82 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.224000 0.000000 0.000000 }, { 1.098750 11.671396 0.000000 }, { 3.919124 4.630125 10.616117 }] Mn 2.508937 8.150761 5.308058 0.942819 Mn 7.620937 8.150761 5.308058 0.928623 H 11.561095 11.576624 4.642428 0.137319 H 9.061632 12.140096 5.615926 0.102353 H 11.003333 2.059352 4.563869 0.115219 H 11.526634 4.295394 4.940741 0.099622 H 8.097268 4.842191 6.780514 0.113120 H 8.738419 14.251831 6.542713 0.106892 H 11.219511 6.228280 3.300551 0.090629 H 1.115557 5.284005 1.189005 0.124013 H 4.784409 6.814226 0.838673 0.119550 H 4.604695 7.602635 2.996930 0.095591 H 8.186686 11.518670 9.238145 0.126781 H 8.388817 10.655796 7.144647 0.091106 H 5.991702 7.732346 8.047017 0.096910 H 5.731846 8.513240 10.153254 0.130830 H 3.680779 4.724897 5.973689 0.137319 H 6.180242 4.161425 5.000191 0.102352 H 4.238541 14.242169 6.052248 0.115219 H 3.715240 12.006127 5.675376 0.099622 H 7.144606 11.459330 3.835603 0.113120 H 6.503455 2.049690 4.073404 0.106892 H 4.022363 10.073241 7.315566 0.090629 H 14.126317 11.017516 9.427112 0.124013 H 10.457465 9.487295 9.777444 0.119550 H 10.637179 8.698886 7.619187 0.095591 H 7.055188 4.782851 1.377972 0.126782 H 6.853057 5.645725 3.471470 0.091106 H 9.250172 8.569175 2.569100 0.096910 H 9.510028 7.788281 0.462863 0.130830 C 10.163369 9.984136 4.718864 0.649953 C 10.683287 11.389239 4.884475 -0.264896 C 9.928531 12.360904 5.362201 -0.106538 C 10.337982 13.761802 5.528874 0.124946 C 10.411518 2.605049 5.030978 -0.158107 C 10.706142 3.970798 5.234807 -0.123495 C 9.836836 4.841368 5.847357 -0.026423 C 8.706204 4.299455 6.333575 -0.101683 C 8.425008 2.920695 6.177518 -0.160282 C 10.202375 6.298655 6.041632 0.600901 C 1.771878 6.342131 2.801593 0.102451 C 1.828510 5.784221 1.517043 -0.203551 C 2.954664 5.985199 0.744190 0.102802 C 3.998948 6.674070 1.317460 -0.197472 C 3.877316 7.162821 2.620058 0.107975 C 6.964276 10.103094 9.966411 0.105035 C 7.735820 10.735140 9.020515 -0.197565 C 7.843020 10.216835 7.757197 0.096601 C 6.442103 8.509259 8.286941 0.109853 C 6.288094 8.964037 9.559813 -0.196202 C 5.078505 6.317385 5.897253 0.649952 C 4.558587 4.912282 5.731642 -0.264896 C 5.313343 3.940617 5.253916 -0.106538 C 4.903892 2.539719 5.087243 0.124947 C 4.830356 13.696472 5.585139 -0.158106 C 4.535732 12.330723 5.381310 -0.123496 C 5.405038 11.460153 4.768760 -0.026422 C 6.535670 12.002066 4.282542 -0.101683 C 6.816866 13.380826 4.438599 -0.160282 C 5.039499 10.002866 4.574485 0.600900 C 13.469996 9.959390 7.814524 0.102453 C 13.413364 10.517300 9.099074 -0.203552 C 12.287210 10.316322 9.871927 0.102801 C 11.242926 9.627451 9.298657 -0.197473 C 11.364558 9.138700 7.996059 0.107977 C 8.277598 6.198427 0.649706 0.105036 C 7.506054 5.566381 1.595602 -0.197566 C 7.398854 6.084686 2.858920 0.096600 C 8.799771 7.792262 2.329176 0.109854 C 8.953780 7.337484 1.056304 -0.196202 N 2.779423 7.030414 3.344077 -0.208904 N 7.201429 9.104362 7.358031 -0.215346 N 12.462451 9.271107 7.272040 -0.208903 N 8.040445 7.197159 3.258086 -0.215347 O 11.003316 9.101764 4.400380 -0.595965 O 8.938052 9.809751 4.851565 -0.572823 O 11.440951 6.559216 5.962011 -0.577279 O 9.295961 7.117807 6.284741 -0.579645 O 4.238558 7.199757 6.215737 -0.595964 O 6.303822 6.491770 5.764552 -0.572823 O 3.800923 9.742305 4.654106 -0.577279 O 5.945913 9.183713 4.331376 -0.579644 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 Mn 2.508937 8.150761 5.308058 0.942819 146.667702 0.29910665E+04 0.10764944E+06 23.451380 18.649140 0.352292 1.873781 0.999592 56.630225 167.580166 0.390299 0.436036 -1.112983 -0.000000 0.000000 -0.000000 0.000001 0.025422 0.056541 -0.108571 0.041196 -0.190294 -0.158524 0.064252 0.094272 29.122766 34.344413 -0.360372 -0.175092 27.012016 5.507596 26.011868 4.629891 2 Mn 7.620937 8.150761 5.308058 0.928623 142.475387 0.29486255E+04 0.10587238E+06 23.112160 18.573654 0.378682 1.876934 0.999654 57.049605 169.294818 0.388809 0.438739 -1.109912 -0.000000 0.000000 0.000000 0.000000 0.023523 0.069265 -0.094370 -0.039392 -0.252805 -0.159533 0.050059 0.109473 28.412571 33.547906 -1.152008 0.470064 25.631538 4.464312 26.058270 4.678327 3 H 11.561095 11.576624 4.642428 0.137319 1.095942 0.81904414E+01 0.81229965E+02 1.786355 1.696199 -1.276127 2.294591 0.994192 3.538308 10.096838 0.468835 1.317278 -0.700804 0.029814 0.008519 -0.008796 0.032231 0.003608 -0.005515 0.002538 0.002549 -0.011139 -0.008556 0.001646 0.006910 1.828276 2.327434 0.119252 -0.165386 1.746638 -0.005646 1.410755 0.000036 4 H 9.061632 12.140096 5.615926 0.102353 1.025360 0.75809758E+01 0.74482856E+02 1.754878 1.661920 -1.441143 2.188056 0.992439 3.931402 11.534593 0.456298 1.366237 -0.687570 -0.030630 -0.011097 0.006194 0.033162 0.001828 -0.008083 0.002108 0.004749 -0.000400 -0.008324 -0.001014 0.009338 1.816680 2.215951 0.196940 -0.177568 1.798666 -0.089790 1.435423 -0.000017 5 H 11.003333 2.059352 4.563869 0.115219 1.159275 0.85807313E+01 0.85086577E+02 1.770800 1.674561 -1.025279 2.393529 0.997209 3.449719 9.470915 0.504035 1.225487 -0.722047 0.021561 -0.022812 -0.017659 0.036015 0.001894 -0.011461 0.006914 -0.005676 -0.016027 -0.016502 0.005427 0.011075 1.796608 1.943427 -0.316666 -0.241432 1.959397 0.182325 1.487001 0.000049 6 H 11.526634 4.295394 4.940741 0.099622 1.112260 0.80725310E+01 0.79987971E+02 1.805696 1.682751 -1.231225 2.283729 0.994523 3.803755 10.946140 0.469927 1.315410 -0.699150 0.035746 0.011970 -0.008384 0.038618 0.000278 -0.011291 0.002686 0.012803 -0.025186 -0.014197 -0.001703 0.015900 1.875585 2.319125 0.334121 -0.278883 1.806187 -0.165424 1.501441 -0.000106 7 H 8.097268 4.842191 6.780514 0.113120 1.229150 0.91440534E+01 0.92314884E+02 1.855848 1.738914 -1.154342 2.329110 0.996466 3.552741 9.907990 0.489243 1.240077 -0.718436 -0.026258 0.023614 0.018609 0.039917 0.001803 -0.015209 0.008079 0.003729 -0.008170 -0.018369 0.001713 0.016656 1.906483 2.037678 -0.392387 -0.252108 2.054388 0.258678 1.627382 -0.000354 8 H 8.738419 14.251831 6.542713 0.106892 1.180532 0.87936252E+01 0.87856015E+02 1.803798 1.703418 -1.032642 2.384270 0.997009 3.504184 9.700802 0.495447 1.237387 -0.719300 -0.030005 -0.011414 0.013415 0.034792 0.002024 -0.014209 0.001985 -0.004829 -0.026799 -0.018974 0.007117 0.011857 1.846835 2.215980 0.297225 -0.251410 1.793145 -0.138683 1.531381 0.000046 9 H 11.219511 6.228280 3.300551 0.090629 1.056563 0.74505543E+01 0.72831846E+02 1.792761 1.652399 -1.219507 2.295437 0.994199 3.822574 11.160527 0.455933 1.374272 -0.687060 -0.039752 -0.005844 0.025297 0.047480 0.009862 -0.007329 0.007073 0.019149 -0.003704 -0.018393 0.002865 0.015528 1.882395 2.243840 0.085180 -0.537341 1.446843 -0.063024 1.956502 0.000287 10 H 1.115557 5.284005 1.189005 0.124013 1.136352 0.85505028E+01 0.85203292E+02 1.785681 1.701482 -1.070242 2.377333 0.996856 3.514880 9.857919 0.484113 1.269680 -0.711554 -0.025221 -0.021497 -0.010023 0.034622 0.012028 -0.003230 0.005597 0.009170 0.003933 -0.015935 0.003690 0.012245 1.806473 2.076641 0.282805 0.231667 1.561450 0.231357 1.781329 0.000183 11 H 4.784409 6.814226 0.838673 0.119550 1.124539 0.82849084E+01 0.81612114E+02 1.746683 1.653678 -1.061141 2.374958 0.997359 3.458193 9.529953 0.502335 1.237786 -0.718690 0.028762 0.008724 -0.017158 0.034609 0.011949 -0.005528 0.006310 0.010277 0.004573 -0.017422 0.005018 0.012404 1.776376 2.152315 0.070331 -0.354944 1.327373 0.036293 1.849441 0.000215 12 H 4.604695 7.602635 2.996930 0.095591 1.132186 0.79291166E+01 0.78479602E+02 1.854948 1.686460 -1.254793 2.277729 0.994257 3.823484 11.118493 0.460061 1.345113 -0.692920 0.034508 0.022712 0.015767 0.044219 0.006167 -0.005330 -0.001793 0.013579 0.007860 -0.010488 -0.000953 0.011441 1.965272 2.241347 0.463796 0.468124 1.781436 0.411746 1.873034 0.000161 13 H 8.186686 11.518670 9.238145 0.126781 1.056033 0.78735264E+01 0.76126847E+02 1.647247 1.593524 -0.850976 2.482227 0.999451 3.229796 8.649215 0.523791 1.209425 -0.727155 0.015669 0.032041 0.005897 0.036151 0.012889 -0.005714 0.002313 -0.013943 0.004881 -0.017419 0.003499 0.013920 1.641101 1.530035 0.298935 0.066550 1.780399 0.146014 1.612868 0.000223 14 H 8.388817 10.655796 7.144647 0.091106 1.052415 0.72584591E+01 0.70418907E+02 1.782116 1.624700 -1.148889 2.322575 0.995832 3.789282 10.984134 0.462944 1.363744 -0.689098 0.026289 0.022311 -0.026489 0.043480 0.010998 -0.004634 0.000540 -0.009659 -0.006154 -0.012657 -0.000676 0.013333 1.882075 1.837539 0.307092 -0.532181 1.656999 -0.391510 2.151685 0.000128 15 H 5.991702 7.732346 8.047017 0.096910 1.183510 0.83913702E+01 0.82705542E+02 1.792717 1.648749 -1.047195 2.376936 0.997636 3.475212 9.496837 0.511560 1.214808 -0.723982 -0.024051 -0.042139 -0.007583 0.049108 0.014883 -0.009319 -0.002995 -0.017399 -0.009294 -0.018741 -0.002326 0.021066 1.874667 1.670635 0.432082 0.225448 2.203715 0.486523 1.749651 0.000118 16 H 5.731846 8.513240 10.153254 0.130830 1.052999 0.76911003E+01 0.73435525E+02 1.603436 1.542776 -0.861669 2.482081 0.999322 3.119942 8.123283 0.552764 1.160509 -0.739632 -0.021532 -0.020520 0.021006 0.036413 0.015519 -0.006473 0.000671 -0.010140 0.009778 -0.019377 0.003752 0.015625 1.608338 1.564403 0.170161 -0.308716 1.454905 -0.126222 1.805706 0.000183 17 H 3.680779 4.724897 5.973689 0.137319 1.095943 0.81904504E+01 0.81230080E+02 1.786356 1.696200 -1.276128 2.294590 0.994192 3.538310 10.096846 0.468835 1.317278 -0.700804 -0.029814 -0.008519 0.008796 0.032231 0.003608 -0.005515 0.002538 0.002548 -0.011139 -0.008556 0.001646 0.006910 1.828277 2.327436 0.119252 -0.165387 1.746639 -0.005646 1.410756 0.000036 18 H 6.180242 4.161425 5.000191 0.102352 1.025361 0.75809873E+01 0.74482995E+02 1.754879 1.661921 -1.441145 2.188055 0.992439 3.931405 11.534603 0.456298 1.366237 -0.687570 0.030630 0.011097 -0.006194 0.033162 0.001828 -0.008083 0.002107 0.004749 -0.000399 -0.008324 -0.001014 0.009338 1.816681 2.215953 0.196940 -0.177568 1.798667 -0.089790 1.435424 -0.000017 19 H 4.238541 14.242169 6.052248 0.115219 1.159274 0.85807272E+01 0.85086532E+02 1.770800 1.674561 -1.025278 2.393530 0.997209 3.449718 9.470914 0.504035 1.225488 -0.722047 -0.021561 0.022812 0.017659 0.036015 0.001894 -0.011461 0.006914 -0.005676 -0.016027 -0.016502 0.005426 0.011075 1.796609 1.943427 -0.316666 -0.241432 1.959397 0.182325 1.487002 0.000049 20 H 3.715240 12.006127 5.675376 0.099622 1.112259 0.80725234E+01 0.79987875E+02 1.805695 1.682750 -1.231224 2.283730 0.994523 3.803753 10.946132 0.469927 1.315410 -0.699150 -0.035746 -0.011970 0.008384 0.038618 0.000278 -0.011291 0.002686 0.012803 -0.025186 -0.014197 -0.001703 0.015900 1.875583 2.319124 0.334121 -0.278883 1.806186 -0.165424 1.501441 -0.000106 21 H 7.144606 11.459330 3.835603 0.113120 1.229152 0.91440660E+01 0.92315042E+02 1.855849 1.738915 -1.154343 2.329110 0.996466 3.552743 9.907997 0.489243 1.240077 -0.718436 0.026258 -0.023614 -0.018609 0.039917 0.001803 -0.015209 0.008079 0.003730 -0.008170 -0.018369 0.001713 0.016656 1.906484 2.037680 -0.392388 -0.252108 2.054390 0.258679 1.627383 -0.000354 22 H 6.503455 2.049690 4.073404 0.106892 1.180533 0.87936348E+01 0.87856138E+02 1.803799 1.703419 -1.032642 2.384270 0.997009 3.504186 9.700810 0.495446 1.237387 -0.719300 0.030005 0.011413 -0.013415 0.034792 0.002024 -0.014209 0.001985 -0.004829 -0.026799 -0.018974 0.007117 0.011857 1.846836 2.215981 0.297225 -0.251410 1.793147 -0.138683 1.531381 0.000046 23 H 4.022363 10.073241 7.315566 0.090629 1.056564 0.74505597E+01 0.72831909E+02 1.792762 1.652399 -1.219508 2.295437 0.994199 3.822575 11.160529 0.455933 1.374271 -0.687060 0.039752 0.005843 -0.025297 0.047480 0.009862 -0.007329 0.007073 0.019149 -0.003704 -0.018393 0.002865 0.015528 1.882396 2.243841 0.085180 -0.537341 1.446843 -0.063024 1.956503 0.000287 24 H 14.126317 11.017516 9.427112 0.124013 1.136351 0.85504913E+01 0.85203156E+02 1.785680 1.701481 -1.070240 2.377334 0.996856 3.514878 9.857915 0.484113 1.269681 -0.711554 0.025221 0.021497 0.010023 0.034622 0.012028 -0.003230 0.005597 0.009169 0.003933 -0.015935 0.003690 0.012245 1.806473 2.076640 0.282805 0.231666 1.561449 0.231356 1.781329 0.000183 25 H 10.457465 9.487295 9.777444 0.119550 1.124538 0.82848963E+01 0.81611965E+02 1.746682 1.653677 -1.061138 2.374960 0.997359 3.458191 9.529946 0.502335 1.237786 -0.718690 -0.028762 -0.008724 0.017158 0.034609 0.011949 -0.005528 0.006310 0.010277 0.004572 -0.017422 0.005018 0.012404 1.776375 2.152313 0.070331 -0.354944 1.327373 0.036293 1.849439 0.000215 26 H 10.637179 8.698886 7.619187 0.095591 1.132188 0.79291361E+01 0.78479837E+02 1.854949 1.686462 -1.254793 2.277729 0.994257 3.823488 11.118505 0.460061 1.345111 -0.692920 -0.034508 -0.022712 -0.015767 0.044218 0.006167 -0.005329 -0.001793 0.013579 0.007860 -0.010488 -0.000953 0.011441 1.965274 2.241350 0.463796 0.468125 1.781437 0.411747 1.873036 0.000161 27 H 7.055188 4.782851 1.377972 0.126782 1.056031 0.78735099E+01 0.76126653E+02 1.647246 1.593523 -0.850976 2.482227 0.999451 3.229793 8.649207 0.523791 1.209426 -0.727155 -0.015669 -0.032041 -0.005897 0.036151 0.012889 -0.005714 0.002313 -0.013943 0.004881 -0.017419 0.003499 0.013920 1.641099 1.530034 0.298934 0.066550 1.780398 0.146014 1.612867 0.000223 28 H 6.853057 5.645725 3.471470 0.091106 1.052416 0.72584692E+01 0.70419028E+02 1.782117 1.624700 -1.148891 2.322575 0.995832 3.789285 10.984144 0.462944 1.363744 -0.689099 -0.026289 -0.022311 0.026489 0.043480 0.010998 -0.004634 0.000540 -0.009659 -0.006154 -0.012657 -0.000676 0.013333 1.882076 1.837540 0.307092 -0.532182 1.657000 -0.391510 2.151687 0.000128 29 H 9.250172 8.569175 2.569100 0.096910 1.183512 0.83913867E+01 0.82705739E+02 1.792718 1.648750 -1.047197 2.376935 0.997636 3.475215 9.496845 0.511560 1.214807 -0.723982 0.024051 0.042138 0.007584 0.049108 0.014883 -0.009319 -0.002995 -0.017399 -0.009294 -0.018741 -0.002326 0.021066 1.874668 1.670636 0.432083 0.225448 2.203717 0.486524 1.749652 0.000118 30 H 9.510028 7.788281 0.462863 0.130830 1.052998 0.76910964E+01 0.73435480E+02 1.603436 1.542776 -0.861668 2.482082 0.999322 3.119941 8.123280 0.552764 1.160509 -0.739632 0.021532 0.020520 -0.021006 0.036414 0.015519 -0.006473 0.000671 -0.010140 0.009778 -0.019378 0.003752 0.015626 1.608338 1.564402 0.170160 -0.308716 1.454904 -0.126222 1.805706 0.000183 31 C 10.163369 9.984136 4.718864 0.649953 24.037424 0.23859645E+03 0.48982006E+04 7.748222 5.525546 -0.087169 2.035489 0.999411 21.987773 61.918326 0.621750 0.479864 -1.012424 -0.021184 -0.047268 -0.015765 0.054144 -0.003585 0.011510 -0.023500 -0.001614 0.228755 -0.042629 -0.039481 0.082110 9.542211 10.939625 -0.508355 -0.621105 12.837160 1.704988 4.849847 0.020047 32 C 10.683287 11.389239 4.884475 -0.264896 40.486873 0.48862907E+03 0.11834630E+05 10.251686 7.352430 0.046146 1.974953 0.999460 31.227910 91.284782 0.609561 0.414872 -1.064607 0.017009 0.011420 -0.014494 0.025096 -0.003248 0.012065 -0.013430 0.054244 0.089059 -0.044420 0.006297 0.038122 12.746107 10.278656 -0.712643 -1.014434 21.988096 2.480415 5.971570 0.001002 33 C 9.928531 12.360904 5.362201 -0.106538 40.380933 0.44692824E+03 0.10618930E+05 10.374676 7.125039 -0.044790 1.953783 0.999579 29.780844 87.105537 0.605195 0.425959 -1.054321 0.011348 0.019159 -0.010896 0.024791 0.009938 0.006778 -0.004894 0.038237 0.084330 -0.036238 0.006206 0.030031 13.338087 9.775938 -0.037389 -1.050895 24.429915 1.841259 5.808410 0.007002 34 C 10.337982 13.761802 5.528874 0.124946 33.764961 0.36562902E+03 0.82104518E+04 9.185260 6.414062 -0.125083 1.980617 0.999337 25.566390 71.226874 0.646432 0.421946 -1.063452 0.006654 -0.015067 -0.007085 0.017929 0.006359 0.004569 0.007790 -0.032996 -0.064104 -0.023339 -0.006444 0.029783 11.543530 9.916964 2.230759 -1.821181 19.285203 0.893561 5.428423 0.001979 35 C 10.411518 2.605049 5.030978 -0.158107 34.513998 0.43922543E+03 0.10370320E+05 9.247557 7.012892 0.087789 1.998591 0.999433 29.780150 86.275523 0.617822 0.419892 -1.060183 -0.000630 0.013411 0.013755 0.019221 -0.019715 -0.004875 0.020820 -0.016501 -0.029403 -0.024583 -0.010790 0.035374 10.751532 10.819069 2.660214 -2.032792 15.934670 0.045064 5.500856 0.001093 36 C 10.706142 3.970798 5.234807 -0.123495 35.886417 0.46190615E+03 0.11071081E+05 9.553192 7.239992 -0.038882 1.946627 0.999719 30.393807 89.431513 0.600504 0.425553 -1.054052 -0.021173 -0.019369 0.025235 0.038213 0.016875 -0.005806 -0.009653 0.047434 0.006529 -0.031876 0.001252 0.030624 11.120115 10.607326 1.127827 -2.055357 16.935898 0.767132 5.817120 0.001659 37 C 9.836836 4.841368 5.847357 -0.026423 36.758855 0.42670204E+03 0.99346876E+04 9.601173 6.868374 0.009490 2.008072 0.999490 27.282625 76.775721 0.634545 0.414586 -1.070770 -0.001704 -0.039983 -0.001187 0.040037 -0.014433 0.017113 -0.000634 0.034062 0.012990 -0.025649 -0.004848 0.030496 11.877678 11.033447 2.714468 -2.020361 18.742873 0.879450 5.856714 0.002113 38 C 8.706204 4.299455 6.333575 -0.101683 33.992183 0.42406833E+03 0.99686694E+04 9.278680 6.983905 -0.094968 1.943363 0.999588 29.626792 86.882305 0.604105 0.431313 -1.048474 0.006287 -0.028350 -0.014997 0.032683 -0.019646 0.003262 0.014619 0.014971 0.027262 -0.030521 0.009817 0.020704 10.877962 10.809815 2.372653 -1.894244 16.114905 0.334839 5.709167 0.002673 39 C 8.425008 2.920695 6.177518 -0.160282 34.169448 0.42861945E+03 0.10076830E+05 9.215714 6.943599 0.046299 1.984982 0.999554 29.794286 86.653234 0.617626 0.421821 -1.057017 0.007564 0.038263 0.001150 0.039021 0.020472 -0.006294 -0.014180 0.032731 -0.039910 -0.027825 -0.007989 0.035814 10.785664 9.725496 0.649707 -1.699829 17.004967 1.061442 5.626527 0.001121 40 C 10.202375 6.298655 6.041632 0.600901 25.448794 0.25320482E+03 0.52664531E+04 7.990866 5.666477 -0.063875 2.036022 0.999359 22.479912 63.347146 0.619262 0.475538 -1.016538 0.022048 0.067392 0.021836 0.074193 -0.003569 0.004031 -0.022270 0.006961 0.293745 -0.056470 -0.044812 0.101282 9.835244 11.368731 0.609145 -0.542095 13.426697 1.200411 4.710304 0.021220 41 C 1.771878 6.342131 2.801593 0.102451 28.198806 0.34976412E+03 0.78305600E+04 8.253764 6.372577 0.041717 2.031511 0.999395 26.323395 75.182921 0.628351 0.435398 -1.046654 0.044064 0.024109 0.003050 0.050321 -0.010195 -0.008178 -0.028486 -0.030152 -0.078325 -0.041711 0.000461 0.041250 9.530051 10.072383 1.562920 -1.131745 6.078267 2.676685 12.439503 0.004824 42 C 1.828510 5.784221 1.517043 -0.203551 34.582191 0.45460816E+03 0.10814072E+05 9.221206 7.106801 0.182274 2.025018 0.999671 30.121718 87.269664 0.618033 0.416622 -1.063457 0.010371 -0.001615 0.009886 0.014419 0.015693 0.012017 0.000886 -0.018295 -0.051372 -0.024635 -0.003171 0.027806 10.671779 10.448695 0.966899 -2.331962 6.093482 3.123279 15.473162 0.000045 43 C 2.954664 5.985199 0.744190 0.102802 36.236664 0.39193606E+03 0.89276765E+04 9.570786 6.615778 -0.065274 1.993143 0.999182 25.960835 72.109461 0.642103 0.418772 -1.068770 -0.000105 0.000632 0.007092 0.007121 0.002844 -0.004894 -0.002424 -0.036709 0.008539 -0.020931 0.003234 0.017697 12.210737 10.087378 1.334115 -1.411769 6.736389 4.777273 19.808442 0.003591 44 C 3.998948 6.674070 1.317460 -0.197472 34.188015 0.44041161E+03 0.10383138E+05 9.120385 6.976479 0.193514 2.030057 0.999755 29.787530 85.634304 0.626890 0.414424 -1.065938 -0.007383 0.009373 0.006017 0.013363 0.008122 -0.019198 -0.011514 0.001736 -0.029598 -0.023828 -0.002750 0.026577 10.545466 10.023199 1.698184 0.297410 6.500670 4.031857 15.112530 0.000204 45 C 3.877316 7.162821 2.620058 0.107975 27.376626 0.33040394E+03 0.72922799E+04 8.079903 6.177364 0.033894 2.034817 0.999196 25.926132 73.512287 0.640760 0.433104 -1.048077 -0.046838 -0.005272 0.004196 0.047320 -0.004507 0.016107 -0.025862 -0.038252 -0.096448 -0.045527 -0.000368 0.045895 9.374761 9.842087 1.583253 -0.362598 6.042250 3.171024 12.239948 0.004982 46 C 6.964276 10.103094 9.966411 0.105035 35.493887 0.39815838E+03 0.91036787E+04 9.474599 6.688194 -0.023633 2.007910 0.999319 25.923714 72.103022 0.635846 0.421302 -1.067340 0.001025 -0.003110 -0.005011 0.005986 -0.004447 0.002060 0.005923 0.020144 0.000939 -0.013895 0.002971 0.010925 12.019892 7.415130 1.700805 -1.952148 8.283241 4.224598 20.361305 0.003807 47 C 7.735820 10.735140 9.020515 -0.197565 31.875264 0.42266985E+03 0.98567728E+04 8.676445 6.814811 0.293221 2.065702 0.999827 29.362796 83.782621 0.637434 0.412038 -1.068146 -0.005473 -0.001076 -0.006669 0.008694 0.010697 0.009318 0.002537 -0.023609 -0.063959 -0.025019 -0.002271 0.027290 9.928206 7.167620 1.489805 -2.688327 7.056801 1.553247 15.560197 0.000516 48 C 7.843020 10.216835 7.757197 0.096601 27.026219 0.34109864E+03 0.75845180E+04 8.005195 6.282087 0.179778 2.078621 0.999620 26.083491 74.106358 0.634891 0.433870 -1.048167 -0.028190 -0.038695 0.005102 0.048146 -0.018954 0.006138 -0.026081 0.008644 -0.085866 -0.041936 0.001186 0.040750 9.124312 7.112751 2.050094 -1.881626 7.689748 1.409189 12.570438 0.004403 49 C 6.442103 8.509259 8.286941 0.109853 25.771963 0.31591101E+03 0.68802443E+04 7.689169 6.001480 0.108146 2.057375 0.999689 25.562496 71.510053 0.657785 0.427546 -1.053670 0.030275 0.029217 -0.017251 0.045473 -0.011803 0.012937 -0.018171 0.005670 -0.130136 -0.049540 0.010089 0.039451 8.804375 6.498339 1.805321 -1.126918 7.799883 2.785519 12.114902 0.004616 50 C 6.288094 8.964037 9.559813 -0.196202 31.694857 0.42226186E+03 0.98424794E+04 8.656152 6.835258 0.212059 2.041067 0.999682 29.333914 83.613227 0.633321 0.414915 -1.066550 0.000809 -0.003464 -0.004818 0.005989 0.011587 -0.009576 -0.020660 -0.004912 -0.022664 -0.022494 -0.006702 0.029196 9.832183 6.788443 1.697696 -0.756323 8.281586 3.750416 14.426519 -0.000100 51 C 5.078505 6.317385 5.897253 0.649952 24.037441 0.23859668E+03 0.48982063E+04 7.748225 5.525548 -0.087170 2.035489 0.999411 21.987786 61.918368 0.621750 0.479863 -1.012424 0.021184 0.047268 0.015766 0.054145 -0.003585 0.011510 -0.023500 -0.001614 0.228755 -0.042629 -0.039481 0.082110 9.542214 10.939627 -0.508355 -0.621106 12.837166 1.704988 4.849849 0.020047 52 C 4.558587 4.912282 5.731642 -0.264896 40.486869 0.48862899E+03 0.11834627E+05 10.251685 7.352429 0.046147 1.974953 0.999460 31.227910 91.284783 0.609561 0.414872 -1.064607 -0.017009 -0.011420 0.014495 0.025096 -0.003248 0.012065 -0.013430 0.054243 0.089060 -0.044420 0.006297 0.038123 12.746106 10.278657 -0.712643 -1.014434 21.988091 2.480414 5.971569 0.001003 53 C 5.313343 3.940617 5.253916 -0.106538 40.380944 0.44692837E+03 0.10618934E+05 10.374678 7.125040 -0.044790 1.953782 0.999579 29.780851 87.105565 0.605195 0.425959 -1.054321 -0.011348 -0.019159 0.010896 0.024791 0.009938 0.006778 -0.004894 0.038237 0.084331 -0.036238 0.006206 0.030032 13.338090 9.775940 -0.037389 -1.050895 24.429919 1.841259 5.808411 0.007002 54 C 4.903892 2.539719 5.087243 0.124947 33.764960 0.36562900E+03 0.82104512E+04 9.185260 6.414061 -0.125083 1.980617 0.999337 25.566389 71.226871 0.646432 0.421946 -1.063452 -0.006654 0.015067 0.007085 0.017930 0.006359 0.004569 0.007790 -0.032996 -0.064104 -0.023339 -0.006444 0.029783 11.543530 9.916964 2.230759 -1.821181 19.285202 0.893561 5.428423 0.001980 55 C 4.830356 13.696472 5.585139 -0.158106 34.513986 0.43922526E+03 0.10370315E+05 9.247554 7.012890 0.087789 1.998591 0.999433 29.780143 86.275497 0.617822 0.419892 -1.060183 0.000630 -0.013411 -0.013755 0.019221 -0.019715 -0.004875 0.020819 -0.016501 -0.029403 -0.024583 -0.010790 0.035373 10.751529 10.819067 2.660213 -2.032792 15.934665 0.045064 5.500855 0.001094 56 C 4.535732 12.330723 5.381310 -0.123496 35.886424 0.46190626E+03 0.11071084E+05 9.553194 7.239993 -0.038883 1.946627 0.999719 30.393809 89.431521 0.600504 0.425553 -1.054052 0.021173 0.019369 -0.025234 0.038213 0.016875 -0.005806 -0.009652 0.047435 0.006529 -0.031876 0.001252 0.030624 11.120117 10.607327 1.127826 -2.055357 16.935903 0.767132 5.817121 0.001659 57 C 5.405038 11.460153 4.768760 -0.026422 36.758849 0.42670194E+03 0.99346847E+04 9.601171 6.868372 0.009491 2.008072 0.999490 27.282622 76.775703 0.634545 0.414586 -1.070770 0.001704 0.039983 0.001187 0.040037 -0.014432 0.017114 -0.000634 0.034062 0.012990 -0.025649 -0.004848 0.030496 11.877675 11.033445 2.714468 -2.020361 18.742868 0.879449 5.856713 0.002113 58 C 6.535670 12.002066 4.282542 -0.101683 33.992177 0.42406819E+03 0.99686654E+04 9.278678 6.983904 -0.094968 1.943363 0.999588 29.626789 86.882292 0.604105 0.431313 -1.048474 -0.006287 0.028350 0.014998 0.032683 -0.019646 0.003262 0.014619 0.014971 0.027263 -0.030521 0.009817 0.020704 10.877961 10.809813 2.372652 -1.894244 16.114903 0.334840 5.709166 0.002673 59 C 6.816866 13.380826 4.438599 -0.160282 34.169455 0.42861953E+03 0.10076832E+05 9.215716 6.943600 0.046298 1.984982 0.999554 29.794290 86.653254 0.617626 0.421822 -1.057017 -0.007564 -0.038263 -0.001150 0.039021 0.020472 -0.006294 -0.014180 0.032731 -0.039910 -0.027825 -0.007988 0.035814 10.785666 9.725498 0.649707 -1.699830 17.004972 1.061442 5.626528 0.001121 60 C 5.039499 10.002866 4.574485 0.600900 25.448826 0.25320519E+03 0.52664625E+04 7.990871 5.666480 -0.063876 2.036022 0.999359 22.479922 63.347169 0.619262 0.475538 -1.016538 -0.022048 -0.067392 -0.021835 0.074193 -0.003570 0.004031 -0.022270 0.006961 0.293745 -0.056470 -0.044812 0.101282 9.835251 11.368735 0.609146 -0.542095 13.426711 1.200412 4.710307 0.021219 61 C 13.469996 9.959390 7.814524 0.102453 28.198786 0.34976379E+03 0.78305508E+04 8.253759 6.372573 0.041718 2.031512 0.999395 26.323382 75.182872 0.628351 0.435398 -1.046654 -0.044064 -0.024109 -0.003051 0.050321 -0.010196 -0.008178 -0.028486 -0.030152 -0.078325 -0.041711 0.000460 0.041250 9.530047 10.072378 1.562919 -1.131745 6.078264 2.676684 12.439498 0.004826 62 C 13.413364 10.517300 9.099074 -0.203552 34.582224 0.45460869E+03 0.10814088E+05 9.221213 7.106806 0.182272 2.025017 0.999671 30.121734 87.269732 0.618033 0.416622 -1.063457 -0.010370 0.001614 -0.009886 0.014418 0.015693 0.012016 0.000886 -0.018296 -0.051372 -0.024635 -0.003171 0.027806 10.671788 10.448702 0.966898 -2.331965 6.093485 3.123282 15.473176 0.000043 63 C 12.287210 10.316322 9.871927 0.102801 36.236669 0.39193609E+03 0.89276774E+04 9.570787 6.615778 -0.065273 1.993143 0.999182 25.960838 72.109469 0.642103 0.418772 -1.068770 0.000105 -0.000632 -0.007092 0.007121 0.002844 -0.004894 -0.002424 -0.036708 0.008538 -0.020931 0.003234 0.017697 12.210738 10.087379 1.334115 -1.411770 6.736390 4.777274 19.808445 0.003593 64 C 11.242926 9.627451 9.298657 -0.197473 34.188040 0.44041204E+03 0.10383151E+05 9.120389 6.976483 0.193516 2.030058 0.999755 29.787543 85.634348 0.626890 0.414424 -1.065938 0.007383 -0.009374 -0.006017 0.013363 0.008122 -0.019198 -0.011514 0.001736 -0.029598 -0.023828 -0.002750 0.026578 10.545471 10.023203 1.698186 0.297413 6.500673 4.031860 15.112538 0.000202 65 C 11.364558 9.138700 7.996059 0.107977 27.376584 0.33040331E+03 0.72922620E+04 8.079894 6.177357 0.033898 2.034818 0.999196 25.926107 73.512186 0.640761 0.433104 -1.048078 0.046838 0.005272 -0.004195 0.047320 -0.004507 0.016107 -0.025863 -0.038252 -0.096448 -0.045527 -0.000369 0.045895 9.374750 9.842076 1.583253 -0.362595 6.042244 3.171020 12.239931 0.004986 66 C 8.277598 6.198427 0.649706 0.105036 35.493885 0.39815830E+03 0.91036767E+04 9.474600 6.688194 -0.023634 2.007910 0.999319 25.923711 72.103019 0.635846 0.421302 -1.067340 -0.001025 0.003110 0.005010 0.005985 -0.004447 0.002060 0.005923 0.020144 0.000939 -0.013895 0.002970 0.010925 12.019894 7.415131 1.700805 -1.952149 8.283242 4.224599 20.361310 0.003805 67 C 7.506054 5.566381 1.595602 -0.197566 31.875273 0.42266998E+03 0.98567765E+04 8.676446 6.814812 0.293221 2.065702 0.999827 29.362799 83.782631 0.637434 0.412038 -1.068146 0.005473 0.001076 0.006669 0.008694 0.010697 0.009318 0.002538 -0.023609 -0.063958 -0.025019 -0.002271 0.027290 9.928208 7.167621 1.489804 -2.688329 7.056802 1.553247 15.560203 0.000517 68 C 7.398854 6.084686 2.858920 0.096600 27.026238 0.34109892E+03 0.75845259E+04 8.005199 6.282090 0.179778 2.078621 0.999620 26.083507 74.106421 0.634890 0.433870 -1.048167 0.028190 0.038696 -0.005102 0.048146 -0.018954 0.006138 -0.026081 0.008644 -0.085866 -0.041936 0.001186 0.040750 9.124318 7.112755 2.050095 -1.881628 7.689753 1.409190 12.570445 0.004402 69 C 8.799771 7.792262 2.329176 0.109854 25.771962 0.31591097E+03 0.68802434E+04 7.689167 6.001479 0.108147 2.057376 0.999689 25.562499 71.510057 0.657785 0.427546 -1.053670 -0.030275 -0.029217 0.017251 0.045473 -0.011803 0.012937 -0.018171 0.005670 -0.130136 -0.049540 0.010089 0.039450 8.804373 6.498338 1.805322 -1.126918 7.799882 2.785518 12.114898 0.004617 70 C 8.953780 7.337484 1.056304 -0.196202 31.694868 0.42226205E+03 0.98424848E+04 8.656154 6.835259 0.212058 2.041066 0.999682 29.333921 83.613249 0.633321 0.414915 -1.066550 -0.000809 0.003463 0.004818 0.005988 0.011588 -0.009576 -0.020660 -0.004912 -0.022664 -0.022494 -0.006702 0.029196 9.832185 6.788445 1.697696 -0.756323 8.281587 3.750418 14.426523 -0.000099 71 N 2.779423 7.030414 3.344077 -0.208904 35.380672 0.49334715E+03 0.11765890E+05 9.042914 7.229442 -0.033496 2.033079 0.996611 27.150852 74.299084 0.646466 0.397272 -1.095575 0.005247 -0.053935 -0.153474 0.162760 0.011238 0.005336 -0.051460 0.042686 -0.269642 -0.110204 0.040656 0.069548 10.350303 12.587738 2.016290 -0.935495 7.204478 2.788389 11.258692 0.031362 72 N 7.201429 9.104362 7.358031 -0.215346 34.560508 0.51244875E+03 0.12316072E+05 8.877484 7.358603 0.058393 2.062297 0.996656 27.206939 74.305935 0.643151 0.396252 -1.098237 -0.009537 0.055170 0.156560 0.166270 0.022858 0.001054 -0.053796 0.006145 -0.266794 -0.108764 0.032325 0.076439 9.952237 8.667044 2.579014 -1.690602 9.430838 1.905275 11.758827 0.031172 73 N 12.462451 9.271107 7.272040 -0.208903 35.380662 0.49334701E+03 0.11765885E+05 9.042912 7.229441 -0.033493 2.033080 0.996611 27.150845 74.299052 0.646466 0.397272 -1.095575 -0.005247 0.053935 0.153473 0.162759 0.011238 0.005336 -0.051460 0.042686 -0.269641 -0.110204 0.040656 0.069548 10.350300 12.587735 2.016290 -0.935494 7.204475 2.788387 11.258689 0.031359 74 N 8.040445 7.197159 3.258086 -0.215347 34.560545 0.51244941E+03 0.12316092E+05 8.877493 7.358609 0.058389 2.062295 0.996656 27.206958 74.306019 0.643150 0.396252 -1.098237 0.009537 -0.055170 -0.156561 0.166270 0.022858 0.001054 -0.053796 0.006145 -0.266794 -0.108764 0.032325 0.076439 9.952247 8.667053 2.579016 -1.690605 9.430848 1.905279 11.758839 0.031171 75 O 11.003316 9.101764 4.400380 -0.595965 42.283566 0.57969774E+03 0.14227136E+05 9.721032 7.487887 0.163730 2.095100 0.994623 28.443134 76.005158 0.688085 0.362701 -1.133955 -0.017887 0.014722 -0.000869 0.023183 -0.060770 -0.003413 -0.013660 0.016590 0.097469 -0.078992 0.031016 0.047976 11.826494 14.528804 -6.271434 -0.746089 13.685579 2.266053 7.265100 0.042406 76 O 8.938052 9.809751 4.851565 -0.572823 42.427598 0.60454414E+03 0.14984617E+05 9.735538 7.687039 -0.006345 2.058039 0.991718 27.942216 74.893646 0.674166 0.366540 -1.131637 0.020196 -0.001352 -0.010119 0.022630 0.014003 -0.000749 -0.017090 0.084816 0.097358 -0.063806 0.027047 0.036760 11.449191 17.507543 2.790184 -0.821572 10.041577 0.527459 6.798453 0.047623 77 O 11.440951 6.559216 5.962011 -0.577279 41.215783 0.57465071E+03 0.14087132E+05 9.565451 7.484225 0.079196 2.070855 0.994528 28.350451 75.972086 0.683544 0.365528 -1.130578 -0.030375 0.005060 0.011577 0.032898 0.021704 0.000290 -0.016345 0.097650 0.099411 -0.072442 0.033080 0.039362 11.348563 17.361743 4.420518 -0.818223 10.234807 0.245191 6.449139 0.045633 78 O 9.295961 7.117807 6.284741 -0.579645 41.236409 0.57997872E+03 0.14247402E+05 9.568104 7.523526 0.103931 2.077813 0.994843 28.338198 75.962946 0.681272 0.365984 -1.130478 0.028924 -0.015276 0.004533 0.033023 -0.045532 0.004323 -0.016429 0.035787 0.095467 -0.066122 0.020320 0.045802 11.350453 13.982258 -5.473811 -0.332951 13.372385 1.554449 6.696716 0.043439 79 O 4.238558 7.199757 6.215737 -0.595964 42.283568 0.57969786E+03 0.14227139E+05 9.721031 7.487886 0.163734 2.095101 0.994623 28.443140 76.005169 0.688085 0.362700 -1.133955 0.017888 -0.014722 0.000869 0.023183 -0.060770 -0.003413 -0.013660 0.016590 0.097470 -0.078993 0.031016 0.047976 11.826492 14.528798 -6.271433 -0.746089 13.685579 2.266053 7.265101 0.042406 80 O 6.303822 6.491770 5.764552 -0.572823 42.427606 0.60454437E+03 0.14984625E+05 9.735540 7.687042 -0.006347 2.058038 0.991718 27.942219 74.893663 0.674166 0.366540 -1.131637 -0.020196 0.001352 0.010120 0.022630 0.014003 -0.000749 -0.017090 0.084816 0.097358 -0.063807 0.027047 0.036760 11.449193 17.507544 2.790183 -0.821573 10.041579 0.527459 6.798455 0.047622 81 O 3.800923 9.742305 4.654106 -0.577279 41.215740 0.57464994E+03 0.14087108E+05 9.565444 7.484219 0.079195 2.070855 0.994528 28.350437 75.972033 0.683544 0.365528 -1.130578 0.030374 -0.005060 -0.011577 0.032897 0.021704 0.000291 -0.016345 0.097651 0.099411 -0.072442 0.033081 0.039362 11.348555 17.361730 4.420515 -0.818222 10.234799 0.245191 6.449134 0.045633 82 O 5.945913 9.183713 4.331376 -0.579644 41.236426 0.57997909E+03 0.14247413E+05 9.568105 7.523527 0.103932 2.077813 0.994843 28.338206 75.962963 0.681272 0.365984 -1.130478 -0.028924 0.015276 -0.004533 0.033023 -0.045532 0.004324 -0.016429 0.035786 0.095468 -0.066123 0.020320 0.045802 11.350454 13.982260 -5.473813 -0.332950 13.372386 1.554449 6.696717 0.043439 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 9.967384 The total net atomic charge of the unit cell is -0.000003 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= 68990 The rms potential error without charges in kcal/mol is= 3.49797 The rms potential error with partial charges in kcal/mol is= 0.61102 The RRMSE value at monopole order= 0.17468 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.62079 The RRMSE value at monopole order with cloud penetration is= 0.17747 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.43867 The RRMSE value at dipole order= 0.12541 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.44015 The RRMSE value at dipole order with cloud penetration= 0.12583 ****************************************************** 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.