152 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.035800 0.000000 0.000000 }, { -4.871926 15.211663 0.000000 }, { -1.422041 -3.736244 21.185107 }] Cu 1.516791 2.538217 11.479362 0.777326 Cu -2.385445 3.836795 13.411656 0.860588 Cu 5.374393 5.938791 16.919274 0.595369 Cu 2.225042 8.937202 9.705745 0.777328 Cu 6.127278 7.638624 7.773451 0.860608 Cu -1.632560 5.536628 4.265833 0.595369 H 5.230856 6.581580 12.043733 0.142255 H -0.124742 1.473883 9.385002 0.105925 H 8.175703 0.009588 9.088411 0.130478 H 8.481024 -0.999114 12.901730 0.139008 H 0.147666 0.510870 13.094515 0.104575 H 1.923976 13.039733 11.573424 0.113888 H 6.625990 -1.369923 9.026974 0.105166 H 0.090981 12.945616 7.647824 0.117311 H -1.567096 11.414443 7.126670 0.127858 H -1.142459 9.768506 10.740849 0.125846 H 0.523414 11.331197 11.247173 0.117265 H -2.212626 2.663314 15.992637 0.102458 H -0.829106 2.565261 17.825149 0.131883 H 1.486014 5.238995 16.102800 0.133878 H 0.104980 5.217703 14.291473 0.094653 H 2.062409 4.573013 18.369606 0.107076 H 0.823509 2.376634 19.274210 0.110715 H 3.238999 5.030577 0.025422 0.135296 H 5.239213 5.045705 1.690572 0.126819 H 6.220062 8.781745 0.499969 0.134433 H 3.382048 4.698973 19.846208 0.091096 H -1.489023 4.893839 9.141374 0.142256 H 3.866575 10.001536 11.800105 0.105924 H -4.433870 11.465831 12.096696 0.130477 H -4.739191 12.474533 8.283377 0.139008 H 3.594167 10.964549 8.090592 0.104575 H 1.817857 -1.564314 9.611683 0.113888 H -2.884157 12.845342 12.158133 0.105166 H 3.650852 -1.470197 13.537283 0.117310 H 5.308929 0.060976 14.058437 0.127858 H 4.884292 1.706913 10.444258 0.125846 H 3.218419 0.144222 9.937934 0.117265 H 5.954459 8.812105 5.192470 0.102457 H 4.570939 8.910158 3.359958 0.131883 H 2.255819 6.236424 5.082307 0.133877 H 3.636853 6.257716 6.893634 0.094653 H 1.679424 6.902406 2.815501 0.107075 H 2.918324 9.098785 1.910897 0.110715 H 1.924875 10.181086 -0.025422 0.135297 H -1.497380 6.429714 19.494535 0.126820 H -2.478229 2.693674 20.685138 0.134432 H 0.359785 6.776446 1.338899 0.091095 C 2.877544 3.055566 13.872008 0.529342 C 3.372077 4.071227 12.874190 0.080141 C 4.295356 5.115254 13.035196 -0.010452 C 4.966715 5.380361 14.378332 0.620590 C 4.632255 5.877334 11.939926 -0.073866 C 4.105121 5.622170 10.687039 -0.010417 C 4.538454 6.483510 9.520587 0.612874 C 3.177770 4.581943 10.573487 0.063956 C 2.473087 4.090903 9.338395 0.543383 C -0.412980 0.968481 10.111652 0.096489 C 8.574766 0.082575 9.925223 -0.189738 C 8.123393 -0.686924 10.959056 0.173627 C -1.286652 -0.508977 12.158133 -0.195128 C -0.256159 0.403296 12.264058 0.106422 C 7.028983 -1.678777 10.821353 -0.157794 C 1.515914 13.312372 9.751505 -0.113940 C 0.437005 12.328125 9.493046 0.127794 C -0.163380 12.316332 8.283377 -0.136554 C -1.153142 11.389302 7.959245 -0.077562 C -1.509384 10.436543 8.885034 -0.015956 C -0.899072 10.409986 10.113770 -0.113945 C 0.095500 11.356738 10.420954 -0.169878 C -2.518753 9.391449 8.505820 0.535257 C -1.441183 3.182806 15.996874 0.093388 C -0.621335 3.129669 17.117566 -0.185008 C 0.494007 3.918167 17.166292 0.184067 C 0.738425 4.686438 16.104918 -0.172036 C -0.102205 4.673124 15.016004 0.100953 C 1.436235 3.886460 18.329355 -0.145439 C 1.478891 3.035619 19.255144 -0.110042 C 2.518760 3.026436 20.324992 0.134063 C 3.889212 5.695754 0.040252 -0.178087 C 5.094714 5.757692 1.112218 -0.117651 C 5.917758 6.876683 1.167299 0.017916 C 5.761356 7.983480 0.368621 -0.113187 C 3.396481 4.040093 20.502947 -0.128510 C 7.013387 7.130449 2.290110 0.483451 C 0.864289 8.419853 7.313099 0.529342 C 0.369756 7.404192 8.310917 0.080141 C -0.553523 6.360165 8.149911 -0.010452 C -1.224882 6.095058 6.806775 0.620592 C -0.890422 5.598085 9.245181 -0.073866 C -0.363288 5.853249 10.498068 -0.010417 C -0.796621 4.991909 11.664520 0.612874 C 0.564063 6.893476 10.611620 0.063955 C 1.268746 7.384516 11.846712 0.543383 C 4.154813 10.506938 11.073455 0.096489 C -4.832933 11.392844 11.259884 -0.189737 C -4.381560 12.162343 10.226051 0.173627 C 5.028485 11.984396 9.026974 -0.195128 C 3.997992 11.072123 8.921049 0.106421 C -3.287150 13.154196 10.363754 -0.157794 C 2.225919 -1.836953 11.433602 -0.113940 C 3.304828 -0.852706 11.692061 0.127794 C 3.905213 -0.840913 12.901730 -0.136554 C 4.894975 0.086117 13.225862 -0.077562 C 5.251217 1.038876 12.300073 -0.015957 C 4.640905 1.065433 11.071337 -0.113946 C 3.646333 0.118681 10.764153 -0.169879 C 6.260586 2.083970 12.679287 0.535258 C 5.183016 8.292613 5.188233 0.093387 C 4.363168 8.345750 4.067541 -0.185008 C 3.247826 7.557252 4.018815 0.184066 C 3.003408 6.788981 5.080189 -0.172036 C 3.844038 6.802295 6.169103 0.100953 C 2.305598 7.588959 2.855752 -0.145438 C 2.262942 8.439800 1.929963 -0.110043 C 1.223073 8.448983 0.860115 0.134063 C -0.147379 5.779665 21.144855 -0.178088 C -1.352881 5.717727 20.072889 -0.117652 C -2.175925 4.598736 20.017808 0.017915 C -2.019523 3.491939 20.816486 -0.113187 C 0.345352 7.435326 0.682160 -0.128510 C -3.271554 4.344970 18.894997 0.483451 N 2.862450 3.880171 11.654563 -0.234574 N 0.190836 1.128014 11.259884 -0.197670 N -1.188304 3.923050 14.947788 -0.222622 N 0.879383 7.595248 9.530544 -0.234574 N 3.550997 10.347405 9.925223 -0.197670 N 4.930137 7.552369 6.237319 -0.222626 O 3.367263 3.005685 15.000115 -0.433653 O 1.980128 2.258743 13.413350 -0.517296 O 6.110569 4.933757 14.538703 -0.557283 O 4.334806 6.017530 15.233363 -0.511188 O 3.992897 7.574913 9.352589 -0.603603 O 5.508216 6.080368 8.833342 -0.508564 O 2.633173 4.664017 8.279564 -0.454395 O 1.740932 3.056493 9.538594 -0.540331 O -3.108578 9.465882 7.385128 -0.505672 O -2.757696 8.411426 9.251536 -0.503956 O -2.499160 8.302227 2.563398 -0.476735 O 7.193741 5.824780 2.793256 -0.552148 O 0.374570 8.469734 6.184992 -0.433654 O 1.761705 9.216676 7.771757 -0.517297 O -2.368736 6.541662 6.646404 -0.557288 O -0.592973 5.457889 5.951744 -0.511188 O -0.251064 3.900506 11.832518 -0.603602 O -1.766383 5.395051 12.351765 -0.508560 O 1.108660 6.811402 12.905543 -0.454395 O 2.000901 8.418926 11.646513 -0.540331 O 6.850411 2.009537 13.799979 -0.505669 O 6.499529 3.063993 11.933571 -0.503953 O 6.240993 3.173192 18.621709 -0.476736 O -3.451908 5.650639 18.391851 -0.552148 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 1.516791 2.538217 11.479362 0.777326 67.697935 0.11557828E+04 0.32336128E+05 14.223805 11.619143 1.105908 2.267590 0.995083 42.162199 105.042749 0.499794 0.438029 -1.127534 -0.069649 0.049022 0.017497 0.086949 -0.003429 0.000569 -0.025058 0.029451 0.307152 -0.069897 -0.036146 0.106044 19.021429 23.500567 9.598922 1.309817 22.800395 0.205167 10.763327 0.406251 2 Cu -2.385445 3.836795 13.411656 0.860588 58.137562 0.10313662E+04 0.27991363E+05 12.925461 11.004269 1.303906 2.348689 0.997032 40.174860 97.964810 0.512571 0.440292 -1.128250 -0.081551 0.028668 -0.035109 0.093301 0.053879 -0.018799 -0.030537 -0.070010 0.049856 -0.072610 -0.004527 0.077137 16.259182 21.669537 5.408717 2.836450 12.772276 1.276472 14.335733 0.753212 3 Cu 5.374393 5.938791 16.919274 0.595369 83.572318 0.14490623E+04 0.43652915E+05 17.539824 13.951817 0.310723 1.937118 0.999896 48.707426 133.289305 0.403621 0.503739 -1.070021 0.008299 -0.028643 -0.024217 0.038416 0.005175 0.069262 0.029858 0.071574 0.046912 -0.066032 -0.029509 0.095541 22.437018 17.716253 -1.680367 10.905577 10.726368 -1.908723 38.868431 0.292855 4 Cu 2.225042 8.937202 9.705745 0.777328 67.697721 0.11557784E+04 0.32335980E+05 14.223795 11.619136 1.105896 2.267588 0.995083 42.162086 105.042503 0.499793 0.438030 -1.127533 0.069648 -0.049021 -0.017497 0.086949 -0.003428 0.000569 -0.025058 0.029451 0.307154 -0.069897 -0.036147 0.106044 19.021414 23.500541 9.598913 1.309817 22.800377 0.205165 10.763323 0.406271 5 Cu 6.127278 7.638624 7.773451 0.860608 58.136184 0.10313363E+04 0.27990323E+05 12.925215 11.004073 1.303949 2.348707 0.997033 40.174445 97.963084 0.512579 0.440289 -1.128252 0.081552 -0.028669 0.035108 0.093302 0.053880 -0.018798 -0.030536 -0.070012 0.049859 -0.072611 -0.004526 0.077137 16.258846 21.669044 5.408590 2.836388 12.772037 1.276440 14.335457 0.753246 6 Cu -1.632560 5.536628 4.265833 0.595369 83.572451 0.14490652E+04 0.43653007E+05 17.539796 13.951793 0.310737 1.937119 0.999896 48.707649 133.289771 0.403623 0.503736 -1.070023 -0.008302 0.028647 0.024223 0.038423 0.005181 0.069269 0.029852 0.071572 0.046905 -0.066027 -0.029520 0.095548 22.436985 17.716228 -1.680364 10.905566 10.726352 -1.908722 38.868374 0.292863 7 H 5.230856 6.581580 12.043733 0.142255 0.937310 0.67455782E+01 0.63019607E+02 1.557553 1.504176 -0.743678 2.558395 0.999784 3.035207 8.103266 0.521243 1.257793 -0.716959 0.028147 0.031656 0.004793 0.042630 0.012574 0.002382 0.001273 -0.007301 0.004222 -0.013883 0.000970 0.012913 1.595486 1.671353 0.374815 0.031087 1.768222 -0.064194 1.346884 -0.000070 8 H -0.124742 1.473883 9.385002 0.105925 1.159513 0.83701465E+01 0.81895255E+02 1.731847 1.622187 -0.918228 2.444004 0.998828 3.295582 8.779412 0.530983 1.178962 -0.734312 0.011475 0.027427 -0.040551 0.050282 0.003187 0.004323 -0.006689 0.001093 0.050359 -0.013683 -0.005192 0.018875 1.790358 1.660218 0.377410 -0.235659 1.995064 -0.409685 1.715792 0.000281 9 H 8.175703 0.009588 9.088411 0.130478 0.974679 0.70729328E+01 0.65849501E+02 1.493411 1.455157 -0.804691 2.505903 0.999716 3.029302 7.679713 0.586006 1.122668 -0.749001 -0.016559 -0.001241 -0.030822 0.035011 0.008251 0.004842 -0.006004 0.001995 0.034574 -0.016214 0.002539 0.013675 1.490849 1.519704 0.169783 0.244180 1.404221 0.093410 1.548623 0.000158 10 H 8.481024 -0.999114 12.901730 0.139008 1.004531 0.74938759E+01 0.71070270E+02 1.559948 1.530107 -0.761850 2.535633 0.999849 3.023323 7.838326 0.551260 1.171570 -0.738077 -0.013051 -0.016783 0.029717 0.036539 0.011398 0.002329 -0.007297 0.000630 0.034203 -0.018690 0.004426 0.014264 1.544384 1.483086 0.152496 -0.130490 1.566953 -0.179967 1.583114 0.000178 11 H 0.147666 0.510870 13.094515 0.104575 1.200754 0.89711459E+01 0.90027717E+02 1.837938 1.732123 -0.844688 2.483333 0.999284 3.394881 9.401706 0.486673 1.254125 -0.717293 0.017637 0.005389 0.048455 0.051845 0.005403 0.003743 -0.008278 -0.001209 0.053105 -0.016377 -0.003893 0.020270 1.882777 1.903279 0.221994 0.437925 1.659815 0.272610 2.085235 0.000263 12 H 1.923976 13.039733 11.573424 0.113888 1.127045 0.92559596E+01 0.94182541E+02 1.795746 1.784210 -0.994477 2.408679 0.997309 3.570077 10.154343 0.466719 1.289739 -0.707993 -0.014616 -0.020151 0.022219 0.033368 0.012504 0.003011 -0.008202 -0.004595 0.023967 -0.018892 0.005185 0.013706 1.809247 1.819828 0.250765 -0.074699 1.922549 -0.104318 1.685363 0.000011 13 H 6.625990 -1.369923 9.026974 0.105166 1.071349 0.84316536E+01 0.82932105E+02 1.660404 1.640258 -0.937308 2.430316 0.998286 3.399016 9.181074 0.520419 1.196583 -0.729089 0.010161 0.021584 -0.022228 0.032607 0.006571 0.000530 -0.006033 -0.004176 0.017588 -0.010864 0.000799 0.010065 1.677914 1.695011 0.301462 -0.022428 1.779738 -0.125749 1.558993 0.000023 14 H 0.090981 12.945616 7.647824 0.117311 1.008140 0.72437425E+01 0.67493719E+02 1.497020 1.448596 -0.767376 2.513859 0.999811 3.022443 7.537130 0.605122 1.086332 -0.759098 0.009831 0.020529 -0.027412 0.035630 0.010110 0.004529 -0.007056 -0.004822 0.024857 -0.017049 0.005085 0.011964 1.492816 1.367010 0.186491 -0.072356 1.625670 -0.238975 1.485767 0.000016 15 H -1.567096 11.414443 7.126670 0.127858 1.051315 0.76532624E+01 0.72866972E+02 1.594290 1.532651 -0.801150 2.508112 0.999757 3.091151 7.994807 0.558921 1.150989 -0.742349 -0.015088 -0.000811 -0.041239 0.043920 0.004367 0.007520 -0.008266 -0.001297 0.043606 -0.015763 -0.002911 0.018674 1.600719 1.574658 0.084943 0.324953 1.398273 0.067954 1.829226 0.000482 16 H -1.142459 9.768506 10.740849 0.125846 1.061801 0.81061489E+01 0.79481836E+02 1.705774 1.659054 -0.817425 2.506142 0.999336 3.291584 9.073989 0.490586 1.273321 -0.713040 -0.010504 -0.029235 0.031664 0.044358 0.006574 0.002889 -0.010777 -0.007124 0.040570 -0.016636 -0.002169 0.018806 1.732781 1.600239 0.193290 -0.088571 2.032557 -0.297419 1.565547 0.000419 17 H 0.523414 11.331197 11.247173 0.117265 1.132821 0.89184229E+01 0.89681537E+02 1.785697 1.742801 -0.958324 2.432129 0.997693 3.459963 9.702498 0.476928 1.277141 -0.711534 0.015684 -0.002967 0.038255 0.041451 0.011908 0.008132 -0.010937 0.001071 0.034955 -0.023034 0.005885 0.017149 1.791771 1.848300 0.111137 0.323481 1.737839 0.083236 1.789175 -0.000026 18 H -2.212626 2.663314 15.992637 0.102458 1.256144 0.92074748E+01 0.93194870E+02 1.896875 1.753938 -1.046660 2.385825 0.996748 3.543939 9.923611 0.482987 1.252908 -0.715982 -0.043702 -0.028694 0.004601 0.052482 0.014896 0.001234 -0.011051 0.001500 -0.019623 -0.018773 -0.001285 0.020058 1.975617 2.436802 0.495013 0.220326 1.695913 0.111672 1.794135 0.000957 19 H -0.829106 2.565261 17.825149 0.131883 1.146329 0.84617485E+01 0.83545540E+02 1.761700 1.666791 -1.025163 2.407936 0.997226 3.330616 9.099721 0.503860 1.231213 -0.721800 -0.007748 -0.021449 0.028102 0.036191 0.010601 0.003886 -0.011124 -0.002189 0.001894 -0.017331 0.003425 0.013906 1.814720 1.592981 0.072259 -0.036284 1.538970 -0.340711 2.312210 0.000398 20 H 1.486014 5.238995 16.102800 0.133878 1.122712 0.83088373E+01 0.82411590E+02 1.803689 1.703908 -0.969955 2.436185 0.998073 3.392175 9.570293 0.471275 1.310338 -0.704189 0.029533 0.019663 0.000123 0.035480 0.011228 0.005497 -0.004661 0.000840 0.005125 -0.015144 0.004682 0.010462 1.838790 2.164271 0.401173 -0.039071 1.636386 -0.099194 1.715714 0.000408 21 H 0.104980 5.217703 14.291473 0.094653 1.189335 0.82111142E+01 0.82177930E+02 1.934652 1.728176 -1.288010 2.258698 0.994164 3.913023 11.530911 0.448691 1.363971 -0.688881 0.013206 0.027659 -0.032019 0.044324 0.005111 0.001831 -0.004015 0.005070 0.001273 -0.008156 0.002573 0.005583 2.109839 1.670552 0.207914 -0.216950 1.898670 -0.749633 2.760295 0.000919 22 H 2.062409 4.573013 18.369606 0.107076 1.153218 0.90700685E+01 0.92149906E+02 1.843308 1.778560 -1.028761 2.385714 0.997270 3.666522 10.541936 0.460961 1.307850 -0.703035 0.020640 0.018565 0.006985 0.028626 0.004231 0.006644 -0.003701 -0.009671 -0.002384 -0.011398 0.004229 0.007169 1.886603 2.008844 0.288148 0.272269 1.643592 -0.047597 2.007373 0.000091 23 H 0.823509 2.376634 19.274210 0.110715 1.136895 0.88531477E+01 0.88321315E+02 1.744129 1.695905 -0.951753 2.426533 0.997923 3.428493 9.387221 0.503966 1.218251 -0.724387 -0.025544 -0.020267 -0.003735 0.032821 0.010062 0.006531 -0.004028 -0.003270 -0.010051 -0.013965 0.001988 0.011977 1.754918 1.894517 0.247340 0.162124 1.620551 -0.065297 1.749686 0.000024 24 H 3.238999 5.030577 0.025422 0.135296 1.090951 0.80184352E+01 0.77238966E+02 1.635335 1.572222 -0.894055 2.467563 0.999317 3.103153 8.072884 0.550034 1.156031 -0.741535 -0.031119 -0.027347 -0.000611 0.041432 0.011978 0.007897 -0.009870 -0.001572 -0.008133 -0.019839 0.006152 0.013686 1.621163 1.691829 0.295384 0.036215 1.699555 -0.038463 1.472104 -0.000010 25 H 5.239213 5.045705 1.690572 0.126819 1.155694 0.86272287E+01 0.85130373E+02 1.738482 1.659663 -0.948753 2.435161 0.998926 3.255583 8.736192 0.518434 1.197291 -0.730807 0.011906 -0.035177 0.029612 0.047498 0.005466 0.004828 -0.013572 -0.016261 -0.016178 -0.017193 -0.001582 0.018775 1.764348 1.540405 -0.097580 0.174858 1.851464 -0.394040 1.901174 0.000022 26 H 6.220062 8.781745 0.499969 0.134433 1.213178 0.93438506E+01 0.94627229E+02 1.844610 1.766702 -1.040417 2.399387 0.998086 3.356038 9.304548 0.482818 1.252657 -0.718260 0.019536 0.037414 0.004697 0.042468 0.006491 0.003089 -0.005590 -0.026885 -0.022639 -0.014196 -0.005359 0.019555 1.841469 1.907482 0.363342 0.118818 1.882886 0.096717 1.734040 -0.000015 27 H 3.382048 4.698973 19.846208 0.091096 1.295075 0.10072986E+02 0.10474698E+03 1.964260 1.854879 -1.107183 2.336771 0.995843 3.789564 10.916862 0.459853 1.280867 -0.708808 0.004444 0.021364 -0.023820 0.032304 0.007977 0.009228 -0.002549 -0.013765 -0.007149 -0.015963 0.004007 0.011956 2.045626 1.856488 0.005871 0.249139 1.748943 -0.443441 2.531447 0.000157 28 H -1.489023 4.893839 9.141374 0.142256 0.937310 0.67455794E+01 0.63019617E+02 1.557552 1.504175 -0.743678 2.558395 0.999784 3.035208 8.103267 0.521244 1.257792 -0.716959 -0.028147 -0.031656 -0.004793 0.042630 0.012574 0.002382 0.001273 -0.007301 0.004222 -0.013883 0.000970 0.012913 1.595485 1.671352 0.374815 0.031087 1.768221 -0.064194 1.346883 -0.000069 29 H 3.866575 10.001536 11.800105 0.105924 1.159515 0.83701698E+01 0.81895551E+02 1.731850 1.622190 -0.918230 2.444003 0.998828 3.295586 8.779430 0.530982 1.178963 -0.734312 -0.011475 -0.027426 0.040551 0.050282 0.003187 0.004323 -0.006688 0.001093 0.050359 -0.013683 -0.005192 0.018875 1.790362 1.660222 0.377411 -0.235659 1.995069 -0.409687 1.715795 0.000279 30 H -4.433870 11.465831 12.096696 0.130477 0.974681 0.70729528E+01 0.65849743E+02 1.493414 1.455160 -0.804693 2.505903 0.999716 3.029305 7.679727 0.586004 1.122669 -0.749001 0.016559 0.001241 0.030822 0.035011 0.008251 0.004842 -0.006004 0.001995 0.034574 -0.016214 0.002539 0.013675 1.490852 1.519707 0.169783 0.244181 1.404224 0.093411 1.548626 0.000156 31 H -4.739191 12.474533 8.283377 0.139008 1.004531 0.74938704E+01 0.71070188E+02 1.559946 1.530104 -0.761850 2.535633 0.999849 3.023324 7.838321 0.551261 1.171567 -0.738077 0.013051 0.016783 -0.029717 0.036539 0.011398 0.002329 -0.007297 0.000630 0.034203 -0.018690 0.004426 0.014264 1.544382 1.483084 0.152495 -0.130490 1.566951 -0.179967 1.583112 0.000181 32 H 3.594167 10.964549 8.090592 0.104575 1.200755 0.89711555E+01 0.90027833E+02 1.837939 1.732123 -0.844690 2.483332 0.999284 3.394882 9.401708 0.486673 1.254124 -0.717293 -0.017637 -0.005389 -0.048455 0.051845 0.005403 0.003743 -0.008278 -0.001209 0.053105 -0.016377 -0.003893 0.020270 1.882777 1.903280 0.221994 0.437925 1.659816 0.272610 2.085236 0.000266 33 H 1.817857 -1.564314 9.611683 0.113888 1.127046 0.92559685E+01 0.94182646E+02 1.795746 1.784210 -0.994478 2.408678 0.997309 3.570078 10.154344 0.466719 1.289738 -0.707994 0.014616 0.020151 -0.022219 0.033368 0.012504 0.003011 -0.008202 -0.004595 0.023967 -0.018892 0.005185 0.013706 1.809247 1.819828 0.250765 -0.074699 1.922550 -0.104318 1.685364 0.000012 34 H -2.884157 12.845342 12.158133 0.105166 1.071349 0.84316561E+01 0.82932154E+02 1.660405 1.640260 -0.937309 2.430316 0.998286 3.399017 9.181085 0.520418 1.196586 -0.729089 -0.010161 -0.021585 0.022228 0.032607 0.006571 0.000530 -0.006033 -0.004176 0.017588 -0.010864 0.000799 0.010065 1.677916 1.695013 0.301463 -0.022427 1.779740 -0.125749 1.558995 0.000022 35 H 3.650852 -1.470197 13.537283 0.117310 1.008151 0.72438411E+01 0.67494925E+02 1.497037 1.448611 -0.767377 2.513859 0.999811 3.022453 7.537192 0.605115 1.086341 -0.759096 -0.009831 -0.020529 0.027412 0.035630 0.010110 0.004529 -0.007056 -0.004822 0.024857 -0.017049 0.005086 0.011963 1.492833 1.367024 0.186495 -0.072358 1.625689 -0.238979 1.485784 0.000011 36 H 5.308929 0.060976 14.058437 0.127858 1.051319 0.76532970E+01 0.72867416E+02 1.594297 1.532657 -0.801149 2.508113 0.999757 3.091154 7.994833 0.558918 1.150994 -0.742348 0.015088 0.000811 0.041239 0.043920 0.004367 0.007520 -0.008266 -0.001297 0.043605 -0.015763 -0.002911 0.018674 1.600726 1.574665 0.084944 0.324956 1.398278 0.067954 1.829234 0.000478 37 H 4.884292 1.706913 10.444258 0.125846 1.061802 0.81061635E+01 0.79482012E+02 1.705776 1.659055 -0.817425 2.506142 0.999336 3.291587 9.073998 0.490586 1.273320 -0.713041 0.010504 0.029235 -0.031664 0.044358 0.006574 0.002889 -0.010777 -0.007124 0.040570 -0.016636 -0.002169 0.018806 1.732782 1.600240 0.193290 -0.088571 2.032559 -0.297419 1.565548 0.000419 38 H 3.218419 0.144222 9.937934 0.117265 1.132822 0.89184398E+01 0.89681745E+02 1.785699 1.742802 -0.958325 2.432129 0.997693 3.459965 9.702504 0.476928 1.277140 -0.711534 -0.015684 0.002967 -0.038255 0.041451 0.011908 0.008132 -0.010937 0.001071 0.034954 -0.023034 0.005885 0.017149 1.791773 1.848302 0.111137 0.323481 1.737841 0.083236 1.789176 -0.000025 39 H 5.954459 8.812105 5.192470 0.102457 1.256144 0.92074775E+01 0.93194904E+02 1.896876 1.753939 -1.046659 2.385825 0.996748 3.543939 9.923611 0.482987 1.252908 -0.715982 0.043702 0.028694 -0.004601 0.052482 0.014896 0.001234 -0.011051 0.001500 -0.019623 -0.018773 -0.001285 0.020058 1.975618 2.436803 0.495013 0.220326 1.695914 0.111672 1.794136 0.000960 40 H 4.570939 8.910158 3.359958 0.131883 1.146328 0.84617354E+01 0.83545350E+02 1.761696 1.666787 -1.025164 2.407935 0.997226 3.330614 9.099702 0.503861 1.231210 -0.721801 0.007748 0.021449 -0.028102 0.036191 0.010601 0.003886 -0.011124 -0.002189 0.001893 -0.017331 0.003425 0.013906 1.814716 1.592978 0.072259 -0.036284 1.538967 -0.340710 2.312203 0.000400 41 H 2.255819 6.236424 5.082307 0.133877 1.122711 0.83088286E+01 0.82411463E+02 1.803687 1.703906 -0.969955 2.436185 0.998073 3.392174 9.570281 0.471276 1.310336 -0.704190 -0.029533 -0.019663 -0.000123 0.035480 0.011228 0.005497 -0.004661 0.000840 0.005125 -0.015144 0.004682 0.010462 1.838787 2.164267 0.401172 -0.039071 1.636383 -0.099194 1.715711 0.000410 42 H 3.636853 6.257716 6.893634 0.094653 1.189336 0.82111213E+01 0.82178010E+02 1.934652 1.728176 -1.288011 2.258698 0.994164 3.913024 11.530911 0.448692 1.363970 -0.688881 -0.013206 -0.027659 0.032019 0.044324 0.005111 0.001831 -0.004015 0.005070 0.001273 -0.008156 0.002573 0.005583 2.109839 1.670552 0.207914 -0.216950 1.898670 -0.749633 2.760295 0.000920 43 H 1.679424 6.902406 2.815501 0.107075 1.153221 0.90700988E+01 0.92150289E+02 1.843311 1.778563 -1.028764 2.385713 0.997270 3.666528 10.541957 0.460960 1.307850 -0.703035 -0.020640 -0.018565 -0.006985 0.028626 0.004231 0.006644 -0.003701 -0.009671 -0.002383 -0.011398 0.004229 0.007169 1.886606 2.008848 0.288149 0.272270 1.643594 -0.047597 2.007377 0.000092 44 H 2.918324 9.098785 1.910897 0.110715 1.136893 0.88531135E+01 0.88320829E+02 1.744120 1.695897 -0.951754 2.426533 0.997923 3.428488 9.387179 0.503970 1.218244 -0.724389 0.025544 0.020267 0.003735 0.032821 0.010062 0.006531 -0.004028 -0.003270 -0.010051 -0.013965 0.001988 0.011977 1.754909 1.894507 0.247338 0.162122 1.620544 -0.065297 1.749677 0.000025 45 H 1.924875 10.181086 -0.025422 0.135297 1.090945 0.80183782E+01 0.77238248E+02 1.635325 1.572214 -0.894055 2.467564 0.999317 3.103147 8.072849 0.550038 1.156027 -0.741536 0.031119 0.027347 0.000611 0.041432 0.011978 0.007897 -0.009870 -0.001572 -0.008133 -0.019838 0.006152 0.013686 1.621154 1.691820 0.295381 0.036215 1.699545 -0.038462 1.472096 -0.000011 46 H -1.497380 6.429714 19.494535 0.126820 1.155702 0.86273100E+01 0.85131438E+02 1.738497 1.659676 -0.948751 2.435162 0.998926 3.255591 8.736248 0.518429 1.197298 -0.730806 -0.011906 0.035177 -0.029612 0.047498 0.005466 0.004828 -0.013572 -0.016260 -0.016178 -0.017193 -0.001582 0.018775 1.764363 1.540417 -0.097581 0.174861 1.851480 -0.394045 1.901191 0.000017 47 H -2.478229 2.693674 20.685138 0.134432 1.213182 0.93438869E+01 0.94627714E+02 1.844616 1.766708 -1.040417 2.399387 0.998086 3.356042 9.304573 0.482817 1.252660 -0.718259 -0.019536 -0.037414 -0.004698 0.042468 0.006491 0.003089 -0.005590 -0.026885 -0.022638 -0.014196 -0.005359 0.019555 1.841475 1.907488 0.363344 0.118819 1.882892 0.096718 1.734046 -0.000015 48 H 0.359785 6.776446 1.338899 0.091095 1.295079 0.10073024E+02 0.10474749E+03 1.964265 1.854883 -1.107187 2.336769 0.995843 3.789571 10.916891 0.459852 1.280868 -0.708808 -0.004444 -0.021364 0.023820 0.032304 0.007977 0.009228 -0.002549 -0.013765 -0.007149 -0.015963 0.004007 0.011956 2.045631 1.856492 0.005871 0.249140 1.748947 -0.443443 2.531454 0.000158 49 C 2.877544 3.055566 13.872008 0.529342 22.939569 0.27907707E+03 0.59542680E+04 7.453587 5.976468 -0.160540 1.995766 0.999048 23.474798 67.248080 0.598144 0.479950 -1.013039 -0.045242 -0.052357 0.031243 0.075923 -0.056042 -0.037014 0.025910 0.013233 -0.150979 -0.064888 -0.030545 0.095432 8.388394 7.866847 2.229040 1.565451 6.910240 -0.757268 10.388094 -0.000354 50 C 3.372077 4.071227 12.874190 0.080141 32.228661 0.42944085E+03 0.10114206E+05 9.128217 7.174202 -0.169395 1.965794 0.998231 27.313736 79.850576 0.578632 0.449444 -1.039027 -0.001491 0.030861 -0.055741 0.063731 -0.055480 -0.002436 0.021355 0.048914 0.003057 -0.065366 0.002116 0.063250 10.672002 10.400913 4.483087 0.930894 10.471928 -2.060496 11.143166 0.002463 51 C 4.295356 5.115254 13.035196 -0.010452 36.995228 0.46364372E+03 0.11046934E+05 9.819516 7.294879 -0.195881 1.954965 0.997998 27.414654 78.639956 0.597263 0.430411 -1.058318 -0.006074 0.009129 -0.029189 0.031180 -0.040444 -0.026985 0.013636 0.013462 -0.095011 -0.043089 -0.022670 0.065759 11.964317 10.954811 3.311209 3.657162 9.500411 -1.567071 15.437729 0.001226 52 C 4.966715 5.380361 14.378332 0.620590 23.256109 0.24390242E+03 0.50487136E+04 7.677623 5.647506 -0.247546 1.984907 0.998897 22.356308 63.792104 0.603411 0.490375 -1.004166 0.016562 0.013312 0.042185 0.047235 0.057946 -0.023950 -0.065440 -0.102206 -0.114812 -0.069623 -0.056229 0.125851 9.185605 10.594583 -1.708980 1.750277 5.398043 1.729616 11.564189 -0.000742 53 C 4.632255 5.877334 11.939926 -0.073866 29.167758 0.40496746E+03 0.93999482E+04 8.451016 6.880902 0.045611 2.020395 0.997275 28.195236 81.859105 0.601865 0.438432 -1.045376 -0.002204 -0.011088 -0.004660 0.012227 -0.024880 -0.015858 0.020051 0.011902 -0.115898 -0.046290 -0.005495 0.051785 9.555940 7.559889 1.995532 1.063246 8.726496 -3.321093 12.381434 0.001475 54 C 4.105121 5.622170 10.687039 -0.010417 37.252992 0.45691157E+03 0.10843596E+05 9.867456 7.233566 -0.133346 1.976557 0.998296 27.276146 78.012980 0.600981 0.429442 -1.059227 0.010409 -0.007494 0.029731 0.032379 -0.046221 -0.008802 0.020172 0.008783 -0.111555 -0.045439 -0.023417 0.068856 12.575985 10.133206 5.103764 -1.247267 13.536066 -5.786991 14.058683 0.005840 55 C 4.538454 6.483510 9.520587 0.612874 23.418322 0.24635652E+03 0.51166029E+04 7.735543 5.679962 -0.299364 1.965099 0.998714 22.602120 64.779585 0.600524 0.491087 -1.002957 0.018751 0.022429 -0.032614 0.043798 0.043714 0.076987 0.051521 0.040552 0.064045 -0.063960 -0.058447 0.122407 9.651484 9.230048 -0.048800 -3.391907 10.284716 -3.936674 9.439689 -0.001420 56 C 3.177770 4.581943 10.573487 0.063956 32.601426 0.42436747E+03 0.99482537E+04 9.107035 7.076039 -0.055641 1.997687 0.998992 27.288442 79.153189 0.590516 0.442455 -1.044869 0.019072 -0.007317 0.066512 0.069578 -0.049246 -0.028076 -0.003822 0.008777 -0.021352 -0.056176 -0.002218 0.058394 10.868987 10.089765 4.829084 0.821748 11.442998 -2.304537 11.074199 0.002268 57 C 2.473087 4.090903 9.338395 0.543383 23.743791 0.26746133E+03 0.56325826E+04 7.553100 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8.545331 8.788217 2.812445 0.196167 10.849877 -1.148327 5.997899 0.063037 139 O -2.499160 8.302227 2.563398 -0.476735 25.198419 0.42084825E+03 0.95051148E+04 6.632500 6.245358 0.849759 2.315423 0.999553 26.887340 68.245815 0.780286 0.347552 -1.149589 0.006429 0.021296 -0.014795 0.026716 0.049194 -0.077752 0.051696 -0.061725 -0.106409 -0.131132 0.053846 0.077286 6.684259 6.975346 1.534797 0.544169 6.169615 1.121449 6.907818 0.006722 140 O 7.193741 5.824780 2.793256 -0.552148 39.925242 0.62749655E+03 0.15704223E+05 9.420132 7.749701 0.244714 2.093435 0.998403 29.362301 79.164534 0.681885 0.358913 -1.137231 -0.033201 0.014327 -0.022875 0.042789 0.004500 0.021514 -0.028611 -0.084987 -0.024194 -0.052885 -0.006093 0.058978 11.236139 10.039147 -2.315112 5.404904 8.437037 -3.837642 15.232232 0.026909 141 O 0.374570 8.469734 6.184992 -0.433654 26.873554 0.40664013E+03 0.91266101E+04 7.089246 6.245739 0.837169 2.347453 0.997982 25.766405 65.685564 0.758609 0.359740 -1.137115 0.008241 0.000692 0.014748 0.016909 -0.048092 0.025107 0.053045 0.068080 0.026383 -0.096115 0.041337 0.054778 7.665836 6.693987 0.040143 2.003706 4.739105 0.086622 11.564416 0.012290 142 O 1.761705 9.216676 7.771757 -0.517297 35.365281 0.58328302E+03 0.14369427E+05 8.648490 7.595410 0.113612 2.076500 0.995981 28.303300 76.332423 0.670335 0.370898 -1.125108 -0.018566 -0.031709 -0.029429 0.047077 0.017278 0.050314 0.032700 0.048674 0.008224 -0.051523 -0.024301 0.075824 9.657744 11.521750 3.602194 2.556903 9.196329 1.832677 8.255154 0.045802 143 O -2.368736 6.541662 6.646404 -0.557288 41.057873 0.59713723E+03 0.14781206E+05 9.575812 7.671290 0.280477 2.123659 0.996657 28.582101 76.994309 0.669540 0.369568 -1.127347 0.009919 -0.001253 -0.009587 0.013852 0.001576 -0.018871 -0.055693 -0.020252 -0.197694 -0.091793 0.023529 0.068263 11.399440 18.775977 -4.329302 0.794062 6.964486 0.582811 8.457858 0.033572 144 O -0.592973 5.457889 5.951744 -0.511188 34.348342 0.49444110E+03 0.11706695E+05 8.532814 6.932479 0.308546 2.146465 0.997697 27.583122 73.313584 0.709729 0.364497 -1.128194 -0.012275 0.017828 0.004535 0.022115 -0.000434 -0.037162 -0.000528 -0.029214 0.055606 -0.045464 0.005346 0.040118 9.734710 8.596331 -1.623763 -0.801063 6.672747 2.565452 13.935050 0.008030 145 O -0.251064 3.900506 11.832518 -0.603602 43.397499 0.69991808E+03 0.18012635E+05 9.903569 8.317510 0.099579 2.049796 0.996241 29.664388 81.265674 0.642104 0.370656 -1.127424 0.002139 0.014420 -0.001653 0.014672 -0.023621 0.087198 0.040757 -0.024435 -0.068217 -0.115108 0.037005 0.078103 11.580811 12.079782 -4.801720 -0.595551 15.584698 -1.835964 7.077953 0.005054 146 O -1.766383 5.395051 12.351765 -0.508560 32.755540 0.47926437E+03 0.11215946E+05 8.176169 6.774678 0.439932 2.198262 0.997790 26.989586 70.427017 0.728806 0.359115 -1.136771 0.016096 -0.009717 0.004682 0.019376 0.011583 -0.016327 0.029320 0.056884 0.063995 -0.054977 0.015498 0.039479 9.662496 13.039555 0.328780 -4.758812 7.079364 -1.452169 8.868568 0.058885 147 O 1.108660 6.811402 12.905543 -0.454395 29.397570 0.40329251E+03 0.90310434E+04 7.596857 6.219700 0.789023 2.337384 0.996938 25.703442 65.409729 0.760394 0.359708 -1.137360 0.003264 0.012028 -0.013611 0.018455 -0.043936 -0.054418 -0.058901 -0.018649 -0.078829 -0.108819 0.045209 0.063610 8.761474 5.888926 1.097446 -1.337958 8.680592 -4.883553 11.714904 0.011211 148 O 2.000901 8.418926 11.646513 -0.540331 35.644996 0.54128874E+03 0.13056788E+05 8.595006 7.207243 0.214232 2.099182 0.998158 28.207429 74.689829 0.705599 0.359866 -1.136352 -0.020348 -0.039081 0.017224 0.047308 0.028372 -0.052173 -0.033157 -0.003626 -0.061275 -0.061622 -0.014955 0.076578 10.162526 9.422625 4.919414 -1.436744 13.924759 -2.716341 7.140193 0.042281 149 O 6.850411 2.009537 13.799979 -0.505669 30.787374 0.49989835E+03 0.11802652E+05 7.820208 6.909005 0.407421 2.183865 0.998117 27.097568 70.627914 0.724482 0.358080 -1.139530 -0.034141 -0.002371 0.002599 0.034322 -0.007769 0.027354 0.014664 0.008357 0.108019 -0.037752 -0.011857 0.049609 8.878423 9.831966 2.341154 3.910901 7.596095 1.867991 9.207207 0.074431 150 O 6.499529 3.063993 11.933571 -0.503953 29.538549 0.50821461E+03 0.12065078E+05 7.610603 7.011381 0.455062 2.203118 0.997927 27.119121 71.195662 0.711266 0.362736 -1.134304 -0.009800 -0.014501 -0.002493 0.017678 0.013846 -0.023465 -0.020388 -0.042459 -0.025895 -0.036725 -0.007191 0.043916 8.545316 8.788202 2.812441 0.196170 10.849856 -1.148322 5.997889 0.063036 151 O 6.240993 3.173192 18.621709 -0.476736 25.198474 0.42084945E+03 0.95051493E+04 6.632514 6.245371 0.849759 2.315423 0.999553 26.887347 68.245880 0.780284 0.347553 -1.149589 -0.006429 -0.021296 0.014795 0.026716 0.049194 -0.077753 0.051696 -0.061725 -0.106410 -0.131132 0.053846 0.077286 6.684274 6.975361 1.534801 0.544171 6.169626 1.121451 6.907834 0.006717 152 O -3.451908 5.650639 18.391851 -0.552148 39.925136 0.62749464E+03 0.15704164E+05 9.420119 7.749691 0.244729 2.093440 0.998403 29.362245 79.164356 0.681885 0.358914 -1.137230 0.033201 -0.014328 0.022877 0.042790 0.004500 0.021516 -0.028610 -0.084986 -0.024194 -0.052886 -0.006091 0.058977 11.236120 10.039132 -2.315108 5.404893 8.437027 -3.837635 15.232203 0.026905 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.993454 The total net atomic charge of the unit cell is 0.000006 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= 334664 The rms potential error without charges in kcal/mol is= 5.83353 The rms potential error with partial charges in kcal/mol is= 0.50903 The RRMSE value at monopole order= 0.08726 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.51036 The RRMSE value at monopole order with cloud penetration is= 0.08749 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.26143 The RRMSE value at dipole order= 0.04482 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.26065 The RRMSE value at dipole order with cloud penetration= 0.04468 ****************************************************** 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.