60 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.331000 0.000000 0.000000 }, { -3.519001 9.190316 0.000000 }, { -1.690399 -1.548201 11.190646 }] Gd -0.962311 3.488731 11.027263 2.031694 Gd 5.083911 4.153384 0.163383 2.031693 H 4.723548 -1.468541 10.767640 0.132405 H 3.687867 5.341287 8.716394 0.136700 H -1.147979 -0.015324 9.364333 0.144697 H 3.559660 7.383325 6.358525 0.131131 H 3.449679 6.515014 4.264755 0.114110 H -2.244131 4.881532 4.719095 0.113471 H -2.143392 5.717568 6.886724 0.148118 H 2.917053 -0.079660 0.423006 0.132405 H 0.433733 2.300828 2.474252 0.136699 H 5.269579 7.657439 1.826313 0.144697 H 0.561940 0.258790 4.832121 0.131131 H 0.671921 1.127101 6.925891 0.114110 H 6.365731 2.760583 6.471551 0.113471 H 6.264992 1.924547 4.303922 0.148118 C 6.113050 0.777957 10.817997 0.674327 C 6.421755 -0.548504 10.189083 -0.008091 C 2.010306 7.593463 10.320014 -0.141131 C 2.315802 6.349576 9.785101 0.010708 C 3.476092 6.177402 9.063304 -0.233413 C 4.321402 7.243785 8.855158 0.282284 C 7.580584 -0.718212 9.456096 -0.215722 C 1.380783 5.201794 10.036890 0.653406 C -3.952316 6.606186 6.840842 0.283851 C 4.260506 6.863938 6.033996 -0.231653 C 4.206316 6.354341 4.781763 -0.072293 C 5.244707 5.595412 4.235660 -0.054608 C -2.958687 5.372874 5.053696 -0.085977 C -2.891745 5.875349 6.357406 -0.212796 C 5.180625 4.992503 2.900615 0.592192 C -1.991450 6.864158 0.372649 0.674327 C -2.300155 8.190619 1.001563 -0.008091 C 2.111294 0.048652 0.870632 -0.141131 C 1.805798 1.292539 1.405545 0.010708 C 0.645508 1.464713 2.127342 -0.233414 C -0.199802 0.398330 2.335488 0.282284 C -3.458984 8.360327 1.734550 -0.215721 C 2.740817 2.440321 1.153756 0.653405 C -1.257084 1.035929 4.349804 0.283852 C -0.138906 0.778177 5.156650 -0.231651 C -0.084716 1.287774 6.408883 -0.072292 C -1.123107 2.046703 6.954986 -0.054607 C 7.080287 2.269241 6.136950 -0.085976 C 7.013345 1.766766 4.833240 -0.212796 C -1.059025 2.649612 8.290031 0.592193 O -2.335289 1.647032 10.833664 -0.689988 O 6.660711 2.471243 0.126454 -0.669539 O 0.130866 5.388012 9.959675 -0.601376 O 1.862753 4.081475 10.362538 -0.737189 O 4.206334 5.305781 2.144128 -0.661326 O 6.065932 4.200456 2.480966 -0.617376 O -3.841562 7.101803 8.121052 -0.216618 O 6.456889 5.995083 0.356982 -0.689988 O -2.539111 5.170872 11.064192 -0.669538 O 3.990734 2.254103 1.230971 -0.601376 O 2.258847 3.560640 0.828108 -0.737189 O -0.084734 2.336334 9.046518 -0.661327 O -1.944332 3.441659 8.709680 -0.617376 O 7.963162 0.540312 3.069594 -0.216618 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 Gd -0.962311 3.488731 11.027263 2.031694 137.770604 0.31838379E+04 0.11034423E+06 18.060810 15.599973 1.593614 2.231501 0.998349 79.148459 193.083432 0.616566 0.286634 -1.303783 0.014182 -0.011000 -0.000379 0.017952 0.055265 0.038788 0.035798 0.019095 0.195905 -0.088779 -0.012341 0.101120 20.571685 22.368311 0.635303 0.800126 23.593825 -0.165367 15.752918 0.000106 2 Gd 5.083911 4.153384 0.163383 2.031693 137.770749 0.31838420E+04 0.11034441E+06 18.060826 15.599986 1.593609 2.231499 0.998349 79.148481 193.083543 0.616565 0.286634 -1.303783 -0.014182 0.010999 0.000379 0.017952 0.055265 0.038789 0.035798 0.019095 0.195905 -0.088779 -0.012341 0.101121 20.571704 22.368334 0.635307 0.800126 23.593846 -0.165366 15.752931 0.000106 3 H 4.723548 -1.468541 10.767640 0.132405 1.029695 0.75808641E+01 0.73688498E+02 1.708073 1.630509 -1.079835 2.380385 0.997593 3.442081 9.699877 0.479144 1.315101 -0.701628 -0.035888 0.006647 0.020732 0.041976 0.000680 -0.010303 0.001231 0.015132 -0.003056 -0.008838 -0.005952 0.014790 1.733914 2.086520 -0.055083 -0.327192 1.580101 0.106315 1.535119 0.000028 4 H 3.687867 5.341287 8.716394 0.136700 1.115509 0.86310212E+01 0.86500361E+02 1.799363 1.739007 -1.108940 2.371018 0.996579 3.464733 9.853778 0.465134 1.313929 -0.703097 0.008760 -0.032097 -0.011884 0.035330 -0.001197 -0.002351 0.011712 -0.002378 -0.033400 -0.017042 0.003975 0.013068 1.811630 1.584437 -0.140611 -0.175161 2.160450 0.238410 1.690004 0.000029 5 H -1.147979 -0.015324 9.364333 0.144697 0.967688 0.71488314E+01 0.69646801E+02 1.740409 1.659736 -1.410677 2.233090 0.992738 3.740088 11.151873 0.435077 1.445021 -0.673787 0.023308 0.027015 -0.001219 0.035701 0.003817 -0.003831 0.000189 0.007150 -0.022279 -0.008516 -0.001131 0.009647 1.778997 1.674028 0.396134 -0.114645 2.121484 -0.065969 1.541479 0.000005 6 H 3.559660 7.383325 6.358525 0.131131 1.116967 0.84677211E+01 0.83782700E+02 1.747257 1.679886 -0.931237 2.447221 0.998800 3.346253 9.210744 0.495329 1.249753 -0.717705 -0.030422 0.022291 0.004099 0.037937 -0.011251 0.005193 0.007270 0.021251 -0.010437 -0.018759 0.001350 0.017409 1.760567 1.798453 -0.347660 -0.286989 1.705539 0.215892 1.777709 0.000034 7 H 3.449679 6.515014 4.264755 0.114110 1.121045 0.83861723E+01 0.82009689E+02 1.683856 1.619645 -0.872455 2.466377 0.999013 3.276346 8.697609 0.533946 1.173025 -0.735972 -0.032677 0.008788 -0.020188 0.039403 -0.011245 0.003725 0.005026 0.018593 -0.007234 -0.016136 0.000251 0.015885 1.685222 1.849452 -0.094149 0.365813 1.414628 -0.025270 1.791586 0.000046 8 H -2.244131 4.881532 4.719095 0.113471 1.187940 0.89370669E+01 0.89388479E+02 1.789838 1.701105 -1.112142 2.352901 0.996500 3.467639 9.513391 0.504337 1.214223 -0.724830 0.031629 -0.021139 -0.012698 0.040106 -0.007822 0.001712 0.004807 0.026929 -0.002366 -0.016794 0.000818 0.015976 1.819390 1.921447 -0.460487 -0.214816 1.834325 0.204322 1.702399 0.000027 9 H -2.143392 5.717568 6.886724 0.148118 1.025769 0.73153398E+01 0.69839161E+02 1.655197 1.564124 -0.907135 2.474968 0.999120 3.189711 8.647700 0.511567 1.254120 -0.716486 0.030542 -0.009763 0.021395 0.038547 -0.008953 0.005268 0.006999 0.019928 0.008512 -0.018214 0.005445 0.012768 1.684609 1.903479 -0.219996 0.400123 1.446251 -0.085694 1.704095 0.000024 10 H 2.917053 -0.079660 0.423006 0.132405 1.029695 0.75808654E+01 0.73688513E+02 1.708073 1.630509 -1.079835 2.380385 0.997593 3.442081 9.699877 0.479144 1.315101 -0.701628 0.035888 -0.006647 -0.020732 0.041976 0.000680 -0.010303 0.001231 0.015132 -0.003056 -0.008838 -0.005952 0.014790 1.733914 2.086521 -0.055083 -0.327192 1.580101 0.106315 1.535119 0.000028 11 H 0.433733 2.300828 2.474252 0.136699 1.115512 0.86310469E+01 0.86500682E+02 1.799366 1.739010 -1.108942 2.371017 0.996579 3.464738 9.853796 0.465134 1.313929 -0.703097 -0.008760 0.032097 0.011884 0.035330 -0.001197 -0.002351 0.011712 -0.002378 -0.033399 -0.017042 0.003975 0.013068 1.811633 1.584440 -0.140611 -0.175161 2.160454 0.238410 1.690007 0.000029 12 H 5.269579 7.657439 1.826313 0.144697 0.967689 0.71488366E+01 0.69646861E+02 1.740409 1.659736 -1.410676 2.233091 0.992738 3.740089 11.151875 0.435077 1.445020 -0.673787 -0.023308 -0.027015 0.001219 0.035701 0.003817 -0.003831 0.000189 0.007150 -0.022279 -0.008515 -0.001131 0.009647 1.778997 1.674028 0.396134 -0.114645 2.121484 -0.065969 1.541479 0.000005 13 H 0.561940 0.258790 4.832121 0.131131 1.116966 0.84677047E+01 0.83782494E+02 1.747255 1.679884 -0.931236 2.447222 0.998800 3.346249 9.210729 0.495330 1.249753 -0.717705 0.030422 -0.022291 -0.004099 0.037937 -0.011251 0.005193 0.007270 0.021251 -0.010437 -0.018759 0.001350 0.017409 1.760565 1.798452 -0.347660 -0.286988 1.705537 0.215892 1.777707 0.000034 14 H 0.671921 1.127101 6.925891 0.114110 1.121043 0.83861547E+01 0.82009460E+02 1.683853 1.619642 -0.872454 2.466377 0.999013 3.276343 8.697593 0.533947 1.173023 -0.735972 0.032677 -0.008788 0.020188 0.039403 -0.011245 0.003725 0.005026 0.018593 -0.007234 -0.016136 0.000251 0.015885 1.685219 1.849448 -0.094149 0.365812 1.414625 -0.025270 1.791583 0.000046 15 H 6.365731 2.760583 6.471551 0.113471 1.187939 0.89370584E+01 0.89388369E+02 1.789837 1.701104 -1.112142 2.352901 0.996500 3.467637 9.513383 0.504337 1.214223 -0.724830 -0.031629 0.021139 0.012698 0.040106 -0.007822 0.001712 0.004807 0.026929 -0.002366 -0.016794 0.000818 0.015976 1.819389 1.921446 -0.460487 -0.214816 1.834324 0.204322 1.702398 0.000027 16 H 6.264992 1.924547 4.303922 0.148118 1.025768 0.73153320E+01 0.69839068E+02 1.655196 1.564123 -0.907135 2.474968 0.999120 3.189709 8.647693 0.511567 1.254120 -0.716486 -0.030543 0.009763 -0.021395 0.038547 -0.008953 0.005268 0.006999 0.019928 0.008512 -0.018214 0.005445 0.012769 1.684608 1.903478 -0.219996 0.400122 1.446251 -0.085694 1.704094 0.000024 17 C 6.113050 0.777957 10.817997 0.674327 22.373243 0.22955027E+03 0.46942102E+04 7.499289 5.509355 -0.300061 1.973417 0.998953 22.019271 63.065457 0.604041 0.495855 -0.998376 -0.007691 0.059063 0.051702 0.078872 0.007837 0.013615 -0.064676 0.024892 0.291417 -0.086938 -0.033946 0.120884 8.873853 9.506254 -0.364700 -2.107086 11.246529 2.319208 5.868775 0.000016 18 C 6.421755 -0.548504 10.189083 -0.008091 35.721173 0.43591520E+03 0.10216734E+05 9.475618 6.982821 -0.094354 1.979012 0.999094 27.289751 77.376824 0.623024 0.419460 -1.066267 0.024166 -0.048378 -0.020113 0.057697 0.013012 -0.006700 -0.008467 0.032792 -0.009618 -0.021387 -0.004119 0.025505 11.519420 9.792222 -0.062576 -3.103571 16.456002 3.678376 8.310036 0.000001 19 C 2.010306 7.593463 10.320014 -0.141131 33.673239 0.45294126E+03 0.10816516E+05 9.212579 7.230555 -0.088533 1.942526 0.999392 30.160029 88.939886 0.592554 0.432845 -1.048287 0.017699 -0.002114 -0.004147 0.018301 -0.017185 -0.000131 -0.010594 0.052718 0.105571 -0.050279 0.013513 0.036766 10.479838 9.444728 2.047062 -1.607758 15.586141 2.023796 6.408644 0.000065 20 C 2.315802 6.349576 9.785101 0.010708 36.043854 0.42094306E+03 0.97552253E+04 9.468873 6.828712 -0.034598 2.004965 0.999063 26.672407 74.580895 0.636219 0.415418 -1.071566 0.039305 0.028882 -0.009107 0.049618 -0.018744 0.017456 -0.003651 0.016103 0.013552 -0.024557 -0.004962 0.029518 11.583051 12.396012 4.247203 -3.342097 15.169631 0.164959 7.183509 0.000006 21 C 3.476092 6.177402 9.063304 -0.233413 33.267244 0.48018806E+03 0.11632168E+05 9.066853 7.389922 -0.110241 1.926654 0.998696 31.247519 92.710648 0.592867 0.426481 -1.052512 -0.025618 -0.017244 0.019504 0.036524 -0.038086 0.031234 0.014649 -0.001829 0.035445 -0.059246 0.018960 0.040286 10.050226 11.218538 1.880610 -4.407932 10.277022 -0.279785 8.655118 0.000027 22 C 4.321402 7.243785 8.855158 0.282284 31.081538 0.36050915E+03 0.80979198E+04 8.865496 6.534355 -0.001523 2.027450 0.999565 24.847273 70.104689 0.613944 0.444141 -1.045900 0.068798 -0.010208 -0.028402 0.075127 -0.006389 -0.025099 0.005006 0.050294 -0.023693 -0.023153 -0.019616 0.042769 10.728858 9.439040 -0.211389 -5.147095 11.103881 2.764325 11.643652 -0.000022 23 C 7.580584 -0.718212 9.456096 -0.215722 35.755569 0.49881397E+03 0.12216930E+05 9.625970 7.599628 -0.252517 1.886791 0.998009 31.325511 93.906901 0.575977 0.434187 -1.046261 -0.015106 0.017981 0.029745 0.037898 0.014752 0.022992 -0.029013 0.026046 0.011542 -0.047388 0.014501 0.032887 11.074464 9.482556 -0.736396 -3.822814 13.696999 3.660896 10.043837 0.000015 24 C 1.380783 5.201794 10.036890 0.653406 23.751203 0.23990029E+03 0.49216575E+04 7.691121 5.539586 -0.111996 2.033871 0.999419 21.691029 60.657666 0.622401 0.479684 -1.014581 -0.031579 -0.061301 -0.006169 0.069232 -0.029233 0.006303 0.068206 -0.023575 0.355204 -0.101105 -0.041820 0.142926 9.338268 12.013814 3.001423 0.097109 11.269832 -1.724154 4.731157 0.000019 25 C -3.952316 6.606186 6.840842 0.283851 30.733773 0.36125419E+03 0.80989239E+04 8.730722 6.502037 0.007467 2.026479 0.999762 24.835864 69.445039 0.622550 0.438851 -1.051617 0.011488 0.026837 0.060773 0.067421 0.001822 0.008138 0.024019 -0.002304 0.139651 -0.029800 -0.025186 0.054986 10.427357 8.815564 -3.072019 -2.016895 7.148367 3.456450 15.318139 -0.000012 26 C 4.260506 6.863938 6.033996 -0.231653 33.129051 0.46601831E+03 0.11165831E+05 8.916472 7.193760 0.063276 1.979738 0.999515 30.786204 89.817298 0.613872 0.416428 -1.062493 -0.014566 0.001962 -0.043606 0.046016 -0.026490 -0.008460 0.005470 0.016719 -0.068924 -0.024600 -0.016250 0.040850 9.854266 7.422567 -1.767408 0.053235 6.940830 2.796784 15.199401 0.000010 27 C 4.206316 6.354341 4.781763 -0.072293 30.898225 0.40451269E+03 0.93745984E+04 8.621473 6.783175 -0.018167 1.971668 0.999629 28.910735 83.515982 0.619613 0.426545 -1.053949 0.020174 0.007457 0.018276 0.028224 -0.005767 0.012014 -0.008879 0.013196 -0.047109 -0.021866 -0.000305 0.022171 9.604239 7.551228 -1.925834 -0.513788 7.197309 3.582643 14.064178 0.000033 28 C 5.244707 5.595412 4.235660 -0.054608 37.121762 0.45137250E+03 0.10631059E+05 9.605768 7.043702 0.080700 2.030692 0.999320 27.479968 77.143143 0.630909 0.412191 -1.075019 -0.006798 0.017649 0.035535 0.040254 -0.017510 0.011701 -0.001307 0.009345 -0.002320 -0.019976 -0.002982 0.022958 11.452321 8.353353 -2.106914 0.665808 8.048857 4.406525 17.954753 0.000002 29 C -2.958687 5.372874 5.053696 -0.085977 31.899813 0.43596776E+03 0.10283670E+05 8.794232 7.029269 -0.053083 1.951791 0.999555 29.520466 85.738599 0.610963 0.425008 -1.056012 -0.016428 0.005337 0.027799 0.032728 -0.011084 -0.006977 -0.000973 0.008324 -0.034964 -0.015008 -0.003575 0.018583 9.761183 8.249371 -2.279989 1.185693 7.154222 2.329073 13.879957 0.000020 30 C -2.891745 5.875349 6.357406 -0.212796 34.236868 0.44561312E+03 0.10535356E+05 9.091725 7.010496 0.103498 2.002437 0.999405 29.951529 86.192279 0.626389 0.413591 -1.066606 0.017525 -0.028852 -0.025170 0.042108 -0.001680 0.028156 -0.002474 0.003669 0.018149 -0.025965 -0.005098 0.031062 10.352662 9.573538 -3.339502 -0.664147 7.937718 3.181025 13.546730 0.000030 31 C 5.180625 4.992503 2.900615 0.592192 23.139942 0.25646049E+03 0.53542240E+04 7.508771 5.682962 -0.072955 2.022630 0.999682 22.826388 64.562050 0.621255 0.472237 -1.017741 -0.010068 -0.024136 -0.038914 0.046885 0.049387 -0.025424 -0.066000 -0.017166 -0.226635 -0.104537 -0.007726 0.112263 8.763611 6.636724 -1.367943 0.971318 6.799798 2.841256 12.854310 -0.000003 32 C -1.991450 6.864158 0.372649 0.674327 22.373250 0.22955036E+03 0.46942125E+04 7.499290 5.509355 -0.300060 1.973417 0.998953 22.019276 63.065471 0.604041 0.495855 -0.998376 0.007691 -0.059064 -0.051702 0.078872 0.007837 0.013615 -0.064676 0.024892 0.291417 -0.086938 -0.033946 0.120884 8.873854 9.506255 -0.364700 -2.107086 11.246531 2.319208 5.868776 0.000016 33 C -2.300155 8.190619 1.001563 -0.008091 35.721172 0.43591519E+03 0.10216734E+05 9.475617 6.982820 -0.094354 1.979012 0.999094 27.289750 77.376818 0.623024 0.419460 -1.066267 -0.024166 0.048378 0.020114 0.057697 0.013012 -0.006700 -0.008467 0.032792 -0.009619 -0.021387 -0.004119 0.025505 11.519419 9.792221 -0.062575 -3.103571 16.456002 3.678375 8.310035 0.000001 34 C 2.111294 0.048652 0.870632 -0.141131 33.673241 0.45294127E+03 0.10816516E+05 9.212579 7.230555 -0.088533 1.942526 0.999392 30.160030 88.939887 0.592554 0.432845 -1.048287 -0.017699 0.002114 0.004147 0.018301 -0.017186 -0.000131 -0.010594 0.052718 0.105571 -0.050279 0.013513 0.036766 10.479838 9.444728 2.047062 -1.607758 15.586142 2.023796 6.408644 0.000065 35 C 1.805798 1.292539 1.405545 0.010708 36.043861 0.42094311E+03 0.97552267E+04 9.468874 6.828713 -0.034599 2.004965 0.999063 26.672410 74.580907 0.636219 0.415418 -1.071566 -0.039305 -0.028882 0.009107 0.049619 -0.018744 0.017456 -0.003651 0.016102 0.013551 -0.024557 -0.004962 0.029519 11.583053 12.396014 4.247204 -3.342098 15.169633 0.164959 7.183510 0.000006 36 C 0.645508 1.464713 2.127342 -0.233414 33.267268 0.48018844E+03 0.11632180E+05 9.066859 7.389925 -0.110242 1.926653 0.998696 31.247539 92.710733 0.592867 0.426481 -1.052512 0.025618 0.017244 -0.019504 0.036524 -0.038086 0.031234 0.014649 -0.001829 0.035445 -0.059246 0.018960 0.040286 10.050232 11.218545 1.880611 -4.407935 10.277029 -0.279785 8.655122 0.000028 37 C -0.199802 0.398330 2.335488 0.282284 31.081546 0.36050927E+03 0.80979231E+04 8.865498 6.534356 -0.001524 2.027449 0.999565 24.847278 70.104707 0.613944 0.444141 -1.045900 -0.068798 0.010208 0.028402 0.075127 -0.006389 -0.025099 0.005006 0.050295 -0.023692 -0.023153 -0.019616 0.042769 10.728859 9.439041 -0.211388 -5.147095 11.103884 2.764324 11.643652 -0.000023 38 C -3.458984 8.360327 1.734550 -0.215721 35.755544 0.49881351E+03 0.12216915E+05 9.625965 7.599624 -0.252517 1.886791 0.998009 31.325496 93.906845 0.575977 0.434187 -1.046261 0.015107 -0.017980 -0.029745 0.037898 0.014753 0.022992 -0.029013 0.026046 0.011542 -0.047388 0.014501 0.032887 11.074458 9.482551 -0.736394 -3.822811 13.696994 3.660893 10.043830 0.000016 39 C 2.740817 2.440321 1.153756 0.653405 23.751220 0.23990048E+03 0.49216625E+04 7.691123 5.539588 -0.111997 2.033871 0.999419 21.691041 60.657704 0.622401 0.479684 -1.014581 0.031579 0.061301 0.006169 0.069232 -0.029233 0.006303 0.068206 -0.023575 0.355204 -0.101105 -0.041820 0.142926 9.338271 12.013819 3.001425 0.097109 11.269836 -1.724154 4.731159 0.000019 40 C -1.257084 1.035929 4.349804 0.283852 30.733765 0.36125411E+03 0.80989216E+04 8.730721 6.502036 0.007468 2.026479 0.999762 24.835859 69.445020 0.622550 0.438851 -1.051617 -0.011488 -0.026837 -0.060773 0.067421 0.001822 0.008138 0.024019 -0.002303 0.139651 -0.029800 -0.025186 0.054986 10.427354 8.815562 -3.072018 -2.016895 7.148366 3.456449 15.318135 -0.000012 41 C -0.138906 0.778177 5.156650 -0.231651 33.129005 0.46601758E+03 0.11165808E+05 8.916461 7.193752 0.063279 1.979740 0.999515 30.786173 89.817158 0.613873 0.416428 -1.062493 0.014566 -0.001962 0.043605 0.046016 -0.026490 -0.008460 0.005470 0.016719 -0.068925 -0.024601 -0.016249 0.040850 9.854252 7.422558 -1.767406 0.053235 6.940821 2.796779 15.199377 0.000010 42 C -0.084716 1.287774 6.408883 -0.072292 30.898204 0.40451241E+03 0.93745895E+04 8.621467 6.783171 -0.018164 1.971669 0.999629 28.910721 83.515902 0.619613 0.426545 -1.053949 -0.020174 -0.007457 -0.018276 0.028224 -0.005767 0.012014 -0.008879 0.013197 -0.047108 -0.021866 -0.000305 0.022171 9.604230 7.551222 -1.925832 -0.513788 7.197303 3.582639 14.064165 0.000033 43 C -1.123107 2.046703 6.954986 -0.054607 37.121757 0.45137247E+03 0.10631058E+05 9.605766 7.043702 0.080700 2.030692 0.999320 27.479966 77.143129 0.630909 0.412191 -1.075019 0.006798 -0.017649 -0.035535 0.040254 -0.017510 0.011701 -0.001306 0.009345 -0.002321 -0.019976 -0.002982 0.022958 11.452318 8.353350 -2.106913 0.665809 8.048855 4.406523 17.954749 0.000001 44 C 7.080287 2.269241 6.136950 -0.085976 31.899793 0.43596744E+03 0.10283660E+05 8.794227 7.029265 -0.053082 1.951792 0.999555 29.520453 85.738540 0.610964 0.425008 -1.056012 0.016428 -0.005338 -0.027799 0.032728 -0.011084 -0.006977 -0.000973 0.008324 -0.034964 -0.015008 -0.003575 0.018583 9.761178 8.249366 -2.279988 1.185692 7.154218 2.329072 13.879949 0.000019 45 C 7.013345 1.766766 4.833240 -0.212796 34.236867 0.44561315E+03 0.10535356E+05 9.091724 7.010496 0.103498 2.002437 0.999405 29.951528 86.192270 0.626389 0.413591 -1.066606 -0.017525 0.028852 0.025170 0.042108 -0.001680 0.028156 -0.002474 0.003669 0.018149 -0.025965 -0.005098 0.031062 10.352661 9.573536 -3.339501 -0.664148 7.937718 3.181025 13.546729 0.000031 46 C -1.059025 2.649612 8.290031 0.592193 23.139937 0.25646043E+03 0.53542227E+04 7.508770 5.682962 -0.072956 2.022630 0.999682 22.826386 64.562045 0.621255 0.472237 -1.017741 0.010068 0.024136 0.038914 0.046885 0.049387 -0.025424 -0.066000 -0.017166 -0.226635 -0.104537 -0.007726 0.112263 8.763609 6.636724 -1.367943 0.971318 6.799797 2.841255 12.854307 -0.000003 47 O -2.335289 1.647032 10.833664 -0.689988 48.404038 0.76081625E+03 0.20010567E+05 10.637475 8.685176 -0.066703 1.983238 0.996403 30.857437 85.710695 0.626351 0.371799 -1.125541 -0.042551 -0.088969 -0.034864 0.104602 0.029222 0.016889 -0.051815 0.035745 0.196754 -0.086052 0.000416 0.085636 12.029937 12.605178 6.049901 -0.781059 15.985570 -0.343874 7.499063 0.000016 48 O 6.660711 2.471243 0.126454 -0.669539 46.826148 0.64538488E+03 0.16246989E+05 10.365158 7.895042 0.174285 2.079454 0.995800 29.485571 79.429522 0.671786 0.362177 -1.135974 0.076043 -0.085282 0.080439 0.139736 -0.003936 -0.023567 -0.038840 0.076147 0.150864 -0.076570 0.006216 0.070354 12.369928 18.151141 -5.062073 -4.900631 10.556581 2.389586 8.402064 0.000036 49 O 0.130866 5.388012 9.959675 -0.601376 35.620698 0.50405497E+03 0.11879678E+05 8.502878 6.847363 0.651635 2.252884 0.998604 27.588482 70.946781 0.745039 0.348819 -1.151439 0.009695 0.046547 -0.065749 0.081139 -0.032855 0.020642 0.050487 0.134437 0.080505 -0.109559 0.044262 0.065296 9.892419 16.869230 1.867419 0.611139 7.388808 -0.193637 5.419219 0.000043 50 O 1.862753 4.081475 10.362538 -0.737189 46.869168 0.73253645E+03 0.19041645E+05 10.317214 8.412499 0.128486 2.035316 0.998279 31.262943 85.686668 0.650397 0.362286 -1.135448 -0.046096 0.067154 -0.049793 0.095467 -0.026385 0.016011 0.020128 -0.105418 0.253046 -0.103320 0.013375 0.089944 11.713589 10.712121 -1.429890 2.338277 16.149025 -3.874375 8.279620 0.000036 51 O 4.206334 5.305781 2.144128 -0.661326 37.899921 0.63019766E+03 0.15766966E+05 8.960874 7.788054 0.344478 2.123980 0.997401 29.689214 79.673155 0.678301 0.360921 -1.137216 -0.006904 0.021113 0.070367 0.073790 0.041213 0.041423 -0.066646 0.000650 -0.056490 -0.102998 0.038626 0.064372 9.853440 9.942623 0.300484 4.131488 7.246647 0.266222 12.371050 0.000021 52 O 6.065932 4.200456 2.480966 -0.617376 35.512386 0.58057495E+03 0.14207562E+05 8.515461 7.442946 0.591467 2.218874 0.998313 28.632131 75.588837 0.699491 0.357818 -1.141526 0.007052 -0.002830 0.063504 0.063957 -0.006918 -0.065361 -0.003491 -0.074063 -0.201258 -0.108219 0.036925 0.071295 9.228845 8.424058 -3.263833 -1.509015 9.660752 2.199623 9.601725 0.000005 53 O -3.841562 7.101803 8.121052 -0.216618 26.926075 0.31026907E+03 0.64976105E+04 7.220627 5.400891 0.536867 2.311005 0.999090 22.293312 54.602117 0.829597 0.352552 -1.144753 -0.119402 -0.040085 -0.046893 0.134398 -0.033216 -0.082329 0.063854 0.059590 0.245032 -0.094078 -0.058846 0.152924 8.827390 7.254437 -1.220734 -3.901738 5.403853 2.863656 13.823881 0.000012 54 O 6.456889 5.995083 0.356982 -0.689988 48.404049 0.76081641E+03 0.20010573E+05 10.637476 8.685177 -0.066704 1.983238 0.996403 30.857441 85.710709 0.626351 0.371799 -1.125541 0.042551 0.088969 0.034864 0.104602 0.029222 0.016889 -0.051815 0.035745 0.196754 -0.086052 0.000416 0.085636 12.029939 12.605179 6.049902 -0.781059 15.985573 -0.343874 7.499064 0.000016 55 O -2.539111 5.170872 11.064192 -0.669538 46.826141 0.64538477E+03 0.16246985E+05 10.365156 7.895040 0.174286 2.079455 0.995800 29.485571 79.429518 0.671786 0.362177 -1.135974 -0.076043 0.085283 -0.080439 0.139736 -0.003936 -0.023567 -0.038840 0.076147 0.150865 -0.076570 0.006215 0.070355 12.369926 18.151137 -5.062072 -4.900630 10.556579 2.389585 8.402063 0.000036 56 O 3.990734 2.254103 1.230971 -0.601376 35.620697 0.50405492E+03 0.11879677E+05 8.502879 6.847363 0.651634 2.252884 0.998604 27.588480 70.946778 0.745039 0.348819 -1.151439 -0.009695 -0.046547 0.065749 0.081139 -0.032855 0.020642 0.050487 0.134437 0.080505 -0.109559 0.044263 0.065296 9.892420 16.869232 1.867419 0.611139 7.388808 -0.193637 5.419219 0.000043 57 O 2.258847 3.560640 0.828108 -0.737189 46.869208 0.73253720E+03 0.19041670E+05 10.317222 8.412505 0.128483 2.035315 0.998279 31.262953 85.686723 0.650397 0.362287 -1.135448 0.046096 -0.067154 0.049793 0.095467 -0.026385 0.016011 0.020128 -0.105417 0.253045 -0.103319 0.013375 0.089944 11.713598 10.712131 -1.429890 2.338279 16.149038 -3.874379 8.279627 0.000036 58 O -0.084734 2.336334 9.046518 -0.661327 37.899945 0.63019818E+03 0.15766982E+05 8.960877 7.788057 0.344477 2.123979 0.997401 29.689227 79.673199 0.678301 0.360921 -1.137216 0.006904 -0.021113 -0.070367 0.073790 0.041213 0.041423 -0.066646 0.000650 -0.056490 -0.102998 0.038626 0.064372 9.853444 9.942627 0.300484 4.131490 7.246650 0.266221 12.371054 0.000020 59 O -1.944332 3.441659 8.709680 -0.617376 35.512392 0.58057509E+03 0.14207566E+05 8.515462 7.442947 0.591468 2.218874 0.998313 28.632134 75.588849 0.699491 0.357818 -1.141526 -0.007052 0.002830 -0.063504 0.063957 -0.006918 -0.065361 -0.003492 -0.074063 -0.201259 -0.108219 0.036925 0.071295 9.228846 8.424059 -3.263833 -1.509015 9.660753 2.199623 9.601726 0.000006 60 O 7.963162 0.540312 3.069594 -0.216618 26.926079 0.31026914E+03 0.64976125E+04 7.220628 5.400892 0.536867 2.311005 0.999090 22.293315 54.602126 0.829597 0.352552 -1.144753 0.119402 0.040085 0.046893 0.134398 -0.033216 -0.082329 0.063854 0.059590 0.245032 -0.094078 -0.058846 0.152924 8.827391 7.254438 -1.220734 -3.901739 5.403853 2.863655 13.823881 0.000012 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.001347 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= 26920 The rms potential error without charges in kcal/mol is= 7.54240 The rms potential error with partial charges in kcal/mol is= 2.01247 The RRMSE value at monopole order= 0.26682 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.01669 The RRMSE value at monopole order with cloud penetration is= 0.26738 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.51749 The RRMSE value at dipole order= 0.06861 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.50470 The RRMSE value at dipole order with cloud penetration= 0.06691 ****************************************************** 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.