174 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.882900 0.000000 0.000000 }, { -5.614740 12.995429 0.000000 }, { -2.732012 -6.386517 17.342488 }] Cu 4.502413 5.382803 16.786661 0.769294 Cu 1.359507 3.895166 7.881294 0.775902 Cu 0.033735 1.226109 0.555827 0.769221 Cu 3.176641 2.713746 9.461194 0.775863 H 5.972491 8.918042 0.090181 0.293579 H 6.098716 1.401584 9.935511 0.292554 H 4.834619 -0.549509 14.319692 0.114829 H 6.290103 0.107822 14.383860 0.115537 H 6.019713 4.425370 14.456698 0.174832 H 6.854533 3.102239 14.121988 0.159004 H 5.563423 3.474185 13.253129 0.168706 H 2.332045 0.094361 16.844759 0.159911 H 3.456990 -0.820955 16.168402 0.171212 H 6.406650 6.137738 0.303494 0.167522 H 2.060684 1.471908 11.985393 0.173717 H 2.517147 0.670677 13.293017 0.155555 H 2.704563 2.258251 13.220179 0.167213 H 8.164712 0.817399 11.246603 0.163413 H 7.952819 0.261617 12.731120 0.167106 H 7.654340 -0.681466 11.473790 0.171380 H -0.640505 6.396090 10.802636 0.115045 H 3.585518 7.375007 7.008099 0.122168 H -1.476127 7.541872 12.663485 0.133215 H 4.953128 9.215468 6.650844 0.133189 H 1.444301 5.910074 14.959630 0.140076 H -4.916695 7.344706 8.565455 0.131699 H 2.286288 4.801911 13.088376 0.121242 H 6.573620 5.514975 8.974738 0.115025 H -4.335090 5.187137 15.405332 0.116081 H 0.315895 0.089259 4.800401 0.122001 H -2.173082 5.465389 14.617983 0.128011 H 0.197685 -0.972758 6.883233 0.132253 H 3.710908 -4.007848 16.610635 0.129134 H 7.480594 8.412428 5.041461 0.127201 H 4.277849 2.088832 0.072838 0.113545 H 7.573559 9.475877 2.979439 0.113794 H -1.436343 -2.309130 17.252307 0.293584 H -1.562568 5.207328 7.406977 0.292550 H -0.298471 7.158421 3.022796 0.114830 H -1.753955 6.501090 2.958628 0.115538 H -1.483565 2.183542 2.885790 0.174834 H -2.318385 3.506673 3.220500 0.159006 H -1.027275 3.134727 4.089359 0.168707 H 2.204103 6.514551 0.497729 0.159915 H 1.079158 7.429867 1.174086 0.171215 H -1.870502 0.471174 17.038994 0.167529 H 2.475464 5.137004 5.357095 0.173717 H 2.019001 5.938235 4.049471 0.155554 H 1.831585 4.350661 4.122309 0.167214 H -3.628564 5.791513 6.095885 0.163412 H -3.416671 6.347295 4.611368 0.167105 H -3.118192 7.290378 5.868698 0.171378 H 5.176653 0.212822 6.539852 0.115047 H 0.950630 -0.766095 10.334389 0.122170 H 6.012275 -0.932960 4.679003 0.133214 H -0.416980 -2.606556 10.691644 0.133190 H 3.091847 0.698838 2.382858 0.140075 H 9.452843 -0.735794 8.777033 0.131699 H 2.249860 1.807001 4.254112 0.121242 H -2.037472 1.093937 8.367750 0.115023 H 8.871238 1.421775 1.937156 0.116082 H 4.220253 6.519653 12.542087 0.122001 H 6.709230 1.143523 2.724505 0.128010 H 4.338463 7.581670 10.459255 0.132254 H 0.825240 10.616760 0.731853 0.129135 H -2.944446 -1.803516 12.301027 0.127202 H 0.258299 4.520080 17.269650 0.113544 H -3.037411 -2.866965 14.363049 0.113797 C 5.097542 2.716665 15.094902 0.226169 C 4.821935 1.342060 15.143461 -0.136991 C 3.950614 1.167501 16.192681 0.193209 C 4.082824 1.238813 12.113728 0.226745 C 5.218986 0.693770 12.739792 -0.133912 C 6.199988 0.714967 11.789423 0.199155 C 5.339713 0.289745 14.179218 -0.202539 C 5.957404 3.497478 14.149736 -0.510152 C 3.296225 -0.058858 16.763249 -0.509584 C 2.725423 1.425829 12.703372 -0.515292 C 7.613986 0.237530 11.811969 -0.512143 C 0.890944 5.475104 11.775549 -0.030394 C 4.943419 6.244972 8.008761 -0.036563 C -0.219188 6.297553 11.648949 -0.087198 C 4.479629 7.363419 7.328935 -0.074458 C -0.717486 6.976488 12.751931 -0.223791 C 5.285369 8.454294 7.112154 -0.214265 C -0.101810 6.824473 13.972843 0.270951 C 6.581484 8.428640 7.569996 0.279239 C 1.022421 6.009910 14.113317 -0.197707 C -5.813792 7.347903 8.253290 -0.223435 C 1.514802 5.348485 13.005132 -0.078569 C 6.243370 6.259077 8.485679 -0.089271 C 1.169842 -6.071795 16.466692 -0.046464 C -5.312523 11.381579 3.676607 -0.036351 C -3.845492 5.965798 15.644658 -0.070189 C 0.282548 -0.859096 4.848960 -0.075112 C -2.564426 6.127177 15.174677 -0.237999 C 0.216813 -1.486655 6.083745 -0.201495 C 3.765919 -5.733510 15.516324 0.285555 C -5.438489 10.130292 6.135772 0.274386 C 3.209001 -4.775519 16.362637 -0.221829 C -5.393617 9.360760 4.989434 -0.234934 C 1.923863 -4.946633 16.834353 -0.089612 C -5.334487 9.995589 3.773725 -0.082467 C 1.376686 4.697552 10.594526 0.575478 C 4.034197 5.077735 8.274101 0.577733 C -5.326355 12.033118 2.330830 0.576442 C -0.248805 -6.212670 16.891583 0.579097 C -0.561394 3.892247 2.247586 0.226169 C -0.285787 5.266852 2.199027 -0.136990 C 0.585534 5.441411 1.149807 0.193210 C 0.453324 5.370099 5.228760 0.226745 C -0.682838 5.915142 4.602696 -0.133912 C -1.663840 5.893945 5.553065 0.199155 C -0.803565 6.319167 3.163270 -0.202539 C -1.421256 3.111434 3.192752 -0.510152 C 1.239923 6.667770 0.579239 -0.509586 C 1.810725 5.183083 4.639116 -0.515292 C -3.077838 6.371382 5.530519 -0.512142 C 3.645204 1.133808 5.566939 -0.030394 C -0.407271 0.363940 9.333727 -0.036563 C 4.755336 0.311359 5.693539 -0.087196 C 0.056519 -0.754507 10.013553 -0.074458 C 5.253634 -0.367576 4.590557 -0.223791 C -0.749221 -1.845382 10.230334 -0.214267 C 4.637958 -0.215561 3.369645 0.270950 C -2.045336 -1.819728 9.772492 0.279239 C 3.513727 0.599002 3.229171 -0.197705 C -2.532960 -0.738991 9.089198 -0.223435 C 3.021346 1.260427 4.337356 -0.078570 C -1.707222 0.349835 8.856809 -0.089272 C 8.981046 -0.314722 0.875796 -0.046463 C 9.848671 -4.772667 13.665881 -0.036350 C 8.381640 0.643114 1.697830 -0.070188 C 4.253600 7.468008 12.493528 -0.075113 C 7.100574 0.481735 2.167811 -0.237998 C 4.319335 8.095567 11.258743 -0.201494 C 6.384969 -0.653007 1.826164 0.285555 C 9.974637 -3.521380 11.206716 0.274386 C 1.327147 11.384431 0.979851 -0.221829 C 9.929765 -2.751848 12.353054 -0.234935 C 2.612285 11.555545 0.508135 -0.089612 C 9.870635 -3.386677 13.568763 -0.082466 C 3.159462 1.911360 6.747962 0.575478 C 0.501951 1.531177 9.068387 0.577732 C 9.862503 -5.424206 15.011658 0.576442 C 10.399693 -0.173847 0.450905 0.579097 N 4.438028 3.348655 16.071284 -0.232517 N 3.752606 2.381483 16.732032 -0.187844 N 4.352212 1.598555 10.861600 -0.229509 N 5.656847 1.269936 10.684707 -0.194067 N 0.098120 3.260257 1.271204 -0.232506 N 0.783542 4.227429 0.610456 -0.187846 N 0.183936 5.010357 6.480888 -0.229514 N -1.120699 5.338976 6.657781 -0.194065 O 0.787074 4.848727 9.495879 -0.526833 O 2.894363 5.138860 7.734056 -0.535603 O 4.450442 4.151852 9.020348 -0.522108 O 2.365943 3.922523 10.789976 -0.526167 O -6.450623 5.714088 16.578725 -0.519477 O 7.506131 11.253526 1.328261 -0.541321 O 1.966917 1.144393 0.184871 -0.540328 O 0.301185 0.301705 2.282618 -0.510114 O 5.054186 -5.494911 15.101318 -0.229930 O -5.451348 9.527816 7.401254 -0.250534 O 3.749074 1.760185 7.846609 -0.526831 O 1.641785 1.470052 9.608432 -0.535601 O 0.085706 2.457060 8.322140 -0.522109 O 2.170205 2.686389 6.552512 -0.526168 O 10.986771 0.894824 0.763763 -0.519464 O -2.969983 -4.644614 16.014227 -0.541308 O 2.569231 5.464519 17.157617 -0.540340 O 4.234963 6.307207 15.059870 -0.510126 O -0.518038 12.103823 2.241170 -0.229930 O 9.987496 -2.918904 9.941234 -0.250533 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 4.502413 5.382803 16.786661 0.769294 72.258188 0.12181702E+04 0.34525422E+05 14.840332 11.983533 1.179113 2.278499 0.994234 42.575373 106.689370 0.488857 0.442072 -1.125177 0.002775 -0.079985 -0.030796 0.085754 -0.007746 -0.010567 -0.119616 0.285366 0.195668 -0.225027 0.105397 0.119631 18.435358 19.964843 0.389150 0.748517 15.682939 -1.203351 19.658291 0.001297 2 Cu 1.359507 3.895166 7.881294 0.775902 72.671770 0.12168621E+04 0.34462402E+05 14.854234 11.941985 1.176761 2.281476 0.994117 42.372215 105.972687 0.492106 0.439484 -1.127376 -0.050948 0.039189 -0.051517 0.082374 0.102572 -0.133947 0.095661 -0.057950 -0.027291 -0.226562 0.109085 0.117477 18.527300 15.065093 1.957608 -0.356399 19.599367 1.853426 20.917440 0.000223 3 Cu 0.033735 1.226109 0.555827 0.769221 72.261019 0.12182246E+04 0.34527536E+05 14.841116 11.984134 1.178901 2.278420 0.994234 42.576170 106.694170 0.488822 0.442097 -1.125156 -0.002775 0.079997 0.030800 0.085766 -0.007744 -0.010566 -0.119661 0.285479 0.195745 -0.225114 0.105440 0.119674 18.436372 19.965941 0.389176 0.748575 15.683787 -1.203413 19.659387 -0.001237 4 Cu 3.176641 2.713746 9.461194 0.775863 72.673628 0.12168972E+04 0.34463754E+05 14.854696 11.942331 1.176652 2.281435 0.994117 42.372657 105.975434 0.492087 0.439497 -1.127364 0.050950 -0.039192 0.051521 0.082379 0.102593 -0.133975 0.095684 -0.057958 -0.027309 -0.226610 0.109109 0.117501 18.527908 15.065557 1.957684 -0.356409 19.600015 1.853503 20.918150 -0.000245 5 H 5.972491 8.918042 0.090181 0.293579 0.719071 0.45636302E+01 0.39095113E+02 1.373597 1.290122 -1.055586 2.499353 0.999619 2.488231 6.594210 0.522771 1.367673 -0.694414 -0.027344 0.007848 0.038821 0.048129 0.005140 -0.023186 0.000750 -0.015647 0.008431 -0.027765 0.006566 0.021199 1.402937 1.333799 -0.083665 -0.322870 1.262872 0.161466 1.612141 -0.000001 6 H 6.098716 1.401584 9.935511 0.292554 0.711186 0.44830492E+01 0.38013761E+02 1.333066 1.255567 -1.028126 2.512118 0.999680 2.424703 6.273472 0.547774 1.318675 -0.704839 0.023339 0.007806 -0.041791 0.048499 -0.009143 -0.010374 -0.011971 0.030324 0.031362 -0.028368 0.007639 0.020728 1.356859 1.296343 -0.009168 -0.241057 1.099552 -0.105399 1.674682 0.000005 7 H 4.834619 -0.549509 14.319692 0.114829 1.174479 0.90340640E+01 0.89950036E+02 1.735903 1.673441 -0.770594 2.495072 0.999103 3.390158 9.063151 0.529199 1.162436 -0.738089 -0.017586 -0.019812 -0.001364 0.026527 0.004782 0.000129 0.003930 -0.009456 -0.008604 -0.006131 -0.003152 0.009283 1.758422 1.583898 0.288619 -0.109867 2.144400 -0.144444 1.546968 0.000005 8 H 6.290103 0.107822 14.383860 0.115537 1.174714 0.90395295E+01 0.89832056E+02 1.724089 1.664913 -0.743173 2.509116 0.999299 3.351267 8.890324 0.535984 1.149923 -0.741621 0.026203 0.000885 0.005190 0.026727 -0.002213 0.005259 -0.000523 0.008631 0.003591 -0.005581 -0.002610 0.008191 1.744323 2.161358 -0.269242 0.110708 1.525146 -0.043560 1.546466 0.000006 9 H 6.019713 4.425370 14.456698 0.174832 1.082287 0.76787654E+01 0.74849095E+02 1.762751 1.629611 -1.385914 2.238886 0.996326 3.472386 9.785781 0.484511 1.296904 -0.704367 -0.002491 0.018545 0.008712 0.020641 0.004231 -0.003745 -0.002321 -0.008549 -0.004304 -0.006802 -0.001335 0.008137 1.839696 1.472941 0.137590 0.066528 2.474021 0.399464 1.572125 -0.000001 10 H 6.854533 3.102239 14.121988 0.159004 1.004962 0.74418312E+01 0.70513280E+02 1.564268 1.520111 -0.747581 2.527853 0.999945 3.072999 7.985508 0.555154 1.164399 -0.738587 0.009849 -0.006446 0.004855 0.012732 -0.002872 -0.000278 -0.004525 0.001518 -0.011049 -0.006749 0.001055 0.005694 1.571437 1.952484 -0.234207 -0.020676 1.474810 0.068594 1.287016 0.000000 11 H 5.563423 3.474185 13.253129 0.168706 0.987897 0.72747405E+01 0.69605300E+02 1.639968 1.575475 -0.897149 2.467361 0.999534 3.236637 8.888612 0.500316 1.279490 -0.710344 -0.012119 0.002911 -0.014249 0.018931 0.001424 0.004430 -0.004003 0.009529 0.018510 -0.009525 0.000193 0.009332 1.672355 1.462798 0.042350 0.342553 1.437434 0.102774 2.116835 -0.000000 12 H 2.332045 0.094361 16.844759 0.159911 0.991463 0.71551760E+01 0.66891216E+02 1.517021 1.461314 -0.929550 2.438627 0.999592 3.082377 7.862343 0.585409 1.119175 -0.748652 -0.010153 0.006597 -0.003101 0.012499 -0.002278 0.002314 -0.000955 -0.003048 -0.012501 -0.005111 -0.000129 0.005240 1.529425 2.021774 0.000767 -0.147402 1.313872 -0.025611 1.252628 0.000003 13 H 3.456990 -0.820955 16.168402 0.171212 0.992656 0.71533298E+01 0.67277654E+02 1.560281 1.494984 -0.957685 2.439744 0.999326 3.087598 8.057928 0.555837 1.171645 -0.735637 0.005644 -0.008379 -0.010924 0.014880 0.000906 -0.002211 0.000433 -0.003743 -0.000832 -0.003510 0.001288 0.002222 1.583555 1.282427 -0.036650 -0.106084 1.935291 0.288831 1.532947 0.000004 14 H 6.406650 6.137738 0.303494 0.167522 0.981218 0.70107196E+01 0.64641318E+02 1.463531 1.413674 -0.860590 2.479001 0.999785 2.916619 7.180854 0.621429 1.068974 -0.763923 0.010150 0.000912 0.010764 0.014823 0.001197 0.004869 0.000850 0.000846 0.000807 -0.004606 -0.000889 0.005495 1.476043 1.280795 -0.045287 0.217203 1.338928 -0.210742 1.808406 0.000006 15 H 2.060684 1.471908 11.985393 0.173717 1.085369 0.77547011E+01 0.75613009E+02 1.756172 1.630734 -1.247855 2.301823 0.997273 3.417380 9.564983 0.488475 1.285975 -0.707375 -0.010427 0.003359 -0.018326 0.021351 -0.003279 0.000237 0.000229 0.012481 -0.005937 -0.006079 -0.001963 0.008042 1.828215 1.949908 0.006672 0.618441 1.427805 -0.013666 2.106932 0.000002 16 H 2.517147 0.670677 13.293017 0.155555 1.030681 0.76224592E+01 0.72666474E+02 1.589629 1.537359 -0.830753 2.486092 0.999691 3.115513 8.123394 0.552561 1.162751 -0.738774 0.000751 -0.012918 0.005440 0.014037 -0.003488 -0.002642 -0.005703 -0.002207 -0.012542 -0.008924 0.001960 0.006964 1.598627 1.387677 0.140904 -0.053662 1.739556 -0.381044 1.668648 0.000004 17 H 2.704563 2.258251 13.220179 0.167213 1.011065 0.76135277E+01 0.74096316E+02 1.697481 1.636025 -1.050597 2.395334 0.997826 3.398444 9.587283 0.477387 1.318333 -0.701096 0.001466 0.017933 0.003403 0.018312 0.003370 -0.003841 0.007541 -0.006164 -0.014718 -0.011205 0.001557 0.009648 1.728027 1.409554 -0.068539 0.039423 2.064674 0.422969 1.709852 -0.000000 18 H 8.164712 0.817399 11.246603 0.163413 1.073712 0.79949874E+01 0.76989349E+02 1.624255 1.566111 -0.929389 2.445993 0.999436 3.117810 8.120994 0.552885 1.150426 -0.742122 0.003443 0.011613 -0.007647 0.014324 0.001331 0.002737 -0.005503 -0.001913 -0.001963 -0.006716 0.000719 0.005997 1.636266 1.799574 0.177976 -0.336608 1.537842 -0.225113 1.571383 0.000002 19 H 7.952819 0.261617 12.731120 0.167106 1.033601 0.77128225E+01 0.73631681E+02 1.585447 1.540565 -0.907948 2.458768 0.999546 3.075432 7.984377 0.556002 1.153927 -0.741320 0.000856 0.001852 0.014532 0.014675 -0.001319 0.002258 0.001252 0.006342 0.006484 -0.004940 0.000555 0.004384 1.589294 1.528663 -0.103496 0.211552 1.327585 0.012586 1.911634 0.000004 20 H 7.654340 -0.681466 11.473790 0.171380 1.094938 0.81223686E+01 0.79153734E+02 1.706522 1.625442 -0.851856 2.493059 0.999653 3.156819 8.489809 0.515259 1.219808 -0.725533 -0.005536 -0.017147 -0.005869 0.018951 0.002944 0.001071 0.004875 -0.007369 -0.008255 -0.005139 -0.003178 0.008317 1.752744 1.558806 -0.343819 -0.100661 2.260754 0.284143 1.438672 0.000003 21 H -0.640505 6.396090 10.802636 0.115045 1.187829 0.86518650E+01 0.84894609E+02 1.715972 1.615809 -1.015980 2.391796 0.997985 3.305088 8.662918 0.551613 1.131622 -0.745899 -0.018266 0.006784 -0.037068 0.041878 -0.011629 0.009337 -0.002185 0.009421 0.016529 -0.015935 -0.001072 0.017007 1.750653 1.575400 -0.110797 0.292725 1.405872 0.027942 2.270686 -0.000001 22 H 3.585518 7.375007 7.008099 0.122168 1.086049 0.78586783E+01 0.75525983E+02 1.643601 1.562016 -0.832437 2.486380 0.999429 3.187923 8.358039 0.547402 1.164267 -0.738203 -0.041148 0.002545 -0.013939 0.043520 -0.003716 0.010439 -0.007266 0.012349 -0.023491 -0.014894 -0.002214 0.017107 1.668791 2.097101 0.200135 0.280919 1.476869 0.016394 1.432404 -0.000001 23 H -1.476127 7.541872 12.663485 0.133215 1.149837 0.84239814E+01 0.82170298E+02 1.694963 1.607626 -0.941018 2.441149 0.998427 3.194997 8.370036 0.545789 1.150493 -0.742265 -0.028130 0.022376 -0.008337 0.036898 -0.014927 0.007895 0.002858 0.005289 0.016603 -0.020035 0.005301 0.014734 1.726252 1.974685 -0.474765 -0.014362 1.697794 -0.018327 1.506278 0.000003 24 H 4.953128 9.215468 6.650844 0.133189 1.168258 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1.794355 1.701175 -0.994453 2.402969 0.998084 3.438921 9.441389 0.501154 1.223753 -0.723091 -0.014192 0.026971 0.027483 0.041038 0.002538 -0.004338 0.013880 -0.010243 -0.012467 -0.015496 -0.001028 0.016524 1.836197 1.847002 -0.240490 -0.319578 1.854901 0.342814 1.806688 0.000004 36 H 7.573559 9.475877 2.979439 0.113794 1.136506 0.83283831E+01 0.81347075E+02 1.695337 1.607692 -1.027328 2.386061 0.997943 3.346533 8.894029 0.538826 1.163794 -0.737035 0.002792 -0.022443 -0.032938 0.039955 -0.000005 -0.002167 0.007180 -0.024686 0.010078 -0.014323 -0.000788 0.015111 1.720650 1.318260 -0.026876 0.000758 1.661528 0.266291 2.182163 -0.000000 37 H -1.436343 -2.309130 17.252307 0.293584 0.719069 0.45636098E+01 0.39094876E+02 1.373590 1.290116 -1.055586 2.499353 0.999619 2.488225 6.594179 0.522775 1.367666 -0.694415 0.027344 -0.007848 -0.038821 0.048129 0.005140 -0.023186 0.000750 -0.015647 0.008431 -0.027765 0.006566 0.021199 1.402930 1.333792 -0.083665 -0.322867 1.262866 0.161464 1.612131 0.000004 38 H -1.562568 5.207328 7.406977 0.292550 0.711189 0.44830754E+01 0.38014058E+02 1.333073 1.255574 -1.028127 2.512118 0.999680 2.424709 6.273504 0.547770 1.318682 -0.704838 -0.023339 -0.007806 0.041791 0.048499 -0.009144 -0.010374 -0.011971 0.030324 0.031362 -0.028368 0.007639 0.020728 1.356867 1.296351 -0.009168 -0.241059 1.099557 -0.105400 1.674693 0.000000 39 H -0.298471 7.158421 3.022796 0.114830 1.174477 0.90340475E+01 0.89949837E+02 1.735902 1.673440 -0.770590 2.495074 0.999103 3.390156 9.063146 0.529199 1.162437 -0.738089 0.017586 0.019812 0.001364 0.026527 0.004781 0.000129 0.003930 -0.009456 -0.008604 -0.006131 -0.003152 0.009282 1.758421 1.583897 0.288619 -0.109866 2.144398 -0.144444 1.546967 0.000001 40 H -1.753955 6.501090 2.958628 0.115538 1.174709 0.90394861E+01 0.89831525E+02 1.724086 1.664910 -0.743170 2.509118 0.999299 3.351260 8.890303 0.535984 1.149924 -0.741621 -0.026203 -0.000885 -0.005190 0.026727 -0.002213 0.005259 -0.000522 0.008631 0.003591 -0.005581 -0.002610 0.008191 1.744320 2.161353 -0.269241 0.110707 1.525143 -0.043560 1.546463 0.000003 41 H -1.483565 2.183542 2.885790 0.174834 1.082280 0.76787087E+01 0.74848399E+02 1.762743 1.629605 -1.385913 2.238888 0.996326 3.472373 9.785733 0.484512 1.296903 -0.704367 0.002491 -0.018545 -0.008712 0.020641 0.004231 -0.003745 -0.002321 -0.008549 -0.004304 -0.006802 -0.001335 0.008137 1.839688 1.472935 0.137588 0.066528 2.474008 0.399461 1.572119 0.000002 42 H -2.318385 3.506673 3.220500 0.159006 1.004957 0.74417869E+01 0.70512743E+02 1.564261 1.520105 -0.747576 2.527856 0.999945 3.072992 7.985478 0.555156 1.164397 -0.738588 -0.009849 0.006446 -0.004854 0.012732 -0.002872 -0.000278 -0.004525 0.001518 -0.011049 -0.006749 0.001055 0.005694 1.571430 1.952475 -0.234206 -0.020675 1.474804 0.068593 1.287012 0.000005 43 H -1.027275 3.134727 4.089359 0.168707 0.987896 0.72747342E+01 0.69605232E+02 1.639967 1.575475 -0.897150 2.467361 0.999534 3.236636 8.888612 0.500316 1.279491 -0.710344 0.012119 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-0.860575 2.479009 0.999785 2.916596 7.180758 0.621438 1.068966 -0.763925 -0.010150 -0.000912 -0.010764 0.014823 0.001197 0.004869 0.000850 0.000846 0.000808 -0.004606 -0.000889 0.005495 1.476019 1.280777 -0.045285 0.217197 1.338908 -0.210736 1.808374 0.000006 47 H 2.475464 5.137004 5.357095 0.173717 1.085369 0.77547072E+01 0.75613118E+02 1.756176 1.630738 -1.247854 2.301824 0.997273 3.417383 9.565009 0.488473 1.285980 -0.707374 0.010427 -0.003359 0.018326 0.021350 -0.003279 0.000237 0.000229 0.012481 -0.005937 -0.006079 -0.001963 0.008042 1.828220 1.949914 0.006672 0.618443 1.427808 -0.013666 2.106937 0.000001 48 H 2.019001 5.938235 4.049471 0.155554 1.030679 0.76224419E+01 0.72666280E+02 1.589629 1.537359 -0.830749 2.486095 0.999691 3.115510 8.123389 0.552560 1.162754 -0.738773 -0.000751 0.012919 -0.005440 0.014037 -0.003488 -0.002642 -0.005703 -0.002207 -0.012543 -0.008924 0.001960 0.006964 1.598626 1.387677 0.140904 -0.053662 1.739555 -0.381044 1.668647 0.000002 49 H 1.831585 4.350661 4.122309 0.167214 1.011067 0.76135413E+01 0.74096485E+02 1.697483 1.636026 -1.050599 2.395333 0.997826 3.398447 9.587295 0.477387 1.318333 -0.701096 -0.001465 -0.017933 -0.003403 0.018312 0.003370 -0.003841 0.007541 -0.006164 -0.014719 -0.011205 0.001557 0.009648 1.728029 1.409555 -0.068539 0.039423 2.064677 0.422970 1.709854 0.000002 50 H -3.628564 5.791513 6.095885 0.163412 1.073715 0.79950147E+01 0.76989692E+02 1.624260 1.566115 -0.929390 2.445992 0.999436 3.117814 8.121014 0.552883 1.150428 -0.742121 -0.003443 -0.011613 0.007647 0.014324 0.001331 0.002737 -0.005504 -0.001913 -0.001962 -0.006716 0.000719 0.005997 1.636271 1.799579 0.177977 -0.336609 1.537846 -0.225114 1.571387 0.000003 51 H -3.416671 6.347295 4.611368 0.167105 1.033605 0.77128550E+01 0.73632102E+02 1.585454 1.540572 -0.907948 2.458768 0.999546 3.075436 7.984405 0.555999 1.153931 -0.741319 -0.000856 -0.001852 -0.014532 0.014675 -0.001319 0.002258 0.001252 0.006342 0.006484 -0.004940 0.000555 0.004384 1.589301 1.528670 -0.103497 0.211554 1.327590 0.012586 1.911644 0.000003 52 H -3.118192 7.290378 5.868698 0.171378 1.094940 0.81223903E+01 0.79154017E+02 1.706526 1.625446 -0.851857 2.493059 0.999653 3.156823 8.489830 0.515258 1.219811 -0.725533 0.005536 0.017147 0.005870 0.018951 0.002944 0.001071 0.004875 -0.007369 -0.008255 -0.005139 -0.003177 0.008317 1.752749 1.558810 -0.343821 -0.100662 2.260761 0.284145 1.438675 -0.000000 53 H 5.176653 0.212822 6.539852 0.115047 1.187823 0.86518175E+01 0.84894022E+02 1.715967 1.615804 -1.015974 2.391800 0.997985 3.305078 8.662884 0.551614 1.131622 -0.745899 0.018266 -0.006784 0.037068 0.041877 -0.011629 0.009337 -0.002185 0.009421 0.016529 -0.015935 -0.001072 0.017007 1.750647 1.575395 -0.110796 0.292724 1.405868 0.027942 2.270678 0.000005 54 H 0.950630 -0.766095 10.334389 0.122170 1.086040 0.78585977E+01 0.75524982E+02 1.643589 1.562005 -0.832430 2.486384 0.999429 3.187908 8.357975 0.547406 1.164263 -0.738204 0.041149 -0.002544 0.013939 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9.271943 7.527682 0.127214 2.078057 0.997937 28.094930 74.969311 0.685908 0.363277 -1.134267 -0.008130 0.006255 -0.014631 0.017868 -0.007698 0.004143 0.057494 0.080746 0.040004 -0.082447 0.034348 0.048098 10.884107 15.199332 4.875743 3.092898 9.380502 0.724751 8.072486 -0.000019 167 O 0.085706 2.457060 8.322140 -0.522109 34.451248 0.52178945E+03 0.12461635E+05 8.418900 7.058343 0.339558 2.147992 0.999282 27.587475 72.497289 0.716283 0.358048 -1.138694 0.027800 -0.005994 0.010565 0.030338 -0.017593 -0.026858 -0.005973 -0.100633 0.082267 -0.074429 0.034482 0.039947 9.569502 7.141205 1.870268 -0.180250 13.408931 -3.811032 8.158370 0.000030 168 O 2.170205 2.686389 6.552512 -0.526168 37.692049 0.58889866E+03 0.14489671E+05 8.989988 7.559945 0.208208 2.112482 0.997920 27.793619 74.024755 0.684006 0.363938 -1.134576 0.011109 -0.005876 0.014319 0.019052 -0.009117 -0.022502 -0.019302 -0.009106 -0.216100 -0.080284 0.033804 0.046480 10.250833 9.814774 -4.476229 -1.440658 11.517003 2.674878 9.420724 0.000029 169 O 10.986771 0.894824 0.763763 -0.519464 37.135976 0.54573548E+03 0.13208504E+05 8.975022 7.293442 0.180607 2.103096 0.998052 27.750437 73.923160 0.692342 0.365523 -1.130430 0.000499 -0.013128 -0.018199 0.022445 0.043845 0.035268 -0.028615 -0.026003 0.045525 -0.075930 0.036314 0.039616 10.600364 15.194522 5.038811 0.885072 9.990166 1.423819 6.616402 -0.000091 170 O -2.969983 -4.644614 16.014227 -0.541308 38.591660 0.56893736E+03 0.13899988E+05 9.160527 7.415667 0.225321 2.105172 0.998704 28.228857 75.300777 0.691654 0.362466 -1.133960 -0.012376 -0.021448 -0.005115 0.025285 0.001428 0.002540 0.045090 0.109497 0.064037 -0.084611 0.038911 0.045700 10.821429 6.168289 0.191687 1.684028 7.744641 1.365854 18.551356 -0.000091 171 O 2.569231 5.464519 17.157617 -0.540340 39.197055 0.60446149E+03 0.14987374E+05 9.268287 7.673737 0.186169 2.098467 0.997735 28.233961 75.775534 0.676196 0.365323 -1.132177 0.007273 0.026832 0.002459 0.027908 -0.060739 -0.007069 -0.003081 -0.004743 0.100779 -0.078050 0.033387 0.044663 10.750511 14.748615 -3.069104 -2.891045 8.693000 2.315435 8.809919 0.000096 172 O 4.234963 6.307207 15.059870 -0.510126 37.737569 0.59226047E+03 0.14594416E+05 9.021244 7.601273 0.161177 2.105847 0.996690 27.551595 73.456559 0.679424 0.365840 -1.132999 -0.006149 0.013885 0.013968 0.020633 0.001754 -0.004659 -0.027710 -0.002576 -0.175612 -0.066621 0.027359 0.039262 10.333526 6.744397 -0.270782 1.200474 13.625061 -3.709075 10.631121 0.000101 173 O -0.518038 12.103823 2.241170 -0.229930 28.826986 0.32564352E+03 0.69140054E+04 7.612765 5.549572 0.251863 2.200213 0.998596 22.878422 56.728640 0.813413 0.354656 -1.141155 0.074063 0.094445 0.067744 0.137820 -0.025543 -0.104307 0.049242 0.134318 0.051082 -0.101004 -0.054539 0.155542 9.779467 13.128748 -1.350187 -6.209108 5.385381 1.980726 10.824272 -0.000003 174 O 9.987496 -2.918904 9.941234 -0.250533 29.038755 0.34046552E+03 0.73120540E+04 7.655184 5.688565 0.222256 2.184033 0.998366 23.282395 58.126128 0.800159 0.356421 -1.139356 0.086448 0.040120 0.102633 0.140058 0.080666 -0.032318 -0.102735 -0.117802 0.045185 -0.111799 -0.055327 0.167126 9.670012 6.702946 3.763006 -2.600534 11.677371 -4.996794 10.629721 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000239 The total net atomic charge of the unit cell is -0.000002 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= 115191 The rms potential error without charges in kcal/mol is= 5.51392 The rms potential error with partial charges in kcal/mol is= 0.73811 The RRMSE value at monopole order= 0.13386 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.75378 The RRMSE value at monopole order with cloud penetration is= 0.13671 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.64412 The RRMSE value at dipole order= 0.11682 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.63570 The RRMSE value at dipole order with cloud penetration= 0.11529 ****************************************************** 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.