120 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.404800 0.000000 0.000000 }, { 0.000000 10.237900 0.000000 }, { -3.983846 0.000000 17.212071 }] Cu 5.223621 5.710086 7.436303 0.774979 Cu -0.970702 9.646764 16.042339 0.774814 Cu 5.391656 0.591136 1.169732 0.774851 Cu -0.802667 4.527814 9.775768 0.774729 H 3.836877 7.886254 2.919167 0.129758 H 1.502847 6.032171 16.950448 0.138364 H 6.047216 4.594770 3.438972 0.138959 H 4.074724 2.775495 14.866066 0.140911 H -2.820737 1.115931 14.489121 0.106016 H 1.722372 0.659321 1.110179 0.109156 H 0.215540 2.311718 1.585232 0.140930 H 6.886464 3.461434 1.654080 0.300447 H -2.357446 7.470596 11.525203 0.129771 H -0.707630 9.324679 8.344412 0.138351 H -0.147107 0.524180 12.045007 0.138972 H 1.864247 2.343455 6.260030 0.140940 H 3.373586 4.003019 5.883086 0.106046 H 3.932849 4.459629 9.716214 0.109203 H 2.426017 2.807232 10.191267 0.140981 H 0.692141 1.657516 10.260116 0.300461 H 6.778400 2.767304 5.686868 0.129742 H 5.128584 0.913221 8.867659 0.138349 H 4.568061 9.713720 5.167064 0.138948 H 2.556707 7.894445 10.952041 0.140921 H 1.047368 6.234881 11.328985 0.106025 H 0.488105 5.778271 7.495857 0.109167 H 1.994937 7.430668 7.020804 0.140944 H 3.728813 8.580384 6.951955 0.300437 H 0.584077 2.351646 14.292904 0.129744 H 2.918107 4.205729 0.261623 0.138340 H -1.626262 5.643130 13.773099 0.138949 H 0.346230 7.462405 2.346005 0.140909 H 7.241691 9.121969 2.722950 0.106013 H 2.698582 9.578579 16.101892 0.109172 H 4.205414 7.926182 15.626839 0.140950 H -2.465510 6.776466 15.557991 0.300449 C 4.907044 6.253309 3.401105 -0.003272 C 4.353118 7.195196 2.569762 -0.127414 C 4.571896 7.106126 1.199681 -0.011035 C 5.348317 6.085408 0.655780 -0.201375 C 5.914403 5.146592 1.518105 0.285819 C 5.679836 5.232591 2.869252 -0.184194 C 4.707801 6.338284 4.886507 0.578481 C 4.020282 8.117631 0.285720 0.529841 C 3.272616 3.920092 17.060605 0.480132 C 4.195357 2.746829 16.886763 0.033395 C 4.492732 2.357788 15.583809 -0.136146 C -3.009669 1.366760 15.363495 0.091274 C 1.300780 1.099550 0.407926 0.099949 C 0.399298 2.089555 0.700531 -0.149646 C -1.287279 9.103541 12.007141 -0.003230 C -1.841205 8.161654 11.175798 -0.127394 C -1.622427 8.250724 9.805717 -0.011094 C -0.846006 9.271442 9.261815 -0.201387 C -0.279920 -0.027642 10.124140 0.285821 C -0.514487 10.124259 11.475288 -0.184117 C -1.486522 9.018566 13.492542 0.578507 C 6.230759 7.239219 8.891756 0.529826 C 1.062139 1.198858 8.454569 0.480132 C 1.984880 2.372121 8.280727 0.033457 C 2.282255 2.761162 6.977774 -0.136126 C 3.184654 3.752190 6.757459 0.091259 C 3.511257 4.019400 9.013962 0.099987 C 2.609775 3.029395 9.306567 -0.149587 C 5.708233 1.134359 5.204930 -0.003268 C 6.262159 2.076246 6.036273 -0.127453 C 6.043381 1.987176 7.406354 -0.011039 C 5.266960 0.966458 7.950256 -0.201418 C 4.700874 0.027642 7.087931 0.285784 C 4.935441 0.113641 5.736783 -0.184223 C 5.907476 1.219334 3.719529 0.578495 C -1.809805 2.998681 8.320315 0.529829 C 3.358815 9.039042 8.757502 0.480110 C 2.436074 7.865779 8.931344 0.033371 C 2.138699 7.476738 10.234297 -0.136178 C 1.236300 6.485710 10.454612 0.091272 C 0.909697 6.218500 8.198109 0.099909 C 1.811179 7.208505 7.905504 -0.149691 C -0.486090 3.984591 13.810966 -0.003237 C 0.067836 3.042704 14.642309 -0.127424 C -0.150942 3.131774 16.012390 -0.011088 C -0.927363 4.152492 16.556291 -0.201419 C -1.493449 5.091308 15.693966 0.285793 C -1.258882 5.005309 14.342819 -0.184165 C -0.286847 3.899616 12.325564 0.578493 C 0.400672 2.120269 16.926351 0.529835 C 1.148338 6.317808 0.151466 0.480117 C 0.225597 7.491071 0.325308 0.033421 C -0.071778 7.880112 1.628262 -0.136159 C 7.430623 8.871140 1.848576 0.091255 C 3.120174 9.138350 16.804145 0.099968 C 4.021656 8.148345 16.511540 -0.149624 N -2.384195 0.739176 16.368680 -0.248229 N 6.719473 4.078779 1.079197 -0.418569 N 3.810128 4.379774 7.762644 -0.248169 N 0.525150 1.040171 9.685232 -0.418538 N 0.610826 5.858126 9.449427 -0.248245 N 3.895804 9.197729 7.526839 -0.418585 N 6.805149 9.498724 0.843391 -0.248205 N -2.298519 6.159121 16.132874 -0.418554 O 5.376763 5.489562 5.570170 -0.533800 O 3.956779 7.173697 5.378772 -0.570387 O 0.186099 8.026514 16.251293 -0.479413 O 3.371542 9.117874 0.718088 -0.549401 O 3.076173 4.681792 16.135456 -0.465297 O -0.817560 9.867288 14.176206 -0.534029 O -2.237544 8.183153 13.984808 -0.570468 O 6.380422 7.330336 7.645258 -0.479124 O 5.582019 6.238976 9.324123 -0.549062 O 0.865696 0.437158 7.529420 -0.465310 O 5.238514 0.370612 3.035865 -0.533954 O 6.658498 2.054747 3.227263 -0.570458 O -1.959468 2.907564 9.566813 -0.479546 O -1.161065 3.998924 7.887948 -0.549568 O 3.555258 9.800742 9.682651 -0.465298 O -0.955809 4.748338 11.641901 -0.534145 O 0.464175 3.064203 11.833299 -0.570553 O 4.234855 2.211386 0.960778 -0.479312 O 1.049412 1.120026 16.493983 -0.549263 O 1.344781 5.556108 1.076615 -0.465341 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 5.223621 5.710086 7.436303 0.774979 63.950354 0.11803110E+04 0.33303074E+05 13.926077 11.915929 0.867429 2.184285 0.995698 42.670429 107.886714 0.481202 0.451119 -1.115673 0.093123 0.029427 -0.017858 0.099281 0.020233 -0.010028 0.025398 -0.040065 0.227599 -0.069022 -0.013448 0.082470 16.589308 15.161577 6.847440 4.203564 17.646400 3.065079 16.959946 0.722550 2 Cu -0.970702 9.646764 16.042339 0.774814 63.959507 0.11804989E+04 0.33309935E+05 13.927674 11.917088 0.867228 2.184189 0.995698 42.673185 107.898688 0.481163 0.451134 -1.115655 0.093103 -0.029481 -0.017871 0.099281 -0.020309 -0.010028 -0.025419 -0.040090 0.227754 -0.069114 -0.013412 0.082526 16.591450 15.163463 -6.848667 4.204233 17.648743 -3.065668 16.962145 0.722771 3 Cu 5.391656 0.591136 1.169732 0.774851 63.958153 0.11804692E+04 0.33308832E+05 13.927406 11.916881 0.867276 2.184209 0.995698 42.672769 107.896597 0.481171 0.451130 -1.115660 -0.093107 0.029464 0.017870 0.099280 -0.020284 -0.010025 -0.025410 -0.040068 0.227699 -0.069078 -0.013427 0.082505 16.591127 15.163180 -6.848445 4.204171 17.648321 -3.065574 16.961879 0.722702 4 Cu -0.802667 4.527814 9.775768 0.774729 63.964736 0.11805994E+04 0.33313603E+05 13.928589 11.917708 0.867128 2.184138 0.995698 42.674647 107.905048 0.481142 0.451143 -1.115646 -0.093080 -0.029524 0.017880 0.099274 0.020333 -0.010031 0.025423 -0.040098 0.227780 -0.069140 -0.013395 0.082536 16.592742 15.164539 6.849393 4.204665 17.650078 3.066065 16.963609 0.722705 5 H 3.836877 7.886254 2.919167 0.129758 1.106278 0.84179937E+01 0.84056725E+02 1.792239 1.718186 -1.269817 2.290372 0.994891 3.595563 10.293603 0.466422 1.315113 -0.701126 -0.023150 0.031394 0.014179 0.041504 -0.013271 -0.002054 0.005141 -0.004607 -0.017970 -0.011193 -0.006446 0.017639 1.808951 1.688096 -0.350764 -0.108199 1.964557 0.179974 1.774201 0.000410 6 H 1.502847 6.032171 16.950448 0.138364 0.993399 0.78352417E+01 0.77702119E+02 1.730826 1.705688 -1.420672 2.215598 0.993893 3.792606 11.218739 0.443555 1.392446 -0.683575 0.001746 -0.000344 -0.038897 0.038938 -0.001089 0.000729 -0.003455 -0.007278 0.048153 -0.011826 -0.004822 0.016648 1.730586 1.600668 -0.135231 -0.079442 1.616707 0.094444 1.974383 0.000544 7 H 6.047216 4.594770 3.438972 0.138959 0.998364 0.71949561E+01 0.69052062E+02 1.668456 1.582321 -1.183615 2.332154 0.996680 3.454965 9.684570 0.489063 1.304946 -0.702763 0.014694 -0.024836 0.022726 0.036732 -0.005665 0.002067 -0.003042 0.005824 -0.002241 -0.006470 -0.001574 0.008043 1.695443 1.387405 -0.250686 0.088015 1.822342 -0.305901 1.876583 0.000437 8 H 4.074724 2.775495 14.866066 0.140911 0.957388 0.69693367E+01 0.65323816E+02 1.537592 1.494952 -0.868287 2.483820 0.999618 3.096422 8.149304 0.543415 1.202526 -0.728605 -0.017057 0.015017 -0.033112 0.040161 -0.003799 0.005071 -0.003265 0.008403 0.052674 -0.014495 -0.004673 0.019168 1.534251 1.502243 -0.211268 0.219163 1.445350 -0.197517 1.655161 0.000338 9 H -2.820737 1.115931 14.489121 0.106016 1.066242 0.76758234E+01 0.74089209E+02 1.686093 1.591460 -0.831564 2.486319 0.999422 3.329912 9.046311 0.512836 1.237365 -0.719656 0.004515 -0.007814 -0.050158 0.050963 -0.005650 0.005458 -0.000738 -0.003088 0.062077 -0.016623 -0.005050 0.021673 1.720528 1.456930 -0.168318 -0.276469 1.530731 0.327866 2.173925 0.000538 10 H 1.722372 0.659321 1.110179 0.109156 1.102532 0.81447020E+01 0.80374157E+02 1.776017 1.680624 -0.957950 2.434940 0.997874 3.456155 9.723092 0.477274 1.300461 -0.705589 0.022195 -0.018724 0.045136 0.053670 -0.009663 0.006368 -0.002543 -0.003234 0.064833 -0.020857 -0.002494 0.023352 1.818313 1.839505 -0.370690 0.320809 1.816094 -0.339905 1.799341 0.000472 11 H 0.215540 2.311718 1.585232 0.140930 0.992635 0.72706017E+01 0.69744589E+02 1.652336 1.586322 -1.010248 2.422170 0.997839 3.317853 9.204494 0.491952 1.297906 -0.705895 -0.001446 0.011644 0.040225 0.041901 -0.010838 0.006969 0.005135 -0.006512 0.040336 -0.020262 0.004593 0.015669 1.667629 1.559635 -0.165357 -0.276078 1.482212 0.172195 1.961041 0.000371 12 H 6.886464 3.461434 1.654080 0.300447 0.573574 0.36668678E+01 0.30563871E+02 1.283317 1.230718 -1.395679 2.308505 0.997559 2.939393 8.400476 0.474395 1.549007 -0.655007 0.007281 -0.012998 0.022310 0.026828 -0.011897 -0.001497 0.002045 0.005893 0.022192 -0.015976 0.005484 0.010492 1.314206 1.164002 -0.155320 -0.049257 1.467214 -0.198729 1.311401 -0.000028 13 H -2.357446 7.470596 11.525203 0.129771 1.106294 0.84181512E+01 0.84058699E+02 1.792253 1.718199 -1.269826 2.290368 0.994890 3.595583 10.293688 0.466422 1.315108 -0.701126 -0.023143 -0.031394 0.014187 0.041503 0.013272 -0.002051 -0.005140 -0.004608 -0.017984 -0.011193 -0.006448 0.017640 1.808965 1.688107 0.350767 -0.108203 1.964572 -0.179980 1.774216 0.000406 14 H -0.707630 9.324679 8.344412 0.138351 0.993459 0.78358204E+01 0.77709046E+02 1.730868 1.705729 -1.420604 2.215612 0.993893 3.792710 11.219016 0.443560 1.392409 -0.683582 0.001751 0.000348 -0.038894 0.038934 0.001091 0.000729 0.003457 -0.007281 0.048154 -0.011828 -0.004821 0.016649 1.730628 1.600705 0.135236 -0.079448 1.616744 -0.094451 1.974436 0.000540 15 H -0.147107 0.524180 12.045007 0.138972 0.998302 0.71943738E+01 0.69045098E+02 1.668394 1.582263 -1.183639 2.332159 0.996680 3.454812 9.684055 0.489069 1.304956 -0.702761 0.014688 0.024837 0.022732 0.036734 0.005660 0.002068 0.003043 0.005824 -0.002254 -0.006465 -0.001577 0.008041 1.695380 1.387357 0.250675 0.088016 1.822273 0.305893 1.876509 0.000438 16 H 1.864247 2.343455 6.260030 0.140940 0.957333 0.69688160E+01 0.65317605E+02 1.537520 1.494885 -0.868226 2.483856 0.999618 3.096306 8.148871 0.543434 1.202508 -0.728609 -0.017061 -0.015017 -0.033111 0.040161 0.003798 0.005072 0.003266 0.008405 0.052675 -0.014495 -0.004673 0.019169 1.534179 1.502173 0.211252 0.219148 1.445284 0.197503 1.655080 0.000337 17 H 3.373586 4.003019 5.883086 0.106046 1.066223 0.76756625E+01 0.74087207E+02 1.686061 1.591433 -0.831518 2.486341 0.999422 3.329878 9.046167 0.512846 1.237349 -0.719659 0.004510 0.007811 -0.050161 0.050966 0.005649 0.005458 0.000737 -0.003086 0.062082 -0.016623 -0.005052 0.021674 1.720494 1.456904 0.168312 -0.276458 1.530703 -0.327854 2.173876 0.000536 18 H 3.932849 4.459629 9.716214 0.109203 1.102424 0.81436987E+01 0.80361683E+02 1.775891 1.680513 -0.957830 2.435010 0.997875 3.455930 9.722264 0.477294 1.300449 -0.705591 0.022196 0.018717 0.045146 0.053676 0.009662 0.006371 0.002546 -0.003231 0.064844 -0.020858 -0.002499 0.023357 1.818179 1.839364 0.370642 0.320776 1.815955 0.339869 1.799219 0.000461 19 H 2.426017 2.807232 10.191267 0.140981 0.992529 0.72696061E+01 0.69732680E+02 1.652220 1.586215 -1.010174 2.422226 0.997841 3.317617 9.203696 0.491967 1.297910 -0.705894 -0.001449 -0.011645 0.040227 0.041904 0.010835 0.006972 -0.005138 -0.006510 0.040330 -0.020260 0.004591 0.015669 1.667511 1.559522 0.165335 -0.276047 1.482110 -0.172178 1.960901 0.000366 20 H 0.692141 1.657516 10.260116 0.300461 0.573541 0.36665958E+01 0.30561015E+02 1.283266 1.230672 -1.395657 2.308526 0.997560 2.939266 8.400012 0.474404 1.549004 -0.655007 0.007276 0.012999 0.022310 0.026826 0.011896 -0.001496 -0.002047 0.005896 0.022184 -0.015974 0.005482 0.010492 1.314151 1.163955 0.155307 -0.049251 1.467149 0.198721 1.311349 -0.000030 21 H 6.778400 2.767304 5.686868 0.129742 1.106367 0.84188526E+01 0.84067430E+02 1.792328 1.718268 -1.269952 2.290297 0.994889 3.595747 10.294254 0.466414 1.315104 -0.701127 0.023150 0.031390 -0.014178 0.041500 0.013269 -0.002052 -0.005141 -0.004608 -0.017974 -0.011192 -0.006445 0.017637 1.809042 1.688175 0.350788 -0.108204 1.964658 -0.179983 1.774295 0.000405 22 H 5.128584 0.913221 8.867659 0.138349 0.993428 0.78355236E+01 0.77705582E+02 1.730855 1.705716 -1.420719 2.215570 0.993892 3.792686 11.219009 0.443553 1.392441 -0.683576 -0.001745 -0.000341 0.038897 0.038937 0.001091 0.000728 0.003454 -0.007276 0.048151 -0.011825 -0.004821 0.016647 1.730617 1.600697 0.135237 -0.079443 1.616739 -0.094446 1.974416 0.000540 23 H 4.568061 9.713720 5.167064 0.138948 0.998386 0.71951702E+01 0.69054649E+02 1.668483 1.582346 -1.183669 2.332125 0.996679 3.455028 9.684793 0.489059 1.304947 -0.702762 -0.014693 -0.024832 -0.022731 0.036732 0.005667 0.002067 0.003043 0.005821 -0.002249 -0.006470 -0.001575 0.008046 1.695471 1.387426 0.250691 0.088014 1.822370 0.305903 1.876619 0.000439 24 H 2.556707 7.894445 10.952041 0.140921 0.957391 0.69693580E+01 0.65323940E+02 1.537578 1.494940 -0.868307 2.483806 0.999618 3.096433 8.149277 0.543426 1.202503 -0.728610 0.017054 0.015017 0.033113 0.040160 0.003799 0.005071 0.003264 0.008401 0.052679 -0.014495 -0.004674 0.019169 1.534237 1.502229 0.211263 0.219156 1.445337 0.197510 1.655144 0.000336 25 H 1.047368 6.234881 11.328985 0.106025 1.066221 0.76756374E+01 0.74087015E+02 1.686076 1.591444 -0.831587 2.486313 0.999422 3.329880 9.046220 0.512836 1.237370 -0.719655 -0.004517 -0.007819 0.050156 0.050963 0.005649 0.005459 0.000738 -0.003089 0.062073 -0.016622 -0.005050 0.021672 1.720512 1.456917 0.168317 -0.276466 1.530717 -0.327862 2.173902 0.000535 26 H 0.488105 5.778271 7.495857 0.109167 1.102531 0.81446830E+01 0.80373763E+02 1.775996 1.680606 -0.957953 2.434934 0.997874 3.456155 9.723016 0.477284 1.300435 -0.705593 -0.022194 -0.018728 -0.045130 0.053666 0.009663 0.006367 0.002541 -0.003237 0.064832 -0.020858 -0.002493 0.023351 1.818292 1.839485 0.370685 0.320800 1.816076 0.339896 1.799316 0.000460 27 H 1.994937 7.430668 7.020804 0.140944 0.992620 0.72704455E+01 0.69742511E+02 1.652293 1.586284 -1.010219 2.422179 0.997839 3.317823 9.204284 0.491969 1.297872 -0.705901 0.001446 0.011646 -0.040224 0.041901 0.010839 0.006969 -0.005135 -0.006512 0.040343 -0.020264 0.004594 0.015671 1.667586 1.559600 0.165352 -0.276064 1.482181 -0.172187 1.960977 0.000366 28 H 3.728813 8.580384 6.951955 0.300437 0.573603 0.36670971E+01 0.30566221E+02 1.283351 1.230749 -1.395706 2.308482 0.997559 2.939477 8.400740 0.474394 1.548988 -0.655009 -0.007284 -0.012995 -0.022313 0.026829 0.011898 -0.001497 -0.002043 0.005893 0.022197 -0.015978 0.005486 0.010492 1.314241 1.164034 0.155327 -0.049261 1.467255 0.198733 1.311436 -0.000030 29 H 0.584077 2.351646 14.292904 0.129744 1.106363 0.84188194E+01 0.84067112E+02 1.792334 1.718272 -1.269921 2.290315 0.994890 3.595734 10.294256 0.466409 1.315116 -0.701124 0.023146 -0.031391 -0.014183 0.041500 -0.013270 -0.002050 0.005139 -0.004608 -0.017981 -0.011192 -0.006446 0.017638 1.809048 1.688180 -0.350793 -0.108208 1.964665 0.179987 1.774297 0.000410 30 H 2.918107 4.205729 0.261623 0.138340 0.993464 0.78358852E+01 0.77709988E+02 1.730888 1.705748 -1.420662 2.215585 0.993893 3.792763 11.219260 0.443552 1.392428 -0.683578 -0.001750 0.000344 0.038894 0.038935 -0.001092 0.000728 -0.003456 -0.007279 0.048150 -0.011827 -0.004820 0.016647 1.730649 1.600725 -0.135241 -0.079448 1.616766 0.094451 1.974456 0.000544 31 H -1.626262 5.643130 13.773099 0.138949 0.998380 0.71950861E+01 0.69053609E+02 1.668473 1.582335 -1.183713 2.332109 0.996679 3.454993 9.684664 0.489062 1.304945 -0.702763 -0.014689 0.024832 -0.022732 0.036730 -0.005663 0.002066 -0.003042 0.005821 -0.002256 -0.006466 -0.001576 0.008042 1.695462 1.387416 -0.250691 0.088017 1.822361 -0.305908 1.876609 0.000438 32 H 0.346230 7.462405 2.346005 0.140909 0.957418 0.69696094E+01 0.65326867E+02 1.537605 1.494966 -0.868360 2.483777 0.999618 3.096482 8.149434 0.543422 1.202500 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1.652298 1.586286 -1.010231 2.422187 0.997840 3.317767 9.204218 0.491956 1.297912 -0.705894 0.001447 -0.011645 -0.040226 0.041902 -0.010837 0.006970 0.005137 -0.006511 0.040333 -0.020261 0.004593 0.015669 1.667590 1.559597 -0.165350 -0.276068 1.482178 0.172190 1.960994 0.000371 36 H -2.465510 6.776466 15.557991 0.300449 0.573566 0.36668041E+01 0.30563184E+02 1.283302 1.230705 -1.395671 2.308511 0.997559 2.939357 8.400330 0.474399 1.549000 -0.655008 -0.007279 0.012998 -0.022312 0.026828 -0.011897 -0.001497 0.002044 0.005893 0.022189 -0.015975 0.005484 0.010491 1.314190 1.163989 -0.155316 -0.049255 1.467195 -0.198725 1.311385 -0.000028 37 C 4.907044 6.253309 3.401105 -0.003272 38.217884 0.41796219E+03 0.96445498E+04 9.763212 6.731004 0.091842 2.037035 0.999260 26.662569 73.781635 0.652991 0.406494 -1.080125 0.005966 -0.012749 -0.039955 0.042362 -0.005299 0.011985 0.003186 -0.001499 -0.065022 -0.026279 0.009042 0.017237 12.297561 6.838843 -3.002270 -1.275363 9.659070 -0.512273 20.394770 0.006805 38 C 4.353118 7.195196 2.569762 -0.127414 33.917723 0.45745506E+03 0.10981307E+05 9.347913 7.325816 -0.280587 1.884325 0.998563 30.389061 90.652100 0.579970 0.439941 -1.041193 0.000989 -0.013785 -0.009975 0.017045 0.014644 0.001318 0.018589 0.009129 -0.110614 -0.043126 0.007164 0.035961 10.618448 6.728282 -2.694694 0.796460 9.609446 -2.511151 15.517617 0.001557 39 C 4.571896 7.106126 1.199681 -0.011035 37.252724 0.45470370E+03 0.10810134E+05 9.877210 7.214768 -0.190391 1.951715 0.998377 27.746980 80.202007 0.600145 0.429287 -1.056187 0.010402 -0.042212 0.023413 0.049379 -0.006150 -0.008840 0.014197 -0.002113 0.020707 -0.012695 -0.008933 0.021628 12.277963 9.229014 -5.608456 1.592276 14.142692 -3.120204 13.462185 0.001615 40 C 5.348317 6.085408 0.655780 -0.201375 34.316942 0.50458157E+03 0.12406797E+05 9.443651 7.674711 -0.325646 1.865876 0.997617 31.376179 94.567833 0.569054 0.437748 -1.043030 -0.024155 0.018036 0.000015 0.030146 0.032646 -0.009800 0.013731 0.024603 -0.023678 -0.039845 0.001011 0.038835 10.987286 9.737198 -5.900752 0.144120 14.240219 -0.318361 8.984440 0.000430 41 C 5.914403 5.146592 1.518105 0.285819 30.751555 0.34345149E+03 0.76530955E+04 8.935413 6.429955 -0.088955 2.012974 0.999200 24.575961 69.990895 0.608909 0.451421 -1.037403 0.037349 -0.063387 -0.032629 0.080483 -0.046446 -0.018863 0.010909 -0.018351 0.005994 -0.049580 -0.004799 0.054380 11.142714 9.087484 -5.751426 -2.360549 12.793467 1.985464 11.547191 0.000386 42 C 5.679836 5.232591 2.869252 -0.184194 35.180033 0.44885950E+03 0.10666510E+05 9.428736 7.142938 -0.048801 1.963156 0.999022 29.794758 86.891854 0.604672 0.426260 -1.055104 -0.020457 0.002945 0.027105 0.034086 0.019309 0.027898 -0.005139 0.027670 -0.150068 -0.059608 0.005704 0.053904 10.941534 7.215356 -3.457580 -2.933493 10.114822 2.150176 15.494424 -0.000662 43 C 4.707801 6.338284 4.886507 0.578481 24.415576 0.25266855E+03 0.52277249E+04 7.711411 5.586618 -0.010816 2.049826 0.999597 22.275792 61.647036 0.639097 0.463210 -1.028087 0.008464 -0.001205 0.055320 0.055977 0.073509 0.021156 -0.001677 0.011218 -0.226888 -0.081986 -0.030659 0.112645 9.269542 5.534761 -1.968673 -0.895479 7.075596 -0.217581 15.198270 -0.001443 44 C 4.020282 8.117631 0.285720 0.529841 23.290990 0.27428761E+03 0.58533408E+04 7.741250 5.971068 -0.292033 1.939959 0.999245 24.083824 70.031690 0.588816 0.487449 -1.004546 -0.027645 0.031120 -0.026193 0.049181 0.046791 -0.025696 0.031547 0.059565 -0.082280 -0.075399 0.005569 0.069830 9.408935 7.550038 -4.257313 2.391806 11.542324 -3.278928 9.134443 -0.003913 45 C 3.272616 3.920092 17.060605 0.480132 24.249788 0.28749073E+03 0.61692833E+04 7.878502 6.074918 -0.136420 2.017226 0.998379 23.249044 66.433969 0.592935 0.481380 -1.013961 -0.035720 0.051059 0.008798 0.062931 0.026579 0.011492 0.034457 0.047027 -0.047644 -0.051729 -0.001721 0.053450 9.505035 9.646121 -4.831506 -2.940986 10.530334 1.302715 8.338650 0.000047 46 C 4.195357 2.746829 16.886763 0.033395 34.116962 0.45300619E+03 0.10761730E+05 9.423152 7.253935 -0.299769 1.918457 0.998732 27.430483 79.306116 0.591907 0.435587 -1.052150 0.036984 -0.019080 -0.015148 0.044287 0.024544 0.007042 -0.001954 0.008580 0.010144 -0.027784 0.003704 0.024080 11.648968 12.253764 -7.540882 -1.920462 13.731280 1.791781 8.961859 -0.003852 47 C 4.492732 2.357788 15.583809 -0.136146 29.123123 0.42318748E+03 0.99033171E+04 8.321898 6.952828 0.053941 2.004529 0.999308 28.881452 83.415243 0.610994 0.428372 -1.054455 0.002212 0.003861 0.007787 0.008969 0.033020 0.015564 -0.002753 0.020070 0.037083 -0.043138 0.008932 0.034207 9.242514 9.511537 -4.728488 -1.444436 9.618304 1.525945 8.597700 0.003102 48 C -3.009669 1.366760 15.363495 0.091274 24.419531 0.33068383E+03 0.72999924E+04 7.456777 6.181751 0.057371 2.036747 0.999568 26.113581 74.051242 0.640258 0.433353 -1.047929 0.017316 -0.007939 0.042105 0.046213 0.040445 0.010382 -0.004990 0.002957 0.071666 -0.053919 0.022687 0.031232 8.260581 8.032010 -4.002870 -0.714486 8.614601 0.776328 8.135132 -0.001576 49 C 1.300780 1.099550 0.407926 0.099949 24.627070 0.33837701E+03 0.75454110E+04 7.638998 6.342000 -0.141407 1.980891 0.997910 26.404412 76.323000 0.616228 0.445741 -1.036086 0.000447 0.013763 -0.039089 0.041444 0.041526 0.019218 -0.010139 -0.005750 0.058259 -0.057107 0.022099 0.035009 8.594359 9.249443 -4.500446 -0.681828 9.162998 0.476393 7.370635 -0.000096 50 C 0.399298 2.089555 0.700531 -0.149646 30.714988 0.43835581E+03 0.10393734E+05 8.739735 7.149456 -0.179644 1.930497 0.997812 29.587554 87.237560 0.590760 0.437271 -1.044534 0.028911 0.007699 0.000089 0.029919 0.021810 0.019018 0.010645 -0.009771 0.068754 -0.035172 -0.003406 0.038578 9.988191 10.841464 -5.707094 -1.115214 11.018890 0.482368 8.104218 0.003820 51 C -1.287279 9.103541 12.007141 -0.003230 38.215999 0.41793805E+03 0.96438587E+04 9.763001 6.730879 0.091832 2.037051 0.999260 26.661511 73.778329 0.652987 0.406502 -1.080119 0.005970 0.012752 -0.039943 0.042352 0.005277 0.012000 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31.376611 94.569225 0.569057 0.437744 -1.043032 -0.024151 -0.018031 0.000033 0.030140 -0.032650 -0.009820 -0.013748 0.024584 -0.023655 -0.039868 0.001036 0.038832 10.987256 9.737145 5.900671 0.144044 14.240152 0.318259 8.984472 0.000415 55 C -0.279920 -0.027642 10.124140 0.285821 30.750681 0.34344374E+03 0.76528658E+04 8.935220 6.429870 -0.088895 2.013002 0.999200 24.575461 69.988792 0.608916 0.451419 -1.037406 0.037336 0.063399 -0.032635 0.080489 0.046440 -0.018863 -0.010906 -0.018370 0.005976 -0.049575 -0.004801 0.054376 11.142401 9.087192 5.751184 -2.360443 12.793083 -1.985353 11.546929 0.000379 56 C -0.514487 10.124259 11.475288 -0.184117 35.176483 0.44880747E+03 0.10664952E+05 9.428162 7.142563 -0.048824 1.963182 0.999022 29.792558 86.883801 0.604683 0.426265 -1.055102 -0.020470 -0.002929 0.027121 0.034105 -0.019362 0.027892 0.005124 0.027681 -0.150077 -0.059608 0.005662 0.053946 10.940817 7.214870 3.457279 -2.933224 10.114127 -2.149939 15.493453 -0.000668 57 C -1.486522 9.018566 13.492542 0.578507 24.414126 0.25265174E+03 0.52272994E+04 7.711158 5.586460 -0.010888 2.049820 0.999597 22.275173 61.645224 0.639100 0.463215 -1.028083 0.008465 0.001196 0.055321 0.055978 -0.073520 0.021142 0.001662 0.011211 -0.226760 -0.081939 -0.030696 0.112635 9.269217 5.534589 1.968589 -0.895403 7.075362 0.217622 15.197699 -0.001440 58 C 6.230759 7.239219 8.891756 0.529826 23.292950 0.27431594E+03 0.58540826E+04 7.741634 5.971355 -0.291978 1.939960 0.999246 24.084516 70.033980 0.588806 0.487445 -1.004550 -0.027621 -0.031139 -0.026205 0.049186 -0.046808 -0.025715 -0.031581 0.059570 -0.082262 -0.075446 0.005604 0.069842 9.409395 7.550392 4.257549 2.391918 11.542947 3.279076 9.134845 -0.003928 59 C 1.062139 1.198858 8.454569 0.480132 24.249224 0.28748538E+03 0.61691322E+04 7.878360 6.074851 -0.136370 2.017251 0.998379 23.248694 66.432513 0.592940 0.481379 -1.013963 -0.035735 -0.051049 0.008789 0.062931 -0.026582 0.011488 -0.034453 0.047011 -0.047693 -0.051725 -0.001725 0.053450 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0.027156 0.059000 12.995212 12.441973 -6.875450 -5.689217 14.665014 4.247646 11.878650 -0.000332 101 O 5.376763 5.489562 5.570170 -0.533800 35.780601 0.52721958E+03 0.12606055E+05 8.606678 7.071689 0.201006 2.113789 0.997152 27.360834 71.611137 0.720166 0.355702 -1.142186 -0.007889 0.029427 -0.011805 0.032674 0.007090 0.025943 -0.026891 -0.010094 0.047839 -0.040380 -0.000781 0.041160 9.702507 6.103330 -1.466185 1.737264 8.255093 -3.250473 14.749096 0.076208 102 O 3.956779 7.173697 5.378772 -0.570387 32.200595 0.48640777E+03 0.11367424E+05 7.908476 6.752711 0.738336 2.286817 0.997615 27.213588 69.795101 0.745517 0.351550 -1.148656 0.022668 0.003465 -0.020803 0.030961 0.021989 -0.034082 0.063970 0.001229 -0.290957 -0.129989 0.054066 0.075922 8.485194 6.800087 -2.369743 -2.330890 8.901628 2.882735 9.753866 -0.000167 103 O 0.186099 8.026514 16.251293 -0.479413 28.322990 0.49505478E+03 0.11689901E+05 7.407397 6.939205 0.200776 2.130434 0.996147 26.794490 70.431881 0.711133 0.364752 -1.131370 0.008733 -0.012918 0.007450 0.017281 0.004848 -0.004434 -0.006963 -0.001022 0.138688 -0.028017 -0.019249 0.047266 7.783656 6.469709 -1.362703 1.315627 7.337355 -0.998044 9.543905 0.073704 104 O 3.371542 9.117874 0.718088 -0.549401 37.517427 0.62888609E+03 0.15792863E+05 9.082146 7.888984 -0.034125 2.022940 0.995583 28.848347 78.643985 0.657228 0.371109 -1.124546 0.000780 -0.029109 0.021718 0.036327 -0.036441 -0.012076 0.011859 -0.040885 -0.026785 -0.038073 -0.012663 0.050736 10.388380 10.031926 -4.558498 1.389343 13.649986 -0.921975 7.483227 0.067344 105 O 3.076173 4.681792 16.135456 -0.465297 23.471567 0.39353763E+03 0.87420772E+04 6.358400 6.091651 0.848919 2.362289 0.997270 25.432463 64.059067 0.779763 0.353602 -1.144426 -0.014416 -0.005572 0.041317 0.044113 0.043009 0.047364 -0.033086 0.002550 -0.064623 -0.084276 0.027629 0.056647 6.382118 5.853720 -1.039267 0.089349 7.132250 -1.336454 6.160384 -0.000450 106 O -0.817560 9.867288 14.176206 -0.534029 35.786427 0.52732177E+03 0.12609157E+05 8.607706 7.072452 0.201107 2.113777 0.997153 27.363029 71.619632 0.720112 0.355710 -1.142176 -0.007907 -0.029449 -0.011760 0.032681 -0.007114 0.025950 0.026884 -0.010111 0.047806 -0.040397 -0.000750 0.041147 9.703734 6.103957 1.466343 1.737471 8.256026 3.250871 14.751219 0.076171 107 O -2.237544 8.183153 13.984808 -0.570468 32.202813 0.48645289E+03 0.11368747E+05 7.908825 6.753020 0.738362 2.286801 0.997615 27.214722 69.798934 0.745500 0.351550 -1.148656 0.022716 -0.003432 -0.020756 0.030961 -0.021993 -0.034088 -0.063971 0.001213 -0.290906 -0.129979 0.054057 0.075923 8.485551 6.800370 2.369869 -2.330949 8.902016 -2.882792 9.754268 -0.000166 108 O 6.380422 7.330336 7.645258 -0.479124 28.317669 0.49493494E+03 0.11686310E+05 7.406327 6.938255 0.200696 2.130468 0.996146 26.791926 70.421783 0.711202 0.364740 -1.131384 0.008779 0.012949 0.007465 0.017334 -0.004849 -0.004441 0.006956 -0.001029 0.138726 -0.028024 -0.019254 0.047278 7.782469 6.468720 1.362312 1.315336 7.336120 0.997806 9.542566 0.073700 109 O 5.582019 6.238976 9.324123 -0.549062 37.508727 0.62870329E+03 0.15787065E+05 9.080686 7.887795 -0.034305 2.022959 0.995581 28.844412 78.629288 0.657285 0.371105 -1.124553 0.000822 0.029081 0.021786 0.036345 0.036446 -0.012079 -0.011866 -0.040898 -0.026748 -0.038086 -0.012656 0.050742 10.386585 10.030194 4.557555 1.388937 13.647641 0.921635 7.481921 0.067354 110 O 0.865696 0.437158 7.529420 -0.465310 23.471843 0.39354453E+03 0.87422659E+04 6.358432 6.091689 0.848943 2.362289 0.997270 25.432743 64.059834 0.779764 0.353600 -1.144428 -0.014423 0.005572 0.041336 0.044134 -0.043015 0.047360 0.033086 0.002543 -0.064643 -0.084279 0.027626 0.056653 6.382145 5.853746 1.039255 0.089338 7.132276 1.336453 6.160412 -0.000467 111 O 5.238514 0.370612 3.035865 -0.533954 35.785524 0.52730339E+03 0.12608601E+05 8.607552 7.072314 0.201025 2.113762 0.997153 27.362594 71.618030 0.720122 0.355708 -1.142178 0.007903 0.029451 0.011773 0.032686 -0.007105 0.025947 0.026889 -0.010090 0.047828 -0.040390 -0.000764 0.041154 9.703595 6.103865 1.466304 1.737452 8.255850 3.250839 14.751071 0.076191 112 O 6.658498 2.054747 3.227263 -0.570458 32.202940 0.48645241E+03 0.11368739E+05 7.908877 6.753035 0.738310 2.286788 0.997615 27.214608 69.798765 0.745496 0.351551 -1.148654 -0.022690 0.003428 0.020771 0.030952 -0.021992 -0.034083 -0.063972 0.001225 -0.290905 -0.129978 0.054058 0.075920 8.485646 6.800414 2.369890 -2.331021 8.902064 -2.882888 9.754458 -0.000162 113 O -1.959468 2.907564 9.566813 -0.479546 28.325272 0.49510443E+03 0.11691388E+05 7.407856 6.939594 0.200837 2.130427 0.996148 26.795570 70.436097 0.711106 0.364756 -1.131365 -0.008708 -0.012911 -0.007441 0.017260 -0.004844 -0.004428 0.006969 -0.001011 0.138692 -0.028013 -0.019254 0.047267 7.784192 6.470131 1.362893 1.315782 7.337885 0.998206 9.544561 0.073652 114 O -1.161065 3.998924 7.887948 -0.549568 37.521957 0.62897860E+03 0.15795791E+05 9.082883 7.889563 -0.034012 2.022936 0.995584 28.850420 78.651532 0.657203 0.371109 -1.124544 -0.000759 -0.029138 -0.021691 0.036334 0.036440 -0.012070 -0.011855 -0.040876 -0.026799 -0.038067 -0.012665 0.050732 10.389314 10.032807 4.559029 1.389585 13.651206 0.922226 7.483928 0.067283 115 O 3.555258 9.800742 9.682651 -0.465298 23.471974 0.39354561E+03 0.87423017E+04 6.358478 6.091713 0.848884 2.362271 0.997270 25.432713 64.059942 0.779759 0.353602 -1.144426 0.014417 -0.005566 -0.041327 0.044122 -0.042994 0.047360 0.033089 0.002544 -0.064606 -0.084267 0.027638 0.056629 6.382205 5.853801 1.039310 0.089346 7.132346 1.336465 6.160467 -0.000464 116 O -0.955809 4.748338 11.641901 -0.534145 35.790072 0.52738331E+03 0.12611025E+05 8.608346 7.072903 0.201156 2.113765 0.997154 27.364358 71.624768 0.720082 0.355713 -1.142170 0.007912 -0.029475 0.011757 0.032705 0.007127 0.025942 -0.026875 -0.010109 0.047827 -0.040396 -0.000739 0.041135 9.704540 6.104339 -1.466430 1.737598 8.256572 -3.251130 14.752709 0.076138 117 O 0.464175 3.064203 11.833299 -0.570553 32.204849 0.48649167E+03 0.11369886E+05 7.909147 6.753280 0.738415 2.286796 0.997616 27.215731 69.802338 0.745487 0.351549 -1.148656 -0.022738 -0.003412 0.020763 0.030980 0.021992 -0.034078 0.063968 0.001217 -0.290865 -0.129963 0.054047 0.075916 8.485911 6.800630 -2.369989 -2.331046 8.902361 2.882916 9.754742 -0.000175 118 O 4.234855 2.211386 0.960778 -0.479312 28.321514 0.49502052E+03 0.11688870E+05 7.407081 6.938915 0.200774 2.130449 0.996147 26.793815 70.429047 0.711157 0.364747 -1.131376 -0.008755 0.012926 -0.007466 0.017305 0.004842 -0.004433 -0.006966 -0.001024 0.138686 -0.028011 -0.019255 0.047266 7.783323 6.469424 -1.362599 1.315571 7.336995 -0.998024 9.543551 0.073718 119 O 1.049412 1.120026 16.493983 -0.549263 37.513941 0.62881152E+03 0.15790495E+05 9.081550 7.888487 -0.034167 2.022957 0.995582 28.846770 78.638009 0.657253 0.371106 -1.124550 -0.000797 0.029107 -0.021748 0.036343 -0.036444 -0.012077 0.011858 -0.040889 -0.026748 -0.038083 -0.012652 0.050735 10.387667 10.031230 -4.558147 1.389201 13.649053 -0.921884 7.482719 0.067359 120 O 1.344781 5.556108 1.076615 -0.465341 23.472899 0.39356727E+03 0.87429084E+04 6.358662 6.091897 0.848844 2.362246 0.997270 25.433242 64.061857 0.779744 0.353604 -1.144423 0.014418 0.005566 -0.041345 0.044140 0.043005 0.047357 -0.033085 0.002534 -0.064653 -0.084271 0.027628 0.056643 6.382387 5.853977 -1.039339 0.089328 7.132573 -1.336491 6.160611 -0.000451 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.996697 The total net atomic charge of the unit cell is 0.000004 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= 8556 The rms potential error without charges in kcal/mol is= 2.52707 The rms potential error with partial charges in kcal/mol is= 0.88934 The RRMSE value at monopole order= 0.35193 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.87370 The RRMSE value at monopole order with cloud penetration is= 0.34574 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.48687 The RRMSE value at dipole order= 0.19266 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.46941 The RRMSE value at dipole order with cloud penetration= 0.18575 ****************************************************** 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.