172 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.332200 0.000000 0.000000 }, { 0.000000 10.795000 0.000000 }, { 0.000000 -0.597578 21.609839 }] Zn 5.914002 2.292949 16.208892 1.064543 Zn 1.022996 9.509240 17.549999 1.050660 Zn 3.688832 0.322654 14.900848 1.053530 Zn 1.247902 2.506973 5.400947 1.064543 Zn 5.689096 6.085682 4.059840 1.050660 Zn 8.354932 4.477268 6.708991 1.053529 Zn 3.418198 7.904473 5.400947 1.064544 Zn 8.309204 0.688182 4.059840 1.050660 Zn 5.643368 9.874768 6.708991 1.053530 Zn 8.084298 7.690449 16.208892 1.064544 Zn 3.643104 4.111740 17.549999 1.050660 Zn 0.977268 5.720154 14.900848 1.053530 P 3.395614 0.981413 17.869824 1.413652 P 3.343074 3.462872 14.543422 1.419158 P 8.061714 3.818509 3.740015 1.413652 P 8.009174 1.337050 7.066417 1.419158 P 5.936586 9.216009 3.740015 1.413652 P 5.989126 6.734550 7.066417 1.419158 P 1.270486 6.378913 17.869824 1.413652 P 1.323026 8.860372 14.543422 1.419158 H 4.298411 9.983542 18.999370 0.182517 H 5.082316 0.494473 19.360255 0.179137 H 4.402932 1.859509 21.253277 0.119160 H 3.280268 2.584907 1.657475 0.118159 H 1.076936 10.187785 0.643973 0.110814 H 2.253726 9.415072 20.272190 0.120755 H 4.249884 5.254780 13.436998 0.184570 H 5.043121 3.951849 13.084758 0.177629 H 4.438394 2.624472 11.157160 0.119023 H 3.336261 2.501567 9.121513 0.116324 H 1.088135 5.651648 10.132854 0.110804 H 2.226663 5.826007 12.142569 0.119343 H 8.964511 5.611380 2.610469 0.182517 H 0.416216 4.305449 2.249584 0.179137 H 9.069032 2.940413 0.356562 0.119160 H 7.946368 2.215015 19.952364 0.118159 H 5.743036 5.407137 20.965866 0.110814 H 6.919826 6.179850 1.337649 0.120755 H 8.915984 10.340142 8.172841 0.184570 H 0.377021 0.848073 8.525081 0.177629 H 9.104494 2.175450 10.452679 0.119023 H 8.002362 2.298355 12.488326 0.116324 H 5.754235 9.943274 11.476985 0.110804 H 6.892763 9.768915 9.467270 0.119343 H 5.033789 0.213880 2.610469 0.182517 H 4.249884 9.702949 2.249584 0.179137 H 4.929268 8.337913 0.356562 0.119160 H 6.051932 7.612515 19.952364 0.118159 H 8.255264 0.009637 20.965866 0.110815 H 7.078474 0.782350 1.337649 0.120755 H 5.082316 4.942642 8.172841 0.184570 H 4.289079 6.245573 8.525081 0.177629 H 4.893806 7.572950 10.452679 0.119023 H 5.995938 7.695855 12.488326 0.116325 H 8.244065 4.545774 11.476985 0.110805 H 7.105537 4.371415 9.467270 0.119343 H 0.367689 4.586042 18.999370 0.182517 H 8.915984 5.891973 19.360255 0.179137 H 0.263168 7.257009 21.253277 0.119160 H 1.385832 7.982407 1.657475 0.118159 H 3.589164 4.790285 0.643973 0.110815 H 2.412374 4.017572 20.272190 0.120755 H 0.416216 -0.142720 13.436998 0.184570 H 8.955179 9.349349 13.084758 0.177629 H 0.227706 8.021972 11.157160 0.119023 H 1.329838 7.899067 9.121513 0.116325 H 3.577965 0.254148 10.132854 0.110805 H 2.439437 0.428507 12.142569 0.119343 C 4.194824 0.123328 19.235782 -0.576866 C 3.441715 0.212331 20.545554 0.211068 C 3.744079 1.236399 21.457057 -0.151826 C 3.062828 1.916247 1.049158 -0.096560 C 2.061483 1.010780 1.352992 -0.052474 C 1.752587 0.002689 0.449269 -0.089806 C 2.454369 10.102478 20.866244 -0.165432 C 1.317707 1.111044 2.645909 0.605664 C 4.152829 4.320155 13.194752 -0.579757 C 3.431450 4.239043 11.872878 0.211236 C 3.769276 3.238957 10.952947 -0.152681 C 3.105756 3.162563 9.733720 -0.095436 C 2.100678 4.066032 9.424051 -0.051174 C 1.768452 5.049163 10.332528 -0.094231 C 2.443170 5.145131 11.546569 -0.161205 C 1.376499 3.981485 8.109308 0.611313 C 8.860924 4.676594 2.374057 -0.576866 C 8.107815 4.587591 1.064285 0.211068 C 8.410179 3.563523 0.152782 -0.151826 C 7.728928 2.883675 20.560681 -0.096560 C 6.727583 3.789142 20.256847 -0.052474 C 6.418687 4.797233 21.160570 -0.089806 C 7.120469 5.492444 0.743595 -0.165432 C 5.983807 3.688878 18.963930 0.605664 C 8.818929 0.479767 8.415087 -0.579757 C 8.097550 0.560879 9.736961 0.211236 C 8.435376 1.560965 10.656892 -0.152681 C 7.771856 1.637359 11.876119 -0.095436 C 6.766778 0.733890 12.185788 -0.051174 C 6.434552 -0.249241 11.277311 -0.094231 C 7.109270 10.449791 10.063270 -0.161205 C 6.042599 0.818437 13.500531 0.611313 C 5.137376 10.074094 2.374057 -0.576866 C 5.890485 9.985091 1.064285 0.211069 C 5.588121 8.961023 0.152782 -0.151826 C 6.269372 8.281175 20.560681 -0.096560 C 7.270717 9.186642 20.256847 -0.052474 C 7.579613 -0.600267 21.160570 -0.089806 C 6.877831 0.094944 0.743595 -0.165432 C 8.014493 9.086378 18.963930 0.605664 C 5.179371 5.877267 8.415087 -0.579757 C 5.900750 5.958379 9.736961 0.211236 C 5.562924 6.958465 10.656892 -0.152681 C 6.226444 7.034859 11.876119 -0.095436 C 7.231522 6.131390 12.185788 -0.051174 C 7.563748 5.148259 11.277311 -0.094231 C 6.889030 5.052291 10.063270 -0.161205 C 7.955701 6.215937 13.500531 0.611313 C 0.471276 5.520828 19.235782 -0.576866 C 1.224385 5.609831 20.545554 0.211069 C 0.922021 6.633899 21.457057 -0.151826 C 1.603272 7.313747 1.049158 -0.096560 C 2.604617 6.408280 1.352992 -0.052473 C 2.913513 5.400189 0.449269 -0.089806 C 2.211731 4.704978 20.866244 -0.165432 C 3.348393 6.508544 2.645909 0.605664 C 0.513271 9.717655 13.194752 -0.579757 C 1.234650 9.636543 11.872878 0.211236 C 0.896824 8.636457 10.952947 -0.152681 C 1.560344 8.560063 9.733720 -0.095436 C 2.565422 9.463532 9.424051 -0.051174 C 2.897648 10.446663 10.332528 -0.094231 C 2.222930 -0.252369 11.546569 -0.161205 C 3.289600 9.378985 8.109308 0.611313 O 4.394533 0.882815 16.676745 -0.822440 O 2.114677 0.265894 17.476525 -0.777398 O 3.096424 2.406058 18.274793 -0.774534 O 1.504351 2.116592 3.368326 -0.577355 O 0.522603 0.151818 2.941963 -0.562755 O 2.004557 4.122754 14.868001 -0.775270 O 4.306810 3.610499 15.747522 -0.821446 O 3.114155 2.013533 14.160927 -0.780032 O 0.600994 4.945137 7.809364 -0.561818 O 1.576209 2.982551 7.381921 -0.578567 O 9.060633 3.917107 4.933094 -0.822440 O 6.780777 4.534028 4.133314 -0.777398 O 7.762524 2.393864 3.335046 -0.774534 O 6.170451 2.683330 18.241513 -0.577355 O 5.188703 4.648104 18.667876 -0.562755 O 6.670657 0.677168 6.741838 -0.775270 O 8.972910 1.189423 5.862317 -0.821446 O 7.780255 2.786389 7.448912 -0.780032 O 5.267094 -0.145215 13.800475 -0.561818 O 6.242309 1.817371 14.227918 -0.578567 O 4.937667 9.314607 4.933094 -0.822440 O 7.217523 9.931528 4.133314 -0.777398 O 6.235776 7.791364 3.335046 -0.774534 O 7.827849 8.080830 18.241513 -0.577355 O 8.809597 10.045604 18.667876 -0.562755 O 7.327643 6.074668 6.741838 -0.775270 O 5.025390 6.586923 5.862317 -0.821446 O 6.218045 8.183889 7.448912 -0.780032 O 8.731206 5.252285 13.800475 -0.561818 O 7.755991 7.214871 14.227918 -0.578567 O 0.271567 6.280315 16.676745 -0.822440 O 2.551423 5.663394 17.476525 -0.777398 O 1.569676 7.803558 18.274793 -0.774534 O 3.161749 7.514092 3.368326 -0.577355 O 4.143497 5.549318 2.941963 -0.562755 O 2.661543 9.520254 14.868001 -0.775270 O 0.359290 9.007999 15.747522 -0.821446 O 1.551945 7.411033 14.160927 -0.780032 O 4.065106 10.342637 7.809364 -0.561818 O 3.089891 8.380051 7.381921 -0.578567 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 Zn 5.914002 2.292949 16.208892 1.064543 71.243041 0.14530352E+04 0.43469562E+05 14.434670 12.782716 0.280296 1.985692 0.998797 42.175174 112.181766 0.485507 0.421698 -1.127218 0.064995 0.003115 -0.001410 0.065085 0.007500 0.003474 -0.094077 0.024478 -0.285888 -0.144702 0.059103 0.085599 15.887593 14.031492 0.025873 -0.167017 11.522141 3.167818 22.109147 0.000004 2 Zn 1.022996 9.509240 17.549999 1.050660 79.682697 0.15969702E+04 0.49060837E+05 15.485258 13.373306 0.006366 1.893526 0.999233 43.448090 118.239246 0.474740 0.419964 -1.125075 0.027817 0.035667 -0.011359 0.046636 -0.032031 0.023799 -0.023770 -0.061436 0.055192 -0.056054 -0.003568 0.059622 17.159603 15.093753 4.406777 -1.739258 19.384479 0.482560 17.000575 0.000008 3 Zn 3.688832 0.322654 14.900848 1.053530 79.069276 0.15936606E+04 0.48935852E+05 15.414511 13.365420 0.004503 1.893662 0.999264 43.397976 118.091106 0.474541 0.420340 -1.124775 -0.020168 -0.034460 0.005168 0.040261 -0.034234 0.025922 -0.020054 -0.067150 0.056937 -0.061063 0.001428 0.059635 17.019956 14.905544 4.229315 -1.535566 19.339906 0.718887 16.814418 0.000004 4 Zn 1.247902 2.506973 5.400947 1.064543 71.243043 0.14530353E+04 0.43469564E+05 14.434671 12.782717 0.280296 1.985692 0.998797 42.175175 112.181769 0.485507 0.421698 -1.127218 0.064995 -0.003115 0.001410 0.065085 -0.007500 -0.003474 -0.094077 0.024478 -0.285888 -0.144702 0.059103 0.085599 15.887593 14.031492 -0.025873 0.167017 11.522141 3.167818 22.109147 0.000004 5 Zn 5.689096 6.085682 4.059840 1.050660 79.682690 0.15969700E+04 0.49060831E+05 15.485257 13.373305 0.006366 1.893526 0.999233 43.448088 118.239236 0.474740 0.419964 -1.125075 0.027817 -0.035667 0.011359 0.046636 0.032031 -0.023799 -0.023770 -0.061436 0.055192 -0.056054 -0.003568 0.059622 17.159601 15.093752 -4.406776 1.739257 19.384477 0.482560 17.000574 0.000008 6 Zn 8.354932 4.477268 6.708991 1.053529 79.069281 0.15936607E+04 0.48935859E+05 15.414512 13.365421 0.004502 1.893662 0.999264 43.397978 118.091114 0.474541 0.420340 -1.124775 -0.020168 0.034460 -0.005168 0.040261 0.034234 -0.025922 -0.020054 -0.067150 0.056937 -0.061063 0.001428 0.059635 17.019957 14.905545 -4.229315 1.535566 19.339907 0.718887 16.814419 0.000004 7 Zn 3.418198 7.904473 5.400947 1.064544 71.243042 0.14530351E+04 0.43469558E+05 14.434670 12.782716 0.280296 1.985692 0.998797 42.175173 112.181762 0.485507 0.421698 -1.127218 -0.064995 -0.003115 0.001410 0.065085 0.007500 0.003473 -0.094077 0.024478 -0.285887 -0.144702 0.059103 0.085599 15.887594 14.031492 0.025873 -0.167018 11.522141 3.167818 22.109149 0.000004 8 Zn 8.309204 0.688182 4.059840 1.050660 79.682698 0.15969702E+04 0.49060839E+05 15.485258 13.373306 0.006366 1.893526 0.999233 43.448090 118.239247 0.474740 0.419964 -1.125075 -0.027817 -0.035667 0.011359 0.046636 -0.032031 0.023799 -0.023770 -0.061436 0.055192 -0.056054 -0.003568 0.059622 17.159603 15.093754 4.406777 -1.739258 19.384479 0.482560 17.000575 0.000008 9 Zn 5.643368 9.874768 6.708991 1.053530 79.069255 0.15936601E+04 0.48935832E+05 15.414508 13.365417 0.004503 1.893663 0.999264 43.397970 118.091079 0.474541 0.420340 -1.124775 0.020168 0.034459 -0.005168 0.040261 -0.034234 0.025922 -0.020054 -0.067150 0.056937 -0.061063 0.001428 0.059635 17.019952 14.905541 4.229313 -1.535565 19.339901 0.718887 16.814414 0.000004 10 Zn 8.084298 7.690449 16.208892 1.064544 71.243022 0.14530348E+04 0.43469544E+05 14.434668 12.782714 0.280296 1.985692 0.998797 42.175169 112.181746 0.485507 0.421698 -1.127218 -0.064995 0.003115 -0.001410 0.065085 -0.007500 -0.003473 -0.094077 0.024478 -0.285887 -0.144702 0.059103 0.085599 15.887590 14.031489 -0.025873 0.167017 11.522139 3.167817 22.109142 0.000004 11 Zn 3.643104 4.111740 17.549999 1.050660 79.682694 0.15969701E+04 0.49060834E+05 15.485257 13.373305 0.006366 1.893526 0.999233 43.448089 118.239241 0.474740 0.419964 -1.125075 -0.027817 0.035667 -0.011359 0.046636 0.032031 -0.023799 -0.023770 -0.061436 0.055192 -0.056054 -0.003568 0.059622 17.159602 15.093753 -4.406776 1.739258 19.384478 0.482560 17.000574 0.000008 12 Zn 0.977268 5.720154 14.900848 1.053530 79.069262 0.15936602E+04 0.48935839E+05 15.414509 13.365418 0.004503 1.893663 0.999264 43.397972 118.091088 0.474541 0.420340 -1.124775 0.020168 -0.034460 0.005168 0.040261 0.034234 -0.025922 -0.020054 -0.067150 0.056937 -0.061063 0.001428 0.059635 17.019953 14.905542 -4.229314 1.535565 19.339903 0.718887 16.814416 0.000004 13 P 3.395614 0.981413 17.869824 1.413652 65.744937 0.11742804E+04 0.34939941E+05 13.292921 10.970244 0.246496 1.877828 0.999840 47.312105 146.721650 0.535628 0.384319 -1.099810 -0.034844 0.036980 -0.062167 0.080289 -0.035006 -0.024923 0.021973 0.078600 0.012528 -0.057310 -0.009077 0.066386 14.814208 12.003734 2.360798 -0.396913 15.668228 -0.797066 16.770663 0.000004 14 P 3.343074 3.462872 14.543422 1.419158 65.513978 0.11716927E+04 0.34845891E+05 13.266680 10.961353 0.245051 1.878009 0.999829 47.222601 146.438008 0.535578 0.384544 -1.099581 -0.037086 -0.036392 0.061915 0.080828 0.038547 0.026467 0.024758 0.067241 0.020526 -0.057115 -0.010407 0.067522 14.759677 12.110884 -2.366697 0.503787 15.491679 -0.987204 16.676467 -0.000001 15 P 8.061714 3.818509 3.740015 1.413652 65.744942 0.11742805E+04 0.34939947E+05 13.292921 10.970245 0.246496 1.877828 0.999840 47.312107 146.721654 0.535628 0.384319 -1.099810 -0.034844 -0.036980 0.062167 0.080289 0.035006 0.024923 0.021973 0.078601 0.012528 -0.057310 -0.009077 0.066386 14.814208 12.003734 -2.360798 0.396913 15.668228 -0.797066 16.770663 0.000004 16 P 8.009174 1.337050 7.066417 1.419158 65.513981 0.11716927E+04 0.34845894E+05 13.266680 10.961354 0.245051 1.878008 0.999829 47.222603 146.438016 0.535577 0.384544 -1.099581 -0.037086 0.036392 -0.061915 0.080828 -0.038547 -0.026467 0.024758 0.067242 0.020526 -0.057115 -0.010407 0.067522 14.759677 12.110884 2.366697 -0.503787 15.491679 -0.987205 16.676468 -0.000001 17 P 5.936586 9.216009 3.740015 1.413652 65.744936 0.11742803E+04 0.34939941E+05 13.292921 10.970244 0.246496 1.877828 0.999840 47.312105 146.721651 0.535628 0.384319 -1.099810 0.034844 -0.036980 0.062167 0.080289 -0.035006 -0.024923 0.021973 0.078601 0.012528 -0.057310 -0.009077 0.066386 14.814208 12.003734 2.360798 -0.396913 15.668228 -0.797066 16.770663 0.000004 18 P 5.989126 6.734550 7.066417 1.419158 65.513980 0.11716927E+04 0.34845893E+05 13.266680 10.961353 0.245051 1.878009 0.999829 47.222602 146.438011 0.535578 0.384544 -1.099581 0.037086 0.036392 -0.061915 0.080828 0.038547 0.026467 0.024758 0.067241 0.020526 -0.057115 -0.010407 0.067522 14.759677 12.110885 -2.366697 0.503787 15.491679 -0.987204 16.676467 -0.000001 19 P 1.270486 6.378913 17.869824 1.413652 65.744942 0.11742805E+04 0.34939946E+05 13.292921 10.970245 0.246496 1.877828 0.999840 47.312109 146.721664 0.535628 0.384319 -1.099810 0.034844 0.036980 -0.062167 0.080289 0.035006 0.024923 0.021973 0.078601 0.012528 -0.057310 -0.009077 0.066386 14.814209 12.003735 -2.360798 0.396913 15.668229 -0.797066 16.770663 0.000004 20 P 1.323026 8.860372 14.543422 1.419158 65.513987 0.11716928E+04 0.34845897E+05 13.266681 10.961354 0.245051 1.878008 0.999829 47.222606 146.438024 0.535578 0.384544 -1.099581 0.037086 -0.036392 0.061915 0.080828 -0.038547 -0.026467 0.024758 0.067242 0.020526 -0.057115 -0.010407 0.067522 14.759678 12.110885 2.366697 -0.503787 15.491679 -0.987205 16.676468 -0.000001 21 H 4.298411 9.983542 18.999370 0.182517 0.910419 0.70513980E+01 0.67705846E+02 1.621614 1.609422 -0.965755 2.454329 0.997936 3.315708 9.465057 0.463083 1.377514 -0.689512 0.001212 -0.024779 -0.001915 0.024883 0.004087 -0.007820 0.006903 -0.011800 -0.005310 -0.014141 0.003508 0.010633 1.617748 1.452306 -0.091707 -0.015600 1.929886 0.123200 1.471053 0.000002 22 H 5.082316 0.494473 19.360255 0.179137 0.855797 0.65243279E+01 0.62260194E+02 1.622899 1.599247 -1.354861 2.267847 0.992996 3.612591 10.735888 0.436621 1.470032 -0.669462 0.020049 0.007995 0.006709 0.022603 0.003923 -0.004418 0.007228 0.004580 0.001619 -0.011018 0.004259 0.006759 1.628458 1.938426 0.216639 0.032134 1.525509 -0.017072 1.421439 0.000002 23 H 4.402932 1.859509 21.253277 0.119160 0.899526 0.64214652E+01 0.60214749E+02 1.589375 1.521326 -0.920727 2.447895 0.998248 3.463592 9.761900 0.483276 1.351580 -0.692991 0.022262 0.024113 -0.007119 0.033581 0.008227 -0.005180 0.005437 -0.005482 0.018995 -0.014469 0.005079 0.009390 1.616134 1.741936 0.373607 -0.183125 1.743722 -0.113681 1.362743 0.000002 24 H 3.280268 2.584907 1.657475 0.118159 1.009829 0.74292955E+01 0.71826476E+02 1.679250 1.607686 -1.065406 2.378316 0.997080 3.487492 9.790213 0.485605 1.304627 -0.703277 0.012011 0.028237 0.024939 0.039542 0.011176 0.000293 0.007932 0.000366 0.001482 -0.013731 0.000030 0.013701 1.692685 1.463808 0.127374 0.031904 1.926354 0.335090 1.687892 0.000003 25 H 1.076936 10.187785 0.643973 0.110814 0.977004 0.71094768E+01 0.68718063E+02 1.702813 1.617715 -1.214323 2.302549 0.994535 3.740850 10.875878 0.459066 1.380376 -0.686001 -0.028889 -0.027237 0.007432 0.040394 0.014887 -0.004572 0.002059 -0.005010 -0.007943 -0.015578 -0.000946 0.016524 1.733730 1.880620 0.384052 -0.149422 1.886268 -0.070941 1.434303 0.000002 26 H 2.253726 9.415072 20.272190 0.120755 0.944896 0.68668684E+01 0.65894398E+02 1.675728 1.598235 -1.209152 2.309737 0.994844 3.699810 10.768303 0.457575 1.394935 -0.683219 -0.006063 -0.026282 -0.021411 0.034437 0.005919 -0.009076 0.007625 0.000170 0.004657 -0.015094 0.004997 0.010096 1.698017 1.464677 0.201973 0.096215 1.873161 0.401233 1.756213 0.000002 27 H 4.249884 5.254780 13.436998 0.184570 0.905398 0.70095050E+01 0.67275985E+02 1.623049 1.610596 -1.052584 2.416691 0.996883 3.317366 9.501286 0.459850 1.387768 -0.687493 0.001017 0.024260 0.002063 0.024369 -0.004095 0.007789 0.006669 -0.011578 -0.004597 -0.013953 0.003636 0.010317 1.618587 1.446271 0.082742 0.017070 1.932766 0.128016 1.476726 -0.000002 28 H 5.043121 3.951849 13.084758 0.177629 0.860163 0.65699095E+01 0.62793560E+02 1.627040 1.603571 -1.344786 2.270875 0.992888 3.624364 10.773255 0.436618 1.467737 -0.669839 0.020107 -0.007346 -0.007826 0.022792 -0.003836 0.003844 0.007391 0.004824 0.001175 -0.010881 0.004324 0.006558 1.631406 1.940259 -0.222142 -0.020075 1.525807 -0.020409 1.428152 -0.000001 29 H 4.438394 2.624472 11.157160 0.119023 0.903057 0.64572308E+01 0.60604723E+02 1.589877 1.522601 -0.917716 2.447392 0.998369 3.467922 9.762957 0.484718 1.346347 -0.694002 0.023159 -0.023830 0.006751 0.033909 -0.008370 0.004588 0.005676 -0.004484 0.020618 -0.014476 0.004667 0.009808 1.614739 1.753815 -0.377994 0.180031 1.727813 -0.108806 1.362588 -0.000002 30 H 3.336261 2.501567 9.121513 0.116324 1.007946 0.74055165E+01 0.71534715E+02 1.675916 1.604088 -1.052355 2.382815 0.997262 3.493883 9.801898 0.486645 1.302963 -0.703546 0.012858 -0.029030 -0.025703 0.040850 -0.011356 -0.000517 0.007705 0.000463 0.002526 -0.013772 0.000035 0.013737 1.688625 1.466035 -0.138596 -0.045166 1.908262 0.336214 1.691578 -0.000001 31 H 1.088135 5.651648 10.132854 0.110804 0.972132 0.70766870E+01 0.68375149E+02 1.702632 1.618179 -1.241990 2.291369 0.994072 3.747985 10.922197 0.456860 1.387569 -0.684579 -0.028543 0.025996 -0.007500 0.039328 -0.014643 0.004385 0.002291 -0.004414 -0.007884 -0.015328 -0.000864 0.016192 1.731979 1.885067 -0.387106 0.153524 1.869453 -0.073033 1.441417 -0.000001 32 H 2.226663 5.826007 12.142569 0.119343 0.943690 0.68504260E+01 0.65684995E+02 1.672938 1.595386 -1.201634 2.312622 0.995000 3.697368 10.750427 0.458471 1.393303 -0.683546 -0.007387 0.026975 0.022720 0.036033 -0.006142 0.008798 0.007007 0.000725 0.005889 -0.014653 0.004832 0.009821 1.694087 1.464600 -0.208632 -0.103384 1.861100 0.399206 1.756562 -0.000002 33 H 8.964511 5.611380 2.610469 0.182517 0.910419 0.70513994E+01 0.67705862E+02 1.621614 1.609423 -0.965755 2.454329 0.997936 3.315708 9.465057 0.463083 1.377514 -0.689512 0.001212 0.024779 0.001915 0.024883 -0.004087 0.007820 0.006903 -0.011800 -0.005310 -0.014141 0.003508 0.010633 1.617749 1.452306 0.091707 0.015600 1.929886 0.123200 1.471053 0.000002 34 H 0.416216 4.305449 2.249584 0.179137 0.855797 0.65243331E+01 0.62260253E+02 1.622899 1.599247 -1.354861 2.267847 0.992996 3.612592 10.735890 0.436621 1.470031 -0.669462 0.020049 -0.007995 -0.006709 0.022603 -0.003923 0.004418 0.007228 0.004580 0.001619 -0.011018 0.004259 0.006759 1.628458 1.938426 -0.216639 -0.032134 1.525509 -0.017072 1.421439 0.000002 35 H 9.069032 2.940413 0.356562 0.119160 0.899525 0.64214645E+01 0.60214742E+02 1.589375 1.521326 -0.920727 2.447895 0.998248 3.463592 9.761901 0.483276 1.351581 -0.692991 0.022262 -0.024113 0.007119 0.033581 -0.008227 0.005180 0.005437 -0.005482 0.018995 -0.014469 0.005079 0.009390 1.616134 1.741936 -0.373607 0.183125 1.743722 -0.113681 1.362743 0.000002 36 H 7.946368 2.215015 19.952364 0.118159 1.009829 0.74292950E+01 0.71826472E+02 1.679250 1.607687 -1.065406 2.378316 0.997080 3.487492 9.790214 0.485605 1.304627 -0.703277 0.012011 -0.028237 -0.024939 0.039542 -0.011176 -0.000293 0.007932 0.000366 0.001482 -0.013731 0.000030 0.013701 1.692685 1.463808 -0.127374 -0.031904 1.926354 0.335090 1.687892 0.000004 37 H 5.743036 5.407137 20.965866 0.110814 0.977004 0.71094780E+01 0.68718077E+02 1.702814 1.617715 -1.214323 2.302549 0.994535 3.740850 10.875878 0.459066 1.380376 -0.686001 -0.028889 0.027237 -0.007432 0.040394 -0.014887 0.004572 0.002059 -0.005010 -0.007943 -0.015578 -0.000946 0.016524 1.733730 1.880620 -0.384052 0.149422 1.886268 -0.070941 1.434303 0.000002 38 H 6.919826 6.179850 1.337649 0.120755 0.944896 0.68668676E+01 0.65894389E+02 1.675728 1.598235 -1.209152 2.309737 0.994844 3.699810 10.768304 0.457575 1.394936 -0.683219 -0.006063 0.026282 0.021411 0.034437 -0.005919 0.009076 0.007625 0.000170 0.004657 -0.015094 0.004998 0.010096 1.698017 1.464677 -0.201973 -0.096215 1.873161 0.401233 1.756213 0.000002 39 H 8.915984 10.340142 8.172841 0.184570 0.905398 0.70095050E+01 0.67275985E+02 1.623049 1.610596 -1.052585 2.416691 0.996883 3.317366 9.501286 0.459850 1.387768 -0.687493 0.001018 -0.024260 -0.002063 0.024369 0.004095 -0.007789 0.006669 -0.011578 -0.004597 -0.013953 0.003636 0.010317 1.618587 1.446271 -0.082742 -0.017070 1.932766 0.128016 1.476726 -0.000002 40 H 0.377021 0.848073 8.525081 0.177629 0.860163 0.65699103E+01 0.62793568E+02 1.627040 1.603571 -1.344786 2.270875 0.992888 3.624364 10.773254 0.436619 1.467737 -0.669839 0.020107 0.007346 0.007826 0.022792 0.003836 -0.003844 0.007391 0.004824 0.001175 -0.010881 0.004324 0.006558 1.631406 1.940259 0.222142 0.020075 1.525807 -0.020409 1.428152 -0.000001 41 H 9.104494 2.175450 10.452679 0.119023 0.903057 0.64572315E+01 0.60604729E+02 1.589876 1.522601 -0.917716 2.447392 0.998369 3.467922 9.762956 0.484718 1.346347 -0.694002 0.023159 0.023830 -0.006751 0.033909 0.008370 -0.004588 0.005676 -0.004484 0.020618 -0.014476 0.004667 0.009808 1.614738 1.753814 0.377994 -0.180031 1.727813 -0.108806 1.362587 -0.000002 42 H 8.002362 2.298355 12.488326 0.116324 1.007946 0.74055183E+01 0.71534739E+02 1.675917 1.604088 -1.052356 2.382815 0.997262 3.493883 9.801900 0.486645 1.302964 -0.703546 0.012858 0.029030 0.025703 0.040850 0.011356 0.000517 0.007705 0.000463 0.002526 -0.013772 0.000035 0.013737 1.688626 1.466035 0.138596 0.045166 1.908263 0.336214 1.691579 -0.000001 43 H 5.754235 9.943274 11.476985 0.110804 0.972132 0.70766870E+01 0.68375149E+02 1.702632 1.618179 -1.241990 2.291369 0.994072 3.747985 10.922197 0.456860 1.387569 -0.684579 -0.028543 -0.025996 0.007500 0.039328 0.014643 -0.004385 0.002291 -0.004414 -0.007884 -0.015328 -0.000864 0.016192 1.731979 1.885067 0.387106 -0.153524 1.869453 -0.073033 1.441417 -0.000001 44 H 6.892763 9.768915 9.467270 0.119343 0.943690 0.68504252E+01 0.65684987E+02 1.672938 1.595386 -1.201635 2.312622 0.995000 3.697368 10.750428 0.458471 1.393303 -0.683546 -0.007387 -0.026975 -0.022720 0.036033 0.006142 -0.008798 0.007007 0.000725 0.005889 -0.014653 0.004832 0.009821 1.694087 1.464600 0.208632 0.103384 1.861100 0.399206 1.756562 -0.000002 45 H 5.033789 0.213880 2.610469 0.182517 0.910419 0.70513981E+01 0.67705846E+02 1.621614 1.609422 -0.965755 2.454329 0.997936 3.315708 9.465057 0.463083 1.377514 -0.689512 -0.001212 0.024779 0.001915 0.024883 0.004087 -0.007821 0.006903 -0.011800 -0.005310 -0.014141 0.003508 0.010633 1.617748 1.452306 -0.091707 -0.015600 1.929886 0.123200 1.471053 0.000002 46 H 4.249884 9.702949 2.249584 0.179137 0.855797 0.65243327E+01 0.62260247E+02 1.622899 1.599247 -1.354861 2.267847 0.992996 3.612592 10.735889 0.436621 1.470031 -0.669462 -0.020049 -0.007995 -0.006709 0.022603 0.003923 -0.004418 0.007228 0.004580 0.001619 -0.011018 0.004259 0.006759 1.628458 1.938426 0.216639 0.032134 1.525509 -0.017072 1.421439 0.000002 47 H 4.929268 8.337913 0.356562 0.119160 0.899525 0.64214630E+01 0.60214722E+02 1.589374 1.521326 -0.920727 2.447895 0.998248 3.463591 9.761896 0.483276 1.351580 -0.692991 -0.022262 -0.024113 0.007119 0.033581 0.008227 -0.005180 0.005437 -0.005482 0.018995 -0.014469 0.005079 0.009390 1.616133 1.741936 0.373607 -0.183125 1.743721 -0.113681 1.362742 0.000002 48 H 6.051932 7.612515 19.952364 0.118159 1.009828 0.74292872E+01 0.71826377E+02 1.679249 1.607686 -1.065405 2.378316 0.997080 3.487490 9.790207 0.485605 1.304627 -0.703277 -0.012011 -0.028237 -0.024939 0.039542 0.011176 0.000293 0.007932 0.000366 0.001482 -0.013731 0.000030 0.013701 1.692684 1.463807 0.127374 0.031904 1.926353 0.335089 1.687891 0.000004 49 H 8.255264 0.009637 20.965866 0.110815 0.977003 0.71094753E+01 0.68718041E+02 1.702813 1.617714 -1.214322 2.302550 0.994535 3.740849 10.875873 0.459067 1.380375 -0.686002 0.028889 0.027237 -0.007432 0.040394 0.014887 -0.004572 0.002059 -0.005010 -0.007943 -0.015578 -0.000946 0.016524 1.733729 1.880619 0.384051 -0.149422 1.886267 -0.070941 1.434303 0.000002 50 H 7.078474 0.782350 1.337649 0.120755 0.944895 0.68668628E+01 0.65894337E+02 1.675728 1.598235 -1.209152 2.309737 0.994844 3.699809 10.768303 0.457575 1.394936 -0.683218 0.006063 0.026282 0.021411 0.034437 0.005919 -0.009076 0.007625 0.000170 0.004657 -0.015094 0.004997 0.010096 1.698017 1.464677 0.201973 0.096215 1.873161 0.401233 1.756213 0.000002 51 H 5.082316 4.942642 8.172841 0.184570 0.905397 0.70095003E+01 0.67275933E+02 1.623049 1.610595 -1.052584 2.416691 0.996883 3.317365 9.501284 0.459850 1.387769 -0.687493 -0.001018 -0.024260 -0.002063 0.024369 -0.004095 0.007789 0.006669 -0.011578 -0.004597 -0.013953 0.003636 0.010317 1.618587 1.446270 0.082742 0.017070 1.932765 0.128016 1.476726 -0.000002 52 H 4.289079 6.245573 8.525081 0.177629 0.860163 0.65699103E+01 0.62793568E+02 1.627040 1.603571 -1.344786 2.270875 0.992888 3.624364 10.773254 0.436619 1.467737 -0.669839 -0.020107 0.007346 0.007826 0.022792 -0.003836 0.003844 0.007391 0.004824 0.001175 -0.010881 0.004324 0.006558 1.631406 1.940259 -0.222142 -0.020075 1.525807 -0.020409 1.428152 -0.000001 53 H 4.893806 7.572950 10.452679 0.119023 0.903057 0.64572315E+01 0.60604729E+02 1.589876 1.522601 -0.917716 2.447392 0.998369 3.467922 9.762956 0.484718 1.346347 -0.694002 -0.023159 0.023830 -0.006751 0.033909 -0.008370 0.004588 0.005676 -0.004484 0.020618 -0.014476 0.004667 0.009808 1.614738 1.753814 -0.377994 0.180031 1.727813 -0.108806 1.362587 -0.000002 54 H 5.995938 7.695855 12.488326 0.116325 1.007946 0.74055141E+01 0.71534688E+02 1.675916 1.604087 -1.052355 2.382815 0.997262 3.493882 9.801896 0.486645 1.302963 -0.703546 -0.012858 0.029030 0.025703 0.040850 -0.011356 -0.000517 0.007705 0.000463 0.002526 -0.013772 0.000035 0.013737 1.688625 1.466035 -0.138596 -0.045166 1.908262 0.336214 1.691578 -0.000001 55 H 8.244065 4.545774 11.476985 0.110805 0.972132 0.70766847E+01 0.68375119E+02 1.702632 1.618179 -1.241989 2.291369 0.994072 3.747984 10.922193 0.456860 1.387569 -0.684579 0.028543 -0.025996 0.007500 0.039328 -0.014643 0.004385 0.002291 -0.004414 -0.007884 -0.015328 -0.000864 0.016192 1.731978 1.885067 -0.387106 0.153524 1.869452 -0.073033 1.441417 -0.000001 56 H 7.105537 4.371415 9.467270 0.119343 0.943690 0.68504260E+01 0.65684995E+02 1.672938 1.595386 -1.201634 2.312622 0.995000 3.697368 10.750427 0.458471 1.393303 -0.683546 0.007387 -0.026975 -0.022720 0.036033 -0.006142 0.008798 0.007007 0.000725 0.005889 -0.014653 0.004832 0.009821 1.694087 1.464600 -0.208632 -0.103384 1.861100 0.399206 1.756562 -0.000002 57 H 0.367689 4.586042 18.999370 0.182517 0.910419 0.70513976E+01 0.67705842E+02 1.621614 1.609423 -0.965755 2.454329 0.997936 3.315708 9.465058 0.463083 1.377515 -0.689512 -0.001212 -0.024779 -0.001915 0.024883 -0.004087 0.007820 0.006903 -0.011800 -0.005310 -0.014141 0.003508 0.010633 1.617749 1.452306 0.091707 0.015600 1.929886 0.123200 1.471053 0.000002 58 H 8.915984 5.891973 19.360255 0.179137 0.855797 0.65243271E+01 0.62260186E+02 1.622899 1.599247 -1.354861 2.267847 0.992996 3.612591 10.735889 0.436621 1.470032 -0.669462 -0.020049 0.007995 0.006709 0.022603 -0.003923 0.004418 0.007228 0.004580 0.001619 -0.011018 0.004259 0.006759 1.628458 1.938426 -0.216639 -0.032134 1.525509 -0.017072 1.421439 0.000002 59 H 0.263168 7.257009 21.253277 0.119160 0.899525 0.64214608E+01 0.60214702E+02 1.589375 1.521326 -0.920727 2.447895 0.998248 3.463591 9.761899 0.483276 1.351581 -0.692991 -0.022262 0.024113 -0.007119 0.033581 -0.008227 0.005180 0.005437 -0.005482 0.018995 -0.014469 0.005079 0.009390 1.616134 1.741936 -0.373607 0.183125 1.743722 -0.113681 1.362743 0.000002 60 H 1.385832 7.982407 1.657475 0.118159 1.009829 0.74292906E+01 0.71826416E+02 1.679249 1.607686 -1.065405 2.378316 0.997080 3.487491 9.790209 0.485605 1.304627 -0.703277 -0.012011 0.028237 0.024939 0.039542 -0.011176 -0.000293 0.007932 0.000366 0.001482 -0.013731 0.000030 0.013701 1.692684 1.463807 -0.127374 -0.031904 1.926353 0.335089 1.687891 0.000003 61 H 3.589164 4.790285 0.643973 0.110815 0.977003 0.71094712E+01 0.68717995E+02 1.702813 1.617714 -1.214322 2.302550 0.994535 3.740848 10.875871 0.459066 1.380376 -0.686002 0.028889 -0.027237 0.007432 0.040394 -0.014887 0.004572 0.002059 -0.005010 -0.007943 -0.015578 -0.000946 0.016524 1.733729 1.880619 -0.384051 0.149422 1.886267 -0.070941 1.434303 0.000002 62 H 2.412374 4.017572 20.272190 0.120755 0.944895 0.68668636E+01 0.65894345E+02 1.675728 1.598235 -1.209152 2.309737 0.994844 3.699809 10.768302 0.457575 1.394936 -0.683218 0.006063 -0.026282 -0.021411 0.034437 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9.512829 7.910173 0.310395 2.121837 0.996532 29.956478 79.935553 0.692541 0.349129 -1.150883 0.072771 0.021864 -0.017912 0.078067 -0.003143 -0.000168 0.006133 0.027616 -0.056367 -0.021070 -0.002504 0.023574 10.511004 12.169715 -6.303423 -0.740329 12.268494 0.835063 7.094802 0.000002 159 O 5.025390 6.586923 5.862317 -0.821446 45.352686 0.83768546E+03 0.22496266E+05 10.061072 8.906039 -0.180893 1.934275 0.997160 32.143895 89.273801 0.642329 0.355074 -1.142245 -0.022341 -0.027404 -0.004629 0.035658 0.010237 -0.003238 -0.001001 -0.002255 -0.052223 -0.017824 -0.001410 0.019235 10.988711 9.254122 -1.165948 3.104242 7.513708 0.121477 16.198302 0.000003 160 O 6.218045 8.183889 7.448912 -0.780032 40.452064 0.71982704E+03 0.18542762E+05 9.229956 8.219121 0.212153 2.091182 0.995603 30.123443 80.946284 0.675625 0.351928 -1.149068 0.052155 0.041459 0.042467 0.079009 -0.000612 -0.004116 0.014745 -0.009000 -0.017567 -0.016070 -0.001293 0.017363 9.916125 6.107348 -0.481451 0.500937 16.180899 0.339418 7.460127 -0.000000 161 O 8.731206 5.252285 13.800475 -0.561818 32.125039 0.50698470E+03 0.11971348E+05 7.858257 6.861917 0.591778 2.246611 0.998505 27.066718 69.771652 0.744784 0.348279 -1.151375 -0.023767 -0.012070 -0.017443 0.031856 -0.026918 -0.006337 -0.049774 0.018243 -0.137323 -0.077336 0.018390 0.058946 8.426743 9.916479 -1.975103 3.368520 7.797125 -0.810667 7.566624 -0.000003 162 O 7.755991 7.214871 14.227918 -0.578567 35.619111 0.53874818E+03 0.12927902E+05 8.496358 7.110727 0.493196 2.201901 0.998389 27.693885 72.180309 0.725254 0.351944 -1.147319 0.014901 -0.016478 -0.049291 0.054066 0.034725 -0.035741 0.027990 -0.038976 -0.018916 -0.069077 0.024662 0.044415 9.370010 6.553724 0.567599 1.668711 9.254207 4.228290 12.302100 -0.000000 163 O 0.271567 6.280315 16.676745 -0.822440 45.458070 0.84445252E+03 0.22717178E+05 10.073512 8.937766 -0.168188 1.937288 0.997309 32.208832 89.448006 0.641820 0.354743 -1.142837 -0.029730 -0.024270 -0.003381 0.038527 0.010955 0.000024 -0.001546 0.003499 -0.037209 -0.012619 -0.004709 0.017328 10.994208 9.408440 -1.300344 3.111383 7.656755 -0.008770 15.917428 0.000004 164 O 2.551423 5.663394 17.476525 -0.777398 43.265592 0.68030003E+03 0.17291785E+05 9.654791 7.968239 0.281707 2.112312 0.996361 30.019509 80.325604 0.688512 0.349990 -1.149794 0.068128 0.016272 -0.026687 0.074956 0.000413 -0.005065 0.006990 0.022611 -0.047966 -0.019679 -0.000348 0.020027 10.718732 12.179856 -6.575089 -0.815904 12.596360 0.904569 7.379979 0.000006 165 O 1.569676 7.803558 18.274793 -0.774534 39.773494 0.70709026E+03 0.18139867E+05 9.132616 8.151357 0.257929 2.107850 0.995883 30.014709 80.579978 0.677533 0.352384 -1.148296 0.054997 0.039047 0.041621 0.079257 0.001701 -0.004142 0.014034 -0.006352 -0.019279 -0.016613 0.001160 0.015453 9.809396 6.038937 -0.185444 0.518239 15.933542 0.424619 7.455710 0.000006 166 O 3.161749 7.514092 3.368326 -0.577355 35.981806 0.54724632E+03 0.13184721E+05 8.568096 7.177639 0.474638 2.194380 0.998460 27.784195 72.586822 0.720122 0.353030 -1.146312 0.016539 -0.008240 -0.052757 0.055900 0.036241 -0.038803 0.027895 -0.047267 -0.018193 -0.073640 0.026040 0.047599 9.468704 6.638125 0.685547 1.745285 9.369978 4.230437 12.398008 0.000005 167 O 4.143497 5.549318 2.941963 -0.562755 31.705882 0.50318384E+03 0.11856263E+05 7.776801 6.824660 0.609882 2.250135 0.998635 27.101322 69.728603 0.748890 0.347110 -1.152636 -0.024953 -0.013803 -0.018611 0.034052 -0.029814 -0.003581 -0.051634 0.017914 -0.140485 -0.079214 0.015389 0.063825 8.325487 9.839566 -1.908259 3.296640 7.651496 -0.702187 7.485398 0.000005 168 O 2.661543 9.520254 14.868001 -0.775270 42.387375 0.67207475E+03 0.17025215E+05 9.512829 7.910173 0.310395 2.121837 0.996532 29.956478 79.935554 0.692541 0.349129 -1.150883 0.072771 -0.021864 0.017912 0.078067 0.003143 0.000168 0.006133 0.027616 -0.056367 -0.021070 -0.002504 0.023574 10.511004 12.169715 6.303423 0.740329 12.268494 0.835063 7.094802 0.000002 169 O 0.359290 9.007999 15.747522 -0.821446 45.352696 0.83768570E+03 0.22496274E+05 10.061074 8.906040 -0.180894 1.934274 0.997160 32.143899 89.273818 0.642328 0.355074 -1.142245 -0.022341 0.027404 0.004629 0.035658 -0.010238 0.003238 -0.001001 -0.002255 -0.052223 -0.017824 -0.001410 0.019235 10.988713 9.254124 1.165948 -3.104243 7.513710 0.121477 16.198305 0.000003 170 O 1.551945 7.411033 14.160927 -0.780032 40.452063 0.71982702E+03 0.18542761E+05 9.229956 8.219120 0.212153 2.091182 0.995603 30.123443 80.946282 0.675625 0.351928 -1.149068 0.052155 -0.041459 -0.042467 0.079009 0.000612 0.004116 0.014745 -0.009000 -0.017567 -0.016070 -0.001293 0.017363 9.916124 6.107347 0.481451 -0.500936 16.180898 0.339418 7.460127 -0.000000 171 O 4.065106 10.342637 7.809364 -0.561818 32.125045 0.50698491E+03 0.11971354E+05 7.858259 6.861919 0.591778 2.246611 0.998505 27.066717 69.771650 0.744784 0.348279 -1.151375 -0.023767 0.012070 0.017443 0.031856 0.026918 0.006337 -0.049774 0.018243 -0.137323 -0.077336 0.018390 0.058946 8.426744 9.916484 1.975103 -3.368522 7.797123 -0.810667 7.566626 -0.000003 172 O 3.089891 8.380051 7.381921 -0.578567 35.619115 0.53874813E+03 0.12927901E+05 8.496359 7.110727 0.493196 2.201901 0.998389 27.693885 72.180311 0.725254 0.351944 -1.147319 0.014901 0.016478 0.049291 0.054066 -0.034725 0.035741 0.027990 -0.038976 -0.018916 -0.069077 0.024662 0.044415 9.370012 6.553725 -0.567602 -1.668714 9.254208 4.228293 12.302104 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000341 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= 6928 The rms potential error without charges in kcal/mol is= 6.47880 The rms potential error with partial charges in kcal/mol is= 0.49780 The RRMSE value at monopole order= 0.07684 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.51237 The RRMSE value at monopole order with cloud penetration is= 0.07908 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.31754 The RRMSE value at dipole order= 0.04901 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29034 The RRMSE value at dipole order with cloud penetration= 0.04481 ****************************************************** 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.