48 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.547200 0.000000 0.000000 }, { 0.000000 7.530500 0.000000 }, { -2.979375 -3.765339 11.770106 }] Al 0.000000 0.000000 0.000000 1.644362 Al 3.273600 0.000000 0.000000 1.642437 C -1.670985 -2.025768 8.375607 -0.042814 C -0.569957 -2.349572 7.450477 -0.130194 C 0.192790 5.135762 5.171785 -0.130760 C -1.452695 -2.439956 9.722108 0.637509 C -0.908826 5.293896 6.073375 0.067429 C 3.682595 -1.551343 7.980132 -0.085289 C 1.965210 1.739520 3.394499 -0.041832 C 0.864182 1.415701 4.319629 -0.131452 C 0.101435 1.370501 6.598321 -0.128950 C 1.746920 1.325353 2.047998 0.637491 C 1.203051 1.528648 5.696731 0.068239 C 3.158830 2.213938 3.789974 -0.086389 C 5.238810 5.790929 3.394499 -0.044150 C 4.137782 -1.415767 4.319629 -0.129688 C 3.375035 -1.370601 6.598321 -0.131251 C 5.020520 6.205117 2.047998 0.637549 C 4.476651 -1.528735 5.696731 0.070630 C -0.114770 5.316504 3.789974 -0.082111 C 1.602615 2.025641 8.375607 -0.043827 C 2.703643 2.349460 7.450477 -0.130462 C 3.466390 2.394660 5.171785 -0.129061 C 1.820905 2.439808 9.722108 0.637584 C 2.364774 2.236513 6.073375 0.071044 C 0.408995 1.551223 7.980132 -0.083973 O -2.302914 -2.447493 10.675486 -0.557521 O -0.294327 -2.724612 10.174080 -0.554912 O 2.597139 1.317829 1.094620 -0.556784 O 0.588552 1.040703 1.596026 -0.555059 O 5.870739 6.212654 1.094620 -0.557667 O 3.862152 6.489773 1.596026 -0.554738 O 0.970686 2.447332 10.675486 -0.557362 O 2.979273 2.724458 10.174080 -0.554810 O 1.636800 6.784981 0.000000 -0.785641 O 4.910400 0.745520 0.000000 -0.786016 H 0.447437 4.871609 7.861371 0.129136 H 1.228215 4.882470 5.575852 0.106442 H 2.890376 -1.283866 8.755076 0.128053 H -0.153212 1.106389 3.908735 0.129016 H -0.933990 1.117216 6.194254 0.105540 H 3.951049 2.481428 3.015030 0.127969 H 3.120388 -1.106448 3.908735 0.130233 H 2.309992 -1.118214 6.279705 0.108432 H 0.677449 5.049027 3.015030 0.128119 H 3.721037 2.658772 7.861371 0.130011 H 4.531433 2.647042 5.490401 0.106650 H -0.365600 1.291377 8.775203 0.128840 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 Al 0.000000 0.000000 0.000000 1.644362 44.319899 0.59535496E+03 0.15510861E+05 13.654243 10.222781 -0.499993 1.770871 0.999905 30.723500 100.600946 0.357152 0.658254 -0.926476 -0.000015 -0.000029 0.000012 0.000034 -0.026479 -0.009117 0.031182 -0.112806 -0.030237 -0.057384 -0.021750 0.079134 16.791245 22.381536 3.103967 0.021499 10.725233 -1.121755 17.266965 -0.007308 2 Al 3.273600 0.000000 0.000000 1.642437 44.437108 0.59716608E+03 0.15568983E+05 13.671617 10.234117 -0.497695 1.771012 0.999900 30.772854 100.779304 0.357194 0.657714 -0.926718 0.000050 -0.000063 -0.000021 0.000083 0.027536 -0.009167 -0.031724 -0.112097 -0.037019 -0.056364 -0.023987 0.080351 16.814379 22.406346 -3.108388 0.021217 10.739103 1.126069 17.297687 -0.007253 3 C -1.670985 -2.025768 8.375607 -0.042814 37.753939 0.45076219E+03 0.10663965E+05 9.789849 7.105620 -0.099360 1.970097 0.999098 27.936430 79.836304 0.616378 0.420037 -1.064859 -0.008670 0.032632 -0.054536 0.064142 0.019883 -0.001340 0.024909 -0.026982 0.011544 -0.031981 -0.005071 0.037053 11.536758 10.572261 -2.273597 1.041882 6.994249 -3.504290 17.043763 0.005587 4 C -0.569957 -2.349572 7.450477 -0.130194 39.492093 0.60477206E+03 0.15400650E+05 10.061185 8.228729 0.011149 1.961764 0.999495 31.428608 93.229884 0.572867 0.419861 -1.064811 -0.014427 0.015519 0.005527 0.021898 0.013168 -0.005307 0.004225 -0.034435 -0.082585 -0.029496 -0.006028 0.035525 10.904733 10.796149 -1.453846 -0.805613 6.322875 -1.301088 15.595176 0.005057 5 C 0.192790 5.135762 5.171785 -0.130760 38.340735 0.58930067E+03 0.14925982E+05 9.877977 8.127524 0.030571 1.971185 0.998920 31.344454 93.059969 0.575293 0.420350 -1.063344 -0.013468 0.007722 -0.006577 0.016860 -0.004590 0.006075 0.001834 -0.027258 -0.051975 -0.020094 -0.002967 0.023061 10.630995 12.463535 -1.778615 -0.023209 6.519746 -1.079047 12.909705 0.004373 6 C -1.452695 -2.439956 9.722108 0.637509 24.439477 0.24011402E+03 0.49331097E+04 7.877696 5.556209 -0.106442 2.033840 0.999375 21.761102 61.138631 0.618347 0.482137 -1.012061 0.008514 0.000042 0.070909 0.071418 0.017241 0.006010 0.056583 -0.128772 -0.149901 -0.070050 -0.041609 0.111659 9.446127 8.091320 -0.705231 0.541567 5.354410 -3.374928 14.892653 -0.001182 7 C -0.908826 5.293896 6.073375 0.067429 32.251619 0.44500222E+03 0.10580275E+05 9.049447 7.237159 -0.380282 1.882084 0.998810 28.086015 82.647486 0.583668 0.441373 -1.043164 -0.018142 -0.013253 -0.012237 0.025583 0.011312 -0.010737 0.006756 0.002486 0.071169 -0.026247 -0.000870 0.027117 9.925226 10.773179 -1.975853 -0.733386 6.148322 -1.136039 12.854178 -0.000168 8 C 3.682595 -1.551343 7.980132 -0.085289 34.066665 0.49665926E+03 0.12050659E+05 9.046679 7.415150 0.192795 2.027783 0.999716 29.871475 86.747560 0.608053 0.415157 -1.066860 0.036271 -0.003728 -0.010247 0.037874 0.022834 -0.014968 0.017772 -0.033698 -0.021314 -0.039465 0.005075 0.034391 9.701007 10.280841 -2.491415 1.514544 6.617497 -1.753246 12.204681 -0.000481 9 C 1.965210 1.739520 3.394499 -0.041832 37.746291 0.45048282E+03 0.10657134E+05 9.794730 7.107593 -0.102934 1.969136 0.999143 27.927484 79.844888 0.615667 0.420531 -1.064403 0.009390 0.032743 0.055354 0.064995 -0.020649 -0.002225 -0.024414 -0.025699 0.013152 -0.032899 -0.003428 0.036327 11.545244 10.577706 2.274099 1.041497 6.999070 3.507786 17.058957 0.005590 10 C 0.864182 1.415701 4.319629 -0.131452 39.553235 0.60580986E+03 0.15433122E+05 10.068186 8.232654 0.012737 1.961658 0.999511 31.458546 93.325704 0.573078 0.419541 -1.065053 0.014008 0.014563 -0.006365 0.021185 -0.013538 -0.005561 -0.003949 -0.032641 -0.084172 -0.030001 -0.005286 0.035287 10.914631 10.803717 1.455248 -0.806987 6.327994 1.302642 15.612182 0.005043 11 C 0.101435 1.370501 6.598321 -0.128950 38.331242 0.58794213E+03 0.14883886E+05 9.879055 8.120150 0.026393 1.970339 0.998920 31.311937 92.957868 0.575307 0.420557 -1.063149 0.012566 0.007366 0.006762 0.016059 0.004241 0.005259 -0.000488 -0.024676 -0.049682 -0.018574 -0.002757 0.021331 10.636090 12.469843 1.782132 -0.001940 6.521486 1.085738 12.916940 0.004383 12 C 1.746920 1.325353 2.047998 0.637491 24.452911 0.24021333E+03 0.49356662E+04 7.880521 5.557149 -0.103607 2.034629 0.999393 21.765486 61.154390 0.618328 0.482101 -1.012079 -0.009252 0.000128 -0.070880 0.071482 -0.016854 0.005153 -0.056571 -0.129046 -0.146759 -0.069182 -0.042086 0.111268 9.451461 8.093183 0.705042 0.541163 5.356902 3.378253 14.904297 -0.001209 13 C 1.203051 1.528648 5.696731 0.068239 32.235547 0.44455801E+03 0.10568659E+05 9.053620 7.238616 -0.387351 1.880025 0.998794 28.076144 82.654779 0.582909 0.441992 -1.042643 0.017509 -0.012037 0.011880 0.024343 -0.011186 -0.011223 -0.006739 0.002783 0.070810 -0.026237 -0.001022 0.027259 9.931759 10.777467 1.976960 -0.732553 6.150648 1.137768 12.867161 -0.000165 14 C 3.158830 2.213938 3.789974 -0.086389 34.110926 0.49734417E+03 0.12071845E+05 9.055667 7.420836 0.197710 2.029128 0.999684 29.891644 86.832166 0.607728 0.415222 -1.066783 -0.035646 -0.003008 0.010320 0.037232 -0.022664 -0.015062 -0.017828 -0.033772 -0.018652 -0.039502 0.005531 0.033971 9.712505 10.292752 2.493545 1.519233 6.623625 1.756226 12.221138 -0.000484 15 C 5.238810 5.790929 3.394499 -0.044150 37.859369 0.45184195E+03 0.10695780E+05 9.806692 7.112879 -0.103321 1.968273 0.999093 27.970519 79.954104 0.616233 0.419890 -1.064964 0.008636 -0.032463 0.054165 0.063736 0.019814 -0.001380 0.024864 -0.025537 0.012147 -0.031849 -0.004746 0.036595 11.567112 10.555609 -2.268364 1.057461 7.014710 -3.525662 17.131017 0.005570 16 C 4.137782 -1.415767 4.319629 -0.129688 39.428134 0.60401893E+03 0.15375934E+05 10.050446 8.224011 0.009282 1.961765 0.999458 31.398914 93.110258 0.573016 0.419902 -1.064837 0.013479 -0.016270 -0.005503 0.021833 0.013627 -0.006383 0.004390 -0.033389 -0.083072 -0.030238 -0.005221 0.035460 10.890232 10.742808 -1.449143 -0.760924 6.333397 -1.308271 15.594491 0.004993 17 C 3.375035 -1.370601 6.598321 -0.131251 38.338525 0.58964714E+03 0.14935343E+05 9.878297 8.131093 0.032878 1.972151 0.998920 31.327424 92.978509 0.575104 0.420472 -1.063381 0.016446 -0.007254 0.000780 0.017992 -0.004132 0.008267 0.001615 -0.029030 -0.048008 -0.021068 -0.002030 0.023099 10.630913 12.711628 -1.792443 -0.339490 6.506865 -0.980844 12.674245 0.004361 18 C 5.020520 6.205117 2.047998 0.637549 24.462344 0.24017326E+03 0.49347529E+04 7.883431 5.557137 -0.108092 2.033220 0.999372 21.766134 61.160346 0.618239 0.482180 -1.012014 -0.008596 -0.000069 -0.070770 0.071290 0.017407 0.005955 0.056611 -0.128890 -0.149638 -0.069989 -0.041742 0.111731 9.459130 8.091440 -0.705725 0.548029 5.360457 -3.381973 14.925492 -0.001192 19 C 4.476651 -1.528735 5.696731 0.070630 32.318289 0.44397059E+03 0.10550192E+05 9.064247 7.231510 -0.390207 1.879871 0.998717 28.042466 82.512109 0.583532 0.441708 -1.042910 0.016916 0.013007 0.014023 0.025534 0.010945 -0.010911 0.007221 0.004135 0.074908 -0.026693 -0.001770 0.028463 9.948377 10.762646 -1.963765 -0.769140 6.157805 -1.143769 12.924678 -0.000161 20 C -0.114770 5.316504 3.789974 -0.082111 34.144738 0.49548531E+03 0.12015091E+05 9.062161 7.408882 0.184252 2.025871 0.999700 29.824812 86.587142 0.608001 0.415438 -1.066678 -0.035635 0.004354 0.012222 0.037923 0.021932 -0.014575 0.017435 -0.031284 -0.017360 -0.038111 0.005717 0.032394 9.726877 10.251751 -2.475943 1.489137 6.632303 -1.758293 12.296578 -0.000493 21 C 1.602615 2.025641 8.375607 -0.043827 37.782396 0.45162548E+03 0.10690844E+05 9.799588 7.115054 -0.102329 1.968694 0.999159 27.966759 79.979953 0.615550 0.420348 -1.064528 -0.008983 -0.032629 -0.054668 0.064295 -0.020882 -0.002419 -0.024494 -0.024864 0.012852 -0.033145 -0.003080 0.036225 11.553846 10.544069 2.261608 1.034693 7.004615 3.512433 17.112855 0.005565 22 C 2.703643 2.349460 7.450477 -0.130462 39.437324 0.60444790E+03 0.15388934E+05 10.048553 8.223891 0.012933 1.962476 0.999479 31.413654 93.147406 0.573363 0.419592 -1.065078 -0.013005 -0.015497 0.006263 0.021179 -0.014157 -0.006566 -0.004211 -0.032039 -0.085048 -0.030852 -0.004744 0.035595 10.886709 10.736668 1.448568 -0.763731 6.331474 1.306957 15.591985 0.005015 23 C 3.466390 2.394660 5.171785 -0.129061 38.263158 0.58780971E+03 0.14877599E+05 9.866360 8.117881 0.035864 1.973410 0.998926 31.285409 92.827204 0.575612 0.420417 -1.063387 -0.014670 -0.006511 0.000054 0.016050 0.003984 0.007577 -0.000280 -0.027282 -0.047102 -0.019912 -0.002168 0.022079 10.620651 12.708147 1.792870 -0.332999 6.497155 0.979804 12.656651 0.004378 24 C 1.820905 2.439808 9.722108 0.637584 24.460972 0.24024672E+03 0.49365195E+04 7.882094 5.557308 -0.103932 2.034394 0.999388 21.768425 61.163508 0.618358 0.482062 -1.012100 0.009413 -0.000093 0.070727 0.071351 -0.017125 0.005025 -0.056571 -0.129228 -0.146290 -0.069057 -0.042287 0.111343 9.456196 8.093327 0.707885 0.549716 5.358688 3.380132 14.916573 -0.001202 25 C 2.364774 2.236513 6.073375 0.071044 32.300980 0.44363019E+03 0.10541604E+05 9.068410 7.234038 -0.396074 1.878210 0.998702 28.034270 82.524973 0.582705 0.442356 -1.042377 -0.016332 0.011748 -0.013605 0.024287 -0.010854 -0.011387 -0.007214 0.004215 0.074289 -0.026672 -0.001839 0.028512 9.953864 10.769001 1.964702 -0.770830 6.159396 1.144042 12.933195 -0.000171 26 C 0.408995 1.551223 7.980132 -0.083973 34.202851 0.49655968E+03 0.12048033E+05 9.073450 7.417430 0.190398 2.027403 0.999673 29.856496 86.712571 0.607568 0.415496 -1.066608 0.034769 0.003142 -0.014017 0.037620 -0.022103 -0.014131 -0.017486 -0.032376 -0.014399 -0.038117 0.005506 0.032611 9.739309 10.170774 2.436958 1.479720 6.622299 1.767173 12.424854 -0.000493 27 O -2.302914 -2.447493 10.675486 -0.557521 36.644477 0.52548398E+03 0.12564663E+05 8.794880 7.060081 0.085569 2.082920 0.998633 27.193504 71.367367 0.720151 0.355706 -1.141232 0.067874 0.081854 -0.008995 0.106714 0.014391 -0.035340 0.058503 -0.026263 -0.004154 -0.074204 0.006724 0.067479 10.021069 9.537454 1.572566 -4.500069 6.736883 -2.838404 13.788870 0.101041 28 O -0.294327 -2.724612 10.174080 -0.554912 37.365945 0.55654200E+03 0.13486017E+05 8.925243 7.308062 0.251957 2.137763 0.998076 27.368702 72.068919 0.702397 0.359863 -1.139076 -0.041586 0.054901 0.007922 0.069327 0.004147 0.042123 0.047678 -0.025521 -0.184365 -0.093029 0.022653 0.070376 10.045509 12.111885 -2.518507 4.135954 6.587832 -2.670977 11.436811 0.070695 29 O 2.597139 1.317829 1.094620 -0.556784 36.635153 0.52518287E+03 0.12556170E+05 8.795869 7.059835 0.104961 2.089716 0.998549 27.179281 71.335776 0.719863 0.355885 -1.141042 -0.067194 0.081128 0.008840 0.105712 -0.014361 -0.035278 -0.057859 -0.026795 -0.003537 -0.073642 0.006627 0.067015 10.023837 9.537134 -1.573370 -4.501802 6.738353 2.840742 13.796025 0.100966 30 O 0.588552 1.040703 1.596026 -0.555059 37.346371 0.55615837E+03 0.13474020E+05 8.921302 7.304679 0.250022 2.137472 0.998112 27.363980 72.042664 0.702704 0.359778 -1.139175 0.042113 0.055355 -0.007936 0.070005 -0.004101 0.041911 -0.048214 -0.025737 -0.182931 -0.092872 0.022287 0.070585 10.041532 12.106063 2.517198 4.134610 6.584659 2.670577 11.433873 0.070720 31 O 5.870739 6.212654 1.094620 -0.557667 36.664396 0.52563829E+03 0.12569388E+05 8.798606 7.061234 0.085308 2.082775 0.998633 27.197228 71.382191 0.720068 0.355718 -1.141212 -0.067884 -0.081813 0.008888 0.106680 0.014471 -0.035368 0.058619 -0.026321 -0.004295 -0.074358 0.006776 0.067582 10.028806 9.537495 1.573483 -4.502277 6.740890 -2.842145 13.808033 0.100862 32 O 3.862152 6.489773 1.596026 -0.554738 37.363237 0.55636005E+03 0.13480537E+05 8.925124 7.306818 0.251393 2.137601 0.998079 27.366378 72.060480 0.702462 0.359859 -1.139077 0.041571 -0.054924 -0.008021 0.069348 0.004181 0.042233 0.047670 -0.025692 -0.184671 -0.093155 0.022659 0.070496 10.047535 12.109607 -2.519069 4.145427 6.588205 -2.672580 11.444795 0.070575 33 O 0.970686 2.447332 10.675486 -0.557362 36.657643 0.52541425E+03 0.12562869E+05 8.799238 7.060921 0.108409 2.090788 0.998556 27.183055 71.344974 0.719891 0.355838 -1.141100 0.067328 -0.080956 -0.008580 0.105643 -0.014369 -0.035265 -0.057913 -0.026887 -0.003615 -0.073679 0.006601 0.067078 10.031035 9.533859 -1.570779 -4.497367 6.741793 2.848016 13.817454 0.100104 34 O 2.979273 2.724458 10.174080 -0.554810 37.325633 0.55576917E+03 0.13462084E+05 8.917556 7.301785 0.249901 2.137508 0.998117 27.357734 72.016874 0.702900 0.359745 -1.139214 -0.042112 -0.055447 0.007998 0.070084 -0.004154 0.042012 -0.048114 -0.025914 -0.183139 -0.092916 0.022271 0.070645 10.036992 12.100217 2.517098 4.141082 6.582288 2.668587 11.428472 0.070561 35 O 1.636800 6.784981 0.000000 -0.785641 50.571916 0.88554210E+03 0.24011990E+05 10.946236 9.138357 -0.212000 1.928690 0.997945 32.033057 88.165748 0.638747 0.353637 -1.148265 -0.000034 -0.115419 0.000007 0.115419 -0.000032 -0.006644 -0.000582 -0.088796 0.676693 -0.157296 -0.068385 0.225681 12.433337 20.295253 -0.000676 -0.075500 8.089817 0.001339 8.914942 0.636208 36 O 4.910400 0.745520 0.000000 -0.786016 50.587294 0.88593057E+03 0.24025399E+05 10.948694 9.140633 -0.212931 1.928354 0.997940 32.038724 88.189520 0.638633 0.353659 -1.148236 0.000005 0.115439 0.000107 0.115439 -0.000053 -0.006681 -0.000328 -0.088927 0.676427 -0.157318 -0.068275 0.225593 12.436350 20.299300 0.000668 -0.068385 8.091910 0.000276 8.917839 0.635876 37 H 0.447437 4.871609 7.861371 0.129136 1.440570 0.12319638E+02 0.13624852E+03 2.160012 2.086020 -1.689667 2.044216 0.990594 4.593342 14.157536 0.418121 1.324555 -0.695019 0.050200 -0.009174 0.024320 0.056530 -0.006080 0.007608 -0.000472 0.025284 -0.013225 -0.012091 -0.006597 0.018688 2.176960 2.650151 -0.278784 0.261829 1.872292 -0.159557 2.008438 0.000291 38 H 1.228215 4.882470 5.575852 0.106442 1.461328 0.12178360E+02 0.13443282E+03 2.185246 2.074207 -1.649638 2.047130 0.990644 4.755369 14.691124 0.418835 1.324789 -0.694292 0.047026 -0.009849 0.016527 0.050810 -0.006480 -0.002106 -0.000940 0.028969 0.019736 -0.019229 0.006114 0.013115 2.239033 2.943166 -0.192973 0.359062 1.952401 -0.062192 1.821532 0.000033 39 H 2.890376 -1.283866 8.755076 0.128053 1.450402 0.12222653E+02 0.13270666E+03 2.070276 2.004445 -1.150153 2.298962 0.996298 3.975314 11.504736 0.457641 1.232691 -0.719364 -0.039833 0.019459 0.043070 0.061809 -0.009406 -0.010668 0.009263 0.028459 0.019515 -0.021737 -0.002091 0.023827 2.070954 2.242415 -0.216702 -0.432455 1.831547 0.106859 2.138899 -0.000038 40 H -0.153212 1.106389 3.908735 0.129016 1.440433 0.12319951E+02 0.13627727E+03 2.161521 2.087351 -1.702565 2.039480 0.990726 4.596586 14.177146 0.417521 1.326213 -0.694677 -0.050538 -0.009157 -0.024456 0.056886 0.005983 0.007422 0.000469 0.025125 -0.012691 -0.012035 -0.006380 0.018415 2.178594 2.652072 0.279048 0.262022 1.873597 0.159722 2.010113 0.000291 41 H -0.933990 1.117216 6.194254 0.105540 1.469088 0.12251894E+02 0.13542254E+03 2.190955 2.078793 -1.641653 2.049062 0.990591 4.765344 14.722506 0.418955 1.322667 -0.694702 -0.047096 -0.010024 -0.016716 0.050970 0.006531 -0.002170 0.000928 0.029384 0.019471 -0.019395 0.006017 0.013378 2.245302 2.953288 0.193957 0.360972 1.957561 0.062442 1.825055 0.000033 42 H 3.951049 2.481428 3.015030 0.127969 1.452301 0.12243337E+02 0.13298969E+03 2.072115 2.006156 -1.154074 2.297196 0.996252 3.978408 11.516859 0.457433 1.232710 -0.719349 0.039802 0.019288 -0.043178 0.061810 0.009608 -0.010636 -0.009240 0.028500 0.019030 -0.021756 -0.002125 0.023881 2.072882 2.244521 0.216760 -0.432910 1.833026 -0.106866 2.141097 -0.000037 43 H 3.120388 -1.106448 3.908735 0.130233 1.431758 0.12223528E+02 0.13492543E+03 2.152286 2.078870 -1.687571 2.046741 0.990470 4.573244 14.083475 0.418523 1.325835 -0.694829 -0.050544 0.009057 -0.023921 0.056648 -0.006133 0.007490 -0.000501 0.025313 -0.013306 -0.012093 -0.006572 0.018665 2.168724 2.641022 -0.279655 0.265890 1.869271 -0.158033 1.995881 0.000289 44 H 2.309992 -1.118214 6.279705 0.108432 1.439755 0.11928880E+02 0.13095692E+03 2.163470 2.052911 -1.626974 2.060094 0.990292 4.693089 14.443652 0.421120 1.324866 -0.694507 -0.050376 0.009696 -0.006717 0.051738 -0.006856 -0.003537 -0.000205 0.031399 0.015710 -0.019784 0.004144 0.015640 2.217931 2.950299 -0.191889 0.315391 1.937322 -0.048956 1.766173 0.000034 45 H 0.677449 5.049027 3.015030 0.128119 1.449458 0.12198146E+02 0.13235172E+03 2.068055 2.001341 -1.141925 2.302428 0.996419 3.970214 11.479770 0.458449 1.231344 -0.719683 0.040155 -0.019454 -0.043006 0.061972 -0.009502 -0.010650 0.009237 0.028510 0.019801 -0.021824 -0.002037 0.023861 2.069244 2.240835 -0.215809 -0.435304 1.831163 0.107037 2.135734 -0.000038 46 H 3.721037 2.658772 7.861371 0.130011 1.432582 0.12236568E+02 0.13511954E+03 2.154256 2.080925 -1.698704 2.042811 0.990588 4.574884 14.095969 0.417987 1.327041 -0.694598 0.050890 0.008975 0.024119 0.057027 0.006026 0.007318 0.000493 0.025167 -0.012816 -0.012036 -0.006371 0.018407 2.170487 2.642907 0.280633 0.266045 1.870819 0.158279 1.997736 0.000290 47 H 4.531433 2.647042 5.490401 0.106650 1.453199 0.12065875E+02 0.13283570E+03 2.175864 2.063678 -1.635205 2.055148 0.990105 4.720243 14.546390 0.420333 1.323599 -0.694693 0.051365 0.009673 0.007002 0.052735 0.006802 -0.003617 0.000128 0.031411 0.016664 -0.019922 0.004348 0.015574 2.231190 2.971211 0.194084 0.318585 1.947420 0.049556 1.774940 0.000034 48 H -0.365600 1.291377 8.775203 0.128840 1.447775 0.12180910E+02 0.13211665E+03 2.066421 1.999885 -1.147832 2.300182 0.996635 3.966447 11.466409 0.458635 1.231293 -0.719698 -0.037784 -0.018099 0.045107 0.061562 0.009381 -0.010984 -0.009720 0.027486 0.020558 -0.021631 -0.002462 0.024093 2.067463 2.220939 0.209461 -0.434587 1.826390 -0.103542 2.155059 -0.000031 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.996710 The total net atomic charge of the unit cell is 0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 1785 The rms potential error without charges in kcal/mol is= 2.16723 The rms potential error with partial charges in kcal/mol is= 0.55182 The RRMSE value at monopole order= 0.25462 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.55628 The RRMSE value at monopole order with cloud penetration is= 0.25668 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.23165 The RRMSE value at dipole order= 0.10689 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.22889 The RRMSE value at dipole order with cloud penetration= 0.10562 ****************************************************** 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.