76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.905100 0.000000 0.000000 }, { 4.685436 9.847228 0.000000 }, { 4.885872 3.085994 18.831253 }] Ho 5.972893 6.120360 1.566007 2.013172 Ho 9.940544 8.626391 7.849620 2.013171 Ho 14.503515 6.812862 17.265246 2.013172 Ho 10.535864 4.306831 10.981633 2.013172 H 9.169122 7.007753 3.259690 0.126639 H 13.015294 7.496065 4.214434 0.134107 H 12.038814 6.005927 0.619548 0.136189 H 7.765957 6.121492 6.155937 0.126639 H 5.672487 2.858232 5.201192 0.134107 H 7.437620 3.099741 8.796078 0.136189 H 11.307286 5.925469 15.571563 0.126639 H 7.461114 5.437157 14.616819 0.134108 H 8.437594 6.927295 18.211705 0.136189 H 12.710451 6.811730 12.675316 0.126639 H 14.803921 10.074990 13.630061 0.134108 H 13.038788 9.833481 10.035175 0.136189 C 14.213499 6.576371 2.039425 0.602872 C 10.623943 7.794395 5.319829 0.600178 C 9.387539 5.984420 0.824809 0.685244 C 10.411720 6.420541 1.779553 -0.055795 C 10.068358 6.931024 3.031832 -0.096006 C 11.043241 7.327742 3.956446 -0.011004 C 12.362230 7.229601 3.609951 -0.090727 C 12.742152 6.738078 2.365205 -0.018538 C 11.781853 6.334040 1.450006 -0.095480 C 5.988148 1.381110 7.376202 0.602872 C 6.430554 5.145784 4.095798 0.600178 C 8.596176 5.484583 8.590818 0.685244 C 7.762317 4.747137 7.636073 -0.055795 C 7.448882 5.276521 6.383795 -0.096006 C 6.671784 4.566661 5.459180 -0.011004 C 6.193693 3.333456 5.805675 -0.090726 C 6.474300 2.779204 7.050421 -0.018538 C 7.251741 3.472750 7.965620 -0.095479 C 6.262909 6.356851 16.791828 0.602872 C 9.852465 5.138827 13.511424 0.600178 C 11.088869 6.948802 18.006444 0.685244 C 10.064688 6.512681 17.051700 -0.055795 C 10.408050 6.002198 15.799421 -0.096006 C 9.433167 5.605480 14.874807 -0.011004 C 8.114178 5.703621 15.221302 -0.090726 C 7.734256 6.195144 16.466048 -0.018538 C 8.694555 6.599182 17.381247 -0.095479 C 14.488260 11.552112 11.455051 0.602872 C 14.045854 7.787438 14.735455 0.600178 C 11.880232 7.448639 10.240435 0.685244 C 12.714091 8.186085 11.195180 -0.055795 C 13.027526 7.656701 12.447458 -0.096005 C 13.804624 8.366561 13.372073 -0.011004 C 14.282715 9.599766 13.025578 -0.090726 C 14.002108 10.154018 11.780832 -0.018538 C 13.224667 9.460472 10.865633 -0.095480 O 3.653328 6.014531 0.990524 -0.656529 O 4.147672 7.019683 2.839753 -0.653612 O 11.508326 7.970022 6.199248 -0.612182 O 9.422543 7.983337 5.583467 -0.615642 O 8.202095 5.918948 1.248512 -0.741922 O 14.609393 8.768793 18.488524 -0.650965 O 11.032721 10.675472 8.425103 -0.656529 O 9.912678 10.660951 6.575874 -0.653612 O 5.891984 4.422651 3.216378 -0.612182 O 6.776128 6.311820 3.832160 -0.615642 O 9.164629 6.526900 8.167114 -0.741922 O 8.724180 5.051600 9.758355 -0.650965 O 16.823080 6.918691 17.840729 -0.656529 O 16.328736 5.913539 15.991500 -0.653612 O 8.968082 4.963200 12.632005 -0.612182 O 11.053865 4.949885 13.247786 -0.615642 O 12.274313 7.014274 17.582741 -0.741922 O 5.867015 4.164429 0.342729 -0.650965 O 9.443687 2.257750 10.406150 -0.656529 O 10.563730 2.272271 12.255379 -0.653612 O 14.584424 8.510571 15.614875 -0.612182 O 13.700280 6.621402 14.999093 -0.615642 O 11.311779 6.406322 10.664139 -0.741922 O 11.752228 7.881622 9.072898 -0.650965 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 Ho 5.972893 6.120360 1.566007 2.013172 95.183815 0.19515424E+04 0.59626300E+05 14.015600 11.969328 2.226155 2.464228 0.999935 70.548584 159.664930 0.728205 0.275292 -1.321858 0.026368 -0.008257 -0.003568 0.027860 0.072042 0.000160 -0.076878 -0.266577 -0.173499 -0.129338 -0.072548 0.201886 16.802654 24.977414 -2.447083 -1.158871 10.298965 0.547239 15.131585 -0.000004 2 Ho 9.940544 8.626391 7.849620 2.013171 95.184035 0.19515477E+04 0.59626504E+05 14.015626 11.969348 2.226153 2.464227 0.999935 70.548613 159.665073 0.728204 0.275292 -1.321857 -0.003872 -0.027359 0.003568 0.027861 -0.057981 -0.069352 0.033176 0.279956 -0.173497 -0.129338 -0.072548 0.201885 16.802688 11.109865 4.151300 -0.003764 24.166595 -1.281581 15.131605 -0.000005 3 Ho 14.503515 6.812862 17.265246 2.013172 95.183895 0.19515441E+04 0.59626367E+05 14.015610 11.969335 2.226154 2.464227 0.999935 70.548593 159.664976 0.728204 0.275292 -1.321858 -0.026369 0.008258 0.003567 0.027861 0.072042 0.000160 -0.076878 -0.266575 -0.173497 -0.129337 -0.072548 0.201885 16.802668 24.977448 -2.447083 -1.158867 10.298969 0.547236 15.131589 -0.000005 4 Ho 10.535864 4.306831 10.981633 2.013172 95.184022 0.19515472E+04 0.59626485E+05 14.015625 11.969346 2.226153 2.464227 0.999935 70.548605 159.665047 0.728204 0.275292 -1.321857 0.003873 0.027359 -0.003568 0.027861 -0.057981 -0.069352 0.033176 0.279957 -0.173497 -0.129337 -0.072548 0.201885 16.802689 11.109863 4.151300 -0.003764 24.166599 -1.281581 15.131605 -0.000004 5 H 9.169122 7.007753 3.259690 0.126639 1.130869 0.82718644E+01 0.82278027E+02 1.813245 1.694957 -1.393629 2.226339 0.993476 3.679511 10.530783 0.472803 1.302403 -0.702477 -0.037317 0.003914 0.012443 0.039531 -0.005138 -0.003935 0.000444 0.004770 -0.009769 -0.005872 -0.002528 0.008401 1.876681 2.466401 0.058085 -0.219543 1.435668 0.093726 1.727974 0.000000 6 H 13.015294 7.496065 4.214434 0.134107 1.086764 0.79286253E+01 0.76801102E+02 1.676805 1.594343 -1.091712 2.380306 0.997295 3.258201 8.736213 0.525944 1.202256 -0.728164 0.030216 0.012077 0.027314 0.042484 0.003297 0.009521 0.005038 0.008125 0.000971 -0.008681 -0.004985 0.013666 1.703096 1.908856 0.108126 0.250414 1.400259 0.218094 1.800173 0.000001 7 H 12.038814 6.005927 0.619548 0.136189 1.107473 0.79526146E+01 0.78010879E+02 1.770251 1.650344 -1.287476 2.289224 0.994622 3.471468 9.736683 0.486173 1.284312 -0.707804 0.013230 -0.014433 -0.038943 0.043588 -0.002273 -0.005454 0.001297 0.002077 0.031028 -0.007936 -0.004438 0.012374 1.833177 1.740590 -0.098983 -0.185205 1.523020 0.398223 2.235922 0.000000 8 H 7.765957 6.121492 6.155937 0.126639 1.130868 0.82718541E+01 0.82277896E+02 1.813244 1.694956 -1.393628 2.226339 0.993476 3.679509 10.530774 0.472803 1.302402 -0.702477 0.012500 0.035379 -0.012443 0.039531 -0.001390 -0.001290 -0.003744 -0.010983 -0.009769 -0.005872 -0.002528 0.008401 1.876679 1.671014 0.436538 -0.009694 2.231050 -0.238516 1.727973 0.000000 9 H 5.672487 2.858232 5.201192 0.134107 1.086762 0.79286050E+01 0.76800836E+02 1.676801 1.594339 -1.091713 2.380306 0.997295 3.258199 8.736196 0.525946 1.202253 -0.728164 -0.023888 -0.022096 -0.027314 0.042484 0.005233 0.008640 0.006432 -0.000008 0.000971 -0.008681 -0.004985 0.013666 1.703091 1.578044 0.265527 0.304528 1.731062 0.132416 1.800169 0.000001 10 H 7.437620 3.099741 8.796078 0.136189 1.107472 0.79526069E+01 0.78010790E+02 1.770251 1.650344 -1.287475 2.289225 0.994622 3.471467 9.736682 0.486172 1.284312 -0.707804 0.007349 -0.018148 0.038943 0.043588 -0.000628 -0.001173 -0.005482 -0.004837 0.031028 -0.007936 -0.004438 0.012374 1.833177 1.486378 0.021974 0.280018 1.777231 -0.338337 2.235922 0.000000 11 H 11.307286 5.925469 15.571563 0.126639 1.130870 0.82718753E+01 0.82278151E+02 1.813245 1.694957 -1.393630 2.226338 0.993476 3.679513 10.530785 0.472804 1.302401 -0.702478 0.037317 -0.003914 -0.012442 0.039531 -0.005138 -0.003935 0.000444 0.004770 -0.009769 -0.005872 -0.002528 0.008401 1.876681 2.466401 0.058085 -0.219543 1.435668 0.093726 1.727975 0.000000 12 H 7.461114 5.437157 14.616819 0.134108 1.086763 0.79286175E+01 0.76800995E+02 1.676803 1.594341 -1.091712 2.380306 0.997295 3.258199 8.736201 0.525945 1.202254 -0.728164 -0.030216 -0.012077 -0.027314 0.042484 0.003297 0.009521 0.005038 0.008125 0.000971 -0.008681 -0.004985 0.013666 1.703094 1.908853 0.108126 0.250413 1.400257 0.218094 1.800171 0.000001 13 H 8.437594 6.927295 18.211705 0.136189 1.107475 0.79526321E+01 0.78011111E+02 1.770254 1.650347 -1.287477 2.289224 0.994622 3.471473 9.736708 0.486171 1.284314 -0.707803 -0.013230 0.014433 0.038943 0.043588 -0.002273 -0.005454 0.001297 0.002077 0.031027 -0.007936 -0.004438 0.012374 1.833181 1.740594 -0.098983 -0.185206 1.523023 0.398224 2.235927 0.000000 14 H 12.710451 6.811730 12.675316 0.126639 1.130870 0.82718771E+01 0.82278199E+02 1.813248 1.694959 -1.393629 2.226339 0.993476 3.679515 10.530803 0.472802 1.302404 -0.702477 -0.012500 -0.035379 0.012443 0.039531 -0.001390 -0.001290 -0.003744 -0.010983 -0.009769 -0.005872 -0.002528 0.008401 1.876684 1.671018 0.436540 -0.009694 2.231056 -0.238517 1.727977 0.000000 15 H 14.803921 10.074990 13.630061 0.134108 1.086758 0.79285732E+01 0.76800447E+02 1.676797 1.594336 -1.091709 2.380308 0.997295 3.258193 8.736174 0.525946 1.202253 -0.728164 0.023888 0.022096 0.027314 0.042485 0.005233 0.008640 0.006432 -0.000008 0.000971 -0.008681 -0.004985 0.013666 1.703087 1.578040 0.265526 0.304527 1.731058 0.132416 1.800165 0.000001 16 H 13.038788 9.833481 10.035175 0.136189 1.107476 0.79526417E+01 0.78011224E+02 1.770255 1.650348 -1.287478 2.289223 0.994622 3.471475 9.736713 0.486172 1.284313 -0.707804 -0.007349 0.018148 -0.038943 0.043588 -0.000628 -0.001172 -0.005483 -0.004837 0.031027 -0.007936 -0.004438 0.012374 1.833182 1.486381 0.021975 0.280019 1.777236 -0.338338 2.235928 0.000000 17 C 14.213499 6.576371 2.039425 0.602872 24.623686 0.24973993E+03 0.51672437E+04 7.822981 5.596157 -0.062548 2.029735 0.999629 22.443375 62.710078 0.629524 0.470244 -1.021218 0.030763 -0.021064 -0.000260 0.037285 0.004481 0.030240 -0.052043 -0.208848 0.071137 -0.123648 0.002642 0.121006 9.804335 15.897166 -1.395155 -1.453009 5.318764 2.054996 8.197076 0.000005 18 C 10.623943 7.794395 5.319829 0.600178 23.371549 0.25093070E+03 0.51856859E+04 7.540621 5.597589 -0.001271 2.056825 0.999661 22.097434 61.228131 0.632957 0.468252 -1.024742 -0.010242 0.014904 0.031625 0.036431 0.022130 0.023837 -0.062333 -0.111218 -0.258261 -0.113695 -0.005595 0.119290 9.130372 8.175721 -0.457070 -1.495314 5.460360 3.272628 13.755035 0.000005 19 C 9.387539 5.984420 0.824809 0.685244 24.636723 0.22911077E+03 0.46612627E+04 7.883573 5.433633 -0.279807 1.975983 0.999064 21.660824 60.947602 0.622991 0.483244 -1.009509 -0.061477 -0.004632 -0.048834 0.078649 -0.014107 -0.018888 -0.079740 -0.139538 -0.068194 -0.085836 -0.038590 0.124427 9.834121 12.411145 1.493001 1.086524 5.166168 2.563905 11.925051 0.000005 20 C 10.411720 6.420541 1.779553 -0.055795 40.694971 0.43532117E+03 0.10140421E+05 10.138162 6.851171 0.117689 2.041614 0.999354 27.170297 75.362626 0.650293 0.404344 -1.082348 0.034231 0.014700 0.032319 0.049319 -0.001291 -0.022919 -0.009687 0.019878 0.015921 -0.023008 -0.007034 0.030042 13.148175 17.443842 1.887319 3.248339 6.700447 4.154270 15.300236 -0.000002 21 C 10.068358 6.931024 3.031832 -0.096006 35.781959 0.44030589E+03 0.10429686E+05 9.609217 7.132549 -0.169398 1.922378 0.999316 29.530353 86.432392 0.596792 0.433278 -1.049128 0.019431 -0.004214 -0.001939 0.019977 -0.004118 -0.018840 -0.031941 -0.049070 -0.092191 -0.051610 -0.000741 0.052351 11.442819 11.918721 1.152791 1.373311 6.579784 4.226486 15.829952 0.000003 22 C 11.043241 7.327742 3.956446 -0.011004 37.866944 0.40512369E+03 0.92566519E+04 9.657987 6.608539 0.141796 2.063321 0.999240 26.206557 71.681227 0.663110 0.404254 -1.083840 0.006553 -0.009998 -0.030316 0.032588 -0.000446 0.013164 -0.000157 0.018935 -0.037639 -0.017724 -0.003204 0.020928 12.362067 12.854507 -0.390414 -2.276253 6.623166 4.705592 17.608529 0.000000 23 C 12.362230 7.229601 3.609951 -0.090727 33.955623 0.40915772E+03 0.94993052E+04 9.227162 6.844225 -0.089176 1.952717 0.999418 28.816149 83.030398 0.614491 0.429328 -1.053350 -0.003239 -0.007697 -0.008243 0.011734 0.004608 0.027444 -0.019836 -0.057313 -0.046170 -0.049121 0.005666 0.043456 10.986856 14.288485 -1.341121 -3.803792 6.014437 3.196461 12.657647 0.000001 24 C 12.742152 6.738078 2.365205 -0.018538 39.226781 0.41751260E+03 0.96128633E+04 9.909854 6.717093 0.117636 2.051603 0.999274 26.493512 72.768758 0.656445 0.405251 -1.083057 -0.033949 -0.001035 0.015140 0.037186 0.003117 0.008087 0.015899 -0.004790 0.041050 -0.014289 -0.010770 0.025058 12.952814 20.681226 -1.235089 -1.961532 6.193918 2.943114 11.983298 -0.000000 25 C 11.781853 6.334040 1.450006 -0.095480 35.796528 0.43646158E+03 0.10309133E+05 9.602701 7.095392 -0.142240 1.932387 0.999312 29.390084 85.712871 0.599504 0.432552 -1.050266 -0.008049 0.001818 0.011887 0.014471 -0.019590 -0.017190 -0.022735 -0.072425 0.024658 -0.053744 0.007078 0.046667 11.554059 17.857098 0.661767 1.360428 5.862877 2.483838 10.942201 0.000002 26 C 5.988148 1.381110 7.376202 0.602872 24.623699 0.24974010E+03 0.51672477E+04 7.822983 5.596159 -0.062548 2.029735 0.999629 22.443374 62.710071 0.629524 0.470244 -1.021218 0.005803 -0.036829 0.000260 0.037284 -0.078201 -0.034001 0.049667 0.138695 0.071138 -0.123648 0.002642 0.121006 9.804340 6.189006 3.224114 1.231352 15.026935 -2.195001 8.197078 0.000005 27 C 6.430554 5.145784 4.095798 0.600178 23.371559 0.25093072E+03 0.51856866E+04 7.540623 5.597589 -0.001270 2.056825 0.999661 22.097432 61.228126 0.632957 0.468252 -1.024742 -0.009058 0.015652 -0.031625 0.036431 -0.029191 -0.046045 0.048306 0.104499 -0.258261 -0.113695 -0.005595 0.119290 9.130377 5.606961 0.765176 2.312691 8.029123 -2.756366 13.755047 0.000005 28 C 8.596176 5.484583 8.590818 0.685244 24.636717 0.22911069E+03 0.46612613E+04 7.883574 5.433633 -0.279808 1.975982 0.999064 21.660832 60.947651 0.622991 0.483244 -1.009508 0.030597 0.053523 0.048834 0.078649 -0.063036 -0.080120 0.017205 0.066127 -0.068194 -0.085836 -0.038590 0.124426 9.834121 7.662110 3.752643 2.782015 9.915194 -0.120482 11.925060 0.000005 29 C 7.762317 4.747137 7.636073 -0.055795 40.694983 0.43532124E+03 0.10140424E+05 10.138166 6.851172 0.117689 2.041614 0.999354 27.170300 75.362647 0.650292 0.404344 -1.082347 -0.027981 -0.024594 -0.032319 0.049319 0.006898 -0.018594 -0.016534 -0.014542 0.015921 -0.023008 -0.007034 0.030042 13.148181 10.148189 5.358681 5.146952 13.996095 1.148323 15.300257 0.000001 30 C 7.448882 5.276521 6.383795 -0.096006 35.781956 0.44030563E+03 0.10429679E+05 9.609216 7.132547 -0.169398 1.922378 0.999316 29.530350 86.432382 0.596792 0.433278 -1.049128 -0.004543 -0.019356 0.001939 0.019977 -0.021636 -0.036937 -0.003289 0.024562 -0.092191 -0.051610 -0.000741 0.052351 11.442821 8.459881 2.798543 4.406545 10.038614 -0.575845 15.829969 0.000002 31 C 6.671784 4.566661 5.459180 -0.011004 37.866969 0.40512388E+03 0.92566572E+04 9.657992 6.608540 0.141796 2.063321 0.999240 26.206555 71.681218 0.663110 0.404254 -1.083840 0.006212 -0.010213 0.030316 0.032587 0.007065 0.005514 0.011954 -0.012636 -0.037639 -0.017724 -0.003204 0.020928 12.362076 7.470555 2.171335 3.271117 12.007118 -4.077232 17.608554 -0.000002 32 C 6.193693 3.333456 5.805675 -0.090726 33.955587 0.40915737E+03 0.94992948E+04 9.227155 6.844222 -0.089176 1.952717 0.999418 28.816143 83.030363 0.614492 0.429328 -1.053350 0.008342 -0.000383 0.008243 0.011734 -0.019330 -0.006120 0.033304 0.043303 -0.046170 -0.049121 0.005666 0.043456 10.986847 6.501206 2.364154 1.252062 13.801689 -4.808170 12.657645 0.000004 33 C 6.474300 2.779204 7.050421 -0.018538 39.226813 0.41751302E+03 0.96128757E+04 9.909860 6.717098 0.117633 2.051602 0.999274 26.493527 72.768822 0.656445 0.405251 -1.083057 0.015521 0.030211 -0.015140 0.037186 0.000108 0.017831 0.000471 0.007859 0.041051 -0.014289 -0.010770 0.025059 12.952822 7.909964 4.841639 1.814829 18.965191 -3.035783 11.983310 -0.000001 34 C 7.251741 3.472750 7.965620 -0.095479 35.796548 0.43646203E+03 0.10309146E+05 9.602705 7.095396 -0.142241 1.932386 0.999312 29.390091 85.712908 0.599504 0.432552 -1.050266 0.001817 0.008050 -0.011887 0.014471 -0.040456 -0.027915 -0.005755 0.015283 0.024659 -0.053744 0.007078 0.046666 11.554064 8.590561 5.070909 2.827405 15.129427 0.161264 10.942205 0.000001 35 C 6.262909 6.356851 16.791828 0.602872 24.623700 0.24974008E+03 0.51672473E+04 7.822983 5.596159 -0.062549 2.029735 0.999629 22.443379 62.710089 0.629524 0.470244 -1.021218 -0.030763 0.021064 0.000260 0.037285 0.004481 0.030240 -0.052043 -0.208848 0.071138 -0.123648 0.002642 0.121006 9.804339 15.897176 -1.395156 -1.453009 5.318765 2.054997 8.197077 0.000005 36 C 9.852465 5.138827 13.511424 0.600178 23.371543 0.25093062E+03 0.51856841E+04 7.540621 5.597589 -0.001271 2.056825 0.999661 22.097434 61.228141 0.632957 0.468252 -1.024742 0.010242 -0.014904 -0.031625 0.036431 0.022130 0.023837 -0.062333 -0.111218 -0.258261 -0.113695 -0.005595 0.119290 9.130373 8.175720 -0.457069 -1.495314 5.460361 3.272629 13.755038 0.000005 37 C 11.088869 6.948802 18.006444 0.685244 24.636729 0.22911080E+03 0.46612639E+04 7.883576 5.433634 -0.279809 1.975982 0.999064 21.660832 60.947649 0.622991 0.483244 -1.009508 0.061477 0.004632 0.048834 0.078649 -0.014107 -0.018888 -0.079740 -0.139538 -0.068194 -0.085836 -0.038591 0.124426 9.834126 12.411151 1.493002 1.086526 5.166171 2.563907 11.925057 0.000004 38 C 10.064688 6.512681 17.051700 -0.055795 40.694979 0.43532115E+03 0.10140421E+05 10.138165 6.851172 0.117689 2.041614 0.999354 27.170296 75.362631 0.650292 0.404344 -1.082347 -0.034231 -0.014700 -0.032319 0.049319 -0.001291 -0.022919 -0.009687 0.019878 0.015921 -0.023008 -0.007034 0.030042 13.148180 17.443850 1.887320 3.248341 6.700448 4.154272 15.300242 0.000000 39 C 10.408050 6.002198 15.799421 -0.096006 35.781963 0.44030590E+03 0.10429686E+05 9.609218 7.132549 -0.169399 1.922377 0.999316 29.530355 86.432402 0.596792 0.433278 -1.049128 -0.019431 0.004214 0.001939 0.019977 -0.004119 -0.018840 -0.031942 -0.049070 -0.092190 -0.051610 -0.000741 0.052351 11.442822 11.918721 1.152791 1.373311 6.579786 4.226489 15.829959 0.000001 40 C 9.433167 5.605480 14.874807 -0.011004 37.866956 0.40512379E+03 0.92566551E+04 9.657990 6.608540 0.141796 2.063321 0.999240 26.206560 71.681242 0.663109 0.404254 -1.083840 -0.006553 0.009997 0.030316 0.032587 -0.000446 0.013164 -0.000157 0.018935 -0.037639 -0.017724 -0.003204 0.020928 12.362072 12.854508 -0.390415 -2.276256 6.623168 4.705596 17.608540 -0.000000 41 C 8.114178 5.703621 15.221302 -0.090726 33.955619 0.40915765E+03 0.94993031E+04 9.227162 6.844225 -0.089177 1.952717 0.999418 28.816146 83.030385 0.614491 0.429328 -1.053350 0.003238 0.007697 0.008243 0.011734 0.004608 0.027444 -0.019836 -0.057313 -0.046171 -0.049121 0.005666 0.043456 10.986855 14.288480 -1.341121 -3.803793 6.014437 3.196462 12.657650 0.000004 42 C 7.734256 6.195144 16.466048 -0.018538 39.226820 0.41751304E+03 0.96128762E+04 9.909860 6.717097 0.117633 2.051602 0.999274 26.493528 72.768819 0.656445 0.405251 -1.083057 0.033949 0.001035 -0.015140 0.037186 0.003117 0.008087 0.015899 -0.004789 0.041051 -0.014289 -0.010769 0.025059 12.952824 20.681241 -1.235092 -1.961537 6.193923 2.943117 11.983308 -0.000002 43 C 8.694555 6.599182 17.381247 -0.095479 35.796548 0.43646182E+03 0.10309141E+05 9.602705 7.095394 -0.142242 1.932386 0.999312 29.390095 85.712929 0.599504 0.432552 -1.050266 0.008049 -0.001819 -0.011887 0.014471 -0.019591 -0.017190 -0.022735 -0.072425 0.024658 -0.053744 0.007078 0.046667 11.554065 17.857109 0.661767 1.360427 5.862880 2.483840 10.942207 0.000003 44 C 14.488260 11.552112 11.455051 0.602872 24.623698 0.24974007E+03 0.51672475E+04 7.822985 5.596160 -0.062549 2.029735 0.999629 22.443379 62.710106 0.629523 0.470244 -1.021218 -0.005803 0.036829 -0.000260 0.037284 -0.078202 -0.034001 0.049667 0.138694 0.071138 -0.123648 0.002642 0.121006 9.804343 6.189008 3.224117 1.231353 15.026942 -2.194999 8.197078 0.000005 45 C 14.045854 7.787438 14.735455 0.600178 23.371572 0.25093087E+03 0.51856903E+04 7.540626 5.597591 -0.001271 2.056825 0.999661 22.097435 61.228137 0.632957 0.468252 -1.024742 0.009058 -0.015652 0.031625 0.036431 -0.029191 -0.046045 0.048306 0.104499 -0.258261 -0.113695 -0.005595 0.119290 9.130381 5.606963 0.765176 2.312692 8.029125 -2.756367 13.755054 0.000005 46 C 11.880232 7.448639 10.240435 0.685244 24.636707 0.22911060E+03 0.46612588E+04 7.883572 5.433632 -0.279808 1.975983 0.999064 21.660826 60.947627 0.622991 0.483244 -1.009508 -0.030597 -0.053524 -0.048834 0.078649 -0.063036 -0.080120 0.017206 0.066127 -0.068194 -0.085836 -0.038591 0.124427 9.834118 7.662108 3.752642 2.782013 9.915192 -0.120482 11.925055 0.000005 47 C 12.714091 8.186085 11.195180 -0.055795 40.694992 0.43532132E+03 0.10140427E+05 10.138169 6.851174 0.117689 2.041614 0.999354 27.170302 75.362666 0.650292 0.404344 -1.082347 0.027981 0.024594 0.032319 0.049319 0.006898 -0.018594 -0.016534 -0.014542 0.015921 -0.023008 -0.007034 0.030042 13.148185 10.148191 5.358683 5.146950 13.996103 1.148320 15.300260 0.000001 48 C 13.027526 7.656701 12.447458 -0.096005 35.781967 0.44030577E+03 0.10429683E+05 9.609220 7.132549 -0.169399 1.922378 0.999316 29.530357 86.432428 0.596792 0.433278 -1.049128 0.004543 0.019356 -0.001939 0.019977 -0.021636 -0.036937 -0.003289 0.024562 -0.092191 -0.051610 -0.000741 0.052351 11.442825 8.459883 2.798545 4.406543 10.038621 -0.575848 15.829972 0.000000 49 C 13.804624 8.366561 13.372073 -0.011004 37.866970 0.40512391E+03 0.92566580E+04 9.657992 6.608541 0.141797 2.063322 0.999240 26.206556 71.681223 0.663109 0.404254 -1.083840 -0.006212 0.010213 -0.030316 0.032587 0.007065 0.005514 0.011954 -0.012636 -0.037639 -0.017724 -0.003203 0.020928 12.362076 7.470555 2.171336 3.271116 12.007119 -4.077231 17.608553 0.000001 50 C 14.282715 9.599766 13.025578 -0.090726 33.955564 0.40915706E+03 0.94992853E+04 9.227151 6.844220 -0.089173 1.952718 0.999418 28.816126 83.030290 0.614492 0.429328 -1.053350 -0.008342 0.000383 -0.008243 0.011734 -0.019330 -0.006121 0.033304 0.043305 -0.046171 -0.049121 0.005665 0.043456 10.986841 6.501203 2.364154 1.252060 13.801684 -4.808169 12.657636 0.000003 51 C 14.002108 10.154018 11.780832 -0.018538 39.226809 0.41751292E+03 0.96128727E+04 9.909860 6.717097 0.117634 2.051602 0.999274 26.493523 72.768809 0.656445 0.405251 -1.083057 -0.015521 -0.030211 0.015140 0.037186 0.000108 0.017831 0.000471 0.007860 0.041050 -0.014289 -0.010770 0.025059 12.952823 7.909965 4.841643 1.814829 18.965196 -3.035781 11.983307 -0.000002 52 C 13.224667 9.460472 10.865633 -0.095480 35.796580 0.43646240E+03 0.10309158E+05 9.602713 7.095400 -0.142243 1.932386 0.999312 29.390109 85.712994 0.599503 0.432552 -1.050265 -0.001817 -0.008050 0.011887 0.014471 -0.040456 -0.027915 -0.005755 0.015283 0.024658 -0.053744 0.007078 0.046666 11.554075 8.590567 5.070915 2.827406 15.129444 0.161262 10.942214 0.000003 53 O 3.653328 6.014531 0.990524 -0.656529 36.497911 0.53576059E+03 0.12894927E+05 8.747986 7.157646 0.471982 2.172395 0.997727 29.048935 76.922943 0.709671 0.358592 -1.136953 -0.111891 -0.040208 0.006005 0.119048 -0.033096 0.000316 0.011060 -0.127612 0.101675 -0.088895 0.029490 0.059405 10.066301 11.257707 -2.415878 -3.047885 7.267856 3.639755 11.673340 -0.000001 54 O 4.147672 7.019683 2.839753 -0.653612 33.450440 0.50713672E+03 0.12031679E+05 8.191025 6.907318 0.471378 2.166999 0.998749 28.933741 75.905652 0.731779 0.352797 -1.142344 -0.081343 0.001354 0.076123 0.111415 0.014867 0.073345 -0.011717 -0.064332 0.038053 -0.093589 0.028793 0.064796 9.261946 13.970216 -0.042140 2.706250 5.930356 1.123094 7.885266 -0.000001 55 O 11.508326 7.970022 6.199248 -0.612182 31.014811 0.47392292E+03 0.11019617E+05 7.730703 6.632688 0.548801 2.212743 0.997909 27.827516 71.521848 0.756736 0.348099 -1.149849 0.052000 -0.022084 -0.058033 0.080991 0.025837 0.068218 -0.017672 -0.035256 0.016829 -0.086460 0.024221 0.062239 8.660627 7.291174 0.597163 2.084610 5.940192 2.205019 12.750514 0.000002 56 O 9.422543 7.983337 5.583467 -0.615642 31.944799 0.50706346E+03 0.12021047E+05 7.958158 6.955833 0.539846 2.211204 0.997531 28.165233 73.692667 0.722036 0.357822 -1.139114 -0.005390 -0.019889 -0.089752 0.092087 -0.000807 -0.020718 -0.039967 -0.026373 -0.258715 -0.099842 0.032526 0.067316 8.629077 10.643429 0.158872 -2.034565 6.709970 1.154707 8.533832 -0.000000 57 O 8.202095 5.918948 1.248512 -0.741922 51.869929 0.71072449E+03 0.18352636E+05 11.092434 8.290929 0.133151 2.028734 0.998337 31.328101 85.841623 0.653992 0.362691 -1.134076 0.119617 -0.047912 0.009109 0.129177 0.006238 -0.034642 -0.051853 -0.066245 -0.063140 -0.067701 -0.009962 0.077663 13.697244 24.828784 1.880504 -3.195286 6.575681 0.448562 9.687266 0.000001 58 O 14.609393 8.768793 18.488524 -0.650965 42.359765 0.57819408E+03 0.14175380E+05 9.717198 7.475178 0.247181 2.105144 0.997473 29.053407 77.494494 0.689357 0.362410 -1.134633 0.003786 0.120085 0.011280 0.120673 -0.023347 -0.037453 -0.040550 -0.088830 0.064407 -0.082854 0.013823 0.069031 11.624079 8.090246 -0.202770 -1.021846 7.567259 4.703355 19.214733 0.000002 59 O 11.032721 10.675472 8.425103 -0.656529 36.497916 0.53576067E+03 0.12894930E+05 8.747991 7.157649 0.471982 2.172395 0.997727 29.048919 76.922917 0.709670 0.358593 -1.136953 0.084382 0.083762 -0.006005 0.119048 -0.070387 0.010124 -0.004466 0.029133 0.101675 -0.088895 0.029489 0.059406 10.066307 6.129797 0.024050 1.977133 12.395778 -4.316061 11.673345 -0.000001 60 O 9.912678 10.660951 6.575874 -0.653612 33.450333 0.50713483E+03 0.12031621E+05 8.191004 6.907302 0.471396 2.167006 0.998750 28.933708 75.905500 0.731780 0.352797 -1.142345 0.033726 0.074034 -0.076123 0.111415 -0.015581 0.020935 0.071264 0.063655 0.038049 -0.093589 0.028794 0.064795 9.261921 7.381829 3.092681 2.176893 12.518691 1.961176 7.885244 -0.000000 61 O 5.891984 4.422651 3.216378 -0.612182 31.014837 0.47392347E+03 0.11019633E+05 7.730709 6.632693 0.548802 2.212743 0.997909 27.827517 71.521859 0.756736 0.348099 -1.149849 -0.002401 -0.056444 0.058033 0.080991 0.002619 0.013353 0.069193 0.062337 0.016829 -0.086461 0.024222 0.062239 8.660635 6.652961 0.900833 2.886783 6.578413 0.934990 12.750533 0.000002 62 O 6.776128 6.311820 3.832160 -0.615642 31.944860 0.50706464E+03 0.12021082E+05 7.958171 6.955843 0.539844 2.211203 0.997531 28.165249 73.692749 0.722035 0.357822 -1.139113 0.020275 -0.003679 0.089752 0.092087 -0.010741 -0.044991 -0.001537 0.015385 -0.258713 -0.099841 0.032525 0.067316 8.629092 7.559390 1.626301 0.168533 9.794038 -2.333330 8.533849 -0.000000 63 O 9.164629 6.526900 8.167114 -0.741922 51.870064 0.71072646E+03 0.18352702E+05 11.092457 8.290944 0.133149 2.028734 0.998337 31.328123 85.841745 0.653991 0.362691 -1.134076 -0.008130 -0.128599 -0.009109 0.129177 -0.021766 -0.061707 -0.009003 0.051468 -0.063139 -0.067701 -0.009961 0.077662 13.697275 11.404477 8.267992 -0.967828 20.000061 -3.078059 9.687288 0.000001 64 O 8.724180 5.051600 9.758355 -0.650965 42.359821 0.57819469E+03 0.14175400E+05 9.717209 7.475184 0.247180 2.105143 0.997473 29.053416 77.494553 0.689357 0.362411 -1.134633 -0.110062 0.048177 -0.011280 0.120673 -0.049191 -0.052708 -0.016398 0.019802 0.064407 -0.082854 0.013823 0.069031 11.624094 7.506470 0.075001 3.808055 8.151053 -2.943552 19.214759 0.000002 65 O 16.823080 6.918691 17.840729 -0.656529 36.498015 0.53576239E+03 0.12894983E+05 8.748010 7.157663 0.471980 2.172394 0.997727 29.048949 76.923053 0.709669 0.358593 -1.136953 0.111891 0.040208 -0.006006 0.119048 -0.033096 0.000316 0.011061 -0.127612 0.101674 -0.088895 0.029489 0.059406 10.066331 11.257750 -2.415887 -3.047896 7.267874 3.639763 11.673367 -0.000000 66 O 16.328736 5.913539 15.991500 -0.653612 33.450255 0.50713330E+03 0.12031575E+05 8.190984 6.907286 0.471382 2.167001 0.998749 28.933706 75.905433 0.731782 0.352796 -1.142345 0.081343 -0.001354 -0.076123 0.111415 0.014869 0.073346 -0.011716 -0.064334 0.038051 -0.093590 0.028794 0.064795 9.261897 13.970132 -0.042134 2.706238 5.930329 1.123088 7.885230 -0.000001 67 O 8.968082 4.963200 12.632005 -0.612182 31.014809 0.47392288E+03 0.11019616E+05 7.730704 6.632688 0.548802 2.212743 0.997909 27.827511 71.521838 0.756736 0.348099 -1.149849 -0.052000 0.022084 0.058033 0.080991 0.025837 0.068218 -0.017672 -0.035256 0.016829 -0.086461 0.024221 0.062239 8.660628 7.291176 0.597163 2.084611 5.940192 2.205020 12.750515 0.000002 68 O 11.053865 4.949885 13.247786 -0.615642 31.944886 0.50706519E+03 0.12021099E+05 7.958175 6.955847 0.539842 2.211202 0.997531 28.165261 73.692794 0.722035 0.357822 -1.139113 0.005390 0.019889 0.089752 0.092087 -0.000806 -0.020718 -0.039967 -0.026374 -0.258714 -0.099842 0.032525 0.067317 8.629097 10.643451 0.158874 -2.034571 6.709986 1.154711 8.533854 -0.000001 69 O 12.274313 7.014274 17.582741 -0.741922 51.870047 0.71072621E+03 0.18352693E+05 11.092454 8.290942 0.133147 2.028733 0.998337 31.328124 85.841741 0.653991 0.362691 -1.134076 -0.119617 0.047912 -0.009109 0.129177 0.006239 -0.034642 -0.051853 -0.066244 -0.063139 -0.067701 -0.009961 0.077662 13.697272 24.828839 1.880508 -3.195293 6.575691 0.448563 9.687285 0.000001 70 O 5.867015 4.164429 0.342729 -0.650965 42.359853 0.57819538E+03 0.14175421E+05 9.717215 7.475189 0.247180 2.105143 0.997473 29.053421 77.494576 0.689356 0.362411 -1.134633 -0.003786 -0.120085 -0.011280 0.120673 -0.023347 -0.037453 -0.040550 -0.088830 0.064406 -0.082854 0.013823 0.069031 11.624102 8.090260 -0.202770 -1.021848 7.567272 4.703366 19.214775 0.000002 71 O 9.443687 2.257750 10.406150 -0.656529 36.497954 0.53576137E+03 0.12894952E+05 8.747997 7.157655 0.471980 2.172394 0.997727 29.048931 76.922969 0.709670 0.358593 -1.136953 -0.084382 -0.083761 0.006005 0.119048 -0.070387 0.010124 -0.004467 0.029134 0.101674 -0.088895 0.029489 0.059406 10.066315 6.129802 0.024051 1.977135 12.395790 -4.316064 11.673354 -0.000001 72 O 10.563730 2.272271 12.255379 -0.653612 33.450448 0.50713690E+03 0.12031684E+05 8.191027 6.907319 0.471392 2.167004 0.998750 28.933739 75.905649 0.731779 0.352797 -1.142344 -0.033727 -0.074034 0.076123 0.111415 -0.015582 0.020934 0.071264 0.063652 0.038052 -0.093588 0.028793 0.064796 9.261950 7.381848 3.092692 2.176900 12.518735 1.961183 7.885266 -0.000001 73 O 14.584424 8.510571 15.614875 -0.612182 31.014793 0.47392266E+03 0.11019609E+05 7.730699 6.632685 0.548802 2.212743 0.997909 27.827511 71.521814 0.756737 0.348099 -1.149849 0.002401 0.056445 -0.058033 0.080991 0.002620 0.013353 0.069193 0.062336 0.016829 -0.086461 0.024221 0.062239 8.660623 6.652953 0.900833 2.886778 6.578404 0.934990 12.750512 0.000002 74 O 13.700280 6.621402 14.999093 -0.615642 31.944811 0.50706367E+03 0.12021053E+05 7.958160 6.955834 0.539845 2.211203 0.997531 28.165241 73.692693 0.722036 0.357822 -1.139114 -0.020275 0.003678 -0.089752 0.092087 -0.010741 -0.044992 -0.001537 0.015385 -0.258714 -0.099842 0.032525 0.067317 8.629079 7.559378 1.626299 0.168532 9.794024 -2.333327 8.533836 -0.000000 75 O 11.311779 6.406322 10.664139 -0.741922 51.870041 0.71072609E+03 0.18352690E+05 11.092454 8.290942 0.133149 2.028734 0.998337 31.328116 85.841716 0.653991 0.362691 -1.134076 0.008130 0.128599 0.009109 0.129177 -0.021766 -0.061707 -0.009002 0.051468 -0.063138 -0.067701 -0.009962 0.077662 13.697272 11.404473 8.267990 -0.967828 20.000055 -3.078058 9.687286 0.000001 76 O 11.752228 7.881622 9.072898 -0.650965 42.359819 0.57819470E+03 0.14175400E+05 9.717208 7.475183 0.247179 2.105143 0.997473 29.053420 77.494558 0.689357 0.362411 -1.134633 0.110062 -0.048177 0.011280 0.120673 -0.049191 -0.052708 -0.016398 0.019802 0.064407 -0.082854 0.013823 0.069031 11.624092 7.506470 0.075002 3.808054 8.151051 -2.943550 19.214755 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000078 The total net atomic charge of the unit cell is 0.000003 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= 226136 The rms potential error without charges in kcal/mol is= 10.98147 The rms potential error with partial charges in kcal/mol is= 1.89610 The RRMSE value at monopole order= 0.17266 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.88918 The RRMSE value at monopole order with cloud penetration is= 0.17203 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.28502 The RRMSE value at dipole order= 0.02595 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.27418 The RRMSE value at dipole order with cloud penetration= 0.02497 ****************************************************** 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.