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0.115912 C 1.432108 57.622492 25.612695 0.120510 C 0.634430 58.543127 24.928512 -0.204878 C 0.900137 59.920894 24.972653 0.020785 C 2.458803 58.103516 26.436656 0.008164 C -0.651817 65.193837 21.717730 -0.197764 C 1.264393 13.296905 21.114472 0.073240 C 6.927186 13.416365 20.690537 0.016109 C 5.917125 17.037581 20.238553 0.113330 C 6.417578 15.850950 20.780198 -0.197044 C 6.385919 14.647594 20.062450 0.018487 C 5.784202 14.624499 18.786505 0.115296 C 5.182973 15.787238 18.295439 -0.200081 C 5.247618 17.000150 18.997553 0.019144 C 5.466975 56.450993 27.883647 -0.056987 C 4.663566 57.250575 27.091871 -0.177596 C 3.302257 57.201198 27.237168 0.124114 C 2.760500 56.380910 28.226657 -0.270983 C 1.986741 23.653249 15.923331 0.337295 C 0.587484 23.564053 16.021728 -0.210701 C 6.657293 24.718032 15.847464 0.675199 C 5.871334 54.575478 29.453863 0.673939 C 4.941501 55.554250 28.830834 -0.209672 C 3.547555 55.551064 29.020272 0.330724 C 2.761077 22.597227 16.405201 -0.282422 C 2.193602 21.438470 16.937190 0.123226 C 0.830895 21.303082 16.905923 -0.172756 C 7.031182 22.350344 16.471413 -0.062881 C 0.109937 60.860642 24.151451 0.012290 C -0.643783 61.837821 24.802987 -0.198483 C 5.778322 62.897825 24.088918 0.114286 C -1.047653 62.959148 22.689747 0.011896 C -0.359975 61.944538 22.027635 -0.194990 C 0.214697 60.885330 22.741244 0.116826 C 5.467890 64.126665 21.920961 0.025151 C 4.157178 64.234975 21.480473 0.071933 C 6.062276 12.347600 20.913080 -0.194215 C 3.017558 20.349795 17.499525 0.004197 C 4.524438 18.177225 18.460507 0.015880 C 3.522902 18.737092 19.243546 -0.197747 C 2.797416 19.840898 18.801219 0.118013 C 4.794129 18.729128 17.186401 0.111841 C 4.029787 19.802671 16.718325 -0.195861 C 1.246561 56.146769 25.363023 -0.410796 C 2.353277 61.844192 25.749255 -0.404760 C 0.974777 59.828512 21.995909 -0.409833 C 5.057517 63.984906 24.828736 -0.405423 C 3.189606 63.088960 21.570134 -0.197914 C 2.810265 62.576081 20.168664 -0.136379 C 3.932285 61.864102 19.426547 -0.142543 C 4.177794 60.442534 19.959455 -0.153198 C 5.312743 59.740112 19.230212 -0.095491 C 4.934730 59.273423 17.826903 -0.361823 O 4.973763 27.408526 16.980871 -0.781220 O 2.429214 27.004753 15.871374 -0.757589 O 0.779345 28.247132 16.630963 -0.652157 O 4.763406 51.011337 30.104020 -0.653698 O 3.117451 52.455204 30.331621 -0.759277 O 0.575279 51.686681 29.427195 -0.787487 O 0.314698 27.548161 13.753075 -0.782004 O 4.758748 26.789195 14.657502 -0.759507 O 3.108880 26.825829 13.201775 -0.652127 O 2.433872 53.658294 32.730857 -0.653734 O 0.787918 53.133469 31.366631 -0.760840 O 5.234344 52.734474 32.484405 -0.785316 O 2.644229 24.682990 15.246046 -0.783794 O 0.099680 25.845730 15.451117 -0.758030 O 5.438411 24.566717 16.147254 -0.652181 O 0.104341 54.609723 29.125106 -0.652262 O 5.446985 53.690681 30.261732 -0.758263 O 2.904813 54.858199 30.048385 -0.786876 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 6.288948 27.642666 15.442380 1.444905 25.486649 0.35339033E+03 0.79586284E+04 9.887172 8.194262 -0.953856 1.851686 0.999600 17.560373 50.853146 0.381704 0.712519 -0.922315 -0.024576 0.065710 0.000541 0.070158 -0.053932 0.010869 -0.028263 -0.141217 -0.159990 -0.062561 -0.058212 0.120773 13.037691 16.523605 -0.066560 0.627877 9.002024 2.924104 13.587444 -0.000000 2 Mg 6.253725 52.036299 30.949592 1.444571 25.030255 0.34662242E+03 0.77684861E+04 9.757703 8.103264 -0.960186 1.848073 0.999625 17.550244 50.699216 0.384708 0.710386 -0.923016 0.026381 -0.060799 0.023550 0.070335 -0.047125 0.031515 -0.071778 -0.099517 -0.039908 -0.063206 -0.057719 0.120925 12.900403 16.233818 0.276470 0.505327 11.548644 3.672394 10.918749 0.000000 3 Mg 1.629882 26.098719 14.319549 1.445568 25.400984 0.35197273E+03 0.79179034E+04 9.862229 8.175444 -0.950289 1.853244 0.999623 17.531568 50.723998 0.382349 0.712107 -0.922546 -0.024026 -0.033165 -0.056827 0.070046 0.036103 0.040793 0.079606 -0.052940 0.106128 -0.062474 -0.058299 0.120773 13.001224 16.476936 0.574899 -0.256983 9.883145 -3.435944 12.643590 -0.000000 4 Mg 3.924192 53.878100 31.420428 1.445782 24.931762 0.34503640E+03 0.77247152E+04 9.738671 8.089561 -0.952097 1.852295 0.999641 17.510520 50.571149 0.384656 0.711240 -0.922663 0.025428 0.049925 0.040370 0.069057 0.050710 0.024121 0.066173 -0.109810 -0.070623 -0.063369 -0.057482 0.120851 12.871566 16.195309 0.298837 -0.491921 7.880813 -1.559180 14.538576 0.000000 5 Mg 3.959414 25.898292 16.218063 1.446277 25.333783 0.35093437E+03 0.78887217E+04 9.846484 8.164483 -0.951412 1.853569 0.999604 17.508582 50.638934 0.382527 0.712300 -0.922483 -0.024942 -0.032906 0.056186 0.069727 0.017182 -0.051963 -0.051193 -0.003673 0.252416 -0.062523 -0.058165 0.120688 12.977048 16.441796 -0.508317 -0.370143 14.903300 0.520617 7.586047 -0.000000 6 Mg 1.594659 53.364955 29.589964 1.445457 24.977748 0.34576802E+03 0.77447253E+04 9.746404 8.094967 -0.950623 1.852041 0.999633 17.529410 50.627538 0.384776 0.710684 -0.922899 0.024587 0.010862 -0.064179 0.069581 -0.004636 -0.056150 0.005568 0.015391 0.304850 -0.063691 -0.057410 0.121101 12.883444 16.210886 -0.574451 -0.013101 14.237948 -2.105788 8.201498 0.000000 7 H 5.638312 36.806008 16.425433 0.107686 1.709948 0.14238294E+02 0.15566687E+03 2.056753 1.961054 -1.044217 2.303250 0.999576 3.784083 9.923643 0.553115 1.012867 -0.779537 -0.015607 -0.002577 -0.024553 0.029208 -0.002728 0.006001 0.004026 0.003766 0.011105 -0.008743 0.000353 0.008391 2.102715 1.704434 0.042159 0.169233 1.780458 0.388697 2.823253 0.000001 8 H -0.129310 37.693194 17.382736 0.110841 1.692630 0.14633049E+02 0.16234063E+03 2.104679 2.039704 -1.159032 2.264015 0.999008 3.876066 10.503536 0.517825 1.066180 -0.763628 0.015586 0.021687 0.000532 0.026712 0.001494 -0.003914 -0.000748 0.000813 -0.027314 -0.010129 0.003195 0.006934 2.127686 2.738889 0.329084 -0.120498 1.843154 -0.064782 1.801016 0.000000 9 H 5.966635 36.305074 18.116117 0.106123 1.565118 0.13274916E+02 0.14715360E+03 2.152578 2.057700 -1.483557 2.121044 0.995033 4.391786 12.846958 0.461959 1.196089 -0.724730 -0.004135 -0.017909 0.021278 0.028117 -0.007622 -0.004060 -0.004659 -0.013781 -0.008014 -0.012298 0.000175 0.012123 2.164051 1.852455 -0.131881 0.093296 2.484930 -0.517196 2.154768 0.000000 10 H 3.878792 37.607183 17.977717 0.072626 1.704934 0.14892190E+02 0.16714545E+03 2.165734 2.097029 -1.023899 2.317037 0.997681 4.106800 11.460902 0.492820 1.107342 -0.750985 -0.024593 -0.026080 0.005858 0.036322 0.005491 -0.005034 0.011920 0.009034 -0.013437 -0.017610 0.008134 0.009475 2.198838 2.801221 0.467658 -0.079464 1.956405 -0.040420 1.838889 0.000000 11 H 4.733009 38.949112 17.168929 0.068101 1.884642 0.16128500E+02 0.18180771E+03 2.198329 2.090041 -0.945521 2.339979 0.998746 3.956230 10.514838 0.534984 1.015656 -0.779456 0.011220 0.027229 -0.022483 0.037051 -0.002162 -0.005556 -0.000541 -0.013400 0.007057 -0.010612 0.004671 0.005941 2.229135 1.782217 -0.151317 0.107440 2.382554 -0.674605 2.522634 0.000002 12 H 4.442492 39.598971 19.436662 0.069681 1.933056 0.17575653E+02 0.20359156E+03 2.279948 2.222657 -1.024067 2.304434 0.998571 4.118083 11.305748 0.501641 1.054058 -0.767824 -0.029453 0.018265 0.002250 0.034730 -0.007277 0.001307 -0.003518 0.000078 -0.004640 -0.007028 -0.002123 0.009151 2.290813 2.308610 -0.594900 -0.172703 2.502983 0.158200 2.060847 0.000001 13 H 6.154559 39.239796 19.250443 0.076580 1.844127 0.16777080E+02 0.19247089E+03 2.235243 2.194553 -0.953311 2.349841 0.998417 4.009195 11.023903 0.495964 1.076483 -0.762302 0.032820 0.004782 -0.000450 0.033170 0.006191 0.002605 -0.003360 0.011322 0.013256 -0.011661 0.004773 0.006888 2.245614 2.811416 0.426126 -0.084339 2.028887 -0.000170 1.896538 0.000000 14 H 6.007028 37.193853 20.504318 0.082120 1.310199 0.10795062E+02 0.11505345E+03 2.013304 1.935992 -1.309583 2.206241 0.992287 4.396719 13.132646 0.441386 1.302007 -0.700772 0.036139 -0.010939 0.006069 0.038243 -0.006867 -0.003017 -0.002428 0.008916 0.003769 -0.009967 0.002031 0.007935 2.115655 2.637634 -0.624918 -0.075353 1.998138 0.135491 1.711194 0.000000 15 H 4.259040 37.075986 20.281774 0.074695 1.355407 0.11585649E+02 0.12544014E+03 2.035968 1.987834 -1.317801 2.188093 0.994113 4.517558 13.515431 0.442302 1.279002 -0.705252 -0.028736 -0.015049 -0.004502 0.032749 0.008806 0.000790 -0.000939 -0.002236 -0.006712 -0.008013 -0.001985 0.009999 2.100313 2.445594 0.502657 0.030906 2.021139 0.197552 1.834205 0.000000 16 H 4.045538 39.219886 21.663013 0.068959 1.887475 0.17921946E+02 0.21142537E+03 2.341144 2.319780 -1.270833 2.195892 0.996902 4.450133 12.879578 0.461099 1.126004 -0.745225 -0.031027 0.015529 -0.005323 0.035102 -0.010382 0.001233 -0.000452 0.007230 -0.006788 -0.009878 -0.002358 0.012236 2.375827 2.663544 -0.513071 -0.166340 2.297186 0.179241 2.166751 0.000000 17 H 5.762427 39.106002 22.028554 0.081526 1.759126 0.15933736E+02 0.18254018E+03 2.262713 2.215500 -0.944220 2.365660 0.997363 4.084240 11.651754 0.462816 1.155200 -0.740410 0.036077 0.011706 0.008840 0.038945 0.008494 0.002109 0.002504 0.011430 0.002837 -0.010842 0.000125 0.010716 2.329575 2.819412 0.512862 0.261631 2.087728 0.310541 2.081586 0.000000 18 H 5.497977 37.326055 23.508650 0.084609 1.488378 0.12298431E+02 0.13407452E+03 2.116202 2.007896 -1.067463 2.303617 0.996537 4.275568 12.501755 0.457031 1.229317 -0.718039 0.031800 -0.004074 0.019328 0.037436 -0.001854 0.004785 -0.006013 0.012871 0.017326 -0.011427 0.000148 0.011280 2.248446 3.093693 -0.262457 0.474246 1.747778 0.089716 1.903866 0.000000 19 H 4.224445 36.563903 22.592269 0.091850 1.672867 0.14905982E+02 0.16978326E+03 2.254415 2.188719 -1.222677 2.232554 0.997696 4.351960 12.828351 0.446191 1.205176 -0.724672 -0.009494 -0.034317 -0.013616 0.038121 0.003184 -0.006612 0.003710 -0.028678 -0.003499 -0.017195 0.001351 0.015844 2.375171 2.344887 0.305748 0.095830 2.668398 0.592645 2.112229 0.000000 20 H 0.805060 34.369033 25.750175 0.119681 1.688780 0.14104494E+02 0.15416227E+03 2.055875 1.966250 -1.157984 2.263160 0.999206 3.763515 9.935952 0.545173 1.027901 -0.775049 -0.006787 -0.024963 0.002025 0.025948 0.003030 -0.000622 -0.003089 -0.012212 0.006233 -0.007857 0.000276 0.007580 2.060400 1.718319 0.290129 -0.060512 2.592745 -0.235166 1.870137 -0.000001 21 H 2.133523 35.542126 25.816846 0.132276 1.605079 0.13766367E+02 0.15049850E+03 2.046458 1.993096 -1.173975 2.272644 0.999197 3.701557 9.975929 0.517756 1.082102 -0.760367 0.029164 0.004207 0.001653 0.029512 0.001143 0.001211 0.002755 0.021846 0.002418 -0.011956 0.001186 0.010770 2.084680 2.579790 0.197711 0.431886 1.769305 0.115860 1.904946 -0.000000 22 H 0.447034 36.116328 25.876160 0.121377 1.688140 0.14343953E+02 0.15952020E+03 2.152686 2.056250 -1.216607 2.234942 0.999247 3.995063 11.104943 0.498247 1.105387 -0.751173 -0.020049 0.019217 0.003720 0.028020 -0.008585 -0.000658 0.004324 0.008068 0.003414 -0.010983 0.001064 0.009919 2.234524 2.107458 -0.464078 -0.344173 2.527007 0.518408 2.069108 -0.000000 23 H 1.103477 34.704317 19.087214 0.129426 1.673511 0.14437448E+02 0.16196247E+03 2.203195 2.115159 -1.325766 2.198765 0.998478 4.049414 11.569300 0.469846 1.162055 -0.736614 -0.009889 -0.025496 -0.013349 0.030431 0.003940 0.004101 0.008841 -0.014544 0.035472 -0.014340 -0.003508 0.017847 2.310220 2.277006 0.323405 0.158987 2.615604 0.570561 2.038052 -0.000000 24 H 1.046940 36.505766 19.193888 0.123071 1.527158 0.12963563E+02 0.14263868E+03 2.114131 2.031699 -1.357916 2.178000 0.998105 4.220945 12.241504 0.466195 1.194059 -0.726123 -0.012045 0.024825 -0.002546 0.027710 -0.009229 0.000690 0.000860 -0.020949 -0.001229 -0.013823 -0.000364 0.014187 2.143948 2.332800 -0.507746 0.275029 2.239267 -0.268394 1.859777 0.000000 25 H 2.563466 35.630526 19.427926 0.121612 1.383388 0.10823038E+02 0.11456231E+03 2.028602 1.890779 -1.321621 2.199769 0.997927 4.165727 12.099436 0.467143 1.238692 -0.714911 0.025724 -0.005778 0.002980 0.026533 -0.003258 0.001376 -0.001747 0.018205 0.005699 -0.010793 0.001689 0.009104 2.167335 3.158864 -0.029536 -0.307773 1.704048 0.140693 1.639092 0.000000 26 H 0.940849 31.678009 23.124258 0.123128 1.675017 0.14271768E+02 0.15705302E+03 2.075647 2.001397 -1.132220 2.274348 0.999396 3.814899 10.233421 0.528832 1.052495 -0.767528 -0.014516 0.002581 0.024986 0.029012 -0.000715 -0.003819 0.000012 0.014461 0.025542 -0.011524 0.001058 0.010467 2.093084 1.714302 -0.098167 -0.220052 1.891244 0.240950 2.673705 -0.000000 27 H 1.457656 30.509695 21.871303 0.122422 1.824026 0.15459508E+02 0.17395495E+03 2.225790 2.107294 -1.253895 2.228167 0.998435 3.884984 10.617137 0.505335 1.077174 -0.761350 0.002392 -0.027926 -0.008457 0.029277 -0.005506 0.006158 0.002045 -0.009606 -0.017081 -0.011570 0.001380 0.010190 2.311016 2.015692 -0.387571 -0.061748 3.029976 0.279681 1.887379 0.000000 28 H 2.135481 32.166996 21.876361 0.129806 1.667287 0.14464074E+02 0.16208179E+03 2.189270 2.110451 -1.286203 2.220797 0.998443 3.998571 11.359444 0.473338 1.154759 -0.738932 0.021470 0.019026 -0.010934 0.030700 0.007939 0.000717 -0.009656 0.014182 -0.012092 -0.015867 0.002418 0.013450 2.266466 2.847237 0.411029 -0.154819 2.166661 0.104449 1.785501 -0.000000 29 H 4.321029 34.489290 18.145544 0.120085 1.540156 0.12587616E+02 0.13651851E+03 2.077131 1.966040 -1.223695 2.242706 0.998388 4.008784 11.279203 0.490440 1.151523 -0.737935 0.005740 0.026190 -0.004677 0.027216 -0.001242 0.006077 -0.007341 -0.013746 -0.008545 -0.011181 -0.001616 0.012797 2.117882 1.810106 0.126261 -0.001135 2.899909 -0.028309 1.643630 -0.000000 30 H 4.338501 32.864640 17.394231 0.129986 1.726501 0.14959332E+02 0.16676260E+03 2.140130 2.069758 -1.172085 2.264800 0.999035 3.794772 10.284809 0.511636 1.073886 -0.762782 0.011841 -0.017439 -0.021445 0.030070 -0.005664 -0.000181 0.006732 0.002893 0.018038 -0.010625 0.000625 0.009999 2.212592 1.761642 -0.078856 -0.078102 2.256664 0.669478 2.619470 0.000000 31 H 3.154491 33.266024 18.685349 0.128579 1.482415 0.12298960E+02 0.13321184E+03 2.062489 1.972938 -1.221696 2.245737 0.998330 4.007557 11.434373 0.476477 1.186834 -0.729111 -0.024821 -0.003620 0.018166 0.030971 0.001277 -0.004036 -0.002039 0.024867 0.012828 -0.014819 0.002342 0.012477 2.158303 2.946225 0.001376 -0.313381 1.921441 0.086209 1.607243 -0.000000 32 H 1.189507 46.638322 26.587011 0.106445 1.923177 0.16878331E+02 0.19551808E+03 2.368646 2.258566 -1.442310 2.156557 0.995958 4.047814 11.487270 0.466532 1.133359 -0.746417 0.030404 0.014943 -0.024382 0.041739 0.011209 -0.013526 0.000994 0.001157 0.009242 -0.018252 0.000928 0.017324 2.415427 2.739099 0.433115 -0.413279 2.345342 0.109196 2.161841 0.000000 33 H 4.483860 45.065438 29.407883 0.105749 1.822628 0.15887009E+02 0.18220324E+03 2.324950 2.220317 -1.368143 2.192690 0.995576 4.075837 11.703625 0.458958 1.163641 -0.737718 -0.032237 -0.013713 0.020968 0.040828 0.013927 -0.011629 0.003398 0.010531 -0.002501 -0.019636 0.000885 0.018751 2.390633 2.693880 0.255656 -0.396706 2.454751 0.073314 2.023267 0.000000 34 H 5.011221 39.649144 24.545499 0.105514 1.568739 0.12806335E+02 0.14159453E+03 2.232146 2.086332 -1.452091 2.164958 0.993135 4.217300 12.581418 0.434621 1.274598 -0.708744 0.037338 0.013250 -0.005327 0.039976 0.006572 -0.005693 0.008173 0.013110 -0.029079 -0.017235 0.002869 0.014366 2.412048 3.358847 0.314439 0.035002 1.984508 0.332627 1.892789 0.000000 35 H 2.194886 37.462239 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5.891057 55.845995 42.817488 0.089484 1.484563 0.13055258E+02 0.14514672E+03 2.142500 2.095758 -1.337532 2.185835 0.994814 4.466979 13.394349 0.436673 1.261618 -0.710053 0.010778 0.003653 -0.034802 0.036616 -0.004888 0.000193 0.003276 -0.006585 0.050650 -0.014430 -0.002939 0.017369 2.242671 2.156557 -0.042831 -0.233645 1.785716 0.059162 2.785741 0.000000 127 H 4.619900 55.335505 43.909513 0.083823 1.585591 0.13494952E+02 0.15076180E+03 2.213707 2.108657 -1.252597 2.217883 0.995149 4.435467 13.182630 0.443726 1.235582 -0.716231 -0.030434 -0.019371 0.008514 0.037067 0.010684 -0.000626 -0.002631 -0.004504 -0.028840 -0.010180 -0.005778 0.015958 2.360382 3.200337 0.523255 0.085938 1.895104 -0.021854 1.985706 0.000000 128 H 4.293534 57.702396 43.474542 0.071965 1.642793 0.13614980E+02 0.15209522E+03 2.244997 2.098562 -1.357324 2.172410 0.994077 4.469655 13.186076 0.452012 1.212992 -0.721173 -0.020788 0.007507 -0.028480 0.036050 -0.002899 0.007418 0.002112 -0.002717 -0.018203 -0.011268 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0.17501653E+05 10.985546 7.953340 0.054004 2.021430 0.998524 30.841335 82.709849 0.695800 0.345411 -1.153260 -0.018549 0.095525 0.100687 0.140025 -0.078649 -0.013886 0.046882 -0.059964 0.018148 -0.089953 -0.013625 0.103578 15.805233 13.406270 -4.218249 -4.033400 19.530190 9.775588 14.479237 0.000000 398 O 2.429214 27.004753 15.871374 -0.757589 53.114297 0.74385827E+03 0.19415239E+05 11.226177 8.390697 -0.111103 1.973228 0.998148 30.653498 84.259376 0.661175 0.354925 -1.140996 -0.041021 0.081715 0.009954 0.091974 0.015096 -0.068856 -0.044182 -0.090441 0.017272 -0.096343 0.003122 0.093220 15.248557 15.250707 -2.721874 -0.674840 17.729437 7.634732 12.765527 0.000000 399 O 0.779345 28.247132 16.630963 -0.652157 41.802940 0.53912512E+03 0.12940679E+05 9.590563 7.104543 0.443272 2.186955 0.997228 28.066680 73.189656 0.726816 0.351086 -1.147888 0.061892 -0.011148 0.052399 0.081857 -0.008180 -0.036442 -0.053732 0.037941 -0.038304 -0.076528 0.018982 0.057547 13.119403 22.838289 0.003839 2.927791 8.193000 2.707587 8.326919 0.000000 400 O 4.763406 51.011337 30.104020 -0.653698 43.998578 0.56911690E+03 0.13836398E+05 9.922293 7.309317 0.360959 2.159607 0.996664 28.201544 73.833004 0.715651 0.352033 -1.147972 -0.061198 -0.008988 -0.049127 0.078990 -0.020352 -0.030978 -0.038548 0.077975 0.089929 -0.078253 0.017654 0.060599 13.706800 23.636097 0.837755 2.659660 10.841144 2.140014 6.643159 0.000000 401 O 3.117451 52.455204 30.331621 -0.759277 53.273611 0.74376170E+03 0.19409247E+05 11.246207 8.388743 -0.118051 1.971111 0.998156 30.657506 84.222568 0.661515 0.354806 -1.141259 0.039261 -0.079568 0.020673 0.091104 -0.014138 -0.067772 -0.042998 -0.050833 0.135658 -0.095125 0.002454 0.092671 15.358939 15.349590 -2.955999 0.364388 22.431407 3.995408 8.295819 0.000000 402 O 0.575279 51.686681 29.427195 -0.787487 51.384077 0.69106734E+03 0.17631799E+05 10.930927 7.966202 0.046149 2.016818 0.998632 30.923302 82.857606 0.697134 0.344361 -1.154646 0.016920 -0.125749 -0.059286 0.140050 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408 O 5.234344 52.734474 32.484405 -0.785316 51.298767 0.68983579E+03 0.17592150E+05 10.918863 7.958963 0.055053 2.019559 0.998614 30.897402 82.763017 0.697484 0.344349 -1.154681 0.018343 0.012177 0.141367 0.143072 0.051009 0.063293 0.022224 -0.009950 0.178331 -0.089636 -0.016424 0.106061 15.670347 13.098306 0.692959 5.361151 7.997992 4.587323 25.914742 0.000000 409 O 2.644229 24.682990 15.246046 -0.783794 51.642354 0.68793333E+03 0.17539009E+05 10.993712 7.957904 0.058570 2.022316 0.998548 30.874062 82.804947 0.695929 0.345209 -1.153468 -0.016884 -0.134049 0.032274 0.138910 0.051098 -0.061249 -0.031867 -0.083810 -0.052166 -0.089695 -0.012832 0.102527 15.819582 13.414111 5.600353 -1.636603 24.234099 -7.085392 9.810537 -0.000000 410 O 0.099680 25.845730 15.451117 -0.758030 53.146243 0.74433359E+03 0.19431795E+05 11.231216 8.393938 -0.117104 1.971279 0.998089 30.667084 84.320565 0.660945 0.354973 -1.140896 -0.040696 -0.048790 0.064960 0.090865 0.052156 0.047185 0.005805 -0.023006 0.214940 -0.096202 0.003141 0.093062 15.255090 15.258816 1.948123 -2.022170 20.626203 -5.968845 9.880251 0.000000 411 O 5.438411 24.566717 16.147254 -0.652181 41.818853 0.53945244E+03 0.12950988E+05 9.593595 7.107913 0.440436 2.185870 0.997164 28.072521 73.220808 0.726430 0.351206 -1.147747 0.060782 -0.039067 -0.036640 0.081013 0.036669 0.011904 0.026763 0.084145 0.104523 -0.077252 0.018449 0.058804 13.121082 22.837970 -2.530569 -1.462456 10.641489 -1.297627 5.883787 0.000000 412 O 0.104341 54.609723 29.125106 -0.652262 43.979272 0.56884856E+03 0.13828195E+05 9.919074 7.307376 0.365321 2.160832 0.996724 28.198351 73.819304 0.715780 0.352012 -1.147993 -0.064786 0.047522 0.017585 0.082248 0.038646 -0.003186 0.055879 0.050062 -0.000066 -0.079990 0.018692 0.061298 13.701825 23.626756 -2.721322 -0.603504 9.543343 -2.886720 7.935377 0.000000 413 O 5.446985 53.690681 30.261732 -0.758263 53.215718 0.74270663E+03 0.19373936E+05 11.236280 8.381294 -0.115176 1.972244 0.998092 30.640119 84.145142 0.662017 0.354680 -1.141413 0.039943 0.021601 -0.079404 0.091472 0.065497 0.022461 0.039525 -0.047620 0.154314 -0.095548 0.002378 0.093170 15.345036 15.329003 1.159911 -2.737989 15.280674 -8.114084 15.425430 0.000000 414 O 2.904813 54.858199 30.048385 -0.786876 51.331440 0.69044097E+03 0.17611277E+05 10.922387 7.961760 0.054239 2.019349 0.998553 30.913321 82.811780 0.697459 0.344289 -1.154742 0.017513 0.115147 -0.079450 0.140988 0.028917 -0.075639 -0.046983 -0.054321 0.044336 -0.089638 -0.015513 0.105152 15.674789 13.105598 4.301529 -3.284825 17.467265 -10.052687 16.451504 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000002 The total net atomic charge of the unit cell is -0.000006 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= 1766622 The rms potential error without charges in kcal/mol is= 1.83797 The rms potential error with partial charges in kcal/mol is= 0.54237 The RRMSE value at monopole order= 0.29509 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.53884 The RRMSE value at monopole order with cloud penetration is= 0.29317 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.19378 The RRMSE value at dipole order= 0.10543 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.18698 The RRMSE value at dipole order with cloud penetration= 0.10173 ****************************************************** 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.