114 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.951800 0.000000 0.000000 }, { 1.144508 11.519383 0.000000 }, { 1.851351 4.548926 14.760594 }] Zn 7.071917 10.961926 1.656139 0.945958 Zn 5.875742 5.106383 13.104455 0.945954 H 8.300892 7.186500 0.342446 0.117609 H 9.936728 9.257002 14.618892 0.101116 H 2.026083 8.825009 0.575663 0.109388 H 5.700180 3.847098 1.886404 0.129034 H 5.496930 6.189562 2.609673 0.123474 H 7.590045 7.602762 12.667542 0.109712 H 9.071424 10.088913 6.414954 0.105890 H 8.787142 8.894380 8.373685 0.111937 H 5.533987 8.724964 4.983177 0.118823 H 4.646767 8.881809 14.418148 0.117609 H 3.010931 6.811307 0.141702 0.101115 H 10.921576 7.243300 14.184931 0.109387 H 7.247479 12.221211 12.874190 0.129034 H 7.450729 9.878747 12.150921 0.123474 H 5.357614 8.465547 2.093052 0.109712 H 3.876235 5.979396 8.345640 0.105890 H 4.160517 7.173929 6.386909 0.111937 H 7.413672 7.343345 9.777417 0.118823 H 10.868091 11.355738 2.907837 0.287156 H 8.548253 3.095712 3.470216 0.165508 H 9.595673 2.668478 2.338078 0.143139 H 8.245622 1.831376 2.537346 0.164073 H 10.325229 1.980392 4.456223 0.083207 H 10.127029 12.651910 4.639255 0.106288 H 3.187854 1.583141 2.101909 0.177808 H 2.247357 2.237821 3.220762 0.141362 H 4.159924 12.385888 3.521878 0.149450 H 0.948888 1.152284 1.589716 0.107983 H 2.864898 11.303382 1.881976 0.111891 H 2.678883 11.372632 4.969892 0.092736 H 11.228083 10.603687 5.005317 0.101861 H 3.019695 9.083961 4.623018 0.162023 H 2.046399 9.113211 3.353607 0.161135 H 3.446329 9.886580 3.306373 0.156452 H 2.079568 4.712571 11.852757 0.287156 H 4.399406 12.972597 11.290378 0.165508 H 3.351986 13.399831 12.422516 0.143138 H 4.702037 14.236933 12.223248 0.164072 H 2.622430 14.087917 10.304371 0.083208 H 2.820630 3.416399 10.121339 0.106288 H 9.759805 14.485168 12.658685 0.177808 H 10.700302 13.830488 11.539832 0.141363 H 8.787735 3.682421 11.238716 0.149450 H 11.998771 14.916025 13.170878 0.107983 H 10.082761 4.764927 12.878618 0.111891 H 10.268776 4.695677 9.790702 0.092736 H 1.719576 5.464622 9.755277 0.101861 H 9.927964 6.984348 10.137576 0.162023 H 10.901260 6.955098 11.406987 0.161135 H 9.501330 6.181729 11.454221 0.156452 C 9.420769 9.523367 0.909253 0.581114 C 10.018977 8.196286 0.516621 -0.032325 C 9.246073 7.099100 0.305544 -0.160513 C 9.815876 5.814170 0.030997 0.075084 C 10.884514 9.198642 14.579039 -0.146746 C 1.479578 8.060196 0.441342 -0.126360 C 5.862367 1.758311 0.233217 0.595714 C 5.747235 3.248371 -0.033949 -0.023286 C 5.675024 4.143976 0.984532 -0.165006 C 5.556022 5.584437 0.676035 0.080977 C 5.484068 6.481377 1.706325 -0.145219 C 7.554902 8.242749 13.368670 -0.100542 C 7.538297 10.267468 4.217102 0.566458 C 7.328105 9.517956 5.504226 -0.013148 C 8.291360 9.559945 6.530087 -0.122774 C 8.125149 8.850553 7.693222 -0.160347 C 6.964391 8.052647 7.885109 0.081320 C 6.186533 8.755393 5.672496 -0.177361 C 3.526890 6.544942 13.851341 0.581113 C 2.928682 7.872023 14.243973 -0.032326 C 3.701586 8.969209 14.455050 -0.160513 C 1.280432 5.705213 -0.030997 0.075083 C 2.063145 6.869667 0.181555 -0.146731 C 11.468081 8.008113 14.319252 -0.126345 C 7.085292 14.309998 14.527377 0.595714 C 5.349073 8.271012 0.033949 -0.023286 C 7.272635 11.924333 13.776062 -0.165007 C 7.391637 10.483872 14.084559 0.080978 C 7.463591 9.586932 13.054269 -0.145219 C 5.392757 7.825560 1.391924 -0.100542 C 5.409362 5.800841 10.543492 0.566458 C 5.619554 6.550353 9.256368 -0.013148 C 4.656299 6.508364 8.230507 -0.122775 C 4.822510 7.217756 7.067372 -0.160346 C 5.983268 8.015662 6.875485 0.081320 C 6.761126 7.312916 9.088098 -0.177362 C 8.948530 2.338012 2.996401 -0.454067 C 9.642636 1.450351 3.973552 -0.017433 C 2.562566 1.393615 2.832558 -0.462374 C 2.532467 12.137800 2.298224 -0.020720 C 2.025580 10.873048 4.417846 -0.015885 C 2.692846 9.630647 3.877608 -0.459984 C 3.999129 13.730297 11.764193 -0.454067 C 3.305023 14.617958 10.787042 -0.017433 C 10.385093 14.674694 11.928036 -0.462375 C 10.415192 3.930509 12.462370 -0.020720 C 10.922079 5.195261 10.342748 -0.015885 C 10.254813 6.437662 10.882986 -0.459984 O 8.128845 9.578983 0.828069 -0.594519 O 10.142955 10.445963 1.282696 -0.563729 O 6.035762 1.381198 1.439158 -0.546676 O 7.654057 5.530318 14.024040 -0.563318 O 6.546334 10.348008 3.431838 -0.568541 O 8.669699 10.749406 3.994217 -0.579269 O 4.818814 6.489326 13.932525 -0.594518 O 2.804704 5.622346 13.477898 -0.563729 O 6.911897 14.687111 13.321436 -0.546675 O 5.293602 10.537991 0.736554 -0.563319 O 6.401325 5.720301 11.328756 -0.568541 O 4.277960 5.318903 10.766377 -0.579269 N 1.500835 11.779736 3.349179 -0.045550 N 1.495024 4.288573 11.411415 -0.045549 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 7.071917 10.961926 1.656139 0.945958 89.643215 0.18651821E+04 0.59535642E+05 16.803874 14.421193 -0.034317 1.863818 0.998742 45.773797 126.747028 0.458921 0.418131 -1.126924 -0.040370 -0.008311 0.005244 0.041549 -0.002752 0.006985 0.021606 -0.010424 -0.058629 -0.031491 0.006100 0.025391 20.332736 17.764997 -3.621206 1.745872 23.299230 -5.144874 19.933980 0.000002 2 Zn 5.875742 5.106383 13.104455 0.945954 89.643240 0.18651832E+04 0.59535693E+05 16.803892 14.421209 -0.034325 1.863816 0.998742 45.773794 126.747110 0.458920 0.418132 -1.126924 0.040370 0.008310 -0.005244 0.041549 -0.002752 0.006985 0.021606 -0.010424 -0.058628 -0.031491 0.006100 0.025391 20.332755 17.765016 -3.621208 1.745877 23.299248 -5.144880 19.934002 0.000002 3 H 8.300892 7.186500 0.342446 0.117609 1.074075 0.79714907E+01 0.79620439E+02 1.838304 1.728751 -1.512569 2.161439 0.990795 3.995848 11.972762 0.436179 1.405907 -0.680000 -0.035544 0.004584 0.002090 0.035899 0.002544 0.000190 0.002585 0.008237 -0.026556 -0.009544 0.000232 0.009312 1.901780 2.603646 -0.095711 -0.047711 1.752760 0.054011 1.348935 -0.000002 4 H 9.936728 9.257002 14.618892 0.101116 1.132020 0.81133799E+01 0.81223921E+02 1.878043 1.721425 -1.569900 2.113115 0.991618 4.152669 12.371182 0.446703 1.369637 -0.685907 -0.031484 0.002137 0.001348 0.031585 -0.001645 0.000200 0.003855 -0.003292 -0.043310 -0.015068 0.005016 0.010053 1.982005 2.922086 -0.069587 -0.032832 1.663367 0.033903 1.360564 -0.000002 5 H 2.026083 8.825009 0.575663 0.109388 1.019770 0.74105530E+01 0.72172818E+02 1.737703 1.639230 -1.048274 2.374103 0.996604 3.724397 10.770383 0.462511 1.359755 -0.690514 0.025851 0.030491 0.002218 0.040036 0.010754 0.000171 0.000173 0.005883 -0.045260 -0.015089 -0.003606 0.018694 1.807006 1.803940 0.357819 0.080490 2.171594 0.175494 1.445483 -0.000001 6 H 5.700180 3.847098 1.886404 0.129034 1.143934 0.87914871E+01 0.87521073E+02 1.749668 1.691445 -1.079252 2.372584 0.997655 3.365912 9.195163 0.504163 1.220351 -0.724340 0.000539 -0.013757 0.034788 0.037413 0.000169 -0.001380 -0.001279 -0.007393 0.041420 -0.010679 -0.003302 0.013981 1.758298 1.490801 -0.036987 0.028110 1.797148 -0.243088 1.986945 -0.000002 7 H 5.496930 6.189562 2.609673 0.123474 1.078431 0.78710507E+01 0.75729795E+02 1.640749 1.568482 -0.838365 2.484397 0.999304 3.187596 8.381793 0.543144 1.172080 -0.736433 0.001533 -0.009705 0.034949 0.036304 -0.001282 -0.000708 0.000289 -0.024772 0.032651 -0.017910 0.006983 0.010927 1.648418 1.325303 -0.024610 0.011819 1.535953 -0.138035 2.083998 -0.000002 8 H 7.590045 7.602762 12.667542 0.109712 1.059915 0.75520581E+01 0.74127805E+02 1.795999 1.662285 -1.321092 2.241768 0.994464 3.888352 11.402793 0.454793 1.372071 -0.686838 -0.002261 -0.023590 -0.030646 0.038740 -0.002741 -0.001069 0.000567 -0.011833 0.036434 -0.012627 0.000396 0.012231 1.889539 1.519905 -0.019085 -0.014759 2.121766 0.533444 2.026947 -0.000002 9 H 9.071424 10.088913 6.414954 0.105890 1.281192 0.93785935E+01 0.94491824E+02 1.841745 1.707084 -1.130746 2.325083 0.996942 3.550227 9.624874 0.521731 1.165208 -0.735826 0.031200 0.019701 -0.000869 0.036910 0.010520 0.011278 -0.001322 0.017627 -0.010430 -0.015800 -0.003895 0.019695 1.893873 2.190224 0.526034 -0.231140 1.747415 -0.243230 1.743979 -0.000001 10 H 8.787142 8.894380 8.373685 0.111937 1.220329 0.88218952E+01 0.87076878E+02 1.757574 1.639115 -0.954089 2.418657 0.998130 3.331361 8.787851 0.543347 1.142058 -0.743405 0.025697 0.005157 0.024760 0.036056 0.015154 0.005628 -0.007385 0.016124 0.010836 -0.022266 0.006796 0.015470 1.811657 1.856303 0.039454 0.482474 1.425643 -0.109848 2.153025 -0.000002 11 H 5.533987 8.724964 4.983177 0.118823 1.054108 0.75237812E+01 0.73194196E+02 1.740514 1.622384 -1.217725 2.298491 0.995552 3.669049 10.435981 0.479914 1.311905 -0.700150 -0.022431 -0.001841 -0.028860 0.036598 0.007406 0.006564 0.001869 0.007391 0.012031 -0.010571 -0.001298 0.011868 1.817429 1.861995 0.011121 0.446422 1.410935 -0.142414 2.179356 -0.000002 12 H 4.646767 8.881809 14.418148 0.117609 1.074076 0.79714997E+01 0.79620553E+02 1.838305 1.728752 -1.512570 2.161439 0.990795 3.995851 11.972774 0.436179 1.405907 -0.680000 0.035544 -0.004584 -0.002090 0.035899 0.002544 0.000190 0.002585 0.008237 -0.026556 -0.009543 0.000232 0.009312 1.901781 2.603648 -0.095711 -0.047711 1.752761 0.054011 1.348935 -0.000002 13 H 3.010931 6.811307 0.141702 0.101115 1.132028 0.81134434E+01 0.81224724E+02 1.878053 1.721431 -1.569901 2.113114 0.991618 4.152685 12.371246 0.446702 1.369637 -0.685907 0.031484 -0.002137 -0.001348 0.031585 -0.001645 0.000200 0.003855 -0.003292 -0.043311 -0.015069 0.005016 0.010053 1.982016 2.922108 -0.069588 -0.032833 1.663373 0.033903 1.360568 -0.000002 14 H 10.921576 7.243300 14.184931 0.109387 1.019777 0.74106122E+01 0.72173530E+02 1.737710 1.639236 -1.048278 2.374099 0.996604 3.724410 10.770426 0.462511 1.359753 -0.690515 -0.025851 -0.030491 -0.002218 0.040036 0.010754 0.000171 0.000173 0.005883 -0.045261 -0.015089 -0.003605 0.018694 1.807014 1.803948 0.357824 0.080491 2.171606 0.175495 1.445487 -0.000002 15 H 7.247479 12.221211 12.874190 0.129034 1.143934 0.87914888E+01 0.87521099E+02 1.749668 1.691446 -1.079253 2.372583 0.997655 3.365912 9.195165 0.504163 1.220351 -0.724340 -0.000539 0.013757 -0.034788 0.037414 0.000169 -0.001380 -0.001279 -0.007393 0.041420 -0.010679 -0.003302 0.013981 1.758299 1.490802 -0.036987 0.028110 1.797149 -0.243088 1.986945 -0.000002 16 H 7.450729 9.878747 12.150921 0.123474 1.078430 0.78710407E+01 0.75729672E+02 1.640748 1.568480 -0.838365 2.484397 0.999304 3.187594 8.381785 0.543144 1.172080 -0.736433 -0.001533 0.009705 -0.034949 0.036304 -0.001282 -0.000708 0.000289 -0.024771 0.032651 -0.017910 0.006983 0.010927 1.648417 1.325302 -0.024610 0.011818 1.535952 -0.138035 2.083996 -0.000002 17 H 5.357614 8.465547 2.093052 0.109712 1.059915 0.75520615E+01 0.74127846E+02 1.795999 1.662285 -1.321092 2.241768 0.994464 3.888353 11.402796 0.454793 1.372071 -0.686839 0.002261 0.023590 0.030646 0.038740 -0.002741 -0.001069 0.000567 -0.011833 0.036434 -0.012627 0.000396 0.012231 1.889540 1.519905 -0.019084 -0.014759 2.121766 0.533444 2.026947 -0.000002 18 H 3.876235 5.979396 8.345640 0.105890 1.281192 0.93785988E+01 0.94491902E+02 1.841746 1.707085 -1.130746 2.325083 0.996942 3.550228 9.624882 0.521730 1.165209 -0.735826 -0.031200 -0.019701 0.000869 0.036910 0.010520 0.011278 -0.001322 0.017627 -0.010430 -0.015800 -0.003895 0.019695 1.893875 2.190226 0.526035 -0.231140 1.747416 -0.243230 1.743981 -0.000002 19 H 4.160517 7.173929 6.386909 0.111937 1.220330 0.88219024E+01 0.87076972E+02 1.757576 1.639116 -0.954089 2.418657 0.998130 3.331362 8.787857 0.543346 1.142059 -0.743405 -0.025697 -0.005157 -0.024760 0.036055 0.015154 0.005628 -0.007386 0.016124 0.010835 -0.022266 0.006796 0.015470 1.811658 1.856304 0.039454 0.482475 1.425644 -0.109848 2.153027 -0.000002 20 H 7.413672 7.343345 9.777417 0.118823 1.054108 0.75237824E+01 0.73194210E+02 1.740514 1.622384 -1.217726 2.298491 0.995552 3.669049 10.435981 0.479914 1.311905 -0.700150 0.022431 0.001841 0.028860 0.036598 0.007406 0.006564 0.001869 0.007391 0.012031 -0.010571 -0.001298 0.011869 1.817429 1.861995 0.011121 0.446422 1.410935 -0.142414 2.179356 -0.000002 21 H 10.868091 11.355738 2.907837 0.287156 0.468636 0.29109937E+01 0.22940560E+02 1.134879 1.107982 -1.139243 2.440535 0.999864 2.743016 7.663530 0.491459 1.581451 -0.650552 -0.022227 -0.013572 -0.014355 0.029737 -0.002496 -0.001782 -0.005714 -0.004673 -0.015224 -0.008500 0.000696 0.007804 1.158526 1.236539 0.151438 0.135795 1.124377 0.113165 1.114662 -0.000003 22 H 8.548253 3.095712 3.470216 0.165508 0.918778 0.64731536E+01 0.58630249E+02 1.415289 1.370933 -0.692771 2.560601 0.999986 2.846282 6.993720 0.621087 1.088799 -0.758812 -0.007518 0.009107 0.007714 0.014105 -0.004824 0.000264 0.000317 -0.003937 0.008307 -0.006611 0.002773 0.003838 1.426502 1.309454 -0.288808 -0.116931 1.662464 0.231972 1.307587 0.000000 23 H 9.595673 2.668478 2.338078 0.143139 1.033895 0.79753502E+01 0.78320094E+02 1.695484 1.652221 -1.066090 2.367569 0.998001 3.529131 9.916407 0.485920 1.283564 -0.707633 0.013493 0.002685 -0.010355 0.017219 0.003286 -0.002044 -0.002182 0.008105 -0.003551 -0.005187 -0.001534 0.006721 1.704711 1.768363 0.130546 -0.377277 1.587484 -0.309836 1.758288 0.000001 24 H 8.245622 1.831376 2.537346 0.164073 0.948594 0.71048496E+01 0.68618974E+02 1.674815 1.616669 -1.274053 2.289203 0.994872 3.612139 10.475963 0.459725 1.379490 -0.686543 -0.012336 -0.013997 -0.005733 0.019519 0.000427 0.001956 -0.001182 0.000425 0.008804 -0.002759 -0.001110 0.003870 1.699688 1.978566 0.279897 0.371706 1.593194 0.120363 1.527304 -0.000000 25 H 10.325229 1.980392 4.456223 0.083207 1.186298 0.93302313E+01 0.92359937E+02 1.648206 1.622284 -0.690866 2.518129 0.999472 3.352843 8.541115 0.584955 1.057773 -0.766270 0.017731 0.032262 0.012371 0.038836 -0.000422 0.005731 0.012342 -0.008872 -0.018775 -0.015408 0.000197 0.015211 1.642558 1.757949 0.244168 0.222641 1.605200 0.219619 1.564526 0.000004 26 H 10.127029 12.651910 4.639255 0.106288 1.259683 0.97805793E+01 0.98910885E+02 1.788321 1.717121 -0.956251 2.409544 0.997407 3.433845 9.123221 0.535745 1.130495 -0.746436 -0.038831 -0.003458 0.018696 0.043236 -0.006808 -0.013803 0.001976 0.001416 0.006290 -0.014195 -0.002569 0.016764 1.814328 1.934457 0.208972 -0.443263 1.630055 -0.217139 1.878473 0.000002 27 H 3.187854 1.583141 2.101909 0.177808 0.911549 0.64908564E+01 0.61456668E+02 1.659657 1.568409 -1.138808 2.369800 0.995900 3.444665 9.980571 0.455189 1.421175 -0.679587 0.012523 0.000700 -0.017990 0.021931 0.004664 -0.002594 0.000460 0.004248 0.002964 -0.006095 0.000582 0.005512 1.713028 1.907736 0.181666 -0.513433 1.422197 -0.201825 1.809150 -0.000001 28 H 2.247357 2.237821 3.220762 0.141362 1.076763 0.82729900E+01 0.80274388E+02 1.616414 1.586007 -0.834415 2.472683 0.999632 3.197769 8.335271 0.553621 1.140195 -0.744483 -0.007899 0.012741 -0.000156 0.014992 -0.003320 0.001442 0.004982 -0.001652 -0.022807 -0.009867 0.001945 0.007922 1.613517 1.511348 -0.176351 -0.127112 1.929736 0.239698 1.399467 0.000001 29 H 4.159924 12.385888 3.521878 0.149450 1.124235 0.87319841E+01 0.86909985E+02 1.743884 1.692913 -0.970646 2.421847 0.998328 3.366138 9.239421 0.499991 1.230800 -0.721727 0.009260 -0.014136 0.006050 0.017949 0.001965 0.006386 -0.003638 -0.002887 -0.003117 -0.008838 0.002939 0.005898 1.757926 1.762127 -0.206861 0.272684 1.713948 -0.370896 1.797704 0.000001 30 H 0.948888 1.152284 1.589716 0.107983 0.947593 0.72011110E+01 0.69716541E+02 1.665898 1.622514 -1.085376 2.357626 0.994301 3.744004 10.837684 0.461488 1.370910 -0.688271 -0.009047 0.021508 -0.031349 0.039079 -0.000442 0.002638 -0.009821 0.016085 0.007323 -0.014882 0.004865 0.010018 1.694102 1.565882 -0.222529 0.190447 1.706047 -0.383573 1.810377 0.000005 31 H 2.864898 11.303382 1.881976 0.111891 0.973675 0.74743617E+01 0.72922075E+02 1.688060 1.647122 -1.007729 2.395237 0.995719 3.709928 10.724314 0.461224 1.361159 -0.690605 0.022770 -0.027171 -0.021272 0.041343 -0.000817 -0.009490 0.007603 -0.010869 -0.002541 -0.013621 0.000530 0.013091 1.720488 1.568416 -0.245381 -0.135953 2.046825 0.210610 1.546222 0.000004 32 H 2.678883 11.372632 4.969892 0.092736 1.212963 0.97386017E+01 0.98033845E+02 1.723689 1.700768 -0.688758 2.529177 0.999590 3.369364 8.828921 0.546263 1.113846 -0.751860 0.031922 0.006744 0.020293 0.038423 0.001950 0.014689 -0.000212 -0.002179 0.005094 -0.015089 0.000319 0.014770 1.717206 1.811681 0.215584 0.295976 1.616283 0.156967 1.723653 0.000004 33 H 11.228083 10.603687 5.005317 0.101861 1.147488 0.86205507E+01 0.84975184E+02 1.711828 1.634402 -0.905505 2.434174 0.997990 3.451750 9.231864 0.534731 1.162021 -0.736922 -0.025776 -0.024192 0.020843 0.041038 0.000099 -0.006422 -0.010861 -0.001236 0.017730 -0.011660 -0.003325 0.014985 1.747633 2.031860 0.176717 -0.464435 1.466094 -0.202686 1.744945 0.000003 34 H 3.019695 9.083961 4.623018 0.162023 0.933231 0.64419256E+01 0.59108027E+02 1.510942 1.427727 -0.720431 2.548323 0.999964 3.016278 7.812731 0.562560 1.186605 -0.732226 0.005082 -0.005972 0.012153 0.014463 -0.005691 0.001004 -0.000173 -0.004088 0.008005 -0.007432 0.002488 0.004944 1.553161 1.423760 -0.252403 0.292545 1.493527 -0.393829 1.742196 0.000001 35 H 2.046399 9.113211 3.353607 0.161135 1.063219 0.81585893E+01 0.80140920E+02 1.709969 1.660219 -0.891616 2.469538 0.999007 3.292537 9.090698 0.492176 1.266913 -0.713799 -0.016787 -0.005170 -0.009315 0.019882 0.001413 0.001490 0.003818 0.005988 -0.014297 -0.007061 0.000810 0.006251 1.723987 1.805723 0.280882 0.352024 1.676224 0.292980 1.690014 0.000001 36 H 3.446329 9.886580 3.306373 0.156452 0.885034 0.64986774E+01 0.61534142E+02 1.617899 1.561821 -1.107339 2.367055 0.996090 3.562304 10.313434 0.459564 1.407566 -0.681391 0.015270 0.008716 -0.011982 0.021277 0.002238 -0.008303 -0.000300 -0.000292 -0.002408 -0.008783 0.000305 0.008478 1.645306 1.903076 0.039948 -0.350911 1.445685 -0.122686 1.587158 0.000001 37 H 2.079568 4.712571 11.852757 0.287156 0.468637 0.29109957E+01 0.22940580E+02 1.134880 1.107983 -1.139243 2.440535 0.999864 2.743017 7.663533 0.491459 1.581451 -0.650552 0.022227 0.013572 0.014355 0.029737 -0.002496 -0.001782 -0.005714 -0.004673 -0.015224 -0.008500 0.000696 0.007804 1.158526 1.236540 0.151438 0.135795 1.124377 0.113165 1.114662 -0.000004 38 H 4.399406 12.972597 11.290378 0.165508 0.918778 0.64731554E+01 0.58630272E+02 1.415290 1.370933 -0.692772 2.560601 0.999986 2.846282 6.993721 0.621087 1.088800 -0.758812 0.007518 -0.009107 -0.007714 0.014106 -0.004824 0.000264 0.000317 -0.003937 0.008307 -0.006611 0.002773 0.003838 1.426502 1.309454 -0.288808 -0.116931 1.662464 0.231972 1.307588 0.000001 39 H 3.351986 13.399831 12.422516 0.143138 1.033895 0.79753460E+01 0.78320040E+02 1.695484 1.652220 -1.066088 2.367570 0.998001 3.529130 9.916402 0.485920 1.283564 -0.707633 -0.013493 -0.002685 0.010355 0.017219 0.003286 -0.002044 -0.002182 0.008105 -0.003551 -0.005187 -0.001534 0.006721 1.704711 1.768362 0.130546 -0.377277 1.587483 -0.309836 1.758287 0.000001 40 H 4.702037 14.236933 12.223248 0.164072 0.948595 0.71048587E+01 0.68619081E+02 1.674816 1.616670 -1.274053 2.289203 0.994872 3.612141 10.475969 0.459725 1.379490 -0.686544 0.012336 0.013997 0.005733 0.019519 0.000427 0.001956 -0.001182 0.000425 0.008804 -0.002759 -0.001110 0.003870 1.699689 1.978567 0.279897 0.371707 1.593195 0.120364 1.527305 -0.000000 41 H 2.622430 14.087917 10.304371 0.083208 1.186294 0.93301864E+01 0.92359375E+02 1.648202 1.622279 -0.690862 2.518131 0.999472 3.352836 8.541090 0.584956 1.057772 -0.766271 -0.017731 -0.032262 -0.012371 0.038836 -0.000422 0.005731 0.012342 -0.008872 -0.018775 -0.015408 0.000197 0.015211 1.642554 1.757944 0.244167 0.222640 1.605196 0.219618 1.564521 0.000004 42 H 2.820630 3.416399 10.121339 0.106288 1.259682 0.97805716E+01 0.98910795E+02 1.788321 1.717121 -0.956251 2.409545 0.997407 3.433843 9.123217 0.535744 1.130496 -0.746436 0.038831 0.003458 -0.018696 0.043236 -0.006808 -0.013803 0.001976 0.001416 0.006290 -0.014195 -0.002569 0.016764 1.814328 1.934457 0.208971 -0.443263 1.630055 -0.217139 1.878473 0.000002 43 H 9.759805 14.485168 12.658685 0.177808 0.911549 0.64908567E+01 0.61456674E+02 1.659657 1.568409 -1.138808 2.369800 0.995900 3.444665 9.980572 0.455189 1.421176 -0.679587 -0.012523 -0.000700 0.017990 0.021931 0.004664 -0.002594 0.000460 0.004248 0.002964 -0.006095 0.000582 0.005512 1.713028 1.907736 0.181666 -0.513433 1.422197 -0.201825 1.809150 -0.000001 44 H 10.700302 13.830488 11.539832 0.141363 1.076760 0.82729605E+01 0.80274024E+02 1.616411 1.586004 -0.834413 2.472684 0.999632 3.197764 8.335252 0.553622 1.140194 -0.744483 0.007899 -0.012741 0.000156 0.014992 -0.003320 0.001442 0.004982 -0.001652 -0.022807 -0.009867 0.001945 0.007922 1.613514 1.511345 -0.176350 -0.127111 1.929732 0.239697 1.399464 0.000001 45 H 8.787735 3.682421 11.238716 0.149450 1.124234 0.87319795E+01 0.86909921E+02 1.743883 1.692912 -0.970646 2.421848 0.998328 3.366137 9.239415 0.499991 1.230799 -0.721727 -0.009260 0.014136 -0.006050 0.017949 0.001965 0.006386 -0.003638 -0.002887 -0.003117 -0.008838 0.002939 0.005898 1.757925 1.762126 -0.206861 0.272683 1.713947 -0.370895 1.797703 0.000001 46 H 11.998771 14.916025 13.170878 0.107983 0.947592 0.72011064E+01 0.69716487E+02 1.665898 1.622514 -1.085376 2.357627 0.994301 3.744003 10.837681 0.461488 1.370910 -0.688271 0.009047 -0.021508 0.031349 0.039079 -0.000442 0.002638 -0.009821 0.016085 0.007323 -0.014882 0.004865 0.010018 1.694102 1.565882 -0.222529 0.190447 1.706047 -0.383573 1.810377 0.000004 47 H 10.082761 4.764927 12.878618 0.111891 0.973676 0.74743684E+01 0.72922161E+02 1.688061 1.647123 -1.007730 2.395236 0.995719 3.709930 10.724323 0.461224 1.361160 -0.690605 -0.022770 0.027171 0.021272 0.041343 -0.000817 -0.009490 0.007603 -0.010869 -0.002540 -0.013621 0.000530 0.013091 1.720489 1.568417 -0.245381 -0.135953 2.046826 0.210611 1.546223 0.000004 48 H 10.268776 4.695677 9.790702 0.092736 1.212963 0.97385984E+01 0.98033799E+02 1.723688 1.700768 -0.688758 2.529177 0.999590 3.369364 8.828919 0.546263 1.113845 -0.751860 -0.031922 -0.006744 -0.020293 0.038423 0.001950 0.014689 -0.000212 -0.002179 0.005094 -0.015089 0.000319 0.014770 1.717205 1.811681 0.215584 0.295976 1.616282 0.156967 1.723652 0.000004 49 H 1.719576 5.464622 9.755277 0.101861 1.147488 0.86205539E+01 0.84975223E+02 1.711829 1.634402 -0.905506 2.434174 0.997990 3.451751 9.231867 0.534731 1.162021 -0.736922 0.025776 0.024192 -0.020843 0.041038 0.000099 -0.006422 -0.010861 -0.001236 0.017730 -0.011660 -0.003325 0.014985 1.747633 2.031860 0.176717 -0.464435 1.466094 -0.202686 1.744945 0.000003 50 H 9.927964 6.984348 10.137576 0.162023 0.933232 0.64419335E+01 0.59108117E+02 1.510943 1.427728 -0.720433 2.548322 0.999964 3.016280 7.812737 0.562560 1.186605 -0.732226 -0.005082 0.005972 -0.012152 0.014463 -0.005691 0.001004 -0.000173 -0.004088 0.008005 -0.007432 0.002488 0.004944 1.553162 1.423761 -0.252404 0.292545 1.493527 -0.393829 1.742197 0.000001 51 H 10.901260 6.955098 11.406987 0.161135 1.063220 0.81586017E+01 0.80141076E+02 1.709971 1.660220 -0.891619 2.469537 0.999007 3.292539 9.090707 0.492175 1.266913 -0.713799 0.016787 0.005170 0.009315 0.019882 0.001413 0.001490 0.003818 0.005988 -0.014297 -0.007061 0.000810 0.006251 1.723989 1.805725 0.280883 0.352024 1.676226 0.292980 1.690016 0.000001 52 H 9.501330 6.181729 11.454221 0.156452 0.885034 0.64986792E+01 0.61534168E+02 1.617899 1.561822 -1.107340 2.367054 0.996090 3.562305 10.313440 0.459564 1.407567 -0.681390 -0.015270 -0.008716 0.011982 0.021277 0.002238 -0.008303 -0.000300 -0.000292 -0.002408 -0.008783 0.000305 0.008478 1.645307 1.903077 0.039948 -0.350911 1.445685 -0.122686 1.587159 0.000001 53 C 9.420769 9.523367 0.909253 0.581114 24.654300 0.26112394E+03 0.54697180E+04 7.786282 5.725463 -0.065049 2.024846 0.999474 22.879907 64.570662 0.621129 0.470767 -1.019742 -0.046986 0.043116 0.017478 0.066122 0.015673 -0.007254 -0.057308 0.010823 0.229889 -0.070485 -0.030254 0.100739 9.501572 11.102154 -1.340993 0.022444 12.056331 2.463568 5.346231 -0.000054 54 C 10.018977 8.196286 0.516621 -0.032325 39.252811 0.45121229E+03 0.10643308E+05 9.999653 7.049640 0.039254 2.010107 0.999422 27.705592 78.241778 0.628675 0.413033 -1.072758 0.026291 -0.037533 -0.002059 0.045872 -0.001791 0.003092 -0.006006 0.032080 0.009337 -0.019237 0.003634 0.015603 12.774017 13.304236 -2.486648 -0.993367 19.237409 3.166135 5.780408 -0.000014 55 C 9.246073 7.099100 0.305544 -0.160513 40.026917 0.48226350E+03 0.11688594E+05 10.277806 7.409068 -0.060715 1.941591 0.999525 30.850335 91.391385 0.592044 0.426849 -1.052866 0.016189 -0.009188 0.003090 0.018870 -0.004659 0.001311 -0.008330 0.046581 0.072663 -0.036953 0.011326 0.025627 12.779485 11.727812 -0.727562 -0.311667 21.156697 2.890291 5.453947 0.000041 56 C 9.815876 5.814170 0.030997 0.075084 36.952983 0.41274503E+03 0.95349391E+04 9.688983 6.794746 -0.085803 1.983142 0.999180 26.525290 74.475070 0.632083 0.419465 -1.067109 -0.015456 0.001325 0.002365 0.015692 0.001549 -0.001942 0.010732 -0.033685 -0.045442 -0.018432 -0.008737 0.027168 12.287453 11.414737 0.022897 -0.218193 20.442655 2.694606 5.004966 -0.000002 57 C 10.884514 9.198642 14.579039 -0.146746 38.805864 0.46785970E+03 0.11262634E+05 10.078387 7.300182 -0.124189 1.926067 0.998873 30.585205 90.528694 0.595660 0.427153 -1.051858 0.022319 0.005438 0.002317 0.023088 -0.005304 -0.008867 -0.005564 0.023394 0.009850 -0.017349 0.001133 0.016217 12.278679 13.389013 -0.185775 -0.231235 18.217037 2.218056 5.229989 -0.000037 58 C 1.479578 8.060196 0.441342 -0.126360 36.547500 0.47289335E+03 0.11409878E+05 9.697160 7.352000 -0.051203 1.946013 0.999674 30.516838 90.315218 0.592256 0.428627 -1.051360 -0.026369 -0.015425 -0.003406 0.030738 0.029465 -0.004574 -0.006117 0.008068 -0.011529 -0.027929 -0.005241 0.033169 11.535711 13.675055 -2.641820 -0.786080 15.463630 2.019264 5.468448 0.000036 59 C 5.862367 1.758311 0.233217 0.595714 23.504017 0.26139555E+03 0.54890172E+04 7.700035 5.795638 -0.079691 2.027255 0.999514 22.797644 64.887801 0.605305 0.481876 -1.011562 0.012833 -0.061998 0.014810 0.065022 0.001848 -0.023056 0.007546 0.181738 -0.083942 -0.078177 -0.030572 0.108749 9.501694 5.282232 -0.516842 1.059393 14.844863 -1.320355 8.377987 -0.000053 60 C 5.747235 3.248371 -0.033949 -0.023286 37.816715 0.47150675E+03 0.11263816E+05 9.866444 7.277563 -0.073187 1.982181 0.998969 27.801421 79.443437 0.608686 0.421226 -1.065722 -0.012366 0.040370 -0.022157 0.047682 0.001024 0.006258 -0.001702 0.043057 0.011069 -0.023528 0.001683 0.021845 12.579344 6.411367 -0.465261 0.267127 21.810412 -0.181819 9.516254 -0.000008 61 C 5.675024 4.143976 0.984532 -0.165006 36.653017 0.47625548E+03 0.11463523E+05 9.657174 7.316897 0.144510 2.009919 0.999710 30.307462 88.377649 0.603647 0.421546 -1.060154 -0.004314 0.010534 -0.006382 0.013050 0.005785 0.003026 -0.011981 0.064499 0.014947 -0.038670 0.008233 0.030437 11.928283 6.282229 -0.960579 0.019608 20.854680 1.174110 8.647940 0.000032 62 C 5.556022 5.584437 0.676035 0.080977 34.755782 0.41643168E+03 0.96684460E+04 9.427066 6.908003 -0.142887 1.970738 0.999354 26.568424 75.467836 0.613904 0.429727 -1.057726 0.000642 -0.001152 0.010154 0.010239 0.000270 0.002953 0.001642 -0.036607 -0.054197 -0.019013 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23.321431 0.38467727E+03 0.88443295E+04 7.380566 6.735706 -0.397260 1.909220 0.995809 27.192661 79.431207 0.602333 0.442284 -1.039630 -0.018343 -0.031536 -0.093983 0.100815 0.039168 -0.058072 -0.017502 0.089257 0.027215 -0.064307 -0.032382 0.096688 7.869748 9.261898 1.075028 -0.948031 7.349724 -0.670675 6.997621 -0.000036 99 C 10.922079 5.195261 10.342748 -0.015885 22.379857 0.35245189E+03 0.78845815E+04 7.011218 6.322021 -0.099210 1.994675 0.998913 26.539404 75.106511 0.643849 0.425249 -1.055683 -0.013287 0.039295 0.111458 0.118926 -0.025531 0.037492 -0.049919 -0.035539 0.044905 -0.048316 -0.033134 0.081450 7.331876 7.274427 -1.355881 -0.040578 7.882619 -0.822585 6.838583 -0.000024 100 C 10.254813 6.437662 10.882986 -0.459984 25.771220 0.42714814E+03 0.99633914E+04 7.284836 6.595958 0.516197 2.135529 0.998480 30.871285 87.404122 0.687494 0.381952 -1.091219 0.040543 -0.073833 -0.033175 0.090530 -0.034188 -0.014611 0.023616 -0.025512 -0.044377 -0.029589 -0.025332 0.054922 7.586897 7.888887 -1.506948 0.190594 8.038021 0.054952 6.833784 -0.000015 101 O 8.128845 9.578983 0.828069 -0.594519 43.021500 0.64160126E+03 0.16117596E+05 9.761220 7.844736 0.175893 2.098248 0.995037 28.560353 76.693713 0.677873 0.359685 -1.138673 0.038398 -0.010729 0.003581 0.040029 -0.021015 -0.009215 -0.023130 0.108217 -0.003431 -0.066617 0.007581 0.059036 11.661493 19.009585 -3.856115 -0.805274 9.602871 0.984553 6.372025 0.000022 102 O 10.142955 10.445963 1.282696 -0.563729 37.481886 0.55938112E+03 0.13539448E+05 8.844819 7.319997 0.631190 2.255955 0.996796 27.469309 71.726811 0.704478 0.359207 -1.142341 -0.016893 -0.011694 -0.005368 0.021235 0.079378 0.027033 -0.009073 -0.045653 0.213601 -0.121993 0.044400 0.077593 10.082610 10.067018 4.072602 2.197955 12.412260 3.316324 7.768552 0.000030 103 O 6.035762 1.381198 1.439158 -0.546676 34.243690 0.51685656E+03 0.12293183E+05 8.351848 6.978988 0.439040 2.202231 0.996304 27.182237 70.882499 0.728728 0.353383 -1.144419 -0.000350 0.010840 -0.022268 0.024769 0.003797 -0.002578 -0.049500 0.051840 0.081907 -0.065928 0.011933 0.053995 9.724605 6.549480 -0.831550 1.479639 12.546384 -4.358155 10.077951 0.000037 104 O 7.654057 5.530318 14.024040 -0.563318 36.904830 0.59770973E+03 0.14750680E+05 8.804502 7.593246 0.186253 2.119705 0.993961 27.664820 73.621261 0.686102 0.361739 -1.137104 0.023056 0.017515 0.004805 0.029351 0.006418 -0.001711 0.069420 0.092470 0.016329 -0.096596 0.043285 0.053311 9.946965 8.699242 0.381215 1.335253 11.511492 2.626776 9.630163 0.000014 105 O 6.546334 10.348008 3.431838 -0.568541 38.190993 0.54048836E+03 0.12991576E+05 8.973743 7.135866 0.476762 2.206428 0.997286 27.495906 71.931826 0.721261 0.353296 -1.145209 0.030260 -0.005700 0.019862 0.036642 -0.024221 0.051949 0.010936 -0.021892 0.054816 -0.066326 0.011351 0.054975 10.628736 10.230646 -0.336990 3.828993 6.349683 -2.498011 15.305881 0.000016 106 O 8.669699 10.749406 3.994217 -0.579269 37.974271 0.54926561E+03 0.13228641E+05 8.922743 7.220028 0.740111 2.280951 0.997184 27.785842 72.275744 0.714573 0.355899 -1.145459 -0.021157 -0.013133 -0.004694 0.025340 0.019500 -0.056885 0.052097 0.003104 -0.247285 -0.123390 0.058587 0.064804 10.303890 14.798421 4.378111 -2.864422 7.574222 -2.067884 8.539027 0.000032 107 O 4.818814 6.489326 13.932525 -0.594518 43.021424 0.64159994E+03 0.16117554E+05 9.761208 7.844727 0.175893 2.098249 0.995037 28.560325 76.693608 0.677874 0.359685 -1.138673 -0.038398 0.010729 -0.003581 0.040029 -0.021015 -0.009215 -0.023130 0.108216 -0.003431 -0.066616 0.007581 0.059036 11.661477 19.009556 -3.856107 -0.805272 9.602856 0.984551 6.372017 0.000020 108 O 2.804704 5.622346 13.477898 -0.563729 37.481911 0.55938159E+03 0.13539462E+05 8.844823 7.320000 0.631190 2.255954 0.996796 27.469319 71.726849 0.704478 0.359207 -1.142341 0.016893 0.011694 0.005368 0.021235 0.079378 0.027033 -0.009073 -0.045653 0.213602 -0.121993 0.044400 0.077593 10.082615 10.067022 4.072606 2.197957 12.412265 3.316326 7.768556 0.000032 109 O 6.911897 14.687111 13.321436 -0.546675 34.243628 0.51685546E+03 0.12293150E+05 8.351837 6.978980 0.439042 2.202232 0.996304 27.182211 70.882402 0.728729 0.353383 -1.144419 0.000350 -0.010840 0.022268 0.024769 0.003797 -0.002578 -0.049500 0.051839 0.081906 -0.065928 0.011932 0.053995 9.724591 6.549472 -0.831548 1.479636 12.546363 -4.358148 10.077938 0.000040 110 O 5.293602 10.537991 0.736554 -0.563319 36.904849 0.59771011E+03 0.14750692E+05 8.804505 7.593248 0.186254 2.119705 0.993962 27.664828 73.621291 0.686102 0.361739 -1.137104 -0.023056 -0.017515 -0.004805 0.029351 0.006418 -0.001711 0.069420 0.092470 0.016329 -0.096596 0.043285 0.053311 9.946970 8.699246 0.381215 1.335253 11.511497 2.626777 9.630166 0.000015 111 O 6.401325 5.720301 11.328756 -0.568541 38.190940 0.54048748E+03 0.12991550E+05 8.973736 7.135860 0.476760 2.206428 0.997286 27.495883 71.931749 0.721261 0.353296 -1.145209 -0.030260 0.005700 -0.019862 0.036642 -0.024221 0.051948 0.010936 -0.021892 0.054816 -0.066326 0.011351 0.054975 10.628727 10.230638 -0.336990 3.828991 6.349677 -2.498007 15.305865 0.000017 112 O 4.277960 5.318903 10.766377 -0.579269 37.974261 0.54926546E+03 0.13228636E+05 8.922740 7.220026 0.740112 2.280952 0.997184 27.785840 72.275732 0.714573 0.355899 -1.145459 0.021157 0.013133 0.004694 0.025340 0.019500 -0.056885 0.052097 0.003104 -0.247285 -0.123390 0.058587 0.064804 10.303887 14.798415 4.378109 -2.864421 7.574220 -2.067884 8.539025 0.000031 113 N 1.500835 11.779736 3.349179 -0.045550 23.088439 0.35893098E+03 0.80088171E+04 7.136471 6.364083 -0.674047 1.869709 0.994320 24.558671 67.812126 0.648719 0.423148 -1.064561 0.058025 0.042360 0.039157 0.081820 -0.037896 -0.026096 -0.034104 -0.024402 -0.048956 -0.066403 0.015266 0.051138 7.702680 7.991013 -0.932186 -0.870370 7.974727 -0.806714 7.142300 0.000061 114 N 1.495024 4.288573 11.411415 -0.045549 23.088438 0.35893093E+03 0.80088159E+04 7.136471 6.364082 -0.674047 1.869709 0.994320 24.558670 67.812124 0.648719 0.423148 -1.064561 -0.058025 -0.042360 -0.039157 0.081819 -0.037896 -0.026095 -0.034104 -0.024402 -0.048956 -0.066403 0.015266 0.051138 7.702680 7.991014 -0.932186 -0.870369 7.974726 -0.806715 7.142300 0.000060 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000000 The total net atomic charge of the unit cell is -0.000003 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= 83083 The rms potential error without charges in kcal/mol is= 5.60582 The rms potential error with partial charges in kcal/mol is= 0.73057 The RRMSE value at monopole order= 0.13032 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.71723 The RRMSE value at monopole order with cloud penetration is= 0.12794 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.37480 The RRMSE value at dipole order= 0.06686 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.36573 The RRMSE value at dipole order with cloud penetration= 0.06524 ****************************************************** 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.