176 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.635700 0.000000 0.000000 }, { -0.217144 13.918606 0.000000 }, { -0.075099 -2.454445 17.112210 }] Pr 2.476597 4.285846 8.779933 2.133324 Pr 6.866860 7.178315 8.332277 2.133325 H 0.989230 3.543998 0.725558 0.124611 H 2.126860 1.233508 15.669651 0.121669 H 4.903433 11.729562 12.835869 0.137725 H 5.371838 9.315190 12.977900 0.137108 H 3.923372 5.355766 16.225798 0.124872 H 2.368536 7.599581 0.999353 0.124403 H 9.166891 11.100494 3.898161 0.129836 H 9.283054 -0.343291 4.004257 0.136449 H 3.009363 10.289564 16.034141 0.284305 H 1.901263 12.580481 1.042134 0.284892 H 4.860094 1.053739 15.137461 0.115026 H 5.106810 2.892484 13.710303 0.113531 H 4.085681 2.900372 11.617479 0.107919 H 2.611478 -0.808616 12.343037 0.119309 H 1.982625 0.037138 9.134498 0.441389 H 6.445668 6.665284 15.664517 0.110181 H 7.822497 5.422860 14.244204 0.102558 H 7.178129 5.050348 12.028172 0.120266 H 3.685951 6.993048 12.719506 0.123501 H 9.120708 8.269880 0.954861 0.113295 H 7.680958 6.859801 2.120203 0.099337 H 7.760800 6.742390 4.452597 0.115707 H 1.354338 9.202215 4.430351 0.117089 H 8.533035 2.644791 1.676997 0.106549 H 7.672729 4.237887 3.136668 0.098721 H 8.667031 4.594502 5.220935 0.119981 H 1.719553 1.669301 4.421795 0.118700 H 8.354227 7.920163 16.386652 0.124611 H 7.216597 10.230653 1.442559 0.121669 H 4.440024 -0.265401 4.276341 0.137725 H 3.971619 2.148971 4.134310 0.137108 H 5.420085 6.108395 0.886412 0.124872 H 6.974921 3.864580 16.112857 0.124403 H 0.176566 0.363667 13.214049 0.129836 H 0.060403 11.807452 13.107953 0.136449 H 6.334094 1.174597 1.078069 0.284305 H 7.442194 -1.116320 16.070076 0.284892 H 4.483363 10.410422 1.974749 0.115026 H 4.236647 8.571677 3.401907 0.113531 H 5.257776 8.563789 5.494731 0.107919 H 6.731979 12.272777 4.769173 0.119309 H 7.360832 11.427023 7.977712 0.441388 H 2.897789 4.798877 1.447693 0.110181 H 1.520960 6.041301 2.868006 0.102558 H 2.165328 6.413813 5.084038 0.120266 H 5.657506 4.471113 4.392704 0.123501 H 0.222749 3.194281 16.157349 0.113295 H 1.662499 4.604360 14.992007 0.099337 H 1.582657 4.721771 12.659613 0.115707 H 7.989119 2.261946 12.681859 0.117089 H 0.810422 8.819370 15.435213 0.106549 H 1.670728 7.226274 13.975542 0.098721 H 0.676426 6.869659 11.891275 0.119981 H 7.623904 9.794860 12.690415 0.118700 C 1.610973 1.476597 0.758071 0.204033 C 1.460762 2.842455 0.289196 -0.188025 C 2.046447 0.468698 16.227509 -0.193884 C 2.617137 -0.864403 15.982804 0.197196 C 3.394202 -1.159757 14.868799 -0.094784 C 3.712342 11.488460 14.584737 0.202222 C 4.572971 11.136043 13.499822 -0.193894 C 4.834899 9.814521 13.581961 -0.174722 C 4.168635 9.291629 14.733613 0.199530 C 4.163436 7.960891 15.161418 -0.076487 C 3.466286 7.457317 16.275423 0.180091 C 3.428892 6.058943 16.631357 -0.197593 C 2.621122 8.398544 0.552724 -0.197186 C 2.149471 9.731157 0.829942 0.179590 C 1.243642 10.038047 1.863520 -0.079507 C 0.896873 11.341362 2.267368 0.195438 C -0.003280 11.703684 3.331747 -0.179811 C -0.069124 13.061981 3.381373 -0.191678 C 0.963021 -0.337079 2.330683 0.207873 C 1.030280 1.008565 1.954214 -0.075163 C 3.675258 -0.047188 13.895115 0.106278 C 4.438927 1.050703 14.285273 -0.105583 C 4.589368 2.145845 13.433085 -0.066541 C 3.989551 2.148909 12.189027 -0.083427 C 3.242498 1.046102 11.774912 -0.069886 C 3.104561 -0.049776 12.632233 -0.157057 C 2.609678 1.053821 10.411069 0.671783 C 4.956547 7.015484 14.319497 0.094355 C 6.172750 6.504145 14.769548 -0.143477 C 6.993562 5.761049 13.924205 -0.075949 C 6.601309 5.516356 12.621966 -0.103077 C 5.353385 5.956629 12.182182 -0.017330 C 4.536464 6.698824 13.024103 -0.174139 C 4.914562 5.651011 10.780692 0.664540 C 0.514855 8.950915 2.582232 0.087645 C 9.187737 8.203742 1.901167 -0.151223 C 8.327998 7.367797 2.595922 -0.088022 C 8.399517 7.261587 3.976878 -0.116145 C 9.415714 7.922464 4.657944 -0.021953 C 0.656141 8.758654 3.961477 -0.172686 C -0.078956 7.759689 6.151839 0.614281 C 0.411244 2.002040 2.878274 0.091234 C 8.941664 2.773586 2.525762 -0.131645 C 8.429650 3.725054 3.393351 -0.088159 C 9.014633 3.932406 4.635698 -0.102385 C 0.472247 3.172900 5.020722 -0.006876 C 0.980747 2.201045 4.149711 -0.175354 C 1.143616 3.436589 6.326384 0.588374 C 7.732484 9.987564 16.354139 0.204033 C 7.882695 8.621706 16.823014 -0.188025 C 7.297010 10.995463 0.884701 -0.193884 C 6.726320 12.328564 1.129406 0.197195 C 5.949255 12.623918 2.243411 -0.094784 C 5.631115 -0.024299 2.527473 0.202222 C 4.770486 0.328118 3.612388 -0.193894 C 4.508558 1.649640 3.530249 -0.174722 C 5.174822 2.172532 2.378597 0.199529 C 5.180021 3.503270 1.950792 -0.076487 C 5.877171 4.006844 0.836787 0.180091 C 5.914565 5.405218 0.480853 -0.197594 C 6.722335 3.065617 16.559486 -0.197186 C 7.193986 1.733004 16.282268 0.179590 C 8.099815 1.426114 15.248690 -0.079507 C 8.446584 0.122799 14.844842 0.195438 C 9.346737 -0.239523 13.780463 -0.179811 C 9.412581 -1.597820 13.730837 -0.191678 C 8.597580 -2.117366 14.781527 0.207873 C 8.313177 10.455596 15.157996 -0.075162 C 5.668199 11.511349 3.217095 0.106278 C 4.904530 10.413458 2.826937 -0.105583 C 4.754089 9.318316 3.679125 -0.066541 C 5.353906 9.315252 4.923183 -0.083427 C 6.100959 10.418059 5.337298 -0.069886 C 6.238896 11.513937 4.479977 -0.157057 C 6.733779 10.410340 6.701141 0.671783 C 4.386910 4.448677 2.792713 0.094355 C 3.170707 4.960016 2.342662 -0.143477 C 2.349895 5.703112 3.188005 -0.075949 C 2.742148 5.947805 4.490244 -0.103077 C 3.990072 5.507532 4.930028 -0.017330 C 4.806993 4.765337 4.088107 -0.174139 C 4.428895 5.813150 6.331518 0.664540 C 8.828602 2.513246 14.529978 0.087645 C 0.155720 3.260419 15.211043 -0.151223 C 1.015459 4.096364 14.516288 -0.088022 C 0.943940 4.202574 13.135332 -0.116145 C -0.072257 3.541697 12.454266 -0.021953 C 8.687316 2.705507 13.150733 -0.172686 C 9.422413 3.704472 10.960371 0.614281 C 8.932213 9.462121 14.233936 0.091233 C 0.401793 8.690575 14.586448 -0.131645 C 0.913807 7.739107 13.718859 -0.088159 C 0.328824 7.531755 12.476512 -0.102385 C 8.871210 8.291261 12.091488 -0.006876 C 8.362710 9.263116 12.962499 -0.175354 C 8.199841 8.027572 10.785826 0.588375 N 2.257716 -1.724484 16.991398 -0.413371 N 3.500901 10.343697 15.307385 -0.297553 N 2.728478 10.650794 -0.011636 -0.421833 N 1.329293 12.519800 1.707799 -0.297915 N 7.085741 13.188645 0.120812 -0.413371 N 5.842556 1.120464 1.804825 -0.297553 N 6.690078 3.267812 0.011636 -0.421833 N 8.014164 -1.055639 15.404411 -0.297915 O 2.183987 -0.058079 9.943905 -0.466076 O 2.595481 2.115505 9.763029 -0.653785 O 3.704307 5.360445 10.593998 -0.688233 O 5.786336 5.684452 9.868269 -0.715409 O 8.630182 7.167090 6.760863 -0.714906 O 0.962889 8.191911 6.699772 -0.581836 O 0.615542 4.276544 7.117482 -0.634889 O 2.220380 2.843942 6.634917 -0.687259 O 7.159470 11.522240 7.168305 -0.466076 O 6.747976 9.348656 7.349181 -0.653785 O 5.639150 6.103716 6.518212 -0.688233 O 3.557121 5.779709 7.243941 -0.715409 O 0.713275 4.297071 10.351347 -0.714906 O 8.380568 3.272250 10.412438 -0.581835 O 8.727915 7.187617 9.994728 -0.634889 O 7.123077 8.620219 10.477293 -0.687259 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 Pr 2.476597 4.285846 8.779933 2.133324 164.961470 0.35739715E+04 0.12680017E+06 19.661372 15.820846 2.558135 2.448941 0.999566 86.203387 208.995952 0.657352 0.262627 -1.339931 -0.047815 0.046810 0.023278 0.070847 -0.158185 -0.052651 -0.011183 -0.183840 -0.418203 -0.179578 -0.073787 0.253365 24.787492 18.455690 3.922386 -1.635600 15.941126 -4.064535 39.965659 -0.000000 2 Pr 6.866860 7.178315 8.332277 2.133325 164.961402 0.35739698E+04 0.12680010E+06 19.661365 15.820841 2.558135 2.448941 0.999566 86.203381 208.995919 0.657352 0.262627 -1.339931 0.047815 -0.046810 -0.023278 0.070847 -0.158184 -0.052651 -0.011183 -0.183840 -0.418204 -0.179578 -0.073787 0.253365 24.787483 18.455685 3.922385 -1.635599 15.941121 -4.064533 39.965644 0.000003 3 H 0.989230 3.543998 0.725558 0.124611 0.994407 0.73747516E+01 0.71760297E+02 1.709119 1.640054 -1.105762 2.354101 0.996728 3.667346 10.611821 0.460224 1.367729 -0.689284 -0.017862 0.030632 0.014425 0.038281 -0.007967 -0.006237 0.004037 -0.023962 -0.017169 -0.014498 -0.004114 0.018613 1.738260 1.678166 -0.272606 -0.194166 1.902839 0.274153 1.633775 0.000000 4 H 2.126860 1.233508 15.669651 0.121669 1.027599 0.77212935E+01 0.76113412E+02 1.749936 1.679362 -1.303333 2.254772 0.995277 3.813626 11.161229 0.453634 1.369713 -0.688006 0.000178 0.030575 -0.019606 0.036321 -0.000403 -0.004118 -0.004530 -0.019812 0.009729 -0.012716 0.001626 0.011090 1.776085 1.533278 -0.010386 -0.056817 2.063854 -0.437302 1.731121 0.000001 5 H 4.903433 11.729562 12.835869 0.137725 1.106724 0.81654681E+01 0.79734560E+02 1.709275 1.631782 -0.885151 2.468034 0.999275 3.229271 8.713212 0.512939 1.222854 -0.724577 0.019793 0.018738 -0.029243 0.039976 0.001761 -0.015602 -0.005224 -0.008672 0.015938 -0.017730 0.000032 0.017698 1.707188 1.523370 0.116458 -0.202391 1.869831 -0.391514 1.728362 0.000004 6 H 5.371838 9.315190 12.977900 0.137108 1.048369 0.74909244E+01 0.73117847E+02 1.768454 1.649284 -1.259025 2.292832 0.995112 3.625620 10.480118 0.460820 1.361717 -0.690593 0.023719 -0.015467 -0.029035 0.040556 -0.005834 -0.011379 -0.000304 -0.007773 0.014960 -0.015041 0.002258 0.012783 1.825367 1.884130 -0.350479 -0.415771 1.859582 0.365333 1.732389 0.000002 7 H 3.923372 5.355766 16.225798 0.124872 1.045381 0.75150392E+01 0.73146071E+02 1.738978 1.632495 -1.099516 2.354877 0.997286 3.608476 10.292995 0.473197 1.329854 -0.697221 0.017990 -0.031367 -0.012861 0.038379 -0.005418 -0.007922 0.002528 -0.015786 -0.016274 -0.013407 -0.000229 0.013636 1.803082 1.782322 -0.400821 -0.200576 2.076541 0.254129 1.550383 0.000000 8 H 2.368536 7.599581 0.999353 0.124403 1.007342 0.71241847E+01 0.68708631E+02 1.717958 1.604900 -1.251259 2.281746 0.995947 3.692825 10.629548 0.468422 1.355789 -0.690968 -0.007904 -0.033527 0.012389 0.036606 0.002908 -0.008744 0.000379 -0.024565 -0.017731 -0.016722 0.001123 0.015599 1.781807 1.494537 0.146507 -0.105062 2.237475 -0.420886 1.613410 0.000000 9 H 9.166891 11.100494 3.898161 0.129836 1.065880 0.78246634E+01 0.77189953E+02 1.786390 1.685633 -1.157599 2.333971 0.996543 3.665447 10.641545 0.455952 1.361733 -0.690791 -0.020783 -0.020439 0.025209 0.038538 0.004953 -0.010381 -0.002290 -0.008731 0.014892 -0.013555 0.000672 0.012883 1.824675 1.726467 0.285055 -0.316460 2.040275 -0.417326 1.707282 0.000002 10 H 9.283054 -0.343291 4.004257 0.136449 1.089661 0.81358082E+01 0.80101422E+02 1.745648 1.669857 -0.947832 2.438129 0.998729 3.393995 9.474078 0.484036 1.285254 -0.709107 -0.023167 0.017170 0.028745 0.040716 -0.005795 -0.015747 0.003700 -0.003890 0.016428 -0.016581 -0.002448 0.019029 1.749021 1.677572 -0.186035 -0.310787 1.856719 0.324726 1.712774 0.000003 11 H 3.009363 10.289564 16.034141 0.284305 0.671745 0.44964350E+01 0.39433230E+02 1.410823 1.353148 -1.506093 2.220425 0.998603 3.245991 9.511092 0.457360 1.527051 -0.657443 -0.011640 -0.001652 0.018074 0.021562 -0.002569 -0.001314 -0.002913 -0.003074 -0.004242 -0.004653 0.000220 0.004433 1.421240 1.401907 0.000702 -0.295731 1.349722 -0.025181 1.512092 -0.000000 12 H 1.901263 12.580481 1.042134 0.284892 0.679992 0.45525211E+01 0.39997153E+02 1.416148 1.356726 -1.481093 2.231697 0.998852 3.223127 9.412685 0.459796 1.516225 -0.659467 0.016804 0.002580 -0.015388 0.022931 0.002271 -0.003409 0.000681 -0.000213 -0.019663 -0.007794 0.001919 0.005875 1.427538 1.453964 0.005748 -0.317632 1.349390 -0.023382 1.479260 -0.000000 13 H 4.860094 1.053739 15.137461 0.115026 1.006156 0.74879777E+01 0.73837496E+02 1.776623 1.689018 -1.501824 2.164700 0.991370 4.017853 12.072077 0.434769 1.428680 -0.675372 0.016232 0.000137 0.033113 0.036878 0.003613 0.004839 -0.000255 -0.009894 0.019194 -0.010620 0.002643 0.007978 1.804144 1.824003 0.089018 0.503670 1.470574 -0.009094 2.117856 0.000000 14 H 5.106810 2.892484 13.710303 0.113531 0.997393 0.71366259E+01 0.68710739E+02 1.699621 1.599725 -0.999008 2.401993 0.997165 3.618025 10.332488 0.473092 1.344712 -0.693877 0.020904 0.030661 0.011247 0.038776 0.007299 0.006582 -0.000700 -0.010331 0.004484 -0.012469 0.003262 0.009207 1.752017 1.748891 0.477252 0.198996 2.067809 0.146483 1.439352 0.000002 15 H 4.085681 2.900372 11.617479 0.107919 1.147523 0.84647466E+01 0.85207387E+02 1.873482 1.746800 -1.285652 2.260012 0.994528 3.880412 11.399729 0.450131 1.351772 -0.691692 0.008817 0.032141 -0.017983 0.037871 0.010672 -0.003167 -0.003474 -0.008335 -0.002857 -0.011027 -0.002413 0.013440 1.932833 1.531412 0.159011 0.004805 2.295650 -0.573067 1.971437 0.000002 16 H 2.611478 -0.808616 12.343037 0.119309 1.213255 0.96050845E+01 0.98729949E+02 1.881284 1.815850 -1.212303 2.308026 0.994499 3.668804 10.518059 0.462880 1.287330 -0.707707 -0.021627 -0.032557 -0.009594 0.040246 0.011828 0.004750 0.001697 -0.009426 -0.018777 -0.011512 -0.005085 0.016597 1.870428 1.803702 0.356391 0.132496 2.093919 0.056364 1.713664 0.000003 17 H 1.982625 0.037138 9.134498 0.441389 0.463099 0.26239836E+01 0.19491515E+02 1.011325 0.965215 -1.283460 2.488448 0.999760 1.832200 4.459336 0.619303 1.331430 -0.702060 -0.007897 -0.004286 -0.031151 0.032421 0.003911 0.007323 0.006292 -0.004613 0.039462 -0.011757 -0.005951 0.017708 1.031340 0.864607 0.025060 0.140794 0.860164 0.059575 1.369248 0.000006 18 H 6.445668 6.665284 15.664517 0.110181 1.002230 0.74887839E+01 0.72943177E+02 1.699350 1.634863 -1.097161 2.348890 0.996858 3.687407 10.576975 0.469840 1.338391 -0.694996 0.012866 0.003165 0.034487 0.036944 -0.009890 0.005680 -0.002108 0.013722 0.028476 -0.016807 0.002294 0.014513 1.718442 1.584848 0.061764 0.283637 1.536175 0.222104 2.034303 0.000000 19 H 7.822497 5.422860 14.244204 0.102558 1.093134 0.79962337E+01 0.79556318E+02 1.831705 1.710553 -1.278009 2.264093 0.992982 3.901486 11.490239 0.448640 1.372204 -0.687347 0.034794 -0.011635 0.012019 0.038607 -0.009525 0.004975 0.006447 0.014053 0.027369 -0.018704 0.006810 0.011894 1.920420 2.390176 -0.467617 0.277393 1.804086 -0.131376 1.566998 0.000001 20 H 7.178129 5.050348 12.028172 0.120266 0.963130 0.70285705E+01 0.68200143E+02 1.728973 1.639647 -1.361279 2.235692 0.992763 3.886125 11.572214 0.440071 1.434383 -0.674886 0.025534 -0.016373 -0.027994 0.041276 -0.003013 -0.001579 0.007339 0.013465 0.009628 -0.012144 0.003264 0.008880 1.774513 1.895232 -0.371551 -0.318022 1.669054 0.242794 1.759254 0.000001 21 H 3.685951 6.993048 12.719506 0.123501 1.110812 0.83865020E+01 0.84018220E+02 1.830250 1.737940 -1.232168 2.302051 0.994601 3.677656 10.692573 0.452682 1.350579 -0.693539 -0.034826 0.008948 -0.015114 0.039004 -0.004794 0.006429 -0.000845 0.017150 0.006007 -0.010885 -0.001817 0.012702 1.874334 2.429619 -0.259010 0.164283 1.599315 0.059505 1.594069 0.000002 22 H 9.120708 8.269880 0.954861 0.113295 0.973566 0.72375906E+01 0.69597293E+02 1.645230 1.592091 -0.910569 2.443911 0.998226 3.511469 9.868044 0.484992 1.313328 -0.701302 -0.005574 0.002622 -0.037273 0.037779 0.008143 0.005492 -0.002766 0.003790 0.037813 -0.015775 0.001545 0.014230 1.648759 1.447559 0.011966 0.121065 1.476528 -0.089106 2.022190 -0.000000 23 H 7.680958 6.859801 2.120203 0.099337 1.031874 0.73160237E+01 0.70593315E+02 1.705840 1.592820 -1.054946 2.358229 0.997050 3.681849 10.389583 0.488121 1.300438 -0.702516 -0.024547 -0.020172 -0.015743 0.035458 0.012453 -0.000008 -0.005774 0.005397 0.019965 -0.016942 0.004778 0.012164 1.773975 1.899973 0.458815 0.374560 1.819231 0.274557 1.602719 0.000001 24 H 7.760800 6.742390 4.452597 0.115707 0.988270 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0.68708631E+02 1.717958 1.604900 -1.251258 2.281746 0.995947 3.692825 10.629548 0.468422 1.355789 -0.690968 0.007904 0.033527 -0.012389 0.036606 0.002908 -0.008744 0.000379 -0.024565 -0.017731 -0.016722 0.001123 0.015599 1.781807 1.494537 0.146507 -0.105062 2.237475 -0.420886 1.613410 0.000000 36 H 0.176566 0.363667 13.214049 0.129836 1.065880 0.78246634E+01 0.77189953E+02 1.786390 1.685633 -1.157599 2.333971 0.996543 3.665447 10.641545 0.455952 1.361733 -0.690791 0.020783 0.020439 -0.025209 0.038538 0.004953 -0.010381 -0.002290 -0.008731 0.014892 -0.013555 0.000672 0.012883 1.824675 1.726467 0.285055 -0.316460 2.040275 -0.417326 1.707282 0.000002 37 H 0.060403 11.807452 13.107953 0.136449 1.089661 0.81358072E+01 0.80101406E+02 1.745648 1.669856 -0.947831 2.438129 0.998729 3.393995 9.474076 0.484036 1.285253 -0.709107 0.023167 -0.017170 -0.028745 0.040716 -0.005795 -0.015747 0.003700 -0.003890 0.016428 -0.016581 -0.002448 0.019029 1.749021 1.677572 -0.186035 -0.310787 1.856718 0.324726 1.712773 0.000003 38 H 6.334094 1.174597 1.078069 0.284305 0.671746 0.44964399E+01 0.39433279E+02 1.410823 1.353148 -1.506093 2.220425 0.998603 3.245992 9.511092 0.457361 1.527049 -0.657443 0.011640 0.001652 -0.018074 0.021562 -0.002569 -0.001314 -0.002913 -0.003074 -0.004242 -0.004653 0.000220 0.004433 1.421240 1.401907 0.000702 -0.295731 1.349722 -0.025181 1.512093 -0.000000 39 H 7.442194 -1.116320 16.070076 0.284892 0.679992 0.45525244E+01 0.39997187E+02 1.416148 1.356726 -1.481094 2.231697 0.998852 3.223128 9.412687 0.459796 1.516225 -0.659467 -0.016804 -0.002580 0.015388 0.022931 0.002271 -0.003409 0.000681 -0.000213 -0.019663 -0.007794 0.001919 0.005875 1.427538 1.453964 0.005748 -0.317632 1.349390 -0.023382 1.479261 -0.000000 40 H 4.483363 10.410422 1.974749 0.115026 1.006156 0.74879757E+01 0.73837476E+02 1.776623 1.689018 -1.501824 2.164700 0.991370 4.017853 12.072079 0.434769 1.428681 -0.675372 -0.016232 -0.000137 -0.033113 0.036878 0.003613 0.004839 -0.000255 -0.009894 0.019194 -0.010620 0.002643 0.007978 1.804145 1.824004 0.089018 0.503670 1.470574 -0.009094 2.117856 0.000000 41 H 4.236647 8.571677 3.401907 0.113531 0.997392 0.71366251E+01 0.68710732E+02 1.699621 1.599725 -0.999008 2.401993 0.997165 3.618025 10.332489 0.473092 1.344712 -0.693877 -0.020904 -0.030661 -0.011247 0.038776 0.007299 0.006582 -0.000700 -0.010331 0.004484 -0.012469 0.003262 0.009207 1.752017 1.748891 0.477252 0.198996 2.067809 0.146483 1.439352 0.000002 42 H 5.257776 8.563789 5.494731 0.107919 1.147523 0.84647459E+01 0.85207380E+02 1.873482 1.746800 -1.285651 2.260012 0.994528 3.880412 11.399730 0.450131 1.351772 -0.691692 -0.008817 -0.032141 0.017983 0.037871 0.010672 -0.003167 -0.003474 -0.008335 -0.002857 -0.011027 -0.002413 0.013440 1.932833 1.531412 0.159011 0.004805 2.295650 -0.573068 1.971437 0.000002 43 H 6.731979 12.272777 4.769173 0.119309 1.213255 0.96050847E+01 0.98729949E+02 1.881283 1.815850 -1.212303 2.308026 0.994499 3.668804 10.518058 0.462880 1.287330 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1.710553 -1.278009 2.264093 0.992982 3.901486 11.490239 0.448640 1.372204 -0.687347 -0.034794 0.011635 -0.012019 0.038607 -0.009525 0.004975 0.006447 0.014053 0.027369 -0.018704 0.006810 0.011894 1.920420 2.390176 -0.467617 0.277393 1.804086 -0.131376 1.566998 0.000001 47 H 2.165328 6.413813 5.084038 0.120266 0.963130 0.70285705E+01 0.68200143E+02 1.728973 1.639647 -1.361279 2.235692 0.992763 3.886125 11.572214 0.440071 1.434383 -0.674886 -0.025534 0.016373 0.027994 0.041276 -0.003013 -0.001579 0.007339 0.013465 0.009628 -0.012144 0.003264 0.008880 1.774513 1.895232 -0.371551 -0.318022 1.669054 0.242794 1.759254 0.000001 48 H 5.657506 4.471113 4.392704 0.123501 1.110812 0.83865014E+01 0.84018215E+02 1.830250 1.737940 -1.232168 2.302051 0.994601 3.677656 10.692574 0.452682 1.350579 -0.693539 0.034826 -0.008948 0.015114 0.039004 -0.004794 0.006429 -0.000845 0.017150 0.006007 -0.010885 -0.001817 0.012702 1.874335 2.429619 -0.259010 0.164283 1.599315 0.059505 1.594070 0.000002 49 H 0.222749 3.194281 16.157349 0.113295 0.973565 0.72375851E+01 0.69597232E+02 1.645230 1.592091 -0.910569 2.443911 0.998226 3.511468 9.868043 0.484992 1.313329 -0.701302 0.005574 -0.002622 0.037273 0.037779 0.008143 0.005492 -0.002766 0.003790 0.037813 -0.015775 0.001545 0.014230 1.648759 1.447559 0.011966 0.121065 1.476527 -0.089106 2.022190 -0.000000 50 H 1.662499 4.604360 14.992007 0.099337 1.031874 0.73160193E+01 0.70593263E+02 1.705840 1.592820 -1.054946 2.358229 0.997050 3.681848 10.389580 0.488121 1.300439 -0.702516 0.024547 0.020172 0.015743 0.035458 0.012453 -0.000008 -0.005774 0.005397 0.019965 -0.016942 0.004778 0.012164 1.773974 1.899973 0.458815 0.374560 1.819231 0.274557 1.602719 0.000001 51 H 1.582657 4.721771 12.659613 0.115707 0.988270 0.71796536E+01 0.69816895E+02 1.740309 1.643680 -1.273480 2.275808 0.993278 3.825341 11.286596 0.446361 1.411115 -0.679793 0.026630 0.022475 -0.018282 0.039351 0.013352 0.001523 -0.003717 0.004670 -0.006931 -0.013691 -0.001109 0.014800 1.792336 1.906634 0.339857 -0.299580 1.804538 -0.235537 1.665837 0.000002 52 H 7.989119 2.261946 12.681859 0.117089 1.322720 0.10952978E+02 0.11690538E+03 2.021195 1.960557 -1.488842 2.171139 0.992111 3.959785 11.751929 0.436060 1.316006 -0.700430 -0.029041 -0.016394 -0.019938 0.038854 0.010968 0.004296 0.003820 0.006973 -0.017946 -0.008740 -0.007251 0.015991 2.020951 2.243978 0.322212 0.274179 1.922556 0.029618 1.896318 0.000002 53 H 0.810422 8.819370 15.435213 0.106549 1.027732 0.77696760E+01 0.77227065E+02 1.790289 1.711679 -1.438996 2.182833 0.992378 4.078053 12.250498 0.435779 1.414076 -0.677976 0.014549 0.005294 0.030694 0.034378 -0.005454 -0.002080 0.006385 -0.007645 0.010694 -0.008579 -0.002327 0.010906 1.813453 1.860558 0.009295 0.416768 1.481464 0.131155 2.098336 0.000000 54 H 1.670728 7.226274 13.975542 0.098721 1.018291 0.72371307E+01 0.70376028E+02 1.759388 1.636202 -1.211290 2.292096 0.993552 3.881241 11.377332 0.454055 1.387199 -0.684064 0.029149 -0.022468 0.010031 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0.092451 -0.021671 0.004283 -0.012527 -0.017952 -0.276203 -0.093174 0.022675 0.070498 11.119079 15.972905 3.954244 2.728746 7.587111 1.353954 9.797220 0.000009 172 O 3.557121 5.779709 7.243941 -0.715409 47.106690 0.70517149E+03 0.18195390E+05 10.459965 8.301619 0.119594 2.031512 0.997263 31.134918 85.614708 0.647705 0.366490 -1.129769 0.007456 0.092849 -0.084234 0.125586 -0.050088 -0.068812 -0.027836 -0.060314 -0.158834 -0.117075 0.031140 0.085935 12.485143 12.095139 2.041489 -6.061479 6.911617 -2.029690 18.448672 0.000009 173 O 0.713275 4.297071 10.351347 -0.714906 50.905751 0.75395943E+03 0.19740788E+05 10.985913 8.576791 0.187349 2.062928 0.996446 30.837686 84.834737 0.639377 0.365875 -1.132623 -0.122835 0.013321 0.063773 0.139042 -0.013099 -0.034105 -0.006946 -0.044500 -0.152840 -0.068650 0.017292 0.051358 13.179049 14.572679 2.343255 -7.511331 8.403987 -2.857134 16.560482 0.000007 174 O 8.380568 3.272250 10.412438 -0.581835 29.740248 0.48512675E+03 0.11379355E+05 7.473509 6.747764 0.660579 2.231461 0.999133 28.371039 73.939951 0.741904 0.351962 -1.143341 0.013784 0.033819 0.001263 0.036542 -0.024327 0.031961 0.033872 0.005301 -0.317767 -0.120479 0.043037 0.077442 7.602590 9.332250 0.977700 1.947206 5.446915 0.514790 8.028606 0.000019 175 O 8.727915 7.187617 9.994728 -0.634889 38.897294 0.62248464E+03 0.15545345E+05 9.199767 7.797876 0.353945 2.139224 0.996121 29.310657 78.903193 0.669544 0.366315 -1.131605 0.063686 -0.001585 0.063185 0.089726 0.004329 -0.058434 0.014820 -0.098158 -0.066934 -0.090201 0.026858 0.063343 10.500460 7.538704 -1.724035 -1.128137 8.571612 3.850232 15.391064 0.000009 176 O 7.123077 8.620219 10.477293 -0.687259 33.563070 0.57485779E+03 0.14042572E+05 8.102325 7.322600 0.519155 2.167736 0.998968 29.873935 78.974525 0.716834 0.349785 -1.147233 0.029959 0.026652 0.082826 0.092022 -0.012531 -0.009986 -0.045715 0.059191 -0.202650 -0.091147 0.025228 0.065919 8.465513 9.107842 -1.592224 2.194095 6.234315 -0.224666 10.054384 0.000012 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000501 The total net atomic charge of the unit cell is 0.000005 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= 42385 The rms potential error without charges in kcal/mol is= 7.72377 The rms potential error with partial charges in kcal/mol is= 0.74781 The RRMSE value at monopole order= 0.09682 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.74597 The RRMSE value at monopole order with cloud penetration is= 0.09658 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.51524 The RRMSE value at dipole order= 0.06671 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.51191 The RRMSE value at dipole order with cloud penetration= 0.06628 ****************************************************** 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.