51 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.215200 0.000000 0.000000 }, { -2.572365 8.560566 0.000000 }, { -0.573347 -4.566568 11.510040 }] Co 0.017116 -0.340358 2.062944 0.707025 Co 5.052372 4.334356 9.447096 0.707789 Co 2.534744 1.996999 5.755020 0.976141 H 7.143317 -0.132822 5.168008 0.118052 H 5.325424 0.733589 6.266066 0.116834 H 3.737588 1.740931 2.851037 0.125084 H 0.699853 6.025440 3.524374 0.130023 H -2.073829 4.126820 6.342032 0.118054 H -0.255936 3.260409 5.243974 0.116834 H 1.331900 2.253067 8.659003 0.125089 H 4.369635 -2.031442 7.985666 0.130032 C 5.732129 0.966731 1.229272 0.214831 C 5.545731 0.879809 2.676084 0.153577 C 6.458562 0.257808 4.675378 0.081865 C 5.355352 0.770361 5.338357 0.033077 C 4.433429 1.368735 3.342516 0.042561 C 1.933696 5.347612 4.963129 -0.040909 C 2.274885 5.499766 6.314408 -0.065688 C 0.919491 6.126382 4.422157 -0.135639 C 2.550744 4.310258 4.060742 0.595684 C 3.365098 4.697416 6.977386 0.608548 C -0.662641 3.027267 10.280768 0.214794 C -0.476243 3.114189 8.833956 0.153604 C -1.389074 3.736190 6.834662 0.081903 C -0.285864 3.223637 6.171683 0.033080 C 0.636059 2.625263 8.167524 0.042577 C 3.135792 -1.353614 6.546911 -0.040914 C 2.794603 -1.505768 5.195632 -0.065695 C 4.149997 -2.132384 7.087883 -0.135642 C 2.518744 -0.316260 7.449298 0.595681 C 1.704390 -0.703418 4.532654 0.608526 N 6.846475 0.515589 0.668273 -0.275516 N 6.141321 -3.772359 10.878369 -0.062249 N 4.983785 -3.186194 10.667505 -0.034492 N 4.915399 1.501497 0.328036 -0.232553 N 6.562250 0.311150 3.349882 -0.231263 N 4.334951 1.316168 4.674688 -0.178673 N -1.776987 3.478409 10.841767 -0.275637 N -1.071833 7.766357 0.631671 -0.062140 N 0.085703 7.180192 0.842535 -0.034478 N 0.154089 2.492501 11.182004 -0.232581 N -1.492762 3.682848 8.160158 -0.231355 N 0.734537 2.677830 6.835352 -0.178633 O 3.441718 4.634367 3.282663 -0.505588 O 2.068757 3.138710 4.139586 -0.559348 O 3.630198 3.540038 6.567399 -0.584285 O 3.969048 5.248982 7.930418 -0.509428 O 1.627770 -0.640369 8.227377 -0.505583 O 3.000731 0.855288 7.370454 -0.559345 O 1.439290 0.453960 4.942641 -0.584299 O 1.100440 -1.254984 3.579622 -0.509331 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 0.017116 -0.340358 2.062944 0.707025 139.532498 0.28441937E+04 0.99119389E+05 20.212549 16.207921 0.904896 2.089988 0.997698 51.315362 140.152179 0.507434 0.346359 -1.202284 0.024901 -0.054350 0.050234 0.078086 0.126228 0.045664 -0.073887 -0.401304 -0.305174 -0.222486 -0.074162 0.296648 23.285000 29.303880 -5.754247 -0.620990 12.621065 -0.423040 27.930056 2.678467 2 Co 5.052372 4.334356 9.447096 0.707789 139.506735 0.28434285E+04 0.99085874E+05 20.210030 16.205560 0.904949 2.090036 0.997699 51.309937 140.131686 0.507481 0.346351 -1.202293 -0.024782 0.054498 -0.050206 0.078134 0.127076 0.045289 -0.073981 -0.398876 -0.300817 -0.222120 -0.073293 0.295413 23.282414 29.301641 -5.754200 -0.620649 12.619714 -0.423169 27.925888 2.679757 3 Co 2.534744 1.996999 5.755020 0.976141 91.877033 0.17423482E+04 0.53870268E+05 16.440057 13.487766 1.179299 2.241831 0.994209 45.365122 117.779486 0.505959 0.391540 -1.162716 0.000000 -0.000003 -0.000001 0.000003 0.046019 0.122888 -0.080319 0.009655 0.273886 -0.171145 -0.003739 0.174885 20.021248 17.026948 -1.117789 -3.323388 28.620645 2.874356 14.416151 3.034425 4 H 7.143317 -0.132822 5.168008 0.118052 0.990669 0.69327299E+01 0.65915345E+02 1.671912 1.562801 -0.881256 2.477893 0.999194 3.353612 9.354081 0.487629 1.321096 -0.700662 0.035661 -0.022922 0.028578 0.051125 -0.012666 0.006270 -0.005543 0.005399 0.039244 -0.019496 0.000746 0.018750 1.725302 2.108419 -0.303376 0.357021 1.505761 -0.188051 1.561726 0.000498 5 H 5.325424 0.733589 6.266066 0.116834 1.058650 0.79156391E+01 0.77582531E+02 1.726481 1.655372 -1.026460 2.402422 0.997793 3.444889 9.668132 0.481384 1.298184 -0.705680 0.001399 -0.003227 0.049781 0.049905 -0.011819 0.010314 -0.003920 0.006665 0.057497 -0.022124 -0.002389 0.024513 1.743317 1.525484 0.039905 -0.110181 1.470530 -0.009703 2.233939 0.000416 6 H 3.737588 1.740931 2.851037 0.125084 1.172260 0.89922876E+01 0.92007616E+02 1.920688 1.820079 -1.387615 2.239432 0.993277 3.779756 11.239438 0.433322 1.381471 -0.687111 -0.034136 0.018319 -0.024893 0.046049 -0.002893 0.008763 -0.003456 0.018007 0.006101 -0.010964 -0.004064 0.015027 1.943322 2.190662 -0.403494 0.251765 1.762404 -0.097652 1.876899 0.000423 7 H 0.699853 6.025440 3.524374 0.130023 1.156507 0.89615870E+01 0.91225095E+02 1.871748 1.791390 -1.394364 2.229510 0.993309 3.728647 10.906054 0.448074 1.342848 -0.694958 -0.007684 -0.009973 -0.036632 0.038735 -0.001501 -0.000880 0.014571 -0.007792 0.000693 -0.012687 -0.004138 0.016825 1.891598 1.638336 -0.115555 0.261169 1.640681 -0.026281 2.395777 0.000118 8 H -2.073829 4.126820 6.342032 0.118054 0.990694 0.69329098E+01 0.65917488E+02 1.671943 1.562822 -0.881300 2.477872 0.999194 3.353623 9.354145 0.487625 1.321098 -0.700662 -0.035661 0.022923 -0.028581 0.051127 -0.012666 0.006271 -0.005542 0.005397 0.039244 -0.019495 0.000745 0.018750 1.725337 2.108469 -0.303392 0.357046 1.505785 -0.188064 1.561756 0.000499 9 H -0.255936 3.260409 5.243974 0.116834 1.058679 0.79158925E+01 0.77585469E+02 1.726498 1.655387 -1.026500 2.402403 0.997793 3.444891 9.668098 0.481388 1.298166 -0.705684 -0.001398 0.003225 -0.049781 0.049905 -0.011820 0.010313 -0.003919 0.006667 0.057502 -0.022126 -0.002387 0.024513 1.743335 1.525497 0.039906 -0.110183 1.470543 -0.009703 2.233964 0.000415 10 H 1.331900 2.253067 8.659003 0.125089 1.172238 0.89921056E+01 0.92005592E+02 1.920687 1.820078 -1.387652 2.239418 0.993277 3.779789 11.239647 0.433315 1.381497 -0.687105 0.034133 -0.018320 0.024894 0.046048 -0.002892 0.008761 -0.003456 0.017999 0.006106 -0.010961 -0.004062 0.015023 1.943322 2.190673 -0.403501 0.251764 1.762407 -0.097650 1.876887 0.000422 11 H 4.369635 -2.031442 7.985666 0.130032 1.156395 0.89605354E+01 0.91211853E+02 1.871642 1.791298 -1.394286 2.229556 0.993310 3.728494 10.905509 0.448080 1.342867 -0.694954 0.007688 0.009974 0.036635 0.038739 -0.001501 -0.000878 0.014570 -0.007790 0.000700 -0.012685 -0.004138 0.016823 1.891487 1.638255 -0.115546 0.261144 1.640597 -0.026281 2.395610 0.000118 12 C 5.732129 0.966731 1.229272 0.214831 34.437686 0.35107059E+03 0.78926351E+04 9.662601 6.520314 -0.242167 1.943743 0.999049 25.877413 74.850249 0.599936 0.454123 -1.032347 0.009587 -0.001518 -0.023329 0.025267 0.041547 -0.019161 0.015983 -0.067232 -0.045545 -0.059221 -0.002348 0.061568 12.246684 8.598429 -1.180623 -2.428871 5.335611 -0.597546 22.806010 0.000958 13 C 5.545731 0.879809 2.676084 0.153577 34.948710 0.37100405E+03 0.83874187E+04 9.546911 6.585605 -0.000519 2.033691 0.999392 25.420530 71.778410 0.618034 0.438373 -1.050104 0.031726 -0.019875 0.022447 0.043651 0.025460 0.016705 0.000409 -0.057231 -0.069919 -0.040733 -0.009787 0.050521 11.877208 10.575258 -2.207154 -3.193867 5.750083 0.169145 19.306283 -0.005262 14 C 6.458562 0.257808 4.675378 0.081865 25.326709 0.33425342E+03 0.73799126E+04 7.625643 6.208667 0.215016 2.100717 0.999424 25.611743 72.035326 0.641473 0.432466 -1.051124 0.005279 -0.009168 -0.055838 0.056832 0.025785 0.025612 -0.012876 -0.048628 -0.030819 -0.050618 0.009970 0.040648 8.356691 9.939453 -2.039240 -0.587889 5.283496 -0.249872 9.847124 -0.004082 15 C 5.355352 0.770361 5.338357 0.033077 25.184701 0.35856419E+03 0.80617726E+04 7.565793 6.410505 0.084676 2.040214 0.999501 26.682127 75.881907 0.633860 0.429783 -1.052117 -0.040722 0.012790 -0.023929 0.048934 0.017677 0.017916 -0.008756 -0.070993 0.017387 -0.049428 0.011946 0.037482 8.125025 9.852218 -1.992844 -1.049599 5.585412 0.067453 8.937447 -0.005028 16 C 4.433429 1.368735 3.342516 0.042561 27.577410 0.35540318E+03 0.80242323E+04 8.232948 6.501173 -0.155595 1.977006 0.997397 26.913319 78.320407 0.608318 0.445957 -1.035793 -0.004905 0.007649 0.052963 0.053737 0.052680 0.027265 -0.003253 -0.071511 -0.115505 -0.067534 -0.016220 0.083754 9.287274 9.898757 -2.472669 -2.649327 5.735293 0.729238 12.227772 -0.003086 17 C 1.933696 5.347612 4.963129 -0.040909 37.533737 0.49042028E+03 0.11858434E+05 9.827893 7.453250 -0.234989 1.916694 0.998831 28.634944 82.938390 0.596339 0.424770 -1.061067 -0.017715 0.040306 0.011370 0.045472 0.030111 -0.006062 -0.006082 0.014320 -0.018837 -0.027862 -0.007957 0.035818 11.608645 10.294816 -5.933073 0.922485 13.845527 0.959964 10.685592 0.004641 18 C 2.274885 5.499766 6.314408 -0.065688 38.160335 0.49928939E+03 0.12126089E+05 9.959811 7.515490 -0.069631 1.969807 0.999190 28.887467 83.830949 0.594489 0.424222 -1.061499 -0.028055 0.034422 -0.011337 0.045831 0.014290 -0.002599 0.007493 0.002150 -0.016714 -0.016504 -0.001088 0.017592 11.958248 12.013972 -6.349398 2.821021 12.858751 -0.737814 11.002020 0.003740 19 C 0.919491 6.126382 4.422157 -0.135639 34.439472 0.45847770E+03 0.11026133E+05 9.454549 7.314408 -0.225987 1.901164 0.998042 30.665217 91.944463 0.582009 0.437594 -1.041250 0.004209 0.001518 0.017444 0.018009 0.040241 -0.004062 0.012513 -0.010388 -0.001215 -0.043388 0.001503 0.041884 11.043043 10.762037 -6.288452 1.458454 13.025872 -0.449382 9.341219 0.002924 20 C 2.550744 4.310258 4.060742 0.595684 22.908919 0.25842074E+03 0.54088881E+04 7.495102 5.771548 -0.292613 1.961717 0.998976 22.636388 64.240224 0.605392 0.483380 -1.011177 -0.011283 -0.053505 -0.049590 0.073820 -0.034857 0.110153 -0.014499 0.079116 0.069146 -0.090421 -0.051693 0.142114 8.503520 7.222372 -0.223198 -2.842070 11.416190 0.588722 6.872000 -0.000053 21 C 3.365098 4.697416 6.977386 0.608548 23.639675 0.25050844E+03 0.52206279E+04 7.735466 5.711430 -0.116440 2.023434 0.999486 22.630473 64.809703 0.601876 0.488313 -1.005145 0.057045 -0.025758 0.027609 0.068410 0.034067 -0.087512 -0.027578 0.044656 0.049083 -0.073011 -0.042746 0.115756 9.169590 9.098329 -2.293685 3.323850 10.476807 0.828870 7.933633 -0.000854 22 C -0.662641 3.027267 10.280768 0.214794 34.440659 0.35110463E+03 0.78936517E+04 9.663230 6.520688 -0.242552 1.943593 0.999048 25.879494 74.859315 0.599906 0.454131 -1.032335 -0.009594 0.001507 0.023348 0.025287 0.041556 -0.019192 0.015997 -0.067313 -0.045497 -0.059276 -0.002318 0.061594 12.247438 8.598984 -1.180731 -2.428770 5.335940 -0.597679 22.807390 0.000929 23 C -0.476243 3.114189 8.833956 0.153604 34.949921 0.37101415E+03 0.83877730E+04 9.547333 6.585826 -0.000839 2.033585 0.999391 25.421223 71.782831 0.618000 0.438391 -1.050085 -0.031722 0.019857 -0.022469 0.043651 0.025470 0.016719 0.000409 -0.057311 -0.069962 -0.040771 -0.009793 0.050564 11.877759 10.575818 -2.207295 -3.194099 5.750326 0.169197 19.307132 -0.005155 24 C -1.389074 3.736190 6.834662 0.081903 25.324756 0.33421987E+03 0.73789670E+04 7.625125 6.208238 0.215287 2.100814 0.999425 25.610606 72.030497 0.641515 0.432450 -1.051137 -0.005276 0.009162 0.055845 0.056837 0.025790 0.025618 -0.012864 -0.048655 -0.030820 -0.050628 0.009967 0.040660 8.356120 9.938737 -2.039113 -0.587757 5.283176 -0.249892 9.846448 -0.003962 25 C -0.285864 3.223637 6.171683 0.033080 25.184629 0.35856215E+03 0.80617122E+04 7.565800 6.410504 0.084645 2.040210 0.999500 26.681941 75.881213 0.633858 0.429785 -1.052116 0.040721 -0.012800 0.023929 0.048935 0.017675 0.017911 -0.008757 -0.070982 0.017373 -0.049417 0.011939 0.037478 8.125046 9.852196 -1.992840 -1.049663 5.585416 0.067477 8.937524 -0.005144 26 C 0.636059 2.625263 8.167524 0.042577 27.576759 0.35539181E+03 0.80239187E+04 8.232873 6.501098 -0.155631 1.977008 0.997396 26.912784 78.318812 0.608317 0.445961 -1.035790 0.004895 -0.007661 -0.052952 0.053727 0.052696 0.027260 -0.003252 -0.071533 -0.115520 -0.067541 -0.016235 0.083776 9.287203 9.898859 -2.472751 -2.649379 5.735292 0.729297 12.227460 -0.003186 27 C 3.135792 -1.353614 6.546911 -0.040914 37.534409 0.49042860E+03 0.11858698E+05 9.828031 7.453322 -0.235043 1.916673 0.998831 28.635274 82.939843 0.596334 0.424771 -1.061066 0.017718 -0.040301 -0.011372 0.045469 0.030107 -0.006059 -0.006082 0.014328 -0.018830 -0.027860 -0.007953 0.035813 11.608859 10.295008 -5.933278 0.922366 13.845941 0.960087 10.685627 0.004633 28 C 2.794603 -1.505768 5.195632 -0.065695 38.160391 0.49929636E+03 0.12126301E+05 9.959791 7.515537 -0.069627 1.969805 0.999190 28.887722 83.831836 0.594488 0.424222 -1.061499 0.028064 -0.034415 0.011342 0.045833 0.014286 -0.002608 0.007493 0.002147 -0.016722 -0.016506 -0.001082 0.017588 11.958130 12.013747 -6.349297 2.820788 12.858728 -0.737645 11.001915 0.003748 29 C 4.149997 -2.132384 7.087883 -0.135642 34.439602 0.45847917E+03 0.11026169E+05 9.454580 7.314423 -0.225958 1.901174 0.998042 30.665058 91.943772 0.582008 0.437594 -1.041250 -0.004198 -0.001511 -0.017443 0.018005 0.040240 -0.004055 0.012513 -0.010380 -0.001205 -0.043385 0.001502 0.041883 11.043137 10.762261 -6.288655 1.458478 13.026092 -0.449470 9.341059 0.002934 30 C 2.518744 -0.316260 7.449298 0.595681 22.908936 0.25841917E+03 0.54088725E+04 7.495160 5.771555 -0.292694 1.961685 0.998976 22.636909 64.242785 0.605385 0.483384 -1.011170 0.011283 0.053506 0.049591 0.073821 -0.034862 0.110157 -0.014499 0.079125 0.069154 -0.090426 -0.051696 0.142122 8.503611 7.222480 -0.223220 -2.842116 11.416321 0.588722 6.872033 -0.000043 31 C 1.704390 -0.703418 4.532654 0.608526 23.640318 0.25051858E+03 0.52208640E+04 7.735487 5.711478 -0.116503 2.023408 0.999486 22.630439 64.808623 0.601887 0.488302 -1.005157 -0.057052 0.025763 -0.027603 0.068414 0.034072 -0.087506 -0.027574 0.044672 0.049087 -0.073002 -0.042752 0.115755 9.169576 9.098293 -2.293650 3.323847 10.476770 0.828906 7.933666 -0.000874 32 N 6.846475 0.515589 0.668273 -0.275516 40.049598 0.54280647E+03 0.13292002E+05 9.771068 7.535555 0.203277 2.056936 0.999509 29.519290 82.534602 0.637594 0.392299 -1.096251 -0.094687 0.062467 -0.107588 0.156342 0.044021 -0.025175 0.016502 -0.053954 0.071712 -0.072900 0.032648 0.040251 11.265218 11.327408 -2.333853 -1.085489 5.919038 -0.642593 16.549210 0.027429 33 N 6.141321 -3.772359 10.878369 -0.062249 31.769707 0.41298582E+03 0.93861900E+04 8.255156 6.455463 0.311356 2.128145 0.999660 26.027621 68.691783 0.712198 0.378400 -1.113115 -0.100879 0.026394 0.153057 0.185202 0.016419 0.039384 -0.018858 -0.056414 0.013669 -0.062634 0.024592 0.038042 9.522422 9.426479 -1.656956 -2.488272 5.047319 0.105537 14.093468 0.023013 34 N 4.983785 -3.186194 10.667505 -0.034492 26.518569 0.37801865E+03 0.83812890E+04 7.253922 6.150232 0.772421 2.274764 0.999467 25.515916 65.939103 0.736220 0.375233 -1.118417 0.082344 -0.071146 0.264501 0.286012 0.014409 -0.081136 0.065940 0.016036 -0.380452 -0.175244 0.072388 0.102856 7.920153 7.409628 -1.122200 -0.017133 4.866476 -0.748449 11.484356 0.004293 35 N 4.915399 1.501497 0.328036 -0.232553 32.046926 0.48590374E+03 0.11533564E+05 8.358422 7.111594 0.381039 2.123318 0.999512 28.352775 77.167165 0.661116 0.390315 -1.101460 0.207687 -0.086352 -0.055632 0.231701 0.114956 0.018059 -0.011608 -0.165600 0.323704 -0.197119 0.087520 0.109598 8.980135 8.298517 -1.171255 0.235917 5.508728 -0.766613 13.133159 0.004742 36 N 6.562250 0.311150 3.349882 -0.231263 36.657550 0.51833964E+03 0.12505612E+05 9.194566 7.362796 0.119807 2.056668 0.999371 27.975232 76.797857 0.647311 0.392195 -1.099983 -0.107164 0.039134 0.077979 0.138190 0.033233 0.055700 -0.027142 -0.072396 0.068391 -0.093410 0.036721 0.056689 10.258686 10.055747 -1.905010 0.288843 5.774296 -1.048549 14.946014 0.017064 37 N 4.334951 1.316168 4.674688 -0.178673 33.875797 0.51164618E+03 0.12320253E+05 8.822702 7.380443 -0.005084 2.026660 0.999009 27.483802 75.699951 0.637133 0.399233 -1.093665 0.134229 -0.046463 -0.080928 0.163480 0.044354 0.072397 -0.026610 -0.090862 0.093868 -0.118753 0.047616 0.071136 9.849087 10.690964 -2.573716 -1.298811 6.902136 0.006592 11.954161 0.028453 38 N -1.776987 3.478409 10.841767 -0.275637 40.062596 0.54301035E+03 0.13298398E+05 9.773539 7.537260 0.202593 2.056649 0.999507 29.524726 82.557309 0.637477 0.392329 -1.096217 0.094708 -0.062452 0.107629 0.156378 0.043963 -0.025256 0.016450 -0.054075 0.071333 -0.072862 0.032605 0.040257 11.268202 11.330568 -2.334624 -1.085675 5.920399 -0.642810 16.553640 0.027411 39 N -1.071833 7.766357 0.631671 -0.062140 31.761301 0.41286129E+03 0.93825139E+04 8.253203 6.454108 0.312717 2.128607 0.999661 26.024113 68.676116 0.712347 0.378355 -1.113165 0.100889 -0.026422 -0.153020 0.185181 0.016496 0.039387 -0.018906 -0.056440 0.013886 -0.062694 0.024611 0.038083 9.520012 9.424049 -1.656477 -2.487227 5.046293 0.105354 14.089693 0.023038 40 N 0.085703 7.180192 0.842535 -0.034478 26.516634 0.37798262E+03 0.83802507E+04 7.253476 6.149851 0.772728 2.274876 0.999467 25.515008 65.934788 0.736262 0.375222 -1.118430 -0.082347 0.071164 -0.264515 0.286031 0.014395 -0.081161 0.065958 0.016074 -0.380470 -0.175269 0.072370 0.102899 7.919691 7.409104 -1.122125 -0.016974 4.866206 -0.748487 11.483764 0.004277 41 N 0.154089 2.492501 11.182004 -0.232581 32.048603 0.48593534E+03 0.11534519E+05 8.358756 7.111860 0.381021 2.123302 0.999512 28.353547 77.170331 0.661098 0.390319 -1.101456 -0.207693 0.086345 0.055639 0.231705 0.114930 0.018056 -0.011598 -0.165574 0.323701 -0.197088 0.087493 0.109595 8.980491 8.298869 -1.171347 0.236239 5.508954 -0.766773 13.133651 0.004728 42 N -1.492762 3.682848 8.160158 -0.231355 36.665331 0.51846791E+03 0.12509678E+05 9.196457 7.364162 0.118902 2.056371 0.999368 27.978275 76.813175 0.647181 0.392244 -1.099931 0.107181 -0.039083 -0.077999 0.138199 0.033136 0.055742 -0.027069 -0.072525 0.068221 -0.093392 0.036734 0.056657 10.260920 10.058125 -1.905524 0.288741 5.775384 -1.048735 14.949251 0.017040 43 N 0.734537 2.677830 6.835352 -0.178633 33.874466 0.51162210E+03 0.12319506E+05 8.822434 7.380238 -0.004977 2.026704 0.999010 27.483044 75.696916 0.637147 0.399230 -1.093669 -0.134235 0.046456 0.080921 0.163479 0.044363 0.072397 -0.026611 -0.090879 0.093852 -0.118761 0.047631 0.071130 9.848784 10.690672 -2.573672 -1.298790 6.901973 0.006623 11.953707 0.028521 44 O 3.441718 4.634367 3.282663 -0.505588 26.510793 0.40389880E+03 0.90237561E+04 6.852546 6.094190 0.981042 2.362837 0.999684 26.506932 66.788249 0.795061 0.344819 -1.152535 -0.022217 -0.026085 -0.004733 0.034589 0.005727 0.034402 -0.059670 0.159140 0.064187 -0.118127 0.027663 0.090464 7.101882 7.899378 0.998041 -3.111186 6.184232 -1.069301 7.222036 0.030974 45 O 2.068757 3.138710 4.139586 -0.559348 36.706141 0.56507809E+03 0.13808890E+05 8.870686 7.444444 0.117953 2.077026 0.996457 28.364915 76.151658 0.681504 0.367779 -1.127660 0.009272 0.036599 -0.050443 0.063007 0.015579 0.023366 -0.047184 -0.032289 -0.076668 -0.065454 0.009226 0.056227 9.993925 6.912160 1.145278 -0.716389 16.493064 -0.859645 6.576550 0.086211 46 O 3.630198 3.540038 6.567399 -0.584285 44.543127 0.66859082E+03 0.17010731E+05 10.086561 8.100433 0.081808 2.052626 0.997050 29.153623 79.413510 0.654118 0.368033 -1.129416 0.009231 0.023863 0.004024 0.025901 0.027934 -0.061850 0.002331 -0.080040 -0.024649 -0.089550 0.028997 0.060553 11.748966 8.914339 -0.745331 0.522535 18.402696 4.366475 7.929862 0.042704 47 O 3.969048 5.248982 7.930418 -0.509428 37.268055 0.52830950E+03 0.12693713E+05 9.000908 7.204884 0.096007 2.091709 0.995448 27.382157 72.869104 0.691845 0.368466 -1.127252 -0.000315 -0.015574 -0.009291 0.018138 0.029778 0.020360 0.005430 0.054296 0.128979 -0.061898 0.006856 0.055042 10.229855 10.774379 0.380112 5.481144 7.196685 0.960079 12.718502 0.043057 48 O 1.627770 -0.640369 8.227377 -0.505583 26.514847 0.40397538E+03 0.90259230E+04 6.853334 6.094842 0.980902 2.362761 0.999684 26.508591 66.794802 0.795002 0.344827 -1.152524 0.022225 0.026101 0.004727 0.034605 0.005714 0.034410 -0.059661 0.159156 0.064196 -0.118126 0.027648 0.090478 7.102719 7.900346 0.998233 -3.111638 6.185007 -1.069480 7.222804 0.030968 49 O 3.000731 0.855288 7.370454 -0.559345 36.712514 0.56519529E+03 0.13812578E+05 8.872026 7.445474 0.117721 2.076946 0.996454 28.366562 76.160308 0.681416 0.367805 -1.127632 -0.009279 -0.036613 0.050436 0.063011 0.015562 0.023347 -0.047208 -0.032282 -0.076681 -0.065455 0.009209 0.056246 9.995530 6.913163 1.145445 -0.716553 16.495962 -0.859809 6.577466 0.086209 50 O 1.439290 0.453960 4.942641 -0.584299 44.543085 0.66859861E+03 0.17010968E+05 10.086505 8.100460 0.081694 2.052580 0.997051 29.153872 79.414106 0.654120 0.368032 -1.129418 -0.009228 -0.023864 -0.004017 0.025900 0.027939 -0.061869 0.002320 -0.080040 -0.024643 -0.089568 0.028995 0.060572 11.748837 8.914378 -0.745441 0.522521 18.402317 4.366310 7.929816 0.042699 51 O 1.100440 -1.254984 3.579622 -0.509331 37.255256 0.52809674E+03 0.12687216E+05 8.998594 7.203224 0.096188 2.091847 0.995444 27.377878 72.851717 0.691961 0.368444 -1.127278 0.000321 0.015577 0.009258 0.018123 0.029800 0.020412 0.005493 0.054277 0.129296 -0.061959 0.006787 0.055172 10.227039 10.771220 0.380211 5.479262 7.194908 0.960039 12.714988 0.043103 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 8.999272 The total net atomic charge of the unit cell is 0.000001 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= 19485 The rms potential error without charges in kcal/mol is= 7.88996 The rms potential error with partial charges in kcal/mol is= 2.55991 The RRMSE value at monopole order= 0.32445 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.55227 The RRMSE value at monopole order with cloud penetration is= 0.32348 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.90797 The RRMSE value at dipole order= 0.11508 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.89905 The RRMSE value at dipole order with cloud penetration= 0.11395 ****************************************************** 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.