132 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.402900 0.000000 0.000000 }, { -4.791885 12.080739 0.000000 }, { 0.000000 0.000000 23.057000 }] Cu -1.609927 4.947063 10.216326 0.603671 Cu 8.595825 0.723636 21.643145 0.472094 Cu 5.595054 6.538096 22.431694 0.313370 Cu -3.249627 11.285826 11.151518 0.444397 Cu 2.823547 4.826255 7.353108 0.375606 Cu 5.044536 2.035605 17.350392 0.371984 Cu 1.695580 10.987432 12.840674 0.605037 Cu 0.498433 6.764006 1.413855 0.472080 Cu 2.289547 0.497726 0.625306 0.313374 Cu 4.847766 5.245457 11.905482 0.443926 Cu 6.129054 10.866625 15.703892 0.375786 Cu -3.052857 8.075974 5.706607 0.371637 H 3.624726 7.978120 20.755911 0.104020 H 10.417166 0.409537 12.181013 0.113358 H -0.841435 7.816238 8.782411 0.118933 H 9.300479 2.373865 11.978111 0.119275 H 1.627952 1.524589 9.391116 0.140351 H -1.433317 9.897749 9.312722 0.105554 H -3.870397 11.787177 18.454823 0.116255 H 8.947446 3.197772 0.419637 0.097857 H 6.504885 9.255054 23.010886 0.105127 H 5.692082 4.419134 20.772051 0.089628 H 3.737147 0.694642 14.982439 0.104928 H 2.997534 0.791288 18.839875 0.108870 H 2.874583 10.214265 20.582984 0.100348 H 7.279422 8.607527 11.876661 0.111485 H 8.022222 5.334854 0.470363 0.092617 H 0.319218 1.937751 2.301089 0.104001 H 2.319773 6.449907 10.875987 0.113291 H 7.255957 1.775869 14.274589 0.118692 H 1.203087 8.414235 11.078888 0.119092 H 4.933459 7.564959 13.665884 0.140296 H 6.664075 3.857380 13.744278 0.105430 H 4.226995 5.746808 4.602177 0.116252 H 0.850054 9.238141 22.637363 0.097857 H 3.199377 3.214685 0.046114 0.105138 H -2.405311 10.459504 2.284949 0.089618 H 7.042655 6.735012 8.074561 0.104796 H 6.303041 6.831658 4.217125 0.108861 H -0.430925 4.173895 2.474016 0.100351 H 3.973914 2.567157 11.180339 0.111294 H -0.075171 11.375224 22.586637 0.092637 C 0.088072 2.911458 9.813059 0.067795 C 6.533950 1.667142 20.322440 0.566655 C 6.861394 2.911458 21.205523 -0.007512 C 8.300199 7.103475 11.016635 0.047213 C 4.060716 8.649809 21.221663 -0.008760 C 0.605550 3.877917 8.867722 0.527161 C 10.710517 1.026863 11.551557 0.022461 C -1.481626 7.961207 9.434924 -0.001664 C 10.047063 2.210775 11.447800 0.043046 C 0.855306 1.667142 9.896064 0.006402 C -1.862980 9.181362 9.736971 0.014470 C -3.298771 11.996174 17.749279 -0.010733 C 8.261333 3.406768 22.877155 0.070675 C 5.729709 9.386734 22.519772 0.004410 C 6.333622 4.155774 21.387673 0.057077 C 5.304563 10.631050 22.333010 0.030986 C 5.972275 11.851205 22.983218 0.550153 C 7.779571 5.943724 11.715262 0.560262 C -3.194015 11.645832 14.085521 0.541798 C 3.185402 0.507391 15.706428 -0.000067 C 2.750938 0.567795 17.970626 -0.006841 C 3.644665 10.014933 21.064875 0.093224 C 7.955538 8.432356 11.263344 0.032963 C -2.744820 12.008255 15.478164 0.066857 C 7.662170 4.687327 22.962466 -0.049155 C 3.393579 8.951828 13.243941 0.067224 C -1.563443 7.707511 2.734560 0.566613 C -1.235998 8.951828 1.851477 -0.007536 C 4.994692 1.063105 12.040365 0.044957 C 0.755208 2.609440 1.835337 -0.008749 C 3.911058 9.918287 14.189278 0.527183 C 2.613125 7.067232 11.505443 0.022302 C 6.615767 1.920838 13.622076 -0.002966 C 1.949671 8.251145 11.609199 0.042350 C 4.160813 7.707511 13.160936 0.006059 C 6.234412 3.140992 13.320029 0.013728 C 4.798622 5.955804 5.307721 -0.010722 C 0.163941 9.447138 0.179845 0.070694 C 2.424202 3.346365 0.537228 0.004410 C -1.763771 10.196144 1.669327 0.057073 C 1.999055 4.590681 0.723990 0.031006 C 2.666768 5.810835 0.073782 0.550149 C -0.317822 11.984093 11.341738 0.560513 C 4.903378 5.605463 8.971479 0.541768 C 6.490910 6.547761 7.350572 -0.000211 C 6.056446 6.608164 5.086374 -0.006824 C 0.339157 3.974563 1.992125 0.093230 C 4.650031 2.391986 11.793655 0.032930 C 5.352572 5.967885 7.578836 0.066888 C -0.435222 10.727696 0.094534 -0.049205 N 6.605516 4.965184 22.270756 -0.142090 N -0.913387 3.165154 10.557800 -0.222634 N -2.086867 6.813537 10.115106 -0.277793 N -2.851217 9.459219 10.647723 -0.198187 N -3.630298 11.682075 16.444252 -0.262904 N 4.268895 10.884746 21.542155 -0.209833 N 7.923994 2.561117 22.026352 -0.242392 N 5.086134 8.335710 22.037881 -0.176239 N 3.618402 0.881894 16.942284 -0.207511 N 0.367244 0.712764 10.781453 -0.192226 N -1.491876 11.005553 0.786244 -0.142092 N 2.392121 9.205523 12.499200 -0.222697 N 6.010526 0.773167 12.941894 -0.277964 N 5.246176 3.418849 12.409277 -0.199580 N 4.467095 5.641705 6.612748 -0.262876 N 0.963388 4.844376 1.514845 -0.209842 N -0.173399 8.601486 1.030648 -0.242413 N 1.780626 2.295340 1.019119 -0.176238 N 6.923909 6.922263 6.114716 -0.207443 N 3.672752 6.753133 12.275547 -0.192594 O -2.532274 11.817379 13.114822 -0.472827 O 7.158248 0.682562 20.322440 -0.465605 O 5.585867 1.872515 19.448579 -0.623750 O 1.539057 3.683417 8.127592 -0.425383 O -0.028487 5.073910 9.017593 -0.592445 O 8.353771 4.823839 11.484692 -0.540851 O 10.166639 0.845652 22.805679 -0.538733 O -4.357110 11.645832 0.493420 -0.531554 O 6.811061 6.120102 12.476143 -0.532402 O -4.410504 11.050252 13.970236 -0.569396 O 5.565119 5.777009 9.942178 -0.472824 O -0.939145 6.722931 2.734560 -0.465612 O -2.511525 7.912884 3.608420 -0.623702 O 4.844565 9.723787 14.929407 -0.425111 O 3.277020 11.114280 14.039407 -0.591913 O 0.256379 10.864209 11.572308 -0.540872 O 2.069246 6.886021 0.251321 -0.538733 O 3.740282 5.605463 22.563580 -0.531553 O 3.505553 0.079733 10.580857 -0.533033 O 3.686888 5.009882 9.086764 -0.569058 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 -1.609927 4.947063 10.216326 0.603671 84.497740 0.12083422E+04 0.34602506E+05 16.883680 12.151394 0.681974 2.069303 0.998490 47.213656 123.823148 0.466761 0.458241 -1.101425 -0.003543 0.002366 -0.009612 0.010514 0.018098 -0.095008 -0.013526 0.089851 -0.003043 -0.075606 -0.047455 0.123061 22.805663 26.152781 -14.380945 -4.791587 31.060842 1.389265 11.203366 -0.554171 2 Cu 8.595825 0.723636 21.643145 0.472094 96.294973 0.14088075E+04 0.41984974E+05 18.504962 13.239175 0.578998 2.018706 0.997898 49.698803 133.627477 0.440517 0.466554 -1.094822 0.032377 0.026209 -0.020545 0.046447 0.016562 0.106144 0.006250 0.078836 0.021876 -0.086475 -0.043739 0.130215 24.940814 25.834898 -14.851449 6.486260 35.050392 -2.971209 13.937152 -0.336880 3 Cu 5.595054 6.538096 22.431694 0.313370 117.835429 0.17250168E+04 0.54110107E+05 21.048896 14.736269 0.560813 1.972786 0.999179 53.700264 148.418637 0.413626 0.472077 -1.090959 -0.178957 -0.076928 0.044387 0.199784 -0.022726 0.079500 0.055366 -0.102114 0.204060 -0.131725 0.011409 0.120317 29.081392 24.031164 -12.562388 -2.056369 50.693946 -1.266093 12.519066 0.029353 4 Cu -3.249627 11.285826 11.151518 0.444397 93.748450 0.16062688E+04 0.49313323E+05 18.229469 14.182295 0.681999 2.040822 0.997689 50.327046 135.966903 0.424868 0.469576 -1.096428 0.131823 0.064307 0.104862 0.180302 0.015272 -0.079242 -0.049989 -0.011965 0.019104 -0.087478 -0.014039 0.101517 24.020216 18.486612 -8.850021 0.958679 38.669793 3.956277 14.904242 0.039533 5 Cu 2.823547 4.826255 7.353108 0.375606 124.084975 0.20541728E+04 0.67989661E+05 22.614450 16.680725 0.010666 1.791373 0.999256 56.921428 166.989758 0.364314 0.507954 -1.060463 -0.011394 -0.054020 0.205358 0.212650 0.036230 -0.109795 -0.033861 -0.013017 -0.353560 -0.172563 0.034900 0.137663 28.798134 42.393641 13.738743 -10.948227 18.338845 -5.834530 25.661915 0.045155 6 Cu 5.044536 2.035605 17.350392 0.371984 109.620875 0.22597368E+04 0.76501112E+05 21.393653 17.838585 -0.057246 1.773570 0.999784 56.408122 166.669879 0.342612 0.528073 -1.051548 0.170307 0.048105 0.172474 0.247115 0.160556 -0.019010 0.079537 0.192368 -0.106894 -0.205877 -0.001370 0.207247 25.305143 26.577657 7.560163 10.451612 17.346879 3.606263 31.990893 0.087688 7 Cu 1.695580 10.987432 12.840674 0.605037 84.355326 0.12058941E+04 0.34512851E+05 16.862058 12.136300 0.685743 2.070731 0.998498 47.181083 123.678734 0.467240 0.458031 -1.101616 -0.003326 0.002242 0.009370 0.010192 0.017474 0.095241 0.014209 0.090972 0.000262 -0.075142 -0.048523 0.123666 22.777633 26.113185 -14.363181 4.782896 31.030389 -1.386389 11.189324 0.824476 8 Cu 0.498433 6.764006 1.413855 0.472080 96.298019 0.14088530E+04 0.41986562E+05 18.505049 13.239163 0.579027 2.018713 0.997897 49.700394 133.631001 0.440529 0.466538 -1.094834 0.032367 0.026206 0.020531 0.046431 0.016608 -0.106041 -0.006202 0.078896 0.021973 -0.086372 -0.043764 0.130136 24.941067 25.834993 -14.851763 -6.486222 35.051041 2.971282 13.937166 -0.337262 9 Cu 2.289547 0.497726 0.625306 0.313374 117.839210 0.17250651E+04 0.54112071E+05 21.049449 14.736567 0.560798 1.972783 0.999179 53.700411 148.420288 0.413618 0.472083 -1.090954 -0.178962 -0.076933 -0.044381 0.199790 -0.022732 -0.079501 -0.055360 -0.102123 0.204064 -0.131731 0.011418 0.120313 29.082355 24.031882 -12.563031 2.056479 50.695842 1.266035 12.519340 0.029359 10 Cu 4.847766 5.245457 11.905482 0.443926 93.826479 0.16072158E+04 0.49350070E+05 18.239778 14.186531 0.681122 2.040450 0.997697 50.338360 136.011649 0.424799 0.469580 -1.096417 0.131679 0.064032 -0.104924 0.180134 0.015423 0.079717 0.050237 -0.011150 0.018792 -0.087839 -0.014306 0.102144 24.040457 18.496283 -8.863858 -0.958024 38.713315 -3.960951 14.911773 0.037443 11 Cu 6.129054 10.866625 15.703892 0.375786 124.033831 0.20531593E+04 0.67947192E+05 22.608030 16.676206 0.010954 1.791523 0.999257 56.910871 166.943482 0.364380 0.507929 -1.060484 -0.011413 -0.053947 -0.205181 0.212461 0.036120 0.109761 0.033753 -0.013173 -0.352984 -0.172407 0.034970 0.137437 28.789918 42.380229 13.735355 10.944187 18.334868 5.833140 25.654658 0.062252 12 Cu -3.052857 8.075974 5.706607 0.371637 109.670686 0.22609447E+04 0.76552534E+05 21.400069 17.843433 -0.056423 1.773728 0.999786 56.419983 166.718518 0.342561 0.528078 -1.051542 0.170336 0.047696 -0.172768 0.247261 0.160674 0.019258 -0.079750 0.193118 -0.106209 -0.206415 -0.000981 0.207396 25.313249 26.586813 7.563302 -10.456332 17.352592 -3.608662 32.000343 0.086432 13 H 3.624726 7.978120 20.755911 0.104020 1.350508 0.99466915E+01 0.10154154E+03 1.924321 1.778994 -0.946996 2.426733 0.998353 3.381170 9.180155 0.502851 1.193168 -0.732618 -0.023914 -0.037680 -0.024796 0.051054 0.001893 0.022549 0.009730 -0.006011 -0.020456 -0.027222 0.003874 0.023349 1.985410 1.784496 0.390960 0.225994 2.349988 0.339882 1.821744 0.003321 14 H 10.417166 0.409537 12.181013 0.113358 1.118383 0.80164747E+01 0.79613988E+02 1.849849 1.706643 -1.275834 2.281444 0.994375 3.731947 10.894011 0.452655 1.362489 -0.690248 -0.015176 -0.029102 0.033953 0.047224 0.001734 -0.015714 -0.005623 -0.003285 -0.003875 -0.017270 0.000773 0.016497 1.919329 1.679287 0.171270 -0.216056 2.154412 -0.615972 1.924288 -0.000225 15 H -0.841435 7.816238 8.782411 0.118933 1.372082 0.10270760E+02 0.10712386E+03 2.053285 1.890573 -1.037209 2.400335 0.997282 3.515666 10.081334 0.449994 1.305015 -0.706824 0.036036 -0.006229 -0.030223 0.047443 0.007760 -0.018943 -0.003461 -0.009135 -0.021738 -0.023487 0.002937 0.020550 2.118212 2.281166 -0.250664 -0.546967 1.850672 0.243735 2.222798 0.001083 16 H 9.300479 2.373865 11.978111 0.119275 1.100651 0.75850331E+01 0.73478701E+02 1.760511 1.609124 -1.064928 2.384798 0.997324 3.434955 9.552304 0.493912 1.280126 -0.708876 -0.036811 0.007479 0.025805 0.045573 -0.002103 -0.011374 -0.008917 -0.000293 0.005164 -0.015251 0.001216 0.014035 1.839756 2.332269 -0.233925 -0.542882 1.567342 0.030309 1.619656 -0.000001 17 H 1.627952 1.524589 9.391116 0.140351 1.200449 0.89332658E+01 0.90329158E+02 1.889775 1.769584 -1.335891 2.273050 0.994704 3.484122 9.962435 0.460813 1.314508 -0.702817 0.043792 -0.006857 -0.026273 0.051527 -0.002405 -0.016156 0.004737 0.008143 -0.003666 -0.015096 -0.004114 0.019211 1.935479 2.272348 -0.217685 -0.352638 1.756499 -0.034007 1.777591 -0.000268 18 H -1.433317 9.897749 9.312722 0.105554 1.549931 0.11903661E+02 0.12881193E+03 2.219969 2.027037 -1.239185 2.291375 0.995147 3.755948 10.968214 0.437277 1.294417 -0.708312 0.030536 0.034366 -0.019206 0.049823 0.002896 -0.024076 -0.009866 0.006054 -0.015200 -0.025851 -0.001656 0.027507 2.316045 2.010440 0.529382 -0.197995 2.972431 -0.268752 1.965263 0.000873 19 H -3.870397 11.787177 18.454823 0.116255 1.301001 0.93678513E+01 0.96059659E+02 2.018457 1.830240 -1.015927 2.410258 0.997260 3.574082 10.363413 0.445449 1.340933 -0.697839 -0.029661 -0.010932 0.037957 0.049396 0.009898 -0.008151 0.000885 0.012051 0.064536 -0.022878 -0.001052 0.023930 2.123038 2.133712 0.228598 -0.670770 1.589923 -0.219260 2.645479 0.001016 20 H 8.947446 3.197772 0.419637 0.097857 1.303429 0.92103560E+01 0.93359933E+02 1.951963 1.760097 -1.055266 2.374995 0.996811 3.587537 10.098381 0.479064 1.261329 -0.713799 0.029120 -0.016487 0.024915 0.041720 -0.002253 0.010702 0.003335 -0.009047 0.012411 -0.014022 0.002939 0.011083 2.052177 2.450995 -0.266025 0.722328 1.709143 -0.084434 1.996393 -0.000462 21 H 6.504885 9.255054 23.010886 0.105127 1.294313 0.95812824E+01 0.98778515E+02 1.984097 1.826314 -1.356859 2.238731 0.993462 3.798884 11.035959 0.455102 1.305445 -0.702709 0.037248 -0.001767 0.020719 0.042659 -0.002066 0.007043 -0.002679 0.025338 0.000545 -0.013312 -0.002761 0.016072 2.053151 2.481756 -0.137443 0.607052 1.841259 -0.096626 1.836439 -0.000605 22 H 5.692082 4.419134 20.772051 0.089628 1.588448 0.12280631E+02 0.13427374E+03 2.273315 2.070587 -1.246813 2.283014 0.993852 3.879174 11.482280 0.427896 1.309174 -0.704504 -0.027411 0.016931 -0.027946 0.042650 -0.008376 0.009992 -0.004909 0.002214 0.006187 -0.010772 -0.005172 0.015944 2.355582 2.514505 -0.403988 0.609175 2.127339 -0.116944 2.424901 -0.000567 23 H 3.737147 0.694642 14.982439 0.104928 1.148267 0.82781606E+01 0.83338847E+02 1.918853 1.759605 -1.467761 2.187322 0.991577 3.944152 11.804972 0.433775 1.402580 -0.681453 0.024322 0.008661 -0.032352 0.041391 0.005002 -0.005398 -0.006283 0.007305 0.017642 -0.010003 -0.002605 0.012609 2.006398 2.092552 0.253155 -0.599555 1.507476 -0.163809 2.419166 0.000600 24 H 2.997534 0.791288 18.839875 0.108870 1.337445 0.96063059E+01 0.98905334E+02 2.030560 1.831046 -1.101592 2.361637 0.996332 3.651944 10.533806 0.454537 1.308801 -0.703648 0.015252 0.011862 0.045092 0.049057 0.010332 -0.007010 0.003908 0.016784 0.048911 -0.022585 0.003653 0.018933 2.173200 1.854189 0.193027 0.439068 1.619963 0.345494 3.045448 0.002589 25 H 2.874583 10.214265 20.582984 0.100348 1.344439 0.94533316E+01 0.95624763E+02 1.945571 1.752238 -0.884950 2.458466 0.999133 3.374308 9.226154 0.497151 1.217959 -0.726275 -0.035193 0.018031 -0.019595 0.044132 0.001887 0.013892 0.002695 0.005918 -0.021892 -0.015983 0.000186 0.015796 2.034155 2.469639 -0.264886 0.564954 1.740428 -0.178943 1.892400 -0.001265 26 H 7.279422 8.607527 11.876661 0.111485 1.122290 0.82703509E+01 0.82355409E+02 1.815590 1.704601 -1.308859 2.264525 0.994157 3.693708 10.617812 0.466858 1.317506 -0.699637 -0.032799 0.007066 0.031921 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0.140296 1.200696 0.89358178E+01 0.90361481E+02 1.890022 1.769828 -1.336079 2.272935 0.994696 3.484697 9.964462 0.460785 1.314495 -0.702818 0.043773 -0.006908 0.026290 0.051527 -0.002414 0.016189 -0.004747 0.008058 -0.003721 -0.015149 -0.004075 0.019224 1.935730 2.272569 -0.217707 0.352631 1.756814 0.034047 1.777807 0.000468 33 H 6.664075 3.857380 13.744278 0.105430 1.549867 0.11903338E+02 0.12880035E+03 2.219204 2.026454 -1.240251 2.290742 0.995123 3.756872 10.968558 0.437544 1.293707 -0.708448 0.030457 0.034418 0.019216 0.049814 0.002845 0.024126 0.009940 0.006007 -0.015302 -0.025958 -0.001586 0.027544 2.315193 2.009756 0.528926 0.197820 2.971202 0.268493 1.964621 0.001644 34 H 4.226995 5.746808 4.602177 0.116252 1.301203 0.93696781E+01 0.96084185E+02 2.018751 1.830482 -1.016152 2.410150 0.997256 3.574477 10.365262 0.445391 1.341027 -0.697819 -0.029655 -0.010936 -0.037959 0.049395 0.009894 0.008155 -0.000881 0.012032 0.064561 -0.022873 -0.001066 0.023939 2.123364 2.134031 0.228645 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0.38019115E+03 0.86176122E+04 9.389296 6.530873 0.118886 2.051884 0.999566 26.229340 73.315753 0.642317 0.420699 -1.064684 -0.054829 -0.012191 0.060739 0.082729 0.027878 0.048949 0.021654 0.010422 0.028839 -0.045703 -0.023753 0.069456 11.798558 11.360302 -1.275350 -3.822350 14.681106 -4.191606 9.354265 0.007866 44 C 6.533950 1.667142 20.322440 0.566655 27.118882 0.25831314E+03 0.54074957E+04 8.339833 5.715790 -0.165806 1.989164 0.998985 23.207771 65.923629 0.616906 0.474283 -1.015724 -0.021261 -0.064366 -0.046527 0.082218 0.048686 -0.061997 -0.034691 0.080854 0.059951 -0.073746 -0.035738 0.109485 10.355304 9.781019 -1.847579 4.474160 10.836522 1.688150 10.448372 0.023755 45 C 6.861394 2.911458 21.205523 -0.007512 41.002104 0.45063192E+03 0.10624844E+05 10.397923 7.094046 0.183548 2.056303 0.999647 27.527520 77.689084 0.620309 0.418791 -1.069187 0.038602 0.026496 0.053142 0.070826 -0.006238 0.022608 -0.009501 0.072473 0.046686 -0.045606 -0.001177 0.046784 13.448775 9.760420 -2.770898 2.447325 19.513401 5.938678 11.072505 0.095571 46 C 8.300199 7.103475 11.016635 0.047213 36.452926 0.42614837E+03 0.99517330E+04 9.686293 6.960425 -0.056862 1.987286 0.999589 27.166072 77.402161 0.615214 0.426326 -1.059778 0.040383 0.029197 -0.053550 0.073149 0.002752 0.017756 0.011123 0.068345 0.045256 -0.043821 0.003342 0.040479 12.126506 9.519258 1.008079 -2.951478 19.638567 -0.741261 7.221693 0.035837 47 C 4.060716 8.649809 21.221663 -0.008760 28.998985 0.37718484E+03 0.85854218E+04 8.370045 6.576226 0.147583 2.044075 0.999683 27.573892 78.811174 0.625847 0.429962 -1.052378 0.045725 -0.009046 0.054653 0.071830 0.032662 0.015891 0.022376 -0.005555 -0.031499 -0.029093 -0.021170 0.050263 9.526917 7.968397 -0.594623 2.314787 13.966740 -0.293128 6.645612 0.101219 48 C 0.605550 3.877917 8.867722 0.527161 27.826529 0.26897592E+03 0.56898309E+04 8.530869 5.850924 -0.089089 2.021403 0.999461 23.265312 66.505391 0.606671 0.477273 -1.013792 0.033612 0.066713 -0.040717 0.085078 0.025531 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-0.010733 33.169479 0.41140534E+03 0.95953895E+04 9.142989 6.855590 0.114908 2.017804 0.999642 28.838391 84.164817 0.613003 0.428401 -1.050535 -0.020686 -0.020892 -0.061945 0.068568 -0.009810 -0.039668 -0.011033 -0.009832 0.115506 -0.048824 -0.009347 0.058171 10.646492 10.861679 2.939313 0.258747 6.054428 1.078050 15.023368 0.038319 55 C 8.261333 3.406768 22.877155 0.070675 26.906823 0.30761782E+03 0.66763650E+04 7.939341 5.922617 0.220168 2.091835 0.999743 25.958517 73.246855 0.659980 0.427609 -1.050294 -0.022442 -0.036557 -0.037161 0.056754 0.004254 -0.013892 -0.039967 0.085813 0.022551 -0.067929 0.018766 0.049163 9.271328 8.628911 -2.123011 2.694354 11.579396 2.288593 7.605677 0.002577 56 C 5.729709 9.386734 22.519772 0.004410 30.235900 0.34678276E+03 0.77850550E+04 8.665443 6.345430 -0.002342 1.996969 0.999681 27.737338 80.602292 0.626623 0.435408 -1.041560 -0.031800 -0.049214 -0.022679 0.062830 0.015763 -0.032228 -0.010886 0.133841 0.181428 -0.099321 0.014612 0.084709 10.381955 8.791289 0.278160 2.598532 16.298477 0.294944 6.056100 -0.000142 57 C 6.333622 4.155774 21.387673 0.057077 27.630090 0.29609976E+03 0.64187491E+04 8.223209 5.884779 -0.110647 1.986837 0.998906 26.538139 76.907615 0.644229 0.438585 -1.034980 0.027673 0.023051 0.048913 0.060743 0.022329 -0.020543 -0.055989 0.116479 0.042036 -0.094981 0.018708 0.076273 10.006307 7.763552 -2.846772 1.448724 13.856644 3.588780 8.398727 -0.001494 58 C 5.304563 10.631050 22.333010 0.030986 35.631707 0.38765980E+03 0.88208929E+04 9.470972 6.584387 0.157408 2.065341 0.999601 26.300858 73.416934 0.641849 0.419383 -1.066587 -0.071199 -0.018728 -0.049842 0.088906 0.004444 -0.018584 -0.010586 0.063813 0.055083 -0.042941 0.002362 0.040579 11.880922 10.536092 0.497754 3.817229 17.811884 1.016489 7.294789 0.046491 59 C 5.972275 11.851205 22.983218 0.550153 26.654016 0.25555086E+03 0.53112351E+04 8.104549 5.616816 -0.018083 2.041660 0.999494 22.785689 63.545977 0.636581 0.462950 -1.026516 0.032297 0.068343 0.040156 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0.98568437E+04 9.536727 6.741298 -0.275512 1.937309 0.999548 27.292590 76.185921 0.657680 0.401269 -1.081694 0.040257 -0.115566 -0.000765 0.122380 0.009957 -0.005443 -0.005433 0.104205 0.084019 -0.067301 0.025640 0.041660 11.963278 11.928217 -4.226523 -2.291706 14.890058 -3.312121 9.071559 0.060419 104 N 2.392121 9.205523 12.499200 -0.222697 41.359772 0.50145443E+03 0.12044317E+05 10.065671 7.271847 -0.145696 1.962190 0.999554 28.321386 78.546910 0.644861 0.395448 -1.093536 0.054563 -0.119628 -0.029743 0.134806 0.041525 0.023509 0.007978 0.040643 0.076170 -0.059337 0.005246 0.054091 12.374365 12.268218 -2.062747 3.811420 15.560237 3.699490 9.294639 0.074464 105 N 6.010526 0.773167 12.941894 -0.277964 45.052437 0.63966572E+03 0.16284168E+05 10.690489 8.227143 -0.044453 1.980813 0.999409 29.894207 84.608753 0.606341 0.396804 -1.095544 -0.018051 0.140677 -0.019819 0.143209 0.020932 0.061229 0.037690 0.045932 -0.008512 -0.061420 -0.026838 0.088258 12.749372 11.547882 -0.946317 3.204767 18.411867 1.137004 8.288369 0.141386 106 N 5.246176 3.418849 12.409277 -0.199580 40.575327 0.52908108E+03 0.12878911E+05 9.983563 7.466704 -0.115468 1.974029 0.999483 28.407537 79.304426 0.636769 0.395154 -1.093781 0.071464 -0.134245 0.015209 0.152840 0.055563 0.038960 0.002868 0.054997 0.079649 -0.078694 0.003939 0.074755 12.338019 9.598980 0.356778 3.171271 19.195252 -1.782792 8.219826 0.061422 107 N 4.467095 5.641705 6.612748 -0.262876 48.756417 0.61422107E+03 0.15597783E+05 11.386568 8.149619 -0.233985 1.910504 0.999513 30.616403 88.742486 0.594822 0.405491 -1.081299 0.142288 0.069578 -0.022244 0.159943 -0.027707 0.003508 -0.009875 -0.047527 0.221650 -0.073449 -0.001878 0.075327 13.946952 13.579750 3.776276 -2.084539 7.420360 -2.378552 20.840745 0.173514 108 N 0.963388 4.844376 1.514845 -0.209842 37.270599 0.44664751E+03 0.10506143E+05 9.547519 6.994228 -0.144303 1.967358 0.999724 28.090436 79.150015 0.633989 0.410720 -1.074545 0.051442 -0.115863 -0.017254 0.127939 0.013722 0.000722 0.001651 0.105001 0.113324 -0.073173 0.035062 0.038110 11.375207 11.234934 0.104440 -3.930454 15.212780 -0.883112 7.677907 0.029695 109 N -0.173399 8.601486 1.030648 -0.242413 40.505814 0.51352785E+03 0.12441882E+05 10.011931 7.401196 -0.097653 1.970881 0.999603 28.890853 81.197370 0.631994 0.400010 -1.087425 -0.041975 0.124169 0.002905 0.131104 0.017619 -0.018859 -0.002987 0.102790 0.081418 -0.067901 0.013679 0.054222 12.189464 10.572978 -2.346437 -3.420843 15.772088 -3.843283 10.223327 0.063925 110 N 1.780626 2.295340 1.019119 -0.176238 40.131193 0.50361551E+03 0.12121585E+05 9.923936 7.278226 -0.200815 1.948322 0.999481 28.129115 78.355872 0.645153 0.394442 -1.093118 -0.058819 0.117479 0.008106 0.131631 0.055925 -0.024738 -0.010200 0.009317 0.030982 -0.062552 -0.000517 0.063069 12.328012 9.625170 0.120676 -2.639225 20.167304 0.630488 7.191563 0.062886 111 N 6.923909 6.922263 6.114716 -0.207443 41.010854 0.53503496E+03 0.13072477E+05 9.970338 7.464368 -0.068730 1.986651 0.999512 28.652503 80.381275 0.641941 0.390513 -1.095997 -0.126152 -0.076521 0.015313 0.148338 -0.001914 0.001498 -0.021190 0.001596 0.261727 -0.048254 -0.042338 0.090592 11.916216 11.955414 3.826740 -2.325296 7.222467 -2.420787 16.570768 0.137876 112 N 3.672752 6.753133 12.275547 -0.192594 38.488158 0.52089435E+03 0.12594334E+05 9.542420 7.347769 -0.101253 1.976156 0.999449 28.220984 77.790349 0.651760 0.388680 -1.101443 -0.058510 0.144271 -0.011432 0.156103 0.028034 0.024846 0.038083 0.137947 0.115768 -0.101691 0.019669 0.082022 11.449779 11.534321 -3.455886 2.003949 14.451242 3.181953 8.363773 0.026499 113 O -2.532274 11.817379 13.114822 -0.472827 35.769529 0.50571547E+03 0.12024897E+05 8.753295 7.095138 0.089516 2.097229 0.996394 26.749988 70.934388 0.690056 0.373290 -1.123021 -0.037667 -0.029593 -0.017236 0.050908 -0.047450 -0.017067 -0.012431 -0.068260 0.039519 -0.070257 0.018089 0.052168 9.829363 9.477756 1.046153 -3.931615 5.489551 -0.102892 14.520781 0.017023 114 O 7.158248 0.682562 20.322440 -0.465605 36.372349 0.47625207E+03 0.11221042E+05 8.978374 6.931522 -0.021536 2.052833 0.997514 27.039571 72.750431 0.687160 0.378313 -1.112752 -0.008308 0.015553 -0.013450 0.022177 -0.003876 -0.013733 -0.047702 0.041967 -0.026995 -0.062288 0.022761 0.039527 10.536821 11.100810 -5.287181 2.844495 12.679922 -1.420116 7.829729 -0.013340 115 O 5.585867 1.872515 19.448579 -0.623750 52.544419 0.66141097E+03 0.16744396E+05 11.279958 7.941506 0.418154 2.143549 0.998084 29.736304 80.198362 0.676616 0.357574 -1.140188 0.029110 -0.047414 -0.000030 0.055638 0.011490 0.043822 -0.054720 0.127159 0.160778 -0.113166 0.016108 0.097058 14.732341 15.532987 -0.069210 10.746123 7.395077 0.513870 21.268958 0.006904 116 O 1.539057 3.683417 8.127592 -0.425383 42.919191 0.49884103E+03 0.11916187E+05 10.161400 7.138115 -0.167245 2.015385 0.996339 27.063067 73.840950 0.669414 0.383033 -1.106890 0.007353 0.052621 0.040460 0.066783 0.029474 0.020616 0.030137 0.103329 -0.072189 -0.064020 -0.015230 0.079249 12.763179 18.067340 2.930706 -7.849935 8.270248 -1.856051 11.951949 -0.001091 117 O -0.028487 5.073910 9.017593 -0.592445 45.177334 0.69309653E+03 0.17809523E+05 10.265821 8.255162 0.167173 2.061150 0.998072 30.106379 82.656057 0.646485 0.368713 -1.127888 0.015398 -0.018082 0.012896 0.027026 -0.070809 -0.005179 0.058927 -0.010137 -0.194491 -0.097922 -0.018116 0.116039 11.944982 14.310805 -5.469484 -2.809891 13.910554 0.925238 7.613588 -0.051779 118 O 8.353771 4.823839 11.484692 -0.540851 40.372391 0.57309216E+03 0.14047713E+05 9.446281 7.464906 -0.000236 2.034466 0.996646 28.402559 76.255927 0.685282 0.364633 -1.130601 -0.019066 0.023940 0.000600 0.030610 -0.046969 -0.008395 0.038674 0.007553 -0.032403 -0.056180 -0.010728 0.066908 11.182401 12.591806 -4.609155 -2.520967 14.548429 0.376075 6.406968 -0.047600 119 O 10.166639 0.845652 22.805679 -0.538733 39.772516 0.54742531E+03 0.13275543E+05 9.332836 7.292246 0.089569 2.061201 0.997633 28.294547 75.742734 0.693345 0.364275 -1.130043 0.003473 -0.023702 -0.004302 0.024338 -0.060317 -0.001117 -0.037499 0.038050 0.015637 -0.077824 0.009155 0.068669 11.001968 12.418404 -4.648505 3.008881 13.921953 -0.820815 6.665545 -0.017301 120 O -4.357110 11.645832 0.493420 -0.531554 40.363623 0.50226173E+03 0.11888369E+05 9.396856 6.939411 0.245339 2.129471 0.997459 27.314059 71.594734 0.719727 0.359539 -1.136847 -0.003916 0.042721 -0.006492 0.043389 0.006166 0.004410 -0.020955 0.125711 0.001618 -0.069792 0.006711 0.063081 11.453374 18.642160 0.649606 6.028774 7.717164 0.336815 8.000799 0.007422 121 O 6.811061 6.120102 12.476143 -0.532402 34.584787 0.48713079E+03 0.11449118E+05 8.479441 6.853072 0.264610 2.141359 0.996114 27.264794 71.350738 0.720814 0.361540 -1.134604 0.007104 -0.029118 -0.029488 0.042045 0.001061 0.016340 0.036895 0.133714 0.040557 -0.087287 0.020796 0.066491 9.720831 13.910509 0.439922 -4.066644 7.459142 0.002428 7.792841 0.003069 122 O -4.410504 11.050252 13.970236 -0.569396 39.488496 0.63389870E+03 0.15856089E+05 9.116195 7.737539 0.461820 2.175670 0.998389 28.694231 76.572514 0.691374 0.354174 -1.144518 0.000161 -0.008000 0.025451 0.026679 0.047422 -0.016234 -0.025486 0.087787 -0.267211 -0.095885 -0.016425 0.112310 10.195017 14.588323 3.840182 -0.060759 7.255926 0.265550 8.740802 -0.000663 123 O 5.565119 5.777009 9.942178 -0.472824 35.759394 0.50555455E+03 0.12019938E+05 8.751098 7.093570 0.091644 2.097953 0.996397 26.746904 70.919469 0.690206 0.373244 -1.123073 -0.037773 -0.029804 0.017258 0.051117 -0.047408 0.017102 0.012456 -0.068299 0.039226 -0.070214 0.018019 0.052195 9.826791 9.474526 1.045270 3.929617 5.488336 0.101983 14.517511 0.017007 124 O -0.939145 6.722931 2.734560 -0.465612 36.374134 0.47627739E+03 0.11221794E+05 8.978672 6.931709 -0.021609 2.052803 0.997513 27.040242 72.752887 0.687150 0.378314 -1.112751 -0.008327 0.015545 0.013437 0.022170 -0.003864 0.013736 0.047698 0.041943 -0.027053 -0.062281 0.022751 0.039530 10.537205 11.101239 -5.287452 -2.844626 12.680424 1.420199 7.829953 -0.013335 125 O -2.511525 7.912884 3.608420 -0.623702 52.545649 0.66141698E+03 0.16744646E+05 11.280255 7.941654 0.418069 2.143540 0.998082 29.735951 80.198586 0.676593 0.357584 -1.140176 0.029094 -0.047434 0.000012 0.055645 0.011498 -0.043854 0.054679 0.127196 0.160909 -0.113175 0.016078 0.097097 14.732769 15.533474 -0.069128 -10.746530 7.395297 -0.514050 21.269536 0.006984 126 O 4.844565 9.723787 14.929407 -0.425111 42.915004 0.49876683E+03 0.11914039E+05 10.161212 7.137888 -0.168080 2.015194 0.996333 27.060148 73.833181 0.669378 0.383066 -1.106861 0.007314 0.052434 -0.040443 0.066622 0.029596 -0.020545 -0.030336 0.102614 -0.072203 -0.063997 -0.015049 0.079046 12.763095 18.066709 2.931502 7.849901 8.270626 1.856694 11.951950 0.015692 127 O 3.277020 11.114280 14.039407 -0.591913 45.164070 0.69280764E+03 0.17800349E+05 10.264712 8.254095 0.166082 2.060961 0.998064 30.098258 82.631277 0.646447 0.368772 -1.127837 0.015516 -0.017929 -0.013108 0.027093 -0.070728 0.005388 -0.058875 -0.010036 -0.194949 -0.097869 -0.018194 0.116063 11.944113 14.307823 -5.470263 2.808737 13.912223 -0.924972 7.612293 0.073896 128 O 0.256379 10.864209 11.572308 -0.540872 40.388051 0.57329881E+03 0.14054118E+05 9.448958 7.466407 -0.000558 2.034254 0.996654 28.407139 76.273146 0.685188 0.364648 -1.130583 -0.018621 0.024447 -0.000778 0.030740 -0.046804 0.008539 -0.038598 0.008510 -0.034574 -0.056049 -0.010897 0.066946 11.186378 12.594983 -4.612238 2.521118 14.555932 -0.376008 6.408220 0.068672 129 O 2.069246 6.886021 0.251321 -0.538733 39.771011 0.54740197E+03 0.13274797E+05 9.332468 7.291986 0.089591 2.061210 0.997632 28.294429 75.741207 0.693375 0.364264 -1.130054 0.003482 -0.023689 0.004297 0.024326 -0.060320 0.001144 0.037506 0.038027 0.015666 -0.077839 0.009183 0.068656 11.001500 12.417780 -4.648289 -3.008683 13.921434 0.820782 6.665288 -0.017345 130 O 3.740282 5.605463 22.563580 -0.531553 40.362891 0.50225295E+03 0.11888096E+05 9.396675 6.939306 0.245313 2.129459 0.997459 27.314117 71.594430 0.719740 0.359535 -1.136852 -0.003919 0.042721 0.006491 0.043388 0.006171 -0.004410 0.020956 0.125722 0.001642 -0.069801 0.006718 0.063083 11.453103 18.641639 0.649656 -6.028587 7.717010 -0.336830 8.000661 0.007391 131 O 3.505553 0.079733 10.580857 -0.533033 34.624346 0.48778336E+03 0.11468558E+05 8.486384 6.858134 0.262828 2.140539 0.996114 27.279243 71.406704 0.720457 0.361590 -1.134538 0.007289 -0.028561 0.029685 0.041834 0.000782 -0.016466 -0.036491 0.133889 0.038275 -0.086878 0.020071 0.066807 9.729135 13.923354 0.441201 4.070378 7.465145 -0.001931 7.798905 0.024042 132 O 3.686888 5.009882 9.086764 -0.569058 39.474181 0.63363433E+03 0.15847813E+05 9.114153 7.736069 0.461566 2.175722 0.998384 28.687747 76.551043 0.691420 0.354187 -1.144508 0.000209 -0.008076 -0.025335 0.026592 0.047429 0.016302 0.025455 0.087822 -0.266772 -0.095741 -0.016528 0.112269 10.192523 14.584119 3.838552 0.060198 7.254170 -0.265732 8.739280 -0.001034 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.029583 The total net atomic charge of the unit cell is 0.000009 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= 294557 The rms potential error without charges in kcal/mol is= 3.70193 The rms potential error with partial charges in kcal/mol is= 1.65065 The RRMSE value at monopole order= 0.44589 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.64716 The RRMSE value at monopole order with cloud penetration is= 0.44494 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.65728 The RRMSE value at dipole order= 0.17755 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.65335 The RRMSE value at dipole order with cloud penetration= 0.17649 ****************************************************** 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.