62 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.648200 0.000000 0.000000 }, { -0.648340 10.305927 0.000000 }, { -3.999912 -5.152911 11.151989 }] Cd 7.107135 3.747504 2.384184 0.788918 Cd 1.231925 1.377043 3.483547 0.852188 Cd -1.216885 -1.405430 8.767805 0.789120 Cd 0.907762 6.530026 7.668442 0.851701 H -0.996477 5.790924 5.107611 0.105495 H 1.647343 3.315447 6.448080 0.103413 H -3.569838 -0.331799 10.971327 0.111088 H 3.078558 2.147758 0.637894 0.100179 H 5.929117 -0.342136 4.405036 0.138347 H 4.983976 -0.316377 3.158243 0.122108 H -1.056237 -1.397469 3.113635 0.083696 H 5.977963 8.916697 1.875765 0.099442 H 5.427344 7.578999 4.268981 0.130292 H 4.491390 7.568687 3.017728 0.125527 H -0.672306 0.637965 6.044378 0.105839 H 1.971510 -1.837525 4.703909 0.104177 H 4.754174 4.821114 0.180662 0.112691 H 3.402744 -3.005159 10.514095 0.099346 H 5.604951 4.810838 6.746953 0.138004 H 4.659814 4.836609 7.993746 0.122171 H -1.380399 3.755518 8.038354 0.083087 H -2.346055 3.763768 9.276224 0.098577 H 5.751518 2.426048 6.883008 0.128805 H 4.815568 2.415748 8.134261 0.124706 C -0.450471 5.043745 5.203072 0.152929 C 0.982674 3.708100 5.930182 0.138626 C 0.908215 4.149167 0.248020 0.165161 C 2.336060 2.705309 0.691646 0.130550 C 6.444111 1.094504 3.060329 0.665462 C 5.911087 -0.261754 3.437489 -0.356330 C 6.013010 8.868264 2.843980 -0.135026 C 5.419970 7.586208 3.298089 -0.336534 C 6.076809 6.314455 2.816769 0.640181 C -0.126300 -0.109215 5.948917 0.151729 C 1.306843 -1.444866 5.221807 0.137996 C 1.232403 -1.003746 10.903969 0.160877 C 2.660246 -2.447608 10.460343 0.133048 C -2.528251 6.247491 8.091660 0.663095 C -3.061277 4.891229 7.714500 -0.355866 C -2.311011 3.715326 8.308009 -0.134207 C -2.904053 2.433266 7.853900 -0.333057 C -2.247212 1.161517 8.335220 0.637528 N 0.463440 3.136116 4.857806 -0.228724 N -0.484358 4.015210 4.388754 -0.152436 N 0.457566 4.906681 6.192476 -0.315741 N 1.510635 2.711497 1.710269 -0.206032 N 0.573065 3.661703 1.418979 -0.204036 N -1.998494 -1.568511 10.887687 -0.295171 N 0.787613 -2.016840 6.294183 -0.227455 N -0.160184 -1.137743 6.763235 -0.152569 N 0.781734 -0.246288 4.959513 -0.316588 N 1.834817 -2.441430 9.441720 -0.207617 N 0.897248 -1.491222 9.733010 -0.201568 N 6.325519 3.584403 0.264302 -0.294927 O -1.045747 1.226418 2.588823 -0.622954 O 5.694857 2.075629 3.241660 -0.574771 O 7.189983 6.325789 2.243780 -0.619330 O 5.479925 5.244701 3.070366 -0.606196 O -0.721567 -3.926518 8.563166 -0.621762 O -2.629165 -3.077313 7.910329 -0.573895 O -1.134036 1.172856 8.908209 -0.619760 O -2.844096 0.091761 8.081623 -0.603545 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 Cd 7.107135 3.747504 2.384184 0.788918 188.052584 0.49105817E+04 0.19256571E+06 25.803679 22.595796 1.031023 2.001663 0.997574 82.181896 224.113006 0.400596 0.389900 -1.189042 -0.085152 0.007511 0.024483 0.088919 -0.013216 -0.032400 -0.015572 -0.114153 -0.247038 -0.097458 -0.003105 0.100563 29.374701 24.886747 -0.741446 5.529914 28.104259 2.826132 35.133096 0.000035 2 Cd 1.231925 1.377043 3.483547 0.852188 161.405221 0.38764325E+04 0.14357572E+06 22.380129 19.254942 1.102604 2.038389 0.998496 79.345894 211.682254 0.461077 0.358660 -1.211677 0.019877 -0.040132 -0.040312 0.060256 -0.047567 0.095414 0.130592 0.299365 -0.300956 -0.253295 0.025383 0.227913 25.314036 19.521970 1.865224 -3.039531 27.205565 -10.643630 29.214572 0.000048 3 Cd -1.216885 -1.405430 8.767805 0.789120 188.044083 0.49106174E+04 0.19256361E+06 25.799513 22.593140 1.027257 2.000844 0.997495 82.168427 224.059600 0.400700 0.389806 -1.189138 -0.085077 0.006595 -0.024734 0.088845 -0.012670 0.033315 0.016735 -0.116316 -0.245664 -0.098082 -0.003371 0.101453 29.368526 24.879460 -0.739688 -5.536297 28.097265 -2.825532 35.128853 0.000035 4 Cd 0.907762 6.530026 7.668442 0.851701 161.443183 0.38770509E+04 0.14360349E+06 22.382789 19.255507 1.103943 2.038873 0.998481 79.354039 211.703407 0.461108 0.358624 -1.211714 0.020337 -0.039066 0.041559 0.060555 -0.048505 -0.095202 -0.131843 0.300672 -0.300999 -0.254961 0.026505 0.228456 25.318814 19.521730 1.867297 3.043082 27.209111 10.650488 29.225602 0.000048 5 H -0.996477 5.790924 5.107611 0.105495 1.013835 0.71088566E+01 0.68637947E+02 1.742928 1.617067 -1.190924 2.321090 0.995104 3.672124 10.633515 0.459890 1.379391 -0.686850 -0.034114 0.040310 -0.006727 0.053235 -0.018318 0.007048 0.002494 -0.006677 -0.014425 -0.019580 -0.001716 0.021297 1.794424 1.704341 -0.517603 0.090299 2.204939 -0.082264 1.473992 0.000005 6 H 1.647343 3.315447 6.448080 0.103413 1.192071 0.83111908E+01 0.81582659E+02 1.806436 1.651086 -0.783343 2.512868 0.999613 3.293526 8.933218 0.507299 1.230007 -0.722941 0.036124 -0.025020 0.031406 0.054012 -0.013269 0.014501 0.002741 -0.006080 -0.001176 -0.021870 0.004262 0.017607 1.862859 2.168656 -0.367728 0.506382 1.661572 -0.258313 1.758349 0.000014 7 H -3.569838 -0.331799 10.971327 0.111088 1.146513 0.82479564E+01 0.81523541E+02 1.813261 1.685664 -0.958042 2.437075 0.998182 3.424586 9.593361 0.479670 1.291894 -0.707850 -0.025804 0.043031 -0.024783 0.055962 -0.015671 -0.000501 -0.010809 -0.007544 -0.008227 -0.018387 -0.002162 0.020549 1.848318 1.796401 -0.379505 0.205437 1.998108 -0.421973 1.750444 0.000006 8 H 3.078558 2.147758 0.637894 0.100179 1.255870 0.90232419E+01 0.90967709E+02 1.908989 1.749225 -0.952447 2.431397 0.997828 3.495762 9.803690 0.477773 1.271627 -0.712565 0.045251 -0.030301 -0.006718 0.054871 -0.019420 -0.006671 -0.005368 0.007856 -0.009516 -0.021975 0.000440 0.021535 1.971798 2.505178 -0.571886 -0.119512 1.839350 0.036115 1.570865 0.000008 9 H 5.929117 -0.342136 4.405036 0.138347 1.016695 0.79840179E+01 0.78709892E+02 1.707540 1.679513 -0.911359 2.448534 0.997590 3.523787 10.038183 0.468945 1.324879 -0.699523 0.004820 -0.009476 0.022596 0.024972 -0.002333 0.000922 0.000021 -0.010338 0.020228 -0.009094 0.002293 0.006801 1.715757 1.429894 -0.009619 0.083554 1.543778 -0.028413 2.173598 0.000007 10 H 4.983976 -0.316377 3.158243 0.122108 1.133078 0.88121911E+01 0.87752168E+02 1.734821 1.684152 -0.922886 2.424872 0.998727 3.454557 9.429324 0.509592 1.207007 -0.726554 -0.013025 -0.007365 -0.015714 0.021699 0.001020 0.007579 0.002652 0.000718 0.009712 -0.007045 -0.002501 0.009546 1.753337 2.215223 -0.005188 0.233115 1.579367 -0.004557 1.465421 0.000007 11 H -1.056237 -1.397469 3.113635 0.083696 1.288908 0.10886872E+02 0.11610836E+03 1.989573 1.950135 -1.405211 2.195193 0.991090 4.128481 12.276849 0.438418 1.309958 -0.700728 0.021575 -0.003840 0.014285 0.026158 -0.000757 0.005424 -0.003215 0.009580 -0.001692 -0.006768 -0.002016 0.008784 1.988261 2.418754 0.086740 0.366614 1.831413 0.048129 1.714616 0.000005 12 H 5.977963 8.916697 1.875765 0.099442 1.168092 0.92960486E+01 0.93172087E+02 1.733274 1.703156 -0.695859 2.536213 0.999282 3.383077 9.058153 0.522248 1.170150 -0.737267 -0.008765 -0.002717 -0.028904 0.030325 0.000100 0.004810 -0.000386 -0.006599 0.019807 -0.008173 -0.000010 0.008182 1.729710 1.381029 -0.007473 0.073238 1.572496 -0.051291 2.235607 0.000006 13 H 5.427344 7.578999 4.268981 0.130292 1.001937 0.77838663E+01 0.75901426E+02 1.661788 1.634890 -0.733739 2.525315 0.999357 3.442188 9.606855 0.487796 1.287695 -0.707765 0.007270 0.007199 0.021943 0.024211 0.001876 0.004753 -0.000260 -0.007073 0.018048 -0.008523 0.000894 0.007630 1.668324 1.366844 -0.021166 0.046977 1.548863 -0.035143 2.089264 0.000008 14 H 4.491390 7.568687 3.017728 0.125527 1.120314 0.87102695E+01 0.85909212E+02 1.682529 1.644212 -0.817752 2.479759 0.999179 3.314260 8.808667 0.533559 1.163899 -0.738107 -0.015849 0.003693 -0.016100 0.022892 0.001096 0.008709 -0.001842 0.000818 0.002855 -0.008818 -0.000383 0.009201 1.691404 2.088358 0.030363 0.215852 1.555412 0.038612 1.430441 0.000009 15 H -0.672306 0.637965 6.044378 0.105839 1.012658 0.70960185E+01 0.68448230E+02 1.737944 1.612825 -1.105696 2.359189 0.996244 3.662942 10.584243 0.461921 1.374646 -0.687791 -0.034851 0.039888 0.007016 0.053431 -0.018122 -0.006942 -0.002524 -0.007120 -0.014021 -0.019449 -0.001605 0.021054 1.789102 1.699486 -0.515206 -0.089853 2.197721 0.081958 1.470100 0.000005 16 H 1.971510 -1.837525 4.703909 0.104177 1.188588 0.82811581E+01 0.81199038E+02 1.801372 1.646910 -0.785438 2.512001 0.999616 3.287944 8.907725 0.508588 1.228231 -0.723338 0.036226 -0.024486 -0.031324 0.053787 -0.013410 -0.014421 -0.002735 -0.005935 -0.001105 -0.021872 0.004199 0.017673 1.857428 2.161806 -0.366014 -0.504059 1.657052 0.257192 1.753428 0.000014 17 H 4.754174 4.821114 0.180662 0.112691 1.145505 0.82417793E+01 0.81477570E+02 1.815139 1.687265 -0.966944 2.434339 0.998071 3.423967 9.604192 0.478313 1.295320 -0.707118 -0.025186 0.042848 0.024479 0.055403 -0.015789 0.000385 0.010839 -0.007730 -0.008030 -0.018446 -0.002268 0.020714 1.850302 1.798360 -0.380148 -0.205732 2.000306 0.422629 1.752241 0.000006 18 H 3.402744 -3.005159 10.514095 0.099346 1.259098 0.90501699E+01 0.91304321E+02 1.911894 1.751541 -0.949857 2.432072 0.997869 3.500769 9.820232 0.477591 1.271204 -0.712646 0.045571 -0.030292 0.006410 0.055094 -0.019552 0.006731 0.005143 0.007623 -0.009634 -0.021961 0.000275 0.021686 1.974941 2.509850 -0.573547 0.119909 1.842119 -0.036250 1.572855 0.000008 19 H 5.604951 4.810838 6.746953 0.138004 1.016393 0.79808976E+01 0.78670159E+02 1.707180 1.679175 -0.912433 2.448039 0.997553 3.523307 10.035709 0.469004 1.324865 -0.699536 0.004675 -0.009536 -0.022720 0.025080 -0.002497 -0.000851 -0.000054 -0.010419 0.020773 -0.009283 0.002311 0.006972 1.715377 1.429613 -0.009588 -0.083637 1.543377 0.028470 2.173142 0.000007 20 H 4.659814 4.836609 7.993746 0.122171 1.133941 0.88219258E+01 0.87883668E+02 1.736674 1.685872 -0.933330 2.420438 0.998677 3.455802 9.438194 0.508914 1.208140 -0.726298 -0.013274 -0.007463 0.015366 0.021633 0.000979 -0.007621 -0.002642 0.001013 0.010897 -0.006988 -0.002794 0.009782 1.755233 2.218024 -0.005136 -0.233488 1.580958 0.004581 1.466718 0.000007 21 H -1.380399 3.755518 8.038354 0.083087 1.290966 0.10906674E+02 0.11635451E+03 1.990250 1.950712 -1.403042 2.195728 0.991123 4.131454 12.281364 0.438824 1.308354 -0.701050 0.021630 -0.004372 -0.014310 0.026301 -0.000524 -0.005434 0.003231 0.009905 -0.001401 -0.006955 -0.001875 0.008830 1.988955 2.419998 0.086800 -0.366929 1.831836 -0.048157 1.715030 0.000005 22 H -2.346055 3.763768 9.276224 0.098577 1.170833 0.93222274E+01 0.93486470E+02 1.734607 1.704387 -0.685655 2.539483 0.999298 3.388394 9.070567 0.522672 1.168551 -0.737628 -0.008734 -0.002606 0.029392 0.030773 0.000119 -0.004623 0.000389 -0.006686 0.020192 -0.008151 -0.000030 0.008181 1.731048 1.381838 -0.007486 -0.073283 1.573562 0.051359 2.237744 0.000006 23 H 5.751518 2.426048 6.883008 0.128805 1.006468 0.78281864E+01 0.76440560E+02 1.666558 1.639310 -0.735108 2.524086 0.999362 3.451461 9.638879 0.487249 1.287337 -0.707828 0.007299 0.007273 -0.022648 0.024882 0.001898 -0.004540 0.000355 -0.007141 0.018059 -0.008453 0.000959 0.007494 1.673168 1.370033 -0.021246 -0.047318 1.552853 0.035245 2.096617 0.000008 24 H 4.815568 2.415748 8.134261 0.124706 1.124996 0.87559809E+01 0.86474003E+02 1.687229 1.648502 -0.821557 2.477103 0.999167 3.321502 8.834023 0.532868 1.163873 -0.738104 -0.016056 0.003685 0.016066 0.023010 0.001132 -0.008729 0.001903 0.001326 0.003410 -0.008735 -0.000661 0.009396 1.696207 2.095402 0.030461 -0.217126 1.559313 -0.038794 1.433906 0.000010 25 C -0.450471 5.043745 5.203072 0.152929 23.899826 0.31186336E+03 0.68110827E+04 7.455238 6.063537 0.117470 2.066760 0.999028 25.670689 73.340241 0.634359 0.442098 -1.038623 0.031757 -0.033953 0.026724 0.053624 -0.004569 -0.029480 -0.036100 0.038261 -0.018441 -0.054740 0.008927 0.045813 8.167255 6.643753 -2.345879 1.551486 10.034761 1.728755 7.823253 0.000018 26 C 0.982674 3.708100 5.930182 0.138626 23.256754 0.29259488E+03 0.62463820E+04 7.057356 5.684913 0.414429 2.146241 0.999603 25.329307 69.967467 0.692679 0.414202 -1.062919 -0.044083 0.028746 -0.006067 0.052976 -0.004460 -0.008173 -0.045214 0.051186 -0.014084 -0.060963 0.026591 0.034373 7.661585 7.391658 -1.985618 2.395113 8.136335 0.823132 7.456761 0.000023 27 C 0.908215 4.149167 0.248020 0.165161 23.048428 0.28703605E+03 0.61302899E+04 7.183512 5.748676 0.197437 2.095941 0.999524 25.050806 70.402088 0.664249 0.431748 -1.046478 0.041567 -0.016478 0.007708 0.045374 0.012595 0.033621 0.012397 -0.038522 -0.058500 -0.048514 0.005991 0.042523 7.916127 8.412042 -2.014470 -1.456857 6.678520 -2.104482 8.657818 0.000018 28 C 2.336060 2.705309 0.691646 0.130550 24.295223 0.29999844E+03 0.64593131E+04 7.327399 5.782438 0.348142 2.123242 0.999854 25.705614 71.844816 0.680620 0.417960 -1.058101 -0.024666 0.045277 -0.012000 0.052938 -0.003625 0.022945 0.041992 0.002191 -0.099818 -0.063294 0.020249 0.043045 8.173760 10.001182 -2.343223 -2.351245 6.079617 -1.123162 8.440482 0.000018 29 C 6.444111 1.094504 3.060329 0.665462 20.088938 0.23502270E+03 0.48074000E+04 6.935245 5.509419 -0.051733 2.052897 0.999754 21.675208 60.958195 0.618262 0.484321 -1.009932 0.021761 0.022837 -0.025284 0.040427 0.010202 0.049649 0.022306 -0.011486 0.263188 -0.066007 -0.041858 0.107865 7.809913 7.245193 0.601478 -1.050442 11.695065 -1.294414 4.489480 0.000012 30 C 5.911087 -0.261754 3.437489 -0.356330 31.379807 0.47581253E+03 0.11483211E+05 8.720874 7.219477 -0.188008 1.912905 0.997853 31.425234 92.625478 0.617834 0.410778 -1.063967 0.043014 -0.070490 -0.041996 0.092643 -0.012783 0.015610 0.009809 -0.031138 0.046793 -0.034461 0.011110 0.023351 9.954847 7.402710 0.039820 -0.144763 15.722415 -0.253087 6.739416 0.000023 31 C 6.013010 8.868264 2.843980 -0.135026 26.167701 0.39468554E+03 0.91517212E+04 7.864081 6.664612 -0.305728 1.887361 0.999341 29.555399 87.285021 0.625929 0.422017 -1.049729 -0.089141 -0.014301 0.061320 0.109137 -0.014756 0.015834 0.005340 -0.071475 -0.025077 -0.042532 -0.000409 0.042941 8.841773 6.290842 -0.063749 0.047186 14.002011 0.257495 6.232467 0.000016 32 C 5.419970 7.586208 3.298089 -0.336534 31.269245 0.45221659E+03 0.10761710E+05 8.694631 7.017947 -0.070377 1.955319 0.998547 30.705128 89.485657 0.630183 0.408418 -1.066900 0.048124 0.068973 -0.039306 0.092834 0.014425 0.029526 -0.006763 -0.024076 0.044744 -0.041890 0.009933 0.031957 10.136809 6.950752 -0.720673 -0.245640 16.845670 0.809080 6.614004 0.000020 33 C 6.076809 6.314455 2.816769 0.640181 20.419002 0.24215600E+03 0.49784021E+04 6.978318 5.559981 0.009144 2.069438 0.999759 21.828725 61.060135 0.622341 0.478721 -1.015329 0.007109 -0.022601 -0.018567 0.030102 -0.011998 0.069732 -0.007998 -0.003040 0.187537 -0.070766 -0.029792 0.100558 7.883659 6.573341 -1.127709 -1.383723 12.145394 1.371175 4.932242 0.000016 34 C -0.126300 -0.109215 5.948917 0.151729 23.903211 0.31194833E+03 0.68128016E+04 7.453279 6.063314 0.116723 2.066428 0.998959 25.674717 73.329886 0.634592 0.441945 -1.038804 0.032174 -0.033024 -0.027214 0.053538 -0.003256 0.030087 0.036051 0.036175 -0.020387 -0.054190 0.007735 0.046455 8.164372 6.640724 -2.342054 -1.551132 10.029383 -1.729679 7.823009 0.000018 35 C 1.306843 -1.444866 5.221807 0.137996 23.259709 0.29270215E+03 0.62488314E+04 7.056250 5.685288 0.423739 2.148860 0.999611 25.331854 69.960283 0.692824 0.414105 -1.063051 -0.044075 0.029978 0.006309 0.053676 -0.004015 0.008662 0.044939 0.046905 -0.016948 -0.059574 0.025002 0.034572 7.659783 7.387986 -1.983246 -2.392812 8.135478 -0.825253 7.455885 0.000023 36 C 1.232403 -1.003746 10.903969 0.160877 23.096551 0.28779758E+03 0.61494658E+04 7.185903 5.750017 0.199766 2.095891 0.999496 25.089020 70.482704 0.665386 0.430807 -1.047247 0.042335 -0.016486 -0.006738 0.045929 0.013096 -0.033533 -0.013893 -0.036908 -0.058244 -0.048095 0.004622 0.043474 7.918984 8.413773 -2.015746 1.455886 6.681896 2.106953 8.661282 0.000019 37 C 2.660246 -2.447608 10.460343 0.133048 24.237976 0.29907984E+03 0.64348063E+04 7.316970 5.773991 0.352695 2.125210 0.999860 25.666761 71.717418 0.681022 0.418019 -1.058029 -0.025188 0.044921 0.012110 0.052906 -0.004902 -0.022262 -0.042056 0.002244 -0.098318 -0.063072 0.020969 0.042102 8.161862 9.986475 -2.341276 2.345802 6.072749 1.121538 8.426361 0.000018 38 C -2.528251 6.247491 8.091660 0.663095 20.114289 0.23538547E+03 0.48163376E+04 6.938597 5.512075 -0.053009 2.052467 0.999760 21.691435 60.999378 0.618425 0.484041 -1.010149 0.021212 0.023024 0.025815 0.040577 0.011404 -0.050973 -0.021009 -0.011475 0.265449 -0.067432 -0.041546 0.108977 7.813377 7.249241 0.602449 1.051192 11.699694 1.295181 4.491198 0.000012 39 C -3.061277 4.891229 7.714500 -0.355866 31.378863 0.47588186E+03 0.11484726E+05 8.717551 7.217740 -0.183064 1.914010 0.997932 31.427878 92.617445 0.618230 0.410520 -1.064187 0.043658 -0.070358 0.041766 0.092740 -0.012133 -0.015980 -0.009848 -0.031949 0.048092 -0.034716 0.010754 0.023961 9.949552 7.401633 0.040687 0.144259 15.709991 0.253360 6.737032 0.000024 40 C -2.311011 3.715326 8.308009 -0.134207 26.141840 0.39425110E+03 0.91385664E+04 7.857065 6.659818 -0.303501 1.887968 0.999325 29.537311 87.199298 0.626351 0.421874 -1.049882 -0.087378 -0.013426 -0.061009 0.107412 -0.014943 -0.016620 -0.005497 -0.070831 -0.022607 -0.043162 0.000860 0.042302 8.832397 6.287134 -0.062920 -0.046978 13.981507 -0.256024 6.228550 0.000016 41 C -2.904053 2.433266 7.853900 -0.333057 31.171247 0.45057550E+03 0.10712983E+05 8.675009 7.003985 -0.067499 1.956744 0.998572 30.655589 89.302862 0.630971 0.408276 -1.066986 0.046920 0.069036 0.038957 0.092115 0.013670 -0.029851 0.007448 -0.025144 0.048501 -0.042476 0.009647 0.032829 10.110906 6.939750 -0.718031 0.243850 16.788555 -0.805858 6.604412 0.000020 42 C -2.247212 1.161517 8.335220 0.637528 20.442235 0.24252271E+03 0.49875075E+04 6.981319 5.562676 0.010056 2.069369 0.999749 21.845438 61.103671 0.622485 0.478461 -1.015532 0.008942 -0.020636 0.019127 0.029524 -0.012521 -0.069929 0.007974 -0.001987 0.188057 -0.070732 -0.030256 0.100988 7.886496 6.576580 -1.129044 1.385131 12.148738 -1.372364 4.934169 0.000016 43 N 0.463440 3.136116 4.857806 -0.228724 33.626436 0.51836958E+03 0.12468587E+05 8.606413 7.309649 0.485859 2.173972 0.999089 27.854073 75.596043 0.658785 0.386531 -1.107348 -0.078436 0.164078 0.030249 0.184360 -0.019958 0.042782 -0.030415 0.079554 0.074107 -0.063048 -0.015510 0.078559 9.369243 7.073601 -1.302178 1.710382 10.994791 2.816135 10.039338 0.000015 44 N -0.484358 4.015210 4.388754 -0.152436 32.624679 0.47548790E+03 0.11225039E+05 8.536035 7.052539 0.162024 2.089147 0.998936 26.828642 72.813747 0.661416 0.392268 -1.100117 0.114099 -0.019235 0.120896 0.167345 -0.052555 -0.016115 -0.018364 -0.040314 -0.122101 -0.062264 -0.014694 0.076958 9.559065 7.168985 -1.043956 2.622359 9.896261 2.902934 11.611950 0.000011 45 N 0.457566 4.906681 6.192476 -0.315741 36.585744 0.54297823E+03 0.13208218E+05 9.067797 7.426185 0.322024 2.107718 0.999420 28.671880 78.165169 0.661095 0.380873 -1.111826 -0.043032 -0.077609 -0.084262 0.122373 -0.044974 0.019649 -0.013793 -0.002009 -0.068246 -0.036215 -0.026664 0.062879 10.179534 7.633176 -1.129949 1.746521 12.460436 4.071080 10.444989 0.000018 46 N 1.510635 2.711497 1.710269 -0.206032 35.480753 0.49011711E+03 0.11629390E+05 8.904643 7.052790 0.411857 2.143734 0.999697 27.716381 74.803695 0.678259 0.380586 -1.111227 -0.056379 0.113966 -0.102355 0.163228 -0.027190 -0.028173 0.005230 0.036602 -0.126773 -0.051238 -0.009957 0.061194 10.261818 10.142532 -0.778792 -3.687539 7.323776 -2.995379 13.319147 0.000014 47 N 0.573065 3.661703 1.418979 -0.204036 34.161494 0.49991877E+03 0.11962246E+05 8.820365 7.237841 0.143698 2.064166 0.998753 27.890061 76.451240 0.651393 0.392961 -1.098556 0.151078 -0.075268 -0.069934 0.182703 -0.018289 0.056798 -0.051034 -0.042777 -0.094834 -0.084632 -0.002406 0.087037 9.956298 11.135515 -1.380692 -3.456636 6.789811 -1.700213 11.943569 0.000008 48 N -1.998494 -1.568511 10.887687 -0.295171 36.908702 0.53778922E+03 0.13085416E+05 9.272833 7.486255 0.121429 2.059781 0.998314 28.307203 77.855183 0.644143 0.390794 -1.101764 -0.061536 -0.017515 0.102370 0.120719 -0.047703 0.034451 -0.001229 -0.026223 -0.064564 -0.059570 -0.006571 0.066141 10.684996 11.148609 -1.427965 -4.280853 7.096759 -1.940736 13.809621 0.000012 49 N 0.787613 -2.016840 6.294183 -0.227455 33.602328 0.51792327E+03 0.12455415E+05 8.603211 7.307378 0.487540 2.174471 0.999055 27.840760 75.557381 0.658756 0.386624 -1.107260 -0.078219 0.165234 -0.030670 0.185368 -0.019625 -0.042734 0.030486 0.078998 0.076380 -0.063075 -0.015402 0.078476 9.365476 7.070585 -1.301743 -1.708457 10.990791 -2.815288 10.035052 0.000015 50 N -0.160184 -1.137743 6.763235 -0.152569 32.642484 0.47581352E+03 0.11235020E+05 8.539900 7.055776 0.163429 2.089347 0.998971 26.838008 72.854461 0.661127 0.392359 -1.100017 0.113438 -0.018391 -0.120515 0.166524 -0.052355 0.016734 0.018571 -0.041841 -0.122282 -0.062907 -0.014172 0.077079 9.563301 7.172453 -1.043343 -2.624997 9.898741 -2.904350 11.618708 0.000011 51 N 0.781734 -0.246288 4.959513 -0.316588 36.618485 0.54358363E+03 0.13226686E+05 9.072583 7.430033 0.319693 2.106931 0.999480 28.689795 78.226178 0.660960 0.380843 -1.111843 -0.044853 -0.077875 0.084410 0.123294 -0.044971 -0.020255 0.015199 -0.002422 -0.066778 -0.036046 -0.027389 0.063435 10.185168 7.635117 -1.127830 -1.747026 12.467536 -4.076770 10.452852 0.000018 52 N 1.834817 -2.441430 9.441720 -0.207617 35.616946 0.49231566E+03 0.11696626E+05 8.933670 7.073398 0.401174 2.139783 0.999686 27.770204 75.038995 0.676465 0.381104 -1.110660 -0.056756 0.114231 0.102092 0.163379 -0.027378 0.028040 -0.005442 0.036796 -0.127486 -0.051333 -0.010139 0.061472 10.297527 10.174764 -0.779663 3.702517 7.347397 3.010270 13.370421 0.000014 53 N 0.897248 -1.491222 9.733010 -0.201568 34.034409 0.49768374E+03 0.11894194E+05 8.795649 7.219452 0.144836 2.065223 0.998768 27.831102 76.216987 0.652587 0.392723 -1.098838 0.151251 -0.074876 0.071510 0.183295 -0.017613 -0.057016 0.051025 -0.042549 -0.093794 -0.084808 -0.001824 0.086632 9.926417 11.097822 -1.376576 3.440172 6.773803 1.697160 11.907624 0.000008 54 N 6.325519 3.584403 0.264302 -0.294927 36.915598 0.53788421E+03 0.13088628E+05 9.275544 7.488231 0.120047 2.059420 0.998304 28.307775 77.865708 0.643872 0.390932 -1.101641 -0.061742 -0.016934 -0.102238 0.120629 -0.047667 -0.034324 0.001270 -0.024645 -0.064658 -0.059170 -0.006833 0.066003 10.688303 11.150816 -1.428525 4.281134 7.099697 1.942854 13.814395 0.000012 55 O -1.045747 1.226418 2.588823 -0.622954 35.661881 0.61282673E+03 0.15251106E+05 8.605628 7.726414 0.203785 2.101309 0.994640 28.947815 77.902292 0.673741 0.365300 -1.131896 -0.031149 0.004125 -0.001920 0.031480 0.036166 0.009415 -0.004214 0.120552 0.051214 -0.079280 0.016141 0.063138 9.070744 11.828758 2.123693 -1.555974 8.577575 -1.403828 6.805898 0.000017 56 O 5.694857 2.075629 3.241660 -0.574771 31.664728 0.51739606E+03 0.12307365E+05 7.829735 6.971693 0.521071 2.203049 0.998836 27.835024 72.552927 0.730936 0.352277 -1.145489 0.035655 0.029186 -0.008395 0.046836 -0.052474 0.029654 0.013105 -0.127066 0.051467 -0.099915 0.025987 0.073928 8.344616 7.790638 -2.321631 -0.211799 11.681724 -0.262266 5.561485 0.000029 57 O 7.189983 6.325789 2.243780 -0.619330 29.704310 0.51815332E+03 0.12341909E+05 7.453319 6.974828 0.605742 2.217260 0.997688 28.633542 74.922480 0.730368 0.352079 -1.144534 -0.028101 -0.016327 0.001262 0.032525 -0.036644 -0.013991 0.006993 0.104687 0.077241 -0.076829 0.018480 0.058350 7.570672 8.668718 -1.028150 -2.081187 7.523316 0.824212 6.519984 0.000027 58 O 5.479925 5.244701 3.070366 -0.606196 32.541536 0.52908259E+03 0.12673384E+05 8.015492 7.066821 0.457568 2.177672 0.997489 28.351954 74.494894 0.722405 0.353961 -1.142539 0.040250 -0.006968 -0.024147 0.047452 0.021716 0.044369 -0.014460 -0.145857 -0.026455 -0.096035 0.014712 0.081322 8.617289 6.981236 1.521628 -0.240340 12.949293 0.127511 5.921339 0.000028 59 O -0.721567 -3.926518 8.563166 -0.621762 35.611677 0.61170110E+03 0.15215850E+05 8.597514 7.719355 0.209462 2.103550 0.994667 28.923548 77.814336 0.674055 0.365304 -1.131912 -0.031979 0.002829 0.001222 0.032127 0.036476 -0.009196 0.004319 0.120705 0.050985 -0.079474 0.016164 0.063310 9.061879 11.818663 2.121369 1.555285 8.567313 1.401784 6.799662 0.000017 60 O -2.629165 -3.077313 7.910329 -0.573895 31.637785 0.51684615E+03 0.12290931E+05 7.824753 6.967732 0.520304 2.202943 0.998853 27.826020 72.517924 0.731189 0.352252 -1.145518 0.036514 0.027486 0.008159 0.046426 -0.053960 -0.030060 -0.012650 -0.126849 0.051289 -0.100823 0.026055 0.074768 8.338703 7.785437 -2.320092 0.211355 11.672707 0.261804 5.557965 0.000028 61 O -1.134036 1.172856 8.908209 -0.619760 29.724514 0.51862379E+03 0.12356254E+05 7.457682 6.978895 0.603724 2.216655 0.997665 28.642266 74.961480 0.729994 0.352170 -1.144429 -0.027897 -0.016628 -0.000863 0.032488 -0.036315 0.013558 -0.006818 0.105063 0.077844 -0.076896 0.018984 0.057912 7.574983 8.673825 -1.028494 2.082643 7.527815 -0.824680 6.523309 0.000027 62 O -2.844096 0.091761 8.081623 -0.603545 32.490671 0.52810095E+03 0.12644037E+05 8.007203 7.060561 0.461505 2.179016 0.997491 28.329621 74.419796 0.722677 0.353991 -1.142511 0.042005 -0.004762 0.024766 0.048994 0.022938 -0.043922 0.015003 -0.147190 -0.029716 -0.096372 0.013480 0.082891 8.607172 6.974072 1.520522 0.240173 12.932202 -0.126602 5.915242 0.000028 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.001008 The total net atomic charge of the unit cell is 0.000002 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= 14594 The rms potential error without charges in kcal/mol is= 7.89150 The rms potential error with partial charges in kcal/mol is= 2.06523 The RRMSE value at monopole order= 0.26170 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.08374 The RRMSE value at monopole order with cloud penetration is= 0.26405 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.46003 The RRMSE value at dipole order= 0.05829 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.47131 The RRMSE value at dipole order with cloud penetration= 0.05972 ****************************************************** 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.