72 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.732000 0.000000 0.000000 }, { -1.173773 10.530787 0.000000 }, { -3.481387 -5.004843 11.017711 }] Cu 3.027004 7.474623 6.562810 0.969751 Cu 6.905521 -1.790676 6.476100 1.048667 Cu 5.000281 6.286421 4.567282 1.002398 Cu 0.153716 6.375821 6.675521 1.015627 Cu 2.049836 -1.948679 4.454901 0.969706 Cu -1.828681 7.316620 4.541611 1.048630 Cu 0.076559 -0.760477 6.450429 1.002405 Cu 4.923124 -0.849877 4.342190 1.015665 H 5.506108 4.911784 0.477067 0.125766 H 5.118328 6.338304 -0.029748 0.137456 H -1.045724 2.159642 5.490125 0.134411 H 7.863215 2.494972 4.195544 0.145934 H 3.489166 0.015513 0.188403 0.138877 H 4.410246 1.271459 0.328328 0.141520 H 1.303945 3.409886 5.478006 0.144407 H 2.113687 3.124363 6.785808 0.156420 H 5.024826 6.233384 6.933446 0.439877 H -0.796324 -2.877452 7.440260 0.393097 H 4.509927 -0.916173 6.590795 0.516385 H 2.238589 -2.008776 7.368645 0.438578 H -0.429268 0.614160 10.540644 0.125766 H 3.439899 4.192483 0.029748 0.137460 H 6.122564 3.366302 5.527586 0.134408 H -2.786375 3.030972 6.822167 0.145926 H 1.587674 5.510431 10.829308 0.138884 H 0.666594 4.254485 10.689383 0.141526 H 3.772895 2.116058 5.539705 0.144407 H 2.963153 2.401581 4.231903 0.156420 H 0.052014 -0.707440 4.084265 0.439875 H 5.873164 8.403396 3.577451 0.393090 H 0.566913 6.442117 4.426916 0.516387 H 2.838251 7.534720 3.649066 0.438589 C 4.356239 5.933413 1.819024 0.661562 C 4.774489 5.546280 0.410961 -0.291032 C 7.088339 0.889694 5.225700 0.692243 C -1.941631 2.234237 5.126541 -0.294678 C 0.583596 -4.236934 9.401413 0.665681 C 0.811387 -4.567251 10.863463 -0.305183 C 2.893224 4.657333 5.703869 0.687103 C 2.199583 3.328972 5.841590 -0.305902 C 0.720601 -0.407469 9.198687 0.661561 C 0.302351 -0.020336 10.606750 -0.291036 C -2.011499 4.636250 5.792011 0.692234 C 7.018471 3.291707 5.891170 -0.294671 C 5.667017 -0.767909 1.616298 0.665684 C 4.265453 10.093195 0.154248 -0.305196 C 2.183616 0.868611 5.313842 0.687102 C 2.877257 2.196972 5.176121 -0.305905 O 5.214448 5.694615 2.720273 -0.542920 O 3.239844 6.457907 1.999715 -0.580214 O -2.156261 0.038350 6.007958 -0.599059 O 6.048873 0.744751 4.529381 -0.552036 O -0.507181 -3.738355 9.087408 -0.582013 O 0.337371 6.025045 8.588306 -0.543591 O 3.910224 4.730149 4.975598 -0.545103 O 2.367958 5.614847 6.338489 -0.609949 O 4.899300 6.931882 6.434343 -0.906994 O -0.995497 -2.344952 6.757162 -0.949588 O 5.043972 -1.262215 6.274586 -1.034620 O 2.352401 -2.505552 6.779198 -1.012864 O -0.137608 -0.168671 8.297438 -0.542920 O 1.836996 -0.931963 9.017996 -0.580212 O 7.233101 5.487594 5.009753 -0.599060 O -0.972033 4.781193 6.488330 -0.552031 O 5.584021 9.264299 1.930303 -0.582009 O 4.739469 -0.499101 2.429405 -0.543597 O 1.166616 0.795795 6.042113 -0.545094 O 2.708882 -0.088903 4.679222 -0.609941 O 0.177540 -1.405938 4.583368 -0.906981 O 6.072337 7.870896 4.260549 -0.949596 O 0.032868 6.788159 4.743125 -1.034609 O 2.724439 8.031496 4.238513 -1.012878 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 3.027004 7.474623 6.562810 0.969751 49.002526 0.83938514E+03 0.21909817E+05 11.921937 10.210104 0.702046 2.170990 0.997424 39.372271 98.078492 0.503847 0.465726 -1.098699 -0.024516 0.025271 -0.069662 0.078054 0.015773 -0.026443 -0.019022 0.033685 -0.507421 -0.172966 0.061747 0.111219 13.990746 20.558248 1.379990 -2.338285 13.602514 -0.402968 7.811475 0.670231 2 Cu 6.905521 -1.790676 6.476100 1.048667 46.343829 0.75625710E+03 0.19195823E+05 11.436974 9.659733 0.736086 2.201734 0.997335 37.718799 92.087676 0.521527 0.462692 -1.102568 -0.002696 -0.040309 -0.064540 0.076141 0.010102 0.033488 -0.012078 0.048184 -0.552376 -0.188486 0.067201 0.121285 13.548806 20.280708 1.548371 2.161150 12.909298 -0.241138 7.456411 0.685212 3 Cu 5.000281 6.286421 4.567282 1.002398 52.727320 0.95779024E+03 0.25578523E+05 12.131552 10.697348 0.752321 2.209095 0.993737 38.160151 93.021995 0.511903 0.448036 -1.120682 0.070965 0.008005 0.014740 0.072921 0.075538 -0.022584 0.040706 -0.107437 0.092842 -0.118442 0.028309 0.090132 13.727201 14.023702 3.609482 -0.289362 13.570208 0.974739 13.587694 0.622102 4 Cu 0.153716 6.375821 6.675521 1.015627 50.819899 0.91886518E+03 0.24256315E+05 11.782261 10.425779 0.911422 2.268144 0.994404 37.604081 90.776169 0.523042 0.443605 -1.124836 0.068799 0.004634 -0.023479 0.072842 0.080935 0.017970 -0.036506 -0.101459 0.148485 -0.126698 0.039316 0.087382 13.257047 13.453568 3.245730 -0.271124 12.705917 -1.127681 13.611658 -0.671240 5 Cu 2.049836 -1.948679 4.454901 0.969706 49.005823 0.83945241E+03 0.21912003E+05 11.922367 10.210432 0.701992 2.170956 0.997425 39.374024 98.083677 0.503845 0.465718 -1.098703 0.024522 -0.025268 0.069673 0.078064 0.015765 -0.026428 -0.019034 0.033705 -0.507116 -0.172866 0.061696 0.111170 13.991296 20.559160 1.380049 -2.338414 13.602988 -0.402995 7.811739 0.669997 6 Cu -1.828681 7.316620 4.541611 1.048630 46.346704 0.75631213E+03 0.19197576E+05 11.437414 9.660061 0.735986 2.201693 0.997335 37.720122 92.091858 0.521520 0.462690 -1.102569 0.002690 0.040301 0.064542 0.076139 0.010099 0.033483 -0.012041 0.048193 -0.552063 -0.188379 0.067141 0.121238 13.549381 20.281699 1.548460 2.161283 12.909768 -0.241146 7.456677 0.684341 7 Cu 0.076559 -0.760477 6.450429 1.002405 52.727130 0.95778706E+03 0.25578402E+05 12.131495 10.697309 0.752330 2.209099 0.993737 38.160118 93.021680 0.511906 0.448034 -1.120684 -0.070959 -0.008008 -0.014737 0.072914 0.075521 -0.022575 0.040702 -0.107432 0.092806 -0.118418 0.028294 0.090124 13.727124 14.023573 3.609427 -0.289357 13.570144 0.974747 13.587656 0.622086 8 Cu 4.923124 -0.849877 4.342190 1.015665 50.817579 0.91881099E+03 0.24254415E+05 11.781663 10.425275 0.911618 2.268212 0.994405 37.603591 90.772754 0.523072 0.443588 -1.124851 -0.068796 -0.004635 0.023479 0.072840 0.080918 0.017966 -0.036501 -0.101442 0.148436 -0.126670 0.039303 0.087367 13.256350 13.452834 3.245563 -0.271098 12.705261 -1.127587 13.610954 -0.671545 9 H 5.506108 4.911784 0.477067 0.125766 1.247639 0.10109508E+02 0.10360770E+03 1.817567 1.779550 -1.089104 2.356362 0.996851 3.464343 9.419699 0.508771 1.174686 -0.735594 0.011691 -0.024589 0.001338 0.027260 -0.001235 0.007860 -0.004127 -0.003417 -0.021928 -0.012317 0.003068 0.009249 1.813145 1.853286 -0.381652 0.091732 1.862712 0.048233 1.723437 0.000016 10 H 5.118328 6.338304 -0.029748 0.137456 1.101081 0.86664308E+01 0.85979107E+02 1.724296 1.691376 -0.682624 2.560320 0.999785 3.268742 8.918207 0.498749 1.237859 -0.721669 0.000735 0.017294 -0.021673 0.027737 0.003877 0.003650 -0.006296 -0.002493 0.008319 -0.009346 0.001544 0.007802 1.720800 1.429575 0.222052 -0.092436 2.038982 -0.212504 1.693841 0.000234 11 H -1.045724 2.159642 5.490125 0.134411 0.980569 0.71934543E+01 0.68919586E+02 1.637585 1.567652 -1.135129 2.341149 0.995846 3.523726 9.815516 0.499008 1.281130 -0.707179 0.020706 0.001323 0.018420 0.027745 -0.000915 0.001695 0.000377 0.005722 0.013549 -0.005305 0.000156 0.005148 1.680289 2.180474 -0.082666 0.272541 1.515936 -0.007593 1.344457 -0.000919 12 H 7.863215 2.494972 4.195544 0.145934 0.965080 0.73707931E+01 0.69376741E+02 1.503541 1.500113 -0.652323 2.579843 0.999965 2.976600 7.602769 0.568384 1.144893 -0.744879 -0.003855 0.013591 -0.025808 0.029422 -0.001714 -0.000887 -0.001877 -0.003219 0.021712 -0.006157 -0.001471 0.007627 1.490087 1.311422 0.017476 -0.007438 1.424600 -0.137663 1.734239 0.000660 13 H 3.489166 0.015513 0.188403 0.138877 1.189230 0.95567003E+01 0.96770702E+02 1.783214 1.750037 -0.983436 2.417671 0.997880 3.344001 9.097918 0.503330 1.201760 -0.729936 -0.015300 -0.020950 0.010730 0.028074 0.005517 -0.001961 -0.001480 -0.000160 -0.025939 -0.008977 -0.001179 0.010156 1.779992 1.927591 0.232165 -0.198898 1.630596 -0.229126 1.781788 -0.000999 14 H 4.410246 1.271459 0.328328 0.141520 0.976085 0.73923371E+01 0.70667087E+02 1.597341 1.565335 -0.689846 2.558251 0.999782 3.218322 8.693922 0.515474 1.242979 -0.719022 0.012979 0.018358 0.017729 0.028631 0.001989 0.005893 0.006888 -0.006772 -0.015345 -0.010653 -0.000340 0.010992 1.601311 1.273758 0.017012 0.073956 1.915998 0.241868 1.614178 -0.000368 15 H 1.303945 3.409886 5.478006 0.144407 0.994980 0.74959022E+01 0.72087081E+02 1.626596 1.580810 -0.857260 2.479923 0.998384 3.321390 9.073141 0.509455 1.250163 -0.716191 -0.023027 -0.005812 -0.014878 0.028025 -0.003080 0.008916 0.001231 0.005989 0.012386 -0.009051 -0.002602 0.011654 1.651330 2.101465 -0.081809 0.187085 1.528438 -0.001002 1.324086 0.000148 16 H 2.113687 3.124363 6.785808 0.156420 0.966310 0.73979051E+01 0.70354025E+02 1.561880 1.547607 -0.685923 2.574007 0.999925 3.064255 8.112409 0.530496 1.214070 -0.727167 -0.000689 -0.013261 0.028963 0.031862 -0.004768 0.000618 -0.001464 -0.004741 0.031256 -0.010537 -0.000118 0.010655 1.560729 1.331010 0.025004 -0.095461 1.501000 -0.114277 1.850176 0.000042 17 H 5.024826 6.233384 6.933446 0.439877 0.446435 0.28298233E+01 0.22196647E+02 1.134003 1.127797 -1.232316 2.515519 0.999903 2.132495 5.990382 0.463281 1.685520 -0.638744 0.011287 -0.027765 0.023157 0.037875 -0.000111 0.004398 -0.013586 -0.011185 0.001832 -0.012542 -0.004569 0.017111 1.136433 1.106064 -0.029530 0.042353 1.212581 -0.102508 1.090653 0.002357 18 H -0.796324 -2.877452 7.440260 0.393097 0.595141 0.40043497E+01 0.34791707E+02 1.389598 1.340903 -1.994598 2.028950 0.996815 3.336054 10.374480 0.418666 1.683814 -0.629092 -0.006187 -0.006357 0.013928 0.016513 0.013898 -0.000237 0.005847 0.004856 -0.004582 -0.014989 -0.000663 0.015652 1.430656 1.308955 -0.110451 0.191612 1.428110 -0.249336 1.554903 0.002156 19 H 4.509927 -0.916173 6.590795 0.516385 0.224058 0.11192959E+01 0.69423861E+01 0.702187 0.697663 -1.420822 2.495368 0.999904 1.589162 3.932194 0.605570 1.630714 -0.645916 -0.016234 0.016526 0.012749 0.026442 -0.005840 -0.005567 0.008738 0.001022 -0.002052 -0.009169 -0.004304 0.013473 0.706999 0.748862 -0.031480 -0.042277 0.703046 0.011929 0.669091 0.000671 20 H 2.238589 -2.008776 7.368645 0.438578 0.330198 0.18979138E+01 0.13699886E+02 0.966406 0.951095 -1.390494 2.396061 0.999781 2.365761 6.734164 0.474748 1.787322 -0.618979 0.002354 0.007359 0.012362 0.014578 0.010034 -0.000333 -0.004278 0.003462 0.000541 -0.011131 0.000163 0.010968 0.982200 0.927668 -0.046945 -0.082080 0.999823 0.114988 1.019111 -0.000390 21 H -0.429268 0.614160 10.540644 0.125766 1.247644 0.10109568E+02 0.10360849E+03 1.817573 1.779556 -1.089114 2.356357 0.996851 3.464354 9.419741 0.508770 1.174687 -0.735594 -0.011691 0.024589 -0.001338 0.027260 -0.001235 0.007860 -0.004127 -0.003418 -0.021928 -0.012317 0.003068 0.009249 1.813151 1.853291 -0.381653 0.091732 1.862718 0.048234 1.723444 0.000016 22 H 3.439899 4.192483 0.029748 0.137460 1.101083 0.86664581E+01 0.85979438E+02 1.724297 1.691377 -0.682623 2.560319 0.999785 3.268750 8.918230 0.498750 1.237856 -0.721669 -0.000734 -0.017293 0.021673 0.027736 0.003877 0.003649 -0.006296 -0.002493 0.008319 -0.009346 0.001544 0.007802 1.720800 1.429576 0.222052 -0.092436 2.038983 -0.212504 1.693842 0.000239 23 H 6.122564 3.366302 5.527586 0.134408 0.980569 0.71934478E+01 0.68919509E+02 1.637586 1.567653 -1.135119 2.341153 0.995846 3.523724 9.815510 0.499008 1.281132 -0.707178 -0.020706 -0.001323 -0.018420 0.027745 -0.000915 0.001694 0.000378 0.005722 0.013548 -0.005304 0.000157 0.005148 1.680290 2.180476 -0.082667 0.272543 1.515936 -0.007594 1.344458 -0.000918 24 H -2.786375 3.030972 6.822167 0.145926 0.965097 0.73709685E+01 0.69378843E+02 1.503564 1.500135 -0.652322 2.579842 0.999965 2.976627 7.602877 0.568377 1.144900 -0.744878 0.003855 -0.013590 0.025808 0.029421 -0.001714 -0.000887 -0.001877 -0.003219 0.021710 -0.006157 -0.001470 0.007627 1.490110 1.311440 0.017476 -0.007439 1.424622 -0.137667 1.734268 0.000651 25 H 1.587674 5.510431 10.829308 0.138884 1.189219 0.95565961E+01 0.96769457E+02 1.783209 1.750032 -0.983437 2.417673 0.997880 3.343982 9.097880 0.503328 1.201766 -0.729935 0.015300 0.020949 -0.010731 0.028073 0.005517 -0.001961 -0.001480 -0.000160 -0.025938 -0.008976 -0.001179 0.010155 1.779986 1.927585 0.232163 -0.198896 1.630591 -0.229124 1.781782 -0.000998 26 H 0.666594 4.254485 10.689383 0.141526 0.976074 0.73922355E+01 0.70665905E+02 1.597332 1.565326 -0.689848 2.558253 0.999782 3.218302 8.693868 0.515474 1.242983 -0.719021 -0.012978 -0.018357 -0.017729 0.028631 0.001989 0.005893 0.006888 -0.006772 -0.015346 -0.010653 -0.000339 0.010992 1.601302 1.273752 0.017012 0.073955 1.915986 0.241866 1.614168 -0.000373 27 H 3.772895 2.116058 5.539705 0.144407 0.994970 0.74958070E+01 0.72085988E+02 1.626591 1.580805 -0.857266 2.479923 0.998384 3.321371 9.073099 0.509453 1.250172 -0.716190 0.023028 0.005813 0.014879 0.028026 -0.003080 0.008917 0.001231 0.005989 0.012386 -0.009051 -0.002603 0.011654 1.651325 2.101458 -0.081809 0.187085 1.528433 -0.001002 1.324082 0.000149 28 H 2.963153 2.401581 4.231903 0.156420 0.966306 0.73978640E+01 0.70353508E+02 1.561874 1.547601 -0.685926 2.574007 0.999925 3.064245 8.112365 0.530498 1.214067 -0.727168 0.000689 0.013262 -0.028963 0.031863 -0.004768 0.000618 -0.001464 -0.004741 0.031257 -0.010537 -0.000118 0.010656 1.560722 1.331005 0.025004 -0.095461 1.500994 -0.114276 1.850169 0.000050 29 H 0.052014 -0.707440 4.084265 0.439875 0.446461 0.28300344E+01 0.22198711E+02 1.134043 1.127836 -1.232310 2.515514 0.999903 2.132561 5.990618 0.463275 1.685510 -0.638745 -0.011287 0.027763 -0.023158 0.037874 -0.000110 0.004397 -0.013586 -0.011183 0.001835 -0.012542 -0.004568 0.017111 1.136473 1.106101 -0.029532 0.042355 1.212627 -0.102515 1.090690 0.002356 30 H 5.873164 8.403396 3.577451 0.393090 0.595164 0.40045419E+01 0.34793733E+02 1.389622 1.340925 -1.994615 2.028935 0.996815 3.336119 10.374675 0.418668 1.683789 -0.629095 0.006189 0.006357 -0.013929 0.016514 0.013898 -0.000236 0.005848 0.004854 -0.004580 -0.014989 -0.000663 0.015653 1.430682 1.308978 -0.110454 0.191618 1.428135 -0.249343 1.554932 0.002156 31 H 0.566913 6.442117 4.426916 0.516387 0.224062 0.11193183E+01 0.69425581E+01 0.702192 0.697668 -1.420830 2.495360 0.999904 1.589177 3.932237 0.605571 1.630705 -0.645917 0.016233 -0.016525 -0.012749 0.026441 -0.005839 -0.005567 0.008738 0.001023 -0.002049 -0.009169 -0.004304 0.013472 0.707005 0.748868 -0.031481 -0.042278 0.703051 0.011929 0.669095 0.000669 32 H 2.838251 7.534720 3.649066 0.438589 0.330198 0.18979166E+01 0.13699910E+02 0.966404 0.951093 -1.390501 2.396058 0.999781 2.365761 6.734162 0.474750 1.787312 -0.618980 -0.002354 -0.007359 -0.012362 0.014578 0.010034 -0.000333 -0.004278 0.003460 0.000543 -0.011131 0.000163 0.010967 0.982198 0.927667 -0.046945 -0.082080 0.999820 0.114986 1.019108 -0.000393 33 C 4.356239 5.933413 1.819024 0.661562 21.753851 0.24286853E+03 0.49846519E+04 7.285305 5.573730 -0.032613 2.059995 0.999697 21.407029 59.359469 0.622144 0.479680 -1.017278 0.007784 0.001113 0.029342 0.030377 0.053934 0.006803 -0.014388 -0.109117 -0.152065 -0.063140 -0.039675 0.102815 8.669056 6.691321 -1.355233 0.612617 5.388144 2.233551 13.927703 0.001283 34 C 4.774489 5.546280 0.410961 -0.291032 29.939847 0.40384743E+03 0.93748621E+04 8.499878 6.646278 -0.123149 1.947174 0.998651 30.015244 87.372440 0.643262 0.410177 -1.062092 -0.089648 -0.039260 -0.049876 0.109844 0.006990 0.033354 -0.016839 -0.017406 -0.009396 -0.043745 0.012241 0.031504 10.380976 6.494775 0.578339 1.348156 8.005051 4.082798 16.643104 0.008912 35 C 7.088339 0.889694 5.225700 0.692243 21.215187 0.22451576E+03 0.45233090E+04 7.151757 5.373701 0.031144 2.096953 0.999530 20.714097 57.112402 0.630326 0.482316 -1.014770 -0.018946 -0.031127 0.012799 0.038622 -0.040346 -0.067423 0.042634 0.024969 0.140309 -0.066451 -0.047247 0.113698 8.468262 8.288027 1.454896 2.442248 11.654983 -0.857697 5.461776 0.000652 36 C -1.941631 2.234237 5.126541 -0.294678 29.590084 0.43130752E+03 0.10097054E+05 8.332910 6.833848 0.059226 2.014630 0.998236 29.294139 83.419654 0.644353 0.406046 -1.073356 -0.066893 0.076321 0.058334 0.117057 -0.033104 -0.003402 0.014303 -0.014144 0.051941 -0.043203 0.007929 0.035274 9.776669 8.066817 0.788493 0.151786 15.432015 1.028813 5.831174 0.001773 37 C 0.583596 -4.236934 9.401413 0.665681 21.451302 0.23684437E+03 0.48343273E+04 7.211207 5.498649 -0.027904 2.061132 0.999721 21.366909 59.235073 0.626834 0.478719 -1.017000 0.012771 -0.000897 -0.028892 0.031601 0.048044 0.009468 0.016334 -0.112255 -0.178425 -0.062139 -0.043576 0.105715 8.534235 7.127393 -1.838020 0.842189 5.343433 -2.169404 13.131879 -0.001011 38 C 0.811387 -4.567251 10.863463 -0.305183 30.683756 0.42860139E+03 0.10049071E+05 8.546479 6.794820 -0.065698 1.963431 0.998890 29.926560 86.154927 0.646696 0.403956 -1.071411 0.093898 -0.066541 0.011038 0.115612 -0.000485 0.013030 0.004204 -0.004524 -0.098481 -0.036517 0.017321 0.019196 10.244619 7.360125 -1.848155 2.575305 8.273879 -3.694427 15.099854 -0.009739 39 C 2.893224 4.657333 5.703869 0.687103 21.424585 0.21957087E+03 0.43888198E+04 7.122579 5.260337 0.214515 2.154744 0.999449 20.543830 55.988798 0.648409 0.472589 -1.022346 0.013493 0.033150 -0.003533 0.035965 -0.034034 0.076314 -0.018607 0.040514 0.179032 -0.076133 -0.039797 0.115929 8.543781 8.097687 1.094489 -2.404834 12.310552 0.803185 5.223103 0.003630 40 C 2.199583 3.328972 5.841590 -0.305902 31.127570 0.42392205E+03 0.98710791E+04 8.535804 6.699149 -0.011022 1.986929 0.998902 29.225251 82.717833 0.662587 0.396995 -1.080550 0.053999 -0.079230 -0.050057 0.108162 -0.029568 0.001843 0.018496 -0.014148 0.060966 -0.043301 0.008487 0.034814 10.381553 7.836613 0.752212 -0.746559 17.344935 0.993172 5.963111 0.010791 41 C 0.720601 -0.407469 9.198687 0.661561 21.753895 0.24286910E+03 0.49846668E+04 7.285314 5.573736 -0.032602 2.059997 0.999697 21.407061 59.359581 0.622143 0.479680 -1.017278 -0.007785 -0.001113 -0.029343 0.030378 0.053935 0.006804 -0.014389 -0.109119 -0.152067 -0.063141 -0.039676 0.102817 8.669066 6.691324 -1.355235 0.612615 5.388152 2.233555 13.927723 0.001281 42 C 0.302351 -0.020336 10.606750 -0.291036 29.940007 0.40384990E+03 0.93749359E+04 8.499913 6.646303 -0.123153 1.947172 0.998651 30.015361 87.372916 0.643260 0.410177 -1.062092 0.089648 0.039260 0.049877 0.109845 0.006990 0.033354 -0.016839 -0.017407 -0.009403 -0.043746 0.012242 0.031504 10.381024 6.494796 0.578341 1.348161 8.005083 4.082824 16.643192 0.008912 43 C -2.011499 4.636250 5.792011 0.692234 21.215272 0.22451674E+03 0.45233321E+04 7.151770 5.373709 0.031169 2.096960 0.999530 20.714123 57.112430 0.630326 0.482315 -1.014771 0.018942 0.031128 -0.012798 0.038620 -0.040347 -0.067425 0.042635 0.024967 0.140306 -0.066452 -0.047249 0.113700 8.468280 8.288040 1.454906 2.442249 11.655017 -0.857705 5.461784 0.000649 44 C 7.018471 3.291707 5.891170 -0.294671 29.589888 0.43130405E+03 0.10096955E+05 8.332878 6.833823 0.059230 2.014632 0.998236 29.294041 83.419371 0.644353 0.406046 -1.073355 0.066892 -0.076318 -0.058334 0.117055 -0.033107 -0.003404 0.014306 -0.014146 0.051936 -0.043206 0.007926 0.035279 9.776627 8.066791 0.788490 0.151786 15.431928 1.028798 5.831164 0.001764 45 C 5.667017 -0.767909 1.616298 0.665684 21.451251 0.23684372E+03 0.48343084E+04 7.211183 5.498633 -0.027888 2.061138 0.999721 21.366862 59.234815 0.626837 0.478717 -1.017001 -0.012772 0.000897 0.028895 0.031604 0.048045 0.009465 0.016336 -0.112256 -0.178438 -0.062142 -0.043577 0.105719 8.534204 7.127380 -1.838017 0.842194 5.343419 -2.169397 13.131814 -0.001009 46 C 4.265453 10.093195 0.154248 -0.305196 30.683955 0.42860490E+03 0.10049172E+05 8.546512 6.794847 -0.065696 1.963431 0.998890 29.926662 86.155267 0.646695 0.403955 -1.071411 -0.093897 0.066541 -0.011042 0.115612 -0.000485 0.013031 0.004204 -0.004524 -0.098481 -0.036518 0.017322 0.019196 10.244663 7.360155 -1.848171 2.575322 8.273909 -3.694453 15.099924 -0.009743 47 C 2.183616 0.868611 5.313842 0.687102 21.424660 0.21957182E+03 0.43888411E+04 7.122580 5.260338 0.214534 2.154750 0.999449 20.543861 55.988791 0.648412 0.472587 -1.022348 -0.013493 -0.033154 0.003533 0.035969 -0.034037 0.076318 -0.018608 0.040514 0.179051 -0.076139 -0.039798 0.115936 8.543780 8.097673 1.094489 -2.404828 12.310565 0.803192 5.223102 0.003629 48 C 2.877257 2.196972 5.176121 -0.305905 31.127577 0.42392227E+03 0.98710797E+04 8.535783 6.699135 -0.011007 1.986935 0.998902 29.225233 82.717607 0.662591 0.396993 -1.080552 -0.053997 0.079235 0.050059 0.108165 -0.029565 0.001846 0.018495 -0.014149 0.060973 -0.043301 0.008489 0.034811 10.381525 7.836595 0.752208 -0.746556 17.344883 0.993172 5.963098 0.010788 49 O 5.214448 5.694615 2.720273 -0.542920 35.380885 0.50933886E+03 0.12069566E+05 8.533983 6.932427 0.458745 2.190886 0.998603 27.425647 71.374809 0.730510 0.353830 -1.144106 -0.013687 0.003860 -0.027274 0.030759 0.024988 0.031397 -0.007449 -0.047860 0.075822 -0.059252 0.020444 0.038808 9.822067 7.669231 -0.266661 4.211019 5.821047 0.637459 15.975924 0.075428 50 O 3.239844 6.457907 1.999715 -0.580214 27.311301 0.45212943E+03 0.10385170E+05 7.028738 6.482141 0.913317 2.342741 0.998787 27.223664 69.440742 0.765156 0.348502 -1.150037 0.013173 0.014998 -0.000630 0.019971 -0.017469 -0.059322 0.026409 -0.046863 -0.236974 -0.109055 0.025706 0.083349 7.281102 7.920214 -2.266885 -1.589034 6.582361 1.771912 7.340731 0.000221 51 O -2.156261 0.038350 6.007958 -0.599059 40.699827 0.60343838E+03 0.14945957E+05 9.422150 7.636513 0.250064 2.112711 0.997455 28.685461 76.782852 0.682381 0.362400 -1.135190 -0.020261 0.030719 -0.002137 0.036861 -0.053022 -0.023926 0.010171 -0.037279 0.087287 -0.072661 0.013748 0.058912 10.841593 10.127644 -2.471844 2.731781 14.850215 -3.866770 7.546921 0.047089 52 O 6.048873 0.744751 4.529381 -0.552036 34.265896 0.50246226E+03 0.11835474E+05 8.254896 6.837867 0.596966 2.243382 0.998549 27.058219 69.615399 0.745169 0.348955 -1.151065 0.017472 0.013572 0.000779 0.022138 0.009535 0.006883 0.024067 0.072230 0.087479 -0.058072 0.017624 0.040448 9.326266 12.110734 3.191476 3.808070 8.734302 1.518774 7.133763 -0.042665 53 O -0.507181 -3.738355 9.087408 -0.582013 29.266117 0.46034204E+03 0.10640158E+05 7.455868 6.570046 0.720634 2.273486 0.998538 27.520679 70.823065 0.753618 0.351631 -1.145458 0.009760 0.012475 -0.006057 0.016958 -0.013857 0.082733 -0.024443 -0.053334 -0.225239 -0.126334 0.038615 0.087720 7.994536 9.103812 -2.595704 2.679588 6.663922 -2.032567 8.215874 0.012346 54 O 0.337371 6.025045 8.588306 -0.543591 35.972374 0.54274886E+03 0.13065067E+05 8.651434 7.197896 0.334779 2.158842 0.996884 27.459096 71.987836 0.710804 0.357967 -1.140970 -0.019572 0.005168 0.031176 0.037171 0.023965 -0.034418 0.006252 -0.037221 0.080272 -0.057385 0.014149 0.043236 9.769652 7.654052 -0.629623 -3.310854 5.804107 -0.461661 15.850796 -0.087521 55 O 3.910224 4.730149 4.975598 -0.545103 35.639909 0.52367127E+03 0.12449177E+05 8.460816 6.982546 0.514564 2.221155 0.997978 26.936691 69.366927 0.737945 0.349140 -1.152208 -0.021086 -0.017149 -0.008258 0.028406 0.012853 -0.001928 -0.012892 0.084936 0.096831 -0.062158 0.026363 0.035795 9.585700 12.165044 3.002270 -3.849751 9.456379 -1.346307 7.135678 0.036554 56 O 2.367958 5.614847 6.338489 -0.609949 42.074526 0.60973455E+03 0.15124598E+05 9.588908 7.633189 0.145089 2.072579 0.997590 28.849099 77.003429 0.689066 0.358346 -1.139632 0.010506 -0.027025 -0.005744 0.029559 -0.048515 0.033339 0.003057 -0.048197 0.080763 -0.076469 0.023633 0.052837 11.210005 10.253843 -2.963459 -2.543729 16.287538 3.413502 7.088635 0.045495 57 O 4.899300 6.931882 6.434343 -0.906994 44.437636 0.90028165E+03 0.24772418E+05 10.051566 9.293775 -0.292736 1.872972 0.998648 34.409299 98.745956 0.618698 0.359780 -1.131341 0.054431 0.016891 -0.008151 0.057572 -0.036114 0.033295 -0.096405 -0.020910 -0.009440 -0.092262 -0.027619 0.119882 10.956363 13.494353 0.906165 -0.021473 11.367563 0.000451 8.007171 0.115343 58 O -0.995497 -2.344952 6.757162 -0.949588 56.267698 0.11268094E+04 0.32816301E+05 11.847504 10.447061 -0.404081 1.808375 0.999110 36.962103 109.356130 0.579026 0.363219 -1.127923 -0.019551 0.014105 0.006183 0.024888 0.071419 0.013307 -0.049236 -0.033300 0.053480 -0.097588 0.016007 0.081581 13.588515 17.277481 -0.194302 3.256075 12.506158 -1.577234 10.981908 0.104000 59 O 5.043972 -1.262215 6.274586 -1.034620 46.396213 0.94274631E+03 0.26387799E+05 10.779365 9.898212 -0.481039 1.800178 0.998187 35.765582 105.415348 0.561497 0.389718 -1.102811 0.042744 0.014248 -0.017585 0.048366 -0.020439 -0.026146 0.085406 -0.116655 -0.055612 -0.076930 -0.048809 0.125739 11.844812 15.859507 0.681949 -0.299886 11.130952 -0.941658 8.543977 0.040135 60 O 2.352401 -2.505552 6.779198 -1.012864 56.207735 0.11717754E+04 0.34530958E+05 12.052155 10.858064 -0.490477 1.772686 0.999400 37.799504 113.239646 0.550871 0.377304 -1.114993 0.015971 -0.025535 -0.013015 0.032810 0.062973 -0.023793 0.039069 -0.024235 0.008177 -0.086732 0.019520 0.067212 13.638263 17.239476 -0.288947 -2.950051 12.872904 0.950467 10.802408 -0.007062 61 O -0.137608 -0.168671 8.297438 -0.542920 35.381055 0.50934181E+03 0.12069650E+05 8.533994 6.932435 0.458759 2.190890 0.998603 27.425760 71.375087 0.730512 0.353829 -1.144108 0.013686 -0.003858 0.027277 0.030760 0.024990 0.031404 -0.007454 -0.047862 0.075811 -0.059258 0.020449 0.038809 9.822081 7.669232 -0.266663 4.211023 5.821054 0.637459 15.975957 0.075424 62 O 1.836996 -0.931963 9.017996 -0.580212 27.311165 0.45212664E+03 0.10385090E+05 7.028716 6.482121 0.913344 2.342751 0.998787 27.223588 69.440486 0.765157 0.348502 -1.150037 -0.013173 -0.014998 0.000631 0.019971 -0.017468 -0.059322 0.026409 -0.046866 -0.236970 -0.109055 0.025706 0.083349 7.281076 7.920185 -2.266875 -1.589025 6.582343 1.771903 7.340700 0.000223 63 O 7.233101 5.487594 5.009753 -0.599060 40.699363 0.60342974E+03 0.14945676E+05 9.422035 7.636424 0.250089 2.112722 0.997455 28.685368 76.782208 0.682390 0.362397 -1.135194 0.020250 -0.030723 0.002138 0.036859 -0.053028 -0.023926 0.010169 -0.037276 0.087304 -0.072669 0.013754 0.058914 10.841454 10.127501 -2.471798 2.731738 14.850022 -3.866725 7.546838 0.047050 64 O -0.972033 4.781193 6.488330 -0.552031 34.265684 0.50245847E+03 0.11835365E+05 8.254872 6.837846 0.596976 2.243387 0.998549 27.058093 69.615067 0.745169 0.348955 -1.151064 -0.017470 -0.013563 -0.000779 0.022131 0.009538 0.006884 0.024067 0.072224 0.087458 -0.058067 0.017622 0.040445 9.326239 12.110695 3.191479 3.808048 8.734288 1.518771 7.133733 -0.042666 65 O 5.584021 9.264299 1.930303 -0.582009 29.265727 0.46033363E+03 0.10639912E+05 7.455797 6.569981 0.720630 2.273488 0.998538 27.520493 70.822354 0.753623 0.351631 -1.145459 -0.009755 -0.012477 0.006052 0.016955 -0.013856 0.082730 -0.024443 -0.053334 -0.225253 -0.126334 0.038616 0.087718 7.994464 9.103732 -2.595681 2.679571 6.663863 -2.032551 8.215796 0.012356 66 O 4.739469 -0.499101 2.429405 -0.543597 35.972667 0.54275479E+03 0.13065240E+05 8.651465 7.197925 0.334768 2.158836 0.996884 27.459278 71.988313 0.710804 0.357966 -1.140972 0.019566 -0.005163 -0.031184 0.037174 0.023967 -0.034423 0.006258 -0.037223 0.080234 -0.057389 0.014159 0.043230 9.769687 7.654084 -0.629620 -3.310866 5.804131 -0.461667 15.850845 -0.087542 67 O 1.166616 0.795795 6.042113 -0.545094 35.639663 0.52366751E+03 0.12449061E+05 8.460764 6.982512 0.514555 2.221154 0.997978 26.936634 69.366640 0.737948 0.349140 -1.152209 0.021086 0.017156 0.008265 0.028412 0.012848 -0.001927 -0.012893 0.084947 0.096843 -0.062165 0.026367 0.035798 9.585632 12.164944 3.002240 -3.849716 9.456316 -1.346294 7.135636 0.036538 68 O 2.708882 -0.088903 4.679222 -0.609941 42.074230 0.60972932E+03 0.15124424E+05 9.588821 7.633125 0.145098 2.072583 0.997590 28.849082 77.003068 0.689073 0.358343 -1.139636 -0.010496 0.027036 0.005740 0.029565 -0.048526 0.033343 0.003055 -0.048192 0.080800 -0.076482 0.023634 0.052848 11.209896 10.253698 -2.963403 -2.543685 16.287413 3.413473 7.088576 0.045453 69 O 0.177540 -1.405938 4.583368 -0.906981 44.437450 0.90027364E+03 0.24772106E+05 10.051418 9.293627 -0.292696 1.872982 0.998648 34.409452 98.745730 0.618715 0.359772 -1.131349 -0.054446 -0.016874 0.008156 0.057581 -0.036108 0.033293 -0.096416 -0.020891 -0.009414 -0.092275 -0.027610 0.119885 10.956201 13.494109 0.906137 -0.021471 11.367435 0.000419 8.007061 0.115266 70 O 6.072337 7.870896 4.260549 -0.949596 56.268304 0.11268201E+04 0.32816684E+05 11.847551 10.447078 -0.404072 1.808374 0.999110 36.962390 109.356996 0.579028 0.363217 -1.127925 0.019547 -0.014109 -0.006184 0.024888 0.071429 0.013308 -0.049237 -0.033326 0.053499 -0.097600 0.016009 0.081591 13.588592 17.277649 -0.194294 3.256107 12.506186 -1.577250 10.981941 0.103947 71 O 0.032868 6.788159 4.743125 -1.034609 46.395704 0.94272991E+03 0.26387210E+05 10.779223 9.898068 -0.481029 1.800181 0.998187 35.765525 105.414726 0.561507 0.389713 -1.102815 -0.042742 -0.014283 0.017604 0.048381 -0.020429 -0.026147 0.085406 -0.116636 -0.055565 -0.076926 -0.048802 0.125728 11.844664 15.859309 0.681915 -0.299891 11.130791 -0.941663 8.543892 0.040089 72 O 2.724439 8.031496 4.238513 -1.012878 56.209557 0.11718200E+04 0.34532587E+05 12.052379 10.858244 -0.490486 1.772676 0.999400 37.800193 113.242056 0.550869 0.377302 -1.114995 -0.015969 0.025530 0.013029 0.032811 0.062973 -0.023793 0.039072 -0.024252 0.008203 -0.086736 0.019523 0.067213 13.638543 17.239950 -0.288995 -2.950139 12.873090 0.950470 10.802589 -0.007110 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.329348 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= 42664 The rms potential error without charges in kcal/mol is= 4.45960 The rms potential error with partial charges in kcal/mol is= 1.40959 The RRMSE value at monopole order= 0.31608 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.41505 The RRMSE value at monopole order with cloud penetration is= 0.31730 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.75755 The RRMSE value at dipole order= 0.16987 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.76378 The RRMSE value at dipole order with cloud penetration= 0.17127 ****************************************************** 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.