80 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.661800 0.000000 0.000000 }, { 4.330903 7.924900 0.000000 }, { 4.330914 0.000003 15.582126 }] In 10.111314 0.216985 5.775203 1.446918 In 10.111321 7.707839 9.807078 1.446772 In 3.614919 4.179513 2.015860 1.446779 In 12.276729 3.745469 13.566111 1.446931 C 7.954141 7.395518 7.755847 0.484595 C 3.618041 0.982689 7.930679 0.474754 C 3.155498 1.787858 3.877145 0.481687 C 10.657484 2.757866 4.161986 0.497990 C 7.954138 0.529385 7.826279 0.483085 C 12.279843 6.942214 7.651447 0.476083 C 11.817307 6.137045 11.704981 0.482253 C 10.657491 5.167037 11.420140 0.496495 C 5.788682 3.433067 0.035216 0.483101 C 10.114400 4.945141 15.442510 0.476084 C 5.320949 5.750308 3.913918 0.482269 C 12.822935 6.720316 3.629077 0.496500 C 10.119583 4.491833 -0.035216 0.484595 C 10.114385 2.979762 0.139616 0.474746 C 5.320955 2.174595 11.668208 0.481671 C 4.161140 1.204587 11.953049 0.497984 C 6.303200 3.635945 7.121032 -0.016997 C 6.303201 4.288958 8.461094 -0.018302 C 8.468645 7.598394 0.670031 -0.018290 C 8.468655 0.326509 14.912095 -0.017005 O 7.204028 6.902748 6.898519 -0.511576 O 11.476892 1.611134 7.211096 -0.522192 O 3.104393 0.658085 4.418468 -0.540963 O 9.776579 2.364791 4.932366 -0.508529 O 8.714647 6.705735 8.486337 -0.526091 O 4.427921 1.430446 8.770867 -0.536682 O 4.069317 2.193296 3.139175 -0.518857 O 10.718982 3.887957 3.584512 -0.551267 O 7.204027 1.022155 8.683607 -0.511191 O 11.476895 6.313769 8.371030 -0.522618 O 11.766202 7.266818 11.163658 -0.540907 O 9.776585 5.560112 10.649760 -0.507781 O 8.714644 1.219168 7.095789 -0.525956 O 13.089721 6.494457 6.811259 -0.536731 O 12.731127 5.731607 12.442951 -0.519280 O 10.718990 4.036946 11.997614 -0.549985 O 5.038571 2.940297 0.892544 -0.511178 O 4.980538 5.573582 0.579967 -0.522621 O 5.269844 4.620534 3.372595 -0.540912 O 11.942029 6.327241 2.858697 -0.507814 O 10.880101 2.743286 14.886852 -0.526001 O 10.924277 5.392897 14.602322 -0.536730 O 6.234770 6.155746 4.651888 -0.519320 O 12.884434 7.850407 4.206551 -0.549999 O 13.700384 4.984606 14.689582 -0.511572 O 13.642349 2.351321 15.002159 -0.522194 O 5.269851 3.304369 12.209531 -0.540944 O 11.942036 1.597662 12.723429 -0.508533 O 10.880090 5.181617 0.695274 -0.526069 O 2.262464 2.532006 0.979804 -0.536668 O 6.234774 1.769157 10.930238 -0.518818 O 4.222638 0.074496 11.375575 -0.551228 H 6.301467 2.673863 7.242572 0.108574 H 5.484659 3.873692 6.656684 0.136000 H 7.751452 4.810416 6.503979 0.362136 H 7.203159 4.016340 5.416347 0.381240 H 8.107452 3.407708 6.376206 0.360908 H 6.301469 5.251040 8.339554 0.108270 H 5.484661 4.051211 8.925442 0.136417 H 7.751454 3.114487 9.078147 0.362654 H 7.203163 3.908563 10.165779 0.381092 H 8.107455 4.517195 9.205920 0.359747 H 8.466913 6.636311 0.548491 0.108267 H 7.650106 7.836141 1.134379 0.136421 H 5.585996 0.847965 1.287084 0.362656 H 5.037705 0.053890 2.374716 0.381098 H 10.272899 7.370157 1.414857 0.359746 H 8.466923 1.288592 15.033635 0.108575 H 7.650115 0.088762 14.447747 0.135996 H 14.247810 7.076938 14.295042 0.362135 H 13.699518 7.871013 13.207410 0.381235 H 10.272908 0.554746 14.167269 0.360912 N 7.456085 4.005246 6.269313 -0.501852 N 7.456087 3.919657 9.312813 -0.499931 N 5.290629 0.042795 1.521750 -0.499933 N 13.952443 7.882108 14.060376 -0.501855 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 In 10.111314 0.216985 5.775203 1.446918 154.182088 0.36550504E+04 0.13262528E+06 19.451402 16.660473 1.004111 2.047578 0.995002 72.345132 187.431961 0.592735 0.284782 -1.291102 0.002885 0.005447 -0.005612 0.008336 -0.063189 -0.000141 0.008638 -0.033508 -0.134033 -0.049282 -0.038791 0.088073 22.248554 22.111928 3.976141 -0.953606 18.878793 -1.145400 25.754942 0.000009 2 In 10.111321 7.707839 9.807078 1.446772 154.187071 0.36551799E+04 0.13263022E+06 19.449194 16.658643 1.009380 2.049002 0.995028 72.344714 187.426718 0.592885 0.284709 -1.291193 0.002659 -0.004962 0.005132 0.007618 0.063766 -0.000263 0.008056 -0.033065 -0.134354 -0.049472 -0.039084 0.088556 22.245915 22.109864 -3.976078 0.952071 18.876146 -1.145023 25.751733 0.000010 3 In 3.614919 4.179513 2.015860 1.446779 154.181317 0.36550333E+04 0.13262386E+06 19.449146 16.658669 1.008745 2.048819 0.995019 72.344621 187.427051 0.592864 0.284722 -1.291177 0.002652 0.004938 0.005193 0.007641 -0.063785 -0.000366 -0.008189 -0.033100 -0.134201 -0.049627 -0.038931 0.088558 22.245779 22.110579 3.975272 0.952331 18.875203 1.144762 25.751556 0.000010 4 In 12.276729 3.745469 13.566111 1.446931 154.181883 0.36550129E+04 0.13262376E+06 19.451798 16.660741 1.003688 2.047464 0.995001 72.345453 187.433468 0.592711 0.284794 -1.291087 0.002850 -0.005529 -0.005611 0.008377 0.063186 -0.000168 -0.008655 -0.033527 -0.133977 -0.049265 -0.038801 0.088067 22.249086 22.111648 -3.977022 -0.953807 18.880004 1.145304 25.755607 0.000010 5 C 7.954141 7.395518 7.755847 0.484595 23.435993 0.26044631E+03 0.54115956E+04 7.291849 5.587753 0.419169 2.185490 0.998936 22.643501 62.118582 0.655710 0.449560 -1.039259 0.006722 -0.120309 -0.020972 0.122308 0.008100 -0.116546 -0.012684 0.142506 0.146023 -0.096781 -0.068393 0.165174 8.266335 8.178362 0.281733 4.173013 8.698244 0.341933 7.922398 -0.000027 6 C 3.618041 0.982689 7.930679 0.474754 23.508400 0.26526698E+03 0.55335901E+04 7.279925 5.633083 0.298104 2.146019 0.999655 22.803427 62.551761 0.654549 0.448580 -1.040483 -0.003108 0.126310 0.022388 0.128316 0.011978 -0.120335 -0.006899 0.094516 0.136084 -0.086882 -0.069638 0.156520 8.143006 8.462874 0.202372 4.204061 8.107792 0.314685 7.858353 -0.000028 7 C 3.155498 1.787858 3.877145 0.481687 24.236968 0.27464940E+03 0.58007716E+04 7.544719 5.809618 0.180027 2.105146 0.999656 23.185454 64.774476 0.629291 0.460837 -1.029672 0.095196 -0.078512 -0.014900 0.124292 0.050570 0.092715 0.061332 0.018023 0.207931 -0.089573 -0.067382 0.156955 8.539151 7.850429 0.785179 -3.097920 9.498683 -3.203848 8.268340 -0.000026 8 C 10.657484 2.757866 4.161986 0.497990 24.236457 0.27343849E+03 0.57645847E+04 7.543798 5.801767 0.066427 2.071213 0.999463 22.981333 63.991488 0.629369 0.461628 -1.029987 -0.094227 0.086002 0.024849 0.129972 0.049530 0.097726 0.067835 0.021091 0.176911 -0.085879 -0.074505 0.160384 8.507326 7.971211 0.776991 -3.184704 9.356386 -3.225943 8.194382 -0.000030 9 C 7.954138 0.529385 7.826279 0.483085 23.469549 0.26088335E+03 0.54226656E+04 7.295989 5.590496 0.424951 2.186979 0.998869 22.666170 62.181562 0.655925 0.449247 -1.039494 0.007011 0.121179 0.020475 0.123097 -0.007700 0.116797 -0.013403 0.144795 0.147675 -0.098384 -0.067768 0.166152 8.271312 8.183912 -0.281943 -4.176479 8.702521 0.342256 7.927505 -0.000027 10 C 12.279843 6.942214 7.651447 0.476083 23.475348 0.26482698E+03 0.55219740E+04 7.272832 5.628134 0.305976 2.148814 0.999661 22.782491 62.475171 0.654902 0.448537 -1.040536 -0.003312 -0.125558 -0.022389 0.127582 -0.011568 0.120393 -0.006874 0.092620 0.134471 -0.087326 -0.068621 0.155947 8.134724 8.453818 -0.201796 -4.198704 8.100178 0.314090 7.850177 -0.000028 11 C 11.817307 6.137045 11.704981 0.482253 24.219610 0.27442239E+03 0.57946234E+04 7.540386 5.806581 0.180471 2.105469 0.999606 23.175309 64.732892 0.629575 0.460737 -1.029756 0.096056 0.078900 0.015273 0.125241 -0.050710 -0.093041 0.061453 0.017412 0.208955 -0.090044 -0.067396 0.157440 8.534052 7.845934 -0.784744 3.095590 9.493044 -3.201732 8.263179 -0.000025 12 C 10.657491 5.167037 11.420140 0.496495 24.274332 0.27395233E+03 0.57779561E+04 7.550122 5.806307 0.068633 2.071463 0.999419 23.003307 64.060494 0.629290 0.461484 -1.030098 -0.093499 -0.084888 -0.025016 0.128740 -0.049923 -0.097561 0.067955 0.021091 0.176293 -0.085845 -0.074561 0.160406 8.514663 7.977920 -0.778229 3.188007 9.364592 -3.229451 8.201478 -0.000029 13 C 5.788682 3.433067 0.035216 0.483101 23.469358 0.26088124E+03 0.54226112E+04 7.295959 5.590480 0.424965 2.186983 0.998867 22.666061 62.181218 0.655924 0.449249 -1.039493 0.007030 -0.121187 0.020481 0.123106 0.007702 0.116803 0.013402 0.144781 0.147669 -0.098376 -0.067778 0.166154 8.271272 8.183864 0.281930 -4.176444 8.702499 -0.342219 7.927453 -0.000027 14 C 10.114400 4.945141 15.442510 0.476084 23.475365 0.26482653E+03 0.55219643E+04 7.272841 5.628133 0.306054 2.148837 0.999660 22.782511 62.475296 0.654901 0.448537 -1.040536 -0.003297 0.125567 -0.022373 0.127587 0.011560 0.120392 0.006886 0.092610 0.134471 -0.087322 -0.068622 0.155944 8.134743 8.453856 0.201843 -4.198737 8.100165 -0.314106 7.850208 -0.000028 15 C 5.320949 5.750308 3.913918 0.482269 24.219402 0.27442105E+03 0.57946074E+04 7.540447 5.806642 0.180267 2.105407 0.999606 23.175330 64.733723 0.629558 0.460749 -1.029746 0.096054 -0.078893 0.015273 0.125235 0.050714 -0.093038 -0.061456 0.017415 0.208953 -0.090045 -0.067396 0.157441 8.534088 7.846019 0.784627 3.095597 9.493001 3.201645 8.263245 -0.000025 16 C 12.822935 6.720316 3.629077 0.496500 24.274411 0.27395404E+03 0.57780162E+04 7.550206 5.806375 0.068585 2.071447 0.999419 23.003479 64.061646 0.629276 0.461492 -1.030091 -0.093500 0.084880 -0.025015 0.128735 0.049924 -0.097565 -0.067961 0.021096 0.176278 -0.085845 -0.074567 0.160412 8.514736 7.978030 0.778138 3.188031 9.364606 3.229400 8.201571 -0.000029 17 C 10.119583 4.491833 -0.035216 0.484595 23.435807 0.26044361E+03 0.54115249E+04 7.291808 5.587720 0.419292 2.185535 0.998935 22.643378 62.118134 0.655712 0.449559 -1.039260 0.006718 0.120303 -0.020959 0.122299 -0.008094 -0.116537 0.012691 0.142517 0.146026 -0.096789 -0.068379 0.165168 8.266293 8.178330 -0.281775 4.173000 8.698178 -0.341987 7.922370 -0.000028 18 C 10.114385 2.979762 0.139616 0.474746 23.508547 0.26526927E+03 0.55336508E+04 7.279960 5.633112 0.298147 2.146033 0.999656 22.803520 62.552123 0.654546 0.448581 -1.040483 -0.003122 -0.126305 0.022400 0.128314 -0.011984 -0.120333 0.006893 0.094522 0.136074 -0.086882 -0.069636 0.156518 8.143040 8.462907 -0.202292 4.204073 8.107836 -0.314628 7.858377 -0.000027 19 C 5.320955 2.174595 11.668208 0.481671 24.237081 0.27465002E+03 0.58007781E+04 7.544690 5.809585 0.180002 2.105138 0.999656 23.185423 64.773986 0.629300 0.460831 -1.029677 0.095195 0.078507 -0.014898 0.124288 -0.050568 0.092712 -0.061326 0.018011 0.207936 -0.089575 -0.067374 0.156948 8.539145 7.850429 -0.785288 -3.097938 9.498730 3.203898 8.268277 -0.000027 20 C 4.161140 1.204587 11.953049 0.497984 24.236559 0.27343911E+03 0.57645957E+04 7.543798 5.801759 0.066370 2.071192 0.999462 22.981309 63.991212 0.629373 0.461626 -1.029989 -0.094227 -0.086000 0.024852 0.129971 -0.049526 0.097721 -0.067834 0.021102 0.176933 -0.085871 -0.074510 0.160381 8.507348 7.971228 -0.777093 -3.184726 9.356470 3.226004 8.194348 -0.000029 21 C 6.303200 3.635945 7.121032 -0.016997 20.198166 0.33263784E+03 0.73504089E+04 6.629227 6.213505 -0.099175 2.027336 0.996440 25.558050 72.397782 0.636844 0.435244 -1.047293 0.098592 0.066111 -0.032928 0.123188 0.043031 -0.080042 0.006168 0.103396 0.073431 -0.092931 -0.023829 0.116759 6.752830 6.178491 0.113761 -0.458112 6.727903 0.030638 7.352097 0.000019 22 C 6.303201 4.288958 8.461094 -0.018302 20.226119 0.33325925E+03 0.73677779E+04 6.635008 6.218895 -0.100273 2.026729 0.996354 25.586754 72.503434 0.636614 0.435187 -1.047299 0.098128 -0.065330 0.031874 0.122119 -0.043488 0.079721 0.006859 0.101951 0.074524 -0.093396 -0.022678 0.116074 6.758702 6.184400 -0.113655 0.459526 6.732642 0.030381 7.359064 0.000019 23 C 8.468645 7.598394 0.670031 -0.018290 20.226007 0.33325715E+03 0.73677224E+04 6.635007 6.218898 -0.100304 2.026723 0.996353 25.586619 72.503091 0.636610 0.435190 -1.047297 0.098123 0.065328 0.031875 0.122114 0.043498 0.079725 -0.006862 0.101947 0.074525 -0.093406 -0.022672 0.116078 6.758699 6.184390 0.113651 0.459536 6.732634 -0.030395 7.359073 0.000019 24 C 8.468655 0.326509 14.912095 -0.017005 20.198274 0.33263998E+03 0.73504707E+04 6.629251 6.213524 -0.099172 2.027334 0.996440 25.558196 72.398349 0.636843 0.435244 -1.047293 0.098592 -0.066115 -0.032927 0.123190 -0.043027 -0.080042 -0.006164 0.103412 0.073440 -0.092930 -0.023835 0.116765 6.752856 6.178516 -0.113764 -0.458104 6.727930 -0.030634 7.352121 0.000019 25 O 7.204028 6.902748 6.898519 -0.511576 38.688351 0.53756381E+03 0.12915297E+05 9.120946 7.238828 0.009817 2.070104 0.995751 26.843849 70.414874 0.697419 0.365542 -1.134480 0.039252 0.004871 0.005815 0.039978 0.025269 -0.003339 0.010483 0.124820 0.158104 -0.094493 0.040853 0.053640 10.520079 11.334120 1.954783 5.836929 8.792170 1.524649 11.433945 0.000011 26 O 11.476892 1.611134 7.211096 -0.522192 32.495986 0.48627839E+03 0.11371651E+05 7.964955 6.776147 0.464921 2.194971 0.999176 27.032467 69.512410 0.739700 0.354089 -1.145785 0.034805 0.013073 0.038145 0.053267 -0.022057 -0.001345 -0.039538 0.157206 0.152662 -0.116348 0.053757 0.062591 8.645813 9.886432 -1.543780 4.118986 7.047661 -1.606382 9.003345 0.000014 27 O 3.104393 0.658085 4.418468 -0.540963 35.256414 0.50782750E+03 0.12023604E+05 8.472680 6.942741 0.414689 2.176532 0.999248 27.342585 71.105235 0.726793 0.355940 -1.142522 0.020515 0.031441 -0.023828 0.044466 0.061296 0.029559 -0.030607 -0.078180 0.090678 -0.100537 0.036122 0.064416 9.553727 6.766090 2.033919 -2.015714 12.369739 -4.567877 9.525350 0.000010 28 O 9.776579 2.364791 4.932366 -0.508529 36.636249 0.50472216E+03 0.11932395E+05 8.760172 6.983882 0.345998 2.179682 0.996804 26.666464 69.307482 0.714921 0.362387 -1.137347 0.023980 0.023590 -0.030203 0.045208 0.082535 0.012429 -0.011491 0.005926 0.161066 -0.111165 0.054608 0.056558 9.996563 10.572663 2.218610 -4.885273 8.738346 -3.175825 10.678679 0.000011 29 O 8.714647 6.705735 8.486337 -0.526091 36.980426 0.53237715E+03 0.12727559E+05 8.740956 7.123402 0.341581 2.169513 0.997681 26.892487 69.790488 0.716793 0.357427 -1.143749 -0.021906 0.011409 -0.025013 0.035152 -0.029999 0.002276 -0.042447 0.119816 0.147822 -0.102657 0.036734 0.065923 9.853752 11.328707 -1.410037 5.256346 8.181479 -1.765068 10.051069 0.000011 30 O 4.427921 1.430446 8.770867 -0.536682 36.504531 0.54430082E+03 0.13104224E+05 8.707645 7.252940 0.425091 2.189033 0.997858 27.350516 71.573178 0.701961 0.362427 -1.138100 -0.052121 0.018666 -0.025811 0.061084 0.020849 0.005096 0.000956 0.151845 0.136350 -0.101459 0.043335 0.058124 9.662125 10.761401 1.949869 4.788269 7.629062 1.623577 10.595911 0.000010 31 O 4.069317 2.193296 3.139175 -0.518857 37.164760 0.52462699E+03 0.12543974E+05 8.890519 7.157392 0.074418 2.083951 0.995978 27.139751 71.317061 0.699570 0.366176 -1.132541 -0.015325 -0.012052 0.027636 0.033821 0.082374 -0.001671 -0.009583 0.016584 0.178442 -0.112739 0.048019 0.064720 10.151417 10.022637 2.472477 -4.472153 9.147924 -3.076200 11.283689 0.000010 32 O 10.718982 3.887957 3.584512 -0.551267 33.512540 0.49896048E+03 0.11744436E+05 8.115937 6.831014 0.364729 2.152893 0.999255 27.473512 70.894035 0.742001 0.350700 -1.148458 -0.020218 -0.027980 0.040303 0.053066 0.067863 0.026127 -0.032449 -0.076432 0.121862 -0.108452 0.039477 0.068975 8.944923 6.397783 1.541820 -1.678342 11.685582 -4.020685 8.751403 0.000013 33 O 7.204027 1.022155 8.683607 -0.511191 38.695564 0.53763151E+03 0.12917593E+05 9.122787 7.239974 0.006191 2.068917 0.995722 26.844484 70.423058 0.697250 0.365612 -1.134403 0.039620 -0.004954 -0.006272 0.040418 -0.025399 0.003665 0.010493 0.124534 0.158345 -0.094461 0.040666 0.053795 10.522454 11.337201 -1.955330 -5.839050 8.793227 1.525026 11.436934 0.000011 34 O 11.476895 6.313769 8.371030 -0.522618 32.501970 0.48640872E+03 0.11375316E+05 7.965325 6.776557 0.465711 2.195007 0.999183 27.038804 69.527712 0.739769 0.354037 -1.145841 0.034276 -0.013083 -0.037801 0.052678 0.021796 0.001827 -0.039433 0.156553 0.152627 -0.115962 0.053924 0.062038 8.646198 9.886781 1.543916 -4.119116 7.048135 -1.606457 9.003677 0.000014 35 O 11.766202 7.266818 11.163658 -0.540907 35.268197 0.50803624E+03 0.12030079E+05 8.475858 6.945249 0.420454 2.178284 0.999264 27.342988 71.116545 0.726474 0.356051 -1.142405 0.019896 -0.031372 0.023467 0.043940 -0.061222 -0.029278 -0.030657 -0.078051 0.089476 -0.100179 0.035650 0.064529 9.557449 6.768765 -2.035024 2.016563 12.374889 -4.570145 9.528692 0.000010 36 O 9.776585 5.560112 10.649760 -0.507781 36.596893 0.50405175E+03 0.11912415E+05 8.753671 6.979113 0.344191 2.179540 0.996861 26.649941 69.249290 0.715196 0.362374 -1.137374 0.024242 -0.023476 0.030106 0.045224 -0.082578 -0.012692 -0.011451 0.005216 0.161165 -0.111243 0.054473 0.056770 9.988705 10.565242 -2.216411 4.881011 8.731282 -3.172120 10.669590 0.000011 37 O 8.714644 1.219168 7.095789 -0.525956 36.981322 0.53233765E+03 0.12726727E+05 8.742291 7.124116 0.340157 2.169117 0.997694 26.889938 69.790421 0.716590 0.357525 -1.143639 -0.021709 -0.011633 0.025070 0.035144 0.029619 -0.002192 -0.042189 0.118850 0.147870 -0.101989 0.036363 0.065626 9.855609 11.331381 1.410452 -5.258176 8.182175 -1.765298 10.053272 0.000011 38 O 13.089721 6.494457 6.811259 -0.536731 36.531739 0.54484806E+03 0.13120976E+05 8.712747 7.257352 0.421332 2.187728 0.997850 27.359802 71.612230 0.701622 0.362504 -1.138016 -0.051963 -0.018719 0.025986 0.061040 -0.020634 -0.005206 0.000937 0.152394 0.137759 -0.101902 0.043655 0.058247 9.667689 10.767207 -1.950450 -4.790973 7.633730 1.624168 10.602129 0.000009 39 O 12.731127 5.731607 12.442951 -0.519280 37.165802 0.52464813E+03 0.12544643E+05 8.891251 7.157936 0.076119 2.084703 0.995988 27.138120 71.313933 0.699483 0.366217 -1.132506 -0.014677 0.011944 -0.027166 0.033107 -0.081931 0.001639 -0.009215 0.015939 0.178253 -0.112218 0.047922 0.064296 10.152347 10.023587 -2.472970 4.472454 9.148530 -3.077108 11.284923 0.000010 40 O 10.718990 4.036946 11.997614 -0.549985 33.468465 0.49813494E+03 0.11720063E+05 8.108621 6.825197 0.365548 2.153264 0.999226 27.455730 70.831460 0.742350 0.350683 -1.148480 -0.020718 0.029074 -0.040857 0.054257 -0.068138 -0.026026 -0.032962 -0.077392 0.121248 -0.108892 0.039082 0.069810 8.936533 6.392065 -1.540053 1.676182 11.674610 -4.016162 8.742925 0.000013 41 O 5.038571 2.940297 0.892544 -0.511178 38.694353 0.53761305E+03 0.12917037E+05 9.122596 7.239846 0.006392 2.068988 0.995721 26.844077 70.421658 0.697257 0.365612 -1.134404 0.039625 0.004939 -0.006254 0.040418 0.025397 0.003650 -0.010493 0.124571 0.158354 -0.094478 0.040684 0.053794 10.522214 11.337055 1.955212 -5.838880 8.793072 -1.524992 11.436514 0.000011 42 O 4.980538 5.573582 0.579967 -0.522621 32.502194 0.48641288E+03 0.11375444E+05 7.965386 6.776604 0.465754 2.195027 0.999183 27.038797 69.527923 0.739763 0.354038 -1.145839 0.034290 0.013094 -0.037777 0.052672 -0.021804 0.001822 0.039422 0.156544 0.152678 -0.115962 0.053914 0.062048 8.646271 9.886924 -1.543838 -4.119189 7.048187 1.606447 9.003702 0.000014 43 O 5.269844 4.620534 3.372595 -0.540912 35.268793 0.50805186E+03 0.12030529E+05 8.475919 6.945330 0.420665 2.178335 0.999265 27.343372 71.117553 0.726475 0.356048 -1.142408 0.019876 0.031389 0.023474 0.043947 0.061201 -0.029278 0.030638 -0.078040 0.089478 -0.100154 0.035655 0.064499 9.557478 6.768675 2.034912 2.016467 12.374954 4.570115 9.528804 0.000010 44 O 11.942029 6.327241 2.858697 -0.507814 36.598070 0.50407121E+03 0.11912981E+05 8.753806 6.979206 0.344640 2.179669 0.996867 26.650526 69.250946 0.715198 0.362369 -1.137378 0.024241 0.023483 0.030123 0.045238 0.082584 -0.012695 0.011443 0.005265 0.161179 -0.111252 0.054467 0.056785 9.988862 10.565399 2.216473 4.881121 8.731301 3.172220 10.669886 0.000011 45 O 10.880101 2.743286 14.886852 -0.526001 36.982425 0.53235936E+03 0.12727353E+05 8.742377 7.124196 0.340044 2.169071 0.997693 26.890622 69.792094 0.716597 0.357518 -1.143646 -0.021713 0.011597 0.025095 0.035152 -0.029649 -0.002165 0.042207 0.118837 0.147912 -0.102012 0.036378 0.065634 9.855697 11.331333 -1.410564 -5.258207 8.182260 1.765368 10.053499 0.000011 46 O 10.924277 5.392897 14.602322 -0.536730 36.532302 0.54485442E+03 0.13121169E+05 8.712843 7.257398 0.421084 2.187642 0.997851 27.359951 71.612767 0.701619 0.362504 -1.138016 -0.051955 0.018701 0.026004 0.061034 0.020629 -0.005215 -0.000934 0.152382 0.137753 -0.101894 0.043646 0.058248 9.667823 10.767344 1.950538 -4.791091 7.633780 -1.624159 10.602347 0.000010 47 O 6.234770 6.155746 4.651888 -0.519320 37.167308 0.52467597E+03 0.12545469E+05 8.891441 7.158089 0.076191 2.084709 0.995991 27.138912 71.316352 0.699481 0.366213 -1.132509 -0.014676 -0.011949 -0.027183 0.033122 0.081940 0.001636 0.009190 0.015969 0.178266 -0.112230 0.047946 0.064284 10.152552 10.023795 2.473019 4.472581 9.148556 3.077166 11.285304 0.000010 48 O 12.884434 7.850407 4.206551 -0.549999 33.469576 0.49815851E+03 0.11720752E+05 8.108786 6.825350 0.365558 2.153249 0.999225 27.456326 70.833340 0.742343 0.350682 -1.148481 -0.020711 -0.029078 -0.040865 0.054262 0.068145 -0.026041 0.032954 -0.077415 0.121262 -0.108908 0.039102 0.069806 8.936693 6.392079 1.540002 1.676101 11.674892 4.016211 8.743108 0.000013 49 O 13.700384 4.984606 14.689582 -0.511572 38.689703 0.53758474E+03 0.12915933E+05 9.121199 7.239007 0.009739 2.070072 0.995754 26.844141 70.416142 0.697405 0.365546 -1.134477 0.039235 -0.004886 0.005823 0.039964 -0.025264 -0.003329 -0.010489 0.124821 0.158125 -0.094496 0.040851 0.053645 10.520396 11.334418 -1.954997 5.837143 8.792368 -1.524790 11.434402 0.000011 50 O 13.642349 2.351321 15.002159 -0.522194 32.496148 0.48627974E+03 0.11371682E+05 7.964952 6.776133 0.464998 2.194988 0.999176 27.032630 69.512676 0.739705 0.354086 -1.145787 0.034793 -0.013064 0.038162 0.053269 0.022063 -0.001359 0.039546 0.157208 0.152663 -0.116355 0.053770 0.062585 8.645812 9.886412 1.543905 4.118966 7.047646 1.606463 9.003378 0.000013 51 O 5.269851 3.304369 12.209531 -0.540944 35.256482 0.50782732E+03 0.12023619E+05 8.472770 6.942802 0.414705 2.176549 0.999248 27.342326 71.105016 0.726779 0.355947 -1.142515 0.020517 -0.031437 -0.023816 0.044457 -0.061316 0.029544 0.030614 -0.078158 0.090658 -0.100541 0.036110 0.064431 9.553851 6.766315 -2.034040 -2.015785 12.369913 4.567938 9.525324 0.000010 52 O 11.942036 1.597662 12.723429 -0.508533 36.636165 0.50472046E+03 0.11932343E+05 8.760139 6.983856 0.346201 2.179746 0.996808 26.666503 69.307520 0.714925 0.362386 -1.137348 0.023973 -0.023614 -0.030190 0.045208 -0.082538 0.012427 0.011473 0.005959 0.161100 -0.111171 0.054598 0.056572 9.996531 10.572637 -2.218645 -4.885242 8.738471 3.175790 10.678485 0.000011 53 O 10.880090 5.181617 0.695274 -0.526069 36.979883 0.53236610E+03 0.12727238E+05 8.740890 7.123336 0.341360 2.169448 0.997676 26.892217 69.789798 0.716794 0.357427 -1.143748 -0.021910 -0.011426 -0.024999 0.035150 0.029975 0.002267 0.042440 0.119768 0.147753 -0.102616 0.036724 0.065892 9.853690 11.328738 1.409853 5.256356 8.181404 1.764914 10.050927 0.000011 54 O 2.262464 2.532006 0.979804 -0.536668 36.503589 0.54428800E+03 0.13103849E+05 8.707528 7.252880 0.425161 2.189069 0.997860 27.350163 71.572266 0.701960 0.362429 -1.138097 -0.052126 -0.018674 -0.025788 0.061081 -0.020842 0.005099 -0.000956 0.151855 0.136367 -0.101465 0.043338 0.058127 9.661962 10.761205 -1.949723 4.788138 7.629014 -1.623502 10.595667 0.000010 55 O 6.234774 1.769157 10.930238 -0.518818 37.163308 0.52459949E+03 0.12543159E+05 8.890339 7.157238 0.074414 2.083962 0.995980 27.138995 71.314766 0.699572 0.366180 -1.132537 -0.015340 0.012033 0.027633 0.033819 -0.082360 -0.001671 0.009579 0.016528 0.178370 -0.112710 0.048010 0.064701 10.151229 10.022447 -2.472491 -4.472060 9.147935 3.076171 11.283306 0.000011 56 O 4.222638 0.074496 11.375575 -0.551228 33.510919 0.49892853E+03 0.11743501E+05 8.115720 6.830828 0.364636 2.152887 0.999253 27.472555 70.891120 0.742006 0.350703 -1.148454 -0.020205 0.027988 0.040283 0.053050 -0.067869 0.026088 0.032456 -0.076399 0.121846 -0.108433 0.039445 0.068988 8.944696 6.397748 -1.541844 -1.678352 11.685269 4.020573 8.751069 0.000013 57 H 6.301467 2.673863 7.242572 0.108574 1.028304 0.77475431E+01 0.75424328E+02 1.678907 1.619889 -0.865323 2.452262 0.998276 3.538074 9.851652 0.495360 1.270100 -0.710530 -0.007710 -0.039609 0.004026 0.040553 0.004315 -0.007319 0.006066 -0.019548 -0.010525 -0.015310 0.001494 0.013816 1.702731 1.394786 -0.014182 0.002850 2.336547 -0.164834 1.376860 -0.000007 58 H 5.484659 3.873692 6.656684 0.136000 0.907090 0.67316730E+01 0.63233721E+02 1.552158 1.519101 -0.700170 2.562597 0.999767 3.230935 8.819732 0.507223 1.285529 -0.708815 -0.040050 0.007197 -0.018885 0.044860 0.000505 0.004434 -0.002027 0.028506 0.012107 -0.016503 0.002324 0.014179 1.557514 1.802867 -0.176398 0.321473 1.373779 -0.114301 1.495895 -0.000007 59 H 7.751452 4.810416 6.503979 0.362136 0.464660 0.28201503E+01 0.21833308E+02 1.101124 1.070772 -1.098377 2.512971 0.999991 2.296138 6.157189 0.518927 1.524589 -0.663026 0.010537 0.010374 0.002703 0.015031 0.008290 -0.000938 -0.004152 0.016593 -0.001739 -0.012476 -0.000021 0.012497 1.111278 0.953598 0.123835 0.022288 1.393564 0.130734 0.986673 -0.000004 60 H 7.203159 4.016340 5.416347 0.381240 0.458006 0.27740893E+01 0.21407402E+02 1.100394 1.071047 -1.210792 2.487760 0.999902 2.198366 5.902521 0.511840 1.550701 -0.659634 -0.006983 -0.006947 -0.019200 0.021580 0.007691 -0.000510 0.006262 0.002759 0.016605 -0.012138 0.002462 0.009676 1.108122 0.979580 -0.035561 0.132331 0.931320 -0.033358 1.413466 -0.000005 61 H 8.107452 3.407708 6.376206 0.360908 0.455027 0.26679871E+01 0.20235372E+02 1.054713 1.016072 -1.126133 2.491598 0.999878 2.238103 5.812184 0.556522 1.451098 -0.675760 0.009864 -0.007958 0.004341 0.013397 0.004418 0.007389 0.003952 0.008156 -0.004412 -0.006867 -0.005088 0.011956 1.070514 1.156393 -0.276098 -0.008045 1.149714 -0.031003 0.905437 -0.000004 62 H 6.301469 5.251040 8.339554 0.108270 1.028215 0.77468929E+01 0.75414796E+02 1.678700 1.619740 -0.866907 2.451265 0.998277 3.538189 9.851072 0.495430 1.269973 -0.710563 -0.007730 0.039943 -0.004259 0.040906 -0.004315 0.007267 0.006138 -0.019132 -0.010510 -0.015181 0.001509 0.013671 1.702503 1.394719 0.014220 -0.002855 2.335973 -0.164907 1.376816 -0.000007 63 H 5.484661 4.051211 8.925442 0.136417 0.907724 0.67390933E+01 0.63330119E+02 1.553695 1.520599 -0.700870 2.562324 0.999759 3.233535 8.832908 0.506569 1.286646 -0.708557 -0.039953 -0.007302 0.018661 0.044696 -0.000546 -0.004582 -0.002003 0.028366 0.012476 -0.016492 0.002293 0.014199 1.559050 1.804746 0.176623 -0.321791 1.375116 -0.114430 1.497287 -0.000007 64 H 7.751454 3.114487 9.078147 0.362654 0.463400 0.28102979E+01 0.21736818E+02 1.098873 1.068701 -1.097403 2.513691 0.999990 2.292666 6.143926 0.519602 1.524023 -0.663124 0.010138 -0.010115 -0.002520 0.014541 -0.008437 0.000830 -0.004011 0.016554 -0.001598 -0.012522 0.000009 0.012513 1.108970 0.951855 -0.123378 -0.022253 1.390159 0.130343 0.984896 -0.000004 65 H 7.203163 3.908563 10.165779 0.381092 0.456626 0.27665784E+01 0.21357229E+02 1.103211 1.073719 -1.207589 2.490390 0.999896 2.201720 5.932773 0.507732 1.562680 -0.657680 -0.006847 0.006892 0.018774 0.021139 -0.007765 0.000342 0.006255 0.002735 0.017127 -0.012208 0.002351 0.009857 1.110982 0.981969 0.035764 -0.132743 0.933544 -0.033619 1.417432 -0.000004 66 H 8.107455 4.517195 9.205920 0.359747 0.455631 0.26722586E+01 0.20273503E+02 1.055194 1.016542 -1.122520 2.492912 0.999883 2.239913 5.815483 0.556740 1.450119 -0.675953 0.009958 0.008222 -0.004333 0.013621 -0.004326 -0.007427 0.003982 0.008146 -0.004978 -0.007031 -0.004929 0.011960 1.071002 1.156997 0.276191 0.007985 1.150096 -0.031082 0.905911 -0.000004 67 H 8.466913 6.636311 0.548491 0.108267 1.028206 0.77468155E+01 0.75413854E+02 1.678692 1.619733 -0.866797 2.451315 0.998277 3.538177 9.851026 0.495431 1.269974 -0.710563 -0.007726 -0.039946 -0.004254 0.040908 0.004319 0.007265 -0.006138 -0.019138 -0.010504 -0.015182 0.001508 0.013674 1.702494 1.394715 -0.014220 -0.002855 2.335957 0.164903 1.376810 -0.000007 68 H 7.650106 7.836141 1.134379 0.136421 0.907701 0.67388690E+01 0.63327411E+02 1.553662 1.520568 -0.700880 2.562323 0.999759 3.233478 8.832677 0.506577 1.286637 -0.708559 -0.039953 0.007301 0.018663 0.044698 0.000546 -0.004583 0.002003 0.028366 0.012478 -0.016492 0.002293 0.014200 1.559017 1.804704 -0.176617 -0.321780 1.375089 0.114427 1.497257 -0.000007 69 H 5.585996 0.847965 1.287084 0.362656 0.463395 0.28102603E+01 0.21736427E+02 1.098861 1.068690 -1.097412 2.513688 0.999990 2.292641 6.143819 0.519609 1.524010 -0.663126 0.010139 0.010116 -0.002520 0.014543 0.008438 0.000830 0.004010 0.016553 -0.001600 -0.012521 0.000008 0.012514 1.108957 0.951845 0.123374 -0.022252 1.390141 -0.130341 0.984886 -0.000004 70 H 5.037705 0.053890 2.374716 0.381098 0.456620 0.27665324E+01 0.21356764E+02 1.103197 1.073707 -1.207609 2.490385 0.999896 2.201694 5.932668 0.507738 1.562668 -0.657682 -0.006847 -0.006893 0.018774 0.021139 0.007765 0.000341 -0.006256 0.002735 0.017125 -0.012207 0.002350 0.009857 1.110968 0.981957 -0.035763 -0.132740 0.933534 0.033619 1.417412 -0.000005 71 H 10.272899 7.370157 1.414857 0.359746 0.455640 0.26723164E+01 0.20274008E+02 1.055196 1.016544 -1.122520 2.492912 0.999883 2.239931 5.815499 0.556748 1.450092 -0.675958 0.009958 -0.008222 -0.004332 0.013621 0.004326 -0.007427 -0.003982 0.008145 -0.004978 -0.007031 -0.004928 0.011960 1.071004 1.157000 -0.276192 0.007985 1.150098 0.031082 0.905913 -0.000004 72 H 8.466923 1.288592 15.033635 0.108575 1.028311 0.77476099E+01 0.75425117E+02 1.678912 1.619894 -0.865360 2.452243 0.998276 3.538087 9.851687 0.495360 1.270096 -0.710531 -0.007709 0.039609 0.004027 0.040553 -0.004315 -0.007318 -0.006066 -0.019547 -0.010524 -0.015309 0.001493 0.013816 1.702736 1.394788 0.014183 0.002850 2.336556 0.164836 1.376863 -0.000007 73 H 7.650115 0.088762 14.447747 0.135996 0.907105 0.67318153E+01 0.63235439E+02 1.552179 1.519121 -0.700163 2.562598 0.999767 3.230975 8.819890 0.507217 1.285534 -0.708814 -0.040050 -0.007197 -0.018883 0.044859 -0.000504 0.004434 0.002027 0.028508 0.012107 -0.016504 0.002325 0.014179 1.557535 1.802894 0.176402 0.321480 1.373797 0.114304 1.495915 -0.000007 74 H 14.247810 7.076938 14.295042 0.362135 0.464661 0.28201569E+01 0.21833357E+02 1.101121 1.070769 -1.098365 2.512973 0.999991 2.296153 6.157215 0.518931 1.524577 -0.663028 0.010537 -0.010372 0.002703 0.015030 -0.008289 -0.000937 0.004153 0.016596 -0.001736 -0.012478 -0.000020 0.012498 1.111275 0.953597 -0.123835 0.022289 1.393556 -0.130734 0.986671 -0.000004 75 H 13.699518 7.871013 13.207410 0.381235 0.458009 0.27741077E+01 0.21407579E+02 1.100397 1.071050 -1.210780 2.487762 0.999902 2.198381 5.902565 0.511840 1.550700 -0.659634 -0.006983 0.006947 -0.019201 0.021580 -0.007690 -0.000510 -0.006263 0.002760 0.016607 -0.012138 0.002461 0.009677 1.108125 0.979583 0.035561 0.132330 0.931323 0.033358 1.413469 -0.000004 76 H 10.272908 0.554746 14.167269 0.360912 0.455010 0.26678689E+01 0.20234287E+02 1.054697 1.016058 -1.126112 2.491613 0.999878 2.238058 5.812074 0.556517 1.451123 -0.675756 0.009865 0.007959 0.004341 0.013398 -0.004418 0.007389 -0.003952 0.008156 -0.004412 -0.006867 -0.005087 0.011955 1.070498 1.156374 0.276090 -0.008045 1.149694 0.031002 0.905426 -0.000004 77 N 7.456085 4.005246 6.269313 -0.501852 20.576182 0.33535410E+03 0.73286452E+04 6.343091 5.941663 -0.327583 1.993986 0.988778 25.731906 69.443518 0.709974 0.394770 -1.087347 -0.102521 -0.033996 0.069463 0.128419 0.058227 -0.043609 -0.000485 0.092539 -0.015659 -0.077296 -0.015874 0.093170 6.456878 6.411307 -0.299734 -1.006714 6.321272 -0.251523 6.638056 0.000018 78 N 7.456087 3.919657 9.312813 -0.499931 20.576960 0.33546489E+03 0.73333598E+04 6.350169 5.948305 -0.346498 1.988190 0.988844 25.731343 69.505104 0.708402 0.395522 -1.086579 -0.102789 0.036043 -0.069987 0.129471 -0.057875 0.043325 -0.001235 0.094946 -0.013454 -0.077443 -0.016040 0.093483 6.464106 6.419300 0.300776 1.008612 6.325536 -0.252883 6.647483 0.000018 79 N 5.290629 0.042795 1.521750 -0.499933 20.577103 0.33546769E+03 0.73334290E+04 6.350171 5.948309 -0.346510 1.988188 0.988842 25.731449 69.505205 0.708406 0.395519 -1.086582 -0.102789 -0.036043 -0.069984 0.129470 0.057878 0.043326 0.001231 0.094944 -0.013464 -0.077446 -0.016039 0.093485 6.464106 6.419304 -0.300795 1.008614 6.325534 0.252885 6.647481 0.000018 80 N 13.952443 7.882108 14.060376 -0.501855 20.576472 0.33536093E+03 0.73288347E+04 6.343164 5.941736 -0.327598 1.993979 0.988779 25.732150 69.444461 0.709967 0.394771 -1.087345 -0.102520 0.033998 0.069464 0.128419 -0.058224 -0.043607 0.000483 0.092542 -0.015647 -0.077296 -0.015870 0.093166 6.456950 6.411381 0.299720 -1.006741 6.321334 0.251525 6.638136 0.000018 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000000 The total net atomic charge of the unit cell is -0.000001 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= 5416 The rms potential error without charges in kcal/mol is= 4.33081 The rms potential error with partial charges in kcal/mol is= 1.12513 The RRMSE value at monopole order= 0.25980 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.10955 The RRMSE value at monopole order with cloud penetration is= 0.25620 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.18929 The RRMSE value at dipole order= 0.27461 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.17738 The RRMSE value at dipole order with cloud penetration= 0.27186 ****************************************************** 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.