0.016514 0.003794 0.012721 1.916430 1.759567 -0.376646 0.337129 1.849000 -0.156763 2.140723 -0.000247 53 H 10.236799 4.991010 3.609001 0.137199 1.099870 0.81297434E+01 0.79217986E+02 1.684959 1.609673 -1.169571 2.339452 0.996830 3.300158 8.865512 0.525932 1.195170 -0.729480 0.009292 0.011030 0.040571 0.043058 0.001435 0.003686 0.005038 0.001298 0.042754 -0.009066 -0.006961 0.016027 1.711046 1.474521 -0.154070 0.143466 1.648027 0.146064 2.010590 0.000010 54 H 10.569789 2.447711 0.525264 0.137662 1.059922 0.75838977E+01 0.72415959E+02 1.629939 1.543041 -0.979317 2.428273 0.998492 3.180348 8.377772 0.544842 1.177318 -0.734355 0.014634 -0.031340 -0.012409 0.036747 -0.003843 0.000703 0.009949 -0.011773 0.011083 -0.010341 -0.003714 0.014055 1.682125 1.490615 -0.338850 0.057273 1.954234 0.140240 1.601527 0.000259 55 H 10.277266 17.321154 17.368726 0.130437 1.184739 0.87662054E+01 0.87677550E+02 1.799155 1.690035 -1.453574 2.186197 0.995050 3.650835 10.174261 0.501208 1.221831 -0.720231 0.016332 0.009390 0.029192 0.034744 0.003336 0.013996 -0.002897 -0.008240 0.002762 -0.017036 0.004601 0.012436 1.860991 1.592838 -0.134593 0.208912 1.766431 0.371857 2.223703 0.000257 56 H 10.437597 14.595422 14.425060 0.134884 1.097790 0.81143249E+01 0.79023291E+02 1.682346 1.607533 -1.164243 2.341286 0.996793 3.303104 8.868388 0.526629 1.194259 -0.729683 0.015016 -0.035978 -0.015864 0.042090 -0.005956 -0.003047 0.007616 -0.014043 -0.017066 -0.008917 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0.89081904E+02 1.819481 1.697881 -1.470055 2.166455 0.995280 3.755278 10.519765 0.500557 1.218581 -0.720003 -0.005669 0.026636 0.016950 0.032077 0.004040 -0.000329 0.011246 -0.001263 0.022097 -0.011948 -0.002797 0.014745 1.889113 1.507155 -0.346153 0.089696 2.397490 0.106686 1.762695 0.000284 107 H 8.047982 12.577961 6.578930 0.139391 1.071741 0.79049103E+01 0.76615324E+02 1.665732 1.594668 -1.195686 2.329184 0.996607 3.296029 8.878449 0.523857 1.206354 -0.726583 0.019605 -0.028164 0.026323 0.043249 -0.005942 0.005646 -0.010797 -0.006782 0.001800 -0.009053 -0.007052 0.016105 1.692173 1.443541 -0.199780 0.188522 1.805486 -0.099820 1.827492 -0.000018 108 H 6.580463 13.515630 2.967741 0.135425 1.061029 0.75911298E+01 0.72613711E+02 1.641147 1.551566 -0.960777 2.436037 0.998513 3.200860 8.481725 0.538429 1.189228 -0.731386 -0.006687 -0.011463 -0.034004 0.036502 -0.004633 0.006523 -0.001264 -0.004519 0.033715 -0.011883 -0.001776 0.013658 1.694905 1.357714 -0.075365 0.150038 1.692274 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0.72214545E+02 1.630954 1.541849 -0.982003 2.427466 0.998507 3.175425 8.362840 0.544763 1.178133 -0.734219 -0.006627 0.004144 -0.035529 0.036378 0.002591 -0.004332 -0.003055 0.006931 0.036423 -0.010516 -0.003369 0.013885 1.687231 1.703450 -0.001119 0.186539 1.285197 -0.124814 2.073047 0.000224 118 H -0.756556 11.450947 0.444286 0.126529 1.205170 0.88695800E+01 0.89058851E+02 1.819202 1.697646 -1.470141 2.166397 0.995280 3.755411 10.519694 0.500622 1.218491 -0.720020 -0.029161 -0.006441 0.011692 0.032071 0.000216 0.002227 0.003931 0.019459 -0.028711 -0.011946 -0.002791 0.014736 1.888819 2.071984 0.197218 -0.297542 1.577262 -0.385025 2.017211 0.000286 119 H 0.962341 28.769105 19.110852 0.139403 1.071728 0.79047192E+01 0.76612409E+02 1.665669 1.594611 -1.195588 2.329239 0.996609 3.295871 8.877735 0.523889 1.206297 -0.726597 -0.005408 0.019935 -0.038001 0.043252 -0.001343 0.002441 -0.010320 -0.008180 0.027838 -0.009055 -0.007051 0.016106 1.692111 1.726564 -0.015794 0.056692 1.496980 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17.979649 13.661003 4.120039 0.007894 40.496955 0.40787757E+03 0.93492589E+04 10.180380 6.646893 0.027655 2.018084 0.999250 26.475860 72.886086 0.657840 0.406199 -1.080933 0.017959 0.038819 0.010378 0.044013 0.004499 -0.008289 -0.005113 0.010346 0.029647 -0.012028 -0.004310 0.016338 14.402024 8.453428 5.371150 -0.517954 20.964155 6.510536 13.788488 0.000746 129 C 18.774651 14.487956 3.344618 -0.218570 38.470156 0.44540492E+03 0.10518387E+05 9.884894 7.009513 0.033964 1.972761 0.999552 30.116168 86.326194 0.626989 0.413668 -1.067652 -0.017245 -0.030592 0.000775 0.035127 -0.028997 -0.009528 -0.011075 0.033607 0.086569 -0.050540 0.018532 0.032008 12.810731 9.924536 7.261982 -1.192268 18.474800 1.522431 10.032857 -0.000612 130 C 17.697992 15.659163 7.305327 0.601125 23.481632 0.25388808E+03 0.52635183E+04 7.652547 5.660431 -0.000476 2.063172 0.999614 22.005649 61.121082 0.624287 0.473247 -1.021770 -0.015167 0.014190 0.051804 0.055813 -0.044712 0.045922 -0.029764 0.098925 -0.244870 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7.941198 6.703828 0.390612 2.168260 0.999113 27.202291 70.353702 0.743674 0.353079 -1.144142 0.010951 0.002496 -0.016288 0.019785 -0.002944 -0.053591 -0.001139 -0.060172 -0.040640 -0.072322 0.034778 0.037544 9.323765 6.758847 0.664366 -1.639683 6.308784 -2.233470 14.903664 -0.000083 475 O 18.477439 9.365195 4.666094 -0.515297 29.607662 0.45343410E+03 0.10446806E+05 7.586411 6.535079 0.423931 2.185107 0.999165 26.883395 69.198415 0.752693 0.353198 -1.143544 0.018779 -0.005059 -0.005046 0.020092 0.005521 -0.033947 0.017835 -0.012331 -0.136711 -0.064206 0.029944 0.034262 8.730689 13.972054 -0.355824 1.178057 5.509450 -0.128073 6.710564 -0.057448 476 O 19.396008 9.666296 2.633104 -0.549753 34.451157 0.51439264E+03 0.12237526E+05 8.461819 6.993012 0.272877 2.122260 0.998835 27.801979 72.848068 0.722175 0.356505 -1.140268 0.005926 -0.012710 0.021454 0.025631 -0.001267 0.034601 0.000956 -0.110466 0.067837 -0.078411 0.034440 0.043971 10.411059 12.634078 -0.967369 5.673177 6.132579 -0.812987 12.466519 0.051741 477 O -2.388335 27.909244 20.842034 -0.528402 31.698801 0.48453535E+03 0.11346274E+05 7.949876 6.769027 0.435951 2.184017 0.999209 27.226078 70.575617 0.737598 0.354616 -1.142779 0.021825 0.001026 -0.011213 0.024559 0.008171 -0.028216 0.032354 0.001977 -0.135166 -0.067567 0.030755 0.036812 9.232522 15.036749 -0.475836 0.822806 5.800113 -0.573469 6.860706 0.060019 478 O -1.437981 28.614778 18.934451 -0.538344 32.677542 0.49230799E+03 0.11575848E+05 8.141816 6.822752 0.386980 2.164181 0.999125 27.412740 71.238207 0.734644 0.354579 -1.142650 0.013905 -0.002644 0.020251 0.024707 0.000425 0.030025 0.002126 -0.104020 0.073915 -0.073514 0.033115 0.040399 9.654802 12.144099 -1.629482 4.655562 6.549522 -1.829194 10.270784 -0.055015 479 O 3.342626 29.045884 18.517522 -0.522896 30.424985 0.46277853E+03 0.10723899E+05 7.749205 6.620956 0.396663 2.175125 0.999153 27.008782 69.877449 0.744093 0.355222 -1.141135 -0.006139 -0.003439 0.019460 0.020693 -0.021059 -0.020689 0.002565 -0.100682 0.075299 -0.071197 0.026486 0.044711 8.966781 9.530244 1.605624 -3.717920 6.560073 -2.224447 10.810027 0.053280 480 O 4.627513 28.683828 20.309110 -0.552369 33.834604 0.51864447E+03 0.12354067E+05 8.330544 7.008404 0.319011 2.136128 0.998936 27.799948 72.695211 0.724046 0.355140 -1.142288 -0.021366 -0.001131 -0.012744 0.024903 -0.002986 0.018331 0.035918 0.014220 -0.181453 -0.076709 0.034346 0.042363 9.905259 15.763599 2.255371 -1.916914 6.580872 -0.576876 7.371305 -0.058114 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.002891 The total net atomic charge of the unit cell is -0.000003 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= 2252593 The rms potential error without charges in kcal/mol is= 3.49736 The rms potential error with partial charges in kcal/mol is= 0.89146 The RRMSE value at monopole order= 0.25490 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.89300 The RRMSE value at monopole order with cloud penetration is= 0.25533 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.54798 The RRMSE value at dipole order= 0.15668 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.53420 The RRMSE value at dipole order with cloud penetration= 0.15274 ****************************************************** 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.