160 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.237000 0.000000 0.000000 }, { 0.000000 11.257900 0.000000 }, { -2.808013 0.000000 22.011413 }] Eu 4.209258 7.706258 15.977644 1.194011 Eu 6.357248 6.639347 9.595215 1.467121 Eu 6.934222 2.077308 17.039475 1.194008 Eu 7.594245 1.010397 1.410491 1.467124 Eu 3.219729 3.551642 6.033769 1.194012 Eu 1.071739 4.618553 12.416198 1.467133 Eu 0.494765 9.180592 4.971938 1.194013 Eu -0.165258 10.247503 20.600922 1.467131 H -0.648628 6.968640 14.593567 0.311607 H -0.264577 10.855993 14.624383 0.328436 H -2.070274 6.491305 17.400022 0.191130 H -0.959177 7.523655 17.003817 0.169247 H 7.858937 8.028008 17.437441 0.198106 H 1.212067 8.682092 12.839257 0.195596 H 1.162772 10.240186 12.671970 0.180606 H 2.522197 9.528687 12.993337 0.204318 H 1.555109 1.339690 18.423553 0.311607 H 1.171058 5.227043 18.392737 0.328435 H 2.976755 0.862355 15.617098 0.191130 H 1.865657 1.894705 16.013303 0.169247 H 3.284543 2.399058 15.579678 0.198106 H -0.305586 3.053142 20.177862 0.195596 H -0.256292 4.611236 20.345149 0.180605 H -1.615717 3.899737 20.023782 0.204316 H 8.077615 4.289260 7.417846 0.311608 H 7.693564 0.401907 7.387030 0.328434 H 9.499261 4.766595 4.611391 0.191130 H 8.388164 3.734245 5.007596 0.169248 H -0.429950 3.229892 4.573972 0.198106 H 6.216920 2.575808 9.172156 0.195595 H 6.266215 1.017714 9.339443 0.180602 H 4.906790 1.729213 9.018076 0.204315 H 5.873878 9.918210 3.587860 0.311609 H 6.257929 6.030857 3.618676 0.328434 H 4.452232 10.395545 6.394315 0.191130 H 5.563330 9.363195 5.998110 0.169248 H 4.144444 8.858842 6.431735 0.198105 H 7.734573 8.204758 1.833551 0.195595 H 7.685279 6.646664 1.666264 0.180601 H 9.044704 7.358163 1.987631 0.204315 C 6.712060 7.293993 13.732700 0.014515 C 8.020324 7.078968 13.347721 0.018692 C 7.883624 7.280484 15.558767 0.458514 C 5.447770 7.328893 12.946453 0.613832 C -1.468411 6.916854 12.080304 0.620728 C -1.900401 7.335648 16.975202 -0.575028 C 0.363356 10.393293 16.474882 -0.007961 C 1.419699 9.571467 16.772697 -0.018662 C 1.309133 9.663781 14.606113 0.454502 C -0.585647 0.016887 17.245502 0.578203 C 1.983462 9.116647 18.066968 0.587494 C 1.574788 9.516303 13.149618 -0.570276 C 5.618601 5.087445 17.280720 0.479679 C 5.189968 4.579714 15.882115 0.468420 C 4.431420 1.665043 19.284419 0.014513 C 3.123157 1.450018 19.669399 0.018691 C 3.259856 1.651534 17.458352 0.458513 C 5.695710 1.699943 20.070667 0.613830 C 2.374891 1.287904 20.936816 0.620729 C 2.806882 1.706698 16.041918 -0.575028 C 0.543124 4.764343 16.542237 -0.007962 C -0.513218 3.942517 16.244423 -0.018663 C -0.402653 4.034831 18.411006 0.454502 C 1.492128 5.645837 15.771618 0.578206 C -1.076982 3.487697 14.950152 0.587501 C -0.668307 3.887353 19.867501 -0.570274 C 5.524880 10.716395 15.736399 0.479681 C 5.953513 10.208664 17.135005 0.468420 C 0.716927 3.963907 8.278713 0.014516 C -0.591337 4.178932 8.663692 0.018694 C -0.454637 3.977416 6.452646 0.458513 C 1.981217 3.929007 9.064960 0.613827 C 8.897398 4.341046 9.931109 0.620725 C 9.329388 3.922252 5.036211 -0.575031 C 7.065631 0.864607 5.536531 -0.007967 C 6.009288 1.686433 5.238716 -0.018664 C 6.119854 1.594119 7.405300 0.454497 C 8.014634 -0.016887 4.765911 0.578206 C 5.445525 2.141253 3.944445 0.587495 C 5.854199 1.741597 8.861795 -0.570273 C 1.810386 6.170455 4.730693 0.479681 C 2.239019 6.678186 6.129298 0.468421 C 2.997567 9.592857 2.726994 0.014517 C 4.305830 9.807882 2.342014 0.018696 C 4.169131 9.606366 4.553061 0.458513 C 1.733277 9.557957 1.940746 0.613825 C 5.054096 9.969996 1.074597 0.620722 C 4.622105 9.551202 5.969495 -0.575029 C 6.885863 6.493557 5.469176 -0.007967 C 7.942205 7.315383 5.766990 -0.018663 C 7.831640 7.223069 3.600407 0.454498 C 5.936859 5.612063 6.239795 0.578205 C 8.505969 7.770203 7.061261 0.587487 C 8.097294 7.370547 2.143912 -0.570273 C 1.904107 0.541505 6.275014 0.479681 C 1.475474 1.049236 4.876408 0.468420 N 6.641145 7.422333 15.107093 -0.418741 N -1.498836 7.078968 14.525552 -0.330361 N 2.016021 9.123402 15.604991 -0.402202 N 0.311133 10.423690 15.094767 -0.333669 N 4.502335 1.793383 17.910026 -0.418741 N 2.405316 1.450018 18.491568 -0.330361 N -1.109540 3.494452 17.412128 -0.402201 N 0.595347 4.794740 17.922353 -0.333668 N 0.787842 3.835567 6.904320 -0.418741 N 8.927823 4.178932 7.485861 -0.330362 N 5.412966 2.134498 6.406422 -0.402201 N 7.117854 0.834210 6.916646 -0.333664 N 2.926652 9.464517 4.101387 -0.418741 N 5.023671 9.807882 3.519845 -0.330364 N 8.538527 7.763448 4.599285 -0.402201 N 6.833640 6.463160 4.089060 -0.333665 O 4.387599 7.603586 13.569376 -0.480218 O 5.465725 7.062081 11.722398 -0.613279 O 8.220739 7.181414 10.990299 -0.547806 O -0.265821 6.571236 12.202687 -0.601512 O -1.394543 0.643952 16.540696 -0.530355 O -0.465054 0.127214 18.490908 -0.596500 O 1.403241 9.372202 19.132540 -0.566364 O 3.070767 8.471570 18.009738 -0.447888 O 6.336420 4.321908 17.953169 -0.446480 O 5.213092 6.224493 17.626740 -0.401267 O 4.549831 5.374521 15.154418 -0.433348 O 5.494556 3.399886 15.588923 -0.412843 O 6.755881 1.974636 19.447744 -0.480211 O 5.677756 1.433131 21.294721 -0.613279 O 5.730754 1.552464 0.015408 -0.547807 O 1.172301 0.942286 20.814432 -0.601511 O 2.301024 6.272902 16.476423 -0.530357 O 1.371535 5.756164 14.526212 -0.596503 O -0.496760 3.743252 13.884579 -0.566370 O 8.072714 2.842620 15.007381 -0.447897 O 4.807060 9.950858 15.063951 -0.446478 O 5.930388 0.595543 15.390380 -0.401271 O 6.593649 11.003471 17.862702 -0.433343 O 5.648924 9.028836 17.428197 -0.412849 O 3.041388 3.654314 8.442037 -0.480214 O 1.963262 4.195819 10.289015 -0.613277 O -0.791752 4.076486 11.021114 -0.547803 O 7.694808 4.686664 9.808726 -0.601510 O 8.823530 10.613948 5.470717 -0.530360 O 7.894041 11.130686 3.520505 -0.596500 O 6.025746 1.885698 2.878873 -0.566361 O 4.358220 2.786330 4.001675 -0.447894 O 1.092567 6.935992 4.058244 -0.446482 O 2.215895 5.033407 4.384673 -0.401265 O 2.879156 5.883379 6.856995 -0.433349 O 1.934431 7.858014 6.422490 -0.412840 O 0.673106 9.283264 2.563669 -0.480214 O 1.751231 9.824769 0.716692 -0.613276 O 4.506246 9.705436 -0.015408 -0.547801 O 6.256686 10.315614 1.196981 -0.601507 O 5.127963 4.984998 5.534990 -0.530360 O 6.057452 5.501736 7.485201 -0.596498 O 7.925747 7.514648 8.126834 -0.566358 O -0.643727 8.415280 7.004032 -0.447882 O 2.621927 1.307042 6.947462 -0.446483 O 1.498599 10.662357 6.621033 -0.401264 O 0.835338 0.254429 4.148711 -0.433350 O 1.780063 2.229064 4.583216 -0.412838 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 Eu 4.209258 7.706258 15.977644 1.194011 213.853519 0.49754176E+04 0.19678572E+06 27.572625 22.261386 0.625724 1.841520 0.999552 100.390029 279.726350 0.414606 0.373513 -1.195543 -0.032657 -0.021569 0.015222 0.041993 0.053926 0.055383 0.000638 -0.069641 0.421676 -0.142870 -0.010398 0.153269 34.361873 42.268122 -2.170371 -6.452006 41.488628 3.889633 19.328870 0.052137 2 Eu 6.357248 6.639347 9.595215 1.467121 203.877472 0.47077221E+04 0.18138260E+06 24.044867 19.629519 0.437324 1.858951 0.998771 89.558863 236.540732 0.517942 0.306930 -1.271324 0.015987 -0.012537 0.011618 0.023404 0.018209 0.033811 -0.075436 -0.110573 -0.725374 -0.259084 0.068502 0.190582 28.212208 22.107891 -1.467205 -1.827130 17.047939 3.077567 45.480794 0.001981 3 Eu 6.934222 2.077308 17.039475 1.194008 213.853637 0.49754216E+04 0.19678595E+06 27.572647 22.261405 0.625729 1.841520 0.999552 100.390172 279.726923 0.414606 0.373514 -1.195542 0.032651 -0.021572 -0.015213 0.041987 -0.053929 0.055386 -0.000635 -0.069640 0.421681 -0.142875 -0.010396 0.153271 34.361898 42.268169 2.170394 -6.452007 41.488652 -3.889623 19.328874 0.052134 4 Eu 7.594245 1.010397 1.410491 1.467124 203.877245 0.47077141E+04 0.18138221E+06 24.044848 19.629501 0.437324 1.858952 0.998771 89.558808 236.540512 0.517943 0.306930 -1.271324 -0.015987 -0.012535 -0.011621 0.023404 -0.018209 0.033812 0.075435 -0.110573 -0.725373 -0.259083 0.068502 0.190582 28.212189 22.107865 1.467208 -1.827135 17.047925 -3.077574 45.480775 0.001979 5 Eu 3.219729 3.551642 6.033769 1.194012 213.853432 0.49754233E+04 0.19678596E+06 27.572597 22.261384 0.625708 1.841516 0.999552 100.389800 279.725501 0.414607 0.373513 -1.195543 0.032657 0.021568 -0.015218 0.041992 0.053925 0.055381 0.000639 -0.069648 0.421678 -0.142871 -0.010397 0.153268 34.361795 42.268059 -2.170394 -6.452032 41.488450 3.889629 19.328877 0.052147 6 Eu 1.071739 4.618553 12.416198 1.467133 203.876858 0.47077020E+04 0.18138162E+06 24.044808 19.629467 0.437329 1.858953 0.998771 89.558774 236.540290 0.517944 0.306930 -1.271324 -0.015990 0.012537 -0.011616 0.023405 0.018210 0.033812 -0.075435 -0.110573 -0.725378 -0.259085 0.068502 0.190583 28.212142 22.107834 -1.467205 -1.827114 17.047898 3.077576 45.480694 0.001978 7 Eu 0.494765 9.180592 4.971938 1.194013 213.853254 0.49754191E+04 0.19678574E+06 27.572580 22.261372 0.625699 1.841515 0.999552 100.389674 279.725049 0.414607 0.373513 -1.195543 -0.032657 0.021564 0.015220 0.041990 -0.053923 0.055377 -0.000641 -0.069647 0.421676 -0.142868 -0.010398 0.153266 34.361772 42.268030 2.170403 -6.452030 41.488418 -3.889628 19.328867 0.052142 8 Eu -0.165258 10.247503 20.600922 1.467131 203.877177 0.47077109E+04 0.18138205E+06 24.044839 19.629488 0.437332 1.858954 0.998771 89.558817 236.540484 0.517943 0.306930 -1.271324 0.015988 0.012539 0.011614 0.023404 -0.018210 0.033812 0.075435 -0.110573 -0.725371 -0.259083 0.068501 0.190582 28.212183 22.107863 1.467210 -1.827131 17.047917 -3.077583 45.480769 0.001963 9 H -0.648628 6.968640 14.593567 0.311607 0.506659 0.31211422E+01 0.25113181E+02 1.209717 1.161815 -1.194264 2.425196 0.999829 2.770026 7.906011 0.469382 1.621778 -0.644304 0.029817 -0.000697 0.003693 0.030052 0.003683 0.006664 0.001006 0.020090 0.022120 -0.014387 0.000454 0.013933 1.230196 1.577540 -0.085745 0.064044 1.043991 -0.007433 1.069057 -0.000129 10 H -0.264577 10.855993 14.624383 0.328436 0.567544 0.35372587E+01 0.28409098E+02 1.164892 1.130930 -1.122453 2.487733 0.999842 2.262939 5.791042 0.562444 1.355927 -0.696491 -0.026618 0.018634 -0.023604 0.040161 -0.008766 0.011241 -0.006306 0.007290 0.034734 -0.015337 -0.005762 0.021099 1.166803 1.231301 -0.189928 0.152879 1.142474 -0.096207 1.126633 0.000221 11 H -2.070274 6.491305 17.400022 0.191130 0.894479 0.65614714E+01 0.62016465E+02 1.615906 1.559173 -1.129248 2.382295 0.996683 3.304266 9.427113 0.466425 1.389373 -0.686496 -0.006687 -0.011643 0.008943 0.016132 0.002536 0.001130 -0.000952 -0.007126 0.010236 -0.006272 0.002408 0.003865 1.637315 1.383052 0.113844 -0.046642 2.092401 -0.359794 1.436493 0.001211 12 H -0.959177 7.523655 17.003817 0.169247 0.897797 0.65519498E+01 0.61895114E+02 1.610967 1.550589 -1.076428 2.386964 0.997483 3.419528 9.748918 0.471158 1.376112 -0.688243 0.012168 0.002093 -0.000137 0.012348 -0.000606 -0.002764 -0.000225 0.017850 0.022369 -0.012679 0.003365 0.009314 1.635364 2.170077 0.204102 0.086734 1.428316 0.028184 1.307700 0.000009 13 H 7.858937 8.028008 17.437441 0.198106 0.883564 0.63100160E+01 0.58807409E+02 1.581283 1.512630 -0.983276 2.451400 0.999097 3.156470 8.818055 0.483324 1.359773 -0.693167 -0.011112 0.009950 0.007094 0.016517 -0.001847 0.001448 0.001157 -0.008777 0.016316 -0.007689 0.001856 0.005833 1.610291 1.550483 -0.348826 -0.182034 1.839564 0.322926 1.440824 0.001264 14 H 1.212067 8.682092 12.839257 0.195596 0.879465 0.61323765E+01 0.56480709E+02 1.542275 1.463762 -0.955589 2.459255 0.999515 3.114007 8.517167 0.507565 1.310217 -0.702908 -0.001144 -0.012409 -0.005782 0.013738 0.000885 -0.000285 -0.000793 -0.004181 0.007462 -0.003516 0.000649 0.002867 1.576557 1.431068 0.345588 0.127303 1.891281 0.292637 1.407321 0.000275 15 H 1.162772 10.240186 12.671970 0.180606 0.828402 0.56499518E+01 0.49286226E+02 1.296309 1.260686 -0.753408 2.541919 0.999980 2.713325 6.466705 0.665618 1.054873 -0.767589 -0.002887 0.005571 -0.005634 0.008433 -0.004644 -0.002910 0.000374 -0.001515 0.010736 -0.006885 0.001252 0.005633 1.298671 1.168714 -0.171425 0.118390 1.412238 -0.228403 1.315063 -0.000024 16 H 2.522197 9.528687 12.993337 0.204318 0.942909 0.66715916E+01 0.62054906E+02 1.554139 1.480734 -1.034351 2.430739 0.998982 2.972583 7.876328 0.534323 1.232412 -0.721805 0.015865 -0.000641 -0.001032 0.015912 0.003747 0.000152 -0.001513 0.011978 0.013638 -0.009497 0.004475 0.005022 1.581794 2.120638 -0.010062 -0.159479 1.275241 0.014871 1.349505 0.000558 17 H 1.555109 1.339690 18.423553 0.311607 0.506659 0.31211438E+01 0.25113196E+02 1.209717 1.161815 -1.194264 2.425196 0.999829 2.770028 7.906016 0.469382 1.621777 -0.644304 -0.029817 -0.000697 -0.003693 0.030052 -0.003683 0.006664 -0.001006 0.020090 0.022120 -0.014387 0.000454 0.013933 1.230196 1.577540 0.085745 0.064044 1.043990 0.007433 1.069058 -0.000130 18 H 1.171058 5.227043 18.392737 0.328435 0.567545 0.35372650E+01 0.28409157E+02 1.164892 1.130931 -1.122454 2.487733 0.999842 2.262940 5.791042 0.562444 1.355925 -0.696491 0.026618 0.018634 0.023604 0.040161 0.008766 0.011241 0.006306 0.007290 0.034734 -0.015337 -0.005762 0.021099 1.166803 1.231302 0.189928 0.152879 1.142474 0.096207 1.126634 0.000220 19 H 2.976755 0.862355 15.617098 0.191130 0.894480 0.65614824E+01 0.62016595E+02 1.615907 1.559175 -1.129249 2.382295 0.996683 3.304269 9.427124 0.466425 1.389373 -0.686496 0.006687 -0.011643 -0.008943 0.016132 -0.002536 0.001130 0.000952 -0.007126 0.010236 -0.006272 0.002408 0.003865 1.637316 1.383053 -0.113844 -0.046642 2.092402 0.359794 1.436494 0.001211 20 H 1.865657 1.894705 16.013303 0.169247 0.897795 0.65519386E+01 0.61894972E+02 1.610964 1.550587 -1.076424 2.386966 0.997483 3.419523 9.748896 0.471158 1.376111 -0.688243 -0.012168 0.002093 0.000137 0.012348 0.000606 -0.002764 0.000225 0.017850 0.022369 -0.012679 0.003365 0.009314 1.635362 2.170073 -0.204101 0.086734 1.428314 -0.028184 1.307698 0.000009 21 H 3.284543 2.399058 15.579678 0.198106 0.883564 0.63100103E+01 0.58807335E+02 1.581281 1.512629 -0.983275 2.451401 0.999097 3.156468 8.818044 0.483324 1.359771 -0.693167 0.011112 0.009950 -0.007094 0.016517 0.001847 0.001448 -0.001158 -0.008777 0.016316 -0.007689 0.001856 0.005833 1.610289 1.550481 0.348824 -0.182034 1.839562 -0.322926 1.440824 0.001264 22 H -0.305586 3.053142 20.177862 0.195596 0.879464 0.61323701E+01 0.56480624E+02 1.542273 1.463760 -0.955588 2.459256 0.999515 3.114004 8.517151 0.507566 1.310215 -0.702908 0.001144 -0.012409 0.005782 0.013738 -0.000885 -0.000285 0.000793 -0.004181 0.007462 -0.003516 0.000649 0.002867 1.576555 1.431066 -0.345588 0.127303 1.891278 -0.292637 1.407319 0.000274 23 H -0.256292 4.611236 20.345149 0.180605 0.828404 0.56499691E+01 0.49286396E+02 1.296309 1.260685 -0.753413 2.541915 0.999980 2.713331 6.466712 0.665620 1.054869 -0.767590 0.002887 0.005571 0.005634 0.008433 0.004644 -0.002910 -0.000374 -0.001515 0.010736 -0.006886 0.001253 0.005633 1.298671 1.168713 0.171425 0.118390 1.412238 0.228403 1.315062 -0.000025 24 H -1.615717 3.899737 20.023782 0.204316 0.942910 0.66715988E+01 0.62054947E+02 1.554135 1.480731 -1.034354 2.430736 0.998982 2.972583 7.876308 0.534325 1.232406 -0.721807 -0.015865 -0.000641 0.001032 0.015911 -0.003747 0.000152 0.001514 0.011978 0.013639 -0.009497 0.004475 0.005022 1.581791 2.120633 0.010063 -0.159479 1.275238 -0.014871 1.349502 0.000556 25 H 8.077615 4.289260 7.417846 0.311608 0.506659 0.31211424E+01 0.25113175E+02 1.209715 1.161813 -1.194260 2.425198 0.999829 2.770022 7.905990 0.469383 1.621774 -0.644304 -0.029816 0.000697 -0.003693 0.030052 0.003683 0.006664 0.001006 0.020090 0.022120 -0.014387 0.000454 0.013933 1.230194 1.577538 -0.085745 0.064044 1.043989 -0.007433 1.069056 -0.000128 26 H 7.693564 0.401907 7.387030 0.328434 0.567547 0.35372765E+01 0.28409283E+02 1.164896 1.130935 -1.122455 2.487732 0.999842 2.262943 5.791060 0.562442 1.355930 -0.696490 0.026618 -0.018634 0.023604 0.040161 -0.008767 0.011241 -0.006306 0.007290 0.034734 -0.015337 -0.005762 0.021099 1.166807 1.231306 -0.189929 0.152881 1.142478 -0.096208 1.126638 0.000223 27 H 9.499261 4.766595 4.611391 0.191130 0.894474 0.65614215E+01 0.62015859E+02 1.615898 1.559167 -1.129242 2.382299 0.996683 3.304251 9.427052 0.466426 1.389371 -0.686497 0.006687 0.011643 -0.008943 0.016132 0.002535 0.001129 -0.000952 -0.007126 0.010236 -0.006272 0.002408 0.003865 1.637307 1.383046 0.113844 -0.046642 2.092389 -0.359791 1.436487 0.001213 28 H 8.388164 3.734245 5.007596 0.169248 0.897792 0.65519111E+01 0.61894650E+02 1.610961 1.550584 -1.076419 2.386969 0.997483 3.419516 9.748873 0.471159 1.376112 -0.688243 -0.012168 -0.002093 0.000137 0.012348 -0.000606 -0.002764 -0.000225 0.017850 0.022369 -0.012679 0.003365 0.009314 1.635358 2.170068 0.204100 0.086733 1.428312 0.028183 1.307696 0.000011 29 H -0.429950 3.229892 4.573972 0.198106 0.883560 0.63099700E+01 0.58806839E+02 1.581274 1.512622 -0.983272 2.451402 0.999097 3.156454 8.817983 0.483327 1.359768 -0.693168 0.011112 -0.009950 -0.007094 0.016517 -0.001847 0.001448 0.001158 -0.008777 0.016316 -0.007689 0.001856 0.005833 1.610281 1.550474 -0.348822 -0.182033 1.839552 0.322923 1.440817 0.001267 30 H 6.216920 2.575808 9.172156 0.195595 0.879466 0.61323893E+01 0.56480878E+02 1.542279 1.463765 -0.955588 2.459255 0.999515 3.114012 8.517195 0.507563 1.310221 -0.702907 0.001144 0.012409 0.005783 0.013738 0.000885 -0.000285 -0.000793 -0.004181 0.007462 -0.003516 0.000649 0.002867 1.576561 1.431072 0.345590 0.127304 1.891288 0.292639 1.407324 0.000275 31 H 6.266215 1.017714 9.339443 0.180602 0.828414 0.56500604E+01 0.49287449E+02 1.296327 1.260702 -0.753423 2.541911 0.999980 2.713345 6.466787 0.665610 1.054880 -0.767587 0.002887 -0.005571 0.005634 0.008433 -0.004644 -0.002910 0.000374 -0.001515 0.010736 -0.006885 0.001252 0.005633 1.298689 1.168728 -0.171429 0.118393 1.412258 -0.228408 1.315081 -0.000023 32 H 4.906790 1.729213 9.018076 0.204315 0.942915 0.66716497E+01 0.62055594E+02 1.554148 1.480742 -1.034355 2.430736 0.998982 2.972595 7.876374 0.534320 1.232414 -0.721805 -0.015865 0.000641 0.001032 0.015912 0.003747 0.000152 -0.001513 0.011978 0.013637 -0.009497 0.004475 0.005022 1.581804 2.120652 -0.010063 -0.159481 1.275247 0.014871 1.349511 0.000559 33 H 5.873878 9.918210 3.587860 0.311609 0.506657 0.31211279E+01 0.25113032E+02 1.209713 1.161811 -1.194259 2.425199 0.999829 2.770017 7.905975 0.469383 1.621775 -0.644304 0.029816 0.000697 0.003693 0.030052 -0.003683 0.006664 -0.001006 0.020090 0.022120 -0.014387 0.000454 0.013933 1.230192 1.577534 0.085745 0.064043 1.043987 0.007433 1.069054 -0.000128 34 H 6.257929 6.030857 3.618676 0.328434 0.567547 0.35372793E+01 0.28409309E+02 1.164897 1.130935 -1.122455 2.487732 0.999842 2.262943 5.791059 0.562442 1.355929 -0.696490 -0.026617 -0.018634 -0.023604 0.040161 0.008767 0.011241 0.006306 0.007290 0.034734 -0.015337 -0.005762 0.021099 1.166807 1.231306 0.189929 0.152881 1.142478 0.096208 1.126638 0.000223 35 H 4.452232 10.395545 6.394315 0.191130 0.894475 0.65614333E+01 0.62015997E+02 1.615899 1.559168 -1.129243 2.382298 0.996683 3.304254 9.427062 0.466426 1.389371 -0.686497 -0.006686 0.011643 0.008943 0.016132 -0.002535 0.001129 0.000952 -0.007126 0.010236 -0.006272 0.002408 0.003865 1.637309 1.383047 -0.113844 -0.046642 2.092391 0.359792 1.436488 0.001213 36 H 5.563330 9.363195 5.998110 0.169248 0.897794 0.65519261E+01 0.61894827E+02 1.610963 1.550585 -1.076420 2.386968 0.997483 3.419519 9.748884 0.471158 1.376112 -0.688243 0.012168 -0.002093 -0.000137 0.012348 0.000606 -0.002764 0.000225 0.017850 0.022369 -0.012679 0.003365 0.009314 1.635360 2.170071 -0.204101 0.086734 1.428313 -0.028184 1.307697 0.000011 37 H 4.144444 8.858842 6.431735 0.198105 0.883561 0.63099798E+01 0.58806951E+02 1.581275 1.512623 -0.983272 2.451402 0.999097 3.156456 8.817989 0.483327 1.359768 -0.693168 -0.011112 -0.009950 0.007094 0.016517 0.001847 0.001448 -0.001158 -0.008777 0.016316 -0.007689 0.001856 0.005833 1.610282 1.550475 0.348822 -0.182033 1.839554 -0.322924 1.440819 0.001267 38 H 7.734573 8.204758 1.833551 0.195595 0.879468 0.61324060E+01 0.56481052E+02 1.542279 1.463765 -0.955593 2.459253 0.999515 3.114014 8.517193 0.507564 1.310217 -0.702908 -0.001144 0.012409 -0.005783 0.013738 -0.000885 -0.000285 0.000793 -0.004181 0.007462 -0.003516 0.000649 0.002867 1.576561 1.431072 -0.345590 0.127304 1.891287 -0.292639 1.407325 0.000275 39 H 7.685279 6.646664 1.666264 0.180601 0.828411 0.56500329E+01 0.49287117E+02 1.296320 1.260696 -0.753425 2.541910 0.999980 2.713342 6.466760 0.665614 1.054875 -0.767588 -0.002887 -0.005571 -0.005633 0.008433 0.004644 -0.002910 -0.000374 -0.001515 0.010736 -0.006885 0.001252 0.005633 1.298682 1.168722 0.171427 0.118392 1.412251 0.228406 1.315074 -0.000024 40 H 9.044704 7.358163 1.987631 0.204315 0.942911 0.66716078E+01 0.62055064E+02 1.554138 1.480734 -1.034353 2.430736 0.998982 2.972585 7.876321 0.534324 1.232408 -0.721806 0.015865 0.000641 -0.001032 0.015912 -0.003747 0.000152 0.001513 0.011978 0.013637 -0.009497 0.004475 0.005022 1.581794 2.120637 0.010063 -0.159479 1.275240 -0.014871 1.349504 0.000558 41 C 6.712060 7.293993 13.732700 0.014515 35.149240 0.43309558E+03 0.10138926E+05 9.312690 6.947263 -0.001958 1.994042 0.999348 27.643032 78.452753 0.626070 0.417903 -1.066761 0.001955 -0.000817 0.082000 0.082028 0.002989 -0.009850 0.004013 -0.084733 0.043452 -0.051234 0.015342 0.035893 10.699863 15.970800 -1.236947 1.859401 4.901781 0.514661 11.227006 0.022493 42 C 8.020324 7.078968 13.347721 0.018692 35.976555 0.42091386E+03 0.97538946E+04 9.430965 6.815067 0.258667 2.084643 0.999410 26.927094 75.278303 0.638768 0.413788 -1.072673 0.032398 -0.007645 0.087416 0.093539 0.004548 0.055008 -0.011092 -0.002563 0.058777 -0.055151 -0.006744 0.061895 11.295001 12.228598 -1.496008 -3.931816 5.014095 1.619904 16.642310 0.031837 43 C 7.883624 7.280484 15.558767 0.458514 22.703241 0.28918663E+03 0.61784339E+04 7.393511 5.980760 0.130956 2.105432 0.999347 22.599042 63.211008 0.618073 0.463838 -1.029440 0.009229 -0.000770 0.015380 0.017953 0.003074 -0.006665 0.009415 -0.031074 0.101870 -0.033689 -0.003092 0.036781 8.117277 8.617400 -0.513360 1.443216 4.218122 0.694965 11.516309 0.022964 44 C 5.447770 7.328893 12.946453 0.613832 25.186187 0.25242576E+03 0.52498480E+04 7.937687 5.695929 -0.341965 1.950709 0.998444 22.359469 63.148312 0.611035 0.481977 -1.012423 -0.053954 -0.006599 -0.042926 0.069262 0.020858 -0.011522 -0.031101 -0.165249 -0.118713 -0.068007 -0.043891 0.111898 9.308532 10.848722 -1.122445 -0.410304 4.723666 1.499380 12.353208 -0.005022 45 C -1.468411 6.916854 12.080304 0.620728 23.557039 0.24581852E+03 0.50812662E+04 7.616110 5.618533 -0.190359 2.002841 0.998944 22.198833 62.608664 0.615299 0.481573 -1.012113 0.048406 -0.007545 -0.065480 0.081778 0.052542 0.005935 0.008236 -0.122765 -0.129713 -0.059645 -0.043427 0.103072 8.882143 8.465529 -1.461032 -0.259240 4.650504 0.248966 13.530397 -0.003683 46 C -1.900401 7.335648 16.975202 -0.575028 26.858212 0.45049091E+03 0.10676783E+05 7.516016 6.776049 0.154501 2.016816 0.996751 32.218618 92.746951 0.676166 0.382207 -1.088155 -0.025426 -0.003136 -0.021493 0.033440 0.002705 0.009276 -0.001805 0.049644 0.126105 -0.046048 0.001866 0.044182 7.801013 7.472873 0.039877 1.089833 7.621406 0.349333 8.308758 0.002440 47 C 0.363356 10.393293 16.474882 -0.007961 36.729064 0.46149034E+03 0.10942544E+05 9.565583 7.142762 0.232471 2.065224 0.999669 27.773836 78.529247 0.623088 0.414573 -1.072218 0.004775 -0.000231 -0.097971 0.098087 -0.003432 0.022622 -0.002942 0.013144 0.228873 -0.045633 -0.035311 0.080944 11.328159 12.588342 -6.362974 -2.282529 11.250055 2.891544 10.146080 0.013918 48 C 1.419699 9.571467 16.772697 -0.018662 34.901495 0.46460040E+03 0.11090152E+05 9.270943 7.214873 0.031154 1.995422 0.999685 28.549127 82.326099 0.610716 0.420155 -1.063305 0.035254 -0.025637 -0.072657 0.084729 0.007166 -0.019867 0.022185 -0.010717 0.023043 -0.033142 0.002882 0.030261 10.443426 9.998160 -3.856221 1.987294 8.615577 -0.945518 12.716541 0.009361 49 C 1.309133 9.663781 14.606113 0.454502 23.834720 0.29194207E+03 0.62310766E+04 7.553039 5.960030 0.131768 2.102751 0.999111 22.481322 62.162358 0.628939 0.456280 -1.037166 0.001100 0.002971 -0.018773 0.019039 -0.010966 -0.023642 0.018184 0.014256 0.051604 -0.023817 -0.017369 0.041186 8.369228 6.821458 -1.956029 -1.236720 5.894316 1.553661 12.391911 0.009354 50 C -0.585647 0.016887 17.245502 0.578203 22.708137 0.25118389E+03 0.52190582E+04 7.380236 5.629388 0.042253 2.069235 0.999469 22.718760 64.191804 0.623080 0.473110 -1.016846 -0.048806 0.050374 0.044901 0.083281 0.070350 -0.009429 -0.004098 -0.012303 -0.110388 -0.053320 -0.036394 0.089714 8.476732 9.284749 -3.635146 0.227375 7.625632 0.900031 8.519815 -0.003232 51 C 1.983462 9.116647 18.066968 0.587494 23.094685 0.25232213E+03 0.52478521E+04 7.467302 5.678424 -0.132071 2.016980 0.999235 22.478084 63.511855 0.614537 0.479216 -1.013743 0.027737 -0.017060 0.065945 0.073546 0.064339 0.009386 0.019968 -0.084877 -0.116873 -0.057689 -0.042357 0.100046 8.361163 8.213135 -2.594944 -0.827669 6.282680 0.686692 10.587673 -0.005642 52 C 1.574788 9.516303 13.149618 -0.570276 26.979746 0.41418993E+03 0.95606178E+04 7.484233 6.480415 0.431011 2.111203 0.997743 31.059606 86.694277 0.697882 0.380222 -1.095475 0.006617 -0.012142 0.026512 0.029901 -0.018371 0.001590 -0.002690 0.005773 0.139428 -0.041846 -0.004812 0.046658 7.892190 6.929293 0.184213 -0.529449 6.686152 0.907535 10.061124 0.000656 53 C 5.618601 5.087445 17.280720 0.479679 22.940009 0.28130081E+03 0.59705472E+04 7.271956 5.890273 0.164988 2.103869 0.999390 23.127033 64.545646 0.623924 0.462521 -1.029829 0.017519 0.023496 0.084999 0.089910 0.068566 -0.061989 -0.025963 0.097910 -0.062877 -0.074791 -0.050632 0.125423 8.032254 6.486628 -2.890630 1.434722 11.269659 -0.599186 6.340476 0.053705 54 C 5.189968 4.579714 15.882115 0.468420 22.861632 0.28393032E+03 0.60460525E+04 7.281562 5.928653 0.207171 2.117558 0.999399 23.277879 65.272125 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22.703274 0.28918709E+03 0.61784459E+04 7.393515 5.980763 0.130957 2.105432 0.999347 22.599066 63.211079 0.618074 0.463837 -1.029441 -0.009229 -0.000770 -0.015380 0.017953 -0.003074 -0.006665 -0.009415 -0.031072 0.101872 -0.033689 -0.003093 0.036782 8.117281 8.617397 0.513359 1.443220 4.218123 -0.694966 11.516323 0.022962 58 C 5.695710 1.699943 20.070667 0.613830 25.186173 0.25242559E+03 0.52498436E+04 7.937684 5.695926 -0.341971 1.950707 0.998444 22.359469 63.148314 0.611036 0.481977 -1.012423 0.053954 -0.006598 0.042926 0.069262 -0.020858 -0.011521 0.031101 -0.165245 -0.118710 -0.068006 -0.043890 0.111896 9.308528 10.848713 1.122443 -0.410296 4.723664 -1.499380 12.353206 -0.005027 59 C 2.374891 1.287904 20.936816 0.620729 23.557104 0.24581932E+03 0.50812869E+04 7.616123 5.618542 -0.190359 2.002840 0.998944 22.198869 62.608790 0.615299 0.481573 -1.012113 -0.048406 -0.007545 0.065480 0.081778 -0.052542 0.005935 -0.008236 -0.122765 -0.129714 -0.059645 -0.043427 0.103073 8.882158 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-0.791752 4.076486 11.021114 -0.547803 37.510856 0.52407901E+03 0.12539648E+05 8.952363 7.121036 0.211872 2.110365 0.997319 27.820801 73.362327 0.705499 0.362845 -1.134041 -0.071684 0.000239 -0.021788 0.074923 0.004193 0.027997 -0.010864 -0.052464 -0.013430 -0.045177 0.013001 0.032176 10.410992 7.310499 -0.577046 3.588914 5.859106 -0.747621 18.063373 0.128794 140 O 7.694808 4.686664 9.808726 -0.601510 34.858125 0.56067159E+03 0.13621400E+05 8.420807 7.348823 0.330101 2.151343 0.996016 28.118373 74.320482 0.697966 0.361209 -1.137163 0.050061 -0.041414 0.017102 0.067184 -0.000813 0.036975 -0.004364 0.004211 -0.163028 -0.068501 0.024930 0.043570 8.863915 12.147140 -2.492807 0.676705 7.000500 0.399059 7.444105 0.057235 141 O 8.823530 10.613948 5.470717 -0.530360 40.299659 0.58468960E+03 0.14366811E+05 9.460282 7.574047 0.087270 2.081344 0.996597 27.644718 73.687231 0.677500 0.367927 -1.130978 -0.006011 0.004037 -0.025003 0.026031 0.015635 0.020082 -0.031281 0.003497 -0.041977 -0.048424 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0.11742913E+05 8.155922 6.990202 0.218706 2.137698 0.997913 26.396205 69.013942 0.704485 0.368328 -1.130405 -0.011774 0.037901 0.011281 0.041260 -0.024359 -0.015487 -0.042638 0.029771 -0.068787 -0.065139 0.023366 0.041773 9.024956 8.493482 -2.716887 1.589934 11.400373 -3.248235 7.181014 0.179981 148 O 1.934431 7.858014 6.422490 -0.412840 31.128744 0.45660533E+03 0.10553377E+05 7.916816 6.682313 0.148728 2.127073 0.996938 25.853240 66.966434 0.722623 0.366728 -1.131220 0.008387 -0.021304 0.042434 0.048217 -0.009853 -0.031324 0.004635 -0.038088 -0.100474 -0.052904 0.012152 0.040753 8.864413 7.135700 -2.223608 -0.161597 14.238043 -0.315572 5.219494 0.195566 149 O 0.673106 9.283264 2.563669 -0.480214 38.053307 0.53633982E+03 0.12894601E+05 9.086637 7.260638 0.114771 2.110241 0.994593 26.743899 70.462527 0.691190 0.368588 -1.130720 0.024445 0.007038 -0.009796 0.027259 0.006798 -0.072183 -0.011280 -0.060837 -0.033750 -0.090574 0.029436 0.061138 10.532040 14.444695 2.463928 -4.548303 7.059003 -1.609448 10.092422 0.141254 150 O 1.751231 9.824769 0.716692 -0.613276 39.215531 0.50885098E+03 0.12017497E+05 8.970011 6.812655 0.636561 2.226059 0.999409 28.088991 72.236994 0.758244 0.342037 -1.157455 -0.016634 -0.009991 0.091412 0.093449 -0.003400 -0.025376 -0.002977 -0.105362 0.055067 -0.069361 0.025508 0.043853 10.631141 6.907380 0.465527 -1.621286 5.676740 -2.677270 19.309303 0.120325 151 O 4.506246 9.705436 -0.015408 -0.547801 37.510808 0.52407810E+03 0.12539624E+05 8.952369 7.121041 0.211864 2.110363 0.997319 27.820738 73.362214 0.705497 0.362846 -1.134040 0.071685 0.000240 0.021787 0.074923 -0.004189 0.027992 0.010863 -0.052456 -0.013434 -0.045169 0.012997 0.032172 10.411000 7.310504 0.577046 3.588917 5.859109 0.747623 18.063387 0.128792 152 O 6.256686 10.315614 1.196981 -0.601507 34.858067 0.56067035E+03 0.13621362E+05 8.420802 7.348818 0.330102 2.151344 0.996016 28.118333 74.320371 0.697966 0.361209 -1.137163 -0.050062 -0.041414 -0.017101 0.067184 0.000814 0.036976 0.004365 0.004212 -0.163018 -0.068499 0.024928 0.043571 8.863909 12.147130 2.492805 0.676711 7.000495 -0.399056 7.444102 0.057237 153 O 5.127963 4.984998 5.534990 -0.530360 40.299668 0.58468947E+03 0.14366807E+05 9.460281 7.574044 0.087272 2.081344 0.996597 27.644726 73.687245 0.677500 0.367927 -1.130978 0.006011 0.004037 0.025004 0.026031 -0.015635 0.020082 0.031282 0.003497 -0.041980 -0.048425 0.020027 0.028398 11.121827 14.754213 5.641006 2.216759 11.716847 1.779784 6.894421 0.073695 154 O 6.057452 5.501736 7.485201 -0.596498 39.696484 0.64045949E+03 0.16054046E+05 9.172474 7.862234 0.382660 2.159249 0.995938 28.537891 76.120366 0.675121 0.361936 -1.138860 -0.016539 -0.039121 -0.066380 0.078805 -0.039836 0.014708 -0.003632 0.022388 0.066833 -0.053009 0.012136 0.040874 9.875031 8.190005 0.378975 1.923361 6.909041 -0.233182 14.526048 0.099682 155 O 7.925747 7.514648 8.126834 -0.566358 39.217956 0.54645082E+03 0.13185854E+05 9.121712 7.226693 0.328416 2.143335 0.997940 27.905691 73.415680 0.708255 0.358393 -1.139827 0.087186 0.013103 -0.037395 0.095768 -0.019132 -0.022150 -0.017396 -0.007641 -0.007156 -0.039617 0.018795 0.020822 10.413186 7.755692 1.406496 -3.960962 7.106915 -3.149404 16.376950 0.134782 156 O -0.643727 8.415280 7.004032 -0.447882 32.786910 0.47414331E+03 0.11060484E+05 8.196899 6.798968 0.244927 2.152124 0.996952 26.271399 68.324606 0.718181 0.365601 -1.132294 -0.016943 -0.006789 0.015271 0.023798 0.010336 -0.030573 -0.029353 0.016316 -0.141063 -0.065233 0.011724 0.053509 9.133178 12.285742 3.888173 -1.457111 8.738763 -1.369582 6.375030 0.180590 157 O 2.621927 1.307042 6.947462 -0.446483 32.037968 0.47877430E+03 0.11192665E+05 8.034576 6.828826 0.314447 2.167089 0.997898 26.410884 68.701064 0.717317 0.365252 -1.132870 -0.023179 -0.032316 0.024925 0.046934 0.015621 -0.008629 0.039275 0.021348 -0.044386 -0.052716 0.018952 0.033764 8.895740 8.431089 3.128255 1.847453 11.413097 3.106292 6.843035 0.167740 158 O 1.498599 10.662357 6.621033 -0.401264 29.819937 0.42422016E+03 0.96275594E+04 7.682715 6.428938 0.179244 2.148099 0.995077 25.452202 65.359210 0.738691 0.365358 -1.132118 0.020642 0.015878 0.033615 0.042523 0.010135 -0.011019 -0.006373 -0.045648 -0.135597 -0.047923 -0.000441 0.048363 8.641420 6.955411 2.954435 -0.268151 13.735369 -0.539100 5.233481 0.205838 159 O 0.835338 0.254429 4.148711 -0.433350 32.533571 0.49748263E+03 0.11742971E+05 8.155935 6.990211 0.218707 2.137697 0.997913 26.396271 69.014137 0.704486 0.368327 -1.130405 0.011775 0.037901 -0.011280 0.041260 0.024360 -0.015488 0.042640 0.029772 -0.068793 -0.065143 0.023367 0.041775 9.024970 8.493490 2.716889 1.589936 11.400393 3.248243 7.181027 0.179977 160 O 1.780063 2.229064 4.583216 -0.412838 31.128720 0.45660487E+03 0.10553364E+05 7.916817 6.682314 0.148730 2.127074 0.996938 25.853210 66.966368 0.722622 0.366728 -1.131220 -0.008387 -0.021303 -0.042435 0.048217 0.009853 -0.031322 -0.004635 -0.038086 -0.100466 -0.052902 0.012151 0.040751 8.864413 7.135704 2.223612 -0.161597 14.238041 0.315573 5.219494 0.195579 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.870182 The total net atomic charge of the unit cell is -0.000006 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= 64156 The rms potential error without charges in kcal/mol is= 9.86488 The rms potential error with partial charges in kcal/mol is= 1.11552 The RRMSE value at monopole order= 0.11308 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.12833 The RRMSE value at monopole order with cloud penetration is= 0.11438 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.54370 The RRMSE value at dipole order= 0.05511 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.52165 The RRMSE value at dipole order with cloud penetration= 0.05288 ****************************************************** 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.