141 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.702200 0.000000 0.000000 }, { -5.351100 9.268377 0.000000 }, { 0.000000 0.000000 22.874200 }] Co 5.349495 2.685049 15.497271 0.791861 Co 5.001673 3.293054 0.247728 0.791840 Co 5.702132 3.290274 7.872613 0.791775 H 4.713249 3.898279 18.269624 0.080231 H 5.206620 5.531367 19.644363 0.128673 H -2.337360 6.293228 17.384392 0.128407 H 7.511874 4.873313 15.808360 0.096494 H 5.284746 7.690899 20.179619 0.119288 H 0.551698 0.039854 21.773951 0.116703 H 4.221483 0.102879 20.332876 0.099622 H -1.527739 7.524995 19.033622 0.110335 H 3.016950 4.713897 15.074098 0.098276 H 2.412811 6.427619 13.717658 0.125581 H 5.440463 5.543416 11.352465 0.120812 H 6.103465 3.961304 12.820989 0.090362 H 1.644928 7.529629 12.070715 0.107066 H 1.063799 9.222035 10.590755 0.104449 H 10.155853 0.060244 9.193141 0.119605 H 5.343073 7.528703 10.533569 0.114835 H 6.370485 3.237444 3.020081 0.080095 H 7.538095 1.993628 4.394820 0.128607 H 1.267676 8.145977 2.134849 0.128466 H 5.815575 0.326247 0.558817 0.096505 H 9.369241 0.846203 4.930076 0.119323 H 5.109765 8.770665 6.524408 0.116730 H 3.329454 5.561026 5.083333 0.099626 H 1.929607 6.828940 3.784079 0.110288 H 7.924979 4.298673 22.698755 0.098286 H -0.991024 3.965012 21.342315 0.125391 H 7.431608 1.785089 18.977123 0.121069 H 5.729958 2.001969 20.445646 0.090415 H 0.347286 4.079013 19.695372 0.107133 H 2.103517 3.736083 18.215412 0.104483 H 0.325347 0.443028 16.817798 0.119595 H 9.199611 0.876788 18.158226 0.114970 H 4.969567 2.132654 10.644966 0.080296 H 3.308585 1.743382 12.019706 0.128760 H 1.069685 4.097549 9.759735 0.128367 H 2.725850 4.068818 8.183703 0.096394 H 1.399313 0.731275 12.554962 0.119324 H 10.391836 0.457858 14.149294 0.116640 H 8.502363 3.604472 12.708219 0.099545 H -0.401868 4.182819 11.408965 0.110413 H 5.111371 0.255807 7.449441 0.098407 H -1.421787 8.144123 6.093001 0.125510 H 3.181229 1.939871 3.727808 0.120835 H 4.219877 3.305103 5.196332 0.090393 H -1.992215 6.928112 4.446058 0.107145 H -3.167316 5.578636 2.966098 0.104426 H 5.572100 8.765104 1.568484 0.119602 H 1.510616 0.862886 2.908912 0.114753 C 5.435647 4.465504 18.024870 0.088123 C 5.737449 5.396049 18.866640 -0.188773 C 6.837100 6.205178 18.621886 0.141176 C -3.178553 5.876151 17.539937 -0.189140 C 7.058101 4.958582 16.638693 0.111429 C -3.517813 7.327579 19.520842 0.045775 C -4.510977 7.942999 20.275691 -0.131596 C -4.141751 8.953252 21.188371 -0.079435 C 2.534816 0.182587 21.259281 -0.007915 C -1.979907 8.953252 20.396924 -0.104767 C -2.224987 7.885535 19.568878 -0.142116 C 2.869795 1.370793 22.165100 0.566050 C 3.558482 4.902971 14.314674 0.098203 C 3.183904 5.922493 13.493491 -0.178525 C 3.876337 6.241325 12.361218 0.136714 C 4.935320 5.428488 12.148488 -0.186349 C 5.315248 4.455309 13.015420 0.083443 C 3.532261 7.339628 11.462262 0.060058 C 2.295622 7.868852 11.466836 -0.138549 C 1.958503 8.897642 10.593042 -0.107981 C 8.190394 0.198343 9.758134 -0.007331 C 4.141751 8.953252 9.758134 -0.074056 C 4.468168 7.887389 10.572455 -0.133166 C 7.828659 1.306841 8.820292 0.567107 C 6.500516 2.328216 2.775327 0.088239 C 7.155491 1.601576 3.617097 -0.188626 C 7.306392 0.244685 3.372343 0.141081 C 1.327073 9.083009 2.290394 -0.189270 C 6.116307 0.676592 1.389150 0.111505 C 2.753676 8.651103 4.271299 0.045794 C 3.783228 9.203498 5.026148 -0.131655 C 4.473520 8.378613 5.938829 -0.079461 C 4.241817 6.981868 6.009739 -0.007741 C 3.392597 6.506401 5.147381 -0.104836 C 2.590468 7.252505 4.319335 -0.142036 C 5.103344 6.097665 6.915557 0.565752 C 7.817957 3.735156 21.939331 0.098287 C -1.814023 3.549788 21.118148 -0.178161 C 8.818078 2.790708 19.985875 0.136369 C 7.584649 2.280021 19.773145 -0.186572 C 6.551887 2.437583 20.640077 0.083561 C -0.760926 2.539535 19.086919 0.060192 C 0.315715 3.345884 19.091494 -0.138632 C 1.375233 3.123443 18.217699 -0.108102 C 1.427673 2.076116 17.382791 -0.007467 C 0.331768 1.204889 17.382791 -0.074169 C -0.754505 1.455135 18.197112 -0.133176 C 2.568528 1.835139 16.444949 0.567302 C 4.117136 2.474657 10.400213 0.088122 C 3.160360 2.270752 11.241983 -0.188732 C 1.909808 2.818513 10.997229 0.140978 C 1.851481 3.577594 9.915279 -0.188975 C 2.878892 3.633204 9.014036 0.111608 C 0.764137 2.558072 11.896185 0.045949 C 0.727750 1.390257 12.651034 -0.131809 C -0.331768 1.204889 13.563714 -0.079319 C 9.276667 2.103922 13.634624 -0.007874 C -1.412690 3.077101 12.772267 -0.104547 C -0.365480 3.398714 11.944221 -0.142356 C 8.080161 1.799919 14.540443 0.566004 C 4.676861 0.630250 6.690017 0.097920 C -1.369882 9.064473 5.868833 -0.178519 C 3.358885 0.236344 4.736561 0.136762 C 3.533331 1.559868 4.523831 -0.186214 C 4.186166 2.375485 5.390763 0.083192 C -2.771335 8.657591 3.837605 0.060108 C -2.611337 7.322018 3.842179 -0.138758 C -3.333735 6.515669 2.968385 -0.107921 C 6.435233 6.993917 2.133477 -0.007358 C -4.473520 8.378613 2.133477 -0.073941 C -3.713663 9.194230 2.947798 -0.133130 C 5.656113 6.126397 1.195634 0.567104 N 6.014101 4.193941 16.865148 -0.234501 N 4.647430 4.143891 14.111094 -0.236707 N 5.976108 1.963042 1.615605 -0.234443 N 6.616100 3.171639 21.735751 -0.236917 N 4.063090 3.111394 9.240491 -0.234723 N 4.789770 1.952847 6.486437 -0.236483 O 1.939774 1.797138 0.057186 -0.588357 O 6.624662 1.699820 8.827154 -0.573766 O 8.750119 1.768406 8.074593 -0.583636 O 4.066301 1.726699 22.158238 -0.563986 O 5.937581 6.689915 7.681843 -0.588226 O 3.510857 2.681341 16.451811 -0.573816 O 2.507525 0.806349 15.699250 -0.583669 O 4.813314 4.883508 6.908695 -0.563861 O 8.175946 0.781324 15.306728 -0.588352 O 5.917781 4.887215 1.202497 -0.573825 O 4.795656 6.693622 0.449936 -0.583602 O 7.173685 2.658171 14.533580 -0.563984 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 Co 5.349495 2.685049 15.497271 0.791861 130.930855 0.27499512E+04 0.95348069E+05 19.687919 16.103195 0.474167 1.975815 0.996587 50.541865 139.194109 0.499561 0.353615 -1.192093 0.001011 -0.161676 0.004053 0.161730 0.003651 -0.051387 -0.001401 0.085733 0.210733 -0.078149 -0.021039 0.099189 23.806212 33.434535 -0.285582 -2.581932 16.188570 0.081847 21.795530 2.842204 2 Co 5.001673 3.293054 0.247728 0.791840 130.928668 0.27499604E+04 0.95348485E+05 19.687765 16.103232 0.474876 1.976010 0.996586 50.541743 139.193918 0.499560 0.353615 -1.192092 -0.140571 0.079994 0.004119 0.161791 0.035353 0.024878 0.044933 -0.049798 0.210118 -0.078278 -0.020789 0.099067 23.805848 20.747321 7.609674 1.361857 28.873714 2.195807 21.796509 2.842057 3 Co 5.702132 3.290274 7.872613 0.791775 130.933807 0.27501087E+04 0.95354535E+05 19.687906 16.103367 0.474481 1.975883 0.996582 50.543934 139.198823 0.499574 0.353602 -1.192108 0.139527 0.081749 0.004077 0.161763 -0.038896 0.026658 -0.043868 -0.036263 0.210716 -0.078044 -0.021051 0.099094 23.805913 20.252928 -7.323912 1.219983 29.367840 -2.277676 21.796971 2.842238 4 H 4.713249 3.898279 18.269624 0.080231 1.202508 0.85400243E+01 0.85142328E+02 1.854265 1.692412 -1.051534 2.358054 0.996938 3.721631 10.468343 0.488467 1.257722 -0.712657 -0.034375 -0.024057 0.015691 0.044795 0.009170 -0.016299 0.000170 -0.000344 0.007826 -0.018789 -0.000099 0.018888 1.959566 2.320192 0.711917 -0.052880 1.981520 -0.086433 1.576987 0.000496 5 H 5.206620 5.531367 19.644363 0.128673 1.184523 0.89959424E+01 0.90542440E+02 1.826075 1.738979 -1.005119 2.407269 0.997770 3.459278 9.664941 0.482755 1.260589 -0.714761 -0.020415 0.004425 0.027872 0.034831 0.007441 -0.009300 0.004848 0.008844 -0.001829 -0.014538 0.002104 0.012434 1.839492 1.668198 0.016582 -0.332802 1.681697 0.183190 2.168582 0.000462 6 H -2.337360 6.293228 17.384392 0.128407 1.147408 0.86219952E+01 0.85109474E+02 1.732528 1.659903 -0.871962 2.467135 0.999107 3.276513 8.808693 0.517782 1.198365 -0.730269 0.030230 0.013969 -0.003367 0.033471 0.009169 -0.008524 0.006704 0.015903 0.003355 -0.017826 0.003669 0.014157 1.738689 2.011589 0.361332 -0.070044 1.688598 0.058342 1.515881 0.000336 7 H 7.511874 4.873313 15.808360 0.096494 1.242624 0.89367996E+01 0.89205229E+02 1.842221 1.696346 -0.910860 2.439257 0.998574 3.419994 9.311712 0.508182 1.207475 -0.727304 0.023850 -0.000650 -0.041951 0.048261 0.008860 -0.010499 0.001312 0.014667 0.016872 -0.016048 -0.000624 0.016672 1.915274 1.659790 -0.086223 -0.413474 1.552288 0.300723 2.533744 0.000178 8 H 5.284746 7.690899 20.179619 0.119288 1.165411 0.89252616E+01 0.89151405E+02 1.770921 1.704970 -0.894307 2.457613 0.998625 3.371759 9.213929 0.502060 1.221360 -0.724495 -0.039453 -0.005679 -0.000312 0.039861 0.000238 -0.002150 0.011820 0.027600 -0.017655 -0.020514 0.003534 0.016980 1.780535 2.131801 0.219767 0.114850 1.695049 0.101694 1.514755 0.000027 9 H 0.551698 0.039854 21.773951 0.116703 1.170244 0.89140429E+01 0.89839002E+02 1.828807 1.742675 -1.080357 2.364789 0.996869 3.584041 10.139871 0.475693 1.277583 -0.709789 -0.030464 0.012201 0.028474 0.043447 -0.000375 -0.008456 0.007275 0.024825 -0.010569 -0.015833 -0.002080 0.017913 1.852522 1.902974 -0.185924 -0.356769 1.661618 0.200641 1.992973 -0.000061 10 H 4.221483 0.102879 20.332876 0.099622 1.156876 0.82332762E+01 0.80647809E+02 1.753349 1.622654 -0.972128 2.399042 0.998161 3.480337 9.437638 0.521406 1.199252 -0.727351 0.028901 0.018629 -0.004801 0.034718 0.004732 -0.010340 0.004518 0.014001 -0.015298 -0.014367 -0.000780 0.015147 1.835676 2.274305 0.578475 0.028504 1.779653 0.082060 1.453069 -0.000028 11 H -1.527739 7.524995 19.033622 0.110335 1.197111 0.90120018E+01 0.89692951E+02 1.756481 1.676413 -0.937547 2.424769 0.998494 3.359010 8.983705 0.526256 1.169424 -0.736841 0.029984 -0.010143 -0.021055 0.038016 0.003819 -0.009100 0.011205 0.014879 -0.028754 -0.020660 0.005127 0.015533 1.758690 1.840598 -0.164505 -0.264561 1.714361 0.301851 1.721110 0.000010 12 H 3.016950 4.713897 15.074098 0.098276 1.219989 0.87859087E+01 0.87554182E+02 1.835784 1.693509 -0.940405 2.425756 0.998454 3.451310 9.469405 0.502107 1.224108 -0.722936 -0.031131 -0.008593 0.038276 0.050080 -0.007348 -0.014106 -0.001540 0.014494 -0.002293 -0.015364 -0.003775 0.019138 1.909061 1.744967 0.169010 -0.466636 1.619667 -0.397221 2.362550 0.000135 13 H 2.412811 6.427619 13.717658 0.125581 1.148250 0.86234193E+01 0.85169672E+02 1.736487 1.662259 -0.874016 2.467523 0.999065 3.289397 8.860204 0.516121 1.201570 -0.729416 -0.027322 0.021368 0.010009 0.036101 -0.009521 -0.011423 -0.004658 0.007112 0.001363 -0.017116 0.002565 0.014551 1.745195 1.887736 -0.400731 -0.102028 1.797163 -0.022169 1.550686 0.000333 14 H 5.440463 5.543416 11.352465 0.120812 1.178028 0.90086427E+01 0.90786098E+02 1.824038 1.742664 -0.995865 2.407699 0.997796 3.506748 9.833459 0.480780 1.264152 -0.713597 0.016563 0.004163 -0.030149 0.034650 -0.007914 -0.007325 -0.005728 0.008750 0.002461 -0.014505 0.003945 0.010560 1.837768 1.651949 -0.046420 -0.301597 1.690762 -0.170452 2.170593 0.000521 15 H 6.103465 3.961304 12.820989 0.090362 1.157017 0.80317886E+01 0.78909499E+02 1.811891 1.644731 -1.050420 2.362963 0.997286 3.650808 10.216538 0.493606 1.263015 -0.711430 0.039332 -0.021427 -0.011270 0.046186 -0.007916 -0.014406 -0.000424 0.005568 0.008588 -0.015724 -0.002080 0.017803 1.925390 2.412741 -0.684120 -0.014334 1.836938 0.032713 1.526492 0.000358 16 H 1.644928 7.529629 12.070715 0.107066 1.200519 0.90455398E+01 0.90191467E+02 1.766582 1.684099 -0.939039 2.422531 0.998485 3.380516 9.076117 0.522448 1.175796 -0.735179 -0.025760 -0.008635 0.023831 0.036139 -0.004513 -0.007827 -0.010717 0.017879 -0.013766 -0.018868 0.004416 0.014452 1.771759 1.803863 0.119112 -0.275708 1.695891 -0.318216 1.815524 0.000013 17 H 1.063799 9.222035 10.590755 0.104449 1.186423 0.85345149E+01 0.84022665E+02 1.756939 1.633747 -1.022245 2.379579 0.997957 3.436377 9.223085 0.530477 1.172795 -0.734294 -0.034722 0.012894 0.000118 0.037039 -0.002823 -0.007441 -0.006647 0.021839 -0.014676 -0.015234 -0.000788 0.016022 1.830126 2.333012 -0.500014 0.089058 1.691971 -0.105106 1.465396 -0.000032 18 H 10.155853 0.060244 9.193141 0.119605 1.156528 0.87534931E+01 0.87846483E+02 1.819008 1.730640 -1.061750 2.377688 0.997126 3.546621 10.022189 0.475663 1.283109 -0.708818 0.031262 0.013724 -0.026008 0.042919 0.000455 -0.009311 -0.006798 0.024810 -0.020102 -0.015916 -0.003473 0.019389 1.843796 1.903393 0.207767 -0.350015 1.680627 -0.213835 1.947369 -0.000053 19 H 5.343073 7.528703 10.533569 0.114835 1.194121 0.91699089E+01 0.92380857E+02 1.808862 1.733903 -1.005569 2.401508 0.997568 3.458634 9.547180 0.494508 1.229464 -0.722011 0.037150 -0.010940 -0.008798 0.039714 -0.002287 -0.006327 -0.009656 0.022646 -0.020150 -0.018128 0.001710 0.016417 1.824582 2.103853 -0.334014 -0.006712 1.803261 -0.083160 1.566633 0.000031 20 H 6.370485 3.237444 3.020081 0.080095 1.202865 0.85427890E+01 0.85173161E+02 1.854273 1.692411 -1.050759 2.358291 0.996952 3.722008 10.468150 0.488607 1.257313 -0.712745 -0.003705 0.041871 0.015673 0.044861 -0.004708 0.008277 0.014069 -0.015677 0.007820 -0.018772 -0.000146 0.018918 1.959583 1.449643 -0.209324 -0.048401 2.852117 0.089005 1.576988 0.000497 21 H 7.538095 1.993628 4.394820 0.128607 1.184987 0.90002718E+01 0.90596887E+02 1.826557 1.739399 -1.005553 2.407078 0.997768 3.459865 9.667153 0.482697 1.260590 -0.714761 0.014059 0.015469 0.027872 0.034840 0.000115 0.008859 0.005633 -0.017333 -0.001824 -0.014554 0.002105 0.012449 1.839987 1.664356 -0.014128 0.325202 1.686355 0.196723 2.169250 0.000462 22 H 1.267676 8.145977 2.134849 0.128466 1.147493 0.86230634E+01 0.85125056E+02 1.732852 1.660199 -0.872699 2.466883 0.999103 3.276538 8.809833 0.517631 1.198644 -0.730206 -0.003010 -0.033142 -0.003353 0.033446 0.002300 0.010084 0.004043 -0.023839 0.003386 -0.017844 0.003674 0.014170 1.739015 1.456667 -0.040814 0.085576 2.244234 0.031503 1.516145 0.000337 23 H 5.815575 0.326247 0.558817 0.096505 1.242867 0.89389840E+01 0.89235257E+02 1.842729 1.696761 -0.911476 2.439005 0.998573 3.420302 9.313925 0.508011 1.207771 -0.727237 -0.012483 -0.020314 -0.041939 0.048243 0.001926 0.006380 0.008432 -0.022731 0.016862 -0.016067 -0.000613 0.016680 1.915832 1.654263 0.089704 0.467408 1.558623 0.207818 2.534611 0.000180 24 H 9.369241 0.846203 4.930076 0.119323 1.165100 0.89222819E+01 0.89113790E+02 1.770569 1.704657 -0.893498 2.457946 0.998627 3.371332 9.212217 0.502120 1.221320 -0.724504 0.014805 0.037008 -0.000299 0.039861 0.011847 0.011308 -0.004051 -0.014217 -0.017572 -0.020518 0.003538 0.016980 1.780174 1.613631 0.079189 0.030638 2.212399 -0.150258 1.514493 0.000027 25 H 5.109765 8.770665 6.524408 0.116730 1.170291 0.89143089E+01 0.89840561E+02 1.828673 1.742552 -1.080060 2.364863 0.996871 3.584040 10.139144 0.475780 1.277366 -0.709834 0.025788 0.020290 0.028448 0.043428 0.010938 0.010549 0.003700 -0.011768 -0.010559 -0.015849 -0.002083 0.017931 1.852385 1.882837 0.197446 0.352102 1.681490 0.208625 1.992829 -0.000062 26 H 3.329454 5.561026 5.083333 0.099626 1.156699 0.82317629E+01 0.80628807E+02 1.753140 1.622484 -0.971955 2.399111 0.998161 3.480000 9.436299 0.521446 1.199221 -0.727360 0.001672 -0.034367 -0.004831 0.034745 0.003687 0.009067 0.006680 -0.015185 -0.015198 -0.014338 -0.000777 0.015115 1.835437 1.402200 -0.075016 0.056800 2.651204 -0.065695 1.452908 -0.000028 27 H 1.929607 6.828940 3.784079 0.110288 1.197036 0.90108774E+01 0.89674690E+02 1.755976 1.675960 -0.935439 2.425540 0.998505 3.359090 8.982167 0.526516 1.168938 -0.736952 -0.023778 -0.020898 -0.021037 0.038009 0.004555 0.014283 0.002297 -0.014056 -0.028756 -0.020689 0.005118 0.015571 1.758179 1.887817 0.136858 0.393504 1.666103 0.078154 1.720617 0.000010 28 H 7.924979 4.298673 22.698755 0.098286 1.220126 0.87870515E+01 0.87567410E+02 1.835817 1.693537 -0.940603 2.425646 0.998448 3.451424 9.469461 0.502145 1.223989 -0.722962 0.008085 0.031234 0.038302 0.050079 0.009949 0.005734 0.012989 0.005510 -0.002379 -0.015371 -0.003779 0.019150 1.909095 1.504631 -0.030236 -0.110676 1.860040 0.602751 2.362613 0.000137 29 H -0.991024 3.965012 21.342315 0.125391 1.148748 0.86279129E+01 0.85223814E+02 1.736856 1.662586 -0.873772 2.467469 0.999061 3.290222 8.862479 0.516128 1.201417 -0.729451 0.032232 0.012995 0.009952 0.036150 0.007838 0.001698 0.012240 0.012945 0.001387 -0.017129 0.002554 0.014576 1.745571 2.167390 0.239689 0.031842 1.518345 0.099481 1.550980 0.000334 30 H 7.431608 1.785089 18.977123 0.121069 1.177127 0.90005259E+01 0.90688324E+02 1.823539 1.742226 -0.997172 2.407338 0.997784 3.505403 9.830402 0.480674 1.264656 -0.713491 -0.004601 -0.016363 -0.030055 0.034529 0.007742 -0.001275 0.009207 0.009303 0.002405 -0.014484 0.003912 0.010572 1.837257 1.720818 0.006395 0.003171 1.621038 0.346245 2.169914 0.000522 31 H 5.729958 2.001969 20.445646 0.090415 1.157170 0.80329691E+01 0.78925063E+02 1.812142 1.644917 -1.051174 2.362625 0.997277 3.651079 10.218004 0.493542 1.263116 -0.711406 -0.038185 -0.023330 -0.011224 0.046134 0.006376 0.006846 0.012712 0.010947 0.008677 -0.015754 -0.002083 0.017837 1.925682 2.573840 0.591561 0.035527 1.676545 -0.003936 1.526661 0.000359 32 H 0.347286 4.079013 19.695372 0.107133 1.200239 0.90430149E+01 0.90160931E+02 1.766396 1.683934 -0.939096 2.422564 0.998486 3.380124 9.075101 0.522435 1.175895 -0.735156 0.005386 0.026600 0.023804 0.036100 0.009999 -0.005359 0.012143 -0.001137 -0.013777 -0.018868 0.004404 0.014463 1.771571 1.619577 -0.012801 -0.137713 1.879808 0.397799 1.815328 0.000015 33 H 2.103517 3.736083 18.215412 0.104483 1.186398 0.85343538E+01 0.84021763E+02 1.757023 1.633816 -1.022120 2.379638 0.997957 3.436329 9.223381 0.530418 1.172915 -0.734265 0.028511 0.023598 0.000118 0.037011 0.010879 -0.002032 0.009749 -0.006031 -0.014698 -0.015225 -0.000800 0.016026 1.830222 2.285394 0.527632 -0.135568 1.739811 -0.024575 1.465460 -0.000030 34 H 0.325347 0.443028 16.817798 0.119595 1.156294 0.87513674E+01 0.87820164E+02 1.818808 1.730469 -1.061952 2.377641 0.997125 3.546314 10.021166 0.475669 1.283167 -0.708807 -0.003731 -0.033936 -0.026007 0.042918 0.010521 -0.001224 0.011446 -0.013203 -0.020091 -0.015901 -0.003486 0.019386 1.843588 1.556250 -0.007424 -0.010171 2.027365 0.409932 1.947149 -0.000052 35 H 9.199611 0.876788 18.158226 0.114970 1.194000 0.91689892E+01 0.92371806E+02 1.808968 1.733998 -1.006539 2.401189 0.997562 3.458391 9.547375 0.494403 1.229723 -0.721953 -0.027986 -0.026644 -0.008835 0.039638 0.010965 -0.005204 0.010296 -0.007344 -0.020124 -0.018130 0.001713 0.016416 1.824693 2.167813 0.297200 -0.068657 1.739536 0.047396 1.566731 0.000033 36 H 4.969567 2.132654 10.644966 0.080296 1.202309 0.85383028E+01 0.85119985E+02 1.853974 1.692178 -1.051080 2.358205 0.996937 3.721186 10.466415 0.488533 1.257628 -0.712678 0.038034 -0.017696 0.015667 0.044780 -0.004434 0.007991 -0.014202 0.016020 0.007856 -0.018779 -0.000098 0.018878 1.959238 2.682201 -0.502468 0.101260 1.618749 -0.002573 1.576764 0.000496 37 H 3.308585 1.743382 12.019706 0.128760 1.184403 0.89951800E+01 0.90537208E+02 1.826377 1.739246 -1.006661 2.406764 0.997760 3.459083 9.666047 0.482554 1.261082 -0.714657 0.006324 -0.019876 0.027849 0.034794 -0.007553 0.000479 -0.010457 0.008481 -0.001921 -0.014515 0.002071 0.012444 1.839804 1.692950 -0.002451 0.007756 1.657466 -0.379914 2.168996 0.000461 38 H 1.069685 4.097549 9.759735 0.128367 1.147897 0.86266563E+01 0.85168588E+02 1.733190 1.660488 -0.873118 2.466644 0.999098 3.277058 8.811376 0.517618 1.198561 -0.730225 -0.027210 0.019172 -0.003387 0.033458 -0.011488 -0.001545 -0.010718 0.007916 0.003359 -0.017825 0.003665 0.014160 1.739364 2.083180 -0.320763 -0.015488 1.618522 -0.089894 1.516388 0.000335 39 H 2.725850 4.068818 8.183703 0.096394 1.242625 0.89366882E+01 0.89201250E+02 1.841977 1.696148 -0.910376 2.439388 0.998571 3.420025 9.310764 0.508311 1.207209 -0.727365 -0.011375 0.021002 -0.041961 0.048282 -0.010789 0.004117 -0.009755 0.008030 0.016930 -0.016068 -0.000619 0.016687 1.915005 1.504309 -0.003448 -0.053675 1.707358 -0.508311 2.533347 0.000179 40 H 1.399313 0.731275 12.554962 0.119324 1.165391 0.89251353E+01 0.89149965E+02 1.770901 1.704957 -0.894442 2.457539 0.998624 3.371773 9.214004 0.502061 1.221359 -0.724494 0.024619 -0.031335 -0.000304 0.039850 -0.012094 -0.009152 -0.007788 -0.013377 -0.017618 -0.020525 0.003531 0.016994 1.780515 1.994531 -0.298979 -0.145491 1.832260 0.048613 1.514754 0.000025 41 H 10.391836 0.457858 14.149294 0.116640 1.170269 0.89141340E+01 0.89838963E+02 1.828730 1.742603 -1.080562 2.364701 0.996876 3.584049 10.139402 0.475742 1.277465 -0.709815 0.004678 -0.032491 0.028499 0.043471 -0.010549 -0.002058 -0.010949 -0.013069 -0.010599 -0.015808 -0.002098 0.017906 1.852444 1.560875 -0.011543 0.004632 2.003554 -0.409267 1.992904 -0.000062 42 H 8.502363 3.604472 12.708219 0.099545 1.157207 0.82358476E+01 0.80677459E+02 1.753497 1.622759 -0.971512 2.399229 0.998164 3.480725 9.438250 0.521472 1.199033 -0.727401 -0.030596 0.015703 -0.004825 0.034728 -0.008445 0.001237 -0.011226 0.001216 -0.015400 -0.014405 -0.000758 0.015163 1.835846 2.404584 -0.503555 -0.085316 1.649813 -0.016347 1.453142 -0.000029 43 H -0.401868 4.182819 11.408965 0.110413 1.196600 0.90073145E+01 0.89634343E+02 1.755956 1.675959 -0.936928 2.425105 0.998505 3.358317 8.981155 0.526337 1.169400 -0.736847 -0.006204 0.031026 -0.021054 0.038005 -0.008348 -0.005145 -0.013483 -0.000837 -0.028731 -0.020649 0.005116 0.015533 1.758157 1.603036 0.027571 -0.129076 1.950843 -0.379809 1.720590 0.000007 44 H 5.111371 0.255807 7.449441 0.098407 1.219250 0.87796609E+01 0.87477125E+02 1.835129 1.692979 -0.940176 2.425932 0.998453 3.450280 9.466048 0.502149 1.224212 -0.722914 0.022963 -0.022620 0.038225 0.050001 -0.002637 0.008402 -0.011457 -0.019955 -0.002300 -0.015366 -0.003794 0.019160 1.908345 1.796717 -0.138662 0.576949 1.566776 -0.205353 2.361542 0.000135 45 H -1.421787 8.144123 6.093001 0.125510 1.148713 0.86277152E+01 0.85223170E+02 1.737000 1.662709 -0.874506 2.467287 0.999066 3.290023 8.862622 0.516031 1.201623 -0.729404 -0.004837 -0.034331 0.010015 0.036087 0.001696 0.009746 -0.007565 -0.020057 0.001334 -0.017124 0.002571 0.014553 1.745720 1.473136 0.161221 0.070243 2.212927 -0.077333 1.551098 0.000333 46 H 3.181229 1.939871 3.727808 0.120835 1.177958 0.90079695E+01 0.90778012E+02 1.824000 1.742624 -0.995863 2.407716 0.997793 3.506668 9.833304 0.480773 1.264189 -0.713589 -0.011873 0.012272 -0.030132 0.034634 0.000166 0.008638 -0.003477 -0.018073 0.002453 -0.014514 0.003955 0.010559 1.837731 1.640817 0.040016 0.298409 1.701821 -0.175965 2.170556 0.000523 47 H 4.219877 3.305103 5.196332 0.090393 1.156818 0.80300839E+01 0.78886590E+02 1.811487 1.644409 -1.049767 2.363220 0.997294 3.650312 10.213916 0.493733 1.262789 -0.711480 -0.001119 0.044767 -0.011255 0.046174 0.001545 0.007549 -0.012263 -0.016508 0.008629 -0.015709 -0.002095 0.017805 1.924934 1.388177 0.092712 -0.021146 2.860418 -0.028743 1.526208 0.000359 48 H -1.992215 6.928112 4.446058 0.107145 1.200059 0.90413153E+01 0.90138987E+02 1.766148 1.683721 -0.938154 2.422942 0.998492 3.379892 9.073976 0.522499 1.175817 -0.735174 0.020360 -0.017974 0.023781 0.036099 -0.005479 0.013188 -0.001426 -0.016759 -0.013748 -0.018860 0.004412 0.014447 1.771318 1.825565 -0.106249 0.413242 1.673331 -0.079602 1.815057 0.000014 49 H -3.167316 5.578636 2.966098 0.104426 1.186500 0.85350620E+01 0.84028765E+02 1.756955 1.633750 -1.021657 2.379811 0.997966 3.436467 9.223139 0.530504 1.172725 -0.734310 0.006191 -0.036536 0.000143 0.037057 -0.008040 0.009467 -0.003121 -0.015803 -0.014714 -0.015223 -0.000795 0.016018 1.830149 1.419208 -0.027581 0.046494 2.605850 0.129690 1.465390 -0.000029 50 H 5.572100 8.765104 1.568484 0.119602 1.156340 0.87515806E+01 0.87820430E+02 1.818620 1.730300 -1.060772 2.378079 0.997135 3.546255 10.019995 0.475784 1.282885 -0.708866 -0.027529 0.020197 -0.026016 0.042926 -0.010977 0.010524 -0.004668 -0.011653 -0.020050 -0.015903 -0.003486 0.019389 1.843392 1.915826 -0.200265 0.360051 1.667425 -0.196127 1.946925 -0.000051 51 H 1.510616 0.862886 2.908912 0.114753 1.194344 0.91720753E+01 0.92408367E+02 1.809108 1.734124 -1.005911 2.401340 0.997562 3.459042 9.548677 0.494468 1.229487 -0.722006 -0.009091 0.037691 -0.008778 0.039753 -0.008667 0.011516 -0.000661 -0.015258 -0.020076 -0.018106 0.001698 0.016408 1.824835 1.589342 0.036858 0.075388 2.318337 0.035771 1.566825 0.000033 52 C 5.435647 4.465504 18.024870 0.088123 26.307327 0.31449477E+03 0.68626963E+04 7.800928 5.990017 0.092709 2.042097 0.999800 26.062284 73.712669 0.656071 0.427833 -1.050272 0.037999 0.012610 -0.052898 0.066341 -0.010884 -0.003335 -0.039353 0.038696 -0.049563 -0.054443 0.021366 0.033077 8.943583 7.697426 3.280691 0.217772 8.963205 3.014075 10.170117 -0.000798 53 C 5.737449 5.396049 18.866640 -0.188773 31.255368 0.40699265E+03 0.94396709E+04 8.645993 6.741270 0.168906 2.036606 0.999484 29.169731 84.099340 0.630678 0.418724 -1.059602 0.009446 0.009905 -0.002725 0.013955 -0.022752 -0.006364 -0.018244 0.011092 0.032266 -0.036047 0.012193 0.023854 9.907411 8.188799 4.016274 0.653859 11.472171 3.821154 10.061263 0.003008 54 C 6.837100 6.205178 18.621886 0.141176 33.529461 0.37288332E+03 0.84255587E+04 9.261903 6.556699 -0.076664 2.000891 0.999366 25.504917 71.581009 0.626977 0.432343 -1.055622 -0.011057 0.001283 -0.002108 0.011329 -0.010514 0.013102 -0.011090 0.005779 -0.032477 -0.019164 -0.005451 0.024615 11.705146 7.948819 3.921030 0.775358 14.957203 6.846726 12.209417 -0.006516 55 C -3.178553 5.876151 17.539937 -0.189140 31.174834 0.40959411E+03 0.94906676E+04 8.585475 6.739589 0.216933 2.049869 0.999792 28.995840 82.856590 0.635651 0.415857 -1.064162 -0.010110 -0.006655 -0.007158 0.014062 0.007038 0.004162 -0.019898 0.008084 -0.052532 -0.030383 0.011099 0.019284 9.729929 7.675697 2.174614 0.116332 9.867589 4.915518 11.646500 0.002752 56 C 7.058101 4.958582 16.638693 0.111429 24.709079 0.30736006E+03 0.66329331E+04 7.401614 5.856109 0.274854 2.110831 0.999760 25.217455 69.695219 0.678337 0.418410 -1.061821 -0.039425 -0.005176 0.026724 0.047909 -0.042119 -0.003403 -0.020704 0.022354 -0.001597 -0.050321 0.004179 0.046142 8.338414 6.993210 2.210423 -0.136419 7.846514 3.283371 10.175518 -0.005628 57 C -3.517813 7.327579 19.520842 0.045775 37.344526 0.43467692E+03 0.10167113E+05 9.809261 6.989015 -0.024448 1.999802 0.999423 26.928450 75.948785 0.621410 0.421402 -1.066436 -0.001998 0.013376 0.005497 0.014599 0.019455 -0.001874 0.022106 -0.020927 0.039570 -0.032938 -0.000764 0.033702 12.411933 9.748968 3.533611 1.564105 15.997845 7.868116 11.488985 0.000394 58 C -4.510977 7.942999 20.275691 -0.131596 31.731950 0.44901986E+03 0.10655814E+05 8.749987 7.099328 0.089571 2.001802 0.999482 29.586424 85.818248 0.613175 0.420921 -1.059970 0.008436 0.016560 0.014221 0.023402 0.017088 -0.008644 -0.008873 0.045346 -0.019900 -0.026848 -0.007835 0.034682 9.695232 8.495061 1.055869 0.346269 10.750492 4.926283 9.840141 -0.000557 59 C -4.141751 8.953252 21.188371 -0.079435 32.599731 0.46250844E+03 0.11084983E+05 9.038896 7.306119 -0.068904 1.954413 0.999430 29.607794 87.010291 0.590481 0.432798 -1.050005 0.019304 -0.021484 -0.014755 0.032433 -0.012755 -0.017557 -0.015663 0.012023 0.010736 -0.031084 0.009429 0.021655 10.094008 10.299493 2.628770 0.645706 10.105145 4.054688 9.877386 0.000452 60 C 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-0.067607 0.024815 0.042792 14.022778 21.450727 8.530687 3.407266 11.665354 2.189747 8.952252 0.032220 134 O 5.937581 6.689915 7.681843 -0.588226 31.763068 0.52662160E+03 0.12597450E+05 7.818164 7.037353 0.589968 2.194229 0.999548 29.008896 76.124462 0.726057 0.352656 -1.143803 -0.032904 0.032310 -0.010491 0.047293 0.077707 -0.034179 0.103607 0.095093 0.108112 -0.166308 0.062369 0.103939 8.066797 7.718143 1.671012 2.063500 7.877256 1.723597 8.604992 0.011987 135 O 3.510857 2.681341 16.451811 -0.573816 50.854193 0.64499271E+03 0.16263287E+05 11.077814 7.939450 -0.013108 2.026921 0.996329 28.957074 78.519410 0.662819 0.366486 -1.130626 -0.034686 -0.023562 -0.012276 0.043692 0.037275 0.018675 -0.039722 0.053668 -0.040823 -0.072058 0.019276 0.052782 14.180412 21.888209 8.464714 -3.768676 11.541782 -2.005008 9.111245 0.037119 136 O 2.507525 0.806349 15.699250 -0.583669 31.183199 0.51986761E+03 0.12400012E+05 7.726124 6.995702 0.570576 2.189426 0.999532 28.910867 75.841447 0.727404 0.353021 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0.16264940E+05 11.078178 7.939716 -0.013888 2.026626 0.996312 28.958609 78.524259 0.662816 0.366481 -1.130631 -0.002996 0.041764 -0.012303 0.043641 0.004695 -0.043683 0.003577 -0.091395 -0.040711 -0.072005 0.019242 0.052763 14.180874 6.797783 0.247432 0.148015 26.633149 4.266484 9.111689 0.037111 140 O 4.795656 6.693622 0.449936 -0.583602 31.182759 0.51985540E+03 0.12399646E+05 7.726005 6.995580 0.570627 2.189450 0.999535 28.910905 75.841260 0.727417 0.353017 -1.143124 0.027816 0.026576 0.016788 0.041974 -0.074022 -0.035506 -0.094279 0.106963 0.102985 -0.160158 0.068478 0.091680 7.939416 7.737998 -1.571741 2.136050 7.669385 -1.489337 8.410866 0.012573 141 O 7.173685 2.658171 14.533580 -0.563984 49.954880 0.62833098E+03 0.15756504E+05 10.970306 7.856722 -0.053167 2.018780 0.996027 28.758536 78.036682 0.662993 0.368405 -1.127957 0.032319 -0.020463 0.010456 0.039656 -0.031571 0.018905 0.039573 0.046924 -0.020744 -0.067576 0.024753 0.042823 14.022133 21.498580 -8.502128 -3.599551 11.616079 1.855645 8.951740 0.032219 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 8.999598 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= 53092 The rms potential error without charges in kcal/mol is= 4.59419 The rms potential error with partial charges in kcal/mol is= 0.62526 The RRMSE value at monopole order= 0.13610 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.62522 The RRMSE value at monopole order with cloud penetration is= 0.13609 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.65447 The RRMSE value at dipole order= 0.14246 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.64626 The RRMSE value at dipole order with cloud penetration= 0.14067 ****************************************************** 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.