62 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 5.859500 0.000000 0.000000 }, { 2.343902 11.297618 0.000000 }, { -2.343941 -0.358091 11.291934 }] Cu 3.276132 2.583956 11.191097 0.821661 Cu 5.513069 11.103580 2.937371 0.827301 Cu 2.583329 8.355571 0.100837 0.822587 Cu 0.346392 -0.164053 8.354563 0.827032 Cu 4.394586 10.843478 11.192791 1.009509 Cu 1.464875 0.096049 0.099143 1.010920 H 3.638286 0.765908 9.728001 0.433915 H 4.280425 4.916152 8.318768 0.140597 H -0.087265 3.176815 8.552511 0.134249 H 5.150927 9.698843 1.073863 0.433739 H 4.508779 8.158770 5.177352 0.140500 H 3.016974 8.447526 3.446298 0.134450 H 2.221175 10.173619 1.563933 0.433369 H 1.579036 6.023375 2.973166 0.140580 H 5.946726 7.762712 2.739423 0.134220 H 0.708534 1.240684 10.218071 0.433803 H 1.350682 2.780757 6.114582 0.140569 H 2.842487 2.492000 7.845636 0.134594 C 4.150582 7.215682 9.729130 0.535958 C -0.725587 6.074193 9.742681 0.083866 C 4.970784 4.961983 8.939824 -0.103465 C 0.000628 3.932598 9.087748 -0.167998 C 1.039506 3.986336 10.029496 0.297915 C 1.215597 5.183468 10.794298 0.081090 C 4.638609 9.495539 7.520428 0.535780 C 3.655282 9.545263 6.379943 0.084008 C 3.818417 8.778063 5.242845 -0.103237 C 2.929076 8.958540 4.218667 -0.167952 C 1.890194 9.898112 4.302227 0.297688 C 1.714096 10.624586 5.522998 0.080687 C 1.708879 3.723845 1.562804 0.535985 C 0.725548 4.865334 1.549253 0.084079 C 0.888677 5.977544 2.352110 -0.103516 C 5.858833 7.006929 2.204186 -0.168164 C 4.819955 6.953191 1.262438 0.297711 C 4.643864 5.756059 0.497636 0.080949 C 1.220852 1.443988 3.771506 0.535796 C 2.204179 1.394264 4.911991 0.083531 C 2.041044 2.161464 6.049089 -0.103183 C 2.930385 1.980987 7.073267 -0.167533 C 3.969267 1.041415 6.989707 0.298099 C 4.145365 0.314941 5.768936 0.080870 N 0.301292 6.185719 10.611369 -0.282978 N 2.628399 10.409981 6.518946 -0.283796 N 5.558169 4.753808 0.680565 -0.283406 N 3.231062 0.529546 4.772988 -0.283430 O 3.498046 0.711047 10.535262 -0.910636 O 4.398953 8.171996 10.538762 -0.565168 O 3.156702 7.159986 8.998768 -0.486785 O 1.766659 2.884877 10.134511 -0.519233 O 5.291164 10.507438 1.044617 -0.909026 O 4.390231 10.274453 8.501923 -0.566131 O 5.632491 8.767309 7.441610 -0.487453 O 7.022545 10.037986 3.204651 -0.520279 O 2.361415 10.228480 0.756672 -0.909989 O 1.460508 2.767531 0.753172 -0.566398 O 2.702759 3.779541 2.293166 -0.488144 O 4.092802 8.054650 1.157423 -0.519290 O 0.568297 0.432089 10.247317 -0.911305 O 1.469230 0.665074 2.790011 -0.564000 O 0.226970 2.172218 3.850324 -0.484862 O -1.163084 0.901541 8.087283 -0.520251 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 3.276132 2.583956 11.191097 0.821661 57.513698 0.10322595E+04 0.28315615E+05 13.011181 11.217032 0.782167 2.166592 0.996420 42.146176 106.903130 0.488507 0.457086 -1.106137 0.009860 -0.102714 -0.018248 0.104787 -0.031441 0.061561 0.053358 -0.000992 -0.045413 -0.101017 0.038505 0.062512 14.328921 14.734236 -1.044937 3.559028 18.255259 2.653368 9.997269 0.607649 2 Cu 5.513069 11.103580 2.937371 0.827301 57.189330 0.10252531E+04 0.28070718E+05 12.955845 11.173515 0.786659 2.169481 0.996384 42.029310 106.446493 0.489896 0.456646 -1.106595 -0.009604 -0.014692 -0.103138 0.104621 -0.062042 0.029534 0.051865 0.025025 0.033656 -0.100163 0.038340 0.061823 14.264495 14.669670 -3.574229 0.927036 9.799946 2.374218 18.323870 0.609361 3 Cu 2.583329 8.355571 0.100837 0.822587 57.483296 0.10316098E+04 0.28293246E+05 13.006990 11.213779 0.779795 2.166074 0.996414 42.132443 106.858538 0.488561 0.457109 -1.106127 -0.009766 0.102710 0.017970 0.104726 -0.031595 0.061380 0.052900 -0.000984 -0.044884 -0.100619 0.038514 0.062105 14.324081 14.729149 -1.045454 3.557817 18.248013 2.652668 9.995082 -0.595889 4 Cu 0.346392 -0.164053 8.354563 0.827032 57.192397 0.10252760E+04 0.28071312E+05 12.955712 11.173140 0.788125 2.169853 0.996383 42.032182 106.451355 0.489940 0.456605 -1.106627 0.010527 0.015021 0.103073 0.104692 -0.061890 0.029502 0.051793 0.026337 0.035774 -0.100244 0.038867 0.061377 14.264592 14.668620 -3.573514 0.927722 9.799558 2.374780 18.325598 0.616956 5 Cu 4.394586 10.843478 11.192791 1.009509 52.592493 0.91801415E+03 0.24461545E+05 12.484358 10.707688 0.510665 2.133247 0.995115 38.555055 96.481551 0.490793 0.468353 -1.099089 -0.000028 -0.042601 -0.044846 0.061855 -0.000622 -0.001115 -0.101875 0.127096 -0.146931 -0.146020 0.057974 0.088046 14.158313 17.850475 0.359699 -0.348120 12.427401 -3.571809 12.197063 -0.613112 6 Cu 1.464875 0.096049 0.099143 1.010920 52.510767 0.91626731E+03 0.24401913E+05 12.469376 10.695798 0.514345 2.134747 0.995094 38.524557 96.360524 0.491212 0.468204 -1.099242 0.000274 0.043046 0.044467 0.061889 -0.000798 -0.001053 -0.100958 0.131088 -0.137939 -0.145247 0.056705 0.088542 14.140557 17.828946 0.359913 -0.349723 12.412092 -3.566281 12.180631 0.652574 7 H 3.638286 0.765908 9.728001 0.433915 0.344891 0.20386858E+01 0.15179765E+02 1.046086 1.026361 -1.549305 2.321084 0.997173 2.594363 7.829222 0.424531 1.937678 -0.598688 -0.003786 0.002477 -0.017734 0.018302 0.000051 0.008192 0.000757 0.003527 -0.004676 -0.007998 -0.000964 0.008962 1.064333 0.984648 0.011356 -0.069571 0.961581 -0.016260 1.246769 0.000403 8 H 4.280425 4.916152 8.318768 0.140597 0.977295 0.71332521E+01 0.67836609E+02 1.614491 1.556585 -0.860282 2.493301 0.999451 3.208201 8.749690 0.505639 1.273765 -0.711986 -0.026593 -0.002690 -0.031504 0.041315 0.002148 0.011282 0.005623 0.006231 0.016177 -0.009896 -0.006079 0.015975 1.610355 1.748307 0.030404 0.379660 1.434826 0.076589 1.647933 -0.000608 9 H -0.087265 3.176815 8.552511 0.134249 0.909690 0.62990600E+01 0.59129237E+02 1.639333 1.533595 -1.076591 2.383478 0.996692 3.525464 10.133833 0.466018 1.400158 -0.682883 -0.004395 -0.024024 -0.022825 0.033428 -0.005142 0.009212 0.002147 0.003476 0.016319 -0.011663 -0.000421 0.012084 1.694807 1.403809 0.064508 0.058891 2.038491 0.490729 1.642121 0.000006 10 H 5.150927 9.698843 1.073863 0.433739 0.345628 0.20444253E+01 0.15233698E+02 1.047571 1.027781 -1.551934 2.319453 0.997142 2.598639 7.845843 0.424239 1.937586 -0.598676 0.003608 -0.017699 0.001711 0.018144 -0.008095 -0.000334 0.000815 0.004267 -0.002648 -0.007958 -0.000915 0.008872 1.065871 0.985995 0.070077 -0.009169 1.249500 -0.007216 0.962117 0.000152 11 H 4.508779 8.158770 5.177352 0.140500 0.977117 0.71314759E+01 0.67815502E+02 1.614337 1.556428 -0.860100 2.493426 0.999453 3.207824 8.748393 0.505646 1.273826 -0.711977 0.026585 -0.031423 -0.003634 0.041321 -0.011191 -0.002474 0.005961 -0.004547 -0.016281 -0.009901 -0.006033 0.015934 1.610201 1.748164 -0.378487 -0.042436 1.642693 0.083173 1.439744 0.001016 12 H 3.016974 8.447526 3.446298 0.134450 0.909017 0.62934472E+01 0.59064908E+02 1.638733 1.533078 -1.076664 2.383614 0.996691 3.524173 10.129977 0.466009 1.400461 -0.682829 0.004344 -0.022151 -0.024719 0.033475 -0.009388 0.004867 0.002472 -0.006284 -0.012966 -0.011699 -0.000409 0.012108 1.694167 1.403358 -0.056772 -0.066305 1.610812 0.476884 2.068330 -0.000051 13 H 2.221175 10.173619 1.563933 0.433369 0.346312 0.20496075E+01 0.15281454E+02 1.048741 1.028893 -1.552342 2.318815 0.997129 2.601894 7.857137 0.424142 1.936873 -0.598752 0.003715 -0.002357 0.017659 0.018199 0.000080 0.008134 0.000863 0.003576 -0.004774 -0.007959 -0.000970 0.008929 1.067088 0.987054 0.011404 -0.069880 0.963889 -0.016313 1.250320 0.000016 14 H 1.579036 6.023375 2.973166 0.140580 0.977386 0.71341340E+01 0.67847256E+02 1.614592 1.556680 -0.860568 2.493142 0.999449 3.208490 8.750693 0.505623 1.273763 -0.711984 0.026600 0.002687 0.031500 0.041316 0.002166 0.011273 0.005636 0.006234 0.016173 -0.009887 -0.006090 0.015977 1.610456 1.748428 0.030409 0.379692 1.434925 0.076597 1.648015 0.000602 15 H 5.946726 7.762712 2.739423 0.134220 0.909830 0.63004529E+01 0.59146783E+02 1.639616 1.533851 -1.077099 2.383223 0.996682 3.526236 10.137108 0.465930 1.400316 -0.682850 0.004394 0.024001 0.022884 0.033452 -0.005161 0.009248 0.002176 0.003504 0.016343 -0.011715 -0.000410 0.012125 1.695108 1.404066 0.064532 0.058911 2.038871 0.490832 1.642389 -0.000053 16 H 0.708534 1.240684 10.218071 0.433803 0.345465 0.20430766E+01 0.15220431E+02 1.047079 1.027312 -1.549706 2.320506 0.997160 2.597237 7.839593 0.424436 1.937097 -0.598741 -0.003480 0.017670 -0.001738 0.018093 -0.008024 0.000132 0.000752 0.004431 -0.003058 -0.007882 -0.000965 0.008847 1.065361 0.985548 0.069998 -0.009161 1.248818 -0.007209 0.961717 0.000637 17 H 1.350682 2.780757 6.114582 0.140569 0.976565 0.71262934E+01 0.67753826E+02 1.613772 1.555902 -0.859001 2.494019 0.999459 3.206628 8.744298 0.505713 1.273891 -0.711969 -0.026593 0.031437 0.003671 0.041340 -0.011211 -0.002430 0.005958 -0.004541 -0.016259 -0.009941 -0.005992 0.015933 1.609636 1.747509 -0.378291 -0.042444 1.642146 0.083148 1.439254 0.001033 18 H 2.842487 2.492000 7.845636 0.134594 0.908027 0.62845648E+01 0.58958174E+02 1.637349 1.531859 -1.074476 2.384793 0.996715 3.520995 10.117408 0.466277 1.400212 -0.682889 -0.004332 0.022053 0.024783 0.033455 -0.009380 0.004910 0.002416 -0.006311 -0.012830 -0.011700 -0.000390 0.012090 1.692688 1.402244 -0.056681 -0.066235 1.609461 0.476295 2.066361 -0.000088 19 C 4.150582 7.215682 9.729130 0.535958 22.171782 0.27630124E+03 0.59191521E+04 7.427087 6.018887 -0.364296 1.924153 0.998403 24.149176 70.827423 0.581498 0.491678 -1.000339 -0.037634 0.081396 0.002188 0.089701 0.031922 -0.065496 -0.036897 -0.030988 0.091235 -0.073293 -0.023144 0.096437 8.095856 8.693430 -1.787392 2.114657 9.264491 0.710885 6.329647 -0.000469 20 C -0.725587 6.074193 9.742681 0.083866 33.101508 0.42955116E+03 0.10120103E+05 9.261405 7.140652 -0.314805 1.912900 0.998481 27.531733 80.569909 0.584042 0.445135 -1.041259 0.074078 -0.039524 0.005698 0.084156 0.019897 -0.018907 -0.029509 0.046719 0.078363 -0.050603 -0.002285 0.052888 10.507756 10.587899 -3.472985 2.134801 13.734216 1.862511 7.201151 0.000320 21 C 4.970784 4.961983 8.939824 -0.103465 29.784107 0.41596762E+03 0.97166092E+04 8.439444 6.901741 0.024986 1.992541 0.999509 28.999677 84.360051 0.610607 0.429427 -1.051201 0.025382 -0.002699 -0.016676 0.030489 0.019781 -0.011448 -0.010894 0.024401 0.073186 -0.035720 0.001147 0.034573 9.036676 8.184801 -2.169519 1.574990 11.970497 2.138688 6.954730 -0.002498 22 C 0.000628 3.932598 9.087748 -0.167998 32.752700 0.45635839E+03 0.10896060E+05 8.990468 7.206910 0.006899 1.982177 0.998994 29.761384 87.165240 0.601062 0.426799 -1.054157 -0.009598 0.010329 -0.020709 0.025054 -0.002352 -0.014957 -0.014725 -0.033876 0.032635 -0.029602 0.001976 0.027627 9.793919 9.860837 -2.478346 2.357345 11.724882 1.933128 7.796038 0.006621 23 C 1.039506 3.986336 10.029496 0.297915 28.170021 0.34863767E+03 0.78214870E+04 8.372505 6.509397 -0.061956 2.012442 0.999600 25.338339 73.127323 0.599036 0.455762 -1.031792 0.040148 -0.083354 -0.001448 0.092530 -0.009150 -0.021355 -0.018601 0.000712 0.001407 -0.033161 0.008747 0.024413 9.343130 9.115264 -2.006486 2.283635 11.947556 1.797348 6.966569 -0.002958 24 C 1.215597 5.183468 10.794298 0.081090 37.082170 0.45711783E+03 0.10949480E+05 10.015156 7.426820 -0.387409 1.886990 0.997781 28.099411 83.191275 0.565109 0.452490 -1.035948 -0.018947 0.065964 0.007427 0.069031 -0.016549 0.007606 -0.032425 0.022212 0.002631 -0.039697 0.001817 0.037880 11.572771 13.727273 -1.494054 4.414794 12.398477 1.908429 8.592563 -0.000302 25 C 4.638609 9.495539 7.520428 0.535780 22.173894 0.27632594E+03 0.59198059E+04 7.427207 6.018860 -0.363801 1.924252 0.998409 24.151851 70.835717 0.581544 0.491630 -1.000365 0.037553 -0.000532 0.081360 0.089610 0.066514 -0.029767 -0.035839 -0.063416 -0.005996 -0.073328 -0.023088 0.096416 8.096143 8.693664 -2.169808 1.720689 6.286996 0.615987 9.307770 0.000499 26 C 3.655282 9.545263 6.379943 0.084008 33.099070 0.42949543E+03 0.10118590E+05 9.261368 7.140453 -0.315527 1.912679 0.998481 27.530838 80.569825 0.584010 0.445168 -1.041227 -0.074090 0.006609 -0.039196 0.084079 0.019675 -0.019353 -0.027548 -0.017471 -0.115316 -0.050830 -0.002284 0.053114 10.507928 10.589098 -2.243648 3.405550 7.089000 1.650654 13.845686 -0.001611 27 C 3.818417 8.778063 5.242845 -0.103237 29.772552 0.41576525E+03 0.97106491E+04 8.437397 6.900137 0.025735 1.992909 0.999510 28.990980 84.327933 0.610671 0.429436 -1.051201 -0.025454 -0.017066 -0.003055 0.030798 0.012288 -0.019246 -0.009207 -0.024835 -0.075027 -0.035527 0.000946 0.034581 9.034467 8.183280 -1.642766 2.118021 6.822492 1.974931 12.097629 0.002977 28 C 2.929076 8.958540 4.218667 -0.167952 32.747906 0.45627850E+03 0.10893670E+05 8.989953 7.206512 0.006389 1.982110 0.998992 29.756754 87.149590 0.601050 0.426827 -1.054141 0.009218 -0.021447 0.009884 0.025351 0.014814 0.002902 -0.014755 -0.034347 0.031359 -0.029597 0.001934 0.027662 9.793414 9.860488 -2.434540 2.402641 7.676622 1.804578 11.843134 0.002009 29 C 1.890194 9.898112 4.302227 0.297688 28.172729 0.34866896E+03 0.78225228E+04 8.373137 6.509718 -0.062580 2.012175 0.999600 25.342799 73.146593 0.599005 0.455766 -1.031769 -0.040204 0.000596 -0.083781 0.092930 0.021144 0.010119 -0.018475 -0.001762 -0.004384 -0.033374 0.009086 0.024288 9.343942 9.114604 -2.345601 1.932492 6.858092 1.637256 12.059129 0.006627 30 C 1.714096 10.624586 5.522998 0.080687 37.097817 0.45729543E+03 0.10954916E+05 10.017672 7.428037 -0.388358 1.886564 0.997777 28.108784 83.226453 0.565082 0.452462 -1.035952 0.019210 0.004807 0.066601 0.069482 -0.008300 0.016303 -0.032233 0.007708 -0.041658 -0.040045 0.001845 0.038200 11.575990 13.731586 -4.461920 1.352921 8.477956 1.785126 12.518428 0.004599 31 C 1.708879 3.723845 1.562804 0.535985 22.169778 0.27625918E+03 0.59181021E+04 7.426539 6.018288 -0.364261 1.924132 0.998402 24.151195 70.835436 0.581540 0.491655 -1.000338 0.037754 -0.081214 -0.002346 0.089591 0.031905 -0.065535 -0.036943 -0.030761 0.091269 -0.073237 -0.023260 0.096498 8.095353 8.693273 -1.787565 2.114500 9.263894 0.710778 6.328894 0.000427 32 C 0.725548 4.865334 1.549253 0.084079 33.098478 0.42947649E+03 0.10117940E+05 9.261005 7.140086 -0.314964 1.912868 0.998482 27.529652 80.563123 0.584056 0.445142 -1.041252 -0.074019 0.039448 -0.005761 0.084072 0.019958 -0.019031 -0.029431 0.046787 0.078542 -0.050616 -0.002377 0.052993 10.507598 10.587892 -3.473438 2.134543 13.734355 1.862652 7.200546 -0.000063 33 C 0.888677 5.977544 2.352110 -0.103516 29.786104 0.41598822E+03 0.97172123E+04 8.439749 6.901819 0.025207 1.992584 0.999510 29.000942 84.364306 0.610616 0.429415 -1.051208 -0.025435 0.002713 0.016756 0.030579 0.019792 -0.011509 -0.010847 0.024516 0.073112 -0.035739 0.001148 0.034591 9.037158 8.185305 -2.169865 1.574987 11.971411 2.138961 6.954758 0.002602 34 C 5.858833 7.006929 2.204186 -0.168164 32.761846 0.45650371E+03 0.10900494E+05 8.992196 7.208064 0.006532 1.981981 0.998994 29.767336 87.189033 0.601008 0.426800 -1.054148 0.009508 -0.010460 0.020855 0.025194 -0.002433 -0.014844 -0.014582 -0.033758 0.032847 -0.029501 0.002062 0.027439 9.795993 9.863109 -2.479006 2.357841 11.727589 1.933673 7.797282 -0.006465 35 C 4.819955 6.953191 1.262438 0.297711 28.174948 0.34869599E+03 0.78231896E+04 8.373424 6.509855 -0.061785 2.012430 0.999601 25.342327 73.142728 0.599021 0.455750 -1.031790 -0.040258 0.083403 0.001615 0.092625 -0.009302 -0.021343 -0.018573 0.000649 0.001192 -0.033231 0.008935 0.024297 9.344383 9.116370 -2.006882 2.283764 11.949572 1.797847 6.967208 0.002933 36 C 4.643864 5.756059 0.497636 0.080949 37.085884 0.45715619E+03 0.10950605E+05 10.015566 7.426944 -0.387109 1.887051 0.997782 28.101639 83.198084 0.565126 0.452467 -1.035963 0.018859 -0.066147 -0.007340 0.069174 -0.016484 0.007605 -0.032367 0.022158 0.002798 -0.039608 0.001805 0.037803 11.573412 13.727631 -1.494342 4.414666 12.399873 1.908790 8.592732 0.000471 37 C 1.220852 1.443988 3.771506 0.535796 22.176309 0.27638310E+03 0.59212545E+04 7.428119 6.019883 -0.364133 1.924225 0.998406 24.148454 70.823886 0.581444 0.491695 -1.000345 -0.037607 0.000468 -0.081579 0.089831 0.066456 -0.029771 -0.035717 -0.063631 -0.005585 -0.073410 -0.022889 0.096299 8.096934 8.694390 -2.170175 1.720656 6.288030 0.616006 9.308382 0.000318 38 C 2.204179 1.394264 4.911991 0.083531 33.107206 0.42966673E+03 0.10123464E+05 9.261961 7.141311 -0.315026 1.912754 0.998481 27.536445 80.585107 0.584054 0.445098 -1.041286 0.074096 -0.006788 0.039356 0.084174 0.019401 -0.019119 -0.027530 -0.017573 -0.114976 -0.050666 -0.002114 0.052780 10.508071 10.589106 -2.243963 3.404568 7.089898 1.650801 13.845210 -0.001553 39 C 2.041044 2.161464 6.049089 -0.103183 29.769196 0.41574062E+03 0.97098218E+04 8.436552 6.899860 0.025701 1.992933 0.999508 28.988665 84.317042 0.610700 0.429427 -1.051218 0.025392 0.016907 0.003150 0.030668 0.012063 -0.019218 -0.009176 -0.025013 -0.074835 -0.035486 0.001079 0.034407 9.033213 8.181893 -1.642633 2.116763 6.822346 1.974926 12.095399 0.002888 40 C 2.930385 1.980987 7.073267 -0.167533 32.725355 0.45593341E+03 0.10883153E+05 8.985991 7.204047 0.006829 1.982497 0.998985 29.741120 87.088957 0.601132 0.426858 -1.054143 -0.009385 0.021189 -0.009620 0.025092 0.014924 0.002969 -0.014962 -0.034154 0.032064 -0.029774 0.001933 0.027841 9.788622 9.855651 -2.433276 2.400840 7.673636 1.803630 11.836578 0.002238 41 C 3.969267 1.041415 6.989707 0.298099 28.160117 0.34850692E+03 0.78178143E+04 8.370643 6.508275 -0.061561 2.012656 0.999600 25.333096 73.108543 0.599074 0.455776 -1.031785 0.040064 -0.000818 0.083909 0.092986 0.021172 0.009919 -0.018358 -0.001818 -0.004252 -0.033194 0.008878 0.024316 9.340773 9.111663 -2.344672 1.931765 6.856259 1.636662 12.054397 0.006291 42 C 4.145365 0.314941 5.768936 0.080870 37.093576 0.45725968E+03 0.10953891E+05 10.017288 7.428024 -0.388702 1.886489 0.997779 28.106317 83.219652 0.565048 0.452496 -1.035928 -0.019430 -0.005164 -0.066289 0.069270 -0.008152 0.016371 -0.032323 0.007858 -0.041912 -0.040236 0.002038 0.038198 11.575286 13.731277 -4.462093 1.352605 8.477917 1.784786 12.516663 0.004769 43 N 0.301292 6.185719 10.611369 -0.282978 43.658639 0.62196803E+03 0.15837548E+05 10.465492 8.180540 -0.301856 1.892520 0.998961 30.727302 89.065102 0.596155 0.403485 -1.083088 0.010373 -0.109702 -0.076708 0.134262 -0.007342 0.014782 -0.031026 0.071493 0.026899 -0.055226 0.010711 0.044516 11.843634 14.645796 -4.142986 3.833524 13.070210 0.171758 7.814897 -0.067144 44 N 2.628399 10.409981 6.518946 -0.283796 43.704844 0.62275573E+03 0.15863069E+05 10.473816 8.186632 -0.303567 1.891696 0.998965 30.748072 89.148840 0.595817 0.403575 -1.082997 -0.010960 -0.073734 -0.112507 0.134962 -0.015158 0.006869 -0.029635 0.020825 -0.126569 -0.055466 0.010669 0.044797 11.853172 14.659517 -3.966634 4.024209 7.814547 0.004061 13.085453 0.068275 45 N 5.558169 4.753808 0.680565 -0.283406 43.675677 0.62223838E+03 0.15846361E+05 10.468455 8.182490 -0.302748 1.892153 0.998961 30.735284 89.097492 0.596057 0.403502 -1.083062 -0.010402 0.109862 0.076880 0.134493 -0.007415 0.014640 -0.031236 0.072005 0.026862 -0.055596 0.010972 0.044624 11.847338 14.650239 -4.144959 3.834233 13.075352 0.171988 7.816422 0.067878 46 N 3.231062 0.529546 4.772988 -0.283430 43.690164 0.62253787E+03 0.15855968E+05 10.471164 8.184991 -0.302771 1.892011 0.998965 30.742185 89.124391 0.595905 0.403554 -1.083022 0.010562 0.073319 0.112473 0.134675 -0.015274 0.006960 -0.029390 0.020403 -0.125865 -0.055073 0.010361 0.044712 11.849708 14.655545 -3.966215 4.021946 7.813348 0.003963 13.080231 0.067602 47 O 3.498046 0.711047 10.535262 -0.910636 53.986426 0.10524665E+04 0.30205459E+05 11.643056 10.187674 -0.573704 1.776690 0.997775 35.463907 104.982531 0.577106 0.369805 -1.120160 -0.007684 0.028154 0.008711 0.030456 0.014320 0.045110 -0.006662 -0.018220 0.031695 -0.052922 0.007739 0.045183 12.992785 12.583298 0.657412 -0.189856 14.912610 -0.593974 11.482446 0.036775 48 O 4.398953 8.171996 10.538762 -0.565168 42.405345 0.74857516E+03 0.19682571E+05 9.851086 8.693666 -0.302828 1.923148 0.995755 30.067791 84.533238 0.615259 0.378618 -1.116247 -0.029662 -0.019247 -0.041197 0.054291 0.041842 0.016173 0.037590 0.042908 0.113012 -0.071558 0.002471 0.069088 10.462195 8.820484 0.642863 1.644679 13.418760 3.072415 9.147340 -0.052651 49 O 3.156702 7.159986 8.998768 -0.486785 29.001651 0.48260391E+03 0.11309958E+05 7.458293 6.847002 0.573838 2.244877 0.996743 26.893625 70.149563 0.717455 0.364285 -1.133093 0.019220 0.017420 0.005121 0.026440 0.069354 0.011383 -0.038659 0.092280 0.135387 -0.115573 0.049266 0.066307 7.615114 9.719310 -0.128000 2.617476 5.995585 -0.942920 7.130448 -0.019352 50 O 1.766659 2.884877 10.134511 -0.519233 44.182070 0.67705006E+03 0.17282299E+05 10.040996 8.186894 -0.150061 2.000825 0.994826 28.362204 77.414839 0.646363 0.371235 -1.126836 -0.056283 0.063811 0.000469 0.085088 -0.054147 0.019428 -0.014322 -0.037815 -0.149278 -0.055986 -0.030129 0.086115 11.144535 12.067060 -4.508718 1.460238 14.511369 -0.104728 6.855176 0.052150 51 O 5.291164 10.507438 1.044617 -0.909026 53.977642 0.10524049E+04 0.30204673E+05 11.644084 10.189409 -0.574305 1.776413 0.997792 35.464211 105.001305 0.576857 0.369953 -1.119995 0.007929 0.007308 0.027460 0.029501 -0.044169 -0.015699 -0.005869 -0.025963 0.013856 -0.052866 0.008538 0.044328 12.993061 12.587334 0.210926 -0.650575 11.527131 -0.703485 14.864717 0.038020 52 O 4.390231 10.274453 8.501923 -0.566131 42.434819 0.74924126E+03 0.19704730E+05 9.856772 8.698575 -0.304569 1.922480 0.995755 30.078920 84.578206 0.614967 0.378709 -1.116165 0.030637 -0.040620 -0.020067 0.054693 -0.014591 -0.042134 0.040359 -0.033107 -0.113123 -0.071592 0.002429 0.069163 10.468404 8.824002 -1.623533 -0.694197 8.960798 2.932771 13.620413 0.060271 53 O 5.632491 8.767309 7.441610 -0.487453 29.012406 0.48283862E+03 0.11316760E+05 7.459595 6.848254 0.574857 2.245052 0.996748 26.901487 70.172607 0.717459 0.364241 -1.133134 -0.019327 0.004516 0.017753 0.026629 -0.009060 -0.069699 -0.035258 -0.023892 -0.214347 -0.115929 0.049299 0.066629 7.616348 9.720809 -2.620557 0.045009 7.189779 -0.905345 5.938457 0.022223 54 O 7.022545 10.037986 3.204651 -0.520279 44.253869 0.67842628E+03 0.17326912E+05 10.053432 8.196625 -0.151198 1.999995 0.994854 28.387929 77.516363 0.645786 0.371363 -1.126693 0.056623 -0.002270 0.064155 0.085599 -0.021474 0.053792 -0.017733 0.055096 0.127012 -0.056107 -0.030353 0.086460 11.158778 12.079778 -1.603610 4.465010 6.877025 -0.345895 14.519531 0.055302 55 O 2.361415 10.228480 0.756672 -0.909989 54.014944 0.10531685E+04 0.30232129E+05 11.647644 10.191244 -0.573216 1.776490 0.997793 35.483730 105.069390 0.576962 0.369818 -1.120095 0.006931 -0.027924 -0.008787 0.030084 0.014670 0.045429 -0.006331 -0.019639 0.032516 -0.053628 0.008196 0.045432 12.998159 12.588302 0.655810 -0.189962 14.916561 -0.595208 11.489614 -0.029421 56 O 1.460508 2.767531 0.753172 -0.566398 42.453599 0.74962659E+03 0.19717261E+05 9.857979 8.699312 -0.302274 1.922958 0.995775 30.090009 84.612595 0.615104 0.378579 -1.116269 0.029715 0.019422 0.040905 0.054161 0.042068 0.015972 0.037496 0.042513 0.113348 -0.071671 0.002659 0.069013 10.469765 8.827589 0.642961 1.646195 13.429090 3.074547 9.152617 0.054353 57 O 2.702759 3.779541 2.293166 -0.488144 29.042983 0.48348894E+03 0.11335975E+05 7.465048 6.853024 0.573877 2.244419 0.996757 26.917191 70.229093 0.717174 0.364258 -1.133105 -0.019116 -0.017402 -0.005499 0.026429 0.069552 0.011372 -0.039019 0.092938 0.135535 -0.116070 0.049362 0.066708 7.622030 9.728466 -0.128195 2.620186 6.001186 -0.943949 7.136438 0.019860 58 O 4.092802 8.054650 1.157423 -0.519290 44.209617 0.67753923E+03 0.17298401E+05 10.046129 8.190599 -0.151239 2.000284 0.994836 28.371319 77.455027 0.646110 0.371303 -1.126752 0.056230 -0.064275 -0.000245 0.085400 -0.053887 0.019783 -0.014202 -0.037335 -0.148832 -0.056065 -0.029707 0.085772 11.150672 12.073904 -4.511754 1.460956 14.519813 -0.104536 6.858300 -0.051179 59 O 0.568297 0.432089 10.247317 -0.911305 54.013312 0.10532167E+04 0.30232441E+05 11.646963 10.191581 -0.573818 1.776498 0.997782 35.477223 105.032186 0.576971 0.369825 -1.120142 -0.012176 -0.007448 -0.027850 0.031295 -0.042355 -0.008663 -0.007559 -0.023112 0.008498 -0.047914 0.005412 0.042502 12.996481 12.590146 0.209426 -0.650295 11.529421 -0.702719 14.869876 0.037206 60 O 1.469230 0.665074 2.790011 -0.564000 42.379422 0.74807251E+03 0.19666332E+05 9.849009 8.692471 -0.304420 1.922855 0.995755 30.054183 84.492416 0.615109 0.378769 -1.116120 -0.030146 0.040872 0.020416 0.054737 -0.015105 -0.042060 0.040009 -0.031957 -0.114060 -0.071381 0.002285 0.069096 10.459677 8.816997 -1.621397 -0.693161 8.954692 2.929781 13.607341 0.055030 61 O 0.226970 2.172218 3.850324 -0.484862 28.932828 0.48113318E+03 0.11266655E+05 7.446503 6.836567 0.574562 2.245859 0.996721 26.856638 70.020846 0.718016 0.364286 -1.133116 0.019327 -0.004119 -0.017452 0.026364 -0.009111 -0.069346 -0.034387 -0.024307 -0.211543 -0.114786 0.049068 0.065718 7.602870 9.703021 -2.615469 0.044835 7.177901 -0.903178 5.927689 0.020355 62 O -1.163084 0.901541 8.087283 -0.520251 44.208809 0.67762621E+03 0.17300560E+05 10.045276 8.190750 -0.149945 2.000728 0.994826 28.372328 77.448620 0.646171 0.371269 -1.126818 -0.056636 0.001939 -0.063680 0.085245 -0.021258 0.054128 -0.017665 0.054792 0.126580 -0.055786 -0.030805 0.086591 11.149080 12.069441 -1.601799 4.461331 6.872291 -0.345316 14.505508 0.053431 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.800254 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= 4130 The rms potential error without charges in kcal/mol is= 4.08315 The rms potential error with partial charges in kcal/mol is= 0.17734 The RRMSE value at monopole order= 0.04343 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.16992 The RRMSE value at monopole order with cloud penetration is= 0.04162 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.35876 The RRMSE value at dipole order= 0.08786 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33255 The RRMSE value at dipole order with cloud penetration= 0.08145 ****************************************************** 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.