60 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.456400 0.000000 0.000000 }, { -0.764386 9.152636 0.000000 }, { -2.861330 -2.425139 10.957838 }] Cu 1.071329 1.078265 0.132371 1.003138 Cu -0.225115 6.535074 8.502296 0.930982 Cu 2.759355 5.649232 10.825467 1.003116 Cu 4.055799 0.192423 2.455542 0.930888 P 1.918030 7.604373 0.263865 1.314418 P -0.499056 0.173471 2.631744 1.264857 P 1.912654 -0.876876 10.693973 1.314418 P 4.329740 6.554026 8.326094 1.264860 H 0.371681 3.376127 1.907760 0.108183 H 0.663982 5.646239 1.960357 0.125967 H -0.493994 3.037057 9.299917 0.132045 H -0.809959 0.754601 9.319641 0.104481 H -0.592319 5.741844 5.734237 0.100225 H -1.031057 6.663287 3.684025 0.128322 H 0.576088 1.117670 5.206069 0.129336 H 1.006742 0.103817 7.235460 0.105453 H 3.459003 3.351370 9.050078 0.108183 H 3.166702 1.081258 8.997481 0.125968 H 4.324678 3.690440 1.657921 0.132045 H 4.640643 5.972896 1.638197 0.104480 H 4.423003 0.985653 5.223601 0.100226 H 4.861741 0.064210 7.273813 0.128322 H 3.254596 5.609827 5.751769 0.129336 H 2.823942 6.623680 3.722378 0.105453 C 0.783048 3.798140 1.187830 0.087431 C 0.960473 5.163274 1.222895 -0.129663 C 1.576452 5.827177 0.170942 -0.093903 C -0.889711 2.631543 10.036284 -0.124480 C -1.087697 1.258241 10.050529 0.082926 C -0.531315 6.665017 5.632329 0.072136 C -0.800355 7.216140 4.395189 -0.124287 C 0.036090 -0.561244 4.206714 -0.083303 C 0.464393 0.198995 5.295923 -0.134058 C 0.724245 -0.417620 6.518818 0.089020 C 3.047636 2.929357 9.770008 0.087432 C 2.870211 1.564223 9.734943 -0.129662 C 2.254232 0.900320 10.786896 -0.093903 C 4.720395 4.095954 0.921554 -0.124482 C 4.918381 5.469256 0.907309 0.082926 C 4.361999 0.062480 5.325509 0.072135 C 4.631039 -0.488643 6.562649 -0.124286 C 3.794594 7.288741 6.751124 -0.083300 C 3.366291 6.528502 5.661915 -0.134057 C 3.106439 7.145117 4.439020 0.089018 N 1.190516 3.057112 0.135877 -0.217457 N -0.184819 7.408868 6.696335 -0.237713 N 2.640168 3.670385 10.821961 -0.217452 N 4.015503 -0.681371 4.261503 -0.237692 O 0.698581 0.943050 2.078702 -0.749391 O 0.589278 8.291521 0.061364 -0.797937 O 5.724335 8.124156 1.826672 -0.784787 O 2.493306 7.782099 1.660112 -0.755696 O 0.065666 5.491936 10.130521 -0.792652 O 5.784043 1.101306 2.964095 -0.753537 O 3.132103 5.784447 8.879136 -0.749392 O 3.241406 -1.564024 10.896474 -0.797933 O -1.893651 -1.396659 9.131166 -0.784799 O 1.337378 -1.054602 9.297726 -0.755714 O 3.765018 1.235561 0.827317 -0.792630 O -1.953359 5.626191 7.993743 -0.753558 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 1.071329 1.078265 0.132371 1.003138 52.106381 0.94086308E+03 0.24970523E+05 11.928013 10.488060 1.175026 2.343732 0.995407 37.923156 91.626258 0.526393 0.438425 -1.128768 -0.018355 -0.092369 -0.000048 0.094175 -0.005407 -0.006230 -0.009204 -0.060543 0.316784 -0.083810 -0.022622 0.106432 13.541883 11.247046 -0.724727 -0.530351 17.063174 -0.430250 12.315429 0.779475 2 Cu -0.225115 6.535074 8.502296 0.930982 49.478422 0.87392669E+03 0.22928989E+05 11.774379 10.287634 1.040212 2.271459 0.997702 39.599144 97.314020 0.514054 0.454137 -1.111118 -0.014690 -0.022751 0.105799 0.109210 0.071318 0.068796 0.001066 -0.052279 -0.073333 -0.106157 0.003080 0.103076 13.149217 12.349862 1.557799 2.326957 9.781169 -3.274531 17.316620 0.722944 3 Cu 2.759355 5.649232 10.825467 1.003116 52.107560 0.94088976E+03 0.24971469E+05 11.928330 10.488325 1.174881 2.343684 0.995406 37.923389 91.627986 0.526376 0.438435 -1.128760 0.018352 0.092368 0.000046 0.094174 -0.005407 -0.006230 -0.009203 -0.060532 0.316771 -0.083802 -0.022625 0.106427 13.542260 11.247401 -0.724749 -0.530392 17.063631 -0.430268 12.315747 0.779464 4 Cu 4.055799 0.192423 2.455542 0.930888 49.483034 0.87402812E+03 0.22932456E+05 11.775462 10.288526 1.039781 2.271311 0.997701 39.600108 97.320052 0.514007 0.454163 -1.111096 0.014680 0.022761 -0.105790 0.109202 0.071295 0.068781 0.001081 -0.052274 -0.073371 -0.106125 0.003065 0.103061 13.150476 12.351079 1.557941 2.327221 9.781990 -3.274900 17.318360 0.722904 5 P 1.918030 7.604373 0.263865 1.314418 61.331199 0.99308041E+03 0.28671509E+05 13.694675 10.860266 0.074359 1.821839 0.998861 49.903535 158.420461 0.476335 0.445377 -1.047602 0.013563 0.102517 0.009858 0.103879 0.001252 -0.017902 0.006065 0.085644 0.097754 -0.059585 0.011733 0.047851 16.091583 17.641655 -0.463409 1.638649 17.872627 -0.843337 12.760465 0.014315 6 P -0.499056 0.173471 2.631744 1.264857 65.024764 0.11755880E+04 0.35160470E+05 13.654931 11.302774 0.172145 1.839564 0.999229 50.771812 160.406227 0.502528 0.407517 -1.078515 -0.012878 0.062089 -0.094137 0.113502 -0.007817 0.002402 0.042434 -0.121759 -0.094605 -0.050645 -0.040980 0.091625 15.461571 16.005478 0.704333 -0.016441 11.711357 -2.488734 18.667878 0.014183 7 P 1.912654 -0.876876 10.693973 1.314418 61.331232 0.99308037E+03 0.28671504E+05 13.694680 10.860265 0.074360 1.821839 0.998861 49.903497 158.420279 0.476335 0.445377 -1.047602 -0.013563 -0.102518 -0.009860 0.103881 0.001251 -0.017904 0.006061 0.085641 0.097753 -0.059583 0.011730 0.047852 16.091592 17.641589 -0.463429 1.638629 17.872675 -0.843385 12.760513 0.014317 8 P 4.329740 6.554026 8.326094 1.264860 65.024376 0.11755782E+04 0.35160124E+05 13.654898 11.302741 0.172138 1.839562 0.999229 50.771834 160.406483 0.502528 0.407518 -1.078513 0.012878 -0.062090 0.094136 0.113502 -0.007819 0.002400 0.042434 -0.121767 -0.094598 -0.050645 -0.040983 0.091628 15.461536 16.005395 0.704328 -0.016479 11.711354 -2.488740 18.667859 0.014184 9 H 0.371681 3.376127 1.907760 0.108183 1.068754 0.78464030E+01 0.76498223E+02 1.712260 1.627561 -1.009491 2.404520 0.997680 3.446494 9.550105 0.496238 1.266005 -0.712322 -0.022871 -0.020595 0.040892 0.051179 0.004157 -0.013604 0.002435 -0.003654 0.041546 -0.017061 -0.003180 0.020241 1.730186 1.560278 0.238395 -0.299864 1.815205 -0.364066 1.815076 0.000554 10 H 0.663982 5.646239 1.960357 0.125967 0.910967 0.64778751E+01 0.60762721E+02 1.594747 1.522276 -0.879239 2.475324 0.998760 3.392465 9.504581 0.486761 1.341485 -0.695593 -0.013214 0.024154 0.026662 0.038326 -0.001006 -0.009179 0.001292 -0.017519 0.013718 -0.015295 0.005671 0.009624 1.622693 1.418081 -0.124912 -0.193916 1.660502 0.418094 1.789497 0.000498 11 H -0.493994 3.037057 9.299917 0.132045 1.000379 0.75329390E+01 0.72850386E+02 1.658392 1.614439 -0.885909 2.474923 0.999094 3.325851 9.241867 0.488122 1.297508 -0.706471 0.015754 0.021009 -0.032118 0.041486 0.002005 -0.009796 -0.001595 -0.008881 0.032283 -0.013865 -0.001126 0.014990 1.653186 1.530622 0.164862 -0.236604 1.694754 -0.263541 1.734183 0.000401 12 H -0.809959 0.754601 9.319641 0.104481 1.015056 0.72467727E+01 0.70271721E+02 1.740718 1.627567 -1.197722 2.313627 0.995372 3.703927 10.731390 0.460793 1.370770 -0.688268 0.015394 -0.024812 -0.039748 0.049320 0.001750 -0.011399 0.000789 -0.010044 0.036461 -0.016001 -0.000809 0.016809 1.794782 1.528577 -0.155372 -0.198826 1.901903 0.528505 1.953866 0.000598 13 H -0.592319 5.741844 5.734237 0.100225 1.109705 0.83222625E+01 0.81354755E+02 1.679577 1.619449 -0.944397 2.430638 0.998400 3.317638 8.850140 0.530201 1.181747 -0.733476 -0.007598 -0.051494 0.000970 0.052061 0.002497 0.005913 0.004632 -0.038036 -0.007454 -0.019815 -0.001690 0.021505 1.665616 1.373684 0.035962 -0.031988 2.125816 -0.129249 1.497347 0.000474 14 H -1.031057 6.663287 3.684025 0.128322 0.940110 0.66662342E+01 0.62666131E+02 1.597232 1.519594 -0.913821 2.454499 0.998890 3.341328 9.220211 0.501589 1.298989 -0.704717 -0.009795 -0.020888 -0.031566 0.039098 0.003980 0.003427 0.005182 -0.024635 0.005742 -0.014343 -0.000217 0.014561 1.631703 1.356728 0.066785 0.165894 1.508470 0.372575 2.029912 0.000498 15 H 0.576088 1.117670 5.206069 0.129336 0.972941 0.71176089E+01 0.66838606E+02 1.533918 1.495999 -0.779470 2.520617 0.999749 3.087383 8.043546 0.553163 1.179125 -0.734681 0.003870 0.039460 -0.009384 0.040745 0.004224 0.005506 -0.000937 -0.028417 0.005305 -0.017339 0.003398 0.013941 1.515660 1.286155 0.083566 0.009086 1.891265 -0.104562 1.369560 0.000479 16 H 1.006742 0.103817 7.235460 0.105453 1.035583 0.72663685E+01 0.69772310E+02 1.702177 1.583326 -0.930902 2.437572 0.998654 3.461744 9.643773 0.493044 1.293762 -0.705665 0.014085 0.027575 0.036167 0.047611 0.004375 0.003903 0.006685 -0.027741 -0.003256 -0.014682 -0.003179 0.017861 1.759355 1.475772 0.144293 0.287612 1.562620 0.405912 2.239671 0.000547 17 H 3.459003 3.351370 9.050078 0.108183 1.068748 0.78463488E+01 0.76497565E+02 1.712254 1.627556 -1.009483 2.404524 0.997680 3.446484 9.550070 0.496238 1.266006 -0.712322 0.022871 0.020595 -0.040892 0.051180 0.004157 -0.013604 0.002435 -0.003654 0.041546 -0.017061 -0.003180 0.020241 1.730181 1.560273 0.238394 -0.299863 1.815198 -0.364064 1.815070 0.000554 18 H 3.166702 1.081258 8.997481 0.125968 0.910965 0.64778545E+01 0.60762469E+02 1.594744 1.522273 -0.879233 2.475327 0.998760 3.392457 9.504549 0.486762 1.341483 -0.695594 0.013214 -0.024154 -0.026662 0.038326 -0.001005 -0.009179 0.001292 -0.017519 0.013718 -0.015295 0.005671 0.009624 1.622690 1.418078 -0.124912 -0.193915 1.660499 0.418093 1.789493 0.000497 19 H 4.324678 3.690440 1.657921 0.132045 1.000375 0.75328971E+01 0.72849849E+02 1.658384 1.614432 -0.885909 2.474923 0.999094 3.325842 9.241821 0.488125 1.297504 -0.706472 -0.015754 -0.021009 0.032118 0.041486 0.002006 -0.009796 -0.001595 -0.008881 0.032283 -0.013865 -0.001126 0.014990 1.653179 1.530616 0.164860 -0.236602 1.694746 -0.263539 1.734175 0.000401 20 H 4.640643 5.972896 1.638197 0.104480 1.015063 0.72468272E+01 0.70272369E+02 1.740724 1.627572 -1.197728 2.313624 0.995372 3.703939 10.731428 0.460793 1.370767 -0.688268 -0.015394 0.024812 0.039748 0.049320 0.001750 -0.011399 0.000789 -0.010044 0.036461 -0.016001 -0.000809 0.016810 1.794788 1.528582 -0.155373 -0.198827 1.901909 0.528507 1.953873 0.000597 21 H 4.423003 0.985653 5.223601 0.100226 1.109692 0.83221272E+01 0.81353029E+02 1.679558 1.619431 -0.944383 2.430645 0.998400 3.317611 8.850020 0.530206 1.181740 -0.733478 0.007598 0.051494 -0.000971 0.052060 0.002496 0.005914 0.004631 -0.038036 -0.007452 -0.019815 -0.001689 0.021504 1.665597 1.373670 0.035961 -0.031987 2.125789 -0.129247 1.497331 0.000474 22 H 4.861741 0.064210 7.273813 0.128322 0.940108 0.66662185E+01 0.62665954E+02 1.597230 1.519593 -0.913818 2.454501 0.998890 3.341323 9.220198 0.501589 1.298991 -0.704717 0.009795 0.020888 0.031566 0.039098 0.003980 0.003427 0.005182 -0.024634 0.005743 -0.014343 -0.000217 0.014561 1.631702 1.356727 0.066785 0.165894 1.508469 0.372574 2.029910 0.000498 23 H 3.254596 5.609827 5.751769 0.129336 0.972942 0.71176184E+01 0.66838737E+02 1.533920 1.496002 -0.779467 2.520618 0.999749 3.087386 8.043564 0.553161 1.179127 -0.734680 -0.003870 -0.039460 0.009384 0.040745 0.004224 0.005506 -0.000938 -0.028417 0.005305 -0.017339 0.003399 0.013940 1.515663 1.286157 0.083566 0.009086 1.891268 -0.104562 1.369562 0.000479 24 H 2.823942 6.623680 3.722378 0.105453 1.035586 0.72663934E+01 0.69772589E+02 1.702178 1.583327 -0.930905 2.437570 0.998654 3.461747 9.643775 0.493045 1.293759 -0.705665 -0.014085 -0.027576 -0.036166 0.047611 0.004375 0.003903 0.006685 -0.027741 -0.003257 -0.014682 -0.003179 0.017861 1.759355 1.475773 0.144293 0.287612 1.562621 0.405912 2.239672 0.000547 25 C 0.783048 3.798140 1.187830 0.087431 25.296379 0.33951526E+03 0.75384015E+04 7.619880 6.252848 0.094160 2.048111 0.999563 26.218874 74.368411 0.638790 0.431845 -1.049690 0.021538 -0.019043 -0.044662 0.053115 -0.007368 0.004970 -0.015750 0.063889 0.043694 -0.043996 0.014590 0.029406 8.352832 5.516750 0.931978 -1.538578 12.705475 0.593301 6.836272 -0.001360 26 C 0.960473 5.163274 1.222895 -0.129663 30.265868 0.44058636E+03 0.10429918E+05 8.547008 7.098879 -0.000236 1.982566 0.998883 29.364385 85.703323 0.603221 0.428923 -1.052595 0.004899 0.015818 -0.027648 0.032228 -0.018033 0.005447 0.011353 0.030710 0.029972 -0.032418 0.013722 0.018695 9.373238 6.318592 1.464947 -1.591322 14.280677 0.755679 7.520446 0.006799 27 C 1.576452 5.827177 0.170942 -0.093903 35.613406 0.53929017E+03 0.13334155E+05 9.610489 7.870352 -0.258532 1.915824 0.996895 29.171223 85.035431 0.575130 0.430722 -1.058916 -0.028688 -0.091373 -0.007247 0.096045 -0.035916 0.024271 -0.013584 0.138914 0.072393 -0.090764 0.011529 0.079234 11.002850 7.160042 1.647118 -1.727372 17.655666 1.027703 8.192842 0.008000 28 C -0.889711 2.631543 10.036284 -0.124480 29.683924 0.43456615E+03 0.10251890E+05 8.425096 7.033247 0.050732 1.999883 0.999125 29.266541 85.265056 0.608234 0.426862 -1.053883 -0.005101 0.016723 0.020174 0.026696 -0.007162 -0.000499 -0.017231 0.039670 0.044062 -0.034379 0.013036 0.021343 9.234324 5.988766 0.715300 -1.382060 14.568688 1.169596 7.145518 0.008116 29 C -1.087697 1.258241 10.050529 0.082926 26.301472 0.35992041E+03 0.81279073E+04 7.916578 6.498084 -0.061262 1.997183 0.998853 26.728044 77.043305 0.616508 0.439942 -1.042386 -0.017534 -0.012282 0.046690 0.051364 -0.008114 0.011619 0.008290 0.059470 0.056972 -0.041926 0.010675 0.031251 8.725045 5.878366 0.829903 -1.511291 13.072632 1.158177 7.224136 -0.000980 30 C -0.531315 6.665017 5.632329 0.072136 25.581599 0.34999625E+03 0.78277961E+04 7.640046 6.331419 0.041420 2.016201 0.999737 26.788699 76.178237 0.637617 0.429507 -1.051467 -0.004481 0.038418 0.026471 0.046869 0.007547 -0.019321 0.020475 -0.017494 -0.154696 -0.061545 0.021866 0.039680 8.259564 4.848875 0.225149 1.278699 7.370910 -0.694797 12.558909 0.000813 31 C -0.800355 7.216140 4.395189 -0.124287 29.419996 0.43850787E+03 0.10367577E+05 8.393372 7.091938 0.082016 2.010768 0.999209 29.230108 85.233994 0.602313 0.430114 -1.051954 -0.000156 0.031214 -0.000302 0.031216 0.005584 -0.013058 0.022416 0.015669 -0.019212 -0.032092 0.011162 0.020930 9.058245 5.250107 -0.048178 1.578647 8.066180 -1.235760 13.858447 0.004393 32 C 0.036090 -0.561244 4.206714 -0.083303 35.517264 0.53927316E+03 0.13336710E+05 9.596272 7.873972 -0.237238 1.922862 0.997198 29.152522 85.054567 0.574455 0.431132 -1.058420 0.032873 -0.042916 0.083079 0.099119 0.008134 -0.051154 0.039962 0.068270 -0.163767 -0.092823 0.011514 0.081309 10.887837 6.549264 -0.028412 3.146199 8.937676 -1.886125 17.176570 0.008665 33 C 0.464393 0.198995 5.295923 -0.134058 30.058532 0.43722455E+03 0.10304172E+05 8.444886 7.035560 0.113538 2.015467 0.999428 29.246542 84.460953 0.612172 0.424545 -1.057998 -0.005931 -0.016776 -0.023655 0.029600 -0.000956 -0.010708 0.001411 -0.033564 -0.079167 -0.030645 0.000586 0.030059 9.152911 5.624202 0.426201 2.254754 7.796795 -0.940903 14.037736 0.004612 34 C 0.724245 -0.417620 6.518818 0.089020 25.205451 0.34853264E+03 0.77901669E+04 7.642732 6.359455 0.153855 2.069356 0.999454 26.285628 74.826650 0.629760 0.435139 -1.047608 -0.011068 -0.057411 -0.005061 0.058687 -0.000843 -0.012546 0.030159 0.027702 -0.035249 -0.041311 0.011538 0.029773 8.283240 5.121306 0.506477 1.836947 7.330855 -0.747913 12.397559 0.000771 35 C 3.047636 2.929357 9.770008 0.087432 25.296348 0.33951480E+03 0.75383871E+04 7.619869 6.252840 0.094174 2.048115 0.999563 26.218834 74.368212 0.638792 0.431844 -1.049691 -0.021538 0.019043 0.044661 0.053115 -0.007368 0.004970 -0.015750 0.063888 0.043693 -0.043995 0.014590 0.029405 8.352821 5.516741 0.931976 -1.538575 12.705460 0.593301 6.836261 -0.001346 36 C 2.870211 1.564223 9.734943 -0.129662 30.265814 0.44058551E+03 0.10429892E+05 8.546998 7.098872 -0.000233 1.982568 0.998883 29.364345 85.703160 0.603221 0.428923 -1.052595 -0.004899 -0.015819 0.027648 0.032228 -0.018032 0.005447 0.011353 0.030710 0.029970 -0.032417 0.013722 0.018695 9.373227 6.318586 1.464946 -1.591318 14.280659 0.755678 7.520436 0.006790 37 C 2.254232 0.900320 10.786896 -0.093903 35.613402 0.53929005E+03 0.13334151E+05 9.610488 7.870350 -0.258533 1.915823 0.996895 29.171219 85.035412 0.575130 0.430722 -1.058916 0.028687 0.091373 0.007246 0.096045 -0.035916 0.024271 -0.013582 0.138914 0.072394 -0.090764 0.011529 0.079235 11.002851 7.160038 1.647112 -1.727368 17.655673 1.027711 8.192842 0.008012 38 C 4.720395 4.095954 0.921554 -0.124482 29.684007 0.43456768E+03 0.10251935E+05 8.425115 7.033263 0.050726 1.999881 0.999125 29.266590 85.265246 0.608233 0.426862 -1.053883 0.005100 -0.016723 -0.020174 0.026696 -0.007162 -0.000499 -0.017230 0.039671 0.044063 -0.034379 0.013037 0.021342 9.234346 5.988779 0.715296 -1.382061 14.568729 1.169607 7.145530 0.008104 39 C 4.918381 5.469256 0.907309 0.082926 26.301484 0.35992051E+03 0.81279096E+04 7.916577 6.498082 -0.061258 1.997184 0.998853 26.728050 77.043301 0.616508 0.439942 -1.042387 0.017534 0.012281 -0.046690 0.051364 -0.008114 0.011619 0.008289 0.059469 0.056973 -0.041926 0.010675 0.031251 8.725044 5.878364 0.829903 -1.511292 13.072632 1.158177 7.224137 -0.000963 40 C 4.361999 0.062480 5.325509 0.072135 25.581525 0.34999490E+03 0.78277502E+04 7.640012 6.331392 0.041463 2.016215 0.999737 26.788573 76.177542 0.637621 0.429505 -1.051469 0.004480 -0.038417 -0.026471 0.046869 0.007546 -0.019318 0.020472 -0.017496 -0.154687 -0.061540 0.021862 0.039678 8.259532 4.848853 0.225145 1.278700 7.370868 -0.694793 12.558874 0.000804 41 C 4.631039 -0.488643 6.562649 -0.124286 29.419969 0.43850778E+03 0.10367574E+05 8.393368 7.091939 0.082019 2.010770 0.999209 29.230090 85.233925 0.602313 0.430114 -1.051954 0.000156 -0.031214 0.000303 0.031216 0.005584 -0.013057 0.022415 0.015671 -0.019211 -0.032091 0.011161 0.020930 9.058238 5.250108 -0.048178 1.578644 8.066181 -1.235759 13.858425 0.004397 42 C 3.794594 7.288741 6.751124 -0.083300 35.517185 0.53927178E+03 0.13336670E+05 9.596266 7.873967 -0.237239 1.922863 0.997198 29.152480 85.054462 0.574454 0.431133 -1.058419 -0.032872 0.042916 -0.083079 0.099118 0.008133 -0.051154 0.039963 0.068271 -0.163771 -0.092825 0.011514 0.081310 10.887829 6.549259 -0.028411 3.146194 8.937673 -1.886122 17.176555 0.008661 43 C 3.366291 6.528502 5.661915 -0.134057 30.058556 0.43722501E+03 0.10304186E+05 8.444895 7.035568 0.113541 2.015468 0.999428 29.246553 84.461030 0.612171 0.424546 -1.057998 0.005931 0.016775 0.023655 0.029600 -0.000956 -0.010707 0.001411 -0.033562 -0.079167 -0.030644 0.000585 0.030058 9.152923 5.624210 0.426201 2.254759 7.796798 -0.940901 14.037761 0.004621 44 C 3.106439 7.145117 4.439020 0.089018 25.205496 0.34853318E+03 0.77901776E+04 7.642729 6.359451 0.153877 2.069362 0.999454 26.285609 74.826450 0.629762 0.435137 -1.047610 0.011067 0.057411 0.005061 0.058686 -0.000843 -0.012546 0.030158 0.027700 -0.035249 -0.041310 0.011538 0.029772 8.283239 5.121299 0.506474 1.836940 7.330862 -0.747930 12.397558 0.000761 45 N 1.190516 3.057112 0.135877 -0.217457 34.874041 0.54513303E+03 0.13331811E+05 8.957450 7.593672 -0.079810 1.999678 0.998512 28.006836 77.655625 0.631375 0.396673 -1.095795 0.020313 0.152626 0.002200 0.153987 -0.005492 -0.017904 0.006867 0.097357 0.201236 -0.082760 0.009676 0.073084 9.868033 6.980207 0.623980 -2.160801 14.079934 0.847429 8.543959 0.057606 46 N -0.184819 7.408868 6.696335 -0.237713 35.654623 0.56285294E+03 0.13889943E+05 9.114673 7.724634 -0.122786 1.969655 0.999021 28.792121 80.463341 0.624322 0.397550 -1.094066 -0.036344 0.084193 -0.135349 0.163490 0.038337 -0.014415 0.065986 -0.024135 -0.100805 -0.087464 0.007863 0.079601 9.984373 6.125110 1.041754 1.135533 8.779641 -0.577101 15.048368 0.049943 47 N 2.640168 3.670385 10.821961 -0.217452 34.873761 0.54512759E+03 0.13331643E+05 8.957401 7.593632 -0.079809 1.999682 0.998512 28.006685 77.655073 0.631376 0.396673 -1.095795 -0.020313 -0.152625 -0.002201 0.153987 -0.005493 -0.017904 0.006866 0.097356 0.201233 -0.082760 0.009676 0.073084 9.867977 6.980171 0.623978 -2.160791 14.079845 0.847415 8.543916 0.057598 48 N 4.015503 -0.681371 4.261503 -0.237692 35.653427 0.56282864E+03 0.13889178E+05 9.114444 7.724443 -0.122749 1.969677 0.999021 28.791446 80.460677 0.624333 0.397548 -1.094069 0.036343 -0.084190 0.135346 0.163485 0.038332 -0.014412 0.065982 -0.024141 -0.100808 -0.087457 0.007859 0.079599 9.984116 6.124949 1.041721 1.135494 8.779461 -0.577090 15.047939 0.049948 49 O 0.698581 0.943050 2.078702 -0.749391 46.446339 0.83265347E+03 0.22373886E+05 10.437697 9.079682 -0.195773 1.937616 0.996551 31.718863 88.718219 0.613933 0.371286 -1.127224 0.032188 0.029799 -0.017326 0.047162 0.002652 -0.029409 0.016123 -0.017137 -0.016222 -0.038663 0.009028 0.029634 11.489959 12.796425 3.163680 -3.970085 9.713264 -3.407895 11.960189 0.057225 50 O 0.589278 8.291521 0.061364 -0.797937 59.065528 0.10410652E+04 0.29630695E+05 12.341916 10.167323 -0.433926 1.840544 0.997669 33.584098 97.211512 0.577931 0.372363 -1.124507 -0.040972 0.012255 0.000135 0.042765 -0.011718 0.000361 0.001583 -0.029394 0.078219 -0.031846 0.005667 0.026178 14.616101 20.652859 -6.596234 1.816197 14.486746 -1.459540 8.708699 0.041980 51 O 5.724335 8.124156 1.826672 -0.784787 49.394901 0.98420069E+03 0.27575497E+05 10.853360 9.877029 -0.351490 1.874442 0.997048 32.906022 93.989007 0.588120 0.371707 -1.126885 0.004801 -0.050764 -0.019586 0.054622 0.016137 0.011304 -0.013214 -0.041325 -0.004344 -0.032936 0.003136 0.029800 11.689100 9.165830 1.256948 1.996442 10.973023 3.281905 14.928447 0.053521 52 O 2.493306 7.782099 1.660112 -0.755696 50.108363 0.90588647E+03 0.24831277E+05 10.980568 9.455938 -0.258780 1.919975 0.995934 31.778088 89.433457 0.603690 0.370141 -1.129405 0.009158 0.008328 0.045768 0.047412 0.003644 0.012984 -0.018614 -0.005739 0.018473 -0.023536 -0.000461 0.023997 12.235745 11.590786 2.077386 5.458436 9.316507 2.184319 15.799943 0.057257 53 O 0.065666 5.491936 10.130521 -0.792652 50.398402 0.99332098E+03 0.27969488E+05 11.129936 9.989965 -0.425981 1.842194 0.997044 33.603154 97.057248 0.577353 0.376764 -1.120104 0.025909 0.013186 -0.030807 0.042358 0.001367 -0.009668 -0.008415 -0.038234 0.024653 -0.025985 0.004284 0.021701 12.207500 13.192246 1.556452 -2.094694 11.340927 -3.805461 12.089327 0.049118 54 O 5.784043 1.101306 2.964095 -0.753537 37.587630 0.74432206E+03 0.19403996E+05 8.890139 8.468138 0.113119 2.033656 0.998034 31.203437 85.339977 0.650324 0.361282 -1.137488 -0.018255 0.068963 -0.012329 0.072396 0.002048 -0.003358 0.002090 0.044325 -0.034519 -0.017393 -0.010884 0.028277 9.103511 11.774231 -1.205688 -0.432530 7.793031 -0.381525 7.743272 0.056663 55 O 3.132103 5.784447 8.879136 -0.749392 46.446757 0.83266190E+03 0.22374182E+05 10.437780 9.079742 -0.195818 1.937601 0.996551 31.718989 88.718868 0.613929 0.371287 -1.127222 -0.032184 -0.029799 0.017328 0.047160 0.002652 -0.029414 0.016124 -0.017145 -0.016214 -0.038668 0.009030 0.029638 11.490061 12.796531 3.163716 -3.970149 9.713333 -3.407939 11.960319 0.057223 56 O 3.241406 -1.564024 10.896474 -0.797933 59.065131 0.10410572E+04 0.29630402E+05 12.341848 10.167273 -0.433916 1.840549 0.997669 33.583972 97.210979 0.577933 0.372362 -1.124508 0.040970 -0.012256 -0.000137 0.042764 -0.011717 0.000360 0.001581 -0.029394 0.078219 -0.031846 0.005667 0.026178 14.616011 20.652662 -6.596192 1.816169 14.486712 -1.459536 8.708659 0.041980 57 O -1.893651 -1.396659 9.131166 -0.784799 49.395746 0.98422152E+03 0.27576233E+05 10.853491 9.877138 -0.351485 1.874438 0.997049 32.906353 93.990278 0.588116 0.371707 -1.126884 -0.004804 0.050766 0.019586 0.054625 0.016139 0.011304 -0.013216 -0.041332 -0.004344 -0.032939 0.003135 0.029804 11.689250 9.165928 1.256978 1.996478 10.973179 3.281958 14.928643 0.053519 58 O 1.337378 -1.054602 9.297726 -0.755714 50.110003 0.90592228E+03 0.24832518E+05 10.980837 9.456151 -0.258790 1.919963 0.995935 31.778642 89.435654 0.603681 0.370143 -1.129403 -0.009157 -0.008325 -0.045769 0.047413 0.003644 0.012984 -0.018618 -0.005737 0.018473 -0.023539 -0.000462 0.024001 12.236066 11.591075 2.077420 5.458603 9.316717 2.184351 15.800406 0.057255 59 O 3.765018 1.235561 0.827317 -0.792630 50.396844 0.99328005E+03 0.27968028E+05 11.129683 9.989731 -0.425960 1.842210 0.997044 33.602503 97.054612 0.577363 0.376762 -1.120106 -0.025908 -0.013187 0.030809 0.042359 0.001365 -0.009672 -0.008416 -0.038234 0.024678 -0.025991 0.004288 0.021703 12.207220 13.191827 1.556384 -2.094638 11.340677 -3.805413 12.089156 0.049122 60 O -1.953359 5.626191 7.993743 -0.753558 37.588836 0.74435345E+03 0.19405030E+05 8.890355 8.468342 0.113087 2.033638 0.998034 31.203938 85.341981 0.650313 0.361284 -1.137485 0.018253 -0.068967 0.012328 0.072399 0.002049 -0.003357 0.002090 0.044311 -0.034504 -0.017389 -0.010879 0.028268 9.103733 11.774503 -1.205736 -0.432566 7.793211 -0.381549 7.743483 0.056660 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.996170 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= 1531 The rms potential error without charges in kcal/mol is= 3.74783 The rms potential error with partial charges in kcal/mol is= 0.78844 The RRMSE value at monopole order= 0.21037 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.78201 The RRMSE value at monopole order with cloud penetration is= 0.20866 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33846 The RRMSE value at dipole order= 0.09031 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33878 The RRMSE value at dipole order with cloud penetration= 0.09039 ****************************************************** 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.