67 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.978000 0.000000 0.000000 }, { -0.534545 11.210263 0.000000 }, { -4.502697 -2.613352 10.010105 }] Co 0.375076 2.912953 2.438662 1.071581 Co 4.565682 5.683958 7.571443 1.071708 Co 2.470379 4.298456 5.005052 0.951920 H 1.056708 8.196379 3.913951 0.113585 H 3.646707 9.388335 6.776841 0.116808 H -0.854515 5.363115 5.092140 0.109257 H -0.020120 5.900620 3.874912 0.105908 H 7.781829 5.621836 3.152182 0.108994 H 7.751833 4.144898 3.686722 0.102808 H -1.461253 0.079326 6.746811 0.115442 H 7.802468 -0.566845 2.763790 0.120314 H -0.143400 2.654586 7.694768 0.124937 H 6.629937 6.775771 0.741749 0.115950 H 3.884050 0.400532 6.096154 0.113583 H 1.294051 -0.791424 3.233264 0.116807 H 5.795273 3.233796 4.917965 0.109257 H 4.960878 2.696291 6.135193 0.105904 H -2.841071 2.975075 6.857923 0.108995 H -2.811075 4.452013 6.323383 0.102807 H 6.402011 8.517585 3.263294 0.115442 H -2.861710 9.163756 7.246315 0.120315 H 5.084158 5.942325 2.315337 0.124937 H -1.689179 1.821140 9.268356 0.115949 C 1.540742 8.911666 4.377419 -0.094780 C 3.039841 9.594316 6.035092 -0.091247 C 2.372959 8.594025 5.409461 -0.014649 C 2.588830 7.167616 5.814870 0.624434 C -0.511260 5.136309 4.213253 -0.018208 C -1.660348 4.825117 3.288319 -0.017939 C -1.156452 1.306851 4.389431 0.561466 C -1.743211 -0.044210 4.703748 -0.026025 C -1.790233 -0.495409 6.024081 -0.106632 C 7.770864 -0.872664 3.694730 -0.101035 C 2.103574 4.016684 8.068145 0.619322 C 1.144149 3.470649 9.086172 -0.013370 C 0.010920 2.791242 8.652735 -0.097606 C 5.839389 6.285921 0.432437 -0.093711 C 3.400016 -0.314755 5.632686 -0.094776 C 1.900917 -0.997405 3.975013 -0.091241 C 2.567799 0.002886 4.600644 -0.014637 C 2.351928 1.429295 4.195235 0.624431 C 5.452018 3.460602 5.796852 -0.018201 C 6.601106 3.771794 6.721786 -0.017941 C 6.097210 7.290060 5.620674 0.561472 C 6.683969 8.641121 5.306357 -0.026041 C 6.730991 9.092320 3.986024 -0.106624 C -2.830106 9.469575 6.315375 -0.101032 C 2.837184 4.580227 1.941960 0.619321 C 3.796609 5.126262 0.923933 -0.013362 C 4.929838 5.805669 1.357370 -0.097608 C -0.898631 2.310990 9.577668 -0.093713 O 2.194126 6.289550 5.013061 -0.473404 O 1.693875 4.081948 6.894960 -0.476398 O 0.372887 4.001034 4.319360 -0.381752 O -1.155286 4.358210 2.028047 -0.382679 O -0.777336 2.024797 5.349400 -0.427146 O -1.061186 1.628520 3.170200 -0.553169 O 3.246300 4.375622 8.479560 -0.553168 O 3.141512 6.968412 6.929996 -0.563771 O 2.746632 2.307361 4.997044 -0.473394 O 3.246883 4.514963 3.115145 -0.476388 O 4.567871 4.595877 5.690745 -0.381926 O -3.881956 4.238701 7.982058 -0.382792 O 5.718094 6.572114 4.660705 -0.427213 O 6.001944 6.968391 6.839905 -0.553190 O 1.694458 4.221289 1.530545 -0.553153 O 1.799246 1.628499 3.080109 -0.563732 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 0.375076 2.912953 2.438662 1.071581 87.507301 0.18441003E+04 0.57620793E+05 14.914291 13.040418 0.806456 2.144791 0.996236 43.535107 112.282023 0.566868 0.345804 -1.203767 0.020393 -0.081433 -0.102092 0.132174 0.007179 -0.036972 0.030133 -0.088361 0.285542 -0.100545 -0.008811 0.109356 16.825875 19.146641 1.286468 -2.567579 17.933634 -4.056922 13.397351 3.303879 2 Co 4.565682 5.683958 7.571443 1.071708 87.499553 0.18438956E+04 0.57612664E+05 14.913265 13.039558 0.806585 2.144849 0.996236 43.533563 112.275496 0.566897 0.345797 -1.203776 -0.020393 0.081422 0.102063 0.132144 0.007229 -0.036975 0.030095 -0.088453 0.285508 -0.100595 -0.008731 0.109327 16.824686 19.145218 1.286273 -2.567343 17.932404 -4.056565 13.396435 3.303802 3 Co 2.470379 4.298456 5.005052 0.951920 100.916548 0.19110143E+04 0.60370225E+05 17.305249 14.055638 0.670727 2.095429 0.994289 45.482011 118.744516 0.500125 0.387676 -1.167450 0.000004 -0.000001 0.000001 0.000004 0.009981 -0.069713 -0.054088 0.004085 -0.141312 -0.103740 0.013375 0.090365 21.170189 18.017949 1.772241 -1.152171 24.460989 0.517489 21.031629 0.369995 4 H 1.056708 8.196379 3.913951 0.113585 1.188832 0.87091644E+01 0.86276831E+02 1.771189 1.660351 -1.006373 2.389318 0.997944 3.428727 9.266032 0.520875 1.187011 -0.731242 -0.019085 -0.028339 -0.022917 0.041140 0.006241 0.014334 0.004642 -0.007092 0.010599 -0.016208 -0.001429 0.017636 1.823055 1.673419 0.356984 0.228548 2.262764 0.291930 1.532983 0.000021 5 H 3.646707 9.388335 6.776841 0.116808 1.349192 0.10515225E+02 0.10919137E+03 1.933235 1.833064 -1.066940 2.364293 0.996839 3.557501 9.842475 0.492230 1.198307 -0.729527 0.025347 -0.007377 0.033215 0.042428 0.001218 0.017260 0.002825 -0.004367 0.017834 -0.017763 -0.001217 0.018980 1.951317 2.017579 -0.189741 0.485719 1.818486 -0.193266 2.017888 -0.000009 6 H -0.854515 5.363115 5.092140 0.109257 1.041098 0.79850847E+01 0.77830098E+02 1.669471 1.630297 -0.653016 2.570302 0.999695 3.324578 9.072545 0.503446 1.248204 -0.718172 -0.009714 0.002722 0.035913 0.037303 -0.008133 0.000823 0.000114 -0.003725 0.024466 -0.012446 0.004220 0.008225 1.679450 1.642513 -0.051948 -0.296170 1.447965 0.123779 1.947873 0.005439 7 H -0.020120 5.900620 3.874912 0.105908 1.101334 0.84240546E+01 0.83920700E+02 1.781537 1.708062 -0.929452 2.431853 0.997368 3.596644 10.200376 0.473414 1.298726 -0.705101 0.020608 0.027702 -0.019526 0.039666 -0.000607 -0.005153 -0.009549 -0.004846 -0.004409 -0.011131 -0.000149 0.011281 1.824711 1.887175 0.467366 -0.112143 2.099356 -0.185114 1.487602 0.005210 8 H 7.781829 5.621836 3.152182 0.108994 1.053947 0.76289970E+01 0.74126090E+02 1.729301 1.625008 -0.775697 2.507551 0.998886 3.489315 9.767259 0.485655 1.298000 -0.705331 -0.017954 0.027944 -0.013300 0.035778 -0.001635 0.004355 -0.004025 -0.006586 0.006488 -0.006567 -0.001172 0.007739 1.793695 1.885867 -0.548358 0.157410 2.031838 -0.147279 1.463380 0.002265 9 H 7.751833 4.144898 3.686722 0.102808 1.069253 0.82513040E+01 0.81999132E+02 1.762513 1.702861 -0.930882 2.430835 0.996455 3.646822 10.422803 0.467684 1.317854 -0.700609 -0.019788 -0.028098 0.010906 0.036055 0.008433 -0.000136 -0.000708 -0.000182 0.006191 -0.009479 0.002011 0.007468 1.794062 1.892574 0.329231 -0.258681 1.902072 -0.284511 1.587542 0.008545 10 H -1.461253 0.079326 6.746811 0.115442 1.212737 0.89462895E+01 0.89641504E+02 1.823821 1.704197 -1.056115 2.366945 0.997342 3.546346 9.787084 0.502125 1.217386 -0.723246 0.014864 0.020948 0.034236 0.042800 0.005739 0.005184 0.004697 -0.008291 0.045289 -0.014855 -0.002794 0.017649 1.883495 1.578171 0.292043 0.250146 2.075972 0.494523 1.996341 0.000531 11 H 7.802468 -0.566845 2.763790 0.120314 1.263065 0.96667308E+01 0.97380142E+02 1.784773 1.707568 -1.063145 2.367695 0.997390 3.348870 8.852332 0.537536 1.131117 -0.747051 -0.000990 0.012217 -0.041114 0.042902 0.004981 0.004780 -0.000022 -0.011637 0.053014 -0.017078 -0.001308 0.018387 1.785201 1.462311 0.095074 -0.020138 1.690569 -0.251466 2.202721 0.000210 12 H -0.143400 2.654586 7.694768 0.124937 1.143606 0.80673711E+01 0.79944384E+02 1.842725 1.682111 -1.331165 2.241400 0.994344 3.781467 10.891554 0.469939 1.315250 -0.698994 -0.006180 -0.002288 -0.042002 0.042515 0.002739 -0.000193 -0.000615 0.009454 0.026404 -0.009880 0.001047 0.008832 1.951022 1.621572 0.099381 0.160761 1.471047 0.163917 2.760448 0.000102 13 H 6.629937 6.775771 0.741749 0.115950 1.262238 0.95212480E+01 0.96941008E+02 1.880622 1.766185 -1.038479 2.379516 0.997091 3.568308 9.940579 0.489647 1.228598 -0.721283 0.035831 0.017960 0.014229 0.042531 0.013031 0.007298 0.004295 0.011224 0.010603 -0.015966 -0.001566 0.017532 1.924801 2.191343 0.398941 0.247430 1.686136 0.135374 1.896923 0.000071 14 H 3.884050 0.400532 6.096154 0.113583 1.188850 0.87093246E+01 0.86278810E+02 1.771206 1.660366 -1.006390 2.389308 0.997944 3.428756 9.266130 0.520873 1.187010 -0.731242 0.019084 0.028339 0.022916 0.041139 0.006241 0.014334 0.004642 -0.007093 0.010598 -0.016208 -0.001429 0.017637 1.823072 1.673433 0.356989 0.228552 2.262787 0.291935 1.532996 0.000020 15 H 1.294051 -0.791424 3.233264 0.116807 1.349226 0.10515551E+02 0.10919555E+03 1.933261 1.833087 -1.066979 2.364271 0.996838 3.557547 9.842622 0.492230 1.198300 -0.729528 -0.025347 0.007377 -0.033214 0.042427 0.001218 0.017260 0.002827 -0.004366 0.017835 -0.017764 -0.001218 0.018981 1.951344 2.017607 -0.189744 0.485730 1.818509 -0.193269 2.017916 -0.000009 16 H 5.795273 3.233796 4.917965 0.109257 1.041085 0.79849388E+01 0.77828275E+02 1.669454 1.630280 -0.653004 2.570309 0.999695 3.324545 9.072414 0.503450 1.248200 -0.718173 0.009714 -0.002722 -0.035914 0.037304 -0.008133 0.000823 0.000113 -0.003726 0.024465 -0.012446 0.004221 0.008225 1.679433 1.642495 -0.051948 -0.296168 1.447949 0.123778 1.947856 0.005436 17 H 4.960878 2.696291 6.135193 0.105904 1.101327 0.84239734E+01 0.83919626E+02 1.781525 1.708050 -0.929428 2.431863 0.997368 3.596626 10.200284 0.473417 1.298720 -0.705102 -0.020609 -0.027702 0.019526 0.039666 -0.000607 -0.005154 -0.009549 -0.004846 -0.004409 -0.011132 -0.000149 0.011280 1.824699 1.887160 0.467364 -0.112143 2.099344 -0.185115 1.487592 0.005209 18 H -2.841071 2.975075 6.857923 0.108995 1.053938 0.76289125E+01 0.74125061E+02 1.729292 1.624999 -0.775695 2.507554 0.998886 3.489295 9.767188 0.485656 1.298001 -0.705331 0.017954 -0.027944 0.013301 0.035779 -0.001635 0.004355 -0.004025 -0.006587 0.006489 -0.006567 -0.001172 0.007739 1.793686 1.885858 -0.548356 0.157408 2.031828 -0.147277 1.463372 0.002262 19 H -2.811075 4.452013 6.323383 0.102807 1.069234 0.82511077E+01 0.81996636E+02 1.762489 1.702838 -0.930856 2.430848 0.996456 3.646781 10.422627 0.467688 1.317849 -0.700610 0.019787 0.028098 -0.010906 0.036056 0.008433 -0.000136 -0.000708 -0.000183 0.006193 -0.009479 0.002012 0.007468 1.794037 1.892546 0.329225 -0.258677 1.902044 -0.284506 1.587522 0.008543 20 H 6.402011 8.517585 3.263294 0.115442 1.212733 0.89462476E+01 0.89640941E+02 1.823814 1.704191 -1.056110 2.366947 0.997342 3.546336 9.787035 0.502127 1.217382 -0.723246 -0.014863 -0.020947 -0.034237 0.042800 0.005738 0.005184 0.004698 -0.008290 0.045290 -0.014855 -0.002795 0.017649 1.883487 1.578166 0.292042 0.250145 2.075964 0.494521 1.996332 0.000531 21 H -2.861710 9.163756 7.246315 0.120315 1.263047 0.96665478E+01 0.97377815E+02 1.784754 1.707551 -1.063120 2.367708 0.997390 3.348843 8.852232 0.537539 1.131116 -0.747052 0.000991 -0.012217 0.041115 0.042903 0.004981 0.004780 -0.000023 -0.011638 0.053013 -0.017079 -0.001308 0.018386 1.785182 1.462298 0.095072 -0.020138 1.690552 -0.251463 2.202697 0.000209 22 H 5.084158 5.942325 2.315337 0.124937 1.143595 0.80672759E+01 0.79943204E+02 1.842714 1.682102 -1.331151 2.241407 0.994344 3.781448 10.891483 0.469940 1.315252 -0.698994 0.006180 0.002287 0.042002 0.042515 0.002739 -0.000193 -0.000615 0.009454 0.026406 -0.009880 0.001047 0.008833 1.951010 1.621563 0.099380 0.160760 1.471039 0.163915 2.760427 0.000103 23 H -1.689179 1.821140 9.268356 0.115949 1.262251 0.95213699E+01 0.96942526E+02 1.880632 1.766193 -1.038503 2.379503 0.997091 3.568327 9.940635 0.489647 1.228594 -0.721284 -0.035831 -0.017960 -0.014229 0.042530 0.013030 0.007298 0.004295 0.011224 0.010603 -0.015965 -0.001567 0.017532 1.924811 2.191355 0.398944 0.247432 1.686143 0.135375 1.896934 0.000071 24 C 1.540742 8.911666 4.377419 -0.094780 32.860247 0.41379662E+03 0.95998053E+04 8.887835 6.767630 0.157876 2.026979 0.999637 28.629091 81.504959 0.636082 0.415066 -1.066081 0.018093 0.024640 0.006070 0.031166 0.012562 -0.005979 0.028520 0.016134 0.018122 -0.036768 0.009139 0.027629 10.326159 7.512516 -1.339158 2.693430 16.384987 -1.796280 7.080973 0.000612 25 C 3.039841 9.594316 6.035092 -0.091247 32.487907 0.40933663E+03 0.94976121E+04 8.873534 6.768085 0.093296 2.009267 0.999723 28.803376 82.771880 0.629057 0.419645 -1.060142 -0.020541 0.012813 -0.019312 0.030969 -0.007985 0.000645 0.001043 0.034942 0.075038 -0.031739 0.006694 0.025045 10.313550 7.260716 -0.506458 2.366028 16.854423 -1.006486 6.825510 0.000733 26 C 2.372959 8.594025 5.409461 -0.014649 35.605981 0.40945030E+03 0.94195615E+04 9.413151 6.719205 0.062449 2.033313 0.999329 26.664903 74.187159 0.643889 0.413491 -1.073254 -0.002609 0.039709 -0.011085 0.041309 -0.004602 -0.018124 -0.000252 0.004320 0.043247 -0.017870 -0.007520 0.025390 11.808640 7.670861 -1.334039 2.759720 20.404451 -1.911117 7.350608 0.001902 27 C 2.588830 7.167616 5.814870 0.624434 23.327913 0.24570366E+03 0.50771290E+04 7.665850 5.640936 -0.155298 2.018824 0.999242 21.959367 61.875959 0.610348 0.485648 -1.010216 0.006673 -0.062891 0.026008 0.068383 0.012665 -0.061392 0.009235 0.146757 -0.007733 -0.077274 -0.031546 0.108820 9.299953 5.737432 -0.713489 2.007747 14.930732 -0.709416 7.231693 0.000752 28 C -0.511260 5.136309 4.213253 -0.018208 23.182430 0.35947541E+03 0.81371728E+04 7.244907 6.410023 -0.085272 1.978073 0.999278 27.888958 81.194400 0.631278 0.428629 -1.046384 0.029409 -0.105225 -0.014832 0.110260 -0.032132 0.018442 -0.027324 -0.027184 -0.011171 -0.033032 -0.022161 0.055194 7.801059 9.536430 -0.455952 0.969219 7.460480 0.206948 6.406267 0.018907 29 C -1.660348 4.825117 3.288319 -0.017939 23.538716 0.36492788E+03 0.82729729E+04 7.308470 6.453651 -0.038036 1.999213 0.998854 27.567885 79.727336 0.631272 0.427992 -1.049148 0.069441 -0.020520 -0.074629 0.103984 0.019331 0.013051 0.004540 0.016226 0.109843 -0.039437 -0.001949 0.041386 7.830953 9.579863 -1.027684 0.684193 6.810627 0.037831 7.102368 0.007119 30 C -1.156452 1.306851 4.389431 0.561466 23.388245 0.26900779E+03 0.56745029E+04 7.608524 5.848369 -0.060756 2.031629 0.999589 22.887713 64.729460 0.608986 0.476800 -1.016933 0.018688 0.053587 -0.039417 0.069098 -0.055442 0.012065 0.003466 0.091789 -0.125172 -0.056084 -0.037413 0.093497 8.918078 6.269010 3.633545 -0.592918 12.646957 -0.839722 7.838265 -0.004939 31 C -1.743211 -0.044210 4.703748 -0.026025 36.907210 0.45712926E+03 0.10808339E+05 9.634413 7.114454 -0.021024 1.992860 0.999353 27.616401 77.853038 0.623894 0.415217 -1.072307 -0.015457 -0.042602 0.005833 0.045693 -0.002553 -0.002270 -0.008304 0.001666 -0.004875 -0.010144 0.002599 0.007545 11.684379 7.970696 5.810626 -0.191629 17.842580 -0.917779 9.239860 0.007784 32 C -1.790233 -0.495409 6.024081 -0.106632 33.079383 0.44085351E+03 0.10392714E+05 8.903972 6.977932 0.093086 1.995432 0.999553 29.394581 84.409698 0.627308 0.414181 -1.066448 -0.003613 -0.025183 -0.017059 0.030631 -0.006967 0.013075 0.021915 0.028554 0.044510 -0.035391 0.006324 0.029067 10.041213 6.759751 4.098339 -0.058428 14.303308 -0.706456 9.060581 0.001254 33 C 7.770864 -0.872664 3.694730 -0.101035 32.714441 0.42295573E+03 0.98697425E+04 8.845000 6.841499 0.087170 1.999256 0.999730 29.066324 83.090577 0.632494 0.414991 -1.065740 -0.004320 -0.009871 0.023848 0.026170 -0.011728 0.000973 -0.009906 0.020023 0.071122 -0.028702 0.002497 0.026205 10.108594 7.055783 4.568544 0.443018 14.717410 0.157484 8.552589 0.001701 34 C 2.103574 4.016684 8.068145 0.619322 24.231371 0.24380396E+03 0.50159355E+04 7.770168 5.569013 -0.067292 2.044666 0.999359 21.844600 60.934058 0.624091 0.477031 -1.017210 0.045533 0.012218 -0.040553 0.062186 -0.068210 0.014606 0.036821 -0.108014 -0.159662 -0.087826 -0.030100 0.117925 9.551256 10.373815 2.733524 -2.347057 5.511511 -2.088555 12.768442 -0.002918 35 C 1.144149 3.470649 9.086172 -0.013370 38.964657 0.42278239E+03 0.97795292E+04 9.925268 6.782588 0.065528 2.029351 0.999265 26.766698 74.054617 0.648933 0.408042 -1.079568 -0.023081 -0.019372 0.028973 0.041802 -0.010083 0.003322 -0.009860 0.017154 -0.023804 -0.016909 -0.002328 0.019237 12.889563 12.776427 4.184148 -4.466677 7.127773 -2.180052 18.764488 0.002449 36 C 0.010920 2.791242 8.652735 -0.097606 35.604890 0.44168162E+03 0.10437481E+05 9.478972 7.061944 0.059814 1.998393 0.999575 29.143718 84.326814 0.612138 0.423419 -1.058514 -0.001933 0.012747 0.027721 0.030572 -0.026077 0.008685 -0.001996 -0.012802 0.025152 -0.031841 0.006291 0.025551 11.218541 12.015710 3.650942 -2.359911 6.709721 -0.848276 14.930192 0.000416 37 C 5.839389 6.285921 0.432437 -0.093711 35.968045 0.43207483E+03 0.10152887E+05 9.497805 6.954708 0.072106 1.997730 0.999684 29.185481 84.166042 0.620934 0.419788 -1.060962 -0.016218 -0.028832 -0.004629 0.033402 0.000109 0.017619 0.001645 0.014021 -0.063161 -0.027958 0.003564 0.024394 11.465921 10.549566 2.861221 -2.638647 6.321586 -1.106127 17.526611 0.000641 38 C 3.400016 -0.314755 5.632686 -0.094776 32.860249 0.41379657E+03 0.95998051E+04 8.887832 6.767626 0.157874 2.026978 0.999637 28.629118 81.505074 0.636082 0.415066 -1.066081 -0.018093 -0.024639 -0.006070 0.031165 0.012561 -0.005980 0.028519 0.016130 0.018116 -0.036766 0.009138 0.027628 10.326154 7.512514 -1.339151 2.693431 16.384973 -1.796273 7.080974 0.000613 39 C 1.900917 -0.997405 3.975013 -0.091241 32.487915 0.40933644E+03 0.94976080E+04 8.873532 6.768079 0.093284 2.009262 0.999723 28.803418 82.772047 0.629058 0.419645 -1.060142 0.020539 -0.012813 0.019313 0.030968 -0.007986 0.000646 0.001045 0.034940 0.075032 -0.031738 0.006694 0.025043 10.313547 7.260722 -0.506448 2.366037 16.854403 -1.006477 6.825516 0.000733 40 C 2.567799 0.002886 4.600644 -0.014637 35.606216 0.40945281E+03 0.94196411E+04 9.413212 6.719240 0.062415 2.033301 0.999329 26.665001 74.187706 0.643884 0.413493 -1.073252 0.002608 -0.039707 0.011086 0.041308 -0.004603 -0.018124 -0.000251 0.004322 0.043244 -0.017869 -0.007521 0.025390 11.808725 7.670907 -1.334034 2.759738 20.404617 -1.911119 7.350651 0.001903 41 C 2.351928 1.429295 4.195235 0.624431 23.328555 0.24571113E+03 0.50773260E+04 7.666004 5.641032 -0.155362 2.018796 0.999242 21.959745 61.877449 0.610341 0.485650 -1.010214 -0.006675 0.062890 -0.026006 0.068382 0.012665 -0.061391 0.009234 0.146756 -0.007742 -0.077272 -0.031547 0.108818 9.300154 5.737540 -0.713500 2.007795 14.931091 -0.709434 7.231831 0.000750 42 C 5.452018 3.460602 5.796852 -0.018201 23.181758 0.35946206E+03 0.81367952E+04 7.244755 6.409892 -0.085268 1.978083 0.999278 27.888514 81.192740 0.631286 0.428627 -1.046384 -0.029414 0.105228 0.014829 0.110264 -0.032134 0.018441 -0.027325 -0.027187 -0.011172 -0.033035 -0.022162 0.055196 7.800888 9.536179 -0.455920 0.969181 7.460320 0.206936 6.406165 0.018901 43 C 6.601106 3.771794 6.721786 -0.017941 23.538409 0.36492132E+03 0.82727836E+04 7.308396 6.453583 -0.038035 1.999218 0.998854 27.567640 79.726334 0.631277 0.427990 -1.049149 -0.069439 0.020524 0.074635 0.103987 0.019331 0.013053 0.004540 0.016225 0.109851 -0.039438 -0.001951 0.041389 7.830875 9.579764 -1.027688 0.684190 6.810557 0.037823 7.102305 0.007112 44 C 6.097210 7.290060 5.620674 0.561472 23.387751 0.26900120E+03 0.56743256E+04 7.608400 5.848284 -0.060701 2.031652 0.999589 22.887427 64.728300 0.608993 0.476797 -1.016935 -0.018688 -0.053589 0.039417 0.069100 -0.055444 0.012065 0.003467 0.091793 -0.125172 -0.056086 -0.037413 0.093499 8.917923 6.268902 3.633468 -0.592894 12.646727 -0.839689 7.838139 -0.004933 45 C 6.683969 8.641121 5.306357 -0.026041 36.907318 0.45713096E+03 0.10808382E+05 9.634411 7.114453 -0.021005 1.992866 0.999353 27.616444 77.853004 0.623896 0.415216 -1.072309 0.015459 0.042605 -0.005835 0.045697 -0.002554 -0.002270 -0.008303 0.001665 -0.004878 -0.010144 0.002599 0.007545 11.684379 7.970694 5.810631 -0.191628 17.842597 -0.917777 9.239847 0.007778 46 C 6.730991 9.092320 3.986024 -0.106624 33.079145 0.44084954E+03 0.10392594E+05 8.903923 6.977896 0.093098 1.995437 0.999553 29.394438 84.409104 0.627311 0.414181 -1.066448 0.003615 0.025183 0.017059 0.030632 -0.006970 0.013076 0.021915 0.028557 0.044516 -0.035394 0.006325 0.029068 10.041159 6.759716 4.098318 -0.058427 14.303237 -0.706452 9.060523 0.001255 47 C -2.830106 9.469575 6.315375 -0.101032 32.714289 0.42295342E+03 0.98696718E+04 8.844966 6.841475 0.087187 1.999262 0.999730 29.066228 83.090145 0.632496 0.414991 -1.065741 0.004322 0.009872 -0.023849 0.026171 -0.011728 0.000973 -0.009906 0.020023 0.071126 -0.028703 0.002497 0.026206 10.108554 7.055756 4.568524 0.443015 14.717356 0.157483 8.552550 0.001701 48 C 2.837184 4.580227 1.941960 0.619321 24.231805 0.24380847E+03 0.50160535E+04 7.770267 5.569069 -0.067342 2.044645 0.999358 21.844825 60.934909 0.624087 0.477032 -1.017209 -0.045532 -0.012217 0.040553 0.062185 -0.068210 0.014605 0.036820 -0.108013 -0.159659 -0.087824 -0.030100 0.117924 9.551392 10.373952 2.733571 -2.347094 5.511582 -2.088595 12.768641 -0.002922 49 C 3.796609 5.126262 0.923933 -0.013362 38.964731 0.42278286E+03 0.97795456E+04 9.925287 6.782597 0.065504 2.029343 0.999265 26.766720 74.054772 0.648932 0.408043 -1.079568 0.023080 0.019372 -0.028972 0.041801 -0.010083 0.003323 -0.009860 0.017153 -0.023806 -0.016909 -0.002329 0.019238 12.889594 12.776444 4.184157 -4.466686 7.127789 -2.180066 18.764549 0.002451 50 C 4.929838 5.805669 1.357370 -0.097608 35.604957 0.44168280E+03 0.10437516E+05 9.478984 7.061954 0.059814 1.998393 0.999575 29.143747 84.326920 0.612137 0.423419 -1.058514 0.001934 -0.012747 -0.027721 0.030572 -0.026077 0.008685 -0.001997 -0.012800 0.025154 -0.031841 0.006290 0.025550 11.218553 12.015725 3.650951 -2.359911 6.709733 -0.848278 14.930201 0.000415 51 C -0.898631 2.310990 9.577668 -0.093713 35.968135 0.43207591E+03 0.10152918E+05 9.497814 6.954711 0.072108 1.997729 0.999684 29.185545 84.166231 0.620935 0.419787 -1.060963 0.016217 0.028831 0.004629 0.033401 0.000109 0.017618 0.001645 0.014020 -0.063161 -0.027958 0.003565 0.024393 11.465936 10.549575 2.861222 -2.638644 6.321590 -1.106131 17.526643 0.000638 52 O 2.194126 6.289550 5.013061 -0.473404 38.477059 0.54407356E+03 0.13124490E+05 9.157162 7.280277 0.171850 2.121848 0.996942 26.801517 70.681060 0.695043 0.365317 -1.133497 0.016685 0.007769 0.023648 0.029966 0.012651 -0.028977 0.031419 0.029692 -0.031069 -0.053545 0.015051 0.038495 10.857891 7.118249 1.892044 1.345176 17.844746 3.643738 7.610677 -0.000399 53 O 1.693875 4.081948 6.894960 -0.476398 37.417790 0.52390783E+03 0.12526974E+05 8.969885 7.144193 0.302094 2.157263 0.998342 26.872670 70.698551 0.701184 0.365328 -1.132792 0.008111 -0.005146 0.021908 0.023922 -0.042238 0.011914 0.010350 -0.053323 0.026421 -0.057926 0.012065 0.045861 10.545336 7.163929 0.776058 -0.379838 6.197126 -1.672155 18.274954 0.005938 54 O 0.372887 4.001034 4.319360 -0.381752 38.499103 0.69384026E+03 0.17705232E+05 9.183225 8.242682 -0.010689 2.042826 0.998031 27.442582 73.333000 0.653665 0.367205 -1.137218 -0.123103 0.106632 0.041858 0.168157 -0.055253 0.011958 -0.016379 -0.034011 -0.196355 -0.068045 -0.025084 0.093130 10.196012 12.383360 -2.793629 1.261480 11.204529 -0.161038 7.000148 0.186111 55 O -1.155286 4.358210 2.028047 -0.382679 25.852268 0.44062244E+03 0.10028318E+05 6.842158 6.422949 0.736762 2.293629 0.999554 25.900802 65.177578 0.766498 0.351102 -1.151052 -0.068713 0.084533 0.126263 0.166762 0.004180 -0.068132 0.062946 0.057469 0.099191 -0.095643 -0.010544 0.106187 7.076446 7.003931 -1.560964 -0.556558 5.654394 0.547823 8.571012 0.271638 56 O -0.777336 2.024797 5.349400 -0.427146 29.847663 0.47676717E+03 0.11062162E+05 7.566419 6.735318 0.911186 2.384079 0.996202 25.447012 64.564624 0.739829 0.356813 -1.146914 0.019141 0.017387 -0.035505 0.043924 -0.002109 0.021127 0.027707 -0.009761 -0.021345 -0.037630 0.004042 0.033588 8.191026 6.536889 1.862570 0.822482 9.896033 2.595940 8.140154 0.100969 57 O -1.061186 1.628520 3.170200 -0.553169 32.985618 0.52365646E+03 0.12533167E+05 8.173335 7.084416 0.249330 2.112232 0.998629 28.134821 74.320298 0.712031 0.359412 -1.136180 -0.030019 -0.005165 0.051908 0.060185 -0.015213 -0.005982 -0.017290 0.051762 0.035473 -0.042113 0.017787 0.024326 8.872077 7.305637 2.344849 -1.745590 9.584451 -3.247470 9.726142 0.060451 58 O 3.246300 4.375622 8.479560 -0.553168 36.003367 0.52878793E+03 0.12652221E+05 8.631826 7.084436 0.410472 2.168490 0.999127 27.815263 72.811786 0.719218 0.355926 -1.142072 -0.020117 -0.047323 -0.003763 0.051559 -0.004923 0.016942 0.020317 -0.004207 -0.190632 -0.070691 0.032356 0.038335 9.792688 14.300695 3.814812 -1.317537 7.049359 -1.264788 8.028010 0.050996 59 O 3.141512 6.968412 6.929996 -0.563771 32.656738 0.51825739E+03 0.12378259E+05 8.108495 7.054608 0.174389 2.093228 0.997736 28.056026 74.160752 0.712132 0.360107 -1.135044 -0.040175 0.008165 -0.022109 0.046578 -0.009334 -0.017213 -0.019673 0.119721 0.086198 -0.079093 0.022782 0.056312 8.743331 7.869459 -2.146881 2.660954 9.075448 -2.727427 9.285087 0.049329 60 O 2.746632 2.307361 4.997044 -0.473394 38.477219 0.54407528E+03 0.13124541E+05 9.157178 7.280279 0.171868 2.121852 0.996942 26.801589 70.681265 0.695045 0.365316 -1.133498 -0.016686 -0.007769 -0.023651 0.029969 0.012652 -0.028977 0.031418 0.029688 -0.031080 -0.053545 0.015053 0.038492 10.857922 7.118247 1.892100 1.345181 17.844827 3.643773 7.610691 -0.000395 61 O 3.246883 4.514963 3.115145 -0.476388 37.417560 0.52390265E+03 0.12526816E+05 8.969839 7.144147 0.302127 2.157276 0.998342 26.872571 70.698129 0.701188 0.365327 -1.132793 -0.008115 0.005146 -0.021909 0.023924 -0.042234 0.011914 0.010349 -0.053321 0.026425 -0.057923 0.012066 0.045857 10.545288 7.163872 0.776048 -0.379781 6.197092 -1.672144 18.274899 0.005940 62 O 4.567871 4.595877 5.690745 -0.381926 38.504346 0.69396251E+03 0.17709225E+05 9.184230 8.243556 -0.010968 2.042709 0.998031 27.444659 73.341614 0.653609 0.367218 -1.137202 0.123101 -0.106632 -0.041867 0.168158 -0.055267 0.011960 -0.016382 -0.034019 -0.196330 -0.068038 -0.025103 0.093141 10.197162 12.384841 -2.793863 1.261702 11.205727 -0.161048 7.000919 0.186083 63 O -3.881956 4.238701 7.982058 -0.382792 25.854457 0.44067070E+03 0.10029702E+05 6.842580 6.423333 0.736695 2.293591 0.999554 25.901845 65.181372 0.766468 0.351106 -1.151048 0.068714 -0.084535 -0.126259 0.166761 0.004177 -0.068138 0.062943 0.057473 0.099240 -0.095643 -0.010555 0.106198 7.076893 7.004398 -1.561092 -0.556540 5.654726 0.547827 8.571556 0.271515 64 O 5.718094 6.572114 4.660705 -0.427213 29.848425 0.47678269E+03 0.11062614E+05 7.566554 6.735435 0.911108 2.384051 0.996201 25.447352 64.565783 0.739821 0.356814 -1.146913 -0.019142 -0.017393 0.035498 0.043921 -0.002115 0.021133 0.027725 -0.009743 -0.021356 -0.037651 0.004051 0.033600 8.191180 6.537006 1.862636 0.822490 9.896247 2.595979 8.140286 0.100928 65 O 6.001944 6.968391 6.839905 -0.553190 32.985963 0.52366417E+03 0.12533405E+05 8.173430 7.084503 0.249251 2.112208 0.998629 28.134877 74.320746 0.712021 0.359416 -1.136177 0.030024 0.005166 -0.051906 0.060186 -0.015212 -0.005974 -0.017284 0.051769 0.035452 -0.042109 0.017778 0.024330 8.872180 7.305713 2.344889 -1.745596 9.584583 -3.247501 9.726245 0.060435 66 O 1.694458 4.221289 1.530545 -0.553153 36.003261 0.52878528E+03 0.12652134E+05 8.631767 7.084381 0.410527 2.168504 0.999127 27.815338 72.811770 0.719227 0.355923 -1.142075 0.020117 0.047324 0.003772 0.051561 -0.004920 0.016938 0.020318 -0.004209 -0.190659 -0.070698 0.032359 0.038339 9.792622 14.300594 3.814795 -1.317506 7.049327 -1.264776 8.027945 0.051009 67 O 1.799246 1.628499 3.080109 -0.563732 32.656086 0.51824394E+03 0.12377846E+05 8.108329 7.054466 0.174410 2.093234 0.997736 28.055898 74.159909 0.712147 0.360102 -1.135049 0.040170 -0.008162 0.022119 0.046578 -0.009341 -0.017203 -0.019683 0.119716 0.086194 -0.079096 0.022794 0.056301 8.743143 7.869301 -2.146812 2.660911 9.075208 -2.727363 9.284921 0.049347 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 8.545136 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= 55394 The rms potential error without charges in kcal/mol is= 4.88734 The rms potential error with partial charges in kcal/mol is= 0.64438 The RRMSE value at monopole order= 0.13185 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.64249 The RRMSE value at monopole order with cloud penetration is= 0.13146 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.40226 The RRMSE value at dipole order= 0.08231 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.39068 The RRMSE value at dipole order with cloud penetration= 0.07994 ****************************************************** 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.