63 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.571300 0.000000 0.000000 }, { -3.624286 11.162359 0.000000 }, { -5.635376 -2.546437 12.134058 }] Zn -5.013816 0.182791 11.571159 0.826945 Zn 7.325454 8.433131 0.562899 0.826944 Zn -1.812143 5.581179 0.000000 0.459623 H 4.270452 10.309519 0.303351 0.096985 H -3.218128 2.726148 6.977083 0.118466 H -0.582853 5.609787 5.305010 0.119104 H 5.054777 4.950520 7.212484 0.117566 H 2.472771 3.149308 4.583034 0.119438 H -0.090978 -0.329529 11.665683 0.116256 H -1.958814 -1.693597 11.830707 0.096985 H 5.529766 5.889774 5.156975 0.118466 H 2.894491 3.006135 6.829048 0.119105 H -2.743139 3.665402 4.921574 0.117567 H -0.161133 5.466614 7.551024 0.119438 H 2.402616 8.945451 0.468375 0.116256 C 2.435169 -0.822920 11.942340 0.240754 C -5.278330 3.132863 8.592126 0.246931 C 0.626514 4.467006 3.250714 0.245173 C -4.938714 3.729393 7.297422 0.045121 C 0.910041 4.405439 4.698307 0.044957 C 3.421479 10.668641 0.177157 -0.128673 C -3.793441 3.359543 6.613062 -0.118561 C 0.122538 5.085120 5.608362 -0.122830 C 5.816731 4.682275 6.751390 -0.125179 C 1.263176 -1.714757 12.027278 0.060336 C 1.939357 3.622071 5.181243 -0.121805 C 0.020862 -1.232358 11.856188 -0.119108 C -0.123531 9.438842 0.191718 0.240755 C 7.589968 5.483059 3.541932 0.246931 C 1.685124 4.148916 8.883344 0.245173 C 7.250352 4.886529 4.836636 0.045120 C 1.401597 4.210483 7.435751 0.044955 C -1.109841 -2.052719 11.956901 -0.128675 C 6.105079 5.256379 5.520996 -0.118559 C 2.189100 3.530802 6.525696 -0.122819 C -3.505093 3.933647 5.382668 -0.125176 C 1.048462 10.330679 0.106780 0.060336 C 0.372281 4.993851 6.952815 -0.121793 C 2.290776 9.848280 0.277870 -0.119110 N 1.070035 3.561922 2.372208 -0.293106 N 3.713538 -1.217648 11.796731 -0.313657 N -5.381660 1.797427 10.221730 -0.098898 N -6.088271 3.709617 9.476699 -0.214679 N 0.511355 3.922820 1.210979 -0.102866 N -6.135272 2.851805 10.489893 -0.006753 N 4.410639 -0.094851 11.776103 -0.086884 N 3.596773 0.932902 11.899871 -0.014462 N -0.222523 5.009085 1.385709 -0.019168 N 2.339328 0.514739 12.004224 -0.224633 N -4.817622 1.947085 9.019245 -0.291715 N -0.160422 5.380998 2.671920 -0.224877 N 1.241603 5.054000 9.761850 -0.293106 N -1.401900 9.833570 0.337327 -0.313657 N 7.693298 6.818495 1.912328 -0.098898 N 8.399909 4.906305 2.657359 -0.214679 N 1.800283 4.693102 10.923079 -0.102865 N 8.446910 5.764117 1.644165 -0.006753 N -2.099001 8.710773 0.357955 -0.086884 N -1.285135 7.683020 0.234187 -0.014462 N 2.534161 3.606837 10.748349 -0.019169 N -0.027690 8.101183 0.129834 -0.224635 N 7.129260 6.668837 3.114813 -0.291715 N 2.472060 3.234924 9.462138 -0.224877 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 Zn -5.013816 0.182791 11.571159 0.826945 93.998204 0.20075718E+04 0.65222387E+05 17.468382 15.152358 0.448062 1.987224 0.995496 47.851909 133.357491 0.439602 0.428865 -1.120625 0.231971 -0.258981 -0.059663 0.352762 -0.149216 -0.042443 0.056871 -0.018658 -0.282822 -0.115208 -0.097636 0.212844 19.829300 20.142206 -1.972249 -0.251372 19.395602 -1.015109 19.950092 -0.000005 2 Zn 7.325454 8.433131 0.562899 0.826944 93.998244 0.20075728E+04 0.65222429E+05 17.468387 15.152362 0.448062 1.987224 0.995496 47.851917 133.357525 0.439602 0.428865 -1.120625 -0.231971 0.258981 0.059664 0.352762 -0.149217 -0.042443 0.056871 -0.018658 -0.282821 -0.115208 -0.097636 0.212844 19.829306 20.142211 -1.972249 -0.251372 19.395609 -1.015110 19.950099 -0.000005 3 Zn -1.812143 5.581179 0.000000 0.459623 144.166130 0.24152636E+04 0.82280333E+05 23.556903 17.041931 0.919874 2.048067 0.993217 56.842647 162.867687 0.398722 0.450925 -1.105304 0.000000 -0.000000 0.000000 0.000000 0.004428 0.007932 -0.028322 -0.026198 0.033243 -0.027566 -0.010268 0.037834 33.471994 26.744630 3.261863 -1.415286 32.821821 -4.634157 40.849532 -0.000001 4 H 4.270452 10.309519 0.303351 0.096985 1.276671 0.93632540E+01 0.95553535E+02 1.932882 1.779092 -1.157728 2.314061 0.996350 3.743685 10.665305 0.473462 1.267656 -0.711025 0.028043 -0.013068 0.004047 0.031202 -0.005342 0.006223 -0.006137 -0.011529 -0.040664 -0.016430 -0.000358 0.016788 2.011074 2.662171 -0.314453 0.103531 1.897600 -0.065612 1.473452 -0.000003 5 H -3.218128 2.726148 6.977083 0.118466 1.290674 0.97594786E+01 0.99386521E+02 1.881923 1.772928 -0.965506 2.425994 0.998186 3.381463 9.238851 0.497988 1.207777 -0.728714 0.026526 -0.026520 0.012942 0.039680 -0.015622 -0.003893 -0.002101 0.014608 -0.002110 -0.017774 -0.000079 0.017853 1.907168 1.977503 -0.383948 0.139511 1.908831 -0.352743 1.835172 -0.000002 6 H -0.582853 5.609787 5.305010 0.119104 1.239520 0.91179716E+01 0.91593806E+02 1.848135 1.723719 -0.993041 2.414782 0.997700 3.403090 9.335846 0.498968 1.221985 -0.724167 -0.029993 0.023619 -0.010006 0.039466 -0.016763 0.000002 0.005729 0.005051 -0.003234 -0.017584 -0.000650 0.018235 1.909122 2.187316 -0.411618 0.361267 1.684629 -0.208061 1.855422 -0.000003 7 H 5.054777 4.950520 7.212484 0.117566 1.230247 0.90161107E+01 0.90465019E+02 1.844064 1.716707 -1.063757 2.379530 0.996945 3.460795 9.539661 0.498013 1.225757 -0.722421 -0.031308 0.015223 0.017883 0.039137 -0.013873 -0.006918 -0.005111 0.003756 -0.020018 -0.017340 -0.000153 0.017493 1.914228 2.298839 -0.170670 -0.492760 1.498664 0.021145 1.945179 0.000002 8 H 2.472771 3.149308 4.583034 0.119438 1.257102 0.93884973E+01 0.94724759E+02 1.847009 1.735895 -0.996174 2.412590 0.997930 3.378663 9.200479 0.504379 1.203600 -0.729053 0.023652 -0.021437 -0.022088 0.038819 -0.017317 -0.002964 -0.001304 0.005891 -0.006184 -0.017100 -0.001595 0.018695 1.882390 1.865044 -0.306775 -0.262796 1.658567 0.304409 2.123560 0.000001 9 H -0.090978 -0.329529 11.665683 0.116256 1.231857 0.90049832E+01 0.89819358E+02 1.809456 1.688981 -1.029238 2.392478 0.997696 3.367487 9.086666 0.516918 1.187949 -0.732205 -0.005649 0.037431 -0.007739 0.038638 -0.010209 0.001049 -0.008258 -0.004195 -0.034731 -0.015039 -0.002911 0.017950 1.867957 1.671057 0.034243 0.018515 2.507922 -0.199787 1.424894 -0.000005 10 H -1.958814 -1.693597 11.830707 0.096985 1.276671 0.93632591E+01 0.95553583E+02 1.932880 1.779091 -1.157728 2.314061 0.996350 3.743687 10.665304 0.473462 1.267654 -0.711025 -0.028043 0.013068 -0.004047 0.031202 -0.005342 0.006223 -0.006137 -0.011529 -0.040664 -0.016430 -0.000358 0.016788 2.011073 2.662169 -0.314452 0.103530 1.897598 -0.065612 1.473451 -0.000003 11 H 5.529766 5.889774 5.156975 0.118466 1.290674 0.97594789E+01 0.99386539E+02 1.881925 1.772929 -0.965506 2.425994 0.998186 3.381460 9.238848 0.497987 1.207779 -0.728714 -0.026526 0.026520 -0.012942 0.039680 -0.015622 -0.003893 -0.002101 0.014608 -0.002110 -0.017774 -0.000079 0.017853 1.907170 1.977505 -0.383949 0.139511 1.908832 -0.352744 1.835173 -0.000002 12 H 2.894491 3.006135 6.829048 0.119105 1.239525 0.91180130E+01 0.91594309E+02 1.848139 1.723721 -0.993043 2.414780 0.997700 3.403094 9.335856 0.498968 1.221982 -0.724167 0.029993 -0.023619 0.010006 0.039466 -0.016763 0.000002 0.005729 0.005051 -0.003234 -0.017584 -0.000650 0.018235 1.909126 2.187321 -0.411621 0.361269 1.684632 -0.208063 1.855425 -0.000003 13 H -2.743139 3.665402 4.921574 0.117567 1.230247 0.90161133E+01 0.90465045E+02 1.844064 1.716707 -1.063755 2.379531 0.996945 3.460795 9.539659 0.498013 1.225756 -0.722422 0.031308 -0.015223 -0.017883 0.039137 -0.013873 -0.006918 -0.005111 0.003756 -0.020018 -0.017340 -0.000153 0.017493 1.914227 2.298839 -0.170670 -0.492760 1.498664 0.021145 1.945179 0.000002 14 H -0.161133 5.466614 7.551024 0.119438 1.257109 0.93885601E+01 0.94725543E+02 1.847015 1.735900 -0.996178 2.412587 0.997930 3.378670 9.200503 0.504378 1.203599 -0.729054 -0.023652 0.021437 0.022088 0.038818 -0.017317 -0.002964 -0.001304 0.005891 -0.006183 -0.017100 -0.001595 0.018695 1.882397 1.865051 -0.306778 -0.262799 1.658573 0.304412 2.123568 0.000001 15 H 2.402616 8.945451 0.468375 0.116256 1.231855 0.90049689E+01 0.89819186E+02 1.809455 1.688980 -1.029236 2.392479 0.997696 3.367485 9.086661 0.516917 1.187950 -0.732205 0.005649 -0.037431 0.007739 0.038638 -0.010209 0.001049 -0.008258 -0.004195 -0.034731 -0.015039 -0.002911 0.017950 1.867956 1.671056 0.034243 0.018514 2.507920 -0.199787 1.424893 -0.000005 16 C 2.435169 -0.822920 11.942340 0.240754 39.467062 0.35039129E+03 0.78564004E+04 10.660209 6.504904 -0.220651 1.957330 0.998925 25.418538 72.903945 0.603220 0.452856 -1.035324 0.012215 0.004693 -0.002595 0.013341 0.018484 0.012472 -0.013313 0.009370 0.161626 -0.049209 -0.007909 0.057118 15.993388 22.420028 12.357575 -0.881319 19.932094 -0.321011 5.628044 -0.000002 17 C -5.278330 3.132863 8.592126 0.246931 38.340994 0.34453009E+03 0.77020345E+04 10.488084 6.472249 -0.253435 1.948854 0.998862 25.356331 72.912705 0.600915 0.455947 -1.032281 -0.002080 -0.007876 0.008040 0.011445 0.035668 0.028222 0.003844 0.058757 -0.014531 -0.045988 -0.014126 0.060115 15.556367 8.961602 1.367074 -7.162156 10.590825 -8.153530 27.116673 -0.000001 18 C 0.626514 4.467006 3.250714 0.245173 38.214282 0.34954226E+03 0.78389222E+04 10.444720 6.508042 -0.275911 1.938605 0.998807 25.507326 73.358603 0.601059 0.454394 -1.033614 -0.002402 -0.003550 -0.009721 0.010624 0.040252 -0.009112 -0.011561 0.052393 -0.028938 -0.044238 -0.011425 0.055663 15.333356 8.772077 -1.768006 6.717397 7.290809 -0.992674 29.937183 0.000001 19 C -4.938714 3.729393 7.297422 0.045121 41.176559 0.40368843E+03 0.92711807E+04 10.467681 6.709971 -0.083075 1.987159 0.999216 26.473602 74.035149 0.637663 0.418241 -1.068229 0.002683 0.004308 -0.011240 0.012333 0.001062 -0.005536 -0.006930 -0.023169 0.029092 -0.017562 0.001488 0.016075 14.873072 11.515563 0.130192 -6.434458 9.438834 -7.017744 23.664819 -0.000001 20 C 0.910041 4.405439 4.698307 0.044957 41.439715 0.40991606E+03 0.94441514E+04 10.501916 6.757717 -0.056171 1.994696 0.999185 26.528473 74.148566 0.636358 0.417769 -1.069227 0.000850 -0.001980 0.013443 0.013614 -0.006606 0.004039 0.002770 -0.011832 0.041411 -0.016536 0.001907 0.014629 14.859032 10.670784 -2.779334 5.263170 7.025423 -0.867292 26.880890 0.000000 21 C 3.421479 10.668641 0.177157 -0.128673 37.441920 0.42966922E+03 0.10113997E+05 9.864248 6.968838 0.025168 1.977891 0.999628 29.745920 86.742593 0.613903 0.423855 -1.055088 -0.027487 -0.005589 -0.004876 0.028470 -0.012692 0.006978 0.001303 0.023122 -0.007580 -0.017088 -0.002897 0.019985 12.659881 16.280177 5.319726 -0.182792 16.476444 -1.267765 5.223022 -0.000008 22 C -3.793441 3.359543 6.613062 -0.118561 35.312301 0.41115450E+03 0.95530266E+04 9.427088 6.777531 0.069502 1.998286 0.999594 29.131080 83.847931 0.629218 0.418957 -1.060282 -0.004417 0.012597 -0.021076 0.024948 -0.019111 0.010569 -0.002010 -0.001734 -0.038804 -0.019968 -0.007571 0.027539 11.884717 10.998571 -0.422892 -5.218643 7.619651 -4.153605 17.035931 -0.000003 23 C 0.122538 5.085120 5.608362 -0.122830 34.353699 0.41107992E+03 0.95566318E+04 9.261771 6.791939 0.049387 1.992608 0.999547 29.183530 84.188325 0.626087 0.420816 -1.058469 0.012742 -0.004100 0.023027 0.026635 -0.014477 0.005628 -0.002846 -0.003952 -0.076988 -0.026523 -0.001558 0.028080 11.407962 9.088793 -2.265455 2.320548 6.216575 0.104634 18.918517 -0.000002 24 C 5.816731 4.682275 6.751390 -0.125179 34.662737 0.41816566E+03 0.97636678E+04 9.332489 6.856256 0.010516 1.978192 0.999484 29.351292 84.875820 0.622278 0.421558 -1.057929 0.017392 0.008834 -0.020435 0.028251 -0.007712 -0.009436 0.016907 0.011945 -0.036954 -0.024431 0.000547 0.023884 11.505177 9.720581 -0.773717 -3.205138 8.247340 -5.039184 16.547609 0.000002 25 C 1.263176 -1.714757 12.027278 0.060336 40.213230 0.38386848E+03 0.87183829E+04 10.349313 6.561193 -0.092234 1.990963 0.999217 26.120455 72.987455 0.641266 0.420547 -1.065214 -0.006664 -0.003946 -0.000342 0.007752 0.009264 -0.009058 0.007249 0.003884 0.003600 -0.017157 0.006459 0.010698 14.912327 20.804205 9.032057 -0.211833 18.503967 -1.202328 5.428808 -0.000003 26 C 1.939357 3.622071 5.181243 -0.121805 35.290530 0.40901635E+03 0.94966555E+04 9.434705 6.771766 0.033402 1.986812 0.999594 29.172732 84.102663 0.627454 0.420431 -1.058717 -0.007257 0.000733 0.026242 0.027237 -0.009199 -0.016955 0.014298 -0.000837 -0.043151 -0.026068 -0.001871 0.027940 11.898853 10.129954 -2.822544 4.226855 6.582756 -1.049506 18.983850 0.000000 27 C 0.020862 -1.232358 11.856188 -0.119108 35.057979 0.40408791E+03 0.93567329E+04 9.425809 6.744213 0.015717 1.982636 0.999542 29.052214 83.726053 0.626671 0.422103 -1.057339 -0.008844 -0.024721 0.009405 0.027890 -0.009887 -0.001581 -0.004348 -0.057009 0.029796 -0.035253 0.009047 0.026205 11.952214 17.778523 5.042850 0.048082 13.076303 -0.936343 5.001815 -0.000009 28 C -0.123531 9.438842 0.191718 0.240755 39.467033 0.35039104E+03 0.78563933E+04 10.660203 6.504901 -0.220650 1.957330 0.998925 25.418528 72.903904 0.603221 0.452856 -1.035324 -0.012215 -0.004693 0.002595 0.013341 0.018484 0.012472 -0.013313 0.009370 0.161626 -0.049209 -0.007909 0.057118 15.993379 22.420015 12.357566 -0.881318 19.932081 -0.321010 5.628041 -0.000003 29 C 7.589968 5.483059 3.541932 0.246931 38.341008 0.34453022E+03 0.77020381E+04 10.488087 6.472251 -0.253435 1.948854 0.998862 25.356338 72.912733 0.600915 0.455947 -1.032281 0.002080 0.007876 -0.008040 0.011445 0.035668 0.028222 0.003844 0.058757 -0.014531 -0.045988 -0.014126 0.060115 15.556371 8.961605 1.367075 -7.162159 10.590826 -8.153531 27.116681 -0.000001 30 C 1.685124 4.148916 8.883344 0.245173 38.214310 0.34954255E+03 0.78389313E+04 10.444727 6.508047 -0.275914 1.938604 0.998807 25.507344 73.358693 0.601058 0.454394 -1.033614 0.002402 0.003550 0.009721 0.010624 0.040252 -0.009112 -0.011561 0.052393 -0.028938 -0.044238 -0.011425 0.055663 15.333365 8.772083 -1.768007 6.717402 7.290813 -0.992675 29.937200 0.000001 31 C 7.250352 4.886529 4.836636 0.045120 41.176596 0.40368884E+03 0.92711924E+04 10.467686 6.709974 -0.083076 1.987159 0.999216 26.473615 74.035188 0.637663 0.418241 -1.068230 -0.002683 -0.004308 0.011240 0.012333 0.001062 -0.005536 -0.006930 -0.023169 0.029092 -0.017563 0.001488 0.016075 14.873080 11.515569 0.130194 -6.434464 9.438838 -7.017748 23.664833 -0.000001 32 C 1.401597 4.210483 7.435751 0.044955 41.439885 0.40991788E+03 0.94442038E+04 10.501945 6.757733 -0.056174 1.994694 0.999185 26.528526 74.148752 0.636358 0.417769 -1.069227 -0.000850 0.001980 -0.013443 0.013614 -0.006607 0.004039 0.002770 -0.011832 0.041413 -0.016536 0.001907 0.014629 14.859080 10.670812 -2.779340 5.263194 7.025440 -0.867297 26.880988 0.000000 33 C -1.109841 -2.052719 11.956901 -0.128675 37.441999 0.42967036E+03 0.10114029E+05 9.864254 6.968842 0.025165 1.977889 0.999628 29.745971 86.742728 0.613904 0.423855 -1.055089 0.027487 0.005589 0.004876 0.028470 -0.012692 0.006978 0.001303 0.023122 -0.007580 -0.017088 -0.002897 0.019986 12.659889 16.280186 5.319731 -0.182793 16.476455 -1.267766 5.223025 -0.000008 34 C 6.105079 5.256379 5.520996 -0.118559 35.312180 0.41115267E+03 0.95529760E+04 9.427083 6.777527 0.069506 1.998287 0.999594 29.130994 83.847728 0.629216 0.418958 -1.060281 0.004418 -0.012597 0.021076 0.024948 -0.019111 0.010569 -0.002010 -0.001735 -0.038804 -0.019968 -0.007571 0.027539 11.884711 10.998564 -0.422893 -5.218639 7.619648 -4.153603 17.035922 -0.000002 35 C 2.189100 3.530802 6.525696 -0.122819 34.353382 0.41107537E+03 0.95564968E+04 9.261702 6.791891 0.049402 1.992614 0.999547 29.183377 84.187675 0.626091 0.420815 -1.058470 -0.012743 0.004101 -0.023027 0.026635 -0.014477 0.005629 -0.002845 -0.003951 -0.076986 -0.026522 -0.001558 0.028080 11.407871 9.088731 -2.265442 2.320531 6.216535 0.104628 18.918347 -0.000002 36 C -3.505093 3.933647 5.382668 -0.125176 34.662682 0.41816487E+03 0.97636436E+04 9.332475 6.856246 0.010520 1.978194 0.999484 29.351268 84.875695 0.622279 0.421557 -1.057929 -0.017392 -0.008834 0.020435 0.028251 -0.007712 -0.009436 0.016907 0.011945 -0.036954 -0.024431 0.000547 0.023884 11.505156 9.720567 -0.773717 -3.205132 8.247326 -5.039172 16.547576 0.000002 37 C 1.048462 10.330679 0.106780 0.060336 40.213200 0.38386816E+03 0.87183738E+04 10.349308 6.561190 -0.092234 1.990963 0.999217 26.120444 72.987419 0.641266 0.420547 -1.065214 0.006664 0.003946 0.000342 0.007752 0.009264 -0.009058 0.007249 0.003884 0.003601 -0.017157 0.006459 0.010698 14.912320 20.804196 9.032052 -0.211833 18.503959 -1.202327 5.428806 -0.000003 38 C 0.372281 4.993851 6.952815 -0.121793 35.290201 0.40901186E+03 0.94965226E+04 9.434634 6.771718 0.033415 1.986818 0.999594 29.172583 84.102037 0.627457 0.420429 -1.058718 0.007257 -0.000733 -0.026242 0.027237 -0.009199 -0.016954 0.014298 -0.000837 -0.043149 -0.026067 -0.001872 0.027939 11.898758 10.129873 -2.822523 4.226802 6.582711 -1.049488 18.983691 0.000000 39 C 2.290776 9.848280 0.277870 -0.119110 35.058011 0.40408836E+03 0.93567461E+04 9.425817 6.744218 0.015716 1.982635 0.999542 29.052226 83.726110 0.626671 0.422103 -1.057339 0.008844 0.024721 -0.009405 0.027890 -0.009887 -0.001582 -0.004348 -0.057009 0.029796 -0.035253 0.009047 0.026205 11.952225 17.778542 5.042857 0.048081 13.076313 -0.936344 5.001819 -0.000009 40 N 1.070035 3.561922 2.372208 -0.293106 37.140272 0.53645519E+03 0.13065512E+05 9.242760 7.430295 0.364541 2.086465 0.999842 30.046386 83.106770 0.651633 0.385931 -1.103472 -0.153313 0.202654 -0.046257 0.258290 0.149472 0.021440 -0.012033 0.117857 0.418206 -0.231677 0.088672 0.143005 10.866759 7.838109 -1.880037 2.642940 7.758097 1.255925 17.004071 0.000005 41 N 3.713538 -1.217648 11.796731 -0.313657 39.198160 0.55668531E+03 0.13691063E+05 9.572720 7.569267 0.327732 2.063353 0.999722 30.673823 85.395043 0.645282 0.385948 -1.102912 -0.087125 0.260958 0.009989 0.275299 0.176211 0.008729 -0.021230 0.178375 0.307816 -0.250254 0.103742 0.146512 11.394961 15.034014 3.641851 -0.689233 13.787149 0.268050 5.363719 -0.000001 42 N -5.381660 1.797427 10.221730 -0.098898 34.631138 0.45158145E+03 0.10520372E+05 8.853489 6.792504 0.302071 2.117108 0.999232 27.010469 72.739758 0.686209 0.383138 -1.107002 -0.026509 0.132877 -0.108156 0.173369 0.013584 -0.008086 0.032289 0.045161 0.024375 -0.049599 0.022187 0.027412 11.011270 7.243720 -0.576333 -2.730271 10.808133 -5.001918 14.981955 -0.000002 43 N -6.088271 3.709617 9.476699 -0.214679 34.603253 0.48657937E+03 0.11549381E+05 8.887897 7.110951 0.434407 2.147753 0.999731 27.947564 75.972611 0.662168 0.389702 -1.102297 0.088175 -0.188073 0.034592 0.210578 0.097052 -0.009700 -0.030361 0.103438 0.303498 -0.162253 0.048857 0.113395 10.901445 8.366425 -0.409761 -4.523339 7.916351 -2.154123 16.421560 0.000004 44 N 0.511355 3.922820 1.210979 -0.102866 33.704426 0.45325186E+03 0.10577840E+05 8.692834 6.815153 0.277709 2.104400 0.999366 27.213441 73.550421 0.682977 0.384276 -1.105262 -0.024771 0.079677 0.156514 0.177366 0.015307 0.023678 -0.027577 0.020027 -0.083252 -0.053925 0.019728 0.034197 10.564556 7.422392 -1.561917 2.577846 7.928312 1.700397 16.342964 0.000003 45 N -6.135272 2.851805 10.489893 -0.006753 33.071331 0.42528085E+03 0.97990670E+04 8.803349 6.733282 -0.307239 1.952739 0.996692 25.848804 70.134982 0.664949 0.399769 -1.090953 0.072466 -0.011684 -0.142126 0.159961 -0.003068 0.020194 -0.002413 -0.011847 -0.116314 -0.045691 0.018402 0.027290 11.261736 8.555424 -0.608289 -4.643386 8.875773 -2.412449 16.354010 0.000002 46 N 4.410639 -0.094851 11.776103 -0.086884 33.174991 0.43778868E+03 0.10126083E+05 8.597746 6.698481 0.407516 2.153070 0.999667 26.742957 71.896252 0.688985 0.384343 -1.105497 -0.180423 -0.016717 0.017735 0.182062 0.005440 0.014930 0.003008 -0.080230 0.125441 -0.063444 0.018947 0.044497 10.478047 14.236723 3.716333 -0.552987 12.038280 0.129060 5.159139 0.000001 47 N 3.596773 0.932902 11.899871 -0.014462 32.652197 0.42376542E+03 0.97513610E+04 8.740561 6.725009 -0.182322 1.994931 0.996346 25.788174 69.829199 0.665082 0.400213 -1.091106 -0.063426 -0.155829 0.001470 0.168249 -0.028120 0.004981 0.006367 0.044647 0.099172 -0.053157 0.019175 0.033981 11.141619 11.578711 4.264984 -0.381432 16.194260 0.115115 5.651885 0.000001 48 N -0.222523 5.009085 1.385709 -0.019168 32.466870 0.43145324E+03 0.99706385E+04 8.687301 6.781299 -0.255776 1.966125 0.996414 26.031492 70.583847 0.663122 0.399690 -1.091721 0.075492 -0.076136 0.133551 0.171264 0.009608 -0.018460 0.040278 0.019396 -0.095921 -0.062321 0.029366 0.032955 10.913163 8.599060 -2.425482 3.966562 8.361244 -1.389562 15.779185 0.000001 49 N 2.339328 0.514739 12.004224 -0.224633 35.443135 0.49484952E+03 0.11790907E+05 9.019316 7.156133 0.393701 2.129600 0.999612 28.227266 76.787583 0.662395 0.388074 -1.103859 0.193534 -0.102664 -0.024641 0.220460 0.150204 0.016002 -0.014422 -0.008774 0.174774 -0.181331 0.060182 0.121149 11.126069 11.944748 5.162180 -0.293498 15.961573 0.202386 5.471885 -0.000001 50 N -4.817622 1.947085 9.019245 -0.291715 36.661044 0.52661892E+03 0.12764415E+05 9.148122 7.349187 0.369930 2.088589 0.999818 29.963873 82.630204 0.657035 0.384604 -1.104624 -0.164486 0.158297 0.122087 0.258880 0.154797 0.040535 -0.095072 0.058049 0.302056 -0.237099 0.088095 0.149004 10.729553 7.443310 -0.598472 -3.006729 10.027417 -4.213605 14.717932 -0.000014 51 N -0.160422 5.380998 2.671920 -0.224877 34.231902 0.49017427E+03 0.11662220E+05 8.815988 7.135483 0.404316 2.132119 0.999714 28.304589 77.165393 0.660918 0.389518 -1.101852 0.085782 -0.164436 -0.111392 0.216347 0.081599 0.043863 -0.059956 0.116639 0.296064 -0.169746 0.049203 0.120543 10.628583 8.309048 -2.183173 3.872208 7.668492 -1.677659 15.908209 -0.000004 52 N 1.241603 5.054000 9.761850 -0.293106 37.140300 0.53645572E+03 0.13065529E+05 9.242766 7.430300 0.364540 2.086465 0.999842 30.046398 83.106827 0.651633 0.385931 -1.103471 0.153313 -0.202654 0.046257 0.258290 0.149472 0.021439 -0.012033 0.117857 0.418206 -0.231677 0.088672 0.143005 10.866765 7.838113 -1.880039 2.642941 7.758102 1.255926 17.004080 0.000005 53 N -1.401900 9.833570 0.337327 -0.313657 39.198156 0.55668526E+03 0.13691061E+05 9.572719 7.569266 0.327732 2.063353 0.999722 30.673822 85.395036 0.645282 0.385948 -1.102912 0.087125 -0.260958 -0.009989 0.275299 0.176211 0.008729 -0.021230 0.178375 0.307815 -0.250254 0.103742 0.146512 11.394959 15.034013 3.641850 -0.689233 13.787146 0.268050 5.363718 -0.000001 54 N 7.693298 6.818495 1.912328 -0.098898 34.631143 0.45158150E+03 0.10520374E+05 8.853490 6.792505 0.302070 2.117107 0.999232 27.010471 72.739768 0.686208 0.383138 -1.107002 0.026509 -0.132877 0.108156 0.173369 0.013584 -0.008087 0.032289 0.045161 0.024375 -0.049599 0.022187 0.027412 11.011271 7.243721 -0.576333 -2.730271 10.808135 -5.001919 14.981957 -0.000002 55 N 8.399909 4.906305 2.657359 -0.214679 34.603260 0.48657949E+03 0.11549385E+05 8.887899 7.110952 0.434407 2.147752 0.999731 27.947568 75.972629 0.662168 0.389702 -1.102296 -0.088175 0.188073 -0.034592 0.210578 0.097052 -0.009700 -0.030361 0.103438 0.303498 -0.162253 0.048857 0.113395 10.901447 8.366426 -0.409761 -4.523340 7.916352 -2.154122 16.421563 0.000004 56 N 1.800283 4.693102 10.923079 -0.102865 33.704414 0.45325167E+03 0.10577834E+05 8.692832 6.815151 0.277710 2.104401 0.999366 27.213436 73.550403 0.682977 0.384276 -1.105262 0.024771 -0.079677 -0.156514 0.177366 0.015307 0.023678 -0.027577 0.020026 -0.083252 -0.053925 0.019728 0.034197 10.564552 7.422389 -1.561916 2.577844 7.928310 1.700396 16.342958 0.000003 57 N 8.446910 5.764117 1.644165 -0.006753 33.071340 0.42528099E+03 0.97990713E+04 8.803351 6.733284 -0.307240 1.952739 0.996692 25.848809 70.135004 0.664949 0.399769 -1.090953 -0.072466 0.011684 0.142126 0.159961 -0.003068 0.020194 -0.002413 -0.011847 -0.116314 -0.045691 0.018402 0.027290 11.261739 8.555426 -0.608290 -4.643388 8.875775 -2.412448 16.354015 0.000002 58 N -2.099001 8.710773 0.357955 -0.086884 33.174988 0.43778865E+03 0.10126083E+05 8.597746 6.698481 0.407516 2.153070 0.999667 26.742956 71.896247 0.688985 0.384343 -1.105497 0.180423 0.016717 -0.017735 0.182062 0.005440 0.014930 0.003008 -0.080230 0.125441 -0.063444 0.018947 0.044497 10.478046 14.236722 3.716333 -0.552987 12.038277 0.129060 5.159138 0.000001 59 N -1.285135 7.683020 0.234187 -0.014462 32.652185 0.42376530E+03 0.97513574E+04 8.740558 6.725008 -0.182322 1.994931 0.996346 25.788170 69.829182 0.665082 0.400213 -1.091106 0.063426 0.155829 -0.001470 0.168249 -0.028120 0.004981 0.006367 0.044647 0.099172 -0.053157 0.019175 0.033981 11.141615 11.578709 4.264981 -0.381432 16.194250 0.115115 5.651884 0.000001 60 N 2.534161 3.606837 10.748349 -0.019169 32.466883 0.43145343E+03 0.99706443E+04 8.687304 6.781301 -0.255777 1.966124 0.996414 26.031498 70.583876 0.663122 0.399690 -1.091721 -0.075492 0.076136 -0.133551 0.171264 0.009608 -0.018459 0.040278 0.019396 -0.095921 -0.062321 0.029366 0.032955 10.913168 8.599063 -2.425484 3.966564 8.361248 -1.389565 15.779193 0.000001 61 N -0.027690 8.101183 0.129834 -0.224635 35.443174 0.49485019E+03 0.11790927E+05 9.019324 7.156139 0.393698 2.129599 0.999612 28.227282 76.787649 0.662395 0.388074 -1.103859 -0.193534 0.102664 0.024641 0.220460 0.150204 0.016002 -0.014422 -0.008774 0.174774 -0.181331 0.060181 0.121149 11.126079 11.944760 5.162185 -0.293498 15.961588 0.202386 5.471890 -0.000001 62 N 7.129260 6.668837 3.114813 -0.291715 36.661053 0.52661908E+03 0.12764420E+05 9.148124 7.349188 0.369930 2.088589 0.999818 29.963877 82.630222 0.657034 0.384604 -1.104624 0.164486 -0.158297 -0.122087 0.258880 0.154797 0.040535 -0.095072 0.058050 0.302056 -0.237099 0.088096 0.149004 10.729555 7.443311 -0.598472 -3.006730 10.027419 -4.213606 14.717936 -0.000014 63 N 2.472060 3.234924 9.462138 -0.224877 34.231931 0.49017478E+03 0.11662236E+05 8.815994 7.135487 0.404313 2.132118 0.999714 28.304602 77.165453 0.660918 0.389518 -1.101852 -0.085782 0.164436 0.111393 0.216347 0.081599 0.043863 -0.059956 0.116639 0.296063 -0.169746 0.049203 0.120543 10.628590 8.309054 -2.183175 3.872212 7.668498 -1.677661 15.908219 -0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000096 The total net atomic charge of the unit cell is -0.000000 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= 163333 The rms potential error without charges in kcal/mol is= 4.57428 The rms potential error with partial charges in kcal/mol is= 1.59822 The RRMSE value at monopole order= 0.34939 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.58730 The RRMSE value at monopole order with cloud penetration is= 0.34701 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.56300 The RRMSE value at dipole order= 0.12308 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.54961 The RRMSE value at dipole order with cloud penetration= 0.12015 ****************************************************** 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.