54 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.791100 0.000000 0.000000 }, { 1.910222 9.100071 0.000000 }, { 0.704571 4.386709 9.655219 }] Zn 3.998313 5.974313 4.401718 0.859770 Zn 6.407580 7.512467 5.253501 0.859770 H 1.310168 4.225438 5.524716 0.117338 H 5.957444 2.147765 3.972157 0.118325 H 3.432620 3.480994 2.784565 0.101072 H 2.179531 2.883585 0.954901 0.126522 H 2.930429 3.730009 8.129694 0.113894 H 1.482381 6.799762 3.108981 0.094550 H 6.136846 5.954581 8.960043 0.117145 H 8.107114 6.199483 1.206902 0.136465 H 9.095725 9.261342 4.130503 0.117339 H 4.448449 11.339015 5.683062 0.118324 H 6.973273 10.005786 6.870654 0.101072 H 8.226362 10.603195 8.700318 0.126522 H 7.475464 9.756771 1.525525 0.113893 H 8.923512 6.687018 6.546238 0.094551 H 4.269047 7.532199 0.695176 0.117144 H 2.298779 7.287297 8.448317 0.136465 C 4.438953 5.629889 7.039620 0.587919 C 4.503178 4.993921 8.403903 -0.029723 C 3.578536 4.036967 8.785284 -0.110228 C 5.523592 5.342622 9.281562 -0.116132 C 6.635916 4.648278 4.628712 0.587793 C 0.926714 3.403954 5.240853 -0.115857 C 6.843561 2.163352 4.314917 -0.109386 C 2.838228 4.116244 2.404150 0.095022 C 2.126442 3.772065 1.286075 -0.178071 C 1.322975 4.699142 0.626624 0.125681 C 8.762024 5.738935 1.427041 -0.204758 C 1.687326 6.003958 2.571185 0.134636 C 7.419075 3.378193 4.719471 -0.028896 C 5.966940 7.856891 2.615599 0.587919 C 5.902715 8.492859 1.251316 -0.029724 C 6.827357 9.449813 0.869935 -0.110222 C 4.882301 8.144158 0.373657 -0.116126 C 3.769977 8.838502 5.026507 0.587793 C 9.479179 10.082826 4.414366 -0.115861 C 3.562332 11.323428 5.340302 -0.109390 C 7.567665 9.370536 7.251069 0.095022 C 8.279451 9.714715 8.369144 -0.178071 C 9.082918 8.787638 9.028595 0.125675 C 1.643869 7.747845 8.228178 -0.204757 C 8.718567 7.482822 7.084034 0.134636 C 2.986818 10.108587 4.935748 -0.028895 N 2.724774 5.298409 2.965118 -0.198673 N 7.681119 8.188371 6.690101 -0.198673 O 3.519258 5.274467 6.263341 -0.540766 O 5.323078 6.472172 6.766377 -0.583591 O 5.408684 4.542712 4.306228 -0.553078 O 7.244402 5.725442 4.914506 -0.546972 O 6.886635 8.212313 3.391878 -0.540766 O 5.082815 7.014608 2.888842 -0.583590 O 4.997209 8.944068 5.348991 -0.553078 O 3.161491 7.761338 4.740713 -0.546972 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 3.998313 5.974313 4.401718 0.859770 93.886399 0.18235595E+04 0.57877956E+05 17.800188 14.767981 0.277986 1.944265 0.996945 47.032352 129.851319 0.430288 0.448491 -1.107380 0.007676 0.001169 0.006130 0.009893 -0.047791 -0.055588 -0.034556 -0.056881 -0.020498 -0.098754 0.039487 0.059267 20.865510 19.948245 -1.131323 1.780752 19.799050 -0.838048 22.849236 -0.000001 2 Zn 6.407580 7.512467 5.253501 0.859770 93.886397 0.18235595E+04 0.57877956E+05 17.800188 14.767981 0.277987 1.944265 0.996945 47.032352 129.851316 0.430288 0.448491 -1.107380 -0.007676 -0.001169 -0.006130 0.009893 -0.047791 -0.055588 -0.034556 -0.056881 -0.020498 -0.098754 0.039487 0.059267 20.865509 19.948242 -1.131322 1.780752 19.799049 -0.838047 22.849236 -0.000000 3 H 1.310168 4.225438 5.524716 0.117338 1.119510 0.80955803E+01 0.80840289E+02 1.860381 1.719855 -1.471750 2.177747 0.992285 3.932804 11.625548 0.447671 1.370146 -0.687209 0.016828 0.033200 0.012673 0.039320 0.003639 0.003212 0.006248 -0.008191 -0.026524 -0.011211 -0.001009 0.012219 1.937670 1.806203 0.342178 0.166534 2.426535 0.274485 1.580272 0.000002 4 H 5.957444 2.147765 3.972157 0.118325 1.054849 0.77344952E+01 0.75711271E+02 1.742484 1.649097 -1.092435 2.360546 0.996852 3.604575 10.260355 0.474554 1.318536 -0.699769 -0.038431 -0.004498 -0.012954 0.040805 0.004398 0.008301 0.001660 0.013612 -0.024820 -0.011363 -0.003901 0.015264 1.777139 2.229081 -0.030451 0.326692 1.590102 0.017868 1.512234 -0.000008 5 H 3.432620 3.480994 2.784565 0.101072 1.096062 0.79064230E+01 0.77598237E+02 1.774242 1.657487 -0.958467 2.422229 0.997888 3.557109 10.044178 0.478942 1.303021 -0.703856 0.029005 -0.034895 0.021077 0.050032 -0.009769 0.011026 0.000654 -0.020620 -0.016694 -0.019501 0.001892 0.017609 1.815421 1.912586 -0.422479 0.344845 1.870952 -0.255640 1.662725 -0.000005 6 H 2.179531 2.883585 0.954901 0.126522 1.059309 0.78632279E+01 0.77066021E+02 1.732713 1.653375 -1.008425 2.408232 0.997345 3.500807 9.877151 0.479370 1.303687 -0.703790 -0.003649 -0.035695 -0.008444 0.036861 -0.002149 0.010032 0.001637 -0.021844 0.001246 -0.017189 0.006193 0.010996 1.743152 1.396783 -0.099134 0.051496 2.162662 0.349444 1.670012 0.000002 7 H 2.930429 3.730009 8.129694 0.113894 1.142956 0.84545707E+01 0.83852907E+02 1.776193 1.675938 -1.065207 2.362645 0.997271 3.558360 9.895767 0.495706 1.245821 -0.716276 -0.025075 -0.016223 -0.029249 0.041803 0.013028 0.007232 0.000254 0.004454 0.004215 -0.015212 0.000192 0.015020 1.801581 1.839315 0.207918 0.455042 1.548815 0.132412 2.016613 -0.000003 8 H 1.482381 6.799762 3.108981 0.094550 1.222990 0.88586474E+01 0.90085351E+02 1.948985 1.778668 -1.299048 2.246107 0.993393 3.966877 11.667970 0.449744 1.339226 -0.694129 -0.011497 0.040066 0.031541 0.052272 -0.008148 0.003450 0.010660 -0.011478 0.002586 -0.015117 0.000208 0.014909 2.046286 1.710731 -0.186598 -0.101538 2.392973 0.660717 2.035153 0.000003 9 H 6.136846 5.954581 8.960043 0.117145 1.003288 0.72165505E+01 0.69075030E+02 1.651518 1.568011 -1.013714 2.399162 0.998156 3.445057 9.537009 0.500858 1.277615 -0.708907 0.025202 0.023381 -0.017342 0.038504 0.011272 0.002712 -0.002149 0.004566 -0.004351 -0.011875 -0.000393 0.012268 1.674668 1.714708 0.402563 -0.197877 1.712957 -0.280265 1.596339 0.000003 10 H 8.107114 6.199483 1.206902 0.136465 0.741685 0.49855831E+01 0.44005620E+02 1.411473 1.354430 -0.946556 2.458925 0.999727 3.203765 8.840147 0.502904 1.379839 -0.687508 -0.026241 0.010556 -0.004826 0.028693 -0.002690 0.000833 0.003286 0.007579 0.002846 -0.006632 0.002439 0.004194 1.421451 1.556090 -0.309283 0.161103 1.369080 -0.016321 1.339182 0.000005 11 H 9.095725 9.261342 4.130503 0.117339 1.119507 0.80955494E+01 0.80839913E+02 1.860378 1.719852 -1.471747 2.177748 0.992285 3.932798 11.625530 0.447671 1.370147 -0.687209 -0.016828 -0.033200 -0.012673 0.039320 0.003639 0.003212 0.006248 -0.008191 -0.026524 -0.011210 -0.001009 0.012219 1.937667 1.806200 0.342177 0.166534 2.426530 0.274484 1.580270 0.000002 12 H 4.448449 11.339015 5.683062 0.118324 1.054848 0.77344878E+01 0.75711186E+02 1.742484 1.649097 -1.092436 2.360546 0.996852 3.604575 10.260357 0.474554 1.318537 -0.699769 0.038431 0.004498 0.012955 0.040805 0.004398 0.008301 0.001660 0.013612 -0.024819 -0.011363 -0.003901 0.015264 1.777139 2.229080 -0.030451 0.326691 1.590102 0.017868 1.512234 -0.000008 13 H 6.973273 10.005786 6.870654 0.101072 1.096061 0.79064186E+01 0.77598185E+02 1.774242 1.657486 -0.958467 2.422229 0.997888 3.557108 10.044175 0.478942 1.303021 -0.703856 -0.029005 0.034895 -0.021077 0.050032 -0.009769 0.011026 0.000654 -0.020620 -0.016694 -0.019501 0.001892 0.017609 1.815421 1.912586 -0.422479 0.344845 1.870951 -0.255640 1.662725 -0.000005 14 H 8.226362 10.603195 8.700318 0.126522 1.059309 0.78632281E+01 0.77066022E+02 1.732713 1.653375 -1.008426 2.408231 0.997345 3.500807 9.877151 0.479370 1.303687 -0.703790 0.003649 0.035695 0.008444 0.036862 -0.002149 0.010032 0.001637 -0.021844 0.001246 -0.017189 0.006193 0.010996 1.743152 1.396783 -0.099134 0.051496 2.162662 0.349444 1.670012 0.000002 15 H 7.475464 9.756771 1.525525 0.113893 1.142961 0.84546169E+01 0.83853468E+02 1.776197 1.675942 -1.065212 2.362642 0.997271 3.558368 9.895791 0.495706 1.245820 -0.716277 0.025076 0.016223 0.029249 0.041803 0.013028 0.007232 0.000254 0.004454 0.004215 -0.015212 0.000192 0.015021 1.801585 1.839320 0.207919 0.455044 1.548818 0.132413 2.016618 -0.000003 16 H 8.923512 6.687018 6.546238 0.094551 1.222988 0.88586322E+01 0.90085155E+02 1.948983 1.778666 -1.299046 2.246108 0.993393 3.966873 11.667954 0.449745 1.339225 -0.694129 0.011497 -0.040066 -0.031541 0.052272 -0.008148 0.003450 0.010660 -0.011478 0.002586 -0.015117 0.000208 0.014909 2.046283 1.710729 -0.186598 -0.101538 2.392970 0.660716 2.035150 0.000003 17 H 4.269047 7.532199 0.695176 0.117144 1.003291 0.72165776E+01 0.69075348E+02 1.651520 1.568014 -1.013717 2.399160 0.998156 3.445062 9.537024 0.500858 1.277614 -0.708907 -0.025202 -0.023381 0.017342 0.038504 0.011272 0.002712 -0.002150 0.004566 -0.004351 -0.011875 -0.000393 0.012268 1.674671 1.714711 0.402564 -0.197878 1.712961 -0.280267 1.596341 0.000003 18 H 2.298779 7.287297 8.448317 0.136465 0.741685 0.49855835E+01 0.44005626E+02 1.411473 1.354430 -0.946555 2.458925 0.999727 3.203765 8.840148 0.502904 1.379839 -0.687508 0.026241 -0.010556 0.004826 0.028693 -0.002690 0.000833 0.003286 0.007579 0.002846 -0.006632 0.002439 0.004194 1.421451 1.556091 -0.309283 0.161103 1.369080 -0.016321 1.339182 0.000005 19 C 4.438953 5.629889 7.039620 0.587919 22.981052 0.24991903E+03 0.51799058E+04 7.480486 5.612962 -0.021349 2.050719 0.999441 22.438872 63.070575 0.625126 0.472733 -1.018290 -0.001786 0.023527 -0.057250 0.061921 -0.062580 -0.022208 0.048176 -0.020033 -0.161005 -0.074850 -0.031777 0.106627 8.779443 7.237964 1.762631 0.421997 6.911662 -3.124445 12.188704 0.000004 20 C 4.503178 4.993921 8.403903 -0.029723 36.325615 0.44753633E+03 0.10513064E+05 9.488806 7.007743 0.082009 2.027771 0.999398 27.311342 76.446181 0.633645 0.411490 -1.076006 0.009281 -0.021848 0.037335 0.044242 -0.001426 -0.004295 0.004206 -0.000167 -0.009152 -0.006769 0.000100 0.006669 11.324191 8.010380 2.014822 0.791946 9.239744 -5.192711 16.722449 0.000004 21 C 3.578536 4.036967 8.785284 -0.110228 33.482480 0.43756735E+03 0.10289362E+05 8.945703 6.932312 0.215646 2.035224 0.999310 29.239110 83.682189 0.632441 0.411853 -1.068637 0.017159 0.000204 0.021397 0.027428 0.007197 0.012401 0.016689 0.021070 -0.008146 -0.023133 -0.002549 0.025682 10.061924 7.508183 2.057794 0.676249 8.817205 -3.995680 13.860385 0.000003 22 C 5.523592 5.342622 9.281562 -0.116132 32.859258 0.43505643E+03 0.10246742E+05 8.941187 6.993360 0.035900 1.977954 0.999539 29.524240 85.410733 0.616891 0.421558 -1.059205 -0.010855 -0.018648 0.010910 0.024179 0.020113 -0.013294 0.006971 -0.003421 -0.044083 -0.028444 0.000514 0.027930 9.996725 7.624385 1.551184 1.250910 7.885430 -3.795172 14.480360 0.000008 23 C 6.635916 4.648278 4.628712 0.587793 23.656681 0.26086399E+03 0.54618458E+04 7.617226 5.731547 -0.025868 2.042929 0.999666 22.683149 63.960354 0.619469 0.472238 -1.019146 -0.036186 0.055032 -0.002834 0.065924 0.023002 -0.026996 -0.013909 0.023952 0.295918 -0.075281 -0.030489 0.105770 8.944599 10.211362 -2.408275 0.872179 12.117438 0.362679 4.504998 0.000005 24 C 0.926714 3.403954 5.240853 -0.115857 35.168841 0.47271736E+03 0.11421501E+05 9.525386 7.401105 -0.210128 1.901916 0.999034 30.464895 90.662431 0.583394 0.434533 -1.046216 -0.006950 -0.026145 -0.004673 0.027454 0.014144 -0.010405 0.009244 -0.001389 0.029404 -0.024675 0.009230 0.015445 10.824960 12.222630 -2.270599 1.935283 14.454384 0.273326 5.797866 0.000003 25 C 6.843561 2.163352 4.314917 -0.109386 34.673706 0.45742668E+03 0.10923326E+05 9.318888 7.196093 -0.012804 1.964608 0.999651 29.853760 87.321956 0.604184 0.424525 -1.056013 0.020612 -0.003559 0.014281 0.025327 0.010703 0.003201 -0.001017 0.042522 0.009747 -0.025532 0.002924 0.022608 10.618550 10.260576 -1.797553 1.591122 16.041830 0.611444 5.553246 -0.000004 26 C 2.838228 4.116244 2.404150 0.095022 25.536616 0.32738740E+03 0.71973856E+04 7.631866 6.114228 0.202408 2.086982 0.999694 25.817944 72.673101 0.650640 0.428206 -1.052780 -0.014204 0.049401 0.009886 0.052345 0.009286 -0.012012 -0.023110 0.005725 -0.082277 -0.039200 0.006020 0.033180 8.360634 7.144052 -0.680225 3.137263 8.667297 1.753994 9.270553 0.000004 27 C 2.126442 3.772065 1.286075 -0.178071 31.924037 0.44292856E+03 0.10452412E+05 8.711882 7.011968 0.251704 2.058654 0.999660 29.326228 84.217802 0.623513 0.416272 -1.065257 -0.015074 0.008699 0.014763 0.022822 0.007625 -0.014549 0.010849 -0.030732 -0.010684 -0.027509 0.005657 0.021852 9.510549 7.904420 -0.874003 4.281911 8.914013 1.471246 11.713213 0.000007 28 C 1.322975 4.699142 0.626624 0.125681 32.233972 0.36707911E+03 0.82130360E+04 8.835679 6.387419 0.087553 2.055235 0.999325 25.049592 68.613808 0.656810 0.416795 -1.071676 0.010379 0.006706 -0.001176 0.012413 0.002699 -0.009071 0.000258 0.004275 -0.003091 -0.008955 -0.001426 0.010381 10.655255 7.655580 -0.716575 4.747230 8.044568 2.990447 16.265616 0.000006 29 C 8.762024 5.738935 1.427041 -0.204758 31.110217 0.41522168E+03 0.97186350E+04 8.857971 7.002657 -0.053200 1.970097 0.998566 29.553822 86.750278 0.590886 0.442871 -1.040576 -0.008585 -0.008705 0.020231 0.023638 0.009150 -0.018440 -0.029250 0.029752 -0.052603 -0.042793 0.002481 0.040312 9.915435 8.264467 -0.988538 3.013060 8.510343 3.670966 12.971496 0.000007 30 C 1.687326 6.003958 2.571185 0.134636 26.098912 0.32804504E+03 0.72157986E+04 7.798976 6.136290 0.131444 2.076968 0.999397 25.306189 71.262974 0.646913 0.430437 -1.051365 0.018677 -0.050321 -0.007330 0.054174 0.013856 -0.024427 -0.010490 0.006668 -0.044208 -0.029669 -0.005475 0.035144 8.737727 8.424478 -1.154353 2.749711 7.836236 2.464286 9.952467 0.000013 31 C 7.419075 3.378193 4.719471 -0.028896 37.648991 0.45369447E+03 0.10701334E+05 9.718892 7.050886 0.049124 2.016429 0.999392 27.483803 77.254241 0.631941 0.410918 -1.075662 0.024858 -0.040308 0.006365 0.047783 0.003688 -0.007999 0.000986 0.010548 0.011898 -0.009570 -0.002248 0.011819 11.784770 12.413200 -3.726317 1.654547 17.435674 0.507650 5.505437 0.000002 32 C 5.966940 7.856891 2.615599 0.587919 22.981063 0.24991919E+03 0.51799101E+04 7.480488 5.612964 -0.021350 2.050718 0.999441 22.438883 63.070617 0.625126 0.472733 -1.018290 0.001786 -0.023527 0.057250 0.061921 -0.062580 -0.022208 0.048176 -0.020033 -0.161004 -0.074850 -0.031777 0.106627 8.779446 7.237967 1.762631 0.421997 6.911664 -3.124445 12.188706 0.000003 33 C 5.902715 8.492859 1.251316 -0.029724 36.325693 0.44753746E+03 0.10513097E+05 9.488820 7.007752 0.082008 2.027770 0.999398 27.311373 76.446294 0.633644 0.411490 -1.076006 -0.009281 0.021848 -0.037335 0.044242 -0.001426 -0.004295 0.004205 -0.000167 -0.009151 -0.006769 0.000100 0.006669 11.324209 8.010391 2.014825 0.791947 9.239758 -5.192722 16.722480 0.000005 34 C 6.827357 9.449813 0.869935 -0.110222 33.482322 0.43756475E+03 0.10289284E+05 8.945669 6.932286 0.215654 2.035228 0.999310 29.239029 83.681850 0.632443 0.411853 -1.068638 -0.017159 -0.000204 -0.021397 0.027428 0.007197 0.012401 0.016689 0.021070 -0.008145 -0.023133 -0.002550 0.025683 10.061885 7.508158 2.057786 0.676252 8.817168 -3.995657 13.860328 0.000003 35 C 4.882301 8.144158 0.373657 -0.116126 32.859119 0.43505410E+03 0.10246672E+05 8.941157 6.993337 0.035905 1.977957 0.999539 29.524167 85.410432 0.616893 0.421558 -1.059206 0.010855 0.018649 -0.010910 0.024179 0.020113 -0.013293 0.006971 -0.003420 -0.044082 -0.028444 0.000514 0.027930 9.996691 7.624362 1.551182 1.250901 7.885407 -3.795159 14.480303 0.000008 36 C 3.769977 8.838502 5.026507 0.587793 23.656670 0.26086383E+03 0.54618414E+04 7.617223 5.731545 -0.025867 2.042929 0.999666 22.683138 63.960309 0.619470 0.472238 -1.019146 0.036186 -0.055032 0.002834 0.065924 0.023002 -0.026996 -0.013909 0.023952 0.295918 -0.075281 -0.030489 0.105770 8.944596 10.211358 -2.408274 0.872179 12.117434 0.362679 4.504997 0.000004 37 C 9.479179 10.082826 4.414366 -0.115861 35.168965 0.47271947E+03 0.11421566E+05 9.525413 7.401125 -0.210133 1.901913 0.999034 30.464959 90.662708 0.583392 0.434534 -1.046216 0.006950 0.026145 0.004673 0.027454 0.014144 -0.010405 0.009244 -0.001389 0.029405 -0.024675 0.009229 0.015446 10.824991 12.222669 -2.270610 1.935289 14.454424 0.273325 5.797881 0.000003 38 C 3.562332 11.323428 5.340302 -0.109390 34.673805 0.45742829E+03 0.10923375E+05 9.318909 7.196109 -0.012809 1.964606 0.999651 29.853811 87.322170 0.604183 0.424525 -1.056013 -0.020611 0.003559 -0.014281 0.025327 0.010703 0.003202 -0.001017 0.042522 0.009748 -0.025532 0.002924 0.022608 10.618575 10.260597 -1.797557 1.591124 16.041873 0.611446 5.553257 -0.000004 39 C 7.567665 9.370536 7.251069 0.095022 25.536616 0.32738741E+03 0.71973858E+04 7.631865 6.114228 0.202408 2.086982 0.999694 25.817943 72.673093 0.650640 0.428206 -1.052781 0.014203 -0.049401 -0.009886 0.052345 0.009286 -0.012012 -0.023110 0.005725 -0.082277 -0.039200 0.006020 0.033180 8.360634 7.144052 -0.680224 3.137263 8.667296 1.753994 9.270553 0.000005 40 C 8.279451 9.714715 8.369144 -0.178071 31.924012 0.44292812E+03 0.10452399E+05 8.711877 7.011964 0.251704 2.058654 0.999660 29.326215 84.217749 0.623514 0.416272 -1.065257 0.015074 -0.008699 -0.014763 0.022822 0.007625 -0.014549 0.010849 -0.030732 -0.010684 -0.027509 0.005657 0.021852 9.510543 7.904415 -0.874003 4.281907 8.914008 1.471244 11.713204 0.000007 41 C 9.082918 8.787638 9.028595 0.125675 32.234057 0.36708028E+03 0.82130682E+04 8.835692 6.387427 0.087552 2.055234 0.999325 25.049638 68.613950 0.656810 0.416795 -1.071676 -0.010379 -0.006707 0.001176 0.012413 0.002699 -0.009071 0.000258 0.004275 -0.003091 -0.008955 -0.001427 0.010381 10.655270 7.655591 -0.716575 4.747238 8.044578 2.990451 16.265641 0.000007 42 C 1.643869 7.747845 8.228178 -0.204757 31.110198 0.41522136E+03 0.97186269E+04 8.857972 7.002658 -0.053201 1.970097 0.998566 29.553810 86.750271 0.590886 0.442871 -1.040576 0.008585 0.008705 -0.020231 0.023638 0.009150 -0.018440 -0.029250 0.029752 -0.052604 -0.042793 0.002481 0.040312 9.915436 8.264468 -0.988539 3.013060 8.510344 3.670966 12.971497 0.000008 43 C 8.718567 7.482822 7.084034 0.134636 26.098892 0.32804473E+03 0.72157903E+04 7.798975 6.136289 0.131445 2.076968 0.999397 25.306173 71.262929 0.646912 0.430437 -1.051364 -0.018678 0.050321 0.007330 0.054174 0.013856 -0.024427 -0.010490 0.006669 -0.044208 -0.029669 -0.005475 0.035144 8.737725 8.424476 -1.154352 2.749711 7.836234 2.464285 9.952466 0.000013 44 C 2.986818 10.108587 4.935748 -0.028895 37.648937 0.45369371E+03 0.10701311E+05 9.718883 7.050880 0.049124 2.016429 0.999392 27.483782 77.254170 0.631941 0.410918 -1.075662 -0.024858 0.040308 -0.006365 0.047783 0.003688 -0.007999 0.000986 0.010548 0.011899 -0.009571 -0.002248 0.011819 11.784758 12.413188 -3.726311 1.654545 17.435654 0.507650 5.505432 0.000001 45 N 2.724774 5.298409 2.965118 -0.198673 33.874315 0.47100550E+03 0.11113356E+05 8.790814 7.061940 0.002827 2.054648 0.996863 26.683069 72.836078 0.653783 0.397057 -1.094768 -0.064356 -0.037870 -0.116649 0.138502 -0.025406 -0.047788 -0.018648 -0.025850 -0.128378 -0.078925 0.027400 0.051525 9.871097 10.286515 -0.344798 3.381089 10.338501 2.472855 8.988275 0.000006 46 N 7.681119 8.188371 6.690101 -0.198673 33.874308 0.47100540E+03 0.11113353E+05 8.790812 7.061939 0.002828 2.054648 0.996863 26.683065 72.836060 0.653783 0.397057 -1.094768 0.064356 0.037870 0.116649 0.138502 -0.025406 -0.047788 -0.018648 -0.025850 -0.128378 -0.078925 0.027400 0.051525 9.871095 10.286513 -0.344797 3.381089 10.338498 2.472854 8.988274 0.000005 47 O 3.519258 5.274467 6.263341 -0.540766 35.380022 0.55619233E+03 0.13454099E+05 8.502635 7.282007 0.438081 2.209265 0.995208 27.008248 70.691161 0.708220 0.357527 -1.142741 0.018661 0.012322 0.004016 0.022720 -0.023983 0.037612 0.042173 0.021397 0.010645 -0.070568 0.022738 0.047830 9.292247 9.412469 1.195994 2.596974 6.572895 -0.222989 11.891377 0.000003 48 O 5.323078 6.472172 6.766377 -0.583591 40.048050 0.61571933E+03 0.15338775E+05 9.365358 7.747277 0.202177 2.098520 0.997719 28.634618 77.060002 0.672592 0.365550 -1.131877 -0.018182 -0.012947 0.012786 0.025724 -0.014847 -0.050312 0.009747 -0.031205 -0.213574 -0.093554 0.028694 0.064861 10.552831 10.621909 4.325259 -3.220304 10.463419 -3.826758 10.573166 0.000009 49 O 5.408684 4.542712 4.306228 -0.553078 37.541663 0.56863440E+03 0.13862918E+05 8.916580 7.390894 0.209000 2.117852 0.997287 27.705026 73.342655 0.697417 0.360240 -1.137986 0.018683 0.013170 0.002777 0.023026 -0.006269 0.001695 -0.020540 0.131184 0.097397 -0.085661 0.035511 0.050150 10.028334 15.539449 -3.121943 1.807225 8.388638 -0.267959 6.156914 -0.000004 50 O 7.244402 5.725442 4.914506 -0.546972 39.267404 0.61579266E+03 0.15322364E+05 9.229693 7.745657 0.088232 2.083860 0.995493 27.840249 74.580046 0.673754 0.365353 -1.133411 -0.016730 -0.013955 -0.001205 0.021819 0.047159 -0.008973 0.009973 -0.082035 0.084206 -0.077966 0.028106 0.049860 10.349859 8.343063 0.565552 -0.047675 16.035995 2.063350 6.670519 0.000011 51 O 6.886635 8.212313 3.391878 -0.540766 35.380030 0.55619251E+03 0.13454105E+05 8.502636 7.282009 0.438080 2.209265 0.995208 27.008252 70.691179 0.708220 0.357527 -1.142741 -0.018661 -0.012322 -0.004016 0.022720 -0.023983 0.037612 0.042173 0.021397 0.010645 -0.070568 0.022738 0.047830 9.292249 9.412472 1.195994 2.596974 6.572896 -0.222989 11.891379 0.000004 52 O 5.082815 7.014608 2.888842 -0.583590 40.048057 0.61571946E+03 0.15338779E+05 9.365360 7.747278 0.202177 2.098520 0.997719 28.634620 77.060015 0.672592 0.365550 -1.131877 0.018182 0.012947 -0.012786 0.025724 -0.014847 -0.050312 0.009747 -0.031205 -0.213574 -0.093555 0.028694 0.064861 10.552833 10.621911 4.325260 -3.220305 10.463421 -3.826758 10.573167 0.000009 53 O 4.997209 8.944068 5.348991 -0.553078 37.541644 0.56863407E+03 0.13862908E+05 8.916576 7.390891 0.209000 2.117852 0.997287 27.705019 73.342625 0.697417 0.360240 -1.137986 -0.018683 -0.013170 -0.002776 0.023026 -0.006269 0.001696 -0.020540 0.131184 0.097397 -0.085661 0.035511 0.050150 10.028330 15.539442 -3.121941 1.807224 8.388636 -0.267959 6.156911 -0.000004 54 O 3.161491 7.761338 4.740713 -0.546972 39.267391 0.61579239E+03 0.15322355E+05 9.229692 7.745655 0.088231 2.083859 0.995493 27.840242 74.580021 0.673754 0.365353 -1.133411 0.016729 0.013955 0.001205 0.021819 0.047159 -0.008973 0.009973 -0.082035 0.084206 -0.077966 0.028106 0.049860 10.349857 8.343062 0.565551 -0.047674 16.035993 2.063350 6.670518 0.000011 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000174 The total net atomic charge of the unit cell is 0.000001 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= 2082 The rms potential error without charges in kcal/mol is= 1.80759 The rms potential error with partial charges in kcal/mol is= 0.69976 The RRMSE value at monopole order= 0.38712 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.68474 The RRMSE value at monopole order with cloud penetration is= 0.37881 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.54630 The RRMSE value at dipole order= 0.30223 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.53047 The RRMSE value at dipole order with cloud penetration= 0.29347 ****************************************************** 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.