60 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.064900 0.000000 0.000000 }, { 0.000000 7.064900 0.000000 }, { 0.000000 0.000000 19.775000 }] Zn 0.000000 0.000000 14.268453 0.884509 Zn 3.532450 3.532450 4.380954 0.884509 Zn 3.532450 3.532450 15.394047 0.884509 Zn 0.000000 0.000000 5.506546 0.884509 H 5.650507 5.650507 18.766475 0.142434 H 1.414393 1.414393 18.766475 0.142433 H 4.946843 2.118057 8.878975 0.142433 H 2.118057 4.946843 8.878975 0.142433 H 4.946843 2.118057 10.896025 0.142431 H 2.118057 4.946843 10.896025 0.142431 H 5.650507 5.650507 1.008525 0.142431 H 1.414393 1.414393 1.008525 0.142431 C 0.000000 0.000000 19.031460 0.118345 C 3.532450 3.532450 9.143960 0.118345 C 3.532450 3.532450 10.631040 0.118343 C 0.000000 0.000000 0.743540 0.118342 C 6.228416 6.228416 18.321538 -0.177541 C 6.264447 6.264447 16.927400 0.148110 C 5.398290 5.398290 16.039503 0.563140 C 0.836484 0.836484 18.321538 -0.177540 C 0.800453 0.800453 16.927400 0.148110 C 1.666610 1.666610 16.039503 0.563140 C 4.368934 2.695966 8.434038 -0.177540 C 4.332903 2.731997 7.039900 0.148110 C 5.199060 1.865840 6.152003 0.563140 C 2.695966 4.368934 8.434038 -0.177540 C 2.731997 4.332903 7.039900 0.148110 C 1.865840 5.199060 6.152003 0.563140 C 4.368934 2.695966 11.340963 -0.177540 C 4.332903 2.731997 12.735100 0.148110 C 5.199060 1.865840 13.622997 0.563140 C 2.695966 4.368934 11.340963 -0.177539 C 2.731997 4.332903 12.735100 0.148110 C 1.865840 5.199060 13.622997 0.563140 C 6.228416 6.228416 1.453462 -0.177540 C 6.264447 6.264447 2.847600 0.148110 C 5.398290 5.398290 3.735498 0.563140 C 0.836484 0.836484 1.453462 -0.177539 C 0.800453 0.800453 2.847600 0.148109 C 1.666610 1.666610 3.735498 0.563140 N 0.000000 0.000000 16.286690 -0.264422 N 3.532450 3.532450 6.399190 -0.264422 N 3.532450 3.532450 13.375810 -0.264422 N 0.000000 0.000000 3.488310 -0.264422 O 4.611967 4.611967 16.599135 -0.508159 O 5.545240 5.545240 14.817407 -0.537198 O 2.452933 2.452933 16.599135 -0.508159 O 1.519660 1.519660 14.817407 -0.537198 O 5.985383 1.079517 6.711635 -0.508159 O 5.052110 2.012790 4.929908 -0.537198 O 1.079517 5.985383 6.711635 -0.508159 O 2.012790 5.052110 4.929908 -0.537198 O 5.985383 1.079517 13.063365 -0.508159 O 5.052110 2.012790 14.845093 -0.537198 O 1.079517 5.985383 13.063365 -0.508159 O 2.012790 5.052110 14.845093 -0.537198 O 4.611967 4.611967 3.175865 -0.508159 O 5.545240 5.545240 4.957593 -0.537198 O 2.452933 2.452933 3.175865 -0.508159 O 1.519660 1.519660 4.957593 -0.537198 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 0.000000 0.000000 14.268453 0.884509 88.646229 0.18681723E+04 0.59346668E+05 16.375809 14.222050 0.215265 1.941468 0.996257 45.669296 124.038481 0.474884 0.406012 -1.141139 0.000000 0.000000 -0.098713 0.098713 0.029473 -0.000000 -0.000000 0.000000 -0.117299 -0.039100 -0.009923 0.049023 18.791079 20.419257 -5.537272 0.000000 20.419257 -0.000000 15.534723 0.000005 2 Zn 3.532450 3.532450 4.380954 0.884509 88.646193 0.18681723E+04 0.59346669E+05 16.375805 14.222050 0.215265 1.941468 0.996257 45.669295 124.038480 0.474884 0.406012 -1.141139 0.000000 0.000000 -0.098713 0.098713 -0.029473 -0.000000 -0.000000 0.000000 -0.117299 -0.039100 -0.009923 0.049023 18.791069 20.419239 5.537256 -0.000001 20.419239 -0.000001 15.534729 0.000004 3 Zn 3.532450 3.532450 15.394047 0.884509 88.646228 0.18681720E+04 0.59346659E+05 16.375809 14.222049 0.215264 1.941468 0.996257 45.669293 124.038473 0.474884 0.406012 -1.141139 0.000000 0.000000 0.098713 0.098713 -0.029473 -0.000000 -0.000000 -0.000000 -0.117299 -0.039100 -0.009923 0.049023 18.791080 20.419258 5.537273 0.000000 20.419258 0.000001 15.534725 0.000004 4 Zn 0.000000 0.000000 5.506546 0.884509 88.646200 0.18681721E+04 0.59346661E+05 16.375806 14.222049 0.215264 1.941468 0.996257 45.669293 124.038474 0.474884 0.406012 -1.141139 0.000000 0.000000 0.098713 0.098713 0.029473 -0.000000 0.000000 0.000000 -0.117299 -0.039100 -0.009923 0.049023 18.791072 20.419244 -5.537255 0.000000 20.419244 0.000000 15.534729 0.000005 5 H 5.650507 5.650507 18.766475 0.142434 1.006558 0.72050883E+01 0.68262178E+02 1.599000 1.523983 -1.083595 2.383972 0.997840 3.210522 8.562334 0.534826 1.208794 -0.725904 -0.022211 -0.022211 0.018089 0.036247 0.007184 -0.007872 -0.007872 0.000000 -0.000261 -0.008147 -0.007141 0.015288 1.617770 1.545702 0.307489 -0.163458 1.545702 -0.163458 1.761907 0.000002 6 H 1.414393 1.414393 18.766475 0.142433 1.006559 0.72050932E+01 0.68262231E+02 1.599000 1.523984 -1.083595 2.383972 0.997840 3.210523 8.562335 0.534827 1.208794 -0.725904 0.022211 0.022211 0.018089 0.036247 0.007184 0.007872 0.007872 0.000000 -0.000261 -0.008147 -0.007141 0.015288 1.617771 1.545702 0.307489 0.163458 1.545702 0.163458 1.761907 0.000002 7 H 4.946843 2.118057 8.878975 0.142433 1.006559 0.72050920E+01 0.68262216E+02 1.599000 1.523983 -1.083595 2.383972 0.997840 3.210523 8.562334 0.534827 1.208794 -0.725904 0.022211 -0.022211 0.018089 0.036247 -0.007184 0.007872 -0.007872 -0.000000 -0.000261 -0.008147 -0.007141 0.015288 1.617770 1.545702 -0.307489 0.163458 1.545702 -0.163458 1.761907 0.000002 8 H 2.118057 4.946843 8.878975 0.142433 1.006559 0.72050932E+01 0.68262231E+02 1.599000 1.523984 -1.083595 2.383972 0.997840 3.210523 8.562335 0.534827 1.208794 -0.725904 -0.022211 0.022211 0.018089 0.036247 -0.007184 -0.007872 0.007872 0.000000 -0.000261 -0.008147 -0.007141 0.015288 1.617771 1.545702 -0.307489 -0.163458 1.545702 0.163458 1.761907 0.000002 9 H 4.946843 2.118057 10.896025 0.142431 1.006562 0.72051221E+01 0.68262576E+02 1.599004 1.523987 -1.083599 2.383970 0.997840 3.210528 8.562354 0.534826 1.208795 -0.725904 0.022211 -0.022211 -0.018089 0.036247 -0.007184 -0.007872 0.007872 -0.000000 -0.000261 -0.008147 -0.007141 0.015288 1.617775 1.545706 -0.307490 -0.163459 1.545706 0.163459 1.761913 0.000002 10 H 2.118057 4.946843 10.896025 0.142431 1.006562 0.72051210E+01 0.68262560E+02 1.599004 1.523987 -1.083598 2.383970 0.997840 3.210528 8.562352 0.534826 1.208794 -0.725904 -0.022211 0.022211 -0.018089 0.036247 -0.007184 0.007872 -0.007872 0.000000 -0.000261 -0.008147 -0.007141 0.015288 1.617774 1.545705 -0.307490 0.163459 1.545705 -0.163459 1.761912 0.000002 11 H 5.650507 5.650507 1.008525 0.142431 1.006562 0.72051191E+01 0.68262544E+02 1.599004 1.523987 -1.083599 2.383970 0.997840 3.210528 8.562355 0.534825 1.208795 -0.725904 -0.022211 -0.022211 -0.018089 0.036247 0.007184 0.007872 0.007872 -0.000000 -0.000261 -0.008147 -0.007141 0.015288 1.617775 1.545706 0.307490 0.163459 1.545706 0.163459 1.761912 0.000002 12 H 1.414393 1.414393 1.008525 0.142431 1.006562 0.72051192E+01 0.68262541E+02 1.599004 1.523987 -1.083598 2.383970 0.997840 3.210528 8.562353 0.534826 1.208794 -0.725904 0.022211 0.022211 -0.018089 0.036247 0.007184 -0.007872 -0.007872 0.000000 -0.000261 -0.008147 -0.007141 0.015288 1.617774 1.545706 0.307490 -0.163459 1.545706 -0.163459 1.761911 0.000002 13 C 0.000000 0.000000 19.031460 0.118345 36.240183 0.37138762E+03 0.83175231E+04 9.519035 6.385218 0.038012 2.034320 0.999117 25.188033 68.589589 0.664331 0.411676 -1.077084 -0.000000 -0.000000 -0.006450 0.006450 -0.003543 -0.000000 0.000000 -0.000000 -0.010733 -0.003578 -0.001754 0.005331 12.634779 7.452745 2.705771 -0.000000 7.452745 -0.000000 22.998847 -0.000012 14 C 3.532450 3.532450 9.143960 0.118345 36.240184 0.37138758E+03 0.83175221E+04 9.519035 6.385217 0.038012 2.034320 0.999117 25.188032 68.589584 0.664331 0.411676 -1.077084 0.000000 -0.000000 -0.006450 0.006450 0.003543 0.000000 0.000000 0.000000 -0.010733 -0.003578 -0.001754 0.005331 12.634779 7.452745 -2.705770 0.000000 7.452745 -0.000000 22.998848 -0.000012 15 C 3.532450 3.532450 10.631040 0.118343 36.240238 0.37138821E+03 0.83175393E+04 9.519045 6.385223 0.038013 2.034320 0.999117 25.188045 68.589625 0.664330 0.411676 -1.077084 0.000000 0.000000 0.006450 0.006450 0.003543 -0.000000 -0.000000 0.000000 -0.010733 -0.003578 -0.001754 0.005332 12.634795 7.452749 -2.705770 0.000000 7.452749 -0.000000 22.998887 -0.000011 16 C 0.000000 0.000000 0.743540 0.118342 36.240216 0.37138800E+03 0.83175336E+04 9.519041 6.385221 0.038012 2.034320 0.999117 25.188046 68.589632 0.664330 0.411676 -1.077084 -0.000000 0.000000 0.006450 0.006450 -0.003543 -0.000000 0.000000 0.000000 -0.010733 -0.003578 -0.001754 0.005331 12.634788 7.452750 2.705773 0.000000 7.452750 0.000000 22.998863 -0.000012 17 C 6.228416 6.228416 18.321538 -0.177541 34.615825 0.43036780E+03 0.10077187E+05 9.230399 6.929202 0.127398 2.019492 0.999568 29.143060 83.203680 0.625243 0.418367 -1.064558 0.002812 0.002812 -0.005644 0.006904 -0.036699 -0.023647 -0.023647 -0.000000 -0.097905 -0.060506 0.007490 0.053017 10.912492 7.584171 2.887230 1.694904 7.584171 1.694904 17.569134 -0.000010 18 C 6.264447 6.264447 16.927400 0.148110 33.563329 0.36643817E+03 0.82350635E+04 9.210202 6.496382 -0.043045 2.020079 0.999283 25.254233 70.437622 0.631054 0.431891 -1.057034 0.050971 0.050971 0.012914 0.073231 -0.051662 -0.012702 -0.012702 0.000000 -0.138950 -0.057460 -0.017360 0.074820 11.471983 9.917039 5.202289 1.971422 9.917039 1.971422 14.581871 -0.000002 19 C 5.398290 5.398290 16.039503 0.563140 22.447305 0.25186488E+03 0.52100749E+04 7.322494 5.602606 0.039681 2.073389 0.999497 22.220224 61.607912 0.633557 0.467352 -1.025186 -0.043989 -0.043989 -0.038683 0.073256 -0.096497 -0.003828 -0.003828 0.000000 -0.181373 -0.069507 -0.057219 0.126726 8.613894 8.783997 4.710146 1.223969 8.783997 1.223969 8.273687 0.000003 20 C 0.836484 0.836484 18.321538 -0.177540 34.615806 0.43036753E+03 0.10077179E+05 9.230394 6.929199 0.127399 2.019492 0.999568 29.143052 83.203643 0.625243 0.418367 -1.064558 -0.002812 -0.002812 -0.005644 0.006904 -0.036699 0.023647 0.023647 -0.000000 -0.097905 -0.060506 0.007490 0.053017 10.912486 7.584167 2.887229 -1.694902 7.584167 -1.694902 17.569122 -0.000010 21 C 0.800453 0.800453 16.927400 0.148110 33.563332 0.36643824E+03 0.82350651E+04 9.210201 6.496382 -0.043045 2.020079 0.999283 25.254235 70.437624 0.631054 0.431890 -1.057034 -0.050971 -0.050971 0.012914 0.073231 -0.051662 0.012702 0.012702 -0.000000 -0.138950 -0.057460 -0.017360 0.074820 11.471983 9.917039 5.202289 -1.971421 9.917039 -1.971421 14.581870 -0.000002 22 C 1.666610 1.666610 16.039503 0.563140 22.447300 0.25186481E+03 0.52100733E+04 7.322493 5.602606 0.039681 2.073390 0.999497 22.220220 61.607899 0.633557 0.467352 -1.025186 0.043989 0.043989 -0.038683 0.073256 -0.096497 0.003828 0.003828 -0.000000 -0.181373 -0.069508 -0.057219 0.126726 8.613893 8.783996 4.710145 -1.223968 8.783996 -1.223968 8.273686 0.000003 23 C 4.368934 2.695966 8.434038 -0.177540 34.615822 0.43036774E+03 0.10077185E+05 9.230398 6.929201 0.127399 2.019492 0.999568 29.143059 83.203671 0.625243 0.418367 -1.064558 -0.002812 0.002812 -0.005644 0.006904 0.036699 0.023647 -0.023647 0.000000 -0.097905 -0.060506 0.007490 0.053017 10.912490 7.584169 -2.887229 -1.694903 7.584169 1.694903 17.569131 -0.000010 24 C 4.332903 2.731997 7.039900 0.148110 33.563326 0.36643817E+03 0.82350631E+04 9.210201 6.496382 -0.043045 2.020079 0.999283 25.254232 70.437617 0.631054 0.431891 -1.057034 -0.050971 0.050971 0.012914 0.073231 0.051662 0.012702 -0.012702 0.000000 -0.138950 -0.057460 -0.017360 0.074820 11.471982 9.917037 -5.202288 -1.971421 9.917037 1.971421 14.581871 -0.000002 25 C 5.199060 1.865840 6.152003 0.563140 22.447286 0.25186463E+03 0.52100686E+04 7.322489 5.602604 0.039681 2.073390 0.999497 22.220222 61.607904 0.633557 0.467352 -1.025186 0.043989 -0.043989 -0.038683 0.073256 0.096497 0.003828 -0.003828 0.000000 -0.181373 -0.069508 -0.057219 0.126726 8.613888 8.783990 -4.710141 -1.223966 8.783990 1.223966 8.273683 0.000003 26 C 2.695966 4.368934 8.434038 -0.177540 34.615810 0.43036757E+03 0.10077180E+05 9.230395 6.929199 0.127399 2.019492 0.999568 29.143054 83.203647 0.625243 0.418367 -1.064558 0.002812 -0.002812 -0.005644 0.006904 0.036699 -0.023647 0.023647 0.000000 -0.097905 -0.060506 0.007490 0.053017 10.912486 7.584167 -2.887229 1.694902 7.584167 -1.694902 17.569123 -0.000010 27 C 2.731997 4.332903 7.039900 0.148110 33.563326 0.36643817E+03 0.82350634E+04 9.210202 6.496382 -0.043045 2.020079 0.999283 25.254232 70.437619 0.631053 0.431891 -1.057034 0.050971 -0.050971 0.012914 0.073231 0.051662 -0.012702 0.012702 0.000000 -0.138950 -0.057460 -0.017360 0.074820 11.471982 9.917037 -5.202288 1.971421 9.917037 -1.971421 14.581872 -0.000002 28 C 1.865840 5.199060 6.152003 0.563140 22.447285 0.25186463E+03 0.52100685E+04 7.322489 5.602604 0.039681 2.073389 0.999497 22.220222 61.607905 0.633557 0.467352 -1.025186 -0.043989 0.043989 -0.038683 0.073256 0.096497 -0.003828 0.003828 -0.000000 -0.181373 -0.069507 -0.057219 0.126726 8.613888 8.783990 -4.710141 1.223966 8.783990 -1.223966 8.273683 0.000003 29 C 4.368934 2.695966 11.340963 -0.177540 34.615792 0.43036719E+03 0.10077169E+05 9.230391 6.929195 0.127399 2.019492 0.999568 29.143044 83.203614 0.625243 0.418367 -1.064558 -0.002812 0.002812 0.005644 0.006904 0.036699 -0.023647 0.023647 -0.000000 -0.097905 -0.060506 0.007490 0.053016 10.912482 7.584162 -2.887226 1.694897 7.584162 -1.694897 17.569122 -0.000010 30 C 4.332903 2.731997 12.735100 0.148110 33.563323 0.36643799E+03 0.82350585E+04 9.210200 6.496380 -0.043045 2.020079 0.999283 25.254234 70.437625 0.631054 0.431890 -1.057034 -0.050971 0.050971 -0.012914 0.073231 0.051662 -0.012702 0.012702 -0.000000 -0.138950 -0.057460 -0.017360 0.074820 11.471982 9.917036 -5.202287 1.971420 9.917036 -1.971420 14.581873 -0.000002 31 C 5.199060 1.865840 13.622997 0.563140 22.447303 0.25186486E+03 0.52100745E+04 7.322494 5.602607 0.039681 2.073389 0.999497 22.220222 61.607907 0.633557 0.467352 -1.025186 0.043989 -0.043989 0.038683 0.073256 0.096497 -0.003828 0.003828 0.000000 -0.181373 -0.069508 -0.057219 0.126726 8.613894 8.783997 -4.710145 1.223969 8.783997 -1.223969 8.273688 0.000003 32 C 2.695966 4.368934 11.340963 -0.177539 34.615780 0.43036702E+03 0.10077164E+05 9.230388 6.929194 0.127400 2.019492 0.999568 29.143038 83.203588 0.625243 0.418367 -1.064558 0.002812 -0.002812 0.005644 0.006904 0.036699 0.023647 -0.023647 0.000000 -0.097905 -0.060506 0.007490 0.053016 10.912479 7.584160 -2.887225 -1.694896 7.584160 1.694896 17.569115 -0.000010 33 C 2.731997 4.332903 12.735100 0.148110 33.563325 0.36643802E+03 0.82350591E+04 9.210200 6.496380 -0.043045 2.020079 0.999283 25.254235 70.437624 0.631054 0.431890 -1.057034 0.050971 -0.050971 -0.012914 0.073231 0.051662 0.012702 -0.012702 0.000000 -0.138950 -0.057460 -0.017360 0.074820 11.471981 9.917035 -5.202287 -1.971420 9.917035 1.971420 14.581872 -0.000002 34 C 1.865840 5.199060 13.622997 0.563140 22.447306 0.25186490E+03 0.52100754E+04 7.322494 5.602606 0.039681 2.073389 0.999497 22.220224 61.607909 0.633557 0.467352 -1.025186 -0.043989 0.043989 0.038683 0.073256 0.096497 0.003828 -0.003828 0.000000 -0.181373 -0.069507 -0.057219 0.126726 8.613894 8.783997 -4.710145 -1.223969 8.783996 1.223969 8.273688 0.000003 35 C 6.228416 6.228416 1.453462 -0.177540 34.615780 0.43036710E+03 0.10077167E+05 9.230390 6.929195 0.127399 2.019492 0.999568 29.143042 83.203610 0.625243 0.418367 -1.064558 0.002812 0.002812 0.005644 0.006904 -0.036699 0.023647 0.023647 -0.000000 -0.097905 -0.060506 0.007490 0.053017 10.912480 7.584164 2.887228 -1.694897 7.584164 -1.694897 17.569111 -0.000010 36 C 6.264447 6.264447 2.847600 0.148110 33.563330 0.36643836E+03 0.82350686E+04 9.210202 6.496384 -0.043045 2.020079 0.999283 25.254236 70.437630 0.631053 0.431890 -1.057034 0.050971 0.050971 -0.012914 0.073231 -0.051662 0.012702 0.012702 -0.000000 -0.138950 -0.057460 -0.017360 0.074820 11.471981 9.917033 5.202283 -1.971418 9.917033 -1.971418 14.581878 -0.000002 37 C 5.398290 5.398290 3.735498 0.563140 22.447289 0.25186483E+03 0.52100738E+04 7.322490 5.602606 0.039680 2.073389 0.999497 22.220225 61.607915 0.633557 0.467352 -1.025186 -0.043989 -0.043989 0.038683 0.073256 -0.096497 0.003828 0.003828 -0.000000 -0.181373 -0.069508 -0.057219 0.126726 8.613886 8.783986 4.710136 -1.223963 8.783986 -1.223963 8.273687 0.000003 38 C 0.836484 0.836484 1.453462 -0.177539 34.615767 0.43036694E+03 0.10077162E+05 9.230386 6.929193 0.127400 2.019492 0.999568 29.143037 83.203584 0.625243 0.418367 -1.064558 -0.002812 -0.002812 0.005644 0.006904 -0.036699 -0.023647 -0.023647 0.000000 -0.097905 -0.060506 0.007490 0.053016 10.912475 7.584161 2.887227 1.694897 7.584161 1.694897 17.569103 -0.000010 39 C 0.800453 0.800453 2.847600 0.148109 33.563332 0.36643839E+03 0.82350694E+04 9.210202 6.496384 -0.043045 2.020079 0.999283 25.254237 70.437632 0.631053 0.431891 -1.057034 -0.050971 -0.050971 -0.012914 0.073231 -0.051662 -0.012702 -0.012702 0.000000 -0.138950 -0.057460 -0.017360 0.074820 11.471981 9.917033 5.202283 1.971419 9.917033 1.971419 14.581878 -0.000002 40 C 1.666610 1.666610 3.735498 0.563140 22.447284 0.25186477E+03 0.52100722E+04 7.322489 5.602605 0.039681 2.073390 0.999497 22.220221 61.607900 0.633557 0.467352 -1.025186 0.043989 0.043989 0.038683 0.073256 -0.096497 -0.003828 -0.003828 -0.000000 -0.181373 -0.069508 -0.057219 0.126726 8.613885 8.783984 4.710135 1.223963 8.783984 1.223963 8.273686 0.000003 41 N 0.000000 0.000000 16.286690 -0.264422 39.048254 0.51055371E+03 0.12322070E+05 9.575088 7.303002 -0.130378 1.964412 0.999086 28.601068 79.597002 0.647845 0.391735 -1.095767 0.000000 -0.000000 0.134507 0.134507 -0.027348 -0.000000 0.000000 0.000000 -0.256931 -0.085644 0.015474 0.070169 11.252055 11.519808 6.289271 -0.000000 11.519808 -0.000000 10.716549 -0.000002 42 N 3.532450 3.532450 6.399190 -0.264422 39.048246 0.51055360E+03 0.12322067E+05 9.575086 7.303001 -0.130378 1.964412 0.999086 28.601067 79.596998 0.647845 0.391735 -1.095767 -0.000000 -0.000000 0.134507 0.134507 0.027348 0.000000 0.000000 0.000000 -0.256930 -0.085643 0.015474 0.070169 11.252052 11.519804 -6.289268 0.000000 11.519804 -0.000000 10.716548 -0.000001 43 N 3.532450 3.532450 13.375810 -0.264422 39.048262 0.51055374E+03 0.12322071E+05 9.575089 7.303002 -0.130378 1.964412 0.999086 28.601068 79.597000 0.647845 0.391735 -1.095767 0.000000 0.000000 -0.134507 0.134507 0.027348 0.000000 0.000000 -0.000000 -0.256931 -0.085644 0.015474 0.070169 11.252057 11.519809 -6.289272 -0.000000 11.519809 0.000000 10.716553 -0.000002 44 N 0.000000 0.000000 3.488310 -0.264422 39.048242 0.51055366E+03 0.12322069E+05 9.575086 7.303002 -0.130378 1.964412 0.999086 28.601070 79.597012 0.647845 0.391735 -1.095767 0.000000 -0.000000 -0.134507 0.134507 -0.027348 0.000000 -0.000000 0.000000 -0.256931 -0.085644 0.015474 0.070169 11.252050 11.519800 6.289265 0.000000 11.519800 0.000000 10.716551 -0.000002 45 O 4.611967 4.611967 16.599135 -0.508159 30.201174 0.41775146E+03 0.94121845E+04 7.602759 6.210373 0.592115 2.264236 0.998480 25.917059 65.575727 0.785208 0.346217 -1.151379 0.006272 0.006272 -0.037231 0.038273 0.020488 -0.017322 -0.017322 0.000000 -0.220906 -0.078068 0.016330 0.061738 8.769960 10.082778 5.312205 0.459634 10.082778 0.459634 6.144323 0.000002 46 O 5.545240 5.545240 14.817407 -0.537198 30.645841 0.53141802E+03 0.12717395E+05 7.703842 7.132229 0.552445 2.235044 0.997275 27.168587 70.878525 0.713015 0.358960 -1.140865 -0.006646 -0.006646 0.008104 0.012410 -0.069227 -0.031746 -0.031746 0.000000 0.112070 -0.102334 0.050549 0.051786 7.980498 7.181036 1.959424 -0.077564 7.181036 -0.077564 9.579423 -0.000006 47 O 2.452933 2.452933 16.599135 -0.508159 30.201163 0.41775130E+03 0.94121797E+04 7.602757 6.210372 0.592115 2.264236 0.998480 25.917055 65.575711 0.785209 0.346217 -1.151379 -0.006272 -0.006272 -0.037231 0.038273 0.020488 0.017322 0.017322 -0.000000 -0.220906 -0.078068 0.016330 0.061738 8.769957 10.082775 5.312203 -0.459633 10.082775 -0.459633 6.144321 0.000002 48 O 1.519660 1.519660 14.817407 -0.537198 30.645838 0.53141795E+03 0.12717393E+05 7.703841 7.132228 0.552445 2.235044 0.997275 27.168586 70.878519 0.713015 0.358960 -1.140865 0.006646 0.006646 0.008104 0.012410 -0.069227 0.031746 0.031746 0.000000 0.112070 -0.102334 0.050549 0.051786 7.980498 7.181035 1.959424 0.077564 7.181035 0.077564 9.579422 -0.000006 49 O 5.985383 1.079517 6.711635 -0.508159 30.201165 0.41775138E+03 0.94121820E+04 7.602758 6.210372 0.592115 2.264236 0.998480 25.917056 65.575715 0.785208 0.346217 -1.151379 -0.006272 0.006272 -0.037231 0.038273 -0.020488 0.017322 -0.017322 -0.000000 -0.220906 -0.078068 0.016330 0.061738 8.769957 10.082774 -5.312202 -0.459632 10.082774 0.459632 6.144322 0.000003 50 O 5.052110 2.012790 4.929908 -0.537198 30.645818 0.53141739E+03 0.12717376E+05 7.703837 7.132224 0.552444 2.235044 0.997275 27.168583 70.878509 0.713015 0.358960 -1.140865 0.006646 -0.006646 0.008103 0.012410 0.069227 0.031746 -0.031746 0.000000 0.112071 -0.102334 0.050549 0.051786 7.980494 7.181031 -1.959424 0.077564 7.181032 -0.077564 9.579419 -0.000006 51 O 1.079517 5.985383 6.711635 -0.508159 30.201166 0.41775140E+03 0.94121827E+04 7.602757 6.210372 0.592115 2.264236 0.998480 25.917058 65.575719 0.785209 0.346217 -1.151379 0.006272 -0.006272 -0.037231 0.038273 -0.020488 -0.017322 0.017322 -0.000000 -0.220906 -0.078068 0.016330 0.061738 8.769957 10.082774 -5.312202 0.459632 10.082774 -0.459632 6.144322 0.000003 52 O 2.012790 5.052110 4.929908 -0.537198 30.645823 0.53141750E+03 0.12717380E+05 7.703839 7.132225 0.552444 2.235044 0.997275 27.168585 70.878518 0.713015 0.358960 -1.140865 -0.006646 0.006646 0.008103 0.012410 0.069227 -0.031746 0.031746 -0.000000 0.112071 -0.102334 0.050549 0.051786 7.980495 7.181033 -1.959424 -0.077564 7.181032 0.077564 9.579420 -0.000006 53 O 5.985383 1.079517 13.063365 -0.508159 30.201158 0.41775124E+03 0.94121782E+04 7.602756 6.210371 0.592116 2.264236 0.998480 25.917054 65.575707 0.785209 0.346217 -1.151379 -0.006272 0.006272 0.037231 0.038273 -0.020488 -0.017322 0.017322 0.000000 -0.220906 -0.078068 0.016330 0.061738 8.769956 10.082774 -5.312202 0.459634 10.082774 -0.459634 6.144320 0.000002 54 O 5.052110 2.012790 14.845093 -0.537198 30.645836 0.53141790E+03 0.12717391E+05 7.703841 7.132228 0.552444 2.235044 0.997275 27.168583 70.878513 0.713015 0.358960 -1.140865 0.006646 -0.006646 -0.008103 0.012410 0.069227 -0.031746 0.031746 -0.000000 0.112070 -0.102334 0.050549 0.051786 7.980498 7.181035 -1.959424 -0.077564 7.181035 0.077564 9.579423 -0.000006 55 O 1.079517 5.985383 13.063365 -0.508159 30.201156 0.41775122E+03 0.94121775E+04 7.602755 6.210371 0.592116 2.264236 0.998480 25.917055 65.575707 0.785209 0.346217 -1.151379 0.006272 -0.006272 0.037231 0.038273 -0.020488 0.017322 -0.017322 -0.000000 -0.220906 -0.078068 0.016330 0.061738 8.769955 10.082773 -5.312202 -0.459633 10.082773 0.459633 6.144319 0.000002 56 O 2.012790 5.052110 14.845093 -0.537198 30.645839 0.53141797E+03 0.12717393E+05 7.703841 7.132228 0.552444 2.235043 0.997275 27.168586 70.878520 0.713015 0.358960 -1.140865 -0.006646 0.006646 -0.008103 0.012410 0.069227 0.031746 -0.031746 0.000000 0.112071 -0.102334 0.050549 0.051786 7.980498 7.181036 -1.959424 0.077564 7.181035 -0.077564 9.579423 -0.000006 57 O 4.611967 4.611967 3.175865 -0.508159 30.201160 0.41775150E+03 0.94121853E+04 7.602757 6.210373 0.592116 2.264236 0.998480 25.917055 65.575712 0.785208 0.346217 -1.151379 0.006272 0.006272 0.037231 0.038273 0.020488 0.017322 0.017322 0.000000 -0.220906 -0.078068 0.016330 0.061738 8.769954 10.082769 5.312197 -0.459631 10.082769 -0.459631 6.144324 0.000003 58 O 5.545240 5.545240 4.957593 -0.537198 30.645828 0.53141757E+03 0.12717382E+05 7.703839 7.132225 0.552445 2.235044 0.997275 27.168588 70.878526 0.713015 0.358960 -1.140865 -0.006646 -0.006646 -0.008104 0.012410 -0.069227 0.031746 0.031746 0.000000 0.112071 -0.102334 0.050549 0.051786 7.980495 7.181033 1.959424 0.077564 7.181033 0.077564 9.579420 -0.000006 59 O 2.452933 2.452933 3.175865 -0.508159 30.201149 0.41775134E+03 0.94121806E+04 7.602754 6.210372 0.592117 2.264236 0.998480 25.917053 65.575699 0.785209 0.346217 -1.151379 -0.006272 -0.006272 0.037231 0.038273 0.020488 -0.017322 -0.017322 -0.000000 -0.220905 -0.078068 0.016330 0.061738 8.769951 10.082765 5.312195 0.459630 10.082765 0.459630 6.144322 0.000003 60 O 1.519660 1.519660 4.957593 -0.537198 30.645821 0.53141744E+03 0.12717378E+05 7.703838 7.132225 0.552445 2.235044 0.997275 27.168584 70.878514 0.713015 0.358960 -1.140865 0.006646 0.006646 -0.008103 0.012410 -0.069227 -0.031746 -0.031746 0.000000 0.112071 -0.102335 0.050549 0.051786 7.980495 7.181032 1.959423 -0.077564 7.181032 -0.077564 9.579419 -0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000121 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= 15958 The rms potential error without charges in kcal/mol is= 3.92619 The rms potential error with partial charges in kcal/mol is= 0.50372 The RRMSE value at monopole order= 0.12830 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.46611 The RRMSE value at monopole order with cloud penetration is= 0.11872 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.53410 The RRMSE value at dipole order= 0.13604 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.49311 The RRMSE value at dipole order with cloud penetration= 0.12560 ****************************************************** 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.