288 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.139900 0.000000 0.000000 }, { 9.069989 19.938136 0.000000 }, { 9.069954 0.000006 19.938152 }] Cu 25.163517 14.431424 5.506718 0.864529 Cu 27.120633 15.675563 4.262578 0.841558 Cu 25.163502 5.506718 14.431434 0.864557 Cu 27.120613 4.262579 15.675574 0.841574 Cu 20.186274 5.506715 5.506718 0.864319 Cu 18.229158 4.262575 4.262578 0.842431 Cu 20.186293 14.431427 14.431434 0.844583 Cu 18.229182 15.675567 15.675574 0.811222 H 22.665832 13.583853 2.119426 0.120950 H 21.646368 13.071442 0.115641 0.116246 H 15.723698 14.636591 18.089885 0.116891 H 7.638742 15.121082 0.183431 0.117599 H 32.004259 15.248691 16.652345 0.119327 H 29.705928 12.880040 14.375408 0.116456 H 30.649202 11.733598 18.065960 0.120928 H 12.400458 9.699908 17.140829 0.107559 H 11.417271 7.680175 16.636394 0.105699 H 26.790840 9.530433 14.522950 0.117166 H 27.870168 11.522253 14.867880 0.111607 H 22.665821 6.354289 17.818726 0.120746 H 21.646360 6.866700 19.822511 0.117048 H 15.723676 5.301551 1.848267 0.116696 H 25.778625 4.817060 19.754721 0.116653 H 13.864335 4.689451 3.285807 0.117648 H 11.566015 7.058102 5.562744 0.116158 H 12.509291 8.204544 1.872192 0.122234 H 12.400456 10.238234 2.797323 0.106059 H 11.417278 12.257967 3.301758 0.105595 H 8.650940 10.407709 5.415202 0.117119 H 9.730260 8.415889 5.070272 0.112298 H 22.665841 17.818714 6.354289 0.120745 H 21.646383 19.822497 6.866700 0.117048 H 15.723670 1.848267 5.301555 0.116697 H 25.778651 19.754707 4.817058 0.116626 H 13.864333 3.285806 4.689453 0.117643 H 11.566013 5.562742 7.058106 0.116160 H 12.509280 1.872193 8.204550 0.122230 H 12.400443 2.797324 10.238241 0.106055 H 11.417262 3.301759 12.257976 0.105595 H 8.650931 5.415201 10.407715 0.117123 H 9.730254 5.070271 8.415894 0.112295 H 22.665812 2.119428 13.583863 0.120948 H 21.646346 0.115645 13.071452 0.116245 H 15.723704 18.089875 14.636597 0.116889 H 7.638715 0.183435 15.121094 0.117610 H 32.004261 16.652336 15.248699 0.119327 H 29.705931 14.375400 12.880046 0.116454 H 30.649213 18.065949 11.733602 0.120946 H 12.400471 17.140818 9.699911 0.107560 H 11.417287 16.636383 7.680176 0.105702 H 26.790849 14.522941 9.530437 0.117162 H 27.870174 14.867871 11.522258 0.111616 H 4.544050 2.119426 6.354289 0.120703 H 5.563509 0.115643 6.866700 0.116625 H 11.486221 18.089872 5.301555 0.116584 H 19.571139 0.183432 4.817058 0.116533 H 13.345558 16.652333 4.689453 0.117777 H 15.643879 14.375398 7.058106 0.116023 H 14.700612 18.065947 8.204550 0.121031 H 14.809450 17.140819 10.238241 0.106669 H 15.792632 16.636384 12.257976 0.105997 H 18.558962 14.522941 10.407715 0.117127 H 17.479638 14.867871 8.415894 0.112191 H 22.683983 17.818716 13.583863 0.121253 H 23.703449 19.822499 13.071452 0.117772 H 11.486191 1.848270 14.636597 0.117093 H 19.571180 19.754710 15.121094 0.116772 H 13.345534 3.285809 15.248699 0.117239 H 15.643863 5.562744 12.880046 0.116469 H 14.700581 1.872195 11.733602 0.120870 H 14.809422 2.797323 9.699911 0.106361 H 15.792605 3.301758 7.680176 0.105778 H 18.558944 5.415201 9.530437 0.116644 H 17.479620 5.070271 11.522258 0.111572 H 22.683975 13.583857 17.818726 0.121256 H 23.703437 13.071448 19.822511 0.117766 H 11.486214 14.636586 1.848267 0.117094 H 19.571172 15.121088 19.754721 0.116778 H 13.345555 15.248687 3.285807 0.117237 H 15.643876 12.880038 5.562744 0.116469 H 14.700598 11.733594 1.872192 0.120865 H 14.809434 9.699904 2.797323 0.106360 H 15.792613 7.680171 3.301758 0.105778 H 18.558951 9.530431 5.415202 0.116641 H 17.479631 11.522250 5.070272 0.111572 H 4.544058 6.354285 2.119426 0.120698 H 5.563521 6.866694 0.115641 0.116623 H 11.486199 5.301556 18.089885 0.116583 H 19.571148 4.817054 0.183431 0.116532 H 13.345537 4.689455 16.652345 0.117772 H 15.643866 7.058104 14.375408 0.116027 H 14.700595 8.204548 18.065960 0.121033 H 14.809438 10.238238 17.140829 0.106668 H 15.792624 12.257971 16.636394 0.105995 H 18.558955 10.407711 14.522950 0.117129 H 17.479627 8.415892 14.867880 0.112192 C 25.022207 14.682644 2.661943 0.590098 C 24.338332 14.379185 1.343632 -0.019710 C 23.093934 13.787421 1.320504 -0.093566 C 22.477177 13.490940 0.117635 -0.149824 C 32.153004 13.813346 18.856906 0.079373 C 15.286526 14.424250 18.882427 -0.149900 C 6.807933 14.703578 0.164290 -0.095007 C 31.492710 13.515868 17.526633 0.088229 C 31.525364 14.463328 16.516964 -0.203007 C 30.863257 14.278302 15.305124 0.095245 C 30.153984 13.047521 15.172136 -0.210978 C 30.101377 12.109033 16.155286 0.096967 C 30.729018 12.341512 17.368324 -0.214331 C 29.350383 10.821628 15.990398 0.092383 C 29.807506 9.671397 16.567209 -0.151627 C 29.181677 8.463544 16.303626 -0.093336 C 28.049747 8.388178 15.581068 -0.014885 C 27.565414 9.550372 15.036557 -0.094494 C 28.214825 10.745065 15.246306 -0.151975 C 27.335032 7.060298 15.391256 0.597435 C 25.022192 5.255498 17.276209 0.591120 C 24.338318 5.558957 18.594520 -0.018348 C 23.093922 6.150721 18.617648 -0.092887 C 22.477167 6.447202 19.820517 -0.150976 C 14.013085 6.124796 1.081246 0.078848 C 15.286505 5.513892 1.055725 -0.149928 C 24.947819 5.234564 19.773862 -0.094364 C 13.352793 6.422274 2.411519 0.087590 C 13.385444 5.474814 3.421188 -0.200326 C 12.723338 5.659840 4.633028 0.094876 C 12.014070 6.890621 4.766016 -0.209738 C 11.961466 7.829109 3.782866 0.096914 C 12.589106 7.596630 2.569828 -0.216377 C 11.210477 9.116514 3.947754 0.089679 C 11.667604 10.266745 3.370943 -0.148840 C 11.041780 11.474598 3.634526 -0.092724 C 9.909851 11.549964 4.357084 -0.015966 C 9.425513 10.387770 4.901595 -0.095244 C 10.074919 9.193077 4.691846 -0.150669 C 9.195141 12.877844 4.546896 0.598821 C 25.022213 17.276197 5.255497 0.591112 C 24.338341 18.594507 5.558956 -0.018340 C 23.093944 18.617635 6.150721 -0.092891 C 22.477190 19.820503 6.447201 -0.150973 C 14.013076 1.081247 6.124801 0.078840 C 15.286497 1.055726 5.513896 -0.149932 C 24.947844 19.773847 5.234562 -0.094328 C 13.352786 2.411519 6.422278 0.087573 C 13.385440 3.421186 5.474817 -0.200300 C 12.723336 4.633026 5.659843 0.094872 C 12.014066 4.766014 6.890625 -0.209752 C 11.961459 3.782865 7.829114 0.096975 C 12.589097 2.569829 7.596635 -0.216393 C 11.210468 3.947754 9.116521 0.089615 C 11.667592 3.370944 10.266753 -0.148815 C 11.041767 3.634526 11.474606 -0.092726 C 9.909838 4.357084 11.549972 -0.015977 C 9.425504 4.901594 10.387777 -0.095246 C 10.074911 4.691845 9.193083 -0.150653 C 9.195127 4.546896 12.877853 0.598872 C 25.022186 2.661945 14.682655 0.590103 C 24.338309 1.343635 14.379196 -0.019701 C 23.093912 1.320507 13.787431 -0.093558 C 22.477153 0.117639 13.490951 -0.149815 C 32.153012 18.856895 13.813351 0.079344 C 15.286534 18.882416 14.424256 -0.149875 C 6.807908 0.164295 14.703590 -0.095045 C 31.492717 17.526623 13.515874 0.088241 C 31.525367 16.516956 14.463335 -0.203008 C 30.863259 15.305116 14.278309 0.095245 C 30.153988 15.172128 13.047527 -0.210976 C 30.101384 16.155277 12.109038 0.096964 C 30.729027 17.368313 12.341517 -0.214349 C 29.350392 15.990388 10.821631 0.092399 C 29.807518 16.567198 9.671399 -0.151643 C 29.181691 16.303616 8.463546 -0.093343 C 28.049760 15.581058 8.388180 -0.014888 C 27.565423 15.036548 9.550375 -0.094492 C 28.214832 15.246297 10.745069 -0.151981 C 27.335047 15.391246 7.060299 0.597438 C 20.327578 2.661942 5.255497 0.592138 C 21.011450 1.343633 5.558956 -0.018685 C 4.115947 1.320505 6.150721 -0.093639 C 4.732701 0.117637 6.447201 -0.149428 C 13.196815 18.856893 6.124801 0.077919 C 11.923394 18.882413 5.513896 -0.149423 C 20.401947 0.164292 5.234562 -0.093902 C 13.857105 17.526620 6.422278 0.088752 C 13.824451 16.516953 5.474817 -0.201053 C 14.486555 15.305113 5.659843 0.094788 C 15.195825 15.172126 6.890625 -0.209967 C 15.248433 16.155276 7.829114 0.096784 C 14.620795 17.368312 7.596635 -0.215164 C 15.999425 15.990388 9.116521 0.090814 C 15.542301 16.567198 10.266753 -0.149613 C 16.168127 16.303617 11.474606 -0.092247 C 17.300055 15.581059 11.549972 -0.012704 C 17.784389 15.036548 10.387777 -0.095853 C 17.134981 15.246297 9.193083 -0.149847 C 18.014767 15.391248 12.877853 0.593758 C 20.327609 17.276200 14.682655 0.586321 C 21.011485 18.594509 14.379196 -0.015081 C 22.255882 18.617637 13.787431 -0.094722 C 22.872641 19.820505 13.490951 -0.150145 C 13.196782 1.081249 13.813351 0.078463 C 11.923361 1.055729 14.424256 -0.150586 C 20.401987 19.773850 14.703590 -0.093226 C 13.857077 2.411522 13.515874 0.088209 C 13.824427 3.421189 14.463335 -0.200478 C 14.486536 4.633029 14.278309 0.096164 C 15.195806 4.766016 13.047527 -0.211123 C 15.248410 3.782866 12.109038 0.097410 C 14.620767 2.569830 12.341517 -0.214491 C 15.999402 3.947754 10.821631 0.090663 C 15.542275 3.370944 9.671399 -0.149436 C 16.168102 3.634525 8.463546 -0.093196 C 17.300033 4.357083 8.388180 -0.014663 C 17.784369 4.901594 9.550375 -0.095287 C 17.134961 4.691845 10.745069 -0.149951 C 18.014745 4.546894 7.060299 0.596906 C 20.327604 14.682648 17.276209 0.586321 C 21.011478 14.379190 18.594520 -0.015082 C 22.255874 13.787426 18.617648 -0.094723 C 22.872630 13.490946 19.820517 -0.150135 C 13.196804 13.813340 1.081246 0.078460 C 11.923385 14.424245 1.055725 -0.150580 C 20.401978 14.703584 19.773862 -0.093232 C 13.857097 13.515864 2.411519 0.088207 C 13.824447 14.463324 3.421188 -0.200473 C 14.486553 14.278299 4.633028 0.096164 C 15.195821 13.047518 4.766016 -0.211123 C 15.248424 12.109029 3.782866 0.097415 C 14.620784 12.341508 2.569828 -0.214491 C 15.999414 10.821624 3.947754 0.090665 C 15.542286 9.671393 3.370943 -0.149439 C 16.168110 8.463540 3.634526 -0.093195 C 17.300040 8.388175 4.357084 -0.014667 C 17.784378 9.550369 4.901595 -0.095281 C 17.134971 10.745062 4.691846 -0.149950 C 18.014749 7.060295 4.546896 0.596905 C 20.327583 5.255494 2.661943 0.592135 C 21.011457 5.558952 1.343632 -0.018688 C 4.115956 6.150716 1.320504 -0.093629 C 4.732713 6.447196 0.117635 -0.149435 C 13.196793 6.124802 18.856906 0.077922 C 11.923371 5.513897 18.882427 -0.149423 C 20.401956 5.234558 0.164290 -0.093907 C 13.857086 6.422278 17.526633 0.088752 C 13.824432 5.474818 16.516964 -0.201049 C 14.486538 5.659843 15.305124 0.094787 C 15.195811 6.890624 15.172136 -0.209971 C 15.248418 7.829113 16.155286 0.096793 C 14.620778 7.596634 17.368324 -0.215174 C 15.999413 9.116518 15.990398 0.090825 C 15.542290 10.266749 16.567209 -0.149623 C 16.168119 11.474602 16.303626 -0.092249 C 17.300048 11.549967 15.581068 -0.012694 C 17.784381 10.387773 15.036557 -0.095859 C 17.134971 9.193080 15.246306 -0.149849 C 18.014763 12.877847 15.391256 0.593710 O 26.090467 15.318271 2.629643 -0.515428 O 24.400190 14.259955 3.707898 -0.542452 O 27.880860 6.044051 15.860800 -0.525903 O 26.233759 7.102367 14.762208 -0.536630 O 26.090449 4.619871 17.308509 -0.516793 O 24.400175 5.678187 16.230254 -0.543543 O 9.740973 13.894091 4.077352 -0.527231 O 26.233768 12.835775 5.175944 -0.537105 O 26.090472 17.308497 4.619869 -0.516791 O 24.400194 16.230243 5.678186 -0.543534 O 9.740956 4.077353 13.894101 -0.527247 O 26.233755 5.175944 12.835783 -0.537140 O 26.090445 2.629645 15.318283 -0.515431 O 24.400171 3.707899 14.259966 -0.542457 O 27.880877 15.860789 6.044051 -0.525902 O 26.233772 14.762198 7.102369 -0.536627 O 19.259319 2.629642 4.619869 -0.517441 O 20.949598 3.707897 5.678186 -0.543577 O 17.468939 15.860791 13.894101 -0.520521 O 19.116039 14.762200 12.835783 -0.529744 O 19.259350 17.308500 15.318283 -0.510123 O 20.949624 16.230245 14.259966 -0.535787 O 17.468914 4.077351 6.044051 -0.526694 O 19.116020 5.175942 7.102369 -0.535903 O 19.259347 15.318276 17.308509 -0.510123 O 20.949620 14.259959 16.230254 -0.535789 O 17.468918 6.044048 4.077352 -0.526697 O 19.116023 7.102364 5.175944 -0.535902 O 19.259323 4.619866 2.629643 -0.517436 O 20.949601 5.678183 3.707898 -0.543574 O 17.468935 13.894094 15.860800 -0.520506 O 19.116036 12.835778 14.762208 -0.529717 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 25.163517 14.431424 5.506718 0.864529 49.605678 0.75170462E+03 0.19005034E+05 11.809075 9.491459 1.026539 2.262398 0.996025 39.884786 96.411670 0.539057 0.449418 -1.113336 -0.113879 -0.074140 0.074157 0.154804 -0.060468 0.059378 0.038447 -0.053052 0.049480 -0.112938 0.055130 0.057808 15.275257 12.925115 -3.716937 3.717189 16.449715 3.828698 16.450939 0.635383 2 Cu 27.120633 15.675563 4.262578 0.841558 53.634096 0.80296049E+03 0.20600101E+05 12.384360 9.781034 1.179982 2.304883 0.997318 40.111290 97.079291 0.534348 0.446793 -1.117043 0.098973 0.064984 -0.065663 0.135390 -0.058930 0.058514 0.038857 -0.068780 0.063261 -0.114927 0.053405 0.061522 16.682704 13.472879 -3.930377 3.927600 18.289325 5.167835 18.285908 -0.642107 3 Cu 25.163502 5.506718 14.431434 0.864557 49.602943 0.75165802E+03 0.19003524E+05 11.808547 9.491081 1.026641 2.262433 0.996026 39.884203 96.408808 0.539076 0.449410 -1.113343 -0.113882 0.074155 -0.074124 0.154798 0.059376 -0.060463 0.038436 -0.051265 0.054889 -0.112930 0.055117 0.057813 15.274497 12.924524 3.716999 -3.716728 16.450108 3.828450 16.448859 0.635294 4 Cu 27.120613 4.262579 15.675574 0.841574 53.632825 0.80293960E+03 0.20599417E+05 12.384139 9.780882 1.180039 2.304906 0.997318 40.110988 97.077987 0.534355 0.446791 -1.117045 0.098981 -0.065669 0.064985 0.135398 0.058511 -0.058925 0.038857 -0.066019 0.071542 -0.114921 0.053400 0.061521 16.682362 13.472652 3.927534 -3.930290 18.285532 5.167690 18.288902 -0.642005 5 Cu 20.186274 5.506715 5.506718 0.864319 49.622307 0.75214762E+03 0.19019237E+05 11.812252 9.494917 1.024847 2.261912 0.996056 39.892601 96.441519 0.538897 0.449480 -1.113285 0.114410 0.073744 0.073745 0.154810 -0.060143 -0.060139 -0.038388 -0.052270 0.052265 -0.113240 0.055811 0.057429 15.278388 12.928263 -3.717300 -3.717268 16.453481 -3.829460 16.453420 0.635658 6 Cu 18.229158 4.262575 4.262578 0.842431 53.496934 0.80038887E+03 0.20516066E+05 12.359706 9.761769 1.180133 2.305451 0.997327 40.076327 96.927321 0.535212 0.446465 -1.117336 -0.099223 -0.065406 -0.065414 0.135654 -0.059086 -0.059087 -0.039007 -0.068215 0.068209 -0.115700 0.053955 0.061745 16.648545 13.445228 -3.921017 -3.920988 18.250242 -5.155478 18.250164 -0.641996 7 Cu 20.186293 14.431427 14.431434 0.844583 51.128800 0.78008878E+03 0.19925798E+05 12.090880 9.709861 0.949968 2.234986 0.995773 40.304188 98.240233 0.529080 0.453224 -1.109901 0.110188 -0.071610 -0.071608 0.149656 0.059590 0.059590 -0.037822 -0.051400 0.051386 -0.112023 0.054955 0.057069 15.654955 13.246266 3.812506 3.812515 16.859270 -3.933721 16.859329 -0.000087 8 Cu 18.229182 15.675567 15.675574 0.811222 56.035058 0.84595756E+03 0.22016064E+05 12.803776 10.092381 1.008641 2.245741 0.996787 40.738834 99.719629 0.521249 0.451513 -1.112697 -0.096095 0.064066 0.064059 0.132069 0.059705 0.059702 -0.039572 -0.067725 0.067696 -0.116671 0.054526 0.062145 17.284245 13.948835 4.076246 4.076235 18.951935 -5.381580 18.951966 0.000095 9 H 22.665832 13.583853 2.119426 0.120950 1.133943 0.80849284E+01 0.77991222E+02 1.671506 1.568429 -0.881373 2.465297 0.999094 3.173965 8.246018 0.556482 1.140998 -0.744435 -0.020192 -0.008752 0.034939 0.041292 0.010473 -0.008210 -0.003337 0.016374 0.016300 -0.016030 -0.001188 0.017217 1.715468 1.609309 0.131158 -0.234237 1.348686 -0.068158 2.188408 0.000267 10 H 21.646368 13.071442 0.115641 0.116246 1.135908 0.81299001E+01 0.78449050E+02 1.664024 1.565813 -0.863479 2.468257 0.999167 3.189928 8.259551 0.561277 1.130905 -0.746897 -0.033509 -0.016740 0.003115 0.037587 0.012682 -0.003527 -0.001979 0.019514 0.019356 -0.019229 0.004486 0.014743 1.713899 2.080725 0.399268 0.072241 1.495331 0.094879 1.565643 -0.000091 11 H 15.723698 14.636591 18.089885 0.116891 1.117748 0.79638962E+01 0.78320502E+02 1.792586 1.659268 -1.083538 2.366682 0.996513 3.584962 10.140054 0.480416 1.296400 -0.704604 0.021915 0.007035 -0.029067 0.037076 0.010137 -0.000679 -0.001036 0.016676 0.020452 -0.016552 0.006490 0.010062 1.871503 1.733860 0.108286 -0.269359 1.450193 -0.105259 2.430456 0.000075 12 H 7.638742 15.121082 0.183431 0.117599 1.110798 0.79469054E+01 0.77112313E+02 1.710108 1.601496 -0.865036 2.471555 0.999144 3.311750 8.921422 0.521549 1.210278 -0.726107 0.034407 0.018817 -0.001278 0.039237 0.011660 -0.003623 -0.002635 0.013803 0.003234 -0.014105 -0.000384 0.014489 1.768531 2.194103 0.364427 0.152676 1.480368 0.081168 1.631121 -0.000240 13 H 32.004259 15.248691 16.652345 0.119327 1.110601 0.81732880E+01 0.80509347E+02 1.759727 1.661408 -1.073064 2.372280 0.997191 3.484062 9.706719 0.490986 1.266447 -0.712199 0.016420 0.029905 0.003816 0.034329 0.006916 0.003027 0.000992 -0.012790 -0.006528 -0.009166 -0.001695 0.010861 1.824873 1.616525 0.316067 0.160988 2.092438 -0.162189 1.765656 0.000001 14 H 29.705928 12.880040 14.375408 0.116456 1.122033 0.83120629E+01 0.81688346E+02 1.723271 1.638036 -1.078489 2.365054 0.997162 3.444301 9.383325 0.514856 1.210512 -0.724990 -0.014072 -0.006737 -0.029059 0.032982 0.004636 0.006695 -0.000019 -0.007043 0.024972 -0.011832 0.000849 0.010983 1.761800 1.548210 0.179097 0.284999 1.717349 -0.150283 2.019842 -0.000001 15 H 30.649202 11.733598 18.065960 0.120928 1.149541 0.85997318E+01 0.85409860E+02 1.769939 1.682516 -1.104587 2.357012 0.997111 3.454045 9.522191 0.499595 1.234425 -0.719996 -0.005094 -0.022652 0.026495 0.035228 0.006474 0.002001 -0.009441 -0.007928 0.016637 -0.012966 -0.000427 0.013392 1.815743 1.478251 0.180838 0.015425 1.988922 -0.223483 1.980056 0.000003 16 H 12.400458 9.699908 17.140829 0.107559 1.137946 0.83761000E+01 0.83189794E+02 1.793044 1.685501 -1.162171 2.321399 0.995903 3.628406 10.220886 0.484876 1.271884 -0.709935 0.023832 0.000155 0.023850 0.033717 0.002221 0.013079 -0.003000 -0.002855 0.002180 -0.014532 0.001877 0.012655 1.837914 2.137775 0.117123 0.431803 1.751173 0.045505 1.624795 0.000070 17 H 11.417271 7.680175 16.636394 0.105699 1.049392 0.75202646E+01 0.73467046E+02 1.756856 1.638216 -1.317705 2.247617 0.993256 3.827953 11.065302 0.468496 1.338260 -0.693684 0.013957 -0.030341 0.009604 0.034751 -0.002098 0.006709 -0.003103 -0.010590 -0.011708 -0.010376 0.000973 0.009403 1.821038 1.651511 -0.239594 0.185789 2.312420 -0.304792 1.499183 -0.000236 18 H 26.790840 9.530433 14.522950 0.117166 1.162629 0.83570385E+01 0.81165431E+02 1.689685 1.587233 -0.885017 2.460341 0.999018 3.197838 8.295959 0.557863 1.130472 -0.747270 -0.033448 -0.000054 -0.022681 0.040413 -0.003499 0.015315 -0.004763 0.002320 -0.015163 -0.016778 -0.000492 0.017270 1.722852 2.026155 0.130326 0.408133 1.569232 0.034386 1.573170 0.000246 19 H 27.870168 11.522253 14.867880 0.111607 1.155380 0.82273234E+01 0.79555343E+02 1.674826 1.568001 -0.870942 2.460376 0.999109 3.219967 8.321918 0.565236 1.120638 -0.749266 -0.015321 0.028695 -0.014054 0.035435 -0.002048 0.014060 -0.004659 -0.003980 -0.029277 -0.019159 0.004716 0.014443 1.723116 1.549304 -0.127589 0.134462 2.175992 -0.318191 1.444051 -0.000096 20 H 22.665821 6.354289 17.818726 0.120746 1.135773 0.81016214E+01 0.78210473E+02 1.675132 1.571478 -0.893575 2.460926 0.999036 3.176587 8.262083 0.555056 1.143078 -0.743925 -0.020086 0.008800 -0.035275 0.041536 -0.010436 0.008131 -0.003277 0.016361 0.016133 -0.015970 -0.001132 0.017101 1.719338 1.612713 -0.131649 0.235291 1.351107 -0.068504 2.194194 0.000267 21 H 21.646360 6.866700 19.822511 0.117048 1.131235 0.80901263E+01 0.77977801E+02 1.660185 1.562560 -0.861668 2.469697 0.999166 3.184482 8.243662 0.561489 1.131746 -0.746679 -0.033310 0.016419 -0.003128 0.037268 -0.012835 0.003433 -0.001950 0.019230 0.018348 -0.019097 0.004322 0.014775 1.709770 2.074929 -0.397553 -0.071944 1.492082 0.094517 1.562299 -0.000091 22 H 15.723676 5.301551 1.848267 0.116696 1.119402 0.79775933E+01 0.78473304E+02 1.792984 1.659689 -1.084896 2.366152 0.996440 3.583690 10.131039 0.480887 1.294831 -0.704958 0.021610 -0.006839 0.029350 0.037083 -0.010121 0.000825 -0.000898 0.016417 0.019805 -0.016341 0.006244 0.010097 1.871857 1.734217 -0.108205 0.269123 1.450407 -0.105193 2.430946 0.000141 23 H 25.778625 4.817060 19.754721 0.116653 1.113445 0.79702646E+01 0.77402458E+02 1.713561 1.604414 -0.872258 2.468350 0.999094 3.316412 8.940178 0.520754 1.211131 -0.725916 0.034820 -0.019025 0.001229 0.039698 -0.011664 0.003560 -0.002570 0.013171 0.003399 -0.013974 -0.000308 0.014281 1.772299 2.199485 -0.365751 -0.153358 1.483079 0.081501 1.634333 -0.000248 24 H 13.864335 4.689451 3.285807 0.117648 1.120182 0.82600424E+01 0.81583986E+02 1.770057 1.670315 -1.088915 2.364424 0.997081 3.500197 9.766818 0.489596 1.266618 -0.712131 0.016515 -0.030046 -0.004057 0.034525 -0.007010 -0.002916 0.001086 -0.013146 -0.006248 -0.009291 -0.001722 0.011013 1.836004 1.625471 -0.319546 -0.162446 2.106663 -0.163821 1.775878 0.000010 25 H 11.566015 7.058102 5.562744 0.116158 1.120570 0.82986812E+01 0.81524183E+02 1.721952 1.636885 -1.075066 2.366785 0.997219 3.442090 9.375497 0.514956 1.210761 -0.724951 -0.014252 0.006828 0.029144 0.033153 -0.004551 -0.006648 -0.000038 -0.007168 0.024641 -0.011758 0.000912 0.010846 1.760443 1.547121 -0.178960 -0.284551 1.716142 -0.150122 2.018067 -0.000002 26 H 12.509291 8.204544 1.872192 0.122234 1.145173 0.85617182E+01 0.84959094E+02 1.767586 1.680520 -1.108787 2.356425 0.997077 3.447218 9.506913 0.498999 1.236965 -0.719449 -0.005088 0.022279 -0.026188 0.034757 -0.006383 -0.001872 -0.009405 -0.007989 0.016375 -0.012784 -0.000567 0.013351 1.813279 1.476752 -0.180452 -0.015499 1.986015 -0.222538 1.977069 0.000003 27 H 12.400456 10.238234 2.797323 0.106059 1.141589 0.84057989E+01 0.83529556E+02 1.793973 1.686187 -1.092572 2.351508 0.996466 3.633593 10.226599 0.485938 1.268422 -0.710667 0.024335 -0.000374 -0.023879 0.034096 -0.002111 -0.013270 -0.003182 -0.002688 0.002202 -0.014692 0.001779 0.012913 1.838925 2.139229 -0.117200 -0.432462 1.751816 0.045538 1.625730 0.000072 28 H 11.417278 12.257967 3.301758 0.105595 1.049800 0.75223731E+01 0.73471331E+02 1.755091 1.636735 -1.314887 2.248267 0.993362 3.825372 11.046069 0.469581 1.335466 -0.694250 0.013817 0.030483 -0.009610 0.034820 0.002065 -0.006676 -0.003097 -0.010554 -0.012096 -0.010376 0.000977 0.009398 1.819136 1.649934 0.239142 -0.185474 2.309605 -0.304187 1.497869 -0.000237 29 H 8.650940 10.407709 5.415202 0.117119 1.163141 0.83625449E+01 0.81242982E+02 1.691449 1.588806 -0.893204 2.457405 0.998947 3.197231 8.299182 0.556960 1.131970 -0.746925 -0.033636 0.000021 0.022916 0.040701 0.003559 -0.015058 -0.004719 0.002177 -0.015585 -0.016612 -0.000419 0.017031 1.724680 2.028453 -0.130636 -0.408794 1.570866 0.034481 1.574721 0.000243 30 H 9.730260 8.415889 5.070272 0.112298 1.159266 0.82631842E+01 0.80020991E+02 1.681935 1.574078 -0.887946 2.453691 0.998952 3.222517 8.345585 0.562488 1.124440 -0.748332 -0.015583 -0.028055 0.013769 0.034921 0.001987 -0.014007 -0.004735 -0.004297 -0.028900 -0.019106 0.004756 0.014350 1.730703 1.555477 0.128623 -0.135468 2.187001 -0.320574 1.449630 -0.000098 31 H 22.665841 17.818714 6.354289 0.120745 1.135796 0.81018422E+01 0.78213346E+02 1.675177 1.571517 -0.893599 2.460915 0.999036 3.176610 8.262254 0.555038 1.143104 -0.743919 -0.020087 -0.035274 0.008800 0.041535 0.008131 -0.010436 -0.003276 0.000114 -0.032607 -0.015969 -0.001132 0.017101 1.719386 1.612757 0.235300 -0.131655 2.194263 -0.068505 1.351138 0.000266 32 H 21.646383 19.822497 6.866700 0.117048 1.131233 0.80901196E+01 0.77977808E+02 1.660194 1.562567 -0.861661 2.469702 0.999165 3.184472 8.243670 0.561482 1.131759 -0.746676 -0.033309 -0.003129 0.016419 0.037267 0.003433 -0.012835 -0.001950 0.000440 -0.038019 -0.019097 0.004323 0.014774 1.709780 2.074940 -0.071946 -0.397557 1.562308 0.094519 1.492090 -0.000092 33 H 15.723670 1.848267 5.301555 0.116697 1.119404 0.79776222E+01 0.78473683E+02 1.792988 1.659694 -1.084918 2.366144 0.996439 3.583699 10.131081 0.480886 1.294833 -0.704957 0.021610 0.029350 -0.006839 0.037084 0.000825 -0.010121 -0.000898 -0.001695 -0.034526 -0.016341 0.006244 0.010097 1.871861 1.734222 0.269122 -0.108205 2.430950 -0.105193 1.450409 0.000141 34 H 25.778651 19.754707 4.817058 0.116626 1.113521 0.79709192E+01 0.77410348E+02 1.713635 1.604476 -0.872354 2.468301 0.999093 3.316527 8.940555 0.520746 1.211126 -0.725918 0.034829 0.001223 -0.019019 0.039702 0.003563 -0.011667 -0.002566 0.004885 -0.021462 -0.013978 -0.000306 0.014284 1.772378 2.199597 -0.153370 -0.365779 1.634401 0.081508 1.483136 -0.000248 35 H 13.864333 3.285806 4.689453 0.117643 1.120191 0.82601327E+01 0.81585089E+02 1.770065 1.670324 -1.088939 2.364409 0.997079 3.500214 9.766873 0.489595 1.266618 -0.712131 0.016515 -0.004057 -0.030049 0.034527 -0.002916 -0.007010 0.001086 -0.003450 0.022841 -0.009291 -0.001722 0.011013 1.836013 1.625479 -0.162447 -0.319543 1.775895 -0.163826 2.106665 0.000011 36 H 11.566013 5.562742 7.058106 0.116160 1.120568 0.82986685E+01 0.81524084E+02 1.721957 1.636889 -1.075078 2.366780 0.997219 3.442082 9.375498 0.514953 1.210768 -0.724949 -0.014253 0.029141 0.006831 0.033152 -0.006646 -0.004552 -0.000041 -0.015907 -0.001568 -0.011759 0.000914 0.010845 1.760448 1.547125 -0.284553 -0.178960 2.018076 -0.150122 1.716144 -0.000002 37 H 12.509280 1.872193 8.204550 0.122230 1.145159 0.85615958E+01 0.84957586E+02 1.767573 1.680509 -1.108743 2.356444 0.997077 3.447212 9.506884 0.499000 1.236967 -0.719449 -0.005090 -0.026191 0.022282 0.034761 -0.001873 -0.006382 -0.009404 -0.012181 0.003791 -0.012783 -0.000566 0.013349 1.813264 1.476745 -0.015499 -0.180452 1.977050 -0.222529 1.985999 0.000003 38 H 12.400443 2.797324 10.238241 0.106055 1.141594 0.84058270E+01 0.83529790E+02 1.793965 1.686180 -1.092541 2.351519 0.996466 3.633603 10.226578 0.485944 1.268407 -0.710670 0.024336 -0.023879 -0.000375 0.034097 -0.013271 -0.002111 -0.003182 -0.002445 0.002930 -0.014693 0.001778 0.012915 1.838916 2.139217 -0.432458 -0.117199 1.625723 0.045538 1.751808 0.000072 39 H 11.417262 3.301759 12.257976 0.105595 1.049804 0.75223981E+01 0.73471614E+02 1.755092 1.636735 -1.314932 2.248251 0.993363 3.825374 11.046067 0.469581 1.335463 -0.694250 0.013815 -0.009608 0.030482 0.034819 -0.006676 0.002065 -0.003096 0.000773 0.021881 -0.010375 0.000977 0.009398 1.819138 1.649933 -0.185473 0.239142 1.497869 -0.304188 2.309610 -0.000237 40 H 8.650931 5.415201 10.407715 0.117123 1.163088 0.83620546E+01 0.81236766E+02 1.691370 1.588738 -0.893200 2.457406 0.998947 3.197173 8.298870 0.556985 1.131938 -0.746932 -0.033636 0.022916 0.000023 0.040700 -0.015059 0.003559 -0.004719 0.008881 0.004535 -0.016614 -0.000416 0.017030 1.724598 2.028349 -0.408764 -0.130624 1.574652 0.034478 1.570793 0.000244 41 H 9.730254 5.070271 8.415894 0.112295 1.159272 0.82632277E+01 0.80021456E+02 1.681935 1.574077 -0.887944 2.453691 0.998952 3.222523 8.345582 0.562491 1.124433 -0.748334 -0.015583 0.013769 -0.028056 0.034922 -0.014007 0.001988 -0.004736 0.012302 0.020894 -0.019106 0.004754 0.014351 1.730703 1.555477 -0.135469 0.128625 1.449631 -0.320575 2.187001 -0.000098 42 H 22.665812 2.119428 13.583863 0.120948 1.133931 0.80847982E+01 0.77989399E+02 1.671466 1.568394 -0.881376 2.465293 0.999094 3.173964 8.245898 0.556503 1.140965 -0.744442 -0.020192 0.034940 -0.008753 0.041293 -0.008210 0.010473 -0.003336 0.000038 -0.032713 -0.016030 -0.001187 0.017217 1.715425 1.609269 -0.234230 0.131153 2.188348 -0.068157 1.348658 0.000268 43 H 21.646346 0.115645 13.071452 0.116245 1.135903 0.81298418E+01 0.78448233E+02 1.664007 1.565798 -0.863486 2.468254 0.999166 3.189922 8.259483 0.561286 1.130891 -0.746900 -0.033509 0.003113 -0.016740 0.037586 -0.003528 0.012682 -0.001980 0.000078 -0.038950 -0.019230 0.004486 0.014744 1.713882 2.080703 0.072238 0.399264 1.565625 0.094876 1.495318 -0.000090 44 H 15.723704 18.089875 14.636597 0.116889 1.117743 0.79638425E+01 0.78319799E+02 1.792577 1.659260 -1.083547 2.366678 0.996513 3.584950 10.139990 0.480419 1.296395 -0.704605 0.021915 -0.029068 0.007035 0.037077 -0.000679 0.010138 -0.001036 -0.001888 -0.035242 -0.016553 0.006490 0.010063 1.871495 1.733851 -0.269359 0.108286 2.430447 -0.105260 1.450186 0.000075 45 H 7.638715 0.183435 15.121094 0.117610 1.110745 0.79464497E+01 0.77106744E+02 1.710047 1.601445 -0.865012 2.471563 0.999144 3.311687 8.921170 0.521560 1.210270 -0.726109 0.034402 -0.001277 0.018830 0.039239 -0.003623 0.011652 -0.002634 0.005290 -0.022305 -0.014094 -0.000389 0.014484 1.768465 2.194004 0.152664 0.364401 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-0.052417 274 O 20.949598 3.707897 5.678186 -0.543577 32.629067 0.50401769E+03 0.11923864E+05 8.133497 6.908219 0.350721 2.147739 0.998968 27.727347 72.332462 0.729151 0.355073 -1.141982 0.003110 -0.018717 -0.006809 0.020158 0.032129 -0.035427 0.021760 -0.063615 0.018569 -0.070430 0.026217 0.044214 9.496393 7.153700 -1.657469 0.515573 15.453335 -0.719174 5.882143 0.056799 275 O 17.468939 15.860791 13.894101 -0.520521 34.196264 0.53839896E+03 0.12948885E+05 8.414309 7.200138 0.402508 2.179376 0.998718 27.296664 71.793960 0.705292 0.361084 -1.137219 0.010942 -0.005537 -0.019002 0.022615 0.043671 -0.023443 0.010461 -0.063492 0.063452 -0.071650 0.028128 0.043522 9.737889 7.512301 -0.625360 1.799938 6.482745 0.063415 15.218620 0.000006 276 O 19.116039 14.762200 12.835783 -0.529744 31.974389 0.48936510E+03 0.11503160E+05 8.029534 6.820266 0.362625 2.156849 0.999014 27.474079 71.666096 0.731006 0.356452 -1.139783 -0.015696 0.007191 -0.001182 0.017305 -0.000875 0.018513 -0.023464 0.007202 -0.192859 -0.072807 0.030846 0.041961 9.268809 10.904756 -2.181213 3.997700 6.676224 -1.686049 10.225448 0.000001 277 O 19.259350 17.308500 15.318283 -0.510123 31.411737 0.46497580E+03 0.10787534E+05 7.939554 6.641557 0.471605 2.202432 0.999329 26.882691 69.591215 0.742119 0.355747 -1.140719 0.017304 0.000730 -0.007527 0.018884 0.017219 0.012154 -0.019687 0.091759 0.105104 -0.070929 0.026297 0.044632 9.575449 10.816669 4.340369 -2.427001 11.053044 -2.377806 6.856635 0.000004 278 O 20.949624 16.230245 14.259966 -0.535787 32.434069 0.50014499E+03 0.11808718E+05 8.099553 6.880112 0.384867 2.160624 0.999044 27.620674 71.967927 0.730925 0.354917 -1.142178 0.000615 0.017743 0.007861 0.019416 -0.031292 0.034728 0.021035 -0.069350 0.013170 -0.070388 0.023853 0.046535 9.455262 7.124521 1.653002 -0.515860 15.385564 -0.714430 5.855701 -0.000001 279 O 17.468914 4.077351 6.044051 -0.526694 34.431181 0.54338334E+03 0.13100565E+05 8.459246 7.239896 0.395559 2.175708 0.998710 27.396026 72.172761 0.702316 0.361734 -1.136564 0.009436 0.004655 0.021082 0.023562 -0.044003 0.022387 0.008822 -0.062317 0.055738 -0.069702 0.024789 0.044913 9.789693 7.553271 0.625659 -1.807786 6.521472 0.063478 15.294334 -0.052769 280 O 19.116020 5.175942 7.102369 -0.535903 32.093215 0.49177040E+03 0.11574491E+05 8.050950 6.838607 0.356744 2.153919 0.999061 27.546651 71.913809 0.729730 0.356619 -1.139589 -0.015981 -0.006646 0.004133 0.017794 -0.000570 -0.016972 -0.023332 0.004640 -0.194813 -0.072933 0.033100 0.039833 9.293199 10.936197 2.185985 -4.005766 6.697481 -1.690762 10.245920 0.054535 281 O 19.259347 15.318276 17.308509 -0.510123 31.411868 0.46497798E+03 0.10787598E+05 7.939576 6.641573 0.471604 2.202429 0.999328 26.882753 69.591445 0.742118 0.355747 -1.140719 0.017301 -0.007527 0.000730 0.018882 0.012151 0.017221 -0.019688 -0.006675 -0.190205 -0.070935 0.026303 0.044632 9.575479 10.816686 -2.427003 4.340384 6.856649 -2.377816 11.053101 0.000004 282 O 20.949620 14.259959 16.230254 -0.535789 32.434069 0.50014486E+03 0.11808712E+05 8.099542 6.880101 0.384869 2.160622 0.999044 27.620723 71.967993 0.730928 0.354916 -1.142179 0.000615 0.007863 0.017743 0.019417 0.034726 -0.031289 0.021036 -0.041261 0.097428 -0.070384 0.023853 0.046531 9.455251 7.124501 -0.515857 1.652977 5.855691 -0.714435 15.385561 -0.000001 283 O 17.468918 6.044048 4.077352 -0.526697 34.431439 0.54338756E+03 0.13100695E+05 8.459299 7.239933 0.395548 2.175706 0.998710 27.396106 72.173119 0.702313 0.361735 -1.136563 0.009430 0.021090 0.004659 0.023567 0.022393 -0.043996 0.008818 -0.059033 0.065617 -0.069701 0.024791 0.044911 9.789770 7.553317 -1.807817 0.625663 15.294480 0.063466 6.521511 -0.052769 284 O 19.116023 7.102364 5.175944 -0.535902 32.093335 0.49177177E+03 0.11574534E+05 8.050981 6.838626 0.356745 2.153921 0.999061 27.546641 71.913869 0.729728 0.356620 -1.139588 -0.015981 0.004136 -0.006647 0.017795 -0.016976 -0.000568 -0.023333 0.099724 0.090443 -0.072933 0.033097 0.039836 9.293248 10.936244 -4.005806 2.185998 10.245995 -1.690781 6.697506 0.054534 285 O 19.259323 4.619866 2.629643 -0.517436 31.619115 0.46905240E+03 0.10906777E+05 7.977998 6.674370 0.466258 2.198693 0.999330 26.987042 69.959163 0.739606 0.356148 -1.140305 0.018038 0.007094 -0.004380 0.019871 -0.013268 -0.016855 -0.018794 -0.007584 -0.186763 -0.069526 0.024324 0.045203 9.622603 10.870181 2.435477 -4.361054 6.891493 -2.389719 11.106136 -0.052418 286 O 20.949601 5.678183 3.707898 -0.543574 32.629151 0.50401962E+03 0.11923925E+05 8.133526 6.908246 0.350675 2.147725 0.998967 27.727340 72.332567 0.729147 0.355074 -1.141980 0.003109 -0.006808 -0.018718 0.020159 -0.035426 0.032129 0.021759 -0.041090 0.086141 -0.070429 0.026215 0.044214 9.496421 7.153732 0.515577 -1.657488 5.882163 -0.719165 15.453367 0.056799 287 O 17.468935 13.894094 15.860800 -0.520506 34.196166 0.53839739E+03 0.12948846E+05 8.414317 7.200148 0.402485 2.179370 0.998718 27.296586 71.793890 0.705288 0.361086 -1.137216 0.010948 -0.019014 -0.005541 0.022629 -0.023444 0.043670 0.010465 -0.063482 0.063514 -0.071653 0.028133 0.043520 9.737894 7.512317 1.799955 -0.625363 15.218611 0.063417 6.482755 0.000006 288 O 19.116036 12.835778 14.762208 -0.529717 31.973550 0.48934931E+03 0.11502690E+05 8.029377 6.820143 0.362634 2.156856 0.999014 27.473757 71.664840 0.731015 0.356450 -1.139785 -0.015717 -0.001197 0.007216 0.017336 0.018525 -0.000891 -0.023480 0.100026 0.085638 -0.072817 0.030835 0.041982 9.268612 10.904544 3.997588 -2.181178 10.225179 -1.686011 6.676113 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.004399 The total net atomic charge of the unit cell is -0.000003 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= 917274 The rms potential error without charges in kcal/mol is= 2.38589 The rms potential error with partial charges in kcal/mol is= 0.95046 The RRMSE value at monopole order= 0.39837 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.95940 The RRMSE value at monopole order with cloud penetration is= 0.40212 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33958 The RRMSE value at dipole order= 0.14233 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.32343 The RRMSE value at dipole order with cloud penetration= 0.13556 ****************************************************** 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.