102 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.449800 0.000000 0.000000 }, { 6.224905 12.333861 0.000000 }, { 6.224929 2.149922 13.006742 }] Cd 16.362541 1.881958 7.934503 1.035507 Cd 16.362551 7.509856 11.575610 1.035476 Cd 8.537093 12.601825 5.072239 1.035528 Cd 8.537083 6.973927 1.431132 1.035455 Cd 15.155787 4.695907 9.755057 1.178642 Cd 9.743847 9.787876 3.251685 1.178669 C 14.761743 3.575385 6.438337 0.628287 C 13.864111 4.453512 5.609808 -0.041079 C 12.184630 4.690325 3.908526 -0.087632 C 17.565446 2.238526 10.341661 0.617748 C 18.153080 2.206388 11.721676 -0.024654 C 13.029972 3.886495 4.664218 -0.091257 C 11.179930 6.934341 3.351837 0.616446 C 12.172181 6.058817 4.114032 -0.022767 C 17.871717 3.221000 12.621742 -0.090741 C 13.859132 5.832030 5.808811 -0.082852 C 13.022504 6.633823 5.055721 -0.090154 C 12.729952 13.470778 12.101473 -0.086901 C 8.536829 3.666506 0.065034 0.626681 C 7.639200 2.788379 0.893563 -0.041207 C 5.959726 2.551567 2.594845 -0.088864 C 17.565446 7.153288 9.168452 0.615426 C 18.153073 7.185426 7.788437 -0.022849 C 6.805066 3.355396 1.839153 -0.090433 C 11.179932 12.641411 3.151534 0.616181 C 5.947275 1.183074 2.389339 -0.022608 C 17.871705 6.170814 6.888371 -0.092719 C 7.634219 1.409861 0.694560 -0.084010 C 6.797594 0.608069 1.447650 -0.088993 C 18.954840 8.254896 7.408640 -0.087488 C 10.137891 10.908398 6.568405 0.628294 C 11.035523 10.030271 7.396934 -0.041226 C 12.715004 9.793458 9.098216 -0.087595 C 7.334188 12.245257 2.665081 0.617742 C 6.746554 12.277395 1.285066 -0.024408 C 11.869662 10.597288 8.342524 -0.091054 C 13.719704 7.549442 9.654905 0.616452 C 12.727453 8.424966 8.892710 -0.022778 C 7.027917 11.262783 0.385000 -0.090987 C 11.040502 8.651753 7.197931 -0.082835 C 11.877130 7.849960 7.951021 -0.090159 C 12.169682 1.013005 0.905269 -0.086966 C 16.362805 10.817277 12.941708 0.626630 C 17.260434 11.695404 12.113179 -0.041239 C 18.939908 11.932216 10.411897 -0.088729 C 7.334188 7.330495 3.838290 0.615422 C 6.746561 7.298357 5.218305 -0.023050 C 18.094568 11.128387 11.167589 -0.090643 C 13.719702 1.842372 9.855208 0.616176 C 18.952359 13.300709 10.617403 -0.022557 C 7.027929 8.312969 6.118371 -0.092618 C 17.265415 13.073922 12.312182 -0.084121 C 18.102040 13.875714 11.559092 -0.089007 C 5.944794 6.228887 5.598102 -0.087125 O 14.973389 2.392781 6.065044 -0.573231 O 15.309537 4.034050 7.477576 -0.599589 O 10.515109 6.390023 2.446568 -0.584301 O 16.878217 3.216250 9.981374 -0.612499 O 11.116438 8.147268 3.705621 -0.593929 O 11.524806 13.600570 9.588570 -0.538617 O 8.748477 4.849110 0.438327 -0.572290 O 15.309547 5.357764 12.032537 -0.598365 O 4.290210 0.851868 4.056803 -0.584292 O 16.878217 6.175563 9.528739 -0.610860 O 11.116437 11.428484 2.797750 -0.593706 O 17.749705 8.125105 9.921543 -0.538021 O 9.926245 12.091002 6.941698 -0.573246 O 9.590097 10.449733 5.529166 -0.599580 O 14.384525 8.093760 10.560174 -0.584316 O 8.021417 11.267533 3.025368 -0.612439 O 13.783196 6.336515 9.301121 -0.593916 O 13.374828 0.883213 3.418172 -0.538720 O 16.151157 9.634673 12.568415 -0.572297 O 9.590087 9.126019 0.974205 -0.598378 O 20.609424 13.631915 8.949939 -0.584310 O 8.021417 8.308220 3.478003 -0.610824 O 13.783197 3.055299 10.208992 -0.593723 O 7.149929 6.358678 3.085199 -0.537968 H 11.504620 4.221840 3.122529 0.102679 H 13.034702 2.757870 4.503324 0.104871 H 17.215425 4.097823 12.305418 0.102446 H 14.544496 6.297328 6.591947 0.104542 H 13.027547 7.764105 5.204258 0.110878 H 12.961018 12.639013 11.356967 0.107171 H 5.279720 3.020051 3.380842 0.103173 H 6.809922 4.484021 2.000047 0.104561 H 17.215290 5.293990 7.204695 0.103300 H 14.544508 3.094485 12.918166 0.104736 H 13.027541 11.811647 1.299113 0.110670 H 19.185786 9.086662 8.153146 0.107371 H 13.395014 10.261943 9.884213 0.102668 H 11.863251 11.726025 8.501857 0.104770 H 7.683587 10.383346 0.695210 0.102536 H 10.355138 8.186455 6.414795 0.104525 H 11.872087 6.719678 7.802484 0.110880 H 11.939985 1.843795 1.651336 0.107310 H 19.619914 11.463732 9.625900 0.103167 H 18.088280 9.999650 11.008256 0.104739 H 7.684344 9.189793 5.802047 0.103274 H 10.355126 11.389298 0.088576 0.104725 H 11.870662 2.671879 11.709059 0.110783 H 5.714969 5.398097 4.852035 0.107189 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 Cd 16.362541 1.881958 7.934503 1.035507 145.725010 0.34172993E+04 0.12276088E+06 21.186863 18.168528 0.815182 1.987878 0.999092 74.725725 196.947966 0.470697 0.362233 -1.207522 -0.009664 -0.069139 -0.032192 0.076876 0.055117 -0.068982 -0.031043 0.026408 0.020205 -0.070159 -0.037562 0.107721 24.819426 19.718964 -2.860290 4.474660 24.748618 2.172182 29.990697 -0.000010 2 Cd 16.362551 7.509856 11.575610 1.035476 145.962216 0.34239045E+04 0.12306455E+06 21.215518 18.191134 0.807916 1.985609 0.999114 74.757096 197.120403 0.470182 0.362434 -1.207286 -0.009803 0.069552 0.031879 0.077135 -0.055626 0.069313 -0.031239 0.027744 0.019348 -0.070414 -0.038138 0.108552 24.855732 19.744709 2.863510 -4.482359 24.784934 2.179131 30.037553 -0.000010 3 Cd 8.537093 12.601825 5.072239 1.035528 145.720401 0.34172737E+04 0.12275973E+06 21.186388 18.168466 0.815144 1.987867 0.999092 74.725406 196.946928 0.470698 0.362233 -1.207522 0.009635 0.069182 0.032189 0.076910 0.055096 -0.068961 -0.031093 0.026445 0.020200 -0.070101 -0.037622 0.107723 24.818477 19.718821 -2.859602 4.475291 24.745631 2.171023 29.990978 -0.000010 4 Cd 8.537083 6.973927 1.431132 1.035455 145.973444 0.34242584E+04 0.12308045E+06 21.216655 18.192154 0.807810 1.985566 0.999114 74.758563 197.126833 0.470165 0.362437 -1.207283 0.009818 -0.069586 -0.031866 0.077162 -0.055606 0.069291 -0.031221 0.027768 0.019347 -0.070389 -0.038126 0.108516 24.856849 19.745481 2.863363 -4.482642 24.784542 2.177473 30.040523 -0.000010 5 Cd 15.155787 4.695907 9.755057 1.178642 198.705428 0.39821013E+04 0.14779351E+06 25.475974 19.591579 0.423906 1.897068 0.999378 72.024737 189.440046 0.456568 0.361458 -1.214979 0.028709 -0.000031 -0.000013 0.028709 0.000286 0.000099 -0.029656 0.188206 0.066800 -0.111797 0.028827 0.082970 32.071095 23.857723 -0.001623 0.000950 42.582409 -0.475693 29.773152 0.000002 6 Cd 9.743847 9.787876 3.251685 1.178669 198.697818 0.39821985E+04 0.14779812E+06 25.475226 19.591759 0.423581 1.896982 0.999376 72.024597 189.440763 0.456567 0.361456 -1.214980 -0.028736 0.000037 -0.000018 0.028736 0.000292 0.000099 -0.029665 0.188188 0.066839 -0.111797 0.028843 0.082955 32.068566 23.855595 0.001276 -0.001991 42.580166 -0.474192 29.769938 0.000002 7 C 14.761743 3.575385 6.438337 0.628287 24.957959 0.24095904E+03 0.49571808E+04 7.914949 5.536753 -0.060551 2.041945 0.999417 22.115087 62.272074 0.624045 0.477088 -1.014245 0.039467 -0.038917 0.036644 0.066445 0.059384 -0.087412 -0.005736 0.083266 -0.028268 -0.094143 -0.032634 0.126777 9.815265 7.774176 -2.885798 3.611219 11.547912 -0.208206 10.123707 -0.000003 8 C 13.864111 4.453512 5.609808 -0.041079 38.824523 0.44703004E+03 0.10520487E+05 9.952541 7.030411 0.021897 2.007325 0.999128 27.678640 78.084532 0.627698 0.414626 -1.071690 -0.031275 0.029929 -0.027170 0.051109 -0.016754 -0.016102 -0.006951 0.023756 0.047204 -0.032455 0.005045 0.027410 12.403271 11.297712 -3.912332 6.014412 14.721849 -1.759138 11.190251 -0.000002 9 C 12.184630 4.690325 3.908526 -0.087632 38.504370 0.48078645E+03 0.11555448E+05 9.799584 7.249223 0.061626 1.980569 0.999559 29.863688 85.931879 0.621741 0.409885 -1.071732 0.020017 0.013896 0.021106 0.032237 0.012545 -0.003702 0.010293 0.034219 0.024809 -0.028594 0.011496 0.017098 11.524742 10.502050 -3.553790 4.905707 14.391480 -0.865327 9.680696 -0.000005 10 C 17.565446 2.238526 10.341661 0.617748 24.554961 0.23873625E+03 0.48879807E+04 7.799327 5.483744 -0.049129 2.045523 0.999486 21.940634 61.137095 0.633326 0.472354 -1.019295 -0.021765 0.006596 -0.050208 0.055118 0.060238 -0.066647 -0.028388 0.061306 -0.187532 -0.091531 -0.034628 0.126159 9.619313 7.512892 -2.360086 3.907424 8.756560 0.517785 12.588488 -0.000004 11 C 18.153080 2.206388 11.721676 -0.024654 38.276388 0.43395991E+03 0.10127175E+05 9.847965 6.912150 -0.026348 1.995643 0.999093 27.319700 76.495030 0.635710 0.412865 -1.073915 0.016198 0.000462 0.043000 0.045952 0.021103 -0.003095 -0.010811 0.021673 0.006441 -0.026892 0.001187 0.025705 12.397885 10.250608 -3.554990 5.912261 9.776945 -0.030865 17.166101 -0.000003 12 C 13.029972 3.886495 4.664218 -0.091257 39.737976 0.48396275E+03 0.11669197E+05 10.073060 7.312623 0.048977 1.980450 0.999538 29.941805 86.737291 0.613072 0.414348 -1.067163 0.004066 0.042223 -0.000460 0.042421 0.003624 -0.034128 0.013751 -0.009285 -0.005306 -0.040205 0.006740 0.033465 11.980352 10.922651 -3.122911 5.434683 14.325584 -0.361127 10.692820 -0.000012 13 C 11.179930 6.934341 3.351837 0.616446 24.279389 0.25034978E+03 0.51803937E+04 7.714777 5.608684 -0.029649 2.047036 0.999305 22.187534 61.895804 0.628181 0.471201 -1.021217 -0.034173 0.041387 -0.031342 0.062153 0.045630 -0.087143 -0.019988 0.060984 0.070422 -0.079583 -0.041868 0.121452 9.367449 8.850895 -2.627612 4.151126 10.536303 -0.236639 8.715149 -0.000003 14 C 12.172181 6.058817 4.114032 -0.022767 38.886694 0.44588605E+03 0.10477105E+05 9.966156 7.015248 -0.063535 1.979816 0.999053 27.578059 77.504174 0.629789 0.413898 -1.073158 0.030836 -0.023394 0.024868 0.046006 -0.003250 -0.022402 -0.010701 0.023704 0.047090 -0.026636 -0.007179 0.033815 12.531267 12.393718 -4.538585 6.326671 14.401714 -1.807933 10.798370 -0.000006 15 C 17.871717 3.221000 12.621742 -0.090741 38.837197 0.49258287E+03 0.11923746E+05 9.948929 7.384081 0.080221 1.990984 0.999518 29.926692 86.725076 0.609576 0.415092 -1.067207 0.017937 -0.031673 0.006359 0.036950 0.000809 -0.008170 -0.017782 0.018398 -0.068773 -0.033011 0.009793 0.023219 11.779621 9.982290 -3.713714 4.538178 10.188984 0.339649 15.167589 -0.000005 16 C 13.859132 5.832030 5.808811 -0.082852 38.364147 0.49299163E+03 0.11944085E+05 9.841430 7.379929 0.034356 1.975583 0.999502 29.986369 87.125782 0.610234 0.414282 -1.067016 -0.028466 -0.020077 -0.015917 0.038299 0.017943 -0.010858 0.013457 0.023232 0.060561 -0.036583 0.010691 0.025893 11.597716 10.871565 -3.408028 4.956030 13.938844 -0.984662 9.982740 -0.000003 17 C 13.022504 6.633823 5.055721 -0.090154 37.250958 0.48252615E+03 0.11624358E+05 9.617039 7.285982 -0.000258 1.963599 0.999448 29.971314 86.746747 0.616270 0.412560 -1.068461 -0.008684 -0.031863 -0.005843 0.033538 0.005561 -0.030115 0.000792 -0.015372 -0.016831 -0.035797 0.010146 0.025651 11.213806 10.969907 -3.079613 5.376509 12.283224 -0.910760 10.388286 -0.000003 18 C 12.729952 13.470778 12.101473 -0.086901 38.752130 0.48193863E+03 0.11576962E+05 9.829500 7.243534 0.115369 1.998680 0.999547 29.710830 85.153800 0.624544 0.408263 -1.074010 -0.008351 0.028003 0.019549 0.035157 0.010852 -0.016058 0.018648 0.000360 -0.019410 -0.031634 0.013756 0.017878 11.696104 10.252852 -3.879714 5.155885 10.004919 -0.374425 14.830540 -0.000005 19 C 8.536829 3.666506 0.065034 0.626681 24.963443 0.24104081E+03 0.49587157E+04 7.912124 5.535163 -0.058102 2.042615 0.999423 22.117262 62.253975 0.624635 0.476652 -1.014593 0.038703 0.037960 -0.035752 0.064939 -0.059573 0.087992 -0.006221 0.084371 -0.029077 -0.094331 -0.033498 0.127829 9.811354 7.770803 2.884211 -3.609061 11.544035 -0.207409 10.119223 -0.000002 20 C 7.639200 2.788379 0.893563 -0.041207 38.817486 0.44699004E+03 0.10518439E+05 9.947520 7.027521 0.027802 2.009033 0.999147 27.679550 78.061871 0.628225 0.414322 -1.071976 -0.031402 -0.030616 0.027056 0.051531 0.016706 0.016493 -0.006561 0.023837 0.046883 -0.032322 0.004506 0.027816 12.395968 11.290181 3.908114 -6.009606 14.714314 -1.755831 11.183408 -0.000002 21 C 5.959726 2.551567 2.594845 -0.088864 38.542483 0.48136537E+03 0.11572908E+05 9.805888 7.253616 0.054583 1.978426 0.999561 29.882045 85.999446 0.621545 0.409888 -1.071724 0.020016 -0.014760 -0.021727 0.033024 -0.012132 0.003566 0.010117 0.035278 0.027104 -0.028951 0.012029 0.016922 11.532401 10.508878 3.557893 -4.908636 14.402185 -0.866962 9.686140 -0.000005 22 C 17.565446 7.153288 9.168452 0.615426 24.621416 0.23945595E+03 0.49063044E+04 7.811605 5.490999 -0.053900 2.043485 0.999510 21.976447 61.255111 0.633095 0.472181 -1.019410 -0.021079 -0.005862 0.049011 0.053672 -0.060815 0.066831 -0.027711 0.061684 -0.187336 -0.091544 -0.034994 0.126539 9.636083 7.525344 2.363820 -3.916795 8.769387 0.518571 12.613517 -0.000004 23 C 18.153073 7.185426 7.788437 -0.022849 38.203726 0.43294597E+03 0.10097707E+05 9.837082 6.904925 -0.028134 1.995507 0.999108 27.285560 76.379954 0.635919 0.412967 -1.073838 0.017293 0.000551 -0.043055 0.046402 -0.020375 0.003159 -0.011189 0.020589 0.004338 -0.025948 0.000610 0.025338 12.384239 10.238480 3.548856 -5.905938 9.764275 -0.030492 17.149962 -0.000003 24 C 6.805066 3.355396 1.839153 -0.090433 39.737898 0.48391629E+03 0.11668304E+05 10.075082 7.313824 0.047601 1.980131 0.999516 29.938810 86.741750 0.612800 0.414524 -1.067004 0.003655 -0.041514 0.001035 0.041688 -0.003508 0.034071 0.013615 -0.008839 -0.004988 -0.039952 0.006449 0.033502 11.982855 10.924543 3.124155 -5.435268 14.329661 -0.361070 10.694361 -0.000011 25 C 11.179932 12.641411 3.151534 0.616181 24.278208 0.25035079E+03 0.51803201E+04 7.713541 5.608049 -0.028618 2.047329 0.999315 22.188519 61.894097 0.628337 0.471092 -1.021295 -0.034363 -0.040706 0.031560 0.061918 -0.046304 0.087055 -0.019707 0.061121 0.069497 -0.080141 -0.041357 0.121498 9.365629 8.848818 2.626785 -4.150088 10.534276 -0.236354 8.713794 -0.000003 26 C 5.947275 1.183074 2.389339 -0.022608 38.866047 0.44564161E+03 0.10469373E+05 9.960782 7.011943 -0.060011 1.980883 0.999081 27.570701 77.462760 0.630157 0.413735 -1.073320 0.030592 0.024358 -0.024593 0.046195 0.003684 0.022247 -0.010611 0.023800 0.049660 -0.027045 -0.006963 0.034008 12.523881 12.385524 4.534799 -6.322051 14.393974 -1.805668 10.792144 -0.000006 27 C 17.871705 6.170814 6.888371 -0.092719 38.928281 0.49407361E+03 0.11968980E+05 9.963635 7.394856 0.075030 1.988981 0.999569 29.972291 86.893035 0.609174 0.415049 -1.067225 0.017738 0.032127 -0.006367 0.037247 -0.001475 0.008655 -0.017469 0.017583 -0.068736 -0.032723 0.009280 0.023444 11.797507 9.997307 3.718228 -4.547025 10.201473 0.340496 15.193742 -0.000005 28 C 7.634219 1.409861 0.694560 -0.084010 38.388558 0.49338753E+03 0.11955745E+05 9.843582 7.381210 0.033719 1.975268 0.999492 30.001231 87.168622 0.610407 0.414093 -1.067167 -0.028003 0.020124 0.015903 0.037974 -0.017978 0.011157 0.013385 0.023578 0.061981 -0.036917 0.010469 0.026448 11.600333 10.874010 3.408027 -4.957668 13.941573 -0.983845 9.985418 -0.000003 29 C 6.797594 0.608069 1.447650 -0.088993 37.208440 0.48182448E+03 0.11603251E+05 9.610412 7.280995 -0.007654 1.961403 0.999397 29.948240 86.664717 0.616441 0.412595 -1.068436 -0.008633 0.031846 0.005975 0.033532 -0.004911 0.029991 0.001196 -0.015834 -0.014674 -0.035583 0.010307 0.025276 11.205893 10.960997 3.076885 -5.371552 12.276339 -0.909242 10.380343 -0.000003 30 C 18.954840 8.254896 7.408640 -0.087488 38.772970 0.48208855E+03 0.11581277E+05 9.832578 7.244692 0.115421 1.998706 0.999496 29.714211 85.161642 0.624500 0.408267 -1.074025 -0.007679 -0.027413 -0.021248 0.035523 -0.011190 0.016107 0.019006 -0.000178 -0.019159 -0.032073 0.013810 0.018263 11.700654 10.255653 3.877877 -5.160024 10.004619 -0.373683 14.841690 -0.000005 31 C 10.137891 10.908398 6.568405 0.628294 24.956855 0.24095652E+03 0.49571142E+04 7.914645 5.536697 -0.060663 2.041905 0.999418 22.115070 62.271858 0.624053 0.477083 -1.014248 -0.039464 0.038907 -0.036646 0.066439 0.059371 -0.087420 -0.005744 0.083247 -0.028285 -0.094135 -0.032640 0.126775 9.814640 7.773684 -2.885068 3.611107 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5.906332 7.618326 1.549188 12.665707 -0.000003 70 O 8.021417 11.267533 3.025368 -0.612439 45.824312 0.63203754E+03 0.15856923E+05 10.248543 7.846528 0.077577 2.054408 0.995946 29.094123 78.708599 0.668323 0.365295 -1.131481 -0.040304 0.006623 -0.032692 0.052316 0.018460 -0.025463 -0.049695 0.010576 -0.158572 -0.079802 0.011514 0.068288 12.421281 11.688002 -5.871163 3.903891 14.733345 -3.076315 10.842494 -0.000002 71 O 13.783196 6.336515 9.301121 -0.593916 37.074068 0.54395184E+03 0.13102000E+05 8.753146 7.167278 0.481452 2.194340 0.997788 28.034197 73.531214 0.718042 0.354144 -1.143975 -0.020229 0.027878 0.010359 0.035968 0.018631 -0.062384 0.011090 -0.060846 -0.055846 -0.085804 0.037838 0.047966 10.081662 7.356517 -3.464791 0.859426 15.807674 0.585322 7.080796 -0.000002 72 O 13.374828 0.883213 3.418172 -0.538720 33.733843 0.46590664E+03 0.10791791E+05 8.254092 6.605930 0.525209 2.224806 0.997710 26.864463 69.012008 0.752855 0.351237 -1.146775 0.001314 -0.001955 -0.029996 0.030089 0.030538 -0.023688 0.040234 -0.006902 -0.038202 -0.064278 0.020004 0.044274 9.450205 6.254735 -1.276514 0.983305 11.264910 4.518149 10.830970 -0.000007 73 O 16.151157 9.634673 12.568415 -0.572297 46.712253 0.61712699E+03 0.15360852E+05 10.370054 7.730937 0.136232 2.086977 0.996166 28.298871 75.772928 0.677555 0.363179 -1.135327 0.015351 0.035156 -0.013464 0.040655 -0.003125 0.054105 0.006932 -0.023853 -0.070562 -0.067786 0.024090 0.043696 12.781419 7.685121 3.686844 -0.212087 20.115813 3.941218 10.543322 0.000000 74 O 9.590087 9.126019 0.974205 -0.598378 47.873026 0.69413535E+03 0.17785305E+05 10.515458 8.210339 -0.007475 2.029571 0.994904 29.089812 78.913284 0.656417 0.364174 -1.135050 0.025004 0.016628 -0.037353 0.047926 -0.047333 0.010314 0.015019 0.080436 0.045068 -0.073280 0.018429 0.054851 12.521469 9.371211 -0.874547 -4.593288 10.713441 2.237506 17.479757 0.000002 75 O 20.609424 13.631915 8.949939 -0.584310 38.147772 0.56486571E+03 0.13750430E+05 9.002036 7.376655 0.294249 2.134050 0.996944 28.170809 74.559966 0.696514 0.361248 -1.137005 -0.018292 0.015775 0.014538 0.028193 -0.056380 0.008684 0.005142 0.086578 0.105279 -0.089205 0.034109 0.055095 10.342991 10.740882 -0.579359 -5.907543 7.619973 1.549733 12.668117 -0.000003 76 O 8.021417 8.308220 3.478003 -0.610824 45.733359 0.63052829E+03 0.15808855E+05 10.233382 7.835727 0.073520 2.053688 0.995901 29.065529 78.593694 0.668998 0.365162 -1.131637 -0.040775 -0.007584 0.032562 0.052729 -0.018066 0.025744 -0.049786 0.009666 -0.160871 -0.080462 0.012085 0.068377 12.402161 11.669136 5.860342 -3.897221 14.709076 -3.069126 10.828271 -0.000002 77 O 13.783197 3.055299 10.208992 -0.593723 37.099120 0.54442583E+03 0.13116939E+05 8.758916 7.172067 0.479660 2.193786 0.997736 28.040734 73.570452 0.717515 0.354308 -1.143784 -0.020338 -0.028235 -0.010443 0.036331 -0.018555 0.062623 0.011273 -0.061278 -0.054793 -0.086091 0.038229 0.047862 10.088045 7.360928 3.467151 -0.859819 15.817649 0.585926 7.085559 -0.000001 78 O 7.149929 6.358678 3.085199 -0.537968 33.698186 0.46529975E+03 0.10774168E+05 8.248043 6.601510 0.529018 2.226359 0.997728 26.849886 68.962011 0.753130 0.351225 -1.146791 0.001370 0.002391 0.030575 0.030699 -0.030578 0.024199 0.040254 -0.007571 -0.038077 -0.064618 0.020288 0.044330 9.442708 6.249726 1.274854 -0.981555 11.256006 4.515039 10.822392 -0.000007 79 H 11.504620 4.221840 3.122529 0.102679 1.903965 0.15798614E+02 0.18039279E+03 2.348401 2.172077 -1.238781 2.220817 0.997206 4.193911 11.898533 0.479009 1.119857 -0.747072 -0.033505 -0.023562 -0.037428 0.055485 0.007487 0.018095 0.010876 -0.010398 -0.007553 -0.021535 -0.002862 0.024397 2.436111 2.415710 0.223400 0.749520 2.276175 0.462057 2.616448 -0.000006 80 H 13.034702 2.757870 4.503324 0.104871 2.106205 0.16671961E+02 0.19406131E+03 2.547995 2.249916 -1.634219 2.044184 0.993875 4.509486 13.163661 0.462143 1.138616 -0.739688 -0.001486 -0.053206 -0.013467 0.054904 0.004012 0.008084 0.000867 -0.016244 -0.023147 -0.014390 0.001070 0.013320 2.741897 1.997227 -0.273239 0.097568 4.070281 0.542790 2.158183 -0.000004 81 H 17.215425 4.097823 12.305418 0.102446 1.854544 0.14783450E+02 0.16864441E+03 2.423008 2.178945 -1.550344 2.079999 0.994512 4.612374 13.766728 0.445823 1.204337 -0.722203 -0.032163 0.040500 -0.014696 0.053765 -0.011377 0.003316 0.003475 -0.017831 0.012082 -0.017417 0.004630 0.012787 2.601599 2.750403 -0.973301 0.382432 2.885729 -0.363233 2.168666 -0.000003 82 H 14.544496 6.297328 6.591947 0.104542 1.934275 0.16566297E+02 0.19348981E+03 2.468097 2.297419 -1.451472 2.139250 0.992716 4.449328 13.224361 0.438922 1.194776 -0.727194 0.030332 0.026242 0.041695 0.057855 0.006324 0.019683 0.010135 -0.020431 -0.015088 -0.026242 0.001417 0.024825 2.563079 2.726074 0.217846 0.731120 2.205837 0.396345 2.757327 -0.000003 83 H 13.027547 7.764105 5.204258 0.110878 2.067415 0.18328908E+02 0.21623658E+03 2.457758 2.328526 -1.400164 2.159037 0.995161 4.174463 11.864344 0.468012 1.109320 -0.752187 0.001939 0.058736 0.007674 0.059267 0.008375 0.012270 0.005739 -0.034818 -0.036012 -0.024049 -0.003175 0.027224 2.502723 2.050153 -0.229028 0.057372 3.368213 0.186431 2.089804 -0.000005 84 H 12.961018 12.639013 11.356967 0.107171 1.750353 0.14446758E+02 0.16196901E+03 2.256860 2.105591 -1.188351 2.254338 0.997140 4.123585 11.748241 0.474718 1.150823 -0.738971 0.011974 -0.040934 -0.036959 0.056435 -0.015776 0.001854 0.012282 -0.019521 0.012899 -0.023022 0.000797 0.022225 2.317227 1.893198 -0.272365 -0.007739 2.555337 0.702849 2.503147 -0.000006 85 H 5.279720 3.020051 3.380842 0.103173 1.901549 0.15775356E+02 0.18007129E+03 2.346961 2.170900 -1.240749 2.220190 0.997063 4.191609 11.892397 0.478971 1.120293 -0.746956 -0.033364 0.023675 0.037309 0.055368 -0.007462 -0.018054 0.010744 -0.010296 -0.007489 -0.021450 -0.002809 0.024259 2.434530 2.414141 -0.223092 -0.748680 2.274809 0.461516 2.614640 -0.000006 86 H 6.809922 4.484021 2.000047 0.104561 2.106661 0.16675605E+02 0.19411200E+03 2.548234 2.250069 -1.635428 2.043628 0.993808 4.510331 13.165890 0.462162 1.138522 -0.739712 -0.001512 0.053314 0.013385 0.054990 -0.004104 -0.008177 0.001027 -0.016365 -0.022860 -0.014461 0.001032 0.013429 2.742218 1.997432 0.273446 -0.097576 4.070851 0.542844 2.158370 -0.000004 87 H 17.215290 5.293990 7.204695 0.103300 1.849685 0.14740467E+02 0.16806716E+03 2.421094 2.177555 -1.556857 2.077994 0.994505 4.607636 13.758507 0.445324 1.206308 -0.721755 -0.031944 -0.040173 0.014685 0.053385 0.011366 -0.003314 0.003499 -0.017765 0.011392 -0.017294 0.004425 0.012869 2.599315 2.747994 0.971717 -0.381814 2.882776 -0.362553 2.167175 -0.000003 88 H 14.544508 3.094485 12.918166 0.104736 1.935547 0.16582882E+02 0.19377442E+03 2.471524 2.300404 -1.454356 2.138162 0.992933 4.452166 13.245375 0.438016 1.196684 -0.726745 0.030115 -0.026404 -0.041520 0.057689 -0.006266 -0.019763 0.010212 -0.020140 -0.015101 -0.026262 0.001415 0.024847 2.566759 2.730106 -0.218259 -0.732764 2.208726 0.397103 2.761446 -0.000003 89 H 13.027541 11.811647 1.299113 0.110670 2.071379 0.18372608E+02 0.21688535E+03 2.461146 2.331520 -1.407997 2.156072 0.995242 4.177804 11.878229 0.467636 1.109529 -0.752137 0.001977 -0.058705 -0.007389 0.059201 -0.008272 -0.012413 0.005755 -0.035013 -0.036306 -0.024258 -0.003056 0.027314 2.506265 2.052692 0.229668 -0.057499 3.373743 0.186757 2.092361 -0.000005 90 H 19.185786 9.086662 8.153146 0.107371 1.746693 0.14407530E+02 0.16140617E+03 2.252911 2.102094 -1.177805 2.258444 0.997146 4.119185 11.728086 0.475367 1.150128 -0.739143 0.012056 0.040749 0.037235 0.056500 0.015666 -0.001883 0.012192 -0.019496 0.012284 -0.022835 0.000733 0.022102 2.313093 1.890168 0.271478 0.007845 2.550646 0.701114 2.498466 -0.000005 91 H 13.395014 10.261943 9.884213 0.102668 1.904013 0.15798366E+02 0.18038943E+03 2.348442 2.172057 -1.238610 2.220869 0.997208 4.193992 11.898782 0.479011 1.119854 -0.747071 0.033505 0.023568 0.037425 0.055485 0.007489 0.018098 0.010878 -0.010402 -0.007558 -0.021539 -0.002862 0.024401 2.436196 2.415722 0.223533 0.749571 2.276193 0.462262 2.616672 -0.000006 92 H 11.863251 11.726025 8.501857 0.104770 2.106963 0.16679151E+02 0.19417313E+03 2.548932 2.250644 -1.637454 2.042940 0.993905 4.511074 13.170845 0.461977 1.138862 -0.739620 0.001173 0.053259 0.013284 0.054903 0.004040 0.008005 0.000836 -0.016259 -0.023030 -0.014307 0.001000 0.013307 2.742988 1.998313 -0.275026 0.097774 4.072210 0.541265 2.158443 -0.000004 93 H 7.683587 10.383346 0.695210 0.102536 1.853264 0.14776119E+02 0.16855808E+03 2.423307 2.179519 -1.551657 2.079914 0.994510 4.610312 13.765317 0.445374 1.205570 -0.721940 0.032037 -0.040898 0.013823 0.053760 -0.011343 0.003187 0.003657 -0.017782 0.012111 -0.017368 0.004532 0.012835 2.601463 2.750727 -0.974696 0.379093 2.889359 -0.360480 2.164304 -0.000003 94 H 10.355138 8.186455 6.414795 0.104525 1.934258 0.16566339E+02 0.19349004E+03 2.468059 2.297404 -1.451385 2.139276 0.992718 4.449364 13.224373 0.438929 1.194757 -0.727198 -0.030332 -0.026235 -0.041695 0.057852 0.006324 0.019681 0.010134 -0.020428 -0.015081 -0.026239 0.001417 0.024822 2.563019 2.726008 0.217850 0.731079 2.205794 0.396340 2.757254 -0.000003 95 H 11.872087 6.719678 7.802484 0.110880 2.067388 0.18328563E+02 0.21623143E+03 2.457735 2.328502 -1.400169 2.159037 0.995161 4.174430 11.864209 0.468015 1.109318 -0.752187 -0.001941 -0.058736 -0.007674 0.059267 0.008376 0.012269 0.005739 -0.034818 -0.036011 -0.024048 -0.003176 0.027224 2.502703 2.050135 -0.229029 0.057377 3.368180 0.186425 2.089794 -0.000005 96 H 11.939985 1.843795 1.651336 0.107310 1.749349 0.14433743E+02 0.16178062E+03 2.255595 2.104304 -1.186496 2.255080 0.997148 4.122250 11.741471 0.474995 1.150455 -0.739057 -0.011808 0.040878 0.037122 0.056467 -0.015765 0.001900 0.012307 -0.019416 0.013426 -0.023088 0.000911 0.022177 2.316055 1.891785 -0.271066 -0.007058 2.552761 0.702756 2.503620 -0.000005 97 H 19.619914 11.463732 9.625900 0.103167 1.901920 0.15778266E+02 0.18011239E+03 2.347233 2.171070 -1.240913 2.220093 0.997062 4.191910 11.893419 0.478963 1.120262 -0.746963 0.033369 -0.023684 -0.037307 0.055374 -0.007466 -0.018057 0.010734 -0.010281 -0.007482 -0.021447 -0.002809 0.024256 2.434875 2.414524 -0.223262 -0.748923 2.274968 0.461708 2.615133 -0.000006 98 H 18.088280 9.999650 11.008256 0.104739 2.105860 0.16669035E+02 0.19402646E+03 2.548103 2.250016 -1.637793 2.042787 0.993844 4.510050 13.166989 0.462023 1.138917 -0.739609 0.001281 -0.053216 -0.013198 0.054844 -0.004092 -0.008092 0.000974 -0.016543 -0.022659 -0.014395 0.000954 0.013441 2.742041 1.997814 0.274762 -0.097754 4.070495 0.540925 2.157815 -0.000004 99 H 7.684344 9.189793 5.802047 0.103274 1.849592 0.14739965E+02 0.16806033E+03 2.421036 2.177536 -1.556752 2.078031 0.994507 4.607661 13.758621 0.445320 1.206328 -0.721751 0.031944 0.040167 -0.014691 0.053382 0.011368 -0.003317 0.003495 -0.017758 0.011402 -0.017295 0.004430 0.012865 2.599227 2.747893 0.971676 -0.381800 2.882658 -0.362472 2.167131 -0.000003 100 H 10.355126 11.389298 0.088576 0.104725 1.935503 0.16583525E+02 0.19378232E+03 2.471363 2.300353 -1.454887 2.137922 0.992923 4.452415 13.245797 0.438052 1.196584 -0.726766 -0.030110 0.026395 0.041523 0.057684 -0.006273 -0.019757 0.010211 -0.020147 -0.015093 -0.026257 0.001407 0.024849 2.566525 2.729819 -0.218069 -0.732474 2.208583 0.396980 2.761171 -0.000003 101 H 11.870662 2.671879 11.709059 0.110783 2.071487 0.18375656E+02 0.21693598E+03 2.461649 2.332067 -1.410015 2.155432 0.995235 4.177156 11.877797 0.467463 1.109866 -0.752060 -0.002180 0.058557 0.007607 0.059090 -0.008256 -0.012413 0.005787 -0.035076 -0.036492 -0.024287 -0.003085 0.027372 2.506640 2.052687 0.228329 -0.057266 3.374306 0.188303 2.092926 -0.000005 102 H 5.714969 5.398097 4.852035 0.107189 1.749748 0.14437181E+02 0.16181708E+03 2.255158 2.103931 -1.178014 2.258121 0.997151 4.122798 11.740182 0.475283 1.149773 -0.739220 -0.012050 -0.040718 -0.037299 0.056519 0.015544 -0.001821 0.012297 -0.019461 0.012667 -0.022776 0.000659 0.022117 2.315567 1.891456 0.271054 0.007153 2.552195 0.702562 2.503050 -0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000406 The total net atomic charge of the unit cell is 0.000004 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= 146383 The rms potential error without charges in kcal/mol is= 2.84963 The rms potential error with partial charges in kcal/mol is= 0.52966 The RRMSE value at monopole order= 0.18587 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.51677 The RRMSE value at monopole order with cloud penetration is= 0.18134 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.47537 The RRMSE value at dipole order= 0.16682 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.45952 The RRMSE value at dipole order with cloud penetration= 0.16126 ****************************************************** 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.