59 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.873300 0.000000 0.000000 }, { 3.352139 9.573279 0.000000 }, { 2.431612 4.435482 12.546734 }] Cd 10.028530 8.689177 6.817393 0.981333 Cd 3.628521 5.319584 5.729341 0.981333 Cd 5.152456 2.217741 6.273367 1.022111 H 8.513291 3.730104 6.982257 0.125031 H 9.041225 5.809568 10.397478 0.120712 H 11.318715 11.543156 10.563095 0.122879 H 7.667670 5.913434 12.210482 0.116998 H 5.093296 1.765846 1.964819 0.120418 H 9.824334 7.611977 2.470452 0.125538 H 9.943207 7.325321 0.159344 0.122023 H 5.143760 10.278657 5.564477 0.125031 H 4.615826 8.199193 2.149256 0.120712 H 2.338336 2.465605 1.983639 0.122880 H 5.989381 8.095327 0.336252 0.116998 H 8.563755 12.242915 10.581915 0.120418 H 3.832717 6.396784 10.076282 0.125538 H 3.713844 6.683440 12.387390 0.122024 C 11.501855 12.231917 8.666029 -0.013555 C 8.507065 3.774003 7.910716 -0.127387 C 8.856932 4.966249 8.564401 -0.010233 C 8.823436 5.015064 9.967125 -0.145674 C 8.473469 3.910532 10.728712 0.080907 C 11.517647 12.302820 10.066245 -0.144268 C 11.736181 13.617658 12.223028 0.085274 C 5.490374 0.782961 0.227096 -0.144301 C 5.394206 0.960106 1.611001 -0.099133 C 9.105415 9.493012 2.440340 -0.032871 C 9.568074 8.304167 1.904594 -0.090126 C 9.653446 8.133420 0.514416 -0.150506 C 11.039999 10.967428 8.011090 0.592522 C 9.303276 6.162869 7.830417 0.580291 C 9.066546 9.703024 3.949712 0.615314 C 2.155196 1.776844 3.880705 -0.013555 C 5.149986 10.234758 4.636018 -0.127387 C 4.800119 9.042512 3.982333 -0.010233 C 4.833615 8.993697 2.579609 -0.145674 C 5.183582 10.098229 1.818022 0.080907 C 2.139404 1.705941 2.480489 -0.144268 C 1.920870 0.391103 0.323706 0.085274 C 8.166677 13.225800 12.319638 -0.144301 C 8.262845 13.048655 10.935733 -0.099132 C 4.551636 4.515749 10.106394 -0.032871 C 4.088977 5.704594 10.642140 -0.090126 C 4.003605 5.875341 12.032318 -0.150506 C 2.617052 3.041333 4.535644 0.592523 C 4.353775 7.845892 4.716317 0.580291 C 4.590505 4.305737 8.597022 0.615314 O 11.028249 9.899053 8.609569 -0.496236 O 10.622300 11.022481 6.796566 -0.620315 O 9.534071 6.109049 6.538103 -0.600861 O 9.413492 7.258358 8.435169 -0.512177 O 8.667385 10.831499 4.333642 -0.574590 O 9.425796 8.768690 4.667385 -0.538066 O 2.628802 4.109708 3.937165 -0.496235 O 3.034751 2.986280 5.750168 -0.620315 O 4.122980 7.899712 6.008631 -0.600861 O 4.243559 6.750403 4.111565 -0.512177 O 4.989666 3.177262 8.213092 -0.574590 O 4.231255 5.240071 7.879349 -0.538066 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 10.028530 8.689177 6.817393 0.981333 151.313156 0.39012154E+04 0.14460747E+06 21.739012 19.401310 0.842131 1.982227 0.999303 76.578091 203.841504 0.456690 0.361821 -1.209996 0.079851 -0.070013 -0.003045 0.106242 0.013015 0.001323 0.021714 0.109010 -0.007773 -0.062419 0.004822 0.057597 24.841787 17.242111 2.234761 -0.595602 36.086056 -2.852742 21.197194 -0.000013 2 Cd 3.628521 5.319584 5.729341 0.981333 151.313147 0.39012151E+04 0.14460746E+06 21.739012 19.401310 0.842131 1.982227 0.999303 76.578088 203.841495 0.456690 0.361821 -1.209996 -0.079851 0.070013 0.003045 0.106242 0.013015 0.001322 0.021714 0.109010 -0.007773 -0.062419 0.004822 0.057597 24.841786 17.242111 2.234761 -0.595602 36.086054 -2.852742 21.197193 -0.000012 3 Cd 5.152456 2.217741 6.273367 1.022111 155.044658 0.35962825E+04 0.13070670E+06 21.966152 18.641274 0.760740 1.968127 0.999408 75.273877 198.840808 0.465086 0.362350 -1.208747 0.000000 -0.000000 0.000000 0.000000 0.115907 -0.085701 -0.124369 0.089199 0.227264 -0.178370 -0.047484 0.225853 25.310952 26.294867 -6.706181 3.352975 23.251326 9.479390 26.386664 -0.000018 4 H 8.513291 3.730104 6.982257 0.125031 1.126609 0.86126696E+01 0.86994519E+02 1.855221 1.768598 -1.342038 2.253704 0.993522 3.727820 10.938120 0.445246 1.361921 -0.691020 0.003071 -0.003127 -0.041166 0.041399 -0.002504 0.001146 0.002130 -0.009535 0.051735 -0.014092 -0.003392 0.017484 1.893884 1.569367 0.084830 -0.104522 1.648910 0.134585 2.463374 -0.000003 5 H 9.041225 5.809568 10.397478 0.120712 1.122787 0.88182895E+01 0.88862878E+02 1.787589 1.739333 -1.361159 2.239380 0.993554 3.672854 10.478263 0.472452 1.286508 -0.706733 0.008120 0.033505 0.017191 0.038524 0.005648 0.000593 0.010595 -0.016534 0.001308 -0.011222 -0.005276 0.016498 1.788124 1.597646 0.210937 0.026154 1.923089 0.189053 1.843637 -0.000001 6 H 11.318715 11.543156 10.563095 0.122879 1.109610 0.84992574E+01 0.84065512E+02 1.718318 1.666277 -1.102036 2.363070 0.996987 3.421359 9.376651 0.505504 1.225024 -0.722222 -0.007265 -0.031274 0.021144 0.038444 0.005436 -0.002772 -0.010238 -0.008509 0.009723 -0.009301 -0.005505 0.014806 1.713494 1.443949 0.135196 -0.041180 1.913819 -0.191968 1.782713 0.000001 7 H 7.667670 5.913434 12.210482 0.116998 1.086155 0.82378082E+01 0.80613352E+02 1.684928 1.634520 -0.825308 2.490259 0.999409 3.295979 8.900863 0.514648 1.216187 -0.725614 -0.011760 0.029912 -0.020817 0.038293 -0.008862 0.000884 -0.002986 -0.027114 0.013522 -0.018451 0.003572 0.014878 1.684026 1.506014 -0.166741 0.065732 1.685075 -0.302962 1.860987 -0.000003 8 H 5.093296 1.765846 1.964819 0.120418 1.088828 0.80937400E+01 0.78970524E+02 1.692444 1.622873 -0.967472 2.424734 0.998391 3.324522 9.007719 0.514445 1.220256 -0.723947 -0.012522 0.037333 0.013039 0.041479 -0.009428 0.000942 -0.000607 -0.030314 -0.005997 -0.016887 -0.001996 0.018883 1.707052 1.563061 -0.274218 -0.155448 1.879579 0.319211 1.678515 -0.000006 9 H 9.824334 7.611977 2.470452 0.125538 1.036952 0.74886420E+01 0.72311176E+02 1.694623 1.603066 -1.001255 2.417171 0.997895 3.382289 9.389758 0.492916 1.286859 -0.707968 0.012308 -0.032969 0.024381 0.042812 -0.007269 -0.001626 -0.004533 -0.023820 0.002349 -0.014861 0.000171 0.014691 1.731096 1.488664 -0.188971 0.198214 1.821861 -0.408660 1.882764 -0.000003 10 H 9.943207 7.325321 0.159344 0.122023 1.019621 0.74322081E+01 0.70387517E+02 1.569179 1.516529 -0.800431 2.503423 0.999694 3.121615 8.105408 0.557332 1.160418 -0.739344 0.012505 -0.034344 -0.011657 0.038364 -0.009975 0.000190 0.000458 -0.025522 0.013508 -0.018453 0.004493 0.013960 1.566404 1.362620 -0.187764 -0.042336 1.786236 0.234605 1.550355 0.000001 11 H 5.143760 10.278657 5.564477 0.125031 1.126609 0.86126698E+01 0.86994515E+02 1.855220 1.768598 -1.342037 2.253704 0.993522 3.727820 10.938117 0.445246 1.361920 -0.691020 -0.003071 0.003127 0.041166 0.041399 -0.002504 0.001146 0.002130 -0.009535 0.051735 -0.014092 -0.003392 0.017484 1.893883 1.569367 0.084829 -0.104522 1.648910 0.134585 2.463373 -0.000003 12 H 4.615826 8.199193 2.149256 0.120712 1.122786 0.88182808E+01 0.88862770E+02 1.787588 1.739333 -1.361158 2.239380 0.993554 3.672852 10.478257 0.472452 1.286508 -0.706733 -0.008120 -0.033505 -0.017191 0.038524 0.005648 0.000593 0.010595 -0.016534 0.001308 -0.011222 -0.005277 0.016498 1.788124 1.597646 0.210936 0.026154 1.923088 0.189053 1.843637 -0.000001 13 H 2.338336 2.465605 1.983639 0.122880 1.109609 0.84992494E+01 0.84065406E+02 1.718317 1.666275 -1.102035 2.363071 0.996987 3.421358 9.376644 0.505505 1.225022 -0.722222 0.007265 0.031274 -0.021144 0.038443 0.005436 -0.002772 -0.010238 -0.008509 0.009723 -0.009301 -0.005505 0.014806 1.713492 1.443948 0.135196 -0.041180 1.913817 -0.191968 1.782711 0.000001 14 H 5.989381 8.095327 0.336252 0.116998 1.086155 0.82378027E+01 0.80613284E+02 1.684928 1.634520 -0.825308 2.490259 0.999409 3.295978 8.900859 0.514648 1.216186 -0.725614 0.011760 -0.029911 0.020817 0.038293 -0.008862 0.000884 -0.002986 -0.027114 0.013522 -0.018450 0.003572 0.014878 1.684025 1.506013 -0.166740 0.065732 1.685075 -0.302962 1.860987 -0.000004 15 H 8.563755 12.242915 10.581915 0.120418 1.088827 0.80937345E+01 0.78970454E+02 1.692443 1.622872 -0.967471 2.424734 0.998391 3.324521 9.007714 0.514446 1.220256 -0.723948 0.012522 -0.037333 -0.013039 0.041479 -0.009428 0.000942 -0.000607 -0.030314 -0.005997 -0.016887 -0.001996 0.018883 1.707051 1.563060 -0.274218 -0.155447 1.879578 0.319211 1.678514 -0.000006 16 H 3.832717 6.396784 10.076282 0.125538 1.036952 0.74886408E+01 0.72311161E+02 1.694623 1.603066 -1.001255 2.417172 0.997895 3.382289 9.389758 0.492916 1.286859 -0.707968 -0.012308 0.032969 -0.024381 0.042812 -0.007269 -0.001626 -0.004533 -0.023820 0.002349 -0.014861 0.000171 0.014691 1.731096 1.488663 -0.188971 0.198214 1.821861 -0.408660 1.882764 -0.000003 17 H 3.713844 6.683440 12.387390 0.122024 1.019620 0.74321994E+01 0.70387408E+02 1.569178 1.516527 -0.800431 2.503423 0.999694 3.121614 8.105402 0.557332 1.160417 -0.739344 -0.012505 0.034344 0.011658 0.038364 -0.009975 0.000190 0.000458 -0.025522 0.013508 -0.018453 0.004493 0.013960 1.566402 1.362619 -0.187764 -0.042336 1.786234 0.234604 1.550353 0.000001 18 C 11.501855 12.231917 8.666029 -0.013555 37.932652 0.44561719E+03 0.10481380E+05 9.835370 7.038947 -0.016945 2.002919 0.999187 27.296014 77.042149 0.624547 0.416951 -1.069944 0.012369 0.037100 0.022318 0.045028 -0.010395 -0.006891 -0.003582 0.001162 0.020917 -0.016245 0.005429 0.010816 12.180932 7.100402 4.045324 1.181002 14.963983 3.992193 14.478411 -0.000006 19 C 8.507065 3.774003 7.910716 -0.127387 33.481396 0.47140850E+03 0.11390253E+05 9.240358 7.406175 -0.181817 1.910263 0.999203 30.564220 91.175552 0.580963 0.436337 -1.044374 0.009977 0.000993 0.021188 0.023441 -0.033908 -0.002909 0.005778 0.069286 0.025388 -0.053002 0.008102 0.044900 10.350165 7.129828 3.808831 -0.467482 13.263177 0.737870 10.657490 -0.000007 20 C 8.856932 4.966249 8.564401 -0.010233 37.288595 0.44186389E+03 0.10378972E+05 9.736313 7.022233 0.009857 2.014950 0.999250 27.185110 76.866171 0.623085 0.418498 -1.068148 -0.011233 -0.037396 0.024590 0.046145 -0.014956 0.005533 0.011284 0.004667 0.003385 -0.022141 0.006557 0.015584 11.932400 7.255468 4.201353 -1.668354 14.363093 -2.582616 14.178639 -0.000008 21 C 8.823436 5.015064 9.967125 -0.145674 34.170999 0.47186807E+03 0.11409228E+05 9.413059 7.428365 -0.225043 1.897122 0.998840 30.740518 91.866985 0.577661 0.438528 -1.042602 -0.003711 -0.004926 -0.022908 0.023724 -0.020539 -0.000568 0.026508 0.031223 -0.105603 -0.050018 0.004476 0.045542 10.812061 6.638264 2.219825 -1.791829 9.140004 -2.434199 16.657916 -0.000010 22 C 8.473469 3.910532 10.728712 0.080907 36.877796 0.42211365E+03 0.98353046E+04 9.823946 6.953330 -0.149180 1.969112 0.999407 26.650469 75.877980 0.612012 0.429524 -1.057670 -0.000462 -0.001128 -0.000309 0.001258 -0.013509 0.004387 -0.002182 -0.017082 0.017284 -0.019182 0.004262 0.014919 12.412076 6.374030 1.865728 -0.799938 9.483230 1.492369 21.378969 -0.000008 23 C 11.517647 12.302820 10.066245 -0.144268 34.131459 0.45630129E+03 0.10913630E+05 9.330543 7.260253 -0.099346 1.939640 0.999057 30.236871 89.148014 0.591161 0.433195 -1.048390 -0.000289 0.005981 -0.021881 0.022685 -0.011112 -0.002817 -0.036521 0.046260 -0.079565 -0.056556 0.016932 0.039624 10.793439 5.962651 1.789461 1.027785 10.366685 3.865986 16.050981 -0.000005 24 C 11.736181 13.617658 12.223028 0.085274 35.208887 0.42912425E+03 0.10035254E+05 9.543483 7.015239 -0.188691 1.953063 0.999231 26.765435 76.229037 0.609014 0.430064 -1.057829 0.001744 0.000006 0.004061 0.004419 0.010646 -0.001850 0.001306 -0.015022 0.059644 -0.023087 0.003082 0.020004 11.830884 6.265828 -1.546621 -0.544380 7.919293 0.727671 21.307532 -0.000013 25 C 5.490374 0.782961 0.227096 -0.144301 31.578128 0.44025611E+03 0.10414347E+05 8.771830 7.063085 0.049095 1.989319 0.999425 29.729051 86.577804 0.609347 0.424927 -1.055648 -0.006367 -0.002763 0.028700 0.029528 -0.008151 0.005356 -0.027308 -0.029143 -0.012557 -0.022996 -0.014381 0.037377 9.899922 6.190076 -1.610352 -1.182145 7.390584 1.632510 16.119107 -0.000003 26 C 5.394206 0.960106 1.611001 -0.099133 30.881882 0.42764348E+03 0.10048018E+05 8.654069 6.981701 -0.007141 1.971757 0.999590 29.359422 85.359714 0.609868 0.427437 -1.053543 0.003521 -0.014452 -0.019215 0.024300 -0.001973 0.004333 0.010769 -0.025169 -0.069700 -0.026415 -0.000155 0.026569 9.690032 6.158949 -1.722896 -0.300532 7.412870 0.555344 15.498279 -0.000024 27 C 9.105415 9.493012 2.440340 -0.032871 33.866133 0.45528594E+03 0.10764785E+05 9.124846 7.124442 0.056463 2.025441 0.999360 27.484450 77.737951 0.619635 0.418070 -1.069390 0.000923 -0.007338 -0.044272 0.044886 -0.003410 -0.003171 -0.003078 -0.009666 -0.002733 -0.007817 0.000856 0.006960 10.615567 6.202452 -1.956296 0.045585 8.103333 0.967043 17.540915 -0.000005 28 C 9.568074 8.304167 1.904594 -0.090126 30.736457 0.42713711E+03 0.10028012E+05 8.616393 6.977433 -0.012896 1.974790 0.999546 29.113637 84.469510 0.610384 0.427420 -1.054093 -0.000431 0.015050 -0.024785 0.029000 -0.004621 0.000147 -0.022867 -0.014630 -0.046228 -0.027812 -0.000085 0.027897 9.562837 5.935389 -1.658654 0.119057 7.972826 0.543343 14.780295 -0.000021 29 C 9.653446 8.133420 0.514416 -0.150506 31.582642 0.43404203E+03 0.10194417E+05 8.676291 6.957425 0.238296 2.050099 0.999682 29.338960 84.149281 0.623561 0.418212 -1.063657 0.003313 0.003003 0.027951 0.028307 -0.013854 0.005621 0.017728 -0.030563 -0.036031 -0.026927 -0.004859 0.031786 9.723340 5.630901 -1.318082 0.653484 7.613136 -0.420420 15.925984 0.000008 30 C 11.039999 10.967428 8.011090 0.592522 23.715563 0.25680914E+03 0.53591823E+04 7.693981 5.719407 -0.122656 2.015465 0.999541 22.548988 63.602934 0.614462 0.477664 -1.015622 -0.002881 -0.042438 -0.052458 0.067537 -0.036398 -0.074967 -0.000265 0.142065 -0.003473 -0.085336 -0.038139 0.123475 9.201013 5.574654 2.118675 2.101009 12.811505 2.747996 9.216881 -0.000003 31 C 9.303276 6.162869 7.830417 0.580291 24.455974 0.27660939E+03 0.58658148E+04 7.803681 5.899617 -0.097004 2.012801 0.999602 22.924090 64.649624 0.612115 0.471859 -1.021294 0.012385 0.048657 -0.035421 0.061445 -0.029086 0.043981 0.007975 0.151221 -0.058829 -0.076616 -0.028377 0.104992 9.257124 5.716131 2.426423 -2.099914 12.249152 -2.972808 9.806090 -0.000002 32 C 9.066546 9.703024 3.949712 0.615314 22.413514 0.24847158E+03 0.51525054E+04 7.397855 5.650690 -0.067495 2.036713 0.999523 22.399412 63.379380 0.612924 0.481901 -1.011431 -0.006020 0.018210 0.056276 0.059455 0.047394 0.001272 -0.007785 0.094465 -0.267309 -0.089991 -0.021488 0.111479 8.538082 5.546781 -2.136852 0.321917 7.943559 0.405418 12.123907 -0.000005 33 C 2.155196 1.776844 3.880705 -0.013555 37.932652 0.44561718E+03 0.10481380E+05 9.835371 7.038947 -0.016946 2.002919 0.999187 27.296014 77.042153 0.624547 0.416951 -1.069944 -0.012369 -0.037100 -0.022319 0.045028 -0.010395 -0.006891 -0.003582 0.001162 0.020917 -0.016245 0.005429 0.010816 12.180933 7.100403 4.045325 1.181003 14.963985 3.992195 14.478412 -0.000006 34 C 5.149986 10.234758 4.636018 -0.127387 33.481399 0.47140856E+03 0.11390255E+05 9.240359 7.406175 -0.181817 1.910263 0.999203 30.564222 91.175557 0.580963 0.436337 -1.044374 -0.009977 -0.000993 -0.021188 0.023441 -0.033908 -0.002909 0.005778 0.069286 0.025388 -0.053002 0.008102 0.044900 10.350166 7.129828 3.808831 -0.467482 13.263178 0.737870 10.657490 -0.000007 35 C 4.800119 9.042512 3.982333 -0.010233 37.288593 0.44186385E+03 0.10378971E+05 9.736313 7.022233 0.009857 2.014950 0.999250 27.185109 76.866169 0.623085 0.418498 -1.068148 0.011233 0.037396 -0.024590 0.046145 -0.014956 0.005533 0.011284 0.004666 0.003385 -0.022141 0.006556 0.015584 11.932400 7.255468 4.201353 -1.668354 14.363093 -2.582617 14.178638 -0.000008 36 C 4.833615 8.993697 2.579609 -0.145674 34.171005 0.47186817E+03 0.11409231E+05 9.413060 7.428366 -0.225043 1.897122 0.998840 30.740520 91.866992 0.577661 0.438528 -1.042602 0.003711 0.004926 0.022908 0.023724 -0.020539 -0.000568 0.026509 0.031223 -0.105603 -0.050018 0.004476 0.045542 10.812062 6.638265 2.219826 -1.791829 9.140004 -2.434200 16.657918 -0.000010 37 C 5.183582 10.098229 1.818022 0.080907 36.877799 0.42211366E+03 0.98353050E+04 9.823946 6.953331 -0.149181 1.969111 0.999407 26.650470 75.877986 0.612012 0.429524 -1.057670 0.000462 0.001128 0.000309 0.001258 -0.013509 0.004387 -0.002182 -0.017082 0.017284 -0.019182 0.004262 0.014920 12.412078 6.374030 1.865728 -0.799938 9.483230 1.492369 21.378973 -0.000008 38 C 2.139404 1.705941 2.480489 -0.144268 34.131471 0.45630148E+03 0.10913636E+05 9.330546 7.260255 -0.099347 1.939640 0.999057 30.236876 89.148034 0.591160 0.433195 -1.048390 0.000289 -0.005981 0.021881 0.022685 -0.011112 -0.002817 -0.036521 0.046260 -0.079565 -0.056556 0.016932 0.039624 10.793443 5.962653 1.789461 1.027786 10.366688 3.865989 16.050987 -0.000005 39 C 1.920870 0.391103 0.323706 0.085274 35.208886 0.42912422E+03 0.10035254E+05 9.543484 7.015239 -0.188692 1.953063 0.999231 26.765435 76.229040 0.609014 0.430064 -1.057829 -0.001744 -0.000006 -0.004061 0.004419 0.010646 -0.001850 0.001306 -0.015022 0.059644 -0.023087 0.003082 0.020004 11.830885 6.265828 -1.546621 -0.544380 7.919292 0.727671 21.307535 -0.000013 40 C 8.166677 13.225800 12.319638 -0.144301 31.578131 0.44025616E+03 0.10414349E+05 8.771831 7.063086 0.049095 1.989319 0.999425 29.729052 86.577809 0.609347 0.424927 -1.055648 0.006367 0.002763 -0.028700 0.029528 -0.008151 0.005356 -0.027308 -0.029142 -0.012557 -0.022996 -0.014380 0.037377 9.899923 6.190077 -1.610352 -1.182145 7.390584 1.632511 16.119108 -0.000002 41 C 8.262845 13.048655 10.935733 -0.099132 30.881881 0.42764349E+03 0.10048018E+05 8.654069 6.981701 -0.007141 1.971758 0.999590 29.359421 85.359709 0.609868 0.427437 -1.053543 -0.003521 0.014452 0.019215 0.024300 -0.001973 0.004333 0.010769 -0.025169 -0.069700 -0.026415 -0.000155 0.026569 9.690032 6.158948 -1.722896 -0.300532 7.412869 0.555344 15.498278 -0.000024 42 C 4.551636 4.515749 10.106394 -0.032871 33.866127 0.45528585E+03 0.10764783E+05 9.124845 7.124442 0.056463 2.025441 0.999360 27.484447 77.737939 0.619635 0.418070 -1.069390 -0.000923 0.007338 0.044272 0.044886 -0.003410 -0.003171 -0.003078 -0.009666 -0.002733 -0.007816 0.000856 0.006960 10.615565 6.202451 -1.956296 0.045584 8.103331 0.967044 17.540913 -0.000005 43 C 4.088977 5.704594 10.642140 -0.090126 30.736452 0.42713703E+03 0.10028009E+05 8.616392 6.977432 -0.012896 1.974790 0.999546 29.113634 84.469499 0.610384 0.427420 -1.054093 0.000431 -0.015050 0.024785 0.029000 -0.004621 0.000147 -0.022867 -0.014630 -0.046228 -0.027812 -0.000085 0.027897 9.562836 5.935388 -1.658654 0.119057 7.972825 0.543343 14.780294 -0.000021 44 C 4.003605 5.875341 12.032318 -0.150506 31.582659 0.43404232E+03 0.10194425E+05 8.676296 6.957428 0.238295 2.050099 0.999682 29.338968 84.149317 0.623561 0.418212 -1.063657 -0.003313 -0.003003 -0.027952 0.028307 -0.013854 0.005621 0.017728 -0.030563 -0.036031 -0.026927 -0.004859 0.031786 9.723345 5.630903 -1.318082 0.653485 7.613138 -0.420421 15.925995 0.000008 45 C 2.617052 3.041333 4.535644 0.592523 23.715564 0.25680915E+03 0.53591826E+04 7.693981 5.719407 -0.122657 2.015465 0.999541 22.548988 63.602934 0.614462 0.477664 -1.015622 0.002881 0.042438 0.052458 0.067537 -0.036398 -0.074967 -0.000265 0.142065 -0.003473 -0.085336 -0.038139 0.123475 9.201013 5.574654 2.118676 2.101009 12.811505 2.747996 9.216881 -0.000003 46 C 4.353775 7.845892 4.716317 0.580291 24.455976 0.27660942E+03 0.58658155E+04 7.803682 5.899617 -0.097004 2.012801 0.999602 22.924091 64.649626 0.612115 0.471859 -1.021294 -0.012385 -0.048657 0.035421 0.061445 -0.029086 0.043981 0.007975 0.151221 -0.058829 -0.076616 -0.028377 0.104992 9.257125 5.716131 2.426423 -2.099914 12.249152 -2.972808 9.806091 -0.000003 47 C 4.590505 4.305737 8.597022 0.615314 22.413515 0.24847160E+03 0.51525060E+04 7.397856 5.650690 -0.067495 2.036713 0.999523 22.399413 63.379385 0.612924 0.481901 -1.011431 0.006020 -0.018210 -0.056277 0.059455 0.047394 0.001272 -0.007785 0.094465 -0.267309 -0.089991 -0.021488 0.111479 8.538083 5.546782 -2.136853 0.321917 7.943560 0.405418 12.123908 -0.000005 48 O 11.028249 9.899053 8.609569 -0.496236 26.988607 0.39454020E+03 0.87605353E+04 6.981671 6.024149 0.784933 2.321774 0.999070 25.867083 64.912073 0.799715 0.344930 -1.152786 0.009325 -0.000953 -0.006106 0.011187 -0.015838 -0.061292 -0.020451 -0.019339 -0.146704 -0.091394 0.038765 0.052629 7.566403 4.664326 0.623313 0.348794 12.020839 -0.828333 6.014044 -0.000011 49 O 10.622300 11.022481 6.796566 -0.620315 40.204664 0.67296471E+03 0.17110480E+05 9.343387 8.047575 0.158238 2.076396 0.995617 29.326609 79.259046 0.667524 0.360885 -1.137586 0.072784 0.005772 0.010106 0.073708 -0.024055 0.012334 0.007086 0.094503 0.153730 -0.079380 0.023652 0.055729 10.411582 9.261963 0.517564 3.108829 8.863952 2.500854 13.108831 -0.000005 50 O 9.534071 6.109049 6.538103 -0.600861 34.532922 0.57502720E+03 0.14061818E+05 8.425074 7.423543 0.300831 2.135480 0.995704 28.509971 75.656322 0.696928 0.359389 -1.138350 -0.022392 -0.000464 0.002514 0.022538 -0.024889 -0.018510 -0.007074 0.107453 0.226072 -0.097585 0.016925 0.080660 9.213667 7.203892 0.318428 -2.520940 8.273073 -1.674370 12.164037 -0.000009 51 O 9.413492 7.258358 8.435169 -0.512177 28.666442 0.43101647E+03 0.97943406E+04 7.342122 6.331985 0.564610 2.243308 0.997994 26.461479 67.399181 0.772694 0.348833 -1.148381 0.019958 -0.024003 0.000607 0.031222 0.010364 0.030056 0.021163 0.002631 -0.144550 -0.062197 0.013770 0.048427 8.085945 5.180116 1.324409 -0.329258 12.773329 -0.451667 6.304390 -0.000012 52 O 8.667385 10.831499 4.333642 -0.574590 36.946707 0.55841936E+03 0.13562503E+05 8.801200 7.320634 0.291751 2.136837 0.996973 28.050714 74.299497 0.700743 0.359889 -1.137410 0.014709 -0.024910 -0.024720 0.038052 0.001465 -0.006841 0.046757 -0.001036 -0.130887 -0.068375 0.021668 0.046707 9.866610 7.717272 -3.044011 -1.362484 11.288046 4.736004 10.594512 -0.000013 53 O 9.425796 8.768690 4.667385 -0.538066 35.559883 0.54115359E+03 0.13060675E+05 8.620776 7.262809 0.157320 2.102226 0.996368 27.629660 73.325886 0.694290 0.365527 -1.131236 -0.001755 -0.005389 -0.026185 0.026791 0.020211 0.030383 -0.046156 0.026209 -0.111257 -0.078706 0.034953 0.043752 9.533855 7.407442 -2.355497 2.587290 9.149655 -4.069925 12.044467 -0.000005 54 O 2.628802 4.109708 3.937165 -0.496235 26.988603 0.39454012E+03 0.87605331E+04 6.981670 6.024148 0.784933 2.321774 0.999070 25.867082 64.912068 0.799715 0.344930 -1.152786 -0.009325 0.000953 0.006106 0.011187 -0.015838 -0.061292 -0.020451 -0.019339 -0.146704 -0.091394 0.038765 0.052629 7.566402 4.664326 0.623313 0.348794 12.020837 -0.828333 6.014044 -0.000011 55 O 3.034751 2.986280 5.750168 -0.620315 40.204664 0.67296470E+03 0.17110480E+05 9.343387 8.047575 0.158238 2.076396 0.995617 29.326609 79.259045 0.667524 0.360885 -1.137586 -0.072784 -0.005772 -0.010106 0.073708 -0.024055 0.012334 0.007086 0.094503 0.153730 -0.079380 0.023651 0.055729 10.411582 9.261963 0.517564 3.108828 8.863952 2.500854 13.108831 -0.000005 56 O 4.122980 7.899712 6.008631 -0.600861 34.532916 0.57502706E+03 0.14061814E+05 8.425073 7.423542 0.300831 2.135481 0.995704 28.509968 75.656311 0.696928 0.359389 -1.138350 0.022392 0.000463 -0.002513 0.022538 -0.024889 -0.018509 -0.007074 0.107453 0.226072 -0.097585 0.016925 0.080660 9.213666 7.203891 0.318428 -2.520939 8.273072 -1.674369 12.164036 -0.000009 57 O 4.243559 6.750403 4.111565 -0.512177 28.666440 0.43101643E+03 0.97943395E+04 7.342122 6.331985 0.564611 2.243308 0.997994 26.461480 67.399181 0.772694 0.348833 -1.148381 -0.019958 0.024003 -0.000606 0.031222 0.010364 0.030056 0.021163 0.002632 -0.144551 -0.062197 0.013770 0.048427 8.085944 5.180115 1.324409 -0.329257 12.773328 -0.451667 6.304389 -0.000012 58 O 4.989666 3.177262 8.213092 -0.574590 36.946704 0.55841930E+03 0.13562502E+05 8.801200 7.320634 0.291751 2.136837 0.996973 28.050713 74.299493 0.700743 0.359889 -1.137410 -0.014708 0.024910 0.024720 0.038052 0.001465 -0.006841 0.046757 -0.001036 -0.130887 -0.068375 0.021668 0.046707 9.866610 7.717272 -3.044011 -1.362484 11.288046 4.736003 10.594511 -0.000013 59 O 4.231255 5.240071 7.879349 -0.538066 35.559879 0.54115351E+03 0.13060672E+05 8.620776 7.262809 0.157320 2.102226 0.996368 27.629658 73.325879 0.694290 0.365527 -1.131236 0.001755 0.005389 0.026185 0.026791 0.020211 0.030383 -0.046156 0.026209 -0.111257 -0.078706 0.034953 0.043752 9.533854 7.407442 -2.355497 2.587290 9.149654 -4.069925 12.044466 -0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000404 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= 27456 The rms potential error without charges in kcal/mol is= 4.52582 The rms potential error with partial charges in kcal/mol is= 0.64942 The RRMSE value at monopole order= 0.14349 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.64886 The RRMSE value at monopole order with cloud penetration is= 0.14337 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.60428 The RRMSE value at dipole order= 0.13352 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.57028 The RRMSE value at dipole order with cloud penetration= 0.12601 ****************************************************** 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.