168 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.420900 0.000000 0.000000 }, { 0.000000 12.447100 0.000000 }, { 0.000000 0.000000 15.115500 }] Mo 11.351833 7.503610 0.917360 0.407690 Mo 5.141383 4.943490 6.640390 0.407696 Mo 1.069067 1.280060 14.198140 0.407696 Mo 7.279517 11.167040 8.475110 0.407686 Mo 1.069067 4.943490 14.198140 0.407691 Mo 7.279517 7.503610 8.475110 0.407686 Mo 11.351833 11.167040 0.917360 0.407685 Mo 5.141383 1.280060 6.640390 0.407697 H 11.840844 7.359970 12.440057 0.084484 H 3.670376 7.363704 8.624904 0.091004 H 1.721537 8.551158 10.706309 0.126863 H 1.454487 11.392831 8.537234 0.114075 H 1.288047 10.598706 7.170793 0.121998 H 11.588700 11.390341 7.890291 0.062550 H 12.018463 11.396565 10.242263 0.111792 H 10.669553 10.607419 9.950534 0.113171 H 5.630394 5.087130 10.233194 0.084485 H 9.880826 5.083396 14.048346 0.091004 H 7.931987 3.895942 11.966941 0.126864 H 7.664937 1.054269 14.136016 0.114076 H 7.498497 1.848394 0.386957 0.121998 H 5.378250 1.056759 14.782959 0.062550 H 5.808013 1.050535 12.430987 0.111792 H 4.459103 1.839681 12.722716 0.113171 H 0.580056 1.136420 2.675444 0.084485 H 8.750524 1.140154 6.490596 0.091004 H 10.699363 2.327608 4.409191 0.126864 H 10.966413 5.169281 6.578266 0.114076 H 11.132853 4.375156 7.944707 0.121998 H 0.832200 5.166791 7.225209 0.062550 H 0.402437 5.173015 4.873237 0.111792 H 1.751347 4.383869 5.164966 0.113171 H 6.790506 11.310680 4.882307 0.084484 H 2.540074 11.306946 1.067154 0.091004 H 4.488913 10.119492 3.148559 0.126863 H 4.755963 7.277819 0.979484 0.114076 H 4.922403 8.071944 14.728543 0.121998 H 7.042650 7.280309 0.332541 0.062550 H 6.612887 7.274085 2.684513 0.111792 H 7.961797 8.063231 2.392784 0.113171 H 0.580056 5.087130 2.675444 0.084485 H 8.750524 5.083396 6.490596 0.091004 H 10.699363 3.895942 4.409191 0.126863 H 10.966413 1.054269 6.578266 0.114076 H 11.132853 1.848394 7.944707 0.121997 H 0.832200 1.056759 7.225209 0.062550 H 0.402437 1.050535 4.873237 0.111792 H 1.751347 1.839681 5.164966 0.113171 H 6.790506 7.359970 4.882307 0.084485 H 2.540074 7.363704 1.067154 0.091004 H 4.488913 8.551158 3.148559 0.126863 H 4.755963 11.392831 0.979484 0.114076 H 4.922403 10.598706 14.728543 0.121997 H 7.042650 11.390341 0.332541 0.062550 H 6.612887 11.396565 2.684513 0.111792 H 7.961797 10.607419 2.392784 0.113171 H 11.840844 11.310680 12.440057 0.084484 H 3.670376 11.306946 8.624904 0.091004 H 1.721537 10.119492 10.706309 0.126863 H 1.454487 7.277819 8.537234 0.114076 H 1.288047 8.071944 7.170793 0.121996 H 11.588700 7.280309 7.890291 0.062550 H 12.018463 7.274085 10.242263 0.111792 H 10.669553 8.063231 9.950534 0.113171 H 5.630394 1.136420 10.233194 0.084485 H 9.880826 1.140154 14.048346 0.091004 H 7.931987 2.327608 11.966941 0.126863 H 7.664937 5.169281 14.136016 0.114076 H 7.498497 4.375156 0.386957 0.121997 H 5.378250 5.166791 14.782959 0.062550 H 5.808013 5.173015 12.430987 0.111792 H 4.459103 4.383869 12.722716 0.113171 H 11.555163 9.335325 6.708259 0.112522 H 10.396293 9.335325 7.793552 0.116731 H 5.344713 3.111775 0.849491 0.112521 H 4.185843 3.111775 14.879698 0.116730 H 0.865737 3.111775 8.407241 0.112521 H 2.024607 3.111775 7.321948 0.116730 H 7.076187 9.335325 14.266009 0.112522 H 8.235057 9.335325 0.235802 0.116731 C 11.788552 8.255290 12.723472 0.072866 C 3.957796 8.258900 8.616440 0.064028 C 1.070309 10.589993 8.126395 -0.327000 C 11.973251 10.583769 8.315792 0.073256 C 11.640619 10.596216 9.820994 -0.319221 C 5.578102 4.191810 9.949778 0.072866 C 10.168246 4.188200 14.056810 0.064028 C 7.280759 1.857107 14.546855 -0.327000 C 5.762801 1.863331 14.357458 0.073256 C 5.430169 1.850884 12.852256 -0.319221 C 0.632348 2.031740 2.392028 0.072866 C 8.463104 2.035350 6.499060 0.064028 C 11.350591 4.366443 6.989105 -0.327000 C 0.447649 4.360219 6.799708 0.073256 C 0.780281 4.372666 5.294506 -0.319221 C 6.842798 10.415360 5.165722 0.072866 C 2.252654 10.411750 1.058690 0.064028 C 5.140141 8.080657 0.568645 -0.327000 C 6.658099 8.086881 0.758042 0.073256 C 6.990731 8.074434 2.263244 -0.319221 C 0.632348 4.191810 2.392028 0.072864 C 8.463104 4.188200 6.499060 0.064024 C 11.350591 1.857107 6.989105 -0.327000 C 0.447649 1.863331 6.799708 0.073256 C 0.780281 1.850884 5.294506 -0.319221 C 6.842798 8.255290 5.165722 0.072864 C 2.252654 8.258900 1.058690 0.064024 C 5.140141 10.589993 0.568645 -0.327000 C 6.658099 10.583769 0.758042 0.073256 C 6.990731 10.596216 2.263244 -0.319221 C 11.788552 10.415360 12.723472 0.072864 C 3.957796 10.411750 8.616440 0.064024 C 1.070309 8.080657 8.126395 -0.327000 C 11.973251 8.086881 8.315792 0.073256 C 11.640619 8.074434 9.820994 -0.319221 C 5.578102 2.031740 9.949778 0.072864 C 10.168246 2.035350 14.056810 0.064024 C 7.280759 4.366443 14.546855 -0.327000 C 5.762801 4.360219 14.357458 0.073256 C 5.430169 4.372666 12.852256 -0.319221 C 12.240797 9.335325 10.456449 0.276684 C 1.340215 9.335325 10.286098 -0.370044 C 1.658190 9.335325 8.785129 0.273947 C 11.367608 9.335325 7.669605 -0.271381 C 6.030347 3.111775 12.216801 0.276684 C 7.550665 3.111775 12.387152 -0.370044 C 7.868640 3.111775 13.888121 0.273947 C 5.157158 3.111775 15.003645 -0.271381 C 0.180103 3.111775 4.659051 0.276684 C 11.080685 3.111775 4.829402 -0.370044 C 10.762710 3.111775 6.330371 0.273947 C 1.053292 3.111775 7.445895 -0.271381 C 6.390553 9.335325 2.898699 0.276684 C 4.870235 9.335325 2.728348 -0.370044 C 4.552260 9.335325 1.227379 0.273947 C 7.263742 9.335325 0.111855 -0.271381 N 11.568578 8.641524 13.960071 -0.110710 N 5.210071 8.646627 8.577744 -0.103719 N 5.358128 3.805576 8.713179 -0.110710 N 11.420521 3.800473 14.095506 -0.103719 N 0.852322 2.417974 1.155429 -0.110710 N 7.210829 2.423077 6.537756 -0.103720 N 7.062772 10.029126 6.402321 -0.110710 N 1.000379 10.024023 1.019994 -0.103719 N 0.852322 3.805576 1.155429 -0.110690 N 7.210829 3.800473 6.537756 -0.103692 N 7.062772 8.641524 6.402321 -0.110689 N 1.000379 8.646627 1.019994 -0.103691 N 11.568578 10.029126 13.960071 -0.110689 N 5.210071 10.024023 8.577744 -0.103691 N 5.358128 2.417974 8.713179 -0.110690 N 11.420521 2.423077 14.095506 -0.103692 N 11.930274 9.335325 11.916304 -0.024491 N 3.142488 9.335325 8.641531 -0.023646 N 5.719824 3.111775 10.756946 -0.024491 N 9.352938 3.111775 14.031719 -0.023646 N 0.490626 3.111775 3.199196 -0.024491 N 9.278412 3.111775 6.473969 -0.023646 N 6.701076 9.335325 4.358554 -0.024491 N 3.067962 9.335325 1.083781 -0.023646 O 10.896110 9.335325 1.330466 -0.633795 O 4.685660 3.111775 6.227284 -0.633800 O 1.524790 3.111775 13.785034 -0.633798 O 7.735240 9.335325 8.888216 -0.633795 O 0.000000 6.223550 0.000000 -0.622822 O 6.210450 6.223550 7.557750 -0.622822 O 0.000000 0.000000 0.000000 -0.622822 O 6.210450 0.000000 7.557750 -0.622822 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 Mo 11.351833 7.503610 0.917360 0.407690 563.043110 0.16641391E+05 0.90772752E+06 51.549228 40.865472 0.456920 1.608228 0.998932 140.249585 489.270276 0.298391 0.376318 -1.170149 0.413573 0.377975 -0.411065 0.694897 -0.812179 0.190548 0.716947 -0.661414 -1.287136 -1.160566 -0.088445 1.249012 59.723997 46.718423 -3.825253 -5.544703 93.874679 -0.133247 38.578889 3.629969 2 Mo 5.141383 4.943490 6.640390 0.407696 563.042116 0.16641349E+05 0.90772493E+06 51.549284 40.865512 0.456907 1.608225 0.998932 140.249173 489.269273 0.298390 0.376319 -1.170147 0.413576 -0.377975 0.411070 0.694901 0.812182 -0.190558 0.716950 -0.661411 -1.287141 -1.160577 -0.088436 1.249013 59.724068 46.718444 3.825273 5.544698 93.874842 -0.133241 38.578918 3.629954 3 Mo 1.069067 1.280060 14.198140 0.407696 563.042420 0.16641356E+05 0.90772542E+06 51.549293 40.865514 0.456909 1.608226 0.998932 140.249242 489.269518 0.298390 0.376319 -1.170147 -0.413575 0.377976 0.411069 0.694902 0.812184 0.190555 -0.716952 -0.661412 -1.287142 -1.160577 -0.088439 1.249016 59.724084 46.718450 3.825268 -5.544700 93.874874 0.133243 38.578927 3.629953 4 Mo 7.279517 11.167040 8.475110 0.407686 563.043447 0.16641413E+05 0.90772875E+06 51.549168 40.865432 0.456928 1.608230 0.998932 140.249813 489.270695 0.298392 0.376317 -1.170150 -0.413571 -0.377973 -0.411063 0.694894 -0.812173 -0.190546 -0.716942 -0.661413 -1.287132 -1.160558 -0.088447 1.249005 59.723914 46.718371 -3.825250 5.544700 93.874515 0.133246 38.578855 3.629983 5 Mo 1.069067 4.943490 14.198140 0.407691 563.043439 0.16641395E+05 0.90772791E+06 51.549280 40.865501 0.456916 1.608227 0.998932 140.249590 489.270530 0.298390 0.376318 -1.170148 -0.413579 -0.377977 0.411067 0.694904 -0.812180 0.190556 0.716948 -0.661409 -1.287140 -1.160574 -0.088437 1.249011 59.724071 46.718562 -3.825241 -5.544684 93.874809 -0.133221 38.578840 3.629973 6 Mo 7.279517 7.503610 8.475110 0.407686 563.043766 0.16641420E+05 0.90772923E+06 51.549171 40.865429 0.456931 1.608230 0.998932 140.249918 489.271056 0.298392 0.376316 -1.170150 -0.413574 0.377974 -0.411062 0.694896 0.812174 -0.190546 0.716943 -0.661413 -1.287139 -1.160559 -0.088448 1.249006 59.723923 46.718497 3.825225 5.544685 93.874493 -0.133223 38.578780 3.629986 7 Mo 11.351833 11.167040 0.917360 0.407685 563.044646 0.16641448E+05 0.90773114E+06 51.549204 40.865447 0.456933 1.608230 0.998932 140.250120 489.271811 0.298392 0.376316 -1.170151 0.413577 -0.377976 -0.411064 0.694899 0.812174 0.190546 -0.716942 -0.661413 -1.287135 -1.160558 -0.088448 1.249006 59.723972 46.718524 3.825234 -5.544687 93.874597 0.133218 38.578793 3.629993 8 Mo 5.141383 1.280060 6.640390 0.407697 563.041898 0.16641337E+05 0.90772415E+06 51.549283 40.865507 0.456906 1.608225 0.998932 140.249117 489.269112 0.298390 0.376320 -1.170147 0.413579 0.377976 0.411068 0.694903 -0.812184 -0.190561 -0.716952 -0.661409 -1.287145 -1.160581 -0.088433 1.249014 59.724071 46.718564 -3.825241 5.544681 93.874812 0.133223 38.578838 3.629953 9 H 11.840844 7.359970 12.440057 0.084484 1.641199 0.13443973E+02 0.15349019E+03 2.438049 2.247416 -1.800059 1.994771 0.989646 4.890139 15.821783 0.380787 1.408868 -0.677578 -0.019677 -0.037256 -0.004854 0.042412 0.037212 0.001305 -0.011700 -0.049730 0.086690 -0.059711 0.020169 0.039542 2.486124 1.740727 0.035877 -0.034971 3.382275 0.228513 2.335371 0.020880 10 H 3.670376 7.363704 8.624904 0.091004 1.629729 0.13104797E+02 0.14817052E+03 2.408222 2.206584 -1.765149 2.020139 0.990146 4.665917 14.860498 0.388806 1.393291 -0.681732 -0.003494 -0.039918 0.015995 0.043145 -0.010997 -0.008181 -0.025395 0.011287 -0.110169 -0.049363 0.017712 0.031651 2.469632 2.286233 0.273406 -0.025590 3.409990 -0.006756 1.712673 0.017957 11 H 1.721537 8.551158 10.706309 0.126863 1.344047 0.12092487E+02 0.13370348E+03 2.143136 2.140432 -1.401993 2.217599 0.990371 4.165437 13.023195 0.389907 1.420753 -0.679940 0.005185 -0.007314 0.000308 0.008971 0.007867 -0.008043 0.023559 0.033639 -0.001652 -0.035752 0.015419 0.020334 2.117294 2.009327 -0.310952 0.098803 2.265437 -0.349795 2.077116 0.007171 12 H 1.454487 11.392831 8.537234 0.114075 1.251845 0.10598314E+02 0.11304530E+03 2.018306 1.982522 -1.193677 2.301960 0.993142 4.023480 12.235845 0.412914 1.390691 -0.685621 0.000768 0.015933 0.015844 0.022483 -0.006505 0.010516 0.005468 -0.002729 -0.024577 -0.017444 0.006122 0.011322 2.022213 1.976630 0.247958 0.120203 2.375592 0.119454 1.714418 0.003374 13 H 1.288047 10.598706 7.170793 0.121998 1.319043 0.11399357E+02 0.12305721E+03 2.053231 2.029372 -1.117196 2.344638 0.994372 3.880929 11.634672 0.418799 1.354797 -0.694421 -0.007303 -0.006489 -0.022108 0.024170 -0.016103 0.011406 0.005851 -0.008090 0.023741 -0.025349 0.010431 0.014918 2.044644 1.792994 0.004263 -0.225711 1.785665 -0.166358 2.555273 0.004152 14 H 11.588700 11.390341 7.890291 0.062550 1.217749 0.92547686E+01 0.94828269E+02 1.921491 1.802553 -0.989642 2.376705 0.993896 3.998964 11.677626 0.454038 1.316563 -0.699451 -0.008425 0.031131 -0.019598 0.037739 0.006871 0.002999 -0.006370 -0.035368 0.027649 -0.024103 0.005929 0.018175 2.006916 1.704075 -0.381254 0.214086 2.540701 -0.576896 1.775973 0.005896 15 H 12.018463 11.396565 10.242263 0.111792 1.327681 0.11527823E+02 0.12580564E+03 2.115951 2.081664 -1.167038 2.312817 0.993394 4.142282 12.819890 0.398151 1.409630 -0.682034 0.006950 0.012903 0.000720 0.014674 -0.006704 -0.011467 -0.012205 -0.012678 0.027786 -0.021868 0.002494 0.019374 2.107988 1.800395 0.221837 0.098738 2.359760 0.291157 2.163808 0.005898 16 H 10.669553 10.607419 9.950534 0.113171 1.526837 0.13592522E+02 0.15544386E+03 2.338282 2.266002 -1.751926 2.030269 0.987931 4.721894 15.235866 0.378077 1.416615 -0.677387 -0.010604 -0.021279 0.000028 0.023774 0.041406 -0.001846 0.001062 -0.000683 0.045963 -0.049134 0.015371 0.033763 2.359114 3.194443 -0.127188 -0.092312 1.862437 0.008687 2.020461 0.016434 17 H 5.630394 5.087130 10.233194 0.084485 1.641191 0.13443890E+02 0.15348899E+03 2.438041 2.247409 -1.800054 1.994774 0.989646 4.890122 15.821712 0.380788 1.408869 -0.677578 -0.019676 0.037256 0.004854 0.042412 -0.037212 -0.001305 -0.011699 -0.049729 0.086688 -0.059710 0.020169 0.039541 2.486116 1.740723 -0.035877 0.034971 3.382260 0.228513 2.335364 0.020880 18 H 9.880826 5.083396 14.048346 0.091004 1.629722 0.13104731E+02 0.14816957E+03 2.408215 2.206578 -1.765146 2.020141 0.990146 4.665903 14.860439 0.388806 1.393291 -0.681732 -0.003494 0.039918 -0.015995 0.043145 0.010997 0.008181 -0.025395 0.011287 -0.110167 -0.049362 0.017712 0.031650 2.469625 2.286227 -0.273405 0.025590 3.409980 -0.006756 1.712669 0.017957 19 H 7.931987 3.895942 11.966941 0.126864 1.344035 0.12092346E+02 0.13370149E+03 2.143121 2.140418 -1.401981 2.217605 0.990371 4.165410 13.023074 0.389909 1.420750 -0.679940 0.005185 0.007315 -0.000309 0.008971 -0.007866 0.008042 0.023558 0.033638 -0.001652 -0.035751 0.015418 0.020333 2.117279 2.009315 0.310949 -0.098802 2.265421 -0.349792 2.077102 0.007171 20 H 7.664937 1.054269 14.136016 0.114076 1.251838 0.10598231E+02 0.11304414E+03 2.018296 1.982512 -1.193667 2.301964 0.993142 4.023460 12.235752 0.412916 1.390688 -0.685622 0.000768 -0.015933 -0.015844 0.022483 0.006504 -0.010516 0.005468 -0.002730 -0.024576 -0.017444 0.006123 0.011322 2.022202 1.976619 -0.247957 -0.120202 2.375578 0.119453 1.714409 0.003374 21 H 7.498497 1.848394 0.386957 0.121998 1.319032 0.11399229E+02 0.12305546E+03 2.053219 2.029360 -1.117184 2.344644 0.994372 3.880907 11.634580 0.418800 1.354796 -0.694422 -0.007302 0.006488 0.022108 0.024170 0.016103 -0.011405 0.005851 -0.008090 0.023741 -0.025348 0.010431 0.014918 2.044631 1.792984 -0.004263 0.225709 1.785654 -0.166356 2.555255 0.004152 22 H 5.378250 1.056759 14.782959 0.062550 1.217754 0.92548186E+01 0.94828940E+02 1.921499 1.802559 -0.989651 2.376701 0.993896 3.998979 11.677692 0.454036 1.316565 -0.699450 -0.008425 -0.031131 0.019598 0.037739 -0.006872 -0.002999 -0.006370 -0.035368 0.027650 -0.024104 0.005929 0.018175 2.006924 1.704081 0.381257 -0.214087 2.540713 -0.576900 1.775980 0.005896 23 H 5.808013 1.050535 12.430987 0.111792 1.327672 0.11527712E+02 0.12580411E+03 2.115941 2.081654 -1.167028 2.312823 0.993394 4.142262 12.819806 0.398152 1.409630 -0.682034 0.006951 -0.012904 -0.000720 0.014674 0.006703 0.011466 -0.012204 -0.012679 0.027785 -0.021867 0.002493 0.019374 2.107977 1.800388 -0.221836 -0.098738 2.359747 0.291155 2.163797 0.005898 24 H 4.459103 1.839681 12.722716 0.113171 1.526854 0.13592711E+02 0.15544659E+03 2.338299 2.266018 -1.751936 2.030264 0.987931 4.721928 15.236011 0.378076 1.416615 -0.677387 -0.010603 0.021279 -0.000027 0.023775 -0.041407 0.001845 0.001062 -0.000683 0.045965 -0.049135 0.015371 0.033764 2.359130 3.194467 0.127191 0.092313 1.862449 0.008687 2.020475 0.016435 25 H 0.580056 1.136420 2.675444 0.084485 1.641193 0.13443906E+02 0.15348923E+03 2.438043 2.247410 -1.800055 1.994774 0.989646 4.890126 15.821730 0.380788 1.408869 -0.677578 0.019676 -0.037256 0.004854 0.042412 -0.037212 0.001304 0.011700 -0.049730 0.086689 -0.059710 0.020169 0.039541 2.486118 1.740724 -0.035877 -0.034971 3.382263 -0.228513 2.335366 0.020880 26 H 8.750524 1.140154 6.490596 0.091004 1.629718 0.13104688E+02 0.14816894E+03 2.408211 2.206574 -1.765143 2.020143 0.990146 4.665894 14.860399 0.388807 1.393290 -0.681733 0.003494 -0.039918 -0.015995 0.043145 0.010997 -0.008181 0.025395 0.011286 -0.110166 -0.049362 0.017712 0.031650 2.469621 2.286223 -0.273405 -0.025590 3.409973 0.006756 1.712666 0.017956 27 H 10.699363 2.327608 4.409191 0.126864 1.344035 0.12092345E+02 0.13370147E+03 2.143121 2.140418 -1.401981 2.217605 0.990371 4.165410 13.023075 0.389908 1.420750 -0.679940 -0.005185 -0.007315 -0.000309 0.008971 -0.007866 -0.008042 -0.023558 0.033638 -0.001652 -0.035751 0.015418 0.020333 2.117279 2.009314 0.310949 0.098802 2.265422 0.349792 2.077102 0.007170 28 H 10.966413 5.169281 6.578266 0.114076 1.251839 0.10598241E+02 0.11304429E+03 2.018298 1.982514 -1.193668 2.301964 0.993142 4.023463 12.235769 0.412916 1.390689 -0.685621 -0.000768 0.015933 -0.015844 0.022483 0.006504 0.010516 -0.005468 -0.002729 -0.024576 -0.017444 0.006122 0.011322 2.022204 1.976621 -0.247957 0.120202 2.375580 -0.119454 1.714410 0.003374 29 H 11.132853 4.375156 7.944707 0.121998 1.319032 0.11399230E+02 0.12305546E+03 2.053218 2.029359 -1.117184 2.344644 0.994372 3.880907 11.634577 0.418800 1.354795 -0.694422 0.007302 -0.006488 0.022108 0.024170 0.016103 0.011405 -0.005851 -0.008090 0.023741 -0.025348 0.010431 0.014918 2.044631 1.792984 -0.004263 -0.225709 1.785654 0.166356 2.555254 0.004152 30 H 0.832200 5.166791 7.225209 0.062550 1.217753 0.92548129E+01 0.94828870E+02 1.921498 1.802559 -0.989651 2.376701 0.993896 3.998978 11.677690 0.454036 1.316566 -0.699450 0.008425 0.031131 0.019598 0.037739 -0.006872 0.002999 0.006370 -0.035368 0.027650 -0.024104 0.005929 0.018175 2.006924 1.704080 0.381257 0.214087 2.540712 0.576900 1.775980 0.005896 31 H 0.402437 5.173015 4.873237 0.111792 1.327678 0.11527785E+02 0.12580512E+03 2.115948 2.081661 -1.167034 2.312819 0.993394 4.142276 12.819868 0.398151 1.409631 -0.682034 -0.006950 0.012903 -0.000720 0.014674 0.006703 -0.011466 0.012205 -0.012678 0.027786 -0.021868 0.002493 0.019374 2.107985 1.800394 -0.221837 0.098738 2.359757 -0.291157 2.163805 0.005898 32 H 1.751347 4.383869 5.164966 0.113171 1.526854 0.13592717E+02 0.15544669E+03 2.338300 2.266019 -1.751937 2.030263 0.987931 4.721930 15.236022 0.378076 1.416615 -0.677387 0.010603 -0.021279 -0.000027 0.023775 -0.041407 -0.001845 -0.001062 -0.000683 0.045965 -0.049135 0.015371 0.033764 2.359131 3.194469 0.127190 -0.092313 1.862450 -0.008687 2.020475 0.016435 33 H 6.790506 11.310680 4.882307 0.084484 1.641203 0.13444015E+02 0.15349079E+03 2.438053 2.247419 -1.800061 1.994770 0.989646 4.890147 15.821816 0.380787 1.408868 -0.677578 0.019677 0.037256 -0.004854 0.042412 0.037213 -0.001305 0.011700 -0.049730 0.086691 -0.059711 0.020169 0.039542 2.486128 1.740730 0.035877 0.034971 3.382280 -0.228513 2.335375 0.020880 34 H 2.540074 11.306946 1.067154 0.091004 1.629730 0.13104812E+02 0.14817074E+03 2.408224 2.206585 -1.765150 2.020139 0.990146 4.665921 14.860517 0.388806 1.393291 -0.681732 0.003494 0.039918 0.015995 0.043145 -0.010997 0.008181 0.025395 0.011287 -0.110169 -0.049363 0.017712 0.031651 2.469634 2.286235 0.273406 0.025590 3.409993 0.006756 1.712674 0.017957 35 H 4.488913 10.119492 3.148559 0.126863 1.344053 0.12092557E+02 0.13370448E+03 2.143143 2.140439 -1.401998 2.217596 0.990371 4.165450 13.023254 0.389906 1.420754 -0.679940 -0.005184 0.007314 0.000308 0.008970 0.007867 0.008043 -0.023559 0.033640 -0.001652 -0.035753 0.015419 0.020334 2.117301 2.009334 -0.310953 -0.098803 2.265445 0.349797 2.077123 0.007171 36 H 4.755963 7.277819 0.979484 0.114076 1.251844 0.10598296E+02 0.11304506E+03 2.018304 1.982520 -1.193675 2.301961 0.993142 4.023476 12.235828 0.412914 1.390691 -0.685621 -0.000768 -0.015933 0.015844 0.022483 -0.006505 -0.010516 -0.005468 -0.002729 -0.024577 -0.017444 0.006122 0.011322 2.022211 1.976628 0.247958 -0.120203 2.375589 -0.119454 1.714416 0.003374 37 H 4.922403 8.071944 14.728543 0.121998 1.319039 0.11399307E+02 0.12305651E+03 2.053226 2.029366 -1.117191 2.344640 0.994372 3.880920 11.634631 0.418800 1.354796 -0.694422 0.007302 0.006488 -0.022108 0.024170 -0.016103 -0.011405 -0.005851 -0.008090 0.023742 -0.025349 0.010431 0.014918 2.044638 1.792990 0.004263 0.225710 1.785660 0.166357 2.555265 0.004152 38 H 7.042650 7.280309 0.332541 0.062550 1.217751 0.92547937E+01 0.94828602E+02 1.921495 1.802556 -0.989647 2.376703 0.993896 3.998971 11.677656 0.454037 1.316564 -0.699450 0.008425 -0.031131 -0.019598 0.037739 0.006872 -0.002999 0.006370 -0.035368 0.027650 -0.024104 0.005929 0.018175 2.006920 1.704078 -0.381256 -0.214087 2.540706 0.576898 1.775977 0.005896 39 H 6.612887 7.274085 2.684513 0.111792 1.327683 0.11527840E+02 0.12580588E+03 2.115953 2.081666 -1.167039 2.312817 0.993394 4.142286 12.819909 0.398151 1.409631 -0.682034 -0.006950 -0.012903 0.000720 0.014674 -0.006704 0.011467 0.012205 -0.012678 0.027786 -0.021868 0.002494 0.019374 2.107990 1.800397 0.221837 -0.098738 2.359763 -0.291158 2.163810 0.005898 40 H 7.961797 8.063231 2.392784 0.113171 1.526844 0.13592597E+02 0.15544494E+03 2.338289 2.266008 -1.751930 2.030267 0.987931 4.721908 15.235925 0.378077 1.416615 -0.677387 0.010603 0.021279 0.000028 0.023775 0.041407 0.001846 -0.001062 -0.000683 0.045964 -0.049134 0.015371 0.033763 2.359120 3.194453 -0.127189 0.092312 1.862442 -0.008687 2.020466 0.016434 41 H 0.580056 5.087130 2.675444 0.084485 1.641199 0.13443979E+02 0.15349029E+03 2.438050 2.247417 -1.800060 1.994771 0.989646 4.890141 15.821796 0.380787 1.408869 -0.677578 0.019676 0.037256 0.004854 0.042412 0.037212 0.001305 -0.011700 -0.049730 0.086690 -0.059711 0.020169 0.039542 2.486125 1.740728 0.035877 -0.034971 3.382274 0.228513 2.335373 0.020880 42 H 8.750524 5.083396 6.490596 0.091004 1.629720 0.13104717E+02 0.14816939E+03 2.408214 2.206578 -1.765147 2.020141 0.990146 4.665902 14.860437 0.388806 1.393292 -0.681732 0.003494 0.039918 -0.015995 0.043145 -0.010997 -0.008181 -0.025395 0.011286 -0.110167 -0.049362 0.017712 0.031650 2.469624 2.286227 0.273404 -0.025590 3.409977 -0.006756 1.712669 0.017956 43 H 10.699363 3.895942 4.409191 0.126863 1.344043 0.12092443E+02 0.13370286E+03 2.143131 2.140427 -1.401989 2.217601 0.990371 4.165428 13.023151 0.389907 1.420751 -0.679940 -0.005185 0.007315 -0.000309 0.008971 0.007867 -0.008043 0.023558 0.033639 -0.001652 -0.035752 0.015419 0.020333 2.117289 2.009324 -0.310951 0.098803 2.265431 -0.349794 2.077111 0.007170 44 H 10.966413 1.054269 6.578266 0.114076 1.251838 0.10598233E+02 0.11304417E+03 2.018296 1.982513 -1.193667 2.301964 0.993142 4.023460 12.235755 0.412916 1.390688 -0.685622 -0.000768 -0.015933 -0.015844 0.022483 -0.006504 0.010516 0.005468 -0.002730 -0.024576 -0.017444 0.006123 0.011322 2.022203 1.976620 0.247957 0.120202 2.375579 0.119454 1.714410 0.003374 45 H 11.132853 1.848394 7.944707 0.121997 1.319035 0.11399263E+02 0.12305591E+03 2.053222 2.029363 -1.117186 2.344643 0.994372 3.880912 11.634598 0.418800 1.354796 -0.694422 0.007302 0.006488 0.022108 0.024170 -0.016103 0.011405 0.005851 -0.008090 0.023741 -0.025348 0.010431 0.014918 2.044634 1.792987 0.004263 -0.225710 1.785657 -0.166356 2.555259 0.004152 46 H 0.832200 1.056759 7.225209 0.062550 1.217755 0.92548257E+01 0.94829033E+02 1.921500 1.802560 -0.989652 2.376700 0.993896 3.998981 11.677700 0.454036 1.316565 -0.699450 0.008425 -0.031131 0.019598 0.037739 0.006872 0.002999 -0.006370 -0.035368 0.027650 -0.024104 0.005929 0.018175 2.006925 1.704081 -0.381257 0.214087 2.540714 -0.576901 1.775981 0.005896 47 H 0.402437 1.050535 4.873237 0.111792 1.327672 0.11527720E+02 0.12580421E+03 2.115941 2.081655 -1.167028 2.312822 0.993394 4.142264 12.819813 0.398152 1.409630 -0.682034 -0.006951 -0.012904 -0.000720 0.014674 -0.006703 -0.011466 -0.012204 -0.012679 0.027785 -0.021867 0.002493 0.019374 2.107978 1.800388 0.221836 0.098738 2.359748 0.291155 2.163797 0.005898 48 H 1.751347 1.839681 5.164966 0.113171 1.526857 0.13592744E+02 0.15544706E+03 2.338301 2.266020 -1.751938 2.030263 0.987931 4.721934 15.236036 0.378076 1.416615 -0.677387 0.010603 0.021279 -0.000027 0.023775 0.041407 -0.001845 0.001062 -0.000683 0.045965 -0.049135 0.015371 0.033764 2.359133 3.194472 -0.127191 -0.092313 1.862451 0.008687 2.020477 0.016435 49 H 6.790506 7.359970 4.882307 0.084485 1.641206 0.13444043E+02 0.15349120E+03 2.438055 2.247421 -1.800063 1.994769 0.989646 4.890153 15.821843 0.380787 1.408868 -0.677578 0.019677 -0.037256 -0.004854 0.042412 -0.037213 -0.001305 -0.011700 -0.049730 0.086691 -0.059711 0.020169 0.039542 2.486131 1.740731 -0.035877 0.034971 3.382283 0.228512 2.335378 0.020881 50 H 2.540074 7.363704 1.067154 0.091004 1.629728 0.13104795E+02 0.14817050E+03 2.408222 2.206584 -1.765151 2.020139 0.990146 4.665919 14.860510 0.388806 1.393292 -0.681732 0.003494 -0.039918 0.015995 0.043145 0.010997 0.008181 -0.025395 0.011287 -0.110169 -0.049363 0.017712 0.031651 2.469632 2.286234 -0.273405 0.025590 3.409989 -0.006756 1.712673 0.017957 51 H 4.488913 8.551158 3.148559 0.126863 1.344052 0.12092551E+02 0.13370439E+03 2.143142 2.140438 -1.401998 2.217597 0.990371 4.165449 13.023249 0.389906 1.420753 -0.679940 -0.005184 -0.007314 0.000308 0.008971 -0.007867 0.008043 0.023559 0.033640 -0.001652 -0.035753 0.015419 0.020334 2.117300 2.009334 0.310953 -0.098803 2.265445 -0.349797 2.077122 0.007171 52 H 4.755963 11.392831 0.979484 0.114076 1.251846 0.10598322E+02 0.11304541E+03 2.018307 1.982523 -1.193677 2.301960 0.993142 4.023481 12.235851 0.412914 1.390691 -0.685621 -0.000768 0.015933 0.015844 0.022483 0.006505 -0.010516 0.005468 -0.002729 -0.024577 -0.017444 0.006122 0.011322 2.022214 1.976630 -0.247959 -0.120203 2.375593 0.119454 1.714418 0.003374 53 H 4.922403 10.598706 14.728543 0.121997 1.319045 0.11399370E+02 0.12305739E+03 2.053233 2.029373 -1.117197 2.344638 0.994372 3.880930 11.634675 0.418798 1.354797 -0.694421 0.007303 -0.006489 -0.022108 0.024170 0.016103 -0.011406 0.005851 -0.008091 0.023742 -0.025349 0.010431 0.014918 2.044645 1.792995 -0.004263 0.225712 1.785665 -0.166358 2.555275 0.004152 54 H 7.042650 11.390341 0.332541 0.062550 1.217749 0.92547705E+01 0.94828301E+02 1.921492 1.802553 -0.989643 2.376705 0.993896 3.998965 11.677633 0.454038 1.316564 -0.699450 0.008425 0.031131 -0.019598 0.037739 -0.006871 -0.002999 -0.006370 -0.035368 0.027650 -0.024103 0.005929 0.018175 2.006917 1.704076 0.381255 -0.214086 2.540702 -0.576897 1.775974 0.005896 55 H 6.612887 11.396565 2.684513 0.111792 1.327683 0.11527839E+02 0.12580585E+03 2.115952 2.081665 -1.167039 2.312816 0.993394 4.142285 12.819901 0.398151 1.409630 -0.682034 -0.006950 0.012903 0.000720 0.014674 0.006704 0.011467 -0.012205 -0.012678 0.027786 -0.021868 0.002494 0.019374 2.107989 1.800396 -0.221837 -0.098738 2.359761 0.291158 2.163809 0.005898 56 H 7.961797 10.607419 2.392784 0.113171 1.526840 0.13592545E+02 0.15544419E+03 2.338284 2.266004 -1.751927 2.030269 0.987931 4.721898 15.235880 0.378077 1.416615 -0.677387 0.010604 -0.021279 0.000028 0.023774 -0.041406 0.001846 0.001062 -0.000683 0.045963 -0.049134 0.015371 0.033763 2.359115 3.194445 0.127188 0.092312 1.862438 0.008687 2.020462 0.016434 57 H 11.840844 11.310680 12.440057 0.084484 1.641207 0.13444052E+02 0.15349133E+03 2.438056 2.247422 -1.800064 1.994768 0.989646 4.890154 15.821844 0.380787 1.408868 -0.677579 -0.019677 0.037256 -0.004854 0.042412 -0.037213 0.001305 0.011700 -0.049730 0.086691 -0.059711 0.020169 0.039542 2.486131 1.740732 -0.035877 -0.034971 3.382284 -0.228512 2.335378 0.020881 58 H 3.670376 11.306946 8.624904 0.091004 1.629730 0.13104818E+02 0.14817083E+03 2.408224 2.206586 -1.765152 2.020138 0.990146 4.665923 14.860527 0.388805 1.393292 -0.681732 -0.003494 0.039918 0.015995 0.043145 0.010997 -0.008181 0.025395 0.011287 -0.110169 -0.049363 0.017712 0.031651 2.469635 2.286237 -0.273405 -0.025590 3.409993 0.006756 1.712675 0.017957 59 H 1.721537 10.119492 10.706309 0.126863 1.344053 0.12092555E+02 0.13370444E+03 2.143142 2.140438 -1.401998 2.217597 0.990371 4.165449 13.023244 0.389906 1.420752 -0.679940 0.005184 0.007314 0.000308 0.008971 -0.007867 -0.008043 -0.023559 0.033640 -0.001652 -0.035753 0.015419 0.020334 2.117300 2.009333 0.310953 0.098803 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7.915956 7.251309 -0.439316 1.840338 0.995499 32.404749 99.710641 0.599417 0.419756 -1.045769 0.041484 0.051762 0.054761 0.086018 -0.041031 0.017180 -0.001579 -0.050539 0.087282 -0.064911 0.022735 0.042176 8.341210 7.544919 0.843592 0.325921 7.274198 -0.628969 10.204513 0.014093 91 C 0.632348 2.031740 2.392028 0.072866 28.140796 0.35125796E+03 0.79739978E+04 8.467996 6.518864 -0.148738 1.962923 0.997544 27.954356 83.837059 0.594713 0.453679 -1.022746 0.009851 0.040015 -0.001694 0.041245 -0.051128 0.023198 0.030489 -0.030078 0.041767 -0.075575 0.024761 0.050814 9.527343 4.359800 -0.315778 -1.047266 11.142726 0.445408 13.079502 0.033157 92 C 8.463104 2.035350 6.499060 0.064028 28.401116 0.34936998E+03 0.79131823E+04 8.482832 6.473461 -0.068252 1.986488 0.997847 27.936530 83.437802 0.601204 0.449799 -1.025887 -0.004352 0.038018 -0.004160 0.038492 0.032551 -0.029399 0.035056 -0.006751 -0.051308 -0.066259 0.023595 0.042664 9.574816 12.927067 0.288934 -1.172359 11.467350 -0.116602 4.330032 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9.539234 7.469422 -0.312116 1.940188 0.997940 27.694590 79.282165 0.603595 0.419419 -1.068349 -0.066650 -0.114768 -0.021538 0.134453 -0.065205 -0.018521 -0.016084 -0.080913 -0.082799 -0.075105 -0.015653 0.090758 11.045287 16.233132 0.721777 -1.962109 11.277350 -0.076591 5.625378 0.031051 151 N 5.358128 2.417974 8.713179 -0.110690 35.406427 0.50113976E+03 0.12102417E+05 9.308808 7.414534 -0.263238 1.952553 0.998222 27.581015 78.117054 0.616528 0.411377 -1.076750 0.036767 0.113698 0.062237 0.134731 -0.029621 -0.019396 -0.060706 -0.087465 -0.073442 -0.078456 -0.012582 0.091038 10.679070 5.487472 0.071387 0.750325 10.912553 0.720487 15.637186 0.030921 152 N 11.420521 2.423077 14.095506 -0.103692 36.128416 0.49883520E+03 0.12068953E+05 9.539236 7.469424 -0.312119 1.940188 0.997940 27.694575 79.282144 0.603594 0.419419 -1.068349 -0.066649 0.114768 0.021538 0.134453 0.065205 0.018521 -0.016084 -0.080913 -0.082798 -0.075105 -0.015653 0.090758 11.045290 16.233132 -0.721779 1.962108 11.277357 -0.076591 5.625380 0.031052 153 N 11.930274 9.335325 11.916304 -0.024491 34.124277 0.36470560E+03 0.80778916E+04 8.923206 6.157735 0.205421 2.155510 0.998528 23.790337 63.064225 0.709283 0.389880 -1.098995 0.001645 0.000000 0.001113 0.001986 -0.000000 -0.017273 -0.000000 -0.071933 0.115174 -0.058249 0.016771 0.041479 11.421266 4.950400 0.000002 -2.956336 8.112680 -0.000008 21.200719 0.011711 154 N 3.142488 9.335325 8.641531 -0.023646 34.005347 0.36232220E+03 0.80141154E+04 8.900937 6.137732 0.174696 2.143304 0.998636 23.828955 63.178886 0.710221 0.389899 -1.098685 0.002010 0.000000 0.010111 0.010309 -0.000000 -0.009554 -0.000000 0.023624 -0.179047 -0.060575 0.018029 0.042546 11.295834 20.918569 -0.000012 -2.362584 8.270720 0.000002 4.698212 0.011715 155 N 5.719824 3.111775 10.756946 -0.024491 34.124236 0.36470529E+03 0.80778816E+04 8.923194 6.157729 0.205424 2.155511 0.998528 23.790322 63.064139 0.709284 0.389879 -1.098995 0.001645 -0.000000 -0.001113 0.001986 -0.000000 0.017273 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63.178729 0.710222 0.389898 -1.098686 -0.002010 0.000000 -0.010111 0.010309 0.000000 -0.009554 0.000000 0.023623 -0.179047 -0.060575 0.018030 0.042545 11.295812 20.918531 0.000011 -2.362576 8.270700 -0.000001 4.698203 0.011715 159 N 6.701076 9.335325 4.358554 -0.024491 34.124281 0.36470566E+03 0.80778937E+04 8.923208 6.157736 0.205420 2.155510 0.998528 23.790340 63.064246 0.709283 0.389880 -1.098995 -0.001645 -0.000000 0.001113 0.001986 0.000000 0.017273 0.000000 -0.071933 0.115175 -0.058249 0.016770 0.041479 11.421268 4.950401 0.000001 2.956336 8.112683 0.000008 21.200721 0.011711 160 N 3.067962 9.335325 1.083781 -0.023646 34.005344 0.36232214E+03 0.80141138E+04 8.900936 6.137731 0.174696 2.143304 0.998636 23.828953 63.178877 0.710221 0.389899 -1.098685 -0.002010 -0.000000 0.010111 0.010309 -0.000000 0.009554 0.000000 0.023623 -0.179047 -0.060575 0.018030 0.042546 11.295834 20.918570 -0.000011 2.362585 8.270719 -0.000002 4.698212 0.011715 161 O 10.896110 9.335325 1.330466 -0.633795 61.118225 0.10931007E+04 0.31941908E+05 12.922396 10.784658 -0.801791 1.724994 0.995961 34.955795 107.369688 0.525317 0.399010 -1.089724 0.025705 0.000000 -0.035287 0.043657 0.000001 0.004941 0.000000 0.183720 0.015580 -0.094457 0.004904 0.089553 14.497490 16.173239 0.000011 -2.839897 16.061583 0.000005 11.257649 -0.038533 162 O 4.685660 3.111775 6.227284 -0.633800 61.118344 0.10931032E+04 0.31942001E+05 12.922415 10.784674 -0.801790 1.724994 0.995961 34.955818 107.369836 0.525316 0.399010 -1.089724 0.025705 -0.000000 0.035289 0.043658 -0.000000 -0.004942 0.000000 0.183723 0.015575 -0.094457 0.004902 0.089555 14.497513 16.173261 -0.000008 2.839900 16.061616 0.000007 11.257663 -0.038535 163 O 1.524790 3.111775 13.785034 -0.633798 61.118320 0.10931026E+04 0.31941980E+05 12.922412 10.784671 -0.801791 1.724994 0.995961 34.955813 107.369808 0.525317 0.399010 -1.089724 -0.025705 0.000000 0.035288 0.043658 -0.000000 0.004942 -0.000000 0.183722 0.015576 -0.094457 0.004902 0.089554 14.497510 16.173256 -0.000009 -2.839899 16.061611 -0.000006 11.257662 -0.038535 164 O 7.735240 9.335325 8.888216 -0.633795 61.118171 0.10930997E+04 0.31941869E+05 12.922386 10.784652 -0.801790 1.724994 0.995961 34.955782 107.369616 0.525317 0.399010 -1.089725 -0.025705 0.000000 -0.035287 0.043657 0.000000 -0.004941 -0.000000 0.183719 0.015582 -0.094457 0.004905 0.089552 14.497478 16.173223 0.000009 2.839894 16.061569 -0.000006 11.257642 -0.038533 165 O 0.000000 6.223550 0.000000 -0.622822 58.649064 0.10285631E+04 0.29505322E+05 12.324376 10.360129 -0.778372 1.744786 0.995126 33.735340 101.573577 0.545640 0.391319 -1.098636 -0.000000 -0.000000 -0.000000 0.000001 0.018484 0.126188 -0.017506 -0.104865 -0.030568 -0.159294 0.060475 0.098819 13.873338 9.688147 -1.169582 0.340605 22.506087 0.586882 9.425779 -0.072137 166 O 6.210450 6.223550 7.557750 -0.622822 58.649028 0.10285624E+04 0.29505296E+05 12.324370 10.360125 -0.778372 1.744787 0.995126 33.735327 101.573519 0.545640 0.391319 -1.098636 -0.000000 -0.000000 0.000001 0.000001 -0.018484 -0.126187 -0.017506 -0.104865 -0.030568 -0.159293 0.060475 0.098819 13.873330 9.688143 1.169582 -0.340604 22.506072 0.586883 9.425775 -0.072138 167 O 0.000000 0.000000 0.000000 -0.622822 58.649113 0.10285641E+04 0.29505357E+05 12.324383 10.360134 -0.778372 1.744786 0.995126 33.735358 101.573650 0.545640 0.391319 -1.098636 0.000000 -0.000000 0.000001 0.000001 -0.018484 0.126188 0.017506 -0.104865 -0.030568 -0.159294 0.060475 0.098819 13.873347 9.688152 1.169583 0.340605 22.506105 -0.586883 9.425784 -0.072137 168 O 6.210450 0.000000 7.557750 -0.622822 58.648985 0.10285615E+04 0.29505265E+05 12.324364 10.360120 -0.778372 1.744787 0.995126 33.735311 101.573455 0.545640 0.391319 -1.098636 0.000000 0.000000 -0.000000 0.000001 0.018484 -0.126187 0.017506 -0.104865 -0.030568 -0.159293 0.060475 0.098819 13.873322 9.688139 -1.169582 -0.340604 22.506057 -0.586882 9.425771 -0.072138 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 30.670745 The total net atomic charge of the unit cell is 0.000007 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= 11076 The rms potential error without charges in kcal/mol is= 4.41263 The rms potential error with partial charges in kcal/mol is= 1.97884 The RRMSE value at monopole order= 0.44845 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.93408 The RRMSE value at monopole order with cloud penetration is= 0.43831 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.49957 The RRMSE value at dipole order= 0.33984 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.45469 The RRMSE value at dipole order with cloud penetration= 0.32966 ****************************************************** 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.