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5.701422 41.253902 30.535288 -0.005993 C 3.535970 40.346468 30.627797 -0.015959 C 2.998376 39.502800 29.459154 -0.010753 C 4.132193 39.470917 27.410253 -0.167250 C 2.355537 54.675474 33.509286 0.675421 C 1.419024 54.535680 34.669906 -0.206721 C 6.755580 54.216035 34.531613 0.334053 C 5.936670 54.182517 35.679961 -0.256746 C 6.441616 54.509520 36.953385 0.113624 C 1.084664 54.781750 37.094510 -0.169948 C 1.922557 54.810363 35.969762 -0.069389 C 3.174527 54.406515 41.779939 0.009863 C 3.496977 53.354382 42.668693 -0.191333 C 2.925121 53.275901 43.959109 0.116958 C 2.113345 54.352559 44.436289 0.012743 C 1.840306 55.425130 43.557447 -0.176685 C 2.281095 55.425947 42.219360 0.112338 C 1.583832 54.418778 45.847062 0.004157 C 6.977270 54.818539 46.125063 0.179070 C 2.451886 54.151453 46.931220 -0.253767 C 5.533848 54.534863 38.139492 0.005096 C 3.874958 54.463740 40.453651 0.014700 C 4.623320 55.622149 40.132227 -0.201486 C 5.408033 55.691637 38.961224 0.113925 C 3.892528 53.360104 39.552153 0.112078 C 4.751222 53.394440 38.429765 -0.194463 C 6.029232 57.021722 38.569946 -0.396418 C 2.996742 52.146105 39.723485 -0.399899 C 1.736701 56.504240 41.303230 -0.401901 C 3.191497 52.020209 44.767153 -0.395462 C 5.245941 56.288418 45.259437 0.010257 C 5.167044 57.115736 43.971853 -0.013260 C 4.360650 59.116995 43.099618 -0.012491 C 3.457525 60.317914 43.403107 -0.001305 C 1.292072 60.851747 44.142712 -0.013141 C 0.754481 60.261506 45.457672 -0.011415 C 1.888304 58.503047 46.509734 -0.162915 C 0.111631 56.182686 30.292686 0.673449 C 5.906816 57.257709 29.833441 -0.208811 C 4.511671 57.297767 30.179408 0.336532 C 3.692758 58.309024 29.634262 -0.256204 C 4.197701 59.248340 28.714356 0.113610 C 5.572448 59.234443 28.408036 -0.170291 C -0.321355 58.246076 28.945631 -0.068728 C 0.930599 63.479761 26.390286 0.009636 C 1.253047 64.775511 26.857082 -0.191443 C 0.681187 65.932285 26.279840 0.117765 C -0.130590 65.807206 25.108837 0.013711 C -0.403628 64.509821 24.619385 -0.179157 C 0.037166 63.350595 25.287721 0.111297 C -0.660108 66.995862 24.346104 0.000292 C 4.733330 67.036738 23.860900 0.182861 C 0.207944 68.068432 24.035536 -0.252553 C 3.289930 60.262868 28.099356 0.005260 C 1.631034 62.302550 27.003871 0.015795 C 2.379396 61.444984 26.161371 -0.203840 C 3.164112 60.396121 26.686694 0.114253 C 1.648606 62.073648 28.410396 0.112414 C 2.507303 61.084463 28.941855 -0.193555 C 3.785313 59.392222 25.730446 -0.395558 C 0.752819 62.829025 29.376084 -0.400258 C -0.507226 62.018057 24.811957 -0.399543 C 0.947560 67.259917 26.963280 -0.397590 C 3.002004 65.552143 23.020761 0.005802 C 2.923109 64.023403 22.948075 -0.010187 C 2.116719 62.267396 21.651051 -0.009691 C 1.213592 61.929766 20.459280 -0.003781 C -0.951862 62.303367 19.627164 -0.015462 C 5.242243 63.737275 19.480848 -0.007746 C -0.355637 65.527618 20.477687 -0.164274 O 0.876399 29.388592 16.512513 -0.629629 O 2.580395 28.038886 16.067428 -0.770531 O 5.066615 28.511406 17.248343 -0.777377 O 5.125381 39.339298 21.980970 -0.219314 O 0.212985 40.111843 18.887087 -0.205761 O 2.384696 40.344832 17.077011 -0.211449 O 2.645078 42.811254 18.472681 -0.189058 O 3.120297 26.856225 13.491316 -0.633478 O 4.824294 27.145623 14.882737 -0.771572 O 0.578811 27.932065 13.883066 -0.777006 O 0.637564 26.616694 2.139523 -0.217172 O 2.456877 23.551040 3.017422 -0.205186 O 4.628593 21.866973 3.720684 -0.212268 O 4.888971 21.842448 0.886866 -0.187900 O 5.364203 25.505974 17.195008 -0.632617 O 0.336496 26.566282 16.248672 -0.771614 O 2.822716 25.307320 16.067428 -0.778365 O 2.881501 15.794799 23.078343 -0.217014 O 4.700811 18.087909 25.294329 -0.207095 O 6.872525 19.538985 26.401141 -0.210936 O 7.132911 17.097089 27.839290 -0.188581 O 5.855301 52.362199 30.686324 -0.629629 O 4.151305 53.711905 31.131409 -0.770531 O 1.665085 53.239385 29.950494 -0.777377 O 1.606319 42.411493 25.217867 -0.219314 O 6.518715 41.638948 28.311750 -0.205761 O 4.347004 41.405959 30.121826 -0.211449 O 4.086622 38.939537 28.726156 -0.189058 O 3.611403 54.894566 33.707521 -0.633478 O 1.907406 54.605168 32.316100 -0.771572 O 6.152889 53.818726 33.315771 -0.777006 O 6.094136 55.134097 45.059314 -0.217172 O 4.274823 58.199751 44.181415 -0.205186 O 2.103107 59.883818 43.478153 -0.212268 O 1.842729 59.908343 46.311971 -0.187900 O 1.367497 56.244817 30.003829 -0.632617 O 6.395204 55.184509 30.950165 -0.771614 O 3.908984 56.443471 31.131409 -0.778365 O 3.850199 65.955992 24.120494 -0.217014 O 2.030889 63.662882 21.904508 -0.207095 O -0.140825 62.211806 20.797696 -0.210936 O -0.401211 64.653702 19.359547 -0.188581 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 Mg 6.254354 28.232636 15.575144 1.399303 27.583125 0.39776892E+03 0.92214534E+04 10.319850 8.613037 -0.869855 1.848922 0.999391 18.717526 54.888165 0.377767 0.699380 -0.927170 -0.027641 0.060823 -0.012058 0.067888 -0.057242 0.036197 -0.063502 -0.092802 -0.087503 -0.067011 -0.056175 0.123186 13.516709 15.979932 0.645759 0.712519 11.070763 3.791724 13.499431 0.000000 2 Mg 1.766555 26.622418 14.961087 1.398806 27.648332 0.39887120E+03 0.92537535E+04 10.335871 8.624888 -0.869868 1.848452 0.999408 18.742443 54.988005 0.377499 0.699368 -0.927139 -0.027673 -0.041536 -0.047209 0.068700 0.060067 0.031352 0.070132 -0.080281 -0.051603 -0.066671 -0.056157 0.122828 13.540341 16.007844 0.295943 -0.917920 9.623602 -2.954053 14.989577 0.000000 3 Mg 4.010457 26.895738 16.662605 1.397571 27.669227 0.39924763E+03 0.92633681E+04 10.333541 8.623243 -0.867178 1.848709 0.999384 18.754658 55.001183 0.377963 0.698442 -0.927577 -0.027953 -0.020159 0.059716 0.068947 -0.002841 -0.068008 -0.006672 0.030401 0.280246 -0.067006 -0.056420 0.123426 13.536597 16.004603 -0.942700 0.203651 16.200618 -0.845113 8.404569 0.000000 4 Mg 0.477346 53.518155 31.623693 1.399303 27.583125 0.39776893E+03 0.92214537E+04 10.319850 8.613037 -0.869855 1.848922 0.999391 18.717526 54.888166 0.377767 0.699380 -0.927170 0.027641 -0.060823 0.012058 0.067888 -0.057242 0.036197 -0.063502 -0.092802 -0.087503 -0.067011 -0.056175 0.123186 13.516709 15.979933 0.645759 0.712519 11.070764 3.791724 13.499431 0.000000 5 Mg 4.965145 55.128373 32.237750 1.398806 27.648331 0.39887119E+03 0.92537534E+04 10.335871 8.624888 -0.869868 1.848452 0.999408 18.742443 54.988005 0.377499 0.699368 -0.927139 0.027673 0.041536 0.047209 0.068700 0.060067 0.031352 0.070132 -0.080281 -0.051603 -0.066671 -0.056157 0.122828 13.540341 16.007843 0.295943 -0.917920 9.623602 -2.954053 14.989577 0.000000 6 Mg 2.721243 54.855053 30.536232 1.397571 27.669227 0.39924763E+03 0.92633681E+04 10.333541 8.623243 -0.867178 1.848709 0.999384 18.754658 55.001183 0.377963 0.698442 -0.927577 0.027953 0.020159 -0.059716 0.068947 -0.002841 -0.068008 -0.006672 0.030401 0.280246 -0.067006 -0.056420 0.123426 13.536597 16.004603 -0.942700 0.203651 16.200618 -0.845113 8.404569 0.000000 7 H 6.321875 30.502038 18.330612 0.133902 1.833477 0.15113936E+02 0.17284449E+03 2.403611 2.209598 -1.662786 2.061449 0.991161 4.247749 12.568941 0.442128 1.211380 -0.723344 0.039048 -0.017359 0.008399 0.043550 -0.006095 0.011026 -0.001082 0.004215 -0.049276 -0.020427 0.002884 0.017543 2.592754 3.567055 -0.249060 0.103220 2.320044 0.317333 1.891162 -0.000000 8 H 2.974805 33.213711 18.628437 0.107041 1.494549 0.11639334E+02 0.12619764E+03 2.186565 2.004467 -1.447220 2.159901 0.992253 4.309014 12.910719 0.436397 1.294496 -0.702962 -0.019735 0.038778 0.016026 0.046369 -0.004522 0.005941 0.013207 -0.001962 -0.037299 -0.021120 0.007023 0.014097 2.417502 2.251905 -0.500589 -0.279375 3.190923 0.624298 1.809678 0.000000 9 H 1.520421 31.571338 17.562215 0.110155 1.834209 0.14728908E+02 0.16735079E+03 2.405439 2.181710 -1.538282 2.121094 0.992221 4.263987 12.574284 0.444830 1.211867 -0.723303 -0.049327 0.018644 -0.008433 0.053402 -0.011472 0.006638 0.001320 0.006045 -0.041180 -0.016540 -0.002806 0.019347 2.620888 3.827551 -0.272563 0.093397 2.240582 0.265458 1.794532 -0.000000 10 H 0.301785 35.706293 22.841877 0.113604 1.836195 0.16282768E+02 0.18739882E+03 2.323654 2.239999 -1.348173 2.210136 0.994043 3.994551 11.391677 0.460541 1.155577 -0.740955 -0.030527 -0.026207 0.019401 0.044666 0.014538 -0.010225 0.001446 -0.001959 0.005375 -0.019079 0.002586 0.016493 2.350189 2.331523 0.493023 -0.228987 2.634710 0.022620 2.084332 -0.000000 11 H 3.204892 38.925639 20.418689 0.102631 1.327567 0.10827051E+02 0.11649744E+03 2.087009 1.985086 -1.700594 2.043015 0.990634 4.602328 14.213909 0.417081 1.364834 -0.686514 0.019708 0.027817 -0.022842 0.041036 0.011683 -0.008432 0.000742 -0.018510 0.012200 -0.019614 0.005604 0.014010 2.170256 2.361435 0.532241 -0.232592 2.283759 -0.129499 1.865573 0.000000 12 H 0.989493 40.182966 23.867036 0.127206 1.268891 0.10168149E+02 0.10776318E+03 2.039735 1.936708 -1.644584 2.079412 0.988356 4.365558 13.405057 0.417792 1.383304 -0.683834 -0.043728 -0.014337 0.001068 0.046030 0.006493 -0.003763 0.009327 0.014338 -0.049572 -0.021547 0.003612 0.017935 2.187438 2.916982 0.162058 -0.008232 1.836625 0.204212 1.808708 0.000000 13 H -0.099026 36.323511 18.679412 0.096413 1.594670 0.13264276E+02 0.14835342E+03 2.246386 2.108619 -1.728400 2.015798 0.991776 4.652295 14.083333 0.435661 1.257025 -0.709282 0.003427 0.035137 -0.014238 0.038067 0.005663 0.008167 -0.005627 -0.013952 -0.000651 -0.015139 0.004881 0.010258 2.360116 2.074701 0.163331 0.104160 3.247298 -0.050359 1.758350 0.000000 14 H 6.416592 31.723395 20.596157 0.113396 1.945700 0.17182236E+02 0.19968360E+03 2.387599 2.280011 -1.363031 2.198406 0.995062 3.988867 11.293016 0.464535 1.134554 -0.747135 -0.001447 -0.040562 0.018790 0.044726 0.005787 0.009408 -0.011171 -0.020694 -0.010577 -0.019995 0.002040 0.017955 2.445724 2.057061 0.232759 0.114435 3.236412 -0.116270 2.043699 -0.000000 15 H 5.519047 33.907775 16.345429 0.128161 1.764057 0.15170641E+02 0.16953230E+03 2.161786 2.075859 -1.150673 2.270847 0.999120 3.813162 10.311488 0.514558 1.065180 -0.765147 0.014848 -0.024696 -0.014656 0.032328 -0.008720 -0.000408 0.006947 -0.003562 0.004316 -0.011140 -0.000440 0.011580 2.252459 1.873495 -0.261524 -0.230104 2.494907 0.708784 2.388975 0.000001 16 H 5.504438 35.672775 16.736708 0.119051 1.695550 0.14391018E+02 0.15889842E+03 2.099851 2.017777 -1.129630 2.274910 0.999285 3.846662 10.379302 0.522868 1.060929 -0.765018 0.009508 0.025667 -0.005524 0.027924 0.003033 0.003556 -0.007196 -0.009336 -0.005466 -0.009771 -0.000243 0.010014 2.106142 1.836975 0.254441 -0.041147 2.674090 -0.156460 1.807361 0.000000 17 H 4.077656 34.659883 17.161969 0.119480 1.824149 0.15896935E+02 0.18139706E+03 2.259892 2.158874 -1.384788 2.154368 0.998494 4.171297 11.745671 0.488221 1.099443 -0.752171 -0.029701 0.001495 0.006000 0.030338 -0.003687 0.004774 -0.003900 0.026008 -0.003626 -0.013798 -0.001989 0.015787 2.348429 3.259076 -0.070228 -0.105383 2.025331 0.104044 1.760881 0.000000 18 H 2.271212 33.978081 22.165046 0.125992 1.789334 0.15574773E+02 0.17624506E+03 2.218475 2.130231 -1.299865 2.198796 0.998788 3.993222 11.080273 0.495391 1.092605 -0.755775 0.025430 0.022516 0.001852 0.034016 0.011042 0.007822 -0.000886 0.014811 -0.000291 -0.014759 -0.001301 0.016060 2.297683 2.432586 0.515108 0.279323 2.624509 0.336889 1.835953 -0.000000 19 H 2.031429 32.292380 21.597716 0.124753 1.849685 0.15988752E+02 0.18136719E+03 2.243992 2.140804 -1.181221 2.253831 0.998984 3.918895 10.740829 0.502332 1.074906 -0.762018 0.014400 -0.021275 -0.016340 0.030447 -0.008426 0.001988 0.006165 -0.004458 -0.009286 -0.011054 -0.000257 0.011311 2.322807 2.252773 -0.638606 -0.153513 2.839294 0.336146 1.876354 -0.000001 20 H 0.869000 33.006065 22.803646 0.120738 1.787297 0.15767243E+02 0.17746035E+03 2.152844 2.095489 -1.111822 2.278142 0.999411 3.875253 10.430889 0.521092 1.044351 -0.770868 -0.024553 -0.002812 0.018092 0.030628 0.002091 -0.007036 -0.002330 0.020050 0.009577 -0.012037 -0.001648 0.013686 2.116225 2.015571 0.095194 -0.418932 1.881263 -0.133743 2.451842 -0.000002 21 H 3.869243 36.769053 18.954581 0.127950 1.414380 0.11525249E+02 0.12456159E+03 2.107308 1.991730 -1.359672 2.192414 0.995336 4.252461 12.690349 0.439067 1.290749 -0.703990 0.029963 -0.002627 0.009927 0.031674 -0.000456 0.000323 0.003040 0.018971 0.003528 -0.010856 0.001939 0.008917 2.239511 3.248907 -0.156776 -0.118015 1.866170 0.178502 1.603456 0.000000 22 H 2.427514 37.584108 18.225359 0.119291 1.745623 0.15459257E+02 0.17748048E+03 2.304781 2.214746 -1.386728 2.159825 0.997117 4.371186 12.884576 0.448387 1.189846 -0.727882 -0.010659 0.027084 -0.010519 0.030948 -0.009811 0.000715 -0.000818 -0.011277 0.018182 -0.014349 0.005635 0.008714 2.320261 2.201833 -0.416036 0.223143 2.668959 -0.446087 2.089991 0.000000 23 H 2.430881 35.789679 18.499584 0.115357 1.727925 0.14610153E+02 0.16520317E+03 2.273683 2.137987 -1.420118 2.137390 0.997922 4.355241 12.695949 0.461696 1.173240 -0.731226 -0.008557 -0.027128 -0.006302 0.029135 0.001958 0.003126 0.008110 -0.015642 0.019559 -0.011644 -0.002589 0.014233 2.440240 2.221039 0.190021 -0.018564 3.162308 0.656200 1.937372 -0.000000 24 H 0.290477 37.983053 24.716143 0.124958 1.632181 0.14128284E+02 0.15739898E+03 2.152689 2.080744 -1.074098 2.304106 0.999309 4.024235 11.400730 0.478426 1.149157 -0.739798 -0.029943 0.011286 -0.007788 0.032934 -0.008265 0.002760 0.000403 0.016573 -0.013851 -0.009806 -0.004510 0.014317 2.221812 2.777739 -0.452775 -0.303798 2.015338 0.234101 1.872360 0.000000 25 H 2.082119 38.115489 25.061638 0.114738 1.656039 0.13811210E+02 0.15327334E+03 2.162444 2.040236 -1.425387 2.130265 0.998378 4.270750 12.147441 0.488327 1.130213 -0.741534 0.028316 0.010289 0.006832 0.030892 0.002011 0.002515 0.002794 0.017659 0.009983 -0.011162 0.002266 0.008896 2.283206 2.340167 0.553719 0.552250 2.237943 0.518683 2.271507 0.000000 26 H 1.312754 36.503363 24.975737 0.122783 1.643738 0.13950327E+02 0.15205289E+03 2.020047 1.957336 -1.107453 2.285561 0.999251 3.731877 9.837446 0.545655 1.029859 -0.774711 0.007096 -0.028862 0.006239 0.030369 -0.003833 0.000126 -0.003162 -0.014811 0.001744 -0.008674 -0.000497 0.009171 1.999531 1.621987 0.015484 0.026227 2.498264 -0.250003 1.878343 -0.000001 27 H 0.268660 40.153536 21.513702 0.063553 1.574506 0.13300473E+02 0.14934470E+03 2.267816 2.139408 -1.563668 2.076395 0.990402 4.807180 14.736618 0.422700 1.290481 -0.702351 0.047629 -0.006176 0.015205 0.050377 0.004945 0.003676 -0.002266 0.016942 0.009071 -0.011999 0.002295 0.009704 2.448732 3.499668 -0.026110 0.501629 1.740928 0.129826 2.105600 0.000000 28 H 5.596193 41.132093 20.910973 0.057639 1.849259 0.17686241E+02 0.21112375E+03 2.426495 2.392331 -1.540552 2.070212 0.992577 4.936913 15.100796 0.422830 1.213496 -0.720437 -0.015295 0.042158 -0.015257 0.047371 -0.001479 -0.003721 -0.007288 -0.017003 -0.020243 -0.011697 -0.002694 0.014391 2.466929 2.409702 -0.512262 -0.069184 2.769410 0.158777 2.221674 0.000000 29 H 5.026960 39.354831 19.276005 0.049945 1.638508 0.14355503E+02 0.16338876E+03 2.278425 2.184510 -1.410965 2.129595 0.993485 4.812462 14.586585 0.431699 1.246582 -0.712392 -0.044501 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0.11656690E+05 10.662228 7.383527 -0.145933 1.943605 0.998945 28.329708 81.504985 0.602744 0.422161 -1.064153 0.021903 -0.007137 0.024331 0.033506 -0.009684 -0.012294 -0.015279 -0.022129 -0.018937 -0.026990 0.004312 0.022678 15.952028 11.794051 -6.208651 5.926516 23.284421 -7.537288 12.777612 -0.000000 390 C 1.253047 64.775511 26.857082 -0.191443 41.713267 0.54700908E+03 0.13593780E+05 10.364551 7.723551 0.029963 1.960741 0.999573 31.648825 92.952067 0.602684 0.408950 -1.071109 0.007045 -0.010200 -0.009096 0.015376 0.006389 0.001297 0.009410 0.014710 0.011235 -0.015433 0.003591 0.011843 13.826441 8.749329 -3.706559 3.344992 22.884539 -5.303453 9.845456 -0.000000 391 C 0.681187 65.932285 26.279840 0.117765 35.537521 0.43929988E+03 0.10326350E+05 9.543378 7.090321 -0.107004 1.969496 0.999349 27.023406 76.986238 0.607181 0.429143 -1.059137 0.019106 0.052404 0.035933 0.066350 0.013484 -0.008856 0.025510 -0.044202 -0.066694 -0.038677 -0.006121 0.044799 12.195708 8.386949 -2.833776 3.749136 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-0.151372 -0.054681 0.206053 8.600228 13.978726 -1.884290 -2.418663 6.376742 1.026127 5.445215 -0.000000 449 O 1.842729 59.908343 46.311971 -0.187900 21.276876 0.32417485E+03 0.68866553E+04 6.130755 5.583163 0.210099 2.170042 0.999312 23.163159 57.768057 0.799585 0.360589 -1.134517 -0.132017 -0.166876 -0.101404 0.235709 -0.097019 0.099502 -0.116043 -0.106028 -0.196580 -0.151764 -0.070870 0.222634 6.342473 5.992084 -1.366469 1.479479 7.556405 -1.702121 5.478930 -0.000000 450 O 1.367497 56.244817 30.003829 -0.632617 41.022651 0.54810854E+03 0.13211904E+05 9.481974 7.185754 0.313123 2.147526 0.996251 28.066673 73.364566 0.719280 0.353272 -1.146011 -0.037674 0.052106 0.006623 0.064639 0.035829 0.000463 0.056978 0.099125 0.023578 -0.094310 0.028116 0.066194 12.624253 21.205564 -2.130442 -0.414319 10.102844 -2.377653 6.564350 0.000001 451 O 6.395204 55.184509 30.950165 -0.771614 53.507696 0.75245573E+03 0.19702054E+05 11.268607 8.427416 -0.167134 1.947799 0.998017 31.079857 85.650879 0.660901 0.353948 -1.141440 0.031035 0.042944 -0.103992 0.116712 0.053608 0.022233 0.050917 -0.069636 0.162426 -0.091180 -0.010411 0.101592 15.319068 14.779374 1.702653 -2.622516 18.512505 -7.964979 12.665324 0.000000 452 O 3.908984 56.443471 31.131409 -0.778365 51.065716 0.70159855E+03 0.17961437E+05 10.909133 8.035863 0.099071 2.033312 0.998379 30.995334 83.088112 0.693180 0.345150 -1.154426 -0.007671 0.157732 -0.051572 0.166126 0.043453 -0.058258 -0.046619 -0.026720 0.064322 -0.066299 -0.035275 0.101574 15.604413 12.449206 4.277192 -2.582982 20.496869 -9.905821 13.867164 0.000000 453 O 3.850199 65.955992 24.120494 -0.217014 30.241493 0.40766806E+03 0.91757248E+04 7.910196 6.352416 0.031084 2.117688 0.998141 23.762914 61.104032 0.733111 0.371195 -1.125747 -0.010371 0.058216 -0.153209 0.164224 0.136971 0.085881 0.035123 0.023107 -0.092009 -0.135388 -0.052563 0.187951 9.886363 13.183774 5.497466 1.708015 10.782989 0.352573 5.692325 -0.000000 454 O 2.030889 63.662882 21.904508 -0.207095 28.931919 0.43419794E+03 0.99470880E+04 7.734987 6.623337 -0.053159 2.085372 0.997820 24.070799 62.835725 0.705668 0.378876 -1.117861 0.097828 -0.120775 0.097591 0.183523 0.046125 0.115339 0.116712 -0.168655 -0.075191 -0.173022 -0.032577 0.205599 8.567760 8.704353 2.516171 3.003609 9.724206 2.992163 7.274721 -0.000000 455 O -0.140825 62.211806 20.797696 -0.210936 27.320868 0.39316723E+03 0.87737772E+04 7.440552 6.256712 0.047591 2.118257 0.998747 23.757078 60.922849 0.735107 0.373376 -1.123561 0.075768 0.002824 -0.189499 0.204105 -0.060677 0.094504 0.005415 0.289927 -0.071800 -0.150863 -0.055015 0.205878 8.593435 13.966476 -1.151975 2.837740 4.786458 -0.109624 7.027372 -0.000000 456 O -0.401211 64.653702 19.359547 -0.188581 21.306208 0.32475742E+03 0.69024671E+04 6.138003 5.589654 0.208108 2.169295 0.999316 23.176792 57.825717 0.798765 0.360780 -1.134311 -0.130243 -0.002425 0.196813 0.236018 0.133462 0.034551 0.123298 -0.093392 -0.156101 -0.150618 -0.070995 0.221614 6.349920 5.998920 1.966520 0.443725 7.481404 1.752976 5.569436 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000001 The total net atomic charge of the unit cell is -0.000008 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= 1786886 The rms potential error without charges in kcal/mol is= 3.02502 The rms potential error with partial charges in kcal/mol is= 0.60192 The RRMSE value at monopole order= 0.19898 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.59809 The RRMSE value at monopole order with cloud penetration is= 0.19771 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.23698 The RRMSE value at dipole order= 0.07834 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.23099 The RRMSE value at dipole order with cloud penetration= 0.07636 ****************************************************** 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.