136 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.906000 0.000000 0.000000 }, { 0.000000 17.379000 0.000000 }, { 0.000000 0.000000 22.043000 }] In 7.429500 10.161328 7.234072 1.360122 In 2.476500 15.907172 18.255572 1.360123 In 2.476500 7.217672 14.808928 1.360122 In 7.429500 1.471828 3.787428 1.360121 H 5.411648 4.774011 12.136876 0.136083 H 8.229905 3.032636 10.959780 0.138427 H 4.494352 3.915489 1.115376 0.136083 H 1.676095 5.656865 21.981280 0.138428 H 0.458648 12.604989 9.906124 0.136083 H 3.276905 14.346364 11.083220 0.138427 H 9.447352 13.463511 20.927624 0.136083 H 6.629095 11.722135 0.061720 0.138427 H 4.494352 12.604989 9.906124 0.136083 H 1.676095 14.346364 11.083220 0.138427 H 5.411648 13.463511 20.927624 0.136083 H 8.229905 11.722135 0.061720 0.138427 H 9.447352 4.774011 12.136876 0.136083 H 6.629095 3.032636 10.959780 0.138427 H 0.458648 3.915489 1.115376 0.136083 H 3.276905 5.656865 21.981280 0.138427 H 7.429500 6.152166 10.058221 0.121532 H 7.429500 2.453915 8.479942 0.129822 H 7.429500 5.620369 6.022148 0.135690 H 7.429500 7.264422 14.790853 0.125427 H 2.476500 2.537334 21.079721 0.121532 H 2.476500 6.235585 19.501442 0.129821 H 2.476500 3.069131 17.043648 0.135690 H 2.476500 1.425078 3.769353 0.125427 H 2.476500 11.226834 11.984779 0.121531 H 2.476500 14.925085 13.563058 0.129822 H 2.476500 11.758631 16.020852 0.135690 H 2.476500 10.114578 7.252147 0.125427 H 7.429500 14.841666 0.963279 0.121531 H 7.429500 11.143415 2.541558 0.129821 H 7.429500 14.309869 4.999352 0.135689 H 7.429500 15.953922 18.273647 0.125427 C 6.214034 6.098291 13.507950 -0.007678 C 4.924273 6.576214 13.968649 0.549016 C 6.226912 5.112902 12.487359 -0.140063 C 3.691966 2.591209 2.486450 -0.007678 C 4.981727 2.113286 2.947149 0.549015 C 3.679088 3.576598 1.465859 -0.140062 C 1.261034 11.280709 8.535050 -0.007678 C -0.028727 10.802786 8.074351 0.549015 C 1.273912 12.266098 9.555640 -0.140063 C 8.644966 14.787791 19.556550 -0.007678 C 0.028727 15.265714 19.095851 0.549017 C 8.632088 13.802402 20.577140 -0.140063 C 3.691966 11.280709 8.535050 -0.007678 C 4.981727 10.802786 8.074351 0.549015 C 3.679088 12.266098 9.555640 -0.140063 C 6.214034 14.787791 19.556550 -0.007678 C 4.924273 15.265714 19.095851 0.549015 C 6.226912 13.802402 20.577140 -0.140063 C 8.644966 6.098291 13.507950 -0.007678 C 0.028727 6.576214 13.968649 0.549017 C 8.632088 5.112902 12.487359 -0.140063 C 1.261034 2.591209 2.486450 -0.007678 C -0.028727 2.113286 2.947149 0.549014 C 1.273912 3.576598 1.465859 -0.140063 C 7.429500 6.145214 8.006018 0.006661 C 7.429500 4.238738 9.498329 0.162179 C 7.429500 3.950247 7.084620 -0.006138 C 7.429500 7.615478 7.798813 0.553286 C 7.429500 6.550145 13.992896 -0.094452 C 7.429500 5.576921 9.302146 -0.167590 C 7.429500 3.015256 5.896502 0.552542 C 7.429500 3.397595 8.369727 -0.142935 C 7.429500 5.267575 6.903868 -0.102685 C 7.429500 4.655834 12.011231 0.138002 C 7.429500 3.607880 10.869403 -0.299304 C 2.476500 2.544286 19.027518 0.006662 C 2.476500 4.450762 20.519829 0.162179 C 2.476500 4.739253 18.106120 -0.006139 C 2.476500 1.074022 18.820313 0.553284 C 2.476500 2.139355 2.971396 -0.094452 C 2.476500 3.112579 20.323646 -0.167591 C 2.476500 5.674244 16.918002 0.552541 C 2.476500 5.291905 19.391227 -0.142932 C 2.476500 3.421925 17.925368 -0.102683 C 2.476500 4.033666 0.989731 0.138001 C 2.476500 5.081620 21.890903 -0.299305 C 2.476500 11.233786 14.036982 0.006660 C 2.476500 13.140262 12.544671 0.162179 C 2.476500 13.428753 14.958380 -0.006138 C 2.476500 9.763522 14.244187 0.553286 C 2.476500 10.828855 8.050104 -0.094453 C 2.476500 11.802079 12.740854 -0.167590 C 2.476500 14.363744 16.146497 0.552541 C 2.476500 13.981405 13.673273 -0.142935 C 2.476500 12.111425 15.139132 -0.102685 C 2.476500 12.723166 10.031769 0.138001 C 2.476500 13.771120 11.173597 -0.299304 C 7.429500 14.834714 3.015482 0.006661 C 7.429500 12.928238 1.523171 0.162179 C 7.429500 12.639747 3.936880 -0.006139 C 7.429500 16.304978 3.222687 0.553285 C 7.429500 15.239645 19.071604 -0.094453 C 7.429500 14.266421 1.719354 -0.167591 C 7.429500 11.704756 5.124997 0.552543 C 7.429500 12.087095 2.651773 -0.142933 C 7.429500 13.957075 4.117632 -0.102684 C 7.429500 13.345334 21.053269 0.138002 C 7.429500 12.297380 0.152097 -0.299305 O 4.831156 7.281801 14.999600 -0.474921 O 3.856406 6.266867 13.342187 -0.459443 O 5.074844 1.407699 3.978100 -0.474920 O 6.049594 2.422633 2.320687 -0.459443 O 9.784156 10.097199 7.043400 -0.474920 O 8.809406 11.112133 8.700813 -0.459443 O 0.121844 15.971301 18.064900 -0.474922 O 1.096594 14.956367 19.722313 -0.459445 O 5.074844 10.097199 7.043400 -0.474920 O 6.049594 11.112133 8.700813 -0.459443 O 4.831156 15.971301 18.064900 -0.474921 O 3.856406 14.956367 19.722313 -0.459443 O 0.121844 7.281801 14.999600 -0.474922 O 1.096594 6.266867 13.342187 -0.459444 O 9.784156 1.407699 3.978100 -0.474919 O 8.809406 2.422633 2.320687 -0.459442 O 7.429500 1.765706 6.039782 -0.482065 O 7.429500 8.381892 8.779727 -0.491982 O 7.429500 8.062118 6.619513 -0.482959 O 7.429500 3.501868 4.745858 -0.497995 O 2.476500 6.923794 17.061282 -0.482065 O 2.476500 0.307608 19.801227 -0.491981 O 2.476500 0.627382 17.641013 -0.482959 O 2.476500 5.187631 15.767358 -0.497993 O 2.476500 15.613294 16.003218 -0.482064 O 2.476500 8.997108 13.263273 -0.491981 O 2.476500 9.316882 15.423487 -0.482960 O 2.476500 13.877132 17.297142 -0.497993 O 7.429500 10.455206 4.981718 -0.482066 O 7.429500 17.071392 2.241773 -0.491981 O 7.429500 16.751618 4.401987 -0.482958 O 7.429500 12.191368 6.275642 -0.497994 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 In 7.429500 10.161328 7.234072 1.360122 167.726497 0.40186436E+04 0.14890543E+06 20.136871 16.750610 1.299572 2.109935 0.999159 74.137559 192.356550 0.631338 0.261826 -1.322159 0.000002 0.001410 -0.002482 0.002854 -0.000000 -0.000001 0.006055 0.009240 0.029260 -0.011243 -0.000256 0.011499 25.841274 29.793374 -0.000000 0.000000 27.954263 -8.814182 19.776186 0.016415 2 In 2.476500 15.907172 18.255572 1.360123 167.726364 0.40186399E+04 0.14890526E+06 20.136859 16.750601 1.299573 2.109935 0.999159 74.137540 192.356460 0.631338 0.261826 -1.322160 -0.000001 -0.001412 -0.002479 0.002853 0.000000 0.000001 -0.006053 0.009239 0.029262 -0.011242 -0.000257 0.011499 25.841257 29.793370 0.000002 -0.000002 27.954229 8.814169 19.776172 0.016415 3 In 2.476500 7.217672 14.808928 1.360122 167.726553 0.40186454E+04 0.14890551E+06 20.136874 16.750612 1.299579 2.109937 0.999159 74.137585 192.356622 0.631338 0.261826 -1.322160 0.000000 -0.001411 0.002478 0.002851 0.000000 -0.000001 0.006054 0.009240 0.029263 -0.011242 -0.000257 0.011500 25.841278 29.793396 0.000001 0.000001 27.954262 -8.814172 19.776177 0.016416 4 In 7.429500 1.471828 3.787428 1.360121 167.726362 0.40186407E+04 0.14890529E+06 20.136856 16.750601 1.299566 2.109933 0.999159 74.137561 192.356513 0.631339 0.261826 -1.322160 -0.000001 0.001412 0.002481 0.002854 -0.000000 -0.000001 -0.006055 0.009242 0.029259 -0.011244 -0.000256 0.011499 25.841250 29.793346 -0.000001 0.000001 27.954233 8.814173 19.776170 0.016420 5 H 5.411648 4.774011 12.136876 0.136083 1.157553 0.86499330E+01 0.85191791E+02 1.722843 1.646480 -1.043357 2.399183 0.997977 3.228864 8.584037 0.529163 1.175254 -0.736094 -0.034619 -0.013784 -0.015476 0.040348 0.009247 0.006396 0.007817 0.008932 -0.001735 -0.011511 -0.004653 0.016164 1.749368 2.158609 0.177559 0.108894 1.511877 0.173950 1.577618 0.000493 6 H 8.229905 3.032636 10.959780 0.138427 1.114255 0.83734262E+01 0.80938939E+02 1.618546 1.566399 -0.736874 2.528569 0.999599 3.100148 7.887191 0.576659 1.098835 -0.756548 0.025696 -0.012458 0.002489 0.028665 -0.006206 0.002497 0.001048 0.007086 -0.005562 -0.007134 -0.001209 0.008343 1.641990 1.744463 -0.342756 0.100367 1.686761 -0.022798 1.494746 0.000841 7 H 4.494352 3.915489 1.115376 0.136083 1.157550 0.86498983E+01 0.85191355E+02 1.722840 1.646477 -1.043348 2.399187 0.997977 3.228857 8.584011 0.529164 1.175253 -0.736095 0.034619 0.013783 -0.015476 0.040348 0.009247 -0.006395 -0.007817 0.008933 -0.001735 -0.011511 -0.004653 0.016164 1.749364 2.158604 0.177558 -0.108893 1.511874 -0.173950 1.577615 0.000497 8 H 1.676095 5.656865 21.981280 0.138428 1.114251 0.83733812E+01 0.80938351E+02 1.618537 1.566390 -0.736877 2.528567 0.999599 3.100144 7.887159 0.576663 1.098830 -0.756550 -0.025696 0.012458 0.002489 0.028665 -0.006206 -0.002497 -0.001048 0.007086 -0.005562 -0.007134 -0.001210 0.008343 1.641980 1.744452 -0.342753 -0.100366 1.686751 0.022798 1.494738 0.000846 9 H 0.458648 12.604989 9.906124 0.136083 1.157550 0.86499024E+01 0.85191406E+02 1.722840 1.646477 -1.043351 2.399186 0.997977 3.228859 8.584017 0.529164 1.175253 -0.736095 -0.034619 0.013783 0.015476 0.040348 -0.009247 -0.006395 0.007817 0.008933 -0.001735 -0.011511 -0.004653 0.016164 1.749364 2.158603 -0.177558 -0.108894 1.511874 0.173950 1.577615 0.000493 10 H 3.276905 14.346364 11.083220 0.138427 1.114256 0.83734413E+01 0.80939138E+02 1.618549 1.566401 -0.736873 2.528569 0.999599 3.100149 7.887201 0.576658 1.098837 -0.756548 0.025696 0.012458 -0.002489 0.028665 0.006206 -0.002497 0.001048 0.007086 -0.005562 -0.007134 -0.001210 0.008343 1.641993 1.744466 0.342757 -0.100367 1.686764 -0.022798 1.494749 0.000841 11 H 9.447352 13.463511 20.927624 0.136083 1.157554 0.86499384E+01 0.85191845E+02 1.722843 1.646480 -1.043358 2.399183 0.997977 3.228864 8.584033 0.529164 1.175252 -0.736095 0.034619 -0.013784 0.015477 0.040348 -0.009247 0.006396 -0.007817 0.008932 -0.001734 -0.011511 -0.004653 0.016164 1.749368 2.158608 -0.177559 0.108894 1.511877 -0.173951 1.577618 0.000497 12 H 6.629095 11.722135 0.061720 0.138427 1.114251 0.83733832E+01 0.80938375E+02 1.618538 1.566391 -0.736876 2.528568 0.999599 3.100144 7.887159 0.576663 1.098830 -0.756550 -0.025696 -0.012458 -0.002489 0.028665 0.006206 0.002497 -0.001048 0.007086 -0.005562 -0.007134 -0.001210 0.008343 1.641981 1.744452 0.342753 0.100366 1.686752 0.022798 1.494738 0.000846 13 H 4.494352 12.604989 9.906124 0.136083 1.157550 0.86499037E+01 0.85191422E+02 1.722840 1.646477 -1.043351 2.399186 0.997977 3.228859 8.584017 0.529164 1.175253 -0.736095 0.034619 0.013783 0.015476 0.040348 0.009247 0.006395 0.007817 0.008933 -0.001735 -0.011511 -0.004653 0.016164 1.749364 2.158603 0.177558 0.108894 1.511874 0.173950 1.577615 0.000493 14 H 1.676095 14.346364 11.083220 0.138427 1.114258 0.83734518E+01 0.80939263E+02 1.618550 1.566402 -0.736874 2.528569 0.999599 3.100151 7.887207 0.576658 1.098837 -0.756548 -0.025696 0.012458 -0.002489 0.028665 -0.006206 0.002497 0.001048 0.007086 -0.005562 -0.007134 -0.001209 0.008343 1.641994 1.744467 -0.342758 0.100367 1.686765 -0.022798 1.494749 0.000841 15 H 5.411648 13.463511 20.927624 0.136083 1.157552 0.86499239E+01 0.85191669E+02 1.722842 1.646479 -1.043354 2.399184 0.997977 3.228861 8.584024 0.529164 1.175253 -0.736095 -0.034619 -0.013783 0.015476 0.040348 0.009247 -0.006395 -0.007817 0.008933 -0.001735 -0.011511 -0.004653 0.016164 1.749366 2.158606 0.177559 -0.108894 1.511876 -0.173950 1.577617 0.000497 16 H 8.229905 11.722135 0.061720 0.138427 1.114251 0.83733805E+01 0.80938346E+02 1.618538 1.566391 -0.736876 2.528568 0.999599 3.100143 7.887158 0.576663 1.098831 -0.756549 0.025696 -0.012458 -0.002489 0.028665 -0.006206 -0.002497 -0.001048 0.007086 -0.005562 -0.007134 -0.001210 0.008343 1.641981 1.744453 -0.342753 -0.100366 1.686752 0.022798 1.494738 0.000846 17 H 9.447352 4.774011 12.136876 0.136083 1.157554 0.86499363E+01 0.85191829E+02 1.722843 1.646480 -1.043358 2.399183 0.997977 3.228865 8.584039 0.529163 1.175253 -0.736095 0.034619 -0.013784 -0.015476 0.040348 -0.009247 -0.006396 0.007817 0.008932 -0.001734 -0.011511 -0.004653 0.016164 1.749368 2.158609 -0.177559 -0.108894 1.511877 0.173950 1.577618 0.000493 18 H 6.629095 3.032636 10.959780 0.138427 1.114256 0.83734338E+01 0.80939033E+02 1.618547 1.566399 -0.736875 2.528568 0.999599 3.100149 7.887195 0.576659 1.098835 -0.756548 -0.025696 -0.012458 0.002489 0.028665 0.006206 -0.002497 0.001048 0.007086 -0.005562 -0.007134 -0.001209 0.008343 1.641991 1.744463 0.342757 -0.100367 1.686762 -0.022798 1.494747 0.000841 19 H 0.458648 3.915489 1.115376 0.136083 1.157549 0.86498957E+01 0.85191319E+02 1.722839 1.646476 -1.043348 2.399188 0.997977 3.228857 8.584009 0.529164 1.175253 -0.736095 -0.034619 0.013783 -0.015476 0.040348 -0.009247 0.006395 -0.007817 0.008933 -0.001735 -0.011511 -0.004653 0.016164 1.749363 2.158603 -0.177558 0.108893 1.511873 -0.173950 1.577614 0.000497 20 H 3.276905 5.656865 21.981280 0.138427 1.114251 0.83733831E+01 0.80938374E+02 1.618538 1.566391 -0.736878 2.528567 0.999599 3.100144 7.887159 0.576663 1.098830 -0.756550 0.025696 0.012458 0.002489 0.028665 0.006206 0.002497 -0.001048 0.007086 -0.005562 -0.007134 -0.001210 0.008343 1.641981 1.744452 0.342753 0.100366 1.686752 0.022798 1.494738 0.000846 21 H 7.429500 6.152166 10.058221 0.121532 1.155396 0.86778909E+01 0.86847955E+02 1.797462 1.702923 -1.308407 2.252797 0.995799 3.670343 10.337611 0.488375 1.253161 -0.713435 0.000000 0.025895 0.026393 0.036975 0.000000 0.000000 0.010070 -0.010913 0.006526 -0.006857 -0.006544 0.013401 1.855784 1.366799 0.000000 0.000000 1.839718 0.316369 2.360835 0.000214 22 H 7.429500 2.453915 8.479942 0.129822 1.213110 0.89867594E+01 0.89144453E+02 1.760123 1.663317 -1.036826 2.397124 0.997710 3.267550 8.649988 0.534856 1.154459 -0.741162 -0.000000 -0.040751 0.005196 0.041081 0.000000 -0.000000 -0.007527 -0.023536 -0.003332 -0.011213 -0.004482 0.015694 1.801713 1.347704 -0.000000 -0.000000 2.354653 0.044485 1.702783 0.000357 23 H 7.429500 5.620369 6.022148 0.135690 1.171416 0.87591988E+01 0.86844092E+02 1.750309 1.665173 -1.189701 2.328189 0.996030 3.352615 9.046114 0.520409 1.187096 -0.731673 -0.000000 0.015417 -0.040031 0.042898 -0.000000 -0.000000 -0.009452 0.000214 0.034603 -0.010019 -0.005660 0.015679 1.773313 1.349900 -0.000000 0.000000 1.781939 -0.139329 2.188098 0.000611 24 H 7.429500 7.264422 14.790853 0.125427 1.702530 0.14395269E+02 0.15999793E+03 2.171773 2.075121 -1.337071 2.218702 0.993987 3.790637 10.483063 0.491262 1.121756 -0.749521 -0.000000 0.033992 0.040580 0.052936 -0.000000 -0.000000 0.017098 -0.012799 0.017326 -0.012492 -0.009287 0.021779 2.176683 2.090343 -0.000000 -0.000000 2.134896 0.553145 2.304810 0.000810 25 H 2.476500 2.537334 21.079721 0.121532 1.155398 0.86779063E+01 0.86848143E+02 1.797463 1.702924 -1.308409 2.252796 0.995799 3.670345 10.337617 0.488375 1.253160 -0.713436 -0.000000 -0.025895 0.026393 0.036975 0.000000 -0.000000 -0.010070 -0.010913 0.006526 -0.006857 -0.006544 0.013401 1.855785 1.366799 0.000000 0.000000 1.839719 -0.316369 2.360837 0.000216 26 H 2.476500 6.235585 19.501442 0.129821 1.213103 0.89866919E+01 0.89143571E+02 1.760113 1.663308 -1.036817 2.397129 0.997710 3.267540 8.649937 0.534859 1.154455 -0.741163 -0.000000 0.040751 0.005195 0.041081 -0.000000 -0.000000 0.007526 -0.023535 -0.003332 -0.011212 -0.004482 0.015694 1.801702 1.347698 -0.000000 0.000000 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-3.441534 8.080632 3.611177 9.772288 0.012311 38 C 4.924273 6.576214 13.968649 0.549016 25.792039 0.26423598E+03 0.55230770E+04 8.048928 5.722626 -0.024390 2.042918 0.999646 22.478677 62.323314 0.630503 0.464761 -1.028252 -0.037893 0.016924 0.008607 0.042384 0.031505 0.011281 -0.065202 -0.137001 0.013930 -0.086879 -0.023033 0.109912 10.383955 17.335620 -2.925581 -3.342362 6.049107 2.197671 7.767137 -0.005625 39 C 6.226912 5.112902 12.487359 -0.140063 33.331873 0.42912012E+03 0.10048709E+05 9.017804 6.930154 0.120143 2.016341 0.999490 29.128973 83.383890 0.623213 0.419699 -1.062862 -0.010781 0.020090 0.012257 0.025886 0.020789 0.018967 -0.029638 -0.032352 0.054366 -0.049766 0.006973 0.042793 10.499334 12.901656 -1.790136 -3.226944 7.850089 4.170927 10.746259 0.012717 40 C 3.691966 2.591209 2.486450 -0.007678 40.275301 0.41652285E+03 0.96007892E+04 10.120024 6.739917 -0.008042 2.007527 0.999211 26.663682 73.687488 0.649735 0.408980 -1.078734 -0.032747 0.012565 -0.013151 0.037459 0.000430 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19.556550 -0.007678 40.275360 0.41652326E+03 0.96008014E+04 10.120031 6.739918 -0.008044 2.007526 0.999211 26.663709 73.687580 0.649735 0.408979 -1.078734 -0.032747 -0.012565 0.013151 0.037459 -0.000430 0.000075 0.003581 -0.021037 0.046632 -0.018300 0.001822 0.016478 13.582624 22.894953 2.608656 -3.441534 8.080632 -3.611177 9.772287 0.012314 47 C 0.028727 15.265714 19.095851 0.549017 25.792035 0.26423595E+03 0.55230760E+04 8.048926 5.722625 -0.024388 2.042918 0.999646 22.478679 62.323313 0.630503 0.464761 -1.028252 0.037893 0.016924 -0.008608 0.042384 -0.031505 0.011281 0.065202 -0.137001 0.013931 -0.086879 -0.023033 0.109912 10.383951 17.335611 2.925580 -3.342362 6.049105 -2.197670 7.767137 -0.005623 48 C 8.632088 13.802402 20.577140 -0.140063 33.331880 0.42912019E+03 0.10048711E+05 9.017806 6.930155 0.120142 2.016341 0.999490 29.128974 83.383901 0.623213 0.419699 -1.062862 0.010781 0.020090 -0.012257 0.025886 -0.020789 0.018967 0.029638 -0.032352 0.054366 -0.049766 0.006973 0.042793 10.499337 12.901653 1.790136 -3.226944 7.850093 -4.170931 10.746266 0.012723 49 C 3.691966 11.280709 8.535050 -0.007678 40.275304 0.41652269E+03 0.96007851E+04 10.120025 6.739916 -0.008044 2.007526 0.999211 26.663684 73.687505 0.649735 0.408980 -1.078734 -0.032747 0.012565 0.013151 0.037459 0.000430 0.000075 -0.003581 -0.021037 0.046634 -0.018300 0.001822 0.016478 13.582615 22.894935 -2.608656 -3.441533 8.080628 3.611175 9.772282 0.012311 50 C 4.981727 10.802786 8.074351 0.549015 25.791984 0.26423539E+03 0.55230614E+04 8.048918 5.722620 -0.024391 2.042918 0.999646 22.478646 62.323205 0.630503 0.464761 -1.028252 0.037893 -0.016923 -0.008607 0.042384 0.031505 0.011281 -0.065201 -0.137000 0.013931 -0.086879 -0.023032 0.109911 10.383939 17.335587 -2.925576 -3.342357 6.049100 2.197668 7.767129 -0.005626 51 C 3.679088 12.266098 9.555640 -0.140063 33.331842 0.42911970E+03 0.10048697E+05 9.017800 6.930151 0.120145 2.016342 0.999490 29.128948 83.383802 0.623213 0.419699 -1.062862 0.010781 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9.017802 6.930153 0.120145 2.016342 0.999490 29.128965 83.383858 0.623213 0.419699 -1.062862 -0.010781 0.020090 -0.012257 0.025886 0.020788 -0.018967 0.029637 -0.032351 0.054365 -0.049766 0.006973 0.042793 10.499331 12.901647 -1.790134 3.226941 7.850089 -4.170928 10.746259 0.012723 55 C 8.644966 6.098291 13.507950 -0.007678 40.275373 0.41652343E+03 0.96008062E+04 10.120034 6.739921 -0.008045 2.007526 0.999211 26.663708 73.687582 0.649735 0.408979 -1.078734 -0.032747 -0.012565 -0.013151 0.037459 -0.000430 -0.000075 -0.003581 -0.021037 0.046633 -0.018300 0.001822 0.016478 13.582630 22.894967 2.608658 3.441535 8.080633 3.611177 9.772289 0.012312 56 C 0.028727 6.576214 13.968649 0.549017 25.792034 0.26423593E+03 0.55230757E+04 8.048928 5.722626 -0.024389 2.042918 0.999646 22.478678 62.323321 0.630503 0.464761 -1.028252 0.037893 0.016924 0.008608 0.042384 -0.031505 -0.011281 -0.065202 -0.137002 0.013930 -0.086879 -0.023033 0.109913 10.383954 17.335618 2.925581 3.342362 6.049107 2.197671 7.767137 -0.005625 57 C 8.632088 5.112902 12.487359 -0.140063 33.331876 0.42912013E+03 0.10048710E+05 9.017805 6.930154 0.120142 2.016341 0.999490 29.128973 83.383895 0.623213 0.419699 -1.062862 0.010781 0.020090 0.012257 0.025886 -0.020789 -0.018967 -0.029638 -0.032352 0.054366 -0.049766 0.006973 0.042794 10.499336 12.901658 1.790137 3.226945 7.850090 4.170928 10.746261 0.012717 58 C 1.261034 2.591209 2.486450 -0.007678 40.275290 0.41652273E+03 0.96007857E+04 10.120022 6.739916 -0.008041 2.007527 0.999211 26.663678 73.687472 0.649735 0.408979 -1.078734 0.032747 0.012565 -0.013151 0.037459 -0.000430 0.000075 0.003581 -0.021036 0.046634 -0.018300 0.001821 0.016478 13.582608 22.894923 2.608654 -3.441531 8.080623 -3.611172 9.772278 0.012313 59 C -0.028727 2.113286 2.947149 0.549014 25.791933 0.26423487E+03 0.55230473E+04 8.048905 5.722613 -0.024390 2.042919 0.999646 22.478620 62.323099 0.630504 0.464761 -1.028252 -0.037893 -0.016923 0.008607 0.042384 -0.031505 0.011282 0.065200 -0.136999 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0.777993 0.351784 -1.145272 -0.000000 0.003008 -0.020887 0.021103 -0.000000 0.000000 -0.014245 -0.058742 -0.165242 -0.056864 -0.001831 0.058695 8.253200 4.770383 0.000000 -0.000000 12.030088 -2.857436 7.959130 0.087137 134 O 7.429500 17.071392 2.241773 -0.491981 26.364218 0.41214970E+03 0.92622183E+04 6.950022 6.217184 0.564700 2.246583 0.998217 26.154268 66.267086 0.774966 0.351693 -1.145938 0.000000 -0.028987 -0.018116 0.034182 0.000000 0.000000 -0.047450 0.014369 -0.030776 -0.053784 0.012314 0.041470 7.499478 4.873401 -0.000000 -0.000000 10.365982 -1.331988 7.259053 0.075142 135 O 7.429500 16.751618 4.401987 -0.482958 27.576637 0.40718215E+03 0.91201595E+04 7.199653 6.173670 0.460976 2.219564 0.998325 25.883900 65.409070 0.779046 0.351018 -1.146831 -0.000000 -0.031069 0.009211 0.032405 -0.000000 -0.000000 0.046470 0.011440 0.071266 -0.047784 -0.006157 0.053942 8.098703 4.708511 -0.000000 -0.000000 11.018800 2.997574 8.568798 0.067907 136 O 7.429500 12.191368 6.275642 -0.497994 27.297866 0.41958167E+03 0.94767972E+04 7.170099 6.282085 0.446231 2.207596 0.998293 26.236903 66.766653 0.768845 0.352714 -1.144463 -0.000000 0.024312 -0.022640 0.033221 0.000000 -0.000000 0.016802 0.050299 0.114877 -0.047583 0.006003 0.041580 8.097542 5.187199 -0.000000 -0.000000 6.872812 -1.885934 12.232616 0.065837 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.647939 The total net atomic charge of the unit cell is -0.000004 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= 436968 The rms potential error without charges in kcal/mol is= 4.86250 The rms potential error with partial charges in kcal/mol is= 0.43235 The RRMSE value at monopole order= 0.08892 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.43349 The RRMSE value at monopole order with cloud penetration is= 0.08915 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.36861 The RRMSE value at dipole order= 0.07581 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35168 The RRMSE value at dipole order with cloud penetration= 0.07232 ****************************************************** 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.