58 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.198000 0.000000 0.000000 }, { 0.000000 9.330000 0.000000 }, { -4.594946 0.000000 8.469886 }] Zn 7.795401 4.112571 1.161391 0.726991 Zn -3.192347 8.777571 7.308495 0.726990 H 5.520004 4.747104 0.592892 0.308873 H 5.466010 3.423177 1.167150 0.310238 H -0.103101 6.937788 0.786852 0.074503 H 5.176941 5.332095 4.483958 0.127841 H 5.333822 6.885540 4.599995 0.132076 H -2.042055 4.031493 5.557939 0.286451 H 4.158788 4.179840 6.542140 0.119144 H -1.685302 6.709203 5.286903 0.082534 H -0.567092 2.692638 6.652248 0.142935 H -1.021267 3.259902 8.043851 0.154598 H 1.506811 3.863553 7.098611 0.078890 H 1.271194 2.466852 7.749946 0.084226 H -0.916950 0.082104 7.876994 0.308871 H -0.862956 8.088177 7.302736 0.310238 H 4.706155 2.272788 7.683034 0.074503 H -0.573887 0.667095 3.985928 0.127840 H -0.730768 2.220540 3.869891 0.132075 H 6.645109 8.696493 2.911947 0.286451 H 0.444266 8.844840 1.927746 0.119144 H 6.288356 2.044203 3.182983 0.082535 H 5.170146 7.357638 1.817638 0.142932 H 5.624321 7.924902 0.426035 0.154598 H 3.096243 8.528553 1.371275 0.078890 H 3.331860 7.131852 0.719940 0.084223 C 9.155218 6.483417 -0.022869 0.143811 C 5.583283 6.041175 5.006550 -0.299087 C 4.370545 4.978488 6.967328 -0.148932 C -2.096162 5.892828 4.933709 0.041215 C -1.739066 5.768739 3.458254 0.597307 C -0.763477 4.749903 6.636156 0.552218 C 5.021491 5.993592 6.398152 0.180534 C -0.433415 3.409182 7.292572 -0.362465 C 0.975482 3.390522 7.757569 0.033195 C 0.042782 1.818417 0.022869 0.143811 C -0.980229 1.376175 3.463336 -0.299086 C 0.232509 0.313488 1.502558 -0.148932 C 6.699216 1.227828 3.536177 0.041215 C 6.342120 1.103739 5.011632 0.597308 C 5.366531 0.084903 1.833730 0.552218 C -0.418437 1.328592 2.071734 0.180534 C 5.036469 8.074182 1.177314 -0.362466 C 3.627572 8.055522 0.712317 0.033196 N 5.889745 3.926997 0.553931 -0.592879 N 5.146136 6.996567 7.384047 -0.364720 N -1.654280 4.780692 5.723102 -0.391182 N 4.056597 5.279847 8.269997 -0.297576 N -1.286691 8.591997 7.915955 -0.592878 N -0.543082 2.331567 1.085839 -0.364720 N 6.257334 0.115692 2.746784 -0.391182 N 0.546457 0.614847 0.199889 -0.297576 O -1.576931 4.605288 3.020361 -0.558880 O 7.577267 6.779178 2.787439 -0.573646 O -0.258777 5.852709 7.033393 -0.588210 O 6.179985 9.270288 5.449525 -0.558880 O -2.974213 2.114178 5.682447 -0.573646 O 4.861831 1.187709 1.436493 -0.588210 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 7.795401 4.112571 1.161391 0.726991 89.953708 0.18664327E+04 0.59226337E+05 16.133311 13.932170 0.494615 2.009638 0.995478 47.852753 129.530891 0.494934 0.389993 -1.153678 -0.012251 0.002768 0.070581 0.071690 0.016992 0.016607 0.034058 0.006913 0.186245 -0.051445 -0.025679 0.077124 18.114598 16.291625 -0.312674 -2.241156 19.753470 -0.703716 18.298698 -0.000008 2 Zn -3.192347 8.777571 7.308495 0.726990 89.953706 0.18664327E+04 0.59226339E+05 16.133309 13.932169 0.494617 2.009638 0.995478 47.852756 129.530893 0.494934 0.389993 -1.153678 0.012250 0.002768 -0.070581 0.071690 -0.016992 0.016607 -0.034058 0.006913 0.186244 -0.051445 -0.025679 0.077124 18.114595 16.291623 0.312673 -2.241157 19.753465 0.703717 18.298698 -0.000009 3 H 5.520004 4.747104 0.592892 0.308873 0.566906 0.37566441E+01 0.31264791E+02 1.254975 1.233980 -1.031465 2.505011 0.999971 2.649833 7.382601 0.484176 1.520012 -0.663103 -0.011031 0.020859 -0.001854 0.023669 -0.002510 -0.006862 0.007350 -0.011783 0.012016 -0.011077 -0.002343 0.013421 1.262573 1.106310 -0.142075 0.053429 1.564121 0.040198 1.117287 0.000003 4 H 5.466010 3.423177 1.167150 0.310238 0.625019 0.42307807E+01 0.36122241E+02 1.318333 1.291864 -1.086725 2.474678 0.999710 2.683259 7.469684 0.484961 1.479260 -0.670406 -0.013817 -0.014001 0.011770 0.022923 -0.000312 -0.005121 0.007029 -0.000198 0.025082 -0.008372 -0.004508 0.012880 1.329182 1.125282 0.096007 -0.046762 1.408548 -0.261347 1.453717 0.000001 5 H -0.103101 6.937788 0.786852 0.074503 1.307522 0.93484607E+01 0.95497915E+02 1.957001 1.770429 -1.310687 2.229195 0.994808 3.947880 11.304014 0.476874 1.257327 -0.711488 -0.002901 0.025556 0.042747 0.049889 0.007819 0.000592 0.007007 -0.016743 0.025158 -0.015831 0.001175 0.014656 2.034051 1.572953 -0.012981 -0.251746 2.010373 0.627453 2.518827 -0.000001 6 H 5.176941 5.332095 4.483958 0.127841 1.105469 0.86318108E+01 0.85651476E+02 1.730681 1.689097 -0.729984 2.533778 0.999368 3.335562 9.136669 0.498006 1.239477 -0.720578 -0.010466 -0.023082 -0.011434 0.027803 0.004414 0.003932 0.003731 0.000022 -0.001993 -0.004169 -0.003929 0.008098 1.745331 1.584113 0.165013 0.104086 1.825298 0.285054 1.826582 -0.000003 7 H 5.333822 6.885540 4.599995 0.132076 1.156586 0.88187138E+01 0.88622666E+02 1.816194 1.728247 -1.173121 2.321689 0.995324 3.593715 10.146255 0.479876 1.270099 -0.710969 -0.008433 0.026659 -0.005305 0.028460 -0.009668 0.004748 -0.004841 0.004629 -0.015106 -0.008191 -0.006558 0.014749 1.867570 1.525883 -0.179047 0.059494 2.256561 -0.432918 1.820267 -0.000000 8 H -2.042055 4.031493 5.557939 0.286451 0.555507 0.35539681E+01 0.29354397E+02 1.247673 1.205145 -1.235566 2.375125 0.998543 2.958635 8.381815 0.483894 1.532486 -0.657609 -0.015626 -0.016833 -0.004207 0.023350 -0.002294 0.011214 -0.007887 -0.003014 -0.006364 -0.013779 -0.000626 0.014405 1.274259 1.166763 0.153540 0.109707 1.519118 0.072133 1.136896 0.000008 9 H 4.158788 4.179840 6.542140 0.119144 1.190102 0.87810343E+01 0.87964306E+02 1.835651 1.721752 -1.027530 2.395869 0.997287 3.502067 9.804199 0.482968 1.265980 -0.713045 -0.004622 -0.034094 -0.020075 0.039834 0.011524 -0.006500 0.007694 -0.020235 0.033378 -0.023338 0.007092 0.016247 1.867220 1.623210 0.240186 0.007238 2.340246 0.267488 1.638205 -0.000007 10 H -1.685302 6.709203 5.286903 0.082534 1.342592 0.11190536E+02 0.12021702E+03 2.048608 1.977334 -1.461777 2.169879 0.991431 4.173555 12.471771 0.435162 1.310208 -0.700424 0.013716 0.035658 0.016256 0.041519 0.004937 -0.003915 0.001045 -0.013845 -0.024915 -0.010833 -0.001824 0.012657 2.093232 1.799180 0.201861 0.163182 2.474122 0.259241 2.006395 0.000005 11 H -0.567092 2.692638 6.652248 0.142935 0.947039 0.70039748E+01 0.66689839E+02 1.613986 1.560193 -0.834787 2.487232 0.998913 3.387997 9.422994 0.493569 1.303297 -0.703815 0.002372 -0.017362 -0.015831 0.023616 -0.005560 -0.001451 0.006385 -0.005231 -0.001426 -0.007154 -0.002935 0.010089 1.642417 1.431228 0.135105 0.233364 1.769523 0.344151 1.726501 0.000002 12 H -1.021267 3.259902 8.043851 0.154598 0.976385 0.76399549E+01 0.73932600E+02 1.624025 1.614848 -0.740010 2.542351 0.999599 3.248199 8.944229 0.494489 1.279982 -0.710927 -0.010323 -0.004921 0.023844 0.026445 -0.001508 -0.005894 0.000632 0.012527 0.016008 -0.009110 -0.001423 0.010534 1.617687 1.680585 0.082158 -0.212063 1.431546 -0.132471 1.740931 0.000004 13 H 1.506811 3.863553 7.098611 0.078890 1.202494 0.96512088E+01 0.98353291E+02 1.802122 1.760007 -0.910566 2.426492 0.997150 3.653882 10.101317 0.499368 1.203589 -0.726803 0.016466 0.022524 -0.024980 0.037450 0.008642 -0.000357 0.003754 0.011068 0.049884 -0.018915 0.001804 0.017110 1.805326 1.951047 0.257789 -0.245648 1.663140 -0.306841 1.801792 -0.000009 14 H 1.271194 2.466852 7.749946 0.084226 1.195613 0.93615220E+01 0.94201209E+02 1.765825 1.710882 -0.907364 2.430212 0.997740 3.505385 9.472452 0.519124 1.172533 -0.735264 0.006841 -0.036230 0.002903 0.036984 -0.007007 0.005980 0.010938 -0.015602 0.007123 -0.017009 0.001252 0.015757 1.784314 1.611875 -0.267383 0.098111 2.292848 -0.108058 1.448219 -0.000004 15 H -0.916950 0.082104 7.876994 0.308871 0.566908 0.37566554E+01 0.31264915E+02 1.254978 1.233983 -1.031466 2.505010 0.999971 2.649838 7.382623 0.484175 1.520015 -0.663103 0.011031 0.020859 0.001854 0.023669 0.002510 -0.006862 -0.007350 -0.011784 0.012016 -0.011077 -0.002343 0.013421 1.262576 1.106313 0.142076 0.053429 1.564126 -0.040198 1.117290 0.000003 16 H -0.862956 8.088177 7.302736 0.310238 0.625019 0.42307814E+01 0.36122250E+02 1.318333 1.291865 -1.086724 2.474678 0.999710 2.683259 7.469685 0.484961 1.479261 -0.670406 0.013817 -0.014001 -0.011770 0.022923 0.000312 -0.005121 -0.007029 -0.000198 0.025082 -0.008372 -0.004508 0.012880 1.329183 1.125282 -0.096008 -0.046762 1.408549 0.261347 1.453717 0.000001 17 H 4.706155 2.272788 7.683034 0.074503 1.307522 0.93484669E+01 0.95497996E+02 1.957002 1.770430 -1.310687 2.229195 0.994808 3.947881 11.304019 0.476874 1.257328 -0.711488 0.002901 0.025556 -0.042747 0.049889 -0.007819 0.000592 -0.007007 -0.016743 0.025158 -0.015831 0.001175 0.014656 2.034052 1.572953 0.012981 -0.251746 2.010374 -0.627453 2.518829 -0.000001 18 H -0.573887 0.667095 3.985928 0.127840 1.105471 0.86318282E+01 0.85651698E+02 1.730684 1.689099 -0.729985 2.533778 0.999368 3.335565 9.136682 0.498005 1.239478 -0.720578 0.010466 -0.023082 0.011434 0.027804 -0.004414 0.003932 -0.003731 0.000022 -0.001992 -0.004169 -0.003929 0.008098 1.745333 1.584115 -0.165013 0.104086 1.825300 -0.285055 1.826584 -0.000003 19 H -0.730768 2.220540 3.869891 0.132075 1.156587 0.88187262E+01 0.88622821E+02 1.816196 1.728248 -1.173121 2.321689 0.995324 3.593717 10.146262 0.479876 1.270099 -0.710969 0.008433 0.026659 0.005305 0.028460 0.009668 0.004748 0.004841 0.004629 -0.015106 -0.008191 -0.006558 0.014749 1.867572 1.525884 0.179048 0.059494 2.256564 0.432919 1.820268 -0.000000 20 H 6.645109 8.696493 2.911947 0.286451 0.555507 0.35539712E+01 0.29354427E+02 1.247673 1.205146 -1.235567 2.375124 0.998543 2.958636 8.381817 0.483894 1.532485 -0.657609 0.015626 -0.016833 0.004207 0.023350 0.002294 0.011214 0.007887 -0.003014 -0.006364 -0.013779 -0.000626 0.014405 1.274259 1.166764 -0.153540 0.109707 1.519119 -0.072132 1.136896 0.000008 21 H 0.444266 8.844840 1.927746 0.119144 1.190103 0.87810451E+01 0.87964448E+02 1.835653 1.721754 -1.027532 2.395868 0.997287 3.502069 9.804209 0.482968 1.265981 -0.713045 0.004622 -0.034094 0.020075 0.039834 -0.011524 -0.006500 -0.007694 -0.020235 0.033378 -0.023339 0.007092 0.016247 1.867222 1.623212 -0.240187 0.007238 2.340248 -0.267488 1.638207 -0.000007 22 H 6.288356 2.044203 3.182983 0.082535 1.342591 0.11190527E+02 0.12021690E+03 2.048607 1.977333 -1.461776 2.169879 0.991431 4.173553 12.471765 0.435162 1.310208 -0.700424 -0.013716 0.035658 -0.016256 0.041519 -0.004937 -0.003915 -0.001045 -0.013845 -0.024915 -0.010833 -0.001824 0.012657 2.093231 1.799179 -0.201861 0.163182 2.474121 -0.259240 2.006394 0.000005 23 H 5.170146 7.357638 1.817638 0.142932 0.947042 0.70040072E+01 0.66690230E+02 1.613990 1.560198 -0.834791 2.487229 0.998913 3.388006 9.423027 0.493568 1.303298 -0.703815 -0.002372 -0.017362 0.015831 0.023616 0.005560 -0.001451 -0.006385 -0.005231 -0.001426 -0.007154 -0.002935 0.010089 1.642422 1.431232 -0.135105 0.233365 1.769528 -0.344153 1.726506 0.000002 24 H 5.624321 7.924902 0.426035 0.154598 0.976387 0.76399742E+01 0.73932827E+02 1.624026 1.614850 -0.740010 2.542350 0.999599 3.248203 8.944240 0.494490 1.279981 -0.710927 0.010323 -0.004921 -0.023844 0.026445 0.001508 -0.005894 -0.000632 0.012527 0.016007 -0.009110 -0.001423 0.010534 1.617688 1.680586 -0.082158 -0.212063 1.431547 0.132471 1.740933 0.000004 25 H 3.096243 8.528553 1.371275 0.078890 1.202494 0.96512088E+01 0.98353299E+02 1.802122 1.760007 -0.910565 2.426492 0.997150 3.653882 10.101320 0.499368 1.203590 -0.726803 -0.016466 0.022524 0.024980 0.037450 -0.008642 -0.000357 -0.003754 0.011068 0.049884 -0.018915 0.001804 0.017110 1.805327 1.951048 -0.257790 -0.245649 1.663141 0.306841 1.801793 -0.000009 26 H 3.331860 7.131852 0.719940 0.084223 1.195617 0.93615647E+01 0.94201753E+02 1.765830 1.710887 -0.907368 2.430209 0.997740 3.505392 9.472479 0.519123 1.172534 -0.735264 -0.006841 -0.036230 -0.002903 0.036984 0.007007 0.005980 -0.010938 -0.015603 0.007123 -0.017009 0.001252 0.015757 1.784319 1.611879 0.267385 0.098111 2.292856 0.108058 1.448223 -0.000004 27 C 9.155218 6.483417 -0.022869 0.143811 25.311462 0.30526604E+03 0.66214474E+04 7.571289 5.864965 0.200243 2.063919 0.999780 26.308069 74.535405 0.668264 0.422555 -1.052017 -0.001375 -0.022441 -0.061847 0.065807 -0.028265 0.019460 0.027802 0.025006 0.020957 -0.053442 0.025508 0.027933 8.455901 5.939455 1.927190 -2.317142 9.544076 1.362610 9.884173 -0.000007 28 C 5.583283 6.041175 5.006550 -0.299087 30.836400 0.45530778E+03 0.10889326E+05 8.652630 7.117095 -0.296965 1.883708 0.997127 31.028132 91.626704 0.613873 0.417188 -1.057781 0.051959 -0.016755 0.050527 0.074387 -0.001078 0.013001 0.009463 0.005699 -0.079432 -0.032211 0.012171 0.020040 9.807151 10.040125 -0.820046 -3.000223 7.288579 -0.426921 12.092750 -0.000019 29 C 4.370545 4.978488 6.967328 -0.148932 30.782479 0.41159801E+03 0.95858070E+04 8.515424 6.748624 0.310066 2.065428 0.999434 29.852531 86.611269 0.633815 0.414943 -1.060630 -0.027129 -0.018848 0.101088 0.106349 -0.002951 -0.013332 0.050355 -0.042061 0.053761 -0.040671 -0.026190 0.066861 9.452005 7.430406 2.946951 -2.782025 11.008732 -0.011169 9.916876 -0.000020 30 C -2.096162 5.892828 4.933709 0.041215 27.378480 0.37373056E+03 0.84884111E+04 8.038910 6.472848 -0.413615 1.902178 0.997582 26.381471 75.355094 0.641468 0.420401 -1.058167 -0.040561 -0.081363 0.084632 0.124208 -0.021379 0.020982 -0.032488 -0.018396 -0.145600 -0.062168 0.000994 0.061173 9.316636 8.186853 -1.560667 -0.175656 7.876749 -1.073185 11.886307 0.000003 31 C -1.739066 5.768739 3.458254 0.597307 22.723202 0.23823882E+03 0.48575798E+04 7.316707 5.433147 0.104982 2.096530 0.999410 21.726777 59.703119 0.646513 0.464645 -1.027220 0.021744 -0.022390 -0.056695 0.064718 0.000565 0.031910 0.004452 0.168556 -0.183623 -0.068088 -0.052408 0.120496 8.611517 4.309082 -0.599876 -1.642789 9.815671 -0.028759 11.709799 0.000001 32 C -0.763477 4.749903 6.636156 0.552218 22.893444 0.25432469E+03 0.52503050E+04 7.329858 5.574761 0.286767 2.162749 0.999553 21.592659 58.942900 0.647463 0.458242 -1.034846 0.010351 0.028562 -0.003077 0.030535 -0.026937 -0.040089 -0.011366 0.043069 0.017217 -0.053363 -0.001861 0.055223 8.460002 8.015016 -1.082947 4.536735 8.820182 -1.344080 8.544806 -0.000001 33 C 5.021491 5.993592 6.398152 0.180534 32.471117 0.37595912E+03 0.85085575E+04 9.019892 6.556200 0.087872 2.044790 0.999440 25.625278 71.866469 0.631242 0.428741 -1.058326 0.050926 0.064488 -0.007346 0.082500 0.006518 -0.032857 0.020680 -0.028252 0.153956 -0.054331 -0.011701 0.066032 10.814328 8.452049 1.861746 -5.694374 8.534917 -0.372289 15.456018 -0.000006 34 C -0.433415 3.409182 7.292572 -0.362465 30.822991 0.46811000E+03 0.11211099E+05 8.559755 7.134261 -0.153829 1.937498 0.996866 30.532478 88.607465 0.627227 0.407738 -1.069768 0.062955 0.011226 0.018051 0.066447 -0.011109 0.005390 0.017895 0.049237 0.039784 -0.040142 0.018617 0.021525 9.682236 11.214972 -1.193128 3.773326 8.994887 -1.688112 8.836848 -0.000009 35 C 0.975482 3.390522 7.757569 0.033195 21.992809 0.31562770E+03 0.69254504E+04 7.023847 5.998846 -0.199733 1.953484 0.999459 26.716036 76.919088 0.652892 0.427555 -1.045614 -0.070076 0.058332 0.101101 0.136142 0.011160 0.026877 0.040320 0.015996 0.167165 -0.051117 -0.028344 0.079461 7.715732 9.197084 -0.053908 2.852604 6.113274 -0.131166 7.836839 -0.000019 36 C 0.042782 1.818417 0.022869 0.143811 25.311467 0.30526610E+03 0.66214489E+04 7.571290 5.864965 0.200243 2.063919 0.999780 26.308073 74.535421 0.668264 0.422555 -1.052017 0.001375 -0.022441 0.061847 0.065807 0.028265 0.019460 -0.027802 0.025007 0.020957 -0.053442 0.025508 0.027933 8.455902 5.939455 -1.927190 -2.317142 9.544077 -1.362611 9.884174 -0.000007 37 C -0.980229 1.376175 3.463336 -0.299086 30.836373 0.45530728E+03 0.10889311E+05 8.652623 7.117089 -0.296965 1.883708 0.997127 31.028118 91.626647 0.613873 0.417188 -1.057781 -0.051958 -0.016755 -0.050527 0.074386 0.001078 0.013001 -0.009463 0.005699 -0.079432 -0.032211 0.012171 0.020040 9.807144 10.040116 0.820044 -3.000218 7.288576 0.426921 12.092739 -0.000018 38 C 0.232509 0.313488 1.502558 -0.148932 30.782496 0.41159828E+03 0.95858152E+04 8.515427 6.748626 0.310066 2.065428 0.999434 29.852545 86.611324 0.633815 0.414943 -1.060630 0.027129 -0.018848 -0.101088 0.106349 0.002951 -0.013332 -0.050355 -0.042061 0.053762 -0.040671 -0.026190 0.066861 9.452008 7.430408 -2.946953 -2.782026 11.008737 0.011169 9.916879 -0.000019 39 C 6.699216 1.227828 3.536177 0.041215 27.378474 0.37373047E+03 0.84884083E+04 8.038908 6.472846 -0.413613 1.902179 0.997582 26.381464 75.355057 0.641468 0.420401 -1.058167 0.040561 -0.081363 -0.084632 0.124208 0.021379 0.020982 0.032488 -0.018396 -0.145599 -0.062168 0.000994 0.061173 9.316633 8.186851 1.560666 -0.175656 7.876746 1.073185 11.886302 0.000002 40 C 6.342120 1.103739 5.011632 0.597308 22.723196 0.23823877E+03 0.48575785E+04 7.316706 5.433146 0.104983 2.096530 0.999410 21.726773 59.703106 0.646513 0.464645 -1.027220 -0.021744 -0.022390 0.056695 0.064718 -0.000565 0.031910 -0.004452 0.168556 -0.183622 -0.068088 -0.052409 0.120496 8.611516 4.309082 0.599876 -1.642789 9.815669 0.028759 11.709797 0.000002 41 C 5.366531 0.084903 1.833730 0.552218 22.893447 0.25432473E+03 0.52503060E+04 7.329859 5.574761 0.286767 2.162749 0.999553 21.592662 58.942911 0.647463 0.458242 -1.034846 -0.010351 0.028562 0.003077 0.030535 0.026937 -0.040089 0.011366 0.043069 0.017217 -0.053363 -0.001861 0.055223 8.460002 8.015016 1.082947 4.536734 8.820184 1.344080 8.544805 -0.000001 42 C -0.418437 1.328592 2.071734 0.180534 32.471132 0.37595932E+03 0.85085633E+04 9.019895 6.556202 0.087871 2.044790 0.999440 25.625286 71.866502 0.631242 0.428741 -1.058326 -0.050926 0.064488 0.007346 0.082500 -0.006518 -0.032857 -0.020680 -0.028252 0.153957 -0.054331 -0.011701 0.066032 10.814332 8.452052 -1.861747 -5.694376 8.534921 0.372289 15.456023 -0.000007 43 C 5.036469 8.074182 1.177314 -0.362466 30.822984 0.46810988E+03 0.11211096E+05 8.559754 7.134261 -0.153830 1.937498 0.996866 30.532484 88.607497 0.627227 0.407738 -1.069768 -0.062955 0.011225 -0.018051 0.066447 0.011109 0.005390 -0.017896 0.049237 0.039784 -0.040142 0.018617 0.021526 9.682235 11.214970 1.193128 3.773325 8.994887 1.688111 8.836848 -0.000009 44 C 3.627572 8.055522 0.712317 0.033196 21.992791 0.31562736E+03 0.69254411E+04 7.023841 5.998841 -0.199731 1.953485 0.999459 26.716024 76.919035 0.652893 0.427554 -1.045614 0.070076 0.058332 -0.101101 0.136142 -0.011160 0.026877 -0.040320 0.015995 0.167164 -0.051117 -0.028344 0.079461 7.715726 9.197074 0.053908 2.852599 6.113272 0.131165 7.836831 -0.000019 45 N 5.889745 3.926997 0.553931 -0.592879 28.920527 0.50208940E+03 0.12143581E+05 7.952063 7.249962 -0.400877 1.890642 0.994351 30.412328 86.491107 0.645088 0.392574 -1.088297 -0.017817 -0.050632 -0.116368 0.128150 -0.000299 -0.007827 0.037206 -0.055250 0.187522 -0.059479 -0.020119 0.079597 8.421862 8.345595 0.648648 2.751439 7.241813 0.602325 9.678179 -0.000006 46 N 5.146136 6.996567 7.384047 -0.364720 39.332197 0.56181226E+03 0.13808731E+05 9.526281 7.557689 0.277878 2.093512 0.998565 29.313344 80.812989 0.653620 0.381257 -1.109504 -0.044457 -0.104119 0.001466 0.113222 0.013138 -0.032819 0.017014 -0.007914 0.159729 -0.052982 -0.013204 0.066185 10.872077 7.960065 3.553495 -2.672678 13.962303 0.655445 10.693864 -0.000002 47 N -1.654280 4.780692 5.723102 -0.391182 36.460237 0.46171129E+03 0.10993418E+05 9.522178 7.165331 -0.579832 1.839625 0.998017 29.075112 83.474072 0.616894 0.416997 -1.066339 -0.028639 0.126293 -0.052959 0.139910 0.002658 0.042436 -0.038141 -0.039626 -0.070241 -0.068950 0.012098 0.056852 11.212692 10.563122 -2.337218 6.100008 10.243545 -3.184689 12.831410 0.000004 48 N 4.056597 5.279847 8.269997 -0.297576 39.343207 0.54249733E+03 0.13248416E+05 9.626829 7.476801 0.097565 2.035900 0.999207 28.956296 80.174152 0.649045 0.386425 -1.103227 0.062291 0.047786 -0.121899 0.144993 0.014749 -0.000742 0.050890 -0.069913 0.054526 -0.050186 -0.023780 0.073966 11.175813 8.969095 4.226032 -4.097711 12.723357 -2.040557 11.834989 -0.000006 49 N -1.286691 8.591997 7.915955 -0.592878 28.920515 0.50208914E+03 0.12143573E+05 7.952059 7.249958 -0.400877 1.890642 0.994351 30.412323 86.491081 0.645088 0.392574 -1.088297 0.017817 -0.050631 0.116368 0.128150 0.000299 -0.007827 -0.037206 -0.055250 0.187522 -0.059479 -0.020119 0.079597 8.421857 8.345588 -0.648647 2.751435 7.241812 -0.602325 9.678172 -0.000006 50 N -0.543082 2.331567 1.085839 -0.364720 39.332205 0.56181236E+03 0.13808734E+05 9.526283 7.557690 0.277877 2.093511 0.998565 29.313347 80.813003 0.653620 0.381257 -1.109504 0.044457 -0.104119 -0.001466 0.113222 -0.013138 -0.032819 -0.017014 -0.007914 0.159729 -0.052982 -0.013204 0.066185 10.872079 7.960066 -3.553496 -2.672679 13.962307 -0.655445 10.693865 -0.000002 51 N 6.257334 0.115692 2.746784 -0.391182 36.460253 0.46171153E+03 0.10993426E+05 9.522182 7.165333 -0.579833 1.839624 0.998017 29.075122 83.474116 0.616894 0.416997 -1.066339 0.028639 0.126293 0.052959 0.139910 -0.002658 0.042436 0.038141 -0.039626 -0.070241 -0.068950 0.012098 0.056852 11.212697 10.563126 2.337219 6.100011 10.243548 3.184690 12.831415 0.000004 52 N 0.546457 0.614847 0.199889 -0.297576 39.343204 0.54249728E+03 0.13248414E+05 9.626829 7.476800 0.097565 2.035900 0.999207 28.956295 80.174150 0.649045 0.386425 -1.103227 -0.062291 0.047786 0.121899 0.144993 -0.014749 -0.000742 -0.050890 -0.069913 0.054526 -0.050186 -0.023780 0.073966 11.175813 8.969094 -4.226032 -4.097711 12.723356 2.040557 11.834989 -0.000006 53 O -1.576931 4.605288 3.020361 -0.558880 36.532506 0.50207066E+03 0.11848348E+05 8.677032 6.877110 0.522609 2.233088 0.996389 26.914000 69.777369 0.734742 0.353247 -1.145188 0.013540 0.033564 -0.018427 0.040613 -0.010045 0.003492 0.061968 -0.028304 -0.031107 -0.060797 -0.007836 0.068633 10.004634 5.113323 -1.401983 -1.230334 13.111863 4.801713 11.788716 0.000007 54 O 7.577267 6.779178 2.787439 -0.573646 33.869010 0.48875855E+03 0.11423025E+05 8.173759 6.768949 0.984926 2.379764 0.996970 26.901109 68.737595 0.745487 0.351544 -1.149980 0.010026 -0.010630 -0.001703 0.014711 -0.004238 0.006259 -0.066530 0.033413 -0.198196 -0.103198 0.044621 0.058577 9.130181 5.479438 -0.101721 -0.962732 12.514142 -3.999205 9.396964 0.000002 55 O -0.258777 5.852709 7.033393 -0.588210 27.955722 0.45125625E+03 0.10321163E+05 7.068348 6.417926 1.165719 2.432200 0.998295 26.923503 67.691497 0.782354 0.342293 -1.159576 -0.040931 -0.022075 -0.018426 0.050022 0.022973 -0.022902 0.076382 -0.078831 -0.067816 -0.087564 -0.011649 0.099213 7.365463 6.276483 1.265670 1.832650 9.584552 2.235493 6.235355 -0.000015 56 O 6.179985 9.270288 5.449525 -0.558880 36.532491 0.50207044E+03 0.11848342E+05 8.677030 6.877108 0.522608 2.233088 0.996388 26.913994 69.777349 0.734742 0.353247 -1.145188 -0.013540 0.033564 0.018427 0.040613 0.010045 0.003491 -0.061968 -0.028304 -0.031107 -0.060797 -0.007836 0.068633 10.004630 5.113321 1.401982 -1.230333 13.111857 -4.801711 11.788712 0.000007 57 O -2.974213 2.114178 5.682447 -0.573646 33.869003 0.48875843E+03 0.11423022E+05 8.173758 6.768948 0.984926 2.379764 0.996970 26.901108 68.737588 0.745487 0.351544 -1.149980 -0.010026 -0.010630 0.001703 0.014711 0.004238 0.006259 0.066530 0.033413 -0.198196 -0.103198 0.044621 0.058577 9.130179 5.479437 0.101721 -0.962732 12.514139 3.999204 9.396962 0.000002 58 O 4.861831 1.187709 1.436493 -0.588210 27.955739 0.45125659E+03 0.10321173E+05 7.068351 6.417929 1.165718 2.432200 0.998295 26.923510 67.691525 0.782354 0.342293 -1.159576 0.040931 -0.022075 0.018426 0.050022 -0.022973 -0.022901 -0.076382 -0.078831 -0.067816 -0.087564 -0.011649 0.099214 7.365467 6.276486 -1.265671 1.832651 9.584557 -2.235494 6.235357 -0.000014 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000203 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= 15538 The rms potential error without charges in kcal/mol is= 3.42459 The rms potential error with partial charges in kcal/mol is= 0.58745 The RRMSE value at monopole order= 0.17154 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.58143 The RRMSE value at monopole order with cloud penetration is= 0.16978 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.65249 The RRMSE value at dipole order= 0.19053 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.65526 The RRMSE value at dipole order with cloud penetration= 0.19134 ****************************************************** 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.