58 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 4.714300 0.000000 0.000000 }, { 1.613641 11.622922 0.000000 }, { 0.174559 5.224978 12.644148 }] Ag 5.140237 15.942312 11.832014 0.463487 Ag 1.882712 5.595394 9.891643 0.532326 Ag 1.362263 0.905588 0.812134 0.463499 Ag 4.619788 11.252506 2.752505 0.532313 H 3.066868 10.795237 11.466978 0.117525 H 3.977111 12.454576 7.905121 0.122936 H 1.208163 9.123862 9.124017 0.135664 H 1.021435 8.528096 11.544107 0.149483 H 4.479772 9.051297 12.379885 0.151125 H 1.913059 13.099605 9.108844 0.150167 H 1.725089 12.628876 10.624878 0.153480 H 1.370459 11.766787 6.808874 0.141897 H 2.028642 10.366001 7.202107 0.163968 H 3.435632 6.052663 1.177170 0.117522 H 2.525389 4.393324 4.739027 0.122947 H 5.294337 7.724038 3.520131 0.135664 H 5.481065 8.319804 1.100041 0.149484 H 2.022728 7.796603 0.264263 0.151125 H 4.589441 3.748295 3.535304 0.150170 H 4.777411 4.219024 2.019270 0.153479 H 0.417741 5.081113 5.835274 0.141911 H 4.473858 6.481899 5.442041 0.163987 C 4.533122 9.799633 10.466826 0.176532 C 3.584926 10.799641 10.670396 -0.232335 C 3.383413 11.803852 9.730936 0.185930 C 4.123627 11.778719 8.556295 -0.243555 C 5.069752 10.800058 8.305941 0.193814 C 5.275431 9.801414 9.275747 -0.191993 C 4.764638 8.712921 11.493531 -0.388255 C 4.035363 7.404181 11.217888 0.658303 C 2.393329 12.923160 9.956002 -0.399561 C 3.033507 14.222283 10.439009 0.657403 C 1.167073 10.823667 7.032675 -0.407104 C 5.225406 10.175791 5.827688 0.621433 C 1.969378 7.048267 2.177322 0.176526 C 2.917574 6.048259 1.973752 -0.232328 C 3.119087 5.044048 2.913212 0.185945 C 2.378873 5.069181 4.087853 -0.243560 C 1.432748 6.047842 4.338207 0.193794 C 1.227069 7.046486 3.368401 -0.191975 C 1.737862 8.134979 1.150617 -0.388256 C 2.467137 9.443719 1.426260 0.658295 C 4.109171 3.924740 2.688146 -0.399561 C 3.468993 2.625617 2.205139 0.657394 C 0.621127 6.024233 5.611473 -0.407118 C 1.277094 6.672109 6.816460 0.621570 O 4.446379 6.384818 11.845038 -0.552691 O 3.071734 7.409107 10.422571 -0.478834 O 4.081184 14.146851 11.125586 -0.499461 O 2.421776 15.283936 10.127963 -0.549978 O 5.790629 10.374202 4.707416 -0.459644 O 4.204419 9.468872 5.995855 -0.372035 O 2.056121 10.463082 0.799110 -0.552692 O 3.430766 9.438793 2.221577 -0.478818 O 2.421316 2.701049 1.518562 -0.499455 O 4.080724 1.563964 2.516185 -0.549973 O 0.711871 6.473698 7.936732 -0.459684 O 2.298081 7.379028 6.648293 -0.372231 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 Ag 5.140237 15.942312 11.832014 0.463487 160.568324 0.45922631E+04 0.17765363E+06 25.671259 24.082062 0.952876 1.972162 0.998504 85.488150 233.963557 0.334324 0.473578 -1.129041 0.199306 -0.112347 0.035809 0.231575 0.150714 0.004639 0.030120 -0.124322 -0.311083 -0.121730 -0.095526 0.217256 27.421172 32.214974 2.530492 3.424985 28.386266 0.953719 21.662275 0.087979 2 Ag 1.882712 5.595394 9.891643 0.532326 154.506159 0.45363910E+04 0.17364023E+06 23.116210 22.232833 1.172458 2.057651 0.998536 81.546512 216.588366 0.391612 0.408611 -1.180344 -0.121176 0.076344 -0.148388 0.206231 0.097975 -0.053028 0.043553 -0.045061 -0.450412 -0.180505 0.004900 0.175604 23.883010 21.698264 3.114021 3.040358 26.249489 -3.658456 23.701276 0.138278 3 Ag 1.362263 0.905588 0.812134 0.463499 160.568853 0.45922809E+04 0.17765440E+06 25.671252 24.082061 0.952938 1.972179 0.998504 85.487905 233.962517 0.334325 0.473576 -1.129043 -0.199322 0.112348 -0.035813 0.231590 0.150732 0.004671 0.030124 -0.124354 -0.311150 -0.121723 -0.095570 0.217293 27.421158 32.214898 2.530568 3.424964 28.386299 0.953940 21.662278 0.088080 4 Ag 4.619788 11.252506 2.752505 0.532313 154.496818 0.45360610E+04 0.17362411E+06 23.115072 22.231844 1.172884 2.057771 0.998538 81.545056 216.580989 0.391626 0.408605 -1.180351 0.121163 -0.076345 0.148379 0.206217 0.098028 -0.053015 0.043514 -0.045079 -0.450556 -0.180524 0.004842 0.175682 23.881720 21.697114 3.113891 3.040049 26.248497 -3.658089 23.699550 0.138362 5 H 3.066868 10.795237 11.466978 0.117525 0.947822 0.70267878E+01 0.67460272E+02 1.648930 1.593819 -1.000606 2.402108 0.997342 3.609892 10.328953 0.470611 1.355666 -0.691764 -0.020583 -0.002544 0.025330 0.032737 -0.006305 -0.010240 -0.005181 -0.004935 0.000261 -0.015290 0.006157 0.009133 1.668336 1.614097 -0.059712 -0.347157 1.423605 0.012710 1.967308 0.000019 6 H 3.977111 12.454576 7.905121 0.122936 1.023223 0.78463123E+01 0.75919843E+02 1.620515 1.596586 -0.779634 2.506649 0.999679 3.279883 8.832782 0.519597 1.218288 -0.724665 -0.006284 0.021503 -0.022487 0.031742 -0.008899 -0.005255 -0.005808 -0.010361 0.015675 -0.015607 0.005528 0.010078 1.604933 1.464510 -0.103921 0.037807 1.658343 -0.278285 1.691947 -0.000237 7 H 1.208163 9.123862 9.124017 0.135664 0.911147 0.67770029E+01 0.65078932E+02 1.661968 1.609316 -1.310665 2.272498 0.993672 3.716471 10.963503 0.445069 1.433099 -0.675905 0.023209 -0.027045 -0.008329 0.036598 -0.007630 -0.008604 -0.006641 0.002324 0.006595 -0.015354 0.005552 0.009802 1.676286 1.756940 -0.381034 -0.105046 1.767924 0.066785 1.503994 -0.000268 8 H 1.021435 8.528096 11.544107 0.149483 0.989923 0.75849122E+01 0.75097623E+02 1.775702 1.710880 -1.407361 2.216334 0.992989 3.924380 11.847820 0.427475 1.447171 -0.672636 0.026938 -0.000544 -0.002885 0.027097 0.002651 0.002916 -0.000257 0.010494 -0.007862 -0.005046 -0.002879 0.007925 1.811449 2.370199 -0.173191 0.023578 1.545260 -0.052100 1.518887 0.000128 9 H 4.479772 9.051297 12.379885 0.151125 0.903464 0.67347666E+01 0.64497688E+02 1.656784 1.601948 -1.194300 2.324086 0.994087 3.661562 10.746163 0.447589 1.428912 -0.677183 -0.008042 0.013768 0.020143 0.025690 -0.002699 -0.001600 0.003213 -0.004597 0.012224 -0.005584 -0.001018 0.006603 1.685813 1.449424 -0.083322 -0.233359 1.479274 0.197750 2.128742 -0.000097 10 H 1.913059 13.099605 9.108844 0.150167 1.123515 0.90918730E+01 0.92876154E+02 1.846741 1.808523 -1.281728 2.281533 0.994131 3.693526 10.818553 0.444456 1.349044 -0.694231 -0.009439 0.006998 -0.023747 0.026495 -0.005835 0.003778 -0.004857 -0.001648 0.028255 -0.010609 -0.002093 0.012701 1.854166 1.863131 -0.013996 0.381426 1.633369 0.011302 2.065999 0.000175 11 H 1.725089 12.628876 10.624878 0.153480 0.969306 0.75744370E+01 0.74774153E+02 1.737430 1.699829 -1.373549 2.239860 0.991408 3.823103 11.428078 0.433724 1.430512 -0.676335 -0.016919 -0.011877 0.014641 0.025331 0.000240 -0.007294 -0.005863 -0.001912 0.004881 -0.009082 -0.000815 0.009897 1.757214 1.918704 0.120845 -0.324770 1.541120 -0.049768 1.811819 0.000104 12 H 1.370459 11.766787 6.808874 0.141897 1.137956 0.92811624E+01 0.94291722E+02 1.794511 1.775140 -0.976784 2.413277 0.997985 3.510715 9.904960 0.473523 1.273192 -0.711876 0.003327 0.022822 -0.005021 0.023603 0.001902 -0.004003 -0.003141 -0.017471 -0.015505 -0.009715 -0.002563 0.012278 1.779721 1.586885 0.174085 -0.025177 2.085486 -0.121645 1.666791 0.000981 13 H 2.028642 10.366001 7.202107 0.163968 0.966997 0.75403991E+01 0.74694024E+02 1.760219 1.715751 -1.564352 2.152738 0.991173 3.925219 11.929765 0.422347 1.464014 -0.669374 0.019533 -0.018094 0.007454 0.027650 -0.005954 0.001712 -0.007022 0.000442 0.003227 -0.008621 -0.001422 0.010043 1.773531 2.195417 -0.276775 0.090493 1.556215 0.019407 1.568962 0.000100 14 H 3.435632 6.052663 1.177170 0.117522 0.947833 0.70268828E+01 0.67461395E+02 1.648940 1.593828 -1.000603 2.402107 0.997342 3.609915 10.329026 0.470611 1.355662 -0.691765 0.020583 0.002544 -0.025330 0.032737 -0.006305 -0.010241 -0.005182 -0.004935 0.000263 -0.015291 0.006157 0.009133 1.668348 1.614107 -0.059712 -0.347162 1.423612 0.012710 1.967324 0.000016 15 H 2.525389 4.393324 4.739027 0.122947 1.023189 0.78460135E+01 0.75916307E+02 1.620487 1.596561 -0.779599 2.506669 0.999679 3.279840 8.832658 0.519597 1.218297 -0.724663 0.006283 -0.021503 0.022488 0.031742 -0.008899 -0.005256 -0.005807 -0.010359 0.015684 -0.015608 0.005531 0.010077 1.604905 1.464491 -0.103917 0.037805 1.658311 -0.278270 1.691912 -0.000230 16 H 5.294337 7.724038 3.520131 0.135664 0.911079 0.67763698E+01 0.65071222E+02 1.661883 1.609241 -1.310512 2.272579 0.993673 3.716266 10.962700 0.445080 1.433099 -0.675906 -0.023213 0.027045 0.008332 0.036602 -0.007634 -0.008612 -0.006638 0.002325 0.006596 -0.015360 0.005550 0.009810 1.676196 1.756842 -0.380993 -0.105034 1.767823 0.066772 1.503925 -0.000273 17 H 5.481065 8.319804 1.100041 0.149484 0.989923 0.75849110E+01 0.75097598E+02 1.775701 1.710879 -1.407358 2.216335 0.992989 3.924378 11.847808 0.427475 1.447170 -0.672637 -0.026937 0.000544 0.002885 0.027097 0.002652 0.002916 -0.000257 0.010494 -0.007861 -0.005046 -0.002879 0.007925 1.811447 2.370194 -0.173190 0.023579 1.545260 -0.052101 1.518887 0.000126 18 H 2.022728 7.796603 0.264263 0.151125 0.903468 0.67348057E+01 0.64498146E+02 1.656787 1.601951 -1.194299 2.324086 0.994087 3.661572 10.746194 0.447589 1.428910 -0.677183 0.008042 -0.013768 -0.020143 0.025690 -0.002699 -0.001600 0.003213 -0.004597 0.012224 -0.005584 -0.001019 0.006603 1.685817 1.449426 -0.083322 -0.233359 1.479276 0.197748 2.128747 -0.000097 19 H 4.589441 3.748295 3.535304 0.150170 1.123520 0.90919243E+01 0.92876814E+02 1.846746 1.808527 -1.281738 2.281528 0.994131 3.693537 10.818595 0.444456 1.349042 -0.694232 0.009439 -0.006998 0.023746 0.026495 -0.005834 0.003778 -0.004857 -0.001649 0.028253 -0.010608 -0.002092 0.012700 1.854172 1.863137 -0.013995 0.381430 1.633373 0.011305 2.066006 0.000174 20 H 4.777411 4.219024 2.019270 0.153479 0.969306 0.75744352E+01 0.74774125E+02 1.737430 1.699829 -1.373544 2.239862 0.991408 3.823102 11.428071 0.433724 1.430512 -0.676335 0.016919 0.011877 -0.014641 0.025331 0.000240 -0.007294 -0.005863 -0.001912 0.004881 -0.009081 -0.000815 0.009896 1.757215 1.918705 0.120844 -0.324771 1.541120 -0.049767 1.811819 0.000102 21 H 0.417741 5.081113 5.835274 0.141911 1.138005 0.92817096E+01 0.94298789E+02 1.794563 1.775190 -0.976808 2.413255 0.997984 3.510844 9.905443 0.473516 1.273189 -0.711875 -0.003313 -0.022822 0.005030 0.023604 0.001901 -0.004002 -0.003145 -0.017468 -0.015515 -0.009714 -0.002565 0.012279 1.779773 1.586931 0.174091 -0.025177 2.085547 -0.121645 1.666841 0.000991 22 H 4.473858 6.481899 5.442041 0.163987 0.967084 0.75412921E+01 0.74705355E+02 1.760337 1.715858 -1.564546 2.152638 0.991172 3.925512 11.930997 0.422330 1.464025 -0.669371 -0.019521 0.018102 -0.007450 0.027645 -0.005946 0.001707 -0.007021 0.000427 0.003261 -0.008616 -0.001421 0.010037 1.773653 2.195587 -0.276800 0.090504 1.556307 0.019410 1.569066 0.000101 23 C 4.533122 9.799633 10.466826 0.176532 31.309528 0.40078163E+03 0.92178359E+04 8.819699 6.811994 -0.055250 2.002223 0.998851 25.761018 72.867336 0.613357 0.434182 -1.054839 -0.009312 -0.052482 0.023889 0.058410 -0.013616 0.006102 -0.033517 -0.033974 0.040482 -0.030070 -0.018026 0.048096 10.035985 8.037775 -2.530860 -1.903495 11.676747 -3.305605 10.393432 0.000513 24 C 3.584926 10.799641 10.670396 -0.232335 33.764591 0.50039662E+03 0.12188267E+05 9.023581 7.455821 0.103198 1.999502 0.998933 30.854202 90.357910 0.603630 0.416589 -1.063830 -0.012498 -0.009308 -0.003924 0.016070 0.022982 -0.017697 0.011351 -0.004518 0.048593 -0.039010 0.013965 0.025045 9.772404 8.551607 -3.620460 -1.332655 11.959314 -1.746269 8.806290 0.023702 25 C 3.383413 11.803852 9.730936 0.185930 31.027440 0.40996942E+03 0.95120828E+04 8.843310 6.944468 -0.312493 1.916577 0.999297 26.207555 75.211065 0.598445 0.441121 -1.047424 -0.026655 0.036119 0.008538 0.045694 -0.031995 -0.008734 0.008131 -0.022659 -0.055330 -0.025822 -0.019485 0.045307 9.988830 9.119761 -4.164855 -2.475289 11.712558 0.291714 9.134170 0.011866 26 C 4.123627 11.778719 8.556295 -0.243555 32.639604 0.48304193E+03 0.11661953E+05 8.831722 7.329529 0.036783 1.984781 0.998118 30.611748 89.246437 0.608305 0.417060 -1.063551 -0.007207 0.002863 -0.006935 0.010404 0.013256 0.020735 -0.014194 -0.041859 0.009605 -0.039900 0.012277 0.027623 9.522942 9.915336 -3.318054 -3.475579 8.443088 1.172698 10.210401 0.005435 27 C 5.069752 10.800058 8.305941 0.193814 30.862108 0.40716287E+03 0.94275658E+04 8.826535 6.927039 -0.257907 1.937809 0.999241 25.980831 74.401542 0.598572 0.441935 -1.047296 0.015922 -0.014081 -0.043507 0.048422 -0.002961 -0.025140 0.002700 0.005051 0.060604 -0.022552 -0.012788 0.035340 9.971214 8.856834 -2.406911 -3.637424 8.012514 -0.214362 13.044293 0.021717 28 C 5.275431 9.801414 9.275747 -0.191993 32.087247 0.48843932E+03 0.11836257E+05 8.816581 7.430400 -0.000214 1.984050 0.996563 30.019569 87.954478 0.596290 0.423882 -1.058244 -0.011734 -0.019222 -0.014329 0.026692 0.010956 0.009085 0.020104 0.001589 -0.072755 -0.033639 0.002684 0.030954 9.448089 8.014969 -1.469850 -2.452832 8.597293 -2.453879 11.732004 0.025859 29 C 4.764638 8.712921 11.493531 -0.388255 33.991309 0.52049484E+03 0.12820878E+05 9.076406 7.490052 -0.365140 1.870322 0.996761 31.715041 93.822738 0.615206 0.404189 -1.070422 -0.019107 0.028591 -0.045162 0.056765 -0.015900 -0.002034 -0.000349 0.017655 0.046291 -0.025944 0.010016 0.015928 10.123352 8.048488 0.817328 0.114646 13.144183 -2.541545 9.177384 0.000937 30 C 4.035363 7.404181 11.217888 0.658303 20.708805 0.24463880E+03 0.51060778E+04 7.262369 5.787520 -0.260182 1.975608 0.999618 22.865483 67.147187 0.571549 0.513441 -0.985246 -0.004876 -0.023205 -0.010711 0.026018 -0.023141 -0.067149 0.019282 0.032439 0.122338 -0.056522 -0.039049 0.095571 8.082139 7.511276 0.552446 2.263419 10.337815 -1.457484 6.397328 -0.000495 31 C 2.393329 12.923160 9.956002 -0.399561 34.928649 0.52674689E+03 0.13037282E+05 9.284270 7.553330 -0.474099 1.828210 0.996868 32.354980 96.515645 0.609277 0.406169 -1.067179 0.038093 -0.019359 -0.005463 0.043078 -0.028757 -0.013801 -0.022754 -0.003821 0.021311 -0.045123 0.015520 0.029604 10.524732 9.760806 -0.778096 0.022807 14.124930 2.971457 7.688460 0.000767 32 C 3.033507 14.222283 10.439009 0.657403 20.855908 0.24509692E+03 0.50815078E+04 7.161418 5.682633 -0.078752 2.038892 0.999739 22.180797 63.417718 0.597942 0.494075 -1.001913 0.006095 0.024368 -0.000502 0.025124 0.000020 -0.071490 0.000888 0.056898 0.178218 -0.058182 -0.048555 0.106737 7.993984 7.517341 -0.035084 2.073769 11.011617 1.010849 5.452995 0.001155 33 C 1.167073 10.823667 7.032675 -0.407104 34.277272 0.52399412E+03 0.12954886E+05 9.187764 7.551807 -0.454278 1.832384 0.996944 32.433598 96.763143 0.607005 0.408138 -1.065666 -0.038819 -0.017256 0.026675 0.050163 -0.008993 -0.030406 -0.021600 -0.036719 -0.011775 -0.047627 0.012889 0.034738 10.319596 8.844987 0.385625 -0.718050 6.969700 2.013689 15.144100 0.016014 34 C 5.225406 10.175791 5.827688 0.621433 21.615405 0.25368436E+03 0.52750654E+04 7.208724 5.708279 0.015364 2.066649 0.999710 22.071908 62.041038 0.611539 0.481668 -1.014029 0.016515 -0.019448 -0.015702 0.029959 -0.067095 0.014087 -0.001034 -0.043806 -0.107570 -0.058042 -0.031134 0.089176 7.995265 6.960135 1.956288 -0.439328 5.439781 0.897672 11.585880 -0.009272 35 C 1.969378 7.048267 2.177322 0.176526 31.309897 0.40078487E+03 0.92179357E+04 8.819778 6.812025 -0.055255 2.002222 0.998851 25.761185 72.868081 0.613354 0.434183 -1.054838 0.009310 0.052482 -0.023887 0.058410 -0.013618 0.006101 -0.033523 -0.033979 0.040482 -0.030074 -0.018029 0.048103 10.036107 8.037804 -2.530832 -1.903510 11.676846 -3.305766 10.393672 0.000511 36 C 2.917574 6.048259 1.973752 -0.232328 33.764399 0.50039394E+03 0.12188182E+05 9.023528 7.455784 0.103236 1.999513 0.998933 30.854140 90.357590 0.603633 0.416587 -1.063832 0.012499 0.009305 0.003928 0.016070 0.022981 -0.017700 0.011349 -0.004514 0.048601 -0.039011 0.013961 0.025050 9.772343 8.551568 -3.620408 -1.332680 11.959148 -1.746256 8.806314 0.023710 37 C 3.119087 5.044048 2.913212 0.185945 31.027275 0.40996465E+03 0.95119632E+04 8.843355 6.944483 -0.312532 1.916567 0.999297 26.207488 75.211320 0.598436 0.441128 -1.047418 0.026652 -0.036116 -0.008538 0.045690 -0.031991 -0.008729 0.008136 -0.022656 -0.055342 -0.025813 -0.019492 0.045304 9.988910 9.119860 -4.164909 -2.475361 11.712595 0.291799 9.134276 0.011878 38 C 2.378873 5.069181 4.087853 -0.243560 32.640822 0.48306151E+03 0.11662562E+05 8.831966 7.329695 0.036620 1.984724 0.998117 30.612556 89.249755 0.608295 0.417062 -1.063548 0.007206 -0.002869 0.006933 0.010403 0.013250 0.020726 -0.014217 -0.041841 0.009652 -0.039893 0.012260 0.027633 9.523247 9.915683 -3.318190 -3.475778 8.443297 1.172859 10.210760 0.005442 39 C 1.432748 6.047842 4.338207 0.193794 30.866299 0.40722369E+03 0.94293247E+04 8.827174 6.927429 -0.258110 1.937694 0.999240 25.983187 74.409634 0.598572 0.441919 -1.047306 -0.015954 0.014052 0.043480 0.048400 -0.003006 -0.025183 0.002647 0.005071 0.060607 -0.022597 -0.012780 0.035377 9.972045 8.857481 -2.407066 -3.637882 8.012955 -0.214301 13.045698 0.021739 40 C 1.227069 7.046486 3.368401 -0.191975 32.088280 0.48845690E+03 0.11836835E+05 8.816915 7.430653 -0.000464 1.983964 0.996562 30.020232 87.958090 0.596263 0.423896 -1.058232 0.011727 0.019215 0.014324 0.026681 0.010953 0.009060 0.020101 0.001597 -0.072814 -0.033648 0.002703 0.030945 9.448485 8.015196 -1.469797 -2.452939 8.597539 -2.454144 11.732720 0.025869 41 C 1.737862 8.134979 1.150617 -0.388256 33.991561 0.52049732E+03 0.12820957E+05 9.076460 7.490074 -0.365147 1.870319 0.996761 31.715153 93.823211 0.615204 0.404189 -1.070421 0.019107 -0.028593 0.045163 0.056766 -0.015899 -0.002034 -0.000350 0.017656 0.046293 -0.025944 0.010016 0.015928 10.123439 8.048495 0.817333 0.114630 13.144319 -2.541697 9.177502 0.000932 42 C 2.467137 9.443719 1.426260 0.658295 20.709031 0.24464195E+03 0.51061544E+04 7.262394 5.787537 -0.260190 1.975604 0.999618 22.865510 67.147092 0.571551 0.513438 -0.985249 0.004874 0.023205 0.010711 0.026018 -0.023141 -0.067144 0.019281 0.032436 0.122338 -0.056519 -0.039046 0.095565 8.082169 7.511285 0.552446 2.263413 10.337887 -1.457541 6.397336 -0.000500 43 C 4.109171 3.924740 2.688146 -0.399561 34.928561 0.52674371E+03 0.13037183E+05 9.284256 7.553305 -0.474102 1.828211 0.996868 32.354882 96.515279 0.609278 0.406168 -1.067179 -0.038092 0.019358 0.005462 0.043076 -0.028755 -0.013798 -0.022752 -0.003820 0.021303 -0.045118 0.015516 0.029602 10.524739 9.760816 -0.778098 0.022804 14.124897 2.971534 7.688503 0.000762 44 C 3.468993 2.625617 2.205139 0.657394 20.856087 0.24509933E+03 0.50815721E+04 7.161468 5.682667 -0.078783 2.038881 0.999739 22.180926 63.418254 0.597939 0.494076 -1.001912 -0.006093 -0.024365 0.000502 0.025120 0.000020 -0.071485 0.000889 0.056895 0.178198 -0.058177 -0.048551 0.106729 7.994050 7.517396 -0.035082 2.073787 11.011708 1.010910 5.453045 0.001149 45 C 0.621127 6.024233 5.611473 -0.407118 34.280179 0.52403375E+03 0.12956124E+05 9.188142 7.551964 -0.454428 1.832320 0.996945 32.435695 96.770701 0.607014 0.408124 -1.065674 0.038798 0.017238 -0.026702 0.050154 -0.009098 -0.030405 -0.021632 -0.036816 -0.011808 -0.047704 0.012948 0.034756 10.320152 8.845360 0.385636 -0.718048 6.969889 2.013885 15.145208 0.016021 46 C 1.277094 6.672109 6.816460 0.621570 21.621650 0.25376737E+03 0.52772592E+04 7.210074 5.709208 0.015332 2.066514 0.999709 22.076876 62.059139 0.611486 0.481667 -1.014023 -0.016434 0.019501 0.015698 0.029947 -0.067279 0.014091 -0.001091 -0.043900 -0.108064 -0.058137 -0.031316 0.089453 7.996851 6.961335 1.956627 -0.439363 5.440668 0.897933 11.588549 -0.009273 47 O 4.446379 6.384818 11.845038 -0.552691 48.749326 0.79388059E+03 0.21227769E+05 10.823492 8.939913 -0.518671 1.851940 0.995661 30.586783 87.322379 0.606756 0.377522 -1.114685 0.000772 -0.012592 0.009474 0.015777 -0.029721 0.006166 -0.026336 -0.104407 0.052977 -0.068908 0.002630 0.066278 12.245125 9.748046 -2.416327 2.139629 16.831980 -4.767120 10.155348 0.020083 48 O 3.071734 7.409107 10.422571 -0.478834 34.600636 0.56597662E+03 0.13790502E+05 8.413784 7.417126 0.142379 2.116470 0.993643 26.951390 71.472177 0.689637 0.364505 -1.133941 0.000317 -0.014475 -0.022136 0.026451 0.005183 0.012721 0.039788 0.092292 0.037077 -0.071264 0.021248 0.050016 8.890183 11.238832 0.719163 3.600672 7.357805 0.005306 8.073913 0.024084 49 O 4.081184 14.146851 11.125586 -0.499461 33.714684 0.56094790E+03 0.13616068E+05 8.202169 7.327106 0.261249 2.151187 0.994308 26.991639 71.076586 0.703078 0.358900 -1.140135 0.006369 0.027956 0.000734 0.028682 0.030187 0.009633 0.014576 0.121119 0.094179 -0.084613 0.026381 0.058232 8.631500 11.149975 0.989040 3.079145 7.330012 1.177435 7.414514 0.011006 50 O 2.421776 15.283936 10.127963 -0.549978 38.150893 0.62073536E+03 0.15532638E+05 9.053887 7.800243 -0.038537 2.022057 0.995969 28.803592 78.303147 0.665927 0.367571 -1.127589 0.000900 0.009680 0.009613 0.013672 -0.024378 -0.057581 -0.033658 -0.075421 -0.029819 -0.092107 0.032778 0.059328 9.848741 8.195179 -2.521769 0.384985 15.191209 -1.385785 6.159834 0.009263 51 O 5.790629 10.374202 4.707416 -0.459644 34.693401 0.52531164E+03 0.12529611E+05 8.462261 7.121279 0.548688 2.245734 0.996085 26.548080 69.047961 0.709341 0.362018 -1.138936 0.007821 -0.025913 0.016969 0.031947 -0.003640 -0.001034 -0.028360 0.030227 0.128686 -0.046006 -0.005974 0.051980 9.326110 6.683663 0.208576 -2.287566 5.757744 -1.331623 15.536922 0.193640 52 O 4.204419 9.468872 5.995855 -0.372035 27.493766 0.44756577E+03 0.10218513E+05 7.090255 6.527637 0.960898 2.409116 0.997013 24.784585 62.313067 0.751431 0.357015 -1.147123 0.011443 -0.012972 0.007484 0.018847 0.009402 -0.021548 -0.016882 0.014377 -0.042957 -0.030155 -0.003927 0.034082 7.179256 9.186220 2.448036 -0.581042 6.617812 0.210498 5.733736 0.257683 53 O 2.056121 10.463082 0.799110 -0.552692 48.749553 0.79388383E+03 0.21227882E+05 10.823537 8.939940 -0.518673 1.851937 0.995661 30.586860 87.322711 0.606754 0.377523 -1.114684 -0.000765 0.012595 -0.009470 0.015777 -0.029717 0.006165 -0.026336 -0.104412 0.052970 -0.068907 0.002629 0.066278 12.245187 9.748054 -2.416319 2.139622 16.832138 -4.767185 10.155367 0.020081 54 O 3.430766 9.438793 2.221577 -0.478818 34.598657 0.56593641E+03 0.13789254E+05 8.413423 7.416829 0.142551 2.116534 0.993645 26.950633 71.469085 0.689656 0.364502 -1.133945 -0.000318 0.014485 0.022145 0.026463 0.005189 0.012725 0.039787 0.092268 0.037125 -0.071257 0.021243 0.050014 8.889781 11.238311 0.719112 3.600481 7.357490 0.005269 8.073541 0.024076 55 O 2.421316 2.701049 1.518562 -0.499455 33.714822 0.56095022E+03 0.13616148E+05 8.202221 7.327144 0.261250 2.151184 0.994308 26.991654 71.076862 0.703072 0.358902 -1.140132 -0.006367 -0.027962 -0.000731 0.028687 0.030193 0.009634 0.014575 0.121097 0.094150 -0.084600 0.026371 0.058229 8.631564 11.150044 0.989061 3.079178 7.330066 1.177490 7.414582 0.011008 56 O 4.080724 1.563964 2.516185 -0.549973 38.150385 0.62072554E+03 0.15532330E+05 9.053816 7.800186 -0.038527 2.022059 0.995969 28.803433 78.302550 0.665928 0.367571 -1.127589 -0.000906 -0.009683 -0.009616 0.013676 -0.024366 -0.057572 -0.033660 -0.075422 -0.029849 -0.092095 0.032762 0.059333 9.848660 8.195119 -2.521762 0.384977 15.191092 -1.385701 6.159769 0.009249 57 O 0.711871 6.473698 7.936732 -0.459684 34.702174 0.52546445E+03 0.12534053E+05 8.463017 7.121782 0.548923 2.245741 0.996087 26.553270 69.061594 0.709402 0.361964 -1.138989 -0.007734 0.026012 -0.016905 0.031972 -0.004071 -0.001041 -0.028381 0.029879 0.129154 -0.046003 -0.006141 0.052143 9.327045 6.684213 0.208592 -2.287838 5.758149 -1.331762 15.538773 0.193709 58 O 2.298081 7.379028 6.648293 -0.372231 27.508679 0.44786192E+03 0.10226481E+05 7.090445 6.527773 0.962382 2.409432 0.997018 24.798571 62.342280 0.751808 0.356794 -1.147355 -0.011318 0.013056 -0.007428 0.018808 0.009333 -0.021492 -0.017253 0.014412 -0.047730 -0.031373 -0.003028 0.034401 7.179449 9.186541 2.448132 -0.581079 6.617938 0.210506 5.733867 0.257734 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 1.682566 The total net atomic charge of the unit cell is 0.000001 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= 728 The rms potential error without charges in kcal/mol is= 2.83652 The rms potential error with partial charges in kcal/mol is= 0.64998 The RRMSE value at monopole order= 0.22915 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.65852 The RRMSE value at monopole order with cloud penetration is= 0.23216 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32051 The RRMSE value at dipole order= 0.11299 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.30957 The RRMSE value at dipole order with cloud penetration= 0.10914 ****************************************************** 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.