224 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.386200 0.000000 0.000000 }, { 7.018068 13.692402 0.000000 }, { 1.686299 1.030584 20.713936 }] Cu 22.719212 13.908201 6.497755 0.870189 Cu 5.392715 8.161409 10.293790 0.853725 Cu 0.507453 0.333451 3.859213 0.870202 Cu 13.524696 13.131281 0.063178 0.853719 Cu 1.371355 0.814785 14.216181 0.845929 Cu 18.697852 6.561577 10.420146 0.853829 Cu 23.583114 14.389535 16.854723 0.845960 Cu 10.565871 1.591705 20.650758 0.853811 H 11.843700 13.478325 3.705723 0.121638 H 14.141894 13.186514 3.950148 0.135453 H 11.348132 12.985511 7.643442 0.123158 H 13.641338 12.683129 7.923081 0.137808 H 14.634024 10.555331 7.152522 0.129283 H 19.197475 11.275565 7.620657 0.122794 H 5.685415 2.133739 6.118897 0.129394 H 9.344441 1.595985 3.098805 0.133092 H 4.554329 3.642846 7.471517 0.122792 H 11.850590 1.905193 6.974382 0.119961 H 11.556784 0.954563 3.086376 0.120340 H 17.895126 12.834219 6.529033 0.131290 H 8.745259 4.701492 5.824759 0.131906 H 15.961221 9.000579 8.240004 0.118472 H 7.654284 6.171171 7.210521 0.121708 H 9.638732 2.533748 7.003382 0.134720 H 5.850625 9.815647 6.651245 0.121635 H 5.062042 7.637349 6.406820 0.135449 H 6.515229 10.031875 2.713526 0.123169 H 5.738329 7.853193 2.433887 0.137808 H 7.179096 5.999241 3.204446 0.129281 H 4.456634 2.266678 2.736311 0.122792 H 18.755298 10.121418 4.238071 0.129390 H 17.564871 6.619914 7.258163 0.133088 H 17.928241 11.816333 2.885451 0.122789 H 16.146580 4.530694 3.382586 0.119967 H 17.126572 4.358547 7.270592 0.120335 H 3.663603 4.136602 3.827935 0.131287 H 15.074539 8.569642 4.532209 0.131901 H 7.957321 4.108984 2.116964 0.118469 H 14.264274 10.210876 3.146447 0.121704 H 16.596108 6.785759 3.353586 0.134720 H 12.246867 1.244661 17.008213 0.121976 H 9.948673 1.536472 16.763788 0.135734 H 12.742435 1.737475 13.070494 0.123553 H 10.449229 2.039857 12.790855 0.138180 H 9.456543 4.167655 13.561414 0.129243 H 4.893092 3.447421 13.093279 0.122861 H 18.405152 12.589247 14.595039 0.129263 H 14.746126 13.127001 17.615131 0.133396 H 19.536238 11.080140 13.242419 0.122801 H 12.239977 12.817793 13.739554 0.120352 H 12.533783 13.768423 17.627560 0.120707 H 6.195441 1.888767 14.184903 0.131167 H 15.345308 10.021494 14.889177 0.131879 H 8.129346 5.722407 12.473932 0.118529 H 16.436283 8.551815 13.503415 0.121745 H 14.451835 12.189238 13.710554 0.135049 H 18.239942 4.907339 14.062691 0.121973 H 19.028525 7.085637 14.307116 0.135730 H 17.575338 4.691111 18.000410 0.123561 H 18.352238 6.869793 18.280049 0.138180 H 16.911471 8.723745 17.509490 0.129238 H 19.633933 12.456308 17.977625 0.122859 H 5.335269 4.601568 16.475865 0.129260 H 6.525696 8.103072 13.455773 0.133392 H 6.162326 2.906653 17.828485 0.122798 H 7.943987 10.192292 17.331350 0.120359 H 6.963995 10.364439 13.443344 0.120703 H 20.426964 10.586384 16.886001 0.131164 H 9.016028 6.153344 16.181727 0.131873 H 16.133246 10.614002 18.596972 0.118523 H 9.826293 4.512110 17.567489 0.121739 H 7.494459 7.937227 17.360350 0.135048 C 9.883345 13.448140 5.493336 0.598791 C 11.356415 13.244462 5.665261 -0.043472 C 12.204026 13.314883 4.548780 -0.077282 C 13.580231 13.138516 4.691707 -0.203174 C 11.906692 13.018447 6.901883 -0.081000 C 13.280548 12.836883 7.077952 -0.226727 C 14.100660 12.894260 5.946971 0.278958 C 16.135834 11.851177 6.750672 0.284224 C 15.548201 10.704048 7.251949 -0.235969 C 13.359272 0.925880 5.041772 0.593527 C 18.284208 11.133047 7.535730 -0.074852 C 18.544029 8.999312 8.819994 0.590843 C 5.335795 5.971010 8.498928 0.586056 C 11.932871 1.359310 5.029344 -0.050100 C 6.077959 2.947244 6.342607 -0.207744 C 9.850428 1.645689 3.877649 -0.206166 C 7.333068 3.268590 5.866187 0.283391 C 5.406720 3.847835 7.160808 -0.073821 C 5.999672 5.047113 7.515016 -0.041081 C 17.711285 9.977981 8.070149 -0.051512 C 11.340432 1.837895 6.199681 -0.074037 C 11.171629 1.270208 3.871435 -0.073896 C 17.505569 12.065795 6.881170 -0.205132 C 7.910865 4.479292 6.174824 -0.220466 C 16.347942 9.776674 7.904438 -0.069368 C 7.256429 5.358181 6.997168 -0.080917 C 9.273395 2.101718 5.062486 0.285238 C 10.022922 2.209990 6.220395 -0.232335 C 6.771658 11.546428 4.863632 0.598792 C 6.281007 10.142619 4.691707 -0.043471 C 5.831719 9.420439 5.808188 -0.077284 C 5.360946 8.115288 5.665261 -0.203178 C 6.231144 9.549828 3.455085 -0.081001 C 5.766068 8.244397 3.279016 -0.226723 C 5.340931 7.540739 4.409997 0.278961 C 5.340886 5.253829 3.606296 0.284220 C 6.629769 5.253535 3.105019 -0.235974 C 16.329933 2.741403 5.315196 0.593526 C 5.000029 3.014401 2.821238 -0.074857 C 6.780359 1.809927 1.536974 0.590843 C 15.499927 12.182834 1.858040 0.586057 C 16.594837 4.208478 5.327624 -0.050099 C 17.852298 10.143150 4.014361 -0.207750 C 17.289844 6.192299 6.479319 -0.206171 C 16.993839 9.172785 4.490781 0.283388 C 17.357020 11.151279 3.196160 -0.073825 C 16.019304 11.170626 2.841952 -0.041082 C 6.289264 2.997396 2.286819 -0.051512 C 16.439166 4.953994 4.157287 -0.074038 C 17.021354 4.845276 6.485533 -0.073900 C 4.525122 4.132775 3.475798 -0.205136 C 15.652868 9.210829 4.182144 -0.220470 C 7.090269 4.118833 2.452530 -0.069370 C 15.169238 10.194107 3.359800 -0.080920 C 17.147218 6.913817 5.294482 0.285240 C 16.708986 6.296188 4.136573 -0.232331 C 14.207222 1.274846 15.220600 0.595512 C 12.734152 1.478524 15.048675 -0.039902 C 11.886541 1.408103 16.165156 -0.077753 C 10.510336 1.584470 16.022229 -0.202697 C 12.183875 1.704539 13.812053 -0.081606 C 10.810019 1.886103 13.635984 -0.226055 C 9.989907 1.828726 14.766965 0.279201 C 7.954733 2.871809 13.963264 0.284068 C 8.542366 4.018938 13.461987 -0.235983 C 10.731295 13.797106 15.672164 0.590195 C 5.806359 3.589939 13.178206 -0.074756 C 5.546538 5.723674 11.893942 0.590804 C 18.754772 8.751976 12.215008 0.586024 C 12.157696 13.363676 15.684592 -0.046372 C 18.012608 11.775742 14.371329 -0.207824 C 14.240139 13.077297 16.836287 -0.205607 C 16.757499 11.454396 14.847749 0.283219 C 18.683847 10.875151 13.553128 -0.073795 C 18.090895 9.675873 13.198920 -0.040876 C 6.379282 4.745005 12.643787 -0.051265 C 12.750135 12.885091 14.514255 -0.074669 C 12.918938 13.452778 16.842501 -0.074407 C 6.584998 2.657191 13.832766 -0.205168 C 16.179702 10.243694 14.539112 -0.220506 C 7.742625 4.946312 12.809498 -0.069236 C 16.834138 9.364805 13.716768 -0.080838 C 14.817172 12.621268 15.651450 0.285437 C 14.067645 12.512996 14.493541 -0.231803 C 17.318909 3.176558 15.850304 0.595513 C 17.809560 4.580367 16.022229 -0.039901 C 18.258848 5.302547 14.905748 -0.077756 C 18.729621 6.607698 15.048675 -0.202701 C 17.859423 5.173158 17.258851 -0.081608 C 18.324499 6.478589 17.434920 -0.226050 C 18.749636 7.182247 16.303939 0.279203 C 18.749681 9.469157 17.107640 0.284064 C 17.460798 9.469451 17.608917 -0.235988 C 7.760634 11.981583 15.398740 0.590195 C 19.090538 11.708585 17.892698 -0.074760 C 17.310208 12.913059 19.176962 0.590805 C 8.590640 2.540152 18.855896 0.586025 C 7.495730 10.514508 15.386312 -0.046372 C 6.238269 4.579836 16.699575 -0.207829 C 6.800723 8.530687 14.234617 -0.205612 C 7.096728 5.550201 16.223155 0.283216 C 6.733547 3.571707 17.517776 -0.073800 C 8.071263 3.552360 17.871984 -0.040877 C 17.801303 11.725590 18.427117 -0.051265 C 7.651401 9.768992 16.556649 -0.074671 C 7.069213 9.877710 14.228403 -0.074410 C 19.565445 10.590211 17.238138 -0.205173 C 8.437699 5.512157 16.531792 -0.220510 C 17.000298 10.604153 18.261406 -0.069239 C 8.921329 4.528879 17.354136 -0.080839 C 6.943349 7.809169 15.419454 0.285439 C 7.381581 8.426798 16.577363 -0.231798 O 9.184693 13.370961 6.548297 -0.536291 O 9.440991 13.683692 4.338327 -0.542051 O 15.477225 12.836594 6.023613 -0.222120 O 5.968070 7.013776 8.811708 -0.527778 O 17.966468 7.937326 9.207966 -0.549824 O 13.900055 0.840754 6.187460 -0.546539 O 13.928276 0.662413 3.948698 -0.533994 O 19.753865 9.292989 9.045154 -0.519471 O 4.205268 5.618605 8.945520 -0.533831 O 7.914291 2.346837 5.010701 -0.220384 O 7.159016 12.132965 3.808671 -0.536295 O 6.763807 12.047527 6.018641 -0.542050 O 4.764360 6.289411 4.333355 -0.222122 O 14.283557 12.095798 1.545260 -0.527785 O 7.988877 1.839506 1.149002 -0.549834 O 16.159022 2.221325 4.169508 -0.546543 O 16.304858 2.114864 6.408270 -0.533991 O 5.967172 0.867231 1.311814 -0.519479 O 16.329201 13.028166 1.411448 -0.533844 O 17.549008 8.235109 5.346267 -0.220388 O 14.905874 1.352025 14.165639 -0.528852 O 14.649576 1.039294 16.375609 -0.535862 O 8.613342 1.886392 14.690323 -0.222179 O 18.122497 7.709210 11.902228 -0.527992 O 6.124099 6.785660 11.505970 -0.550029 O 10.190512 13.882232 14.526476 -0.539338 O 10.162291 14.060573 16.765238 -0.528570 O 4.336702 5.429997 11.668782 -0.519602 O 19.885299 9.104381 11.768416 -0.534084 O 16.176276 12.376149 15.703235 -0.220336 O 16.931551 2.590021 16.905265 -0.528856 O 17.326760 2.675459 14.695295 -0.535860 O 19.326207 8.433575 16.380581 -0.222182 O 9.807010 2.627188 19.168676 -0.528003 O 16.101690 12.883480 19.564934 -0.550035 O 7.931545 12.501661 16.544428 -0.539343 O 7.785709 12.608122 14.305666 -0.528566 O 18.123395 13.855755 19.402122 -0.519616 O 7.761366 1.694820 19.302488 -0.534093 O 6.541559 6.487877 15.367669 -0.220341 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 Cu 22.719212 13.908201 6.497755 0.870189 50.611702 0.75015737E+03 0.18949831E+05 11.964714 9.483113 0.996393 2.253579 0.996164 39.753719 95.949572 0.539352 0.449553 -1.113623 -0.016263 -0.009426 0.138370 0.139641 0.002666 0.015595 0.006669 -0.012847 -0.354946 -0.119946 0.053297 0.066649 15.616644 22.365287 2.552951 0.966291 16.969199 0.276295 7.515447 0.653829 2 Cu 5.392715 8.161409 10.293790 0.853725 51.593950 0.76085875E+03 0.19276017E+05 12.096372 9.520211 1.188654 2.308759 0.997365 39.908953 96.262906 0.541218 0.446705 -1.116107 0.122822 0.086097 -0.001232 0.149998 -0.080144 0.006121 0.004295 -0.043222 0.139781 -0.106668 0.046950 0.059718 15.986121 10.925552 -5.125727 0.706293 14.261839 0.369994 22.770972 0.652590 3 Cu 0.507453 0.333451 3.859213 0.870202 50.609490 0.75012347E+03 0.18948731E+05 11.964270 9.482820 0.996453 2.253598 0.996164 39.753471 95.947864 0.539368 0.449545 -1.113629 0.015806 0.010172 -0.138364 0.139634 -0.003658 0.013050 0.010837 0.011830 -0.354968 -0.119954 0.053301 0.066653 15.615976 20.163520 3.680782 0.686605 19.169206 0.733859 7.515202 -0.653867 4 Cu 13.524696 13.131281 0.063178 0.853719 51.595199 0.76087888E+03 0.19276670E+05 12.096601 9.520367 1.188588 2.308736 0.997365 39.909229 96.264174 0.541211 0.446707 -1.116105 -0.132631 -0.070025 0.001232 0.149986 -0.064348 0.006614 0.003487 -0.104900 0.139797 -0.106680 0.046956 0.059724 15.986461 9.406683 -4.347243 0.651433 15.781222 0.459787 22.771480 0.652672 5 Cu 1.371355 0.814785 14.216181 0.845929 52.498747 0.78381802E+03 0.20040152E+05 12.305083 9.738388 0.912293 2.222685 0.995905 40.256234 98.093576 0.527995 0.453722 -1.109861 0.015792 0.009005 -0.134938 0.136157 0.001751 0.015146 0.006298 -0.010050 -0.353032 -0.119210 0.054587 0.064623 16.085563 23.057636 2.659948 0.994755 17.476582 0.282844 7.722470 -0.000087 6 Cu 18.697852 6.561577 10.420146 0.853829 51.584420 0.76070517E+03 0.19271092E+05 12.094812 9.519172 1.188988 2.308913 0.997364 39.905994 96.252169 0.541256 0.446697 -1.116115 -0.122873 -0.086140 0.001249 0.150065 -0.080101 0.006179 0.004327 -0.043217 0.139702 -0.106618 0.046930 0.059688 15.983779 10.923822 -5.124894 0.705866 14.259967 0.368814 22.767548 -0.652536 7 Cu 23.583114 14.389535 16.854723 0.845960 52.494749 0.78375472E+03 0.20038073E+05 12.304292 9.737855 0.912394 2.222721 0.995906 40.255698 98.090239 0.528023 0.453709 -1.109873 -0.015216 -0.009946 0.134930 0.136149 -0.003056 0.012508 0.010603 0.008705 -0.352959 -0.119184 0.054577 0.064607 16.084389 20.795542 3.818183 0.705389 19.735598 0.756177 7.722026 0.000081 8 Cu 10.565871 1.591705 20.650758 0.853811 51.586102 0.76073230E+03 0.19271973E+05 12.095127 9.519388 1.188911 2.308885 0.997363 39.906340 96.253842 0.541245 0.446702 -1.116111 0.132699 0.070054 -0.001249 0.150060 -0.064325 0.006669 0.003524 -0.104839 0.139726 -0.106637 0.046938 0.059699 15.984246 9.405583 -4.346737 0.650200 15.778906 0.459940 22.768249 -0.652677 9 H 11.843700 13.478325 3.705723 0.121638 1.106727 0.82157203E+01 0.81229440E+02 1.769352 1.678317 -1.100274 2.365710 0.996595 3.514208 9.887191 0.481842 1.285682 -0.707797 -0.015475 0.005522 -0.038821 0.042155 -0.001615 0.004402 0.000096 0.010453 0.034985 -0.011328 -0.001757 0.013085 1.811148 1.788405 -0.086342 0.230034 1.495244 -0.195401 2.149795 -0.000194 10 H 14.141894 13.186514 3.950148 0.135453 0.859322 0.60252987E+01 0.56324047E+02 1.617248 1.530253 -1.276879 2.293310 0.993472 3.650820 10.712337 0.449585 1.457402 -0.671402 0.018902 0.005184 -0.030663 0.036392 0.002375 -0.004462 -0.006055 0.017626 0.020232 -0.014013 0.001839 0.012175 1.676245 1.692085 -0.075239 -0.392169 1.383469 0.006609 1.953180 0.000063 11 H 11.348132 12.985511 7.643442 0.123158 1.081464 0.77087320E+01 0.73342894E+02 1.604471 1.520558 -0.878427 2.469648 0.999169 3.117043 7.992920 0.572369 1.124746 -0.748523 -0.023966 -0.001133 0.033033 0.040827 -0.001203 -0.003998 -0.003424 0.013859 0.043957 -0.014853 -0.001102 0.015955 1.631687 1.815223 0.000916 -0.349364 1.286538 -0.046952 1.793299 0.000272 12 H 13.641338 12.683129 7.923081 0.137808 1.044591 0.75154531E+01 0.71258076E+02 1.586833 1.516556 -0.904882 2.463002 0.999023 3.096436 8.001934 0.562904 1.147606 -0.742609 0.009955 -0.004559 0.036150 0.037772 0.000738 -0.001352 -0.003242 0.021424 0.040898 -0.017879 0.003715 0.014163 1.608343 1.563652 -0.161410 0.279417 1.345667 -0.129023 1.915710 -0.000077 13 H 14.634024 10.555331 7.152522 0.129283 1.115837 0.83484884E+01 0.81669559E+02 1.686701 1.620166 -1.035685 2.390233 0.998259 3.296721 8.795453 0.531021 1.179078 -0.733943 -0.034375 -0.014607 -0.000392 0.037352 0.011668 0.000249 -0.008946 0.003724 -0.033495 -0.016720 -0.001816 0.018535 1.704240 2.231184 -0.115503 0.129328 1.495954 -0.052370 1.385581 0.000079 14 H 19.197475 11.275565 7.620657 0.122794 1.072882 0.79058113E+01 0.77228814E+02 1.725369 1.641894 -0.893655 2.466861 0.998877 3.371265 9.353155 0.490341 1.278719 -0.710490 0.040609 0.009029 0.003020 0.041710 0.007457 0.002371 -0.005222 0.010342 -0.030183 -0.013524 -0.000586 0.014110 1.758996 2.278238 0.013182 0.089952 1.530463 -0.074287 1.468287 0.000283 15 H 5.685415 2.133739 6.118897 0.129394 0.968665 0.69820976E+01 0.67317884E+02 1.706308 1.611246 -1.381878 2.232739 0.992793 3.742573 10.938947 0.455609 1.394341 -0.682901 -0.017095 -0.026385 -0.007114 0.032234 0.003142 -0.007653 0.006919 0.006531 -0.026129 -0.015260 0.004593 0.010667 1.758369 1.548772 0.267794 0.041544 2.304139 0.264885 1.422197 0.000083 16 H 9.344441 1.595985 3.098805 0.133092 0.985665 0.68549258E+01 0.65797371E+02 1.729581 1.598562 -1.281527 2.280206 0.994470 3.700561 10.796667 0.456471 1.397936 -0.682372 -0.016413 -0.004671 -0.030455 0.034910 -0.002393 -0.002443 0.001785 0.017114 0.011438 -0.010935 0.002415 0.008520 1.815457 1.851061 -0.057147 0.527142 1.425602 0.080405 2.169708 0.000108 17 H 4.554329 3.642846 7.471517 0.122792 1.050846 0.77809760E+01 0.75433908E+02 1.679379 1.612246 -0.842710 2.487957 0.999400 3.294133 8.997468 0.504329 1.252737 -0.716736 -0.038083 -0.011072 0.012306 0.041525 0.010494 -0.007330 0.003075 0.006799 -0.024117 -0.014656 -0.001172 0.015828 1.698249 2.086122 0.045455 -0.265397 1.490290 0.058492 1.518335 -0.000227 18 H 11.850590 1.905193 6.974382 0.119961 1.079968 0.77721439E+01 0.74163671E+02 1.609121 1.532090 -0.871043 2.471318 0.999206 3.132422 8.067535 0.566757 1.132555 -0.746566 0.021493 0.004256 0.036141 0.042264 -0.001780 0.003960 0.006901 0.013575 0.042344 -0.015910 -0.000537 0.016447 1.627800 1.781023 -0.002241 0.344198 1.332967 0.067939 1.769408 0.000244 19 H 11.556784 0.954563 3.086376 0.120340 1.148482 0.85005717E+01 0.83847972E+02 1.751213 1.661286 -0.883439 2.467723 0.998973 3.314698 8.989735 0.510023 1.217508 -0.725350 0.014870 -0.014221 -0.036756 0.042123 -0.005712 -0.002299 0.005905 0.008112 0.039480 -0.014264 -0.001024 0.015288 1.786368 1.808064 -0.138445 -0.250676 1.535657 0.261261 2.015385 -0.000257 20 H 17.895126 12.834219 6.529033 0.131290 0.949059 0.67116105E+01 0.63859318E+02 1.664577 1.565757 -1.168205 2.332805 0.996078 3.611358 10.371518 0.469954 1.369788 -0.688247 0.017341 0.024315 -0.011499 0.032003 0.001754 0.003899 -0.006308 0.013817 -0.025102 -0.013192 0.001326 0.011866 1.714476 1.551820 0.263119 -0.095325 2.151408 -0.361950 1.440200 -0.000087 21 H 8.745259 4.701492 5.824759 0.131906 1.075208 0.80065547E+01 0.77241809E+02 1.629685 1.575630 -0.899942 2.460817 0.999083 3.165809 8.293192 0.546016 1.162771 -0.739059 0.031207 0.015960 -0.012512 0.037217 0.012462 -0.008781 0.005659 0.000176 -0.019674 -0.018222 0.002208 0.016014 1.634203 1.998812 0.003022 -0.286717 1.469153 0.008060 1.434643 -0.000084 22 H 15.961221 9.000579 8.240004 0.118472 1.102135 0.81811836E+01 0.79443108E+02 1.666324 1.600951 -0.821359 2.495928 0.999464 3.195439 8.429214 0.536901 1.174820 -0.736325 -0.019147 -0.035296 0.014049 0.042542 0.009575 -0.000283 -0.008122 0.005564 -0.029935 -0.014889 -0.001151 0.016040 1.677017 1.502245 0.108740 -0.046900 1.979019 -0.301474 1.549787 -0.000219 23 H 7.654284 6.171171 7.210521 0.121708 1.094595 0.80362015E+01 0.77536082E+02 1.641893 1.573046 -0.874522 2.470008 0.999065 3.179736 8.307906 0.549781 1.154684 -0.740956 0.020297 0.036079 0.008454 0.042251 0.012651 -0.005335 0.005760 0.000960 -0.030393 -0.016815 -0.000912 0.017726 1.657280 1.475036 0.157335 0.012046 2.034573 0.249081 1.462230 0.000248 24 H 9.638732 2.533748 7.003382 0.134720 1.056755 0.77060629E+01 0.73813314E+02 1.623779 1.554688 -0.935883 2.444658 0.998957 3.170915 8.342472 0.543649 1.176211 -0.735162 -0.008171 0.008669 0.033745 0.035786 -0.000450 0.001889 0.007491 0.015025 0.042945 -0.016538 0.000214 0.016324 1.648775 1.652215 -0.267046 -0.280162 1.492609 0.256283 1.801500 -0.000089 25 H 5.850625 9.815647 6.651245 0.121635 1.106734 0.82157839E+01 0.81230196E+02 1.769356 1.678321 -1.100267 2.365710 0.996595 3.514222 9.887226 0.481843 1.285678 -0.707797 0.002144 0.016291 0.038820 0.042155 0.003300 0.002093 0.003874 -0.008726 0.034986 -0.011328 -0.001757 0.013085 1.811152 1.486145 0.068585 -0.068964 1.797512 0.293839 2.149799 0.000245 26 H 5.062042 7.637349 6.406820 0.135449 0.859333 0.60254003E+01 0.56325221E+02 1.617260 1.530264 -1.276877 2.293307 0.993472 3.650851 10.712441 0.449584 1.457398 -0.671403 -0.013235 -0.014456 0.030662 0.036391 0.008541 -0.007423 -0.001209 -0.006436 0.020233 -0.014013 0.001839 0.012175 1.676257 1.386606 0.081341 -0.172999 1.688971 -0.352015 1.953195 -0.000088 27 H 6.515229 10.031875 2.713526 0.123169 1.081396 0.77080909E+01 0.73334820E+02 1.604354 1.520455 -0.878412 2.469654 0.999169 3.116959 7.992437 0.572415 1.124687 -0.748538 0.011939 0.020811 -0.033033 0.040826 0.004923 -0.004871 -0.001997 -0.010044 0.043958 -0.014853 -0.001103 0.015956 1.631565 1.397183 0.215109 -0.201114 1.704352 -0.289454 1.793159 -0.000270 28 H 5.738329 7.853193 2.433887 0.137808 1.044587 0.75154120E+01 0.71257562E+02 1.586828 1.516550 -0.904878 2.463005 0.999023 3.096424 8.001886 0.562906 1.147604 -0.742609 -0.000484 -0.010939 -0.036150 0.037772 0.009128 -0.003503 0.000276 -0.011310 0.040897 -0.017878 0.003715 0.014163 1.608338 1.259978 -0.005764 0.012630 1.649330 0.307507 1.915706 0.000077 29 H 7.179096 5.999241 3.204446 0.129281 1.115833 0.83484380E+01 0.81668774E+02 1.686680 1.620147 -1.035690 2.390228 0.998259 3.296719 8.795373 0.531031 1.179058 -0.733948 0.028678 0.023928 0.000391 0.037351 0.008325 -0.007848 0.004302 0.016771 -0.033496 -0.016720 -0.001816 0.018536 1.704218 1.555133 0.230993 0.012385 2.171954 0.138975 1.385567 0.000076 30 H 4.456634 2.266678 2.736311 0.122792 1.072894 0.79059185E+01 0.77230100E+02 1.725379 1.641903 -0.893670 2.466853 0.998877 3.371284 9.353213 0.490341 1.278715 -0.710491 -0.026557 -0.032020 -0.003021 0.041709 0.008552 -0.003566 0.004492 0.006070 -0.030182 -0.013524 -0.000586 0.014110 1.759006 1.696750 0.311232 -0.025080 2.111973 0.113935 1.468295 0.000269 31 H 18.755298 10.121418 4.238071 0.129390 0.968672 0.69821549E+01 0.67318539E+02 1.706312 1.611250 -1.381877 2.232738 0.992793 3.742585 10.938972 0.455610 1.394336 -0.682902 0.031278 0.003178 0.007114 0.032234 0.004486 0.002666 -0.009966 0.001289 -0.026129 -0.015260 0.004593 0.010667 1.758374 2.364392 -0.150252 0.254676 1.488529 -0.083851 1.422201 0.000085 32 H 17.564871 6.619914 7.258163 0.133088 0.985681 0.68550634E+01 0.65799017E+02 1.729598 1.598576 -1.281526 2.280203 0.994470 3.700598 10.796799 0.456469 1.397934 -0.682373 0.011642 0.012476 0.030455 0.034909 0.005550 0.000474 -0.002988 -0.013878 0.011439 -0.010936 0.002416 0.008520 1.815475 1.467739 0.139334 0.312001 1.808958 0.432443 2.169729 -0.000054 33 H 17.928241 11.816333 2.885451 0.122789 1.050865 0.77811329E+01 0.75435677E+02 1.679383 1.612250 -0.842723 2.487950 0.999400 3.294164 8.997516 0.504335 1.252717 -0.716740 0.027223 0.028840 -0.012307 0.041524 0.008887 -0.000606 -0.007926 0.013069 -0.024117 -0.014656 -0.001172 0.015827 1.698254 1.651160 0.268399 -0.069002 1.925262 -0.262862 1.518339 -0.000232 34 H 16.146580 4.530694 3.382586 0.119967 1.079932 0.77717973E+01 0.74159314E+02 1.609061 1.532036 -0.871029 2.471325 0.999206 3.132375 8.067277 0.566779 1.132525 -0.746573 -0.013591 -0.017186 -0.036141 0.042264 0.004471 0.007948 0.000376 -0.010816 0.042345 -0.015910 -0.000538 0.016448 1.627737 1.424317 0.180552 0.217445 1.689555 0.275301 1.769339 -0.000244 35 H 17.126572 4.358547 7.270592 0.120335 1.148507 0.85008239E+01 0.83851280E+02 1.751257 1.661326 -0.883443 2.467719 0.998973 3.314744 8.989973 0.510009 1.217531 -0.725345 0.005873 -0.019720 0.036755 0.042123 -0.000042 0.004207 -0.004739 -0.014011 0.039479 -0.014264 -0.001023 0.015288 1.786415 1.479972 0.029738 0.118165 1.863834 -0.342262 2.015439 0.000278 36 H 3.663603 4.136602 3.827935 0.131287 0.949066 0.67116758E+01 0.63860084E+02 1.664585 1.565763 -1.168209 2.332802 0.996078 3.611376 10.371576 0.469954 1.369786 -0.688247 -0.029548 -0.004341 0.011499 0.032003 0.006633 -0.003835 0.006347 -0.005220 -0.025103 -0.013192 0.001326 0.011866 1.714484 2.240281 -0.089749 -0.365587 1.462965 0.080265 1.440207 -0.000089 37 H 15.074539 8.569642 4.532209 0.131901 1.075223 0.80066896E+01 0.77243416E+02 1.629697 1.575641 -0.899956 2.460807 0.999083 3.165836 8.293272 0.546015 1.162768 -0.739060 -0.028438 -0.020491 0.012511 0.037217 0.007348 0.001031 -0.010396 0.020132 -0.019674 -0.018223 0.002208 0.016014 1.634215 1.581815 0.216763 -0.123609 1.886177 -0.258834 1.434653 -0.000086 38 H 7.957321 4.108984 2.116964 0.118469 1.102138 0.81812157E+01 0.79443496E+02 1.666328 1.600955 -0.821373 2.495921 0.999464 3.195446 8.429236 0.536901 1.174820 -0.736325 0.040144 0.000939 -0.014050 0.042542 0.007849 -0.007357 0.003453 0.012298 -0.029935 -0.014889 -0.001151 0.016040 1.677021 1.968108 -0.130037 -0.289679 1.513163 0.095774 1.549790 -0.000224 39 H 14.264274 10.210876 3.146447 0.121704 1.094602 0.80362659E+01 0.77536839E+02 1.641898 1.573050 -0.874540 2.469999 0.999064 3.179750 8.307943 0.549781 1.154682 -0.740956 -0.041365 -0.001606 -0.008455 0.042251 0.007776 0.002693 -0.007375 0.019980 -0.030394 -0.016814 -0.000912 0.017726 1.657285 2.045895 -0.135257 0.227156 1.463725 -0.102894 1.462234 0.000246 40 H 16.596108 6.785759 3.353586 0.134720 1.056750 0.77060183E+01 0.73812770E+02 1.623774 1.554683 -0.935880 2.444661 0.998957 3.170904 8.342433 0.543650 1.176211 -0.735162 -0.003988 0.011226 -0.033745 0.035786 0.005836 0.007529 -0.001736 -0.009503 0.042944 -0.016538 0.000214 0.016324 1.648770 1.309016 -0.091141 0.100281 1.835797 -0.366218 1.801497 0.000091 41 H 12.246867 1.244661 17.008213 0.121976 1.107153 0.82200839E+01 0.81285955E+02 1.770012 1.678922 -1.104289 2.364020 0.996566 3.514564 9.890032 0.481671 1.285927 -0.707740 0.015366 -0.005519 0.038932 0.042217 -0.001638 0.004421 0.000121 0.010148 0.035153 -0.011221 -0.001907 0.013129 1.811862 1.789283 -0.086381 0.230046 1.495765 -0.195455 2.150539 -0.000026 42 H 9.948673 1.536472 16.763788 0.135734 0.858560 0.60186242E+01 0.56246743E+02 1.616420 1.529514 -1.276907 2.293508 0.993484 3.648662 10.705007 0.449640 1.457609 -0.671370 -0.018922 -0.005175 0.030674 0.036411 0.002385 -0.004466 -0.006061 0.017648 0.020155 -0.014018 0.001841 0.012177 1.675383 1.691294 -0.075180 -0.391889 1.382809 0.006616 1.952045 0.000012 43 H 12.742435 1.737475 13.070494 0.123553 1.080071 0.76961403E+01 0.73191267E+02 1.602961 1.519215 -0.880338 2.469058 0.999165 3.114376 7.983666 0.572695 1.124597 -0.748568 0.023880 0.001156 -0.033212 0.040923 -0.001178 -0.004083 -0.003414 0.013575 0.044151 -0.014742 -0.001303 0.016045 1.630121 1.813316 0.000927 -0.348765 1.285530 -0.046893 1.791516 0.000000 44 H 10.449229 2.039857 12.790855 0.138180 1.041981 0.74910993E+01 0.70965812E+02 1.583926 1.513894 -0.902924 2.464263 0.999044 3.091718 7.984915 0.563542 1.147298 -0.742697 -0.009990 0.004560 -0.036207 0.037836 0.000744 -0.001322 -0.003236 0.021412 0.040920 -0.017875 0.003714 0.014161 1.605367 1.560727 -0.160919 0.278686 1.343418 -0.128664 1.911956 0.000002 45 H 9.456543 4.167655 13.561414 0.129243 1.115561 0.83453163E+01 0.81626734E+02 1.686066 1.619570 -1.035195 2.390431 0.998263 3.296075 8.791674 0.531286 1.178658 -0.734045 0.034365 0.014621 0.000356 0.037348 0.011664 0.000244 -0.008957 0.003738 -0.033467 -0.016722 -0.001810 0.018532 1.703597 2.230282 -0.115341 0.129244 1.495379 -0.052326 1.385131 -0.000077 46 H 4.893092 3.447421 13.093279 0.122861 1.072296 0.79004329E+01 0.77164620E+02 1.724872 1.641432 -0.893430 2.467024 0.998881 3.370711 9.351496 0.490357 1.278870 -0.710456 -0.040606 -0.009057 -0.003096 0.041719 0.007451 0.002384 -0.005181 0.010331 -0.030153 -0.013488 -0.000608 0.014096 1.758513 2.277587 0.013255 0.089911 1.530048 -0.074255 1.467903 -0.000275 47 H 18.405152 12.589247 14.595039 0.129263 0.969185 0.69866341E+01 0.67371622E+02 1.706808 1.611681 -1.381723 2.232720 0.992787 3.743447 10.941815 0.455592 1.394188 -0.682930 0.017105 0.026369 0.007099 0.032222 0.003168 -0.007664 0.006923 0.006524 -0.026083 -0.015267 0.004599 0.010668 1.758922 1.549271 0.267973 0.041576 2.304897 0.265039 1.422598 -0.000083 48 H 14.746126 13.127001 17.615131 0.133396 0.984619 0.68458564E+01 0.65688277E+02 1.728378 1.597526 -1.281292 2.280529 0.994481 3.697909 10.786962 0.456611 1.397975 -0.682371 0.016420 0.004663 0.030467 0.034923 -0.002369 -0.002467 0.001778 0.017122 0.011383 -0.010923 0.002384 0.008539 1.814174 1.849806 -0.057083 0.526632 1.424700 0.080304 2.168016 -0.000028 49 H 19.536238 11.080140 13.242419 0.122801 1.051025 0.77825352E+01 0.75452789E+02 1.679586 1.612421 -0.842599 2.488013 0.999401 3.294177 8.997807 0.504295 1.252758 -0.716733 0.038062 0.011074 -0.012354 0.041521 0.010475 -0.007330 0.003054 0.006810 -0.024080 -0.014629 -0.001183 0.015812 1.698484 2.086469 0.045515 -0.265460 1.490459 0.058513 1.518525 0.000229 50 H 12.239977 12.817793 13.739554 0.120352 1.078791 0.77613949E+01 0.74034101E+02 1.607863 1.530962 -0.873449 2.470482 0.999201 3.130096 8.059584 0.567014 1.132453 -0.746597 -0.021406 -0.004337 -0.036299 0.042363 -0.001656 0.003993 0.006881 0.013394 0.042597 -0.015818 -0.000719 0.016537 1.626510 1.779510 -0.002242 0.343689 1.332080 0.067853 1.767941 0.000001 51 H 12.533783 13.768423 17.627560 0.120707 1.148681 0.85028589E+01 0.83879675E+02 1.751745 1.661772 -0.886875 2.466367 0.998957 3.314492 8.990892 0.509806 1.217893 -0.725263 -0.014781 0.014193 0.036905 0.042212 -0.005648 -0.002342 0.005876 0.007823 0.039755 -0.014153 -0.001211 0.015364 1.786944 1.808786 -0.138481 -0.250660 1.536090 0.261307 2.015957 -0.000011 52 H 6.195441 1.888767 14.184903 0.131167 0.949735 0.67173917E+01 0.63927194E+02 1.665239 1.566326 -1.168548 2.332567 0.996065 3.612567 10.375563 0.469923 1.369603 -0.688279 -0.017336 -0.024314 0.011453 0.031983 0.001748 0.003903 -0.006308 0.013744 -0.025009 -0.013167 0.001349 0.011818 1.715201 1.552506 0.263363 -0.095418 2.152352 -0.362189 1.440746 0.000087 53 H 15.345308 10.021494 14.889177 0.131879 1.075013 0.80042859E+01 0.77211799E+02 1.629239 1.575202 -0.899625 2.460939 0.999085 3.165443 8.290867 0.546215 1.162469 -0.739133 -0.031203 -0.015975 0.012496 0.037215 0.012462 -0.008781 0.005669 0.000186 -0.019660 -0.018228 0.002218 0.016011 1.633762 1.998243 0.003068 -0.286603 1.468755 0.008042 1.434288 0.000084 54 H 8.129346 5.722407 12.473932 0.118529 1.101374 0.81735617E+01 0.79347509E+02 1.665287 1.599986 -0.820965 2.496146 0.999468 3.194123 8.423524 0.537195 1.174499 -0.736404 0.019151 0.035275 -0.014107 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-0.944544 0.526340 4.726984 -0.600867 6.894769 -0.000784 74 C 11.356415 13.244462 5.665261 -0.043472 38.369059 0.43301886E+03 0.10071139E+05 9.804522 6.838952 0.100920 2.036259 0.999362 27.111227 75.084667 0.650176 0.405045 -1.082125 0.035721 -0.006998 0.004783 0.036713 -0.000244 -0.006385 -0.000719 0.014293 0.033272 -0.012729 -0.001583 0.014311 13.022063 23.815237 -1.860521 0.807687 5.663105 -0.922334 9.587849 -0.000363 75 C 12.204026 13.314883 4.548780 -0.077282 33.225923 0.43189497E+03 0.10191410E+05 9.173512 7.065163 -0.094605 1.950228 0.999175 29.335382 85.977595 0.598897 0.433409 -1.048002 0.024284 -0.004272 0.012343 0.027574 0.006985 0.009795 0.006075 -0.030377 0.032575 -0.024204 0.004266 0.019938 10.968000 17.682955 -1.755046 -0.964855 5.691161 -0.838738 9.529883 0.000991 76 C 13.580231 13.138516 4.691707 -0.203174 36.689386 0.49948323E+03 0.12220815E+05 9.786634 7.594429 -0.211378 1.902516 0.997954 31.016141 92.520601 0.578131 0.433013 -1.048393 -0.035047 0.022173 -0.027876 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0.000490 82 C 13.359272 0.925880 5.041772 0.593527 23.615477 0.26080487E+03 0.54535573E+04 7.705315 5.747979 -0.015538 2.049599 0.999650 22.442970 62.987553 0.616589 0.475057 -1.018888 0.057343 -0.016641 0.002778 0.059773 0.059168 -0.001806 -0.000185 -0.170517 -0.063300 -0.093267 -0.021065 0.114332 9.734124 17.247351 -2.302125 0.042030 5.151021 0.213703 6.804001 -0.000477 83 C 18.284208 11.133047 7.535730 -0.074852 31.773307 0.41656926E+03 0.97357452E+04 8.869584 6.910992 0.016007 1.986451 0.999543 29.027252 84.506703 0.609536 0.429957 -1.050708 -0.022743 0.003586 -0.012728 0.026308 0.017819 -0.002173 0.013294 0.023982 0.008246 -0.028179 0.006821 0.021359 10.510643 10.696440 -2.711974 2.380027 12.626575 -4.784637 8.208914 -0.000989 84 C 18.544029 8.999312 8.819994 0.590843 22.966918 0.26306556E+03 0.55314878E+04 7.642919 5.828191 -0.017412 2.051431 0.999546 22.704568 64.612742 0.601580 0.484211 -1.010596 0.030530 -0.039687 0.027462 0.057108 0.009013 -0.055061 0.072741 -0.005886 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8.235109 5.346267 -0.220388 35.568755 0.41152852E+03 0.92669535E+04 8.843187 6.341335 -0.036539 2.114906 0.994794 23.244339 59.416996 0.742295 0.366431 -1.131522 -0.085753 -0.034991 -0.082335 0.123923 -0.002931 0.026513 -0.075300 -0.183848 -0.125098 -0.095497 -0.048667 0.144165 11.794321 6.531671 -2.369575 1.515855 21.273464 -4.406221 7.577829 -0.000053 205 O 14.905874 1.352025 14.165639 -0.528852 31.988384 0.47488439E+03 0.11074013E+05 8.024006 6.691568 0.339401 2.149915 0.999139 27.327743 70.890617 0.742831 0.353589 -1.142624 -0.012218 0.003744 0.020717 0.024341 0.010090 -0.046505 0.016054 -0.025038 -0.076207 -0.064805 0.028775 0.036030 9.516235 15.898908 -0.052270 -2.305073 5.717130 -0.356365 6.932666 -0.000007 206 O 14.649576 1.039294 16.375609 -0.535862 32.343878 0.50477444E+03 0.11947838E+05 8.085311 6.935241 0.445732 2.183945 0.999175 27.504533 71.800680 0.724198 0.357320 -1.140030 -0.011481 0.008139 -0.015398 0.020860 0.006521 0.052670 -0.000268 -0.087477 -0.011602 -0.079059 0.032236 0.046823 9.282191 14.184101 -0.535551 2.860369 5.938275 -0.736032 7.724197 0.000007 207 O 8.613342 1.886392 14.690323 -0.222179 34.455051 0.39057740E+03 0.86843740E+04 8.668141 6.168318 0.089210 2.154760 0.995809 23.195012 58.990571 0.754079 0.365307 -1.131955 0.070598 0.081985 -0.061984 0.124690 -0.064883 0.058949 -0.050579 0.122465 -0.179398 -0.098629 -0.047529 0.146158 11.582779 16.922644 -6.816502 3.973845 10.900177 -3.280995 6.925516 0.000049 208 O 18.122497 7.709210 11.902228 -0.527992 32.626165 0.51013377E+03 0.12134641E+05 8.213546 7.022759 0.250468 2.125563 0.998262 27.573620 72.706576 0.710232 0.362546 -1.133276 0.006627 0.013328 0.009403 0.017606 0.004399 0.044358 -0.004295 -0.078102 0.008037 -0.068505 0.030236 0.038268 9.587848 6.026371 -0.660318 -0.933388 10.943310 4.283414 11.793863 -0.055711 209 O 6.124099 6.785660 11.505970 -0.550029 35.010352 0.55226642E+03 0.13389443E+05 8.619777 7.315556 0.254519 2.121757 0.997842 28.008842 74.367512 0.695208 0.363394 -1.133515 -0.002199 -0.023228 0.012067 0.026267 0.013706 -0.036059 0.004635 -0.100129 0.070030 -0.076779 0.036533 0.040246 10.103410 6.690845 -1.507208 1.890285 12.047787 -4.172855 11.571597 0.053575 210 O 10.190512 13.882232 14.526476 -0.539338 32.990378 0.50776890E+03 0.12046930E+05 8.222026 6.957392 0.381612 2.160566 0.999297 27.648473 72.465821 0.722167 0.357485 -1.138912 0.010007 -0.006268 0.023515 0.026313 0.014610 0.050624 -0.016803 -0.050377 -0.038550 -0.071290 0.033372 0.037918 9.580152 15.204667 -0.824937 2.870311 6.144039 -0.376197 7.391752 -0.000006 211 O 10.162291 14.060573 16.765238 -0.528570 31.217905 0.48452967E+03 0.11361234E+05 7.894762 6.787819 0.363854 2.157746 0.999115 27.419502 71.434480 0.732537 0.356592 -1.139673 0.010371 0.001970 -0.017460 0.020403 0.017453 -0.054627 0.015318 -0.045062 -0.068216 -0.076694 0.035650 0.041044 9.045318 14.008669 -1.025385 -2.388511 6.029020 0.755180 7.098264 0.000010 212 O 4.336702 5.429997 11.668782 -0.519602 31.731146 0.50118096E+03 0.11854463E+05 8.032744 6.945162 0.412548 2.185377 0.998313 27.224809 71.297693 0.717492 0.360912 -1.135950 0.018843 0.003645 0.011764 0.022511 -0.013096 0.006346 0.033813 0.085565 0.048848 -0.067067 0.030247 0.036821 9.210500 10.427991 -2.004023 3.246345 7.103550 -2.197861 10.099959 -0.059126 213 O 19.885299 9.104381 11.768416 -0.534084 33.560802 0.53683395E+03 0.12918601E+05 8.359951 7.208099 0.299432 2.142748 0.997748 27.645488 73.040987 0.701290 0.362938 -1.134291 -0.015167 0.002024 0.012638 0.019846 -0.016120 -0.009970 -0.039682 0.082094 0.024554 -0.069641 0.029201 0.040440 9.666110 9.740460 -1.551026 -3.442393 7.023025 2.426744 12.234844 0.053660 214 O 16.176276 12.376149 15.703235 -0.220336 35.565167 0.41147833E+03 0.92654744E+04 8.842486 6.340832 -0.036590 2.114899 0.994794 23.243284 59.411788 0.742350 0.366418 -1.131541 -0.070133 -0.060432 -0.082363 0.123913 -0.076289 -0.054933 0.057920 0.102658 -0.125355 -0.095499 -0.048669 0.144168 11.793783 16.282909 -7.366667 -3.229981 11.520737 3.358610 7.577704 0.000025 215 O 16.931551 2.590021 16.905265 -0.528856 31.987752 0.47487491E+03 0.11073723E+05 8.023838 6.691455 0.339399 2.149911 0.999139 27.327806 70.890289 0.742846 0.353584 -1.142629 0.002242 0.012583 -0.020716 0.024342 -0.004275 -0.006927 -0.048711 0.031013 -0.076196 -0.064809 0.028779 0.036030 9.515995 7.792866 4.102266 -1.368519 13.822567 -1.888738 6.932552 0.000008 216 O 17.326760 2.675459 14.695295 -0.535860 32.344082 0.50477669E+03 0.11947911E+05 8.085375 6.935275 0.445730 2.183946 0.999175 27.504456 71.800648 0.724193 0.357322 -1.140028 -0.002009 0.013924 0.015400 0.020858 -0.031697 0.023786 0.046994 0.061655 -0.011612 -0.079056 0.032237 0.046818 9.282296 7.219137 3.034470 0.649712 12.903515 2.881258 7.724236 -0.000007 217 O 19.326207 8.433575 16.380581 -0.222182 34.455151 0.39057831E+03 0.86843995E+04 8.668158 6.168325 0.089225 2.154763 0.995809 23.195041 58.990670 0.754079 0.365307 -1.131955 -0.105160 -0.025430 0.061988 0.124691 0.011826 -0.018122 0.075531 -0.176855 -0.179402 -0.098630 -0.047529 0.146159 11.582812 6.619343 -1.535535 -1.107230 21.203554 5.032967 6.925538 0.000049 218 O 9.807010 2.627188 19.168676 -0.528003 32.626608 0.51014170E+03 0.12134883E+05 8.213642 7.022830 0.250473 2.125563 0.998262 27.573722 72.707120 0.710226 0.362547 -1.133274 -0.014885 0.000179 -0.009397 0.017604 -0.029137 0.016410 0.041435 0.052742 0.008040 -0.068506 0.030236 0.038270 9.587980 9.384362 -2.381459 3.386188 7.585526 -2.784496 11.794052 -0.055713 219 O 16.101690 12.883480 19.564934 -0.550035 35.010670 0.55227217E+03 0.13389620E+05 8.619836 7.315599 0.254513 2.121754 0.997842 28.008937 74.367917 0.695205 0.363394 -1.133514 0.021677 -0.008635 -0.012061 0.026266 -0.032642 -0.012322 -0.034203 0.080716 0.070029 -0.076779 0.036533 0.040245 10.103493 9.709725 -3.054546 -2.851308 9.029053 3.585604 11.571700 0.053580 220 O 7.931545 12.501661 16.544428 -0.539343 32.989957 0.50776307E+03 0.12046747E+05 8.221906 6.957316 0.381605 2.160561 0.999297 27.648568 72.465732 0.722177 0.357482 -1.138915 0.001011 -0.011768 -0.023514 0.026314 -0.011919 0.008137 0.052717 0.053147 -0.038540 -0.071294 0.033375 0.037920 9.579974 7.359292 3.196056 0.974420 13.988954 2.725871 7.391676 0.000008 221 O 7.785709 12.608122 14.305666 -0.528566 31.218493 0.48453916E+03 0.11361526E+05 7.894926 6.787934 0.363852 2.157748 0.999115 27.419432 71.434799 0.732522 0.356597 -1.139668 -0.006481 -0.008327 0.017461 0.020402 -0.008097 -0.011285 -0.055598 0.054636 -0.068231 -0.076690 0.035649 0.041041 9.045545 6.856923 2.640453 -0.417436 13.181335 -2.470087 7.098378 -0.000006 222 O 18.123395 13.855755 19.402122 -0.519616 31.731497 0.50118756E+03 0.11854661E+05 8.032810 6.945212 0.412547 2.185373 0.998313 27.224951 71.298249 0.717489 0.360913 -1.135949 -0.011843 -0.015105 -0.011759 0.022510 0.027084 0.032986 -0.009777 -0.071228 0.048852 -0.067068 0.030249 0.036820 9.210589 6.168330 0.179282 -0.475181 11.363372 3.891536 10.100064 -0.059126 223 O 7.761366 1.694820 19.302488 -0.534093 33.561142 0.53684039E+03 0.12918796E+05 8.360010 7.208142 0.299433 2.142746 0.997748 27.645627 73.041498 0.701288 0.362938 -1.134291 0.005121 0.014422 -0.012633 0.019845 0.023910 -0.039860 0.009228 -0.074110 0.024552 -0.069641 0.029200 0.040441 9.666192 6.329264 0.197395 0.589445 10.434348 -4.170399 12.234963 0.053666 224 O 6.541559 6.487877 15.367669 -0.220341 35.565338 0.41148041E+03 0.92655328E+04 8.842514 6.340846 -0.036576 2.114902 0.994794 23.243344 59.411977 0.742349 0.366418 -1.131541 0.085769 0.034848 0.082368 0.123916 -0.002874 0.026486 -0.075305 -0.183808 -0.125359 -0.095498 -0.048670 0.144168 11.793833 6.531068 -2.368351 1.515602 21.272697 -4.406398 7.577733 0.000025 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000011 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= 340452 The rms potential error without charges in kcal/mol is= 2.99417 The rms potential error with partial charges in kcal/mol is= 0.92138 The RRMSE value at monopole order= 0.30772 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.93553 The RRMSE value at monopole order with cloud penetration is= 0.31245 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32003 The RRMSE value at dipole order= 0.10688 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31151 The RRMSE value at dipole order with cloud penetration= 0.10404 ****************************************************** 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.