104 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.456900 0.000000 0.000000 }, { -3.951403 10.770333 0.000000 }, { -5.690595 -2.130685 11.627944 }] Cu 2.659993 8.215472 6.873045 0.262636 Cu 1.369400 0.523571 0.055116 0.238572 Cu -0.841215 8.159068 3.439662 0.290872 Cu -0.845091 0.424176 4.754899 0.262634 Cu 0.445502 8.116077 11.572828 0.238558 Cu 2.656117 0.480580 8.188282 0.290872 H 2.737086 2.799969 4.662806 0.172820 H 2.646808 4.344796 4.413968 0.173179 H 1.455703 3.590525 5.097691 0.175664 H 2.360574 1.561431 2.652334 0.293422 H -6.056952 8.141139 8.170956 0.298292 H 10.240273 3.070715 0.046512 0.179171 H -0.619443 4.518344 -0.012791 0.165541 H -5.636671 1.227786 10.803523 0.173200 H 0.601717 5.780663 3.325592 0.140340 H -0.050029 5.854493 1.905820 0.134950 H -1.585324 3.216801 3.387220 0.123253 H 7.778219 3.266414 4.386060 0.096702 H -4.654828 5.295450 4.874434 0.121887 H -4.007779 8.165598 3.623267 0.153599 H -2.959735 8.373176 4.765131 0.133492 H -3.531732 7.438800 8.436073 0.171570 H -2.657382 7.755278 7.173279 0.177000 H -3.280058 8.925542 8.010491 0.175800 H 3.615231 7.941421 4.082571 0.169320 H 4.911579 8.359471 3.305824 0.175179 H 4.633938 6.847285 3.611639 0.170559 H -0.922184 5.839679 6.965138 0.172820 H -0.831906 4.294852 7.213976 0.173178 H 0.359199 5.049123 6.530253 0.175664 H -0.545672 7.078217 8.975610 0.293422 H 7.871854 0.498509 3.456988 0.298292 H -8.425371 5.568933 11.581432 0.179171 H 8.124940 6.251989 0.012791 0.165540 H 7.451573 7.411862 0.824421 0.173200 H 1.213185 2.858985 8.302352 0.140340 H 1.864931 2.785155 9.722124 0.134951 H 3.400226 5.422847 8.240724 0.123252 H -5.963317 5.373234 7.241884 0.096701 H -4.987170 3.344198 6.753510 0.121886 H 5.822681 0.474050 8.004677 0.153598 H 4.774637 0.266472 6.862813 0.133493 H 5.346634 1.200848 3.191871 0.171570 H 4.472284 0.884370 4.454665 0.177000 H 5.094960 -0.285894 3.617453 0.175800 H -1.800329 0.698227 7.545373 0.169320 H -3.096677 0.280177 8.322120 0.175179 H -2.819036 1.792363 8.016305 0.170559 C 2.148999 3.524144 4.437223 -0.527101 C 1.537407 3.272286 3.096173 0.221384 C 0.669698 4.010669 2.341635 -0.128464 C 0.471366 3.268362 1.166167 0.216089 C -0.406674 3.582402 -0.012791 -0.526624 C 0.019283 5.311255 2.707450 -0.302962 C -1.352054 5.207133 3.331522 0.295404 C -1.986333 4.027589 3.600011 -0.210356 C -3.234170 4.059364 4.190711 -0.020856 C -3.811016 5.263007 4.487224 -0.223320 C -3.130092 6.426218 4.205595 0.296601 C -3.683891 7.803788 4.463386 -0.311457 C -3.418322 8.031175 7.689559 -0.523232 C -4.660656 7.993368 6.820254 0.224535 C -4.795410 7.877353 5.471994 -0.128820 C 5.276279 7.869825 5.231528 0.211192 C 4.543983 7.743894 3.943850 -0.525708 C -8.533700 8.805702 9.869450 -0.121382 C -1.233546 9.414578 2.107100 -0.147909 C 1.243483 8.098917 5.674088 -0.126836 C -0.334097 5.115504 7.190721 -0.527101 C 0.277495 5.367362 8.531771 0.221384 C 1.145204 4.628979 9.286309 -0.128465 C 1.343536 5.371286 10.461777 0.216092 C 7.912171 7.187931 0.012791 -0.526625 C 1.795619 3.328393 8.920494 -0.302961 C 3.166956 3.432515 8.296422 0.295404 C 3.801235 4.612059 8.027933 -0.210356 C 5.049072 4.580284 7.437233 -0.020855 C 5.625918 3.376641 7.140720 -0.223320 C 4.944994 2.213430 7.422349 0.296601 C 5.498793 0.835860 7.164558 -0.311456 C 5.233224 0.608473 3.938385 -0.523232 C 6.475558 0.646280 4.807690 0.224535 C 6.610312 0.762295 6.155950 -0.128821 C -3.461377 0.769823 6.396416 0.211192 C -2.729081 0.895754 7.684094 -0.525708 C 10.348602 -0.166054 1.758494 -0.121391 C 3.048448 -0.774930 9.520844 -0.147898 C 0.571419 0.540731 5.953856 -0.126836 N 1.181844 2.145384 1.198841 -0.167496 N 1.824662 2.177536 2.384077 -0.195624 N -1.909751 6.397717 3.636407 -0.312530 N -5.891600 8.057962 7.331186 -0.193805 N 4.609108 7.977298 6.380718 -0.195252 N 2.837441 8.565061 8.761074 -0.313892 N -1.550561 10.178844 1.326516 -0.302152 N 0.424595 8.084197 4.877457 -0.326443 N 0.633058 6.494264 10.429103 -0.167496 N -0.009760 6.462112 9.243867 -0.195623 N 3.724653 2.241931 7.991537 -0.312530 N 7.706502 0.581686 4.296758 -0.193805 N -2.794206 0.662350 5.247226 -0.195252 N -1.022539 0.074587 2.866870 -0.313882 N 3.365463 -1.539196 10.301428 -0.302157 N 1.390307 0.555451 6.750487 -0.326442 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 Cu 2.659993 8.215472 6.873045 0.262636 109.532689 0.19121558E+04 0.61292607E+05 19.522315 15.197310 1.062562 2.102627 0.999279 55.190195 152.142512 0.421871 0.452941 -1.106838 0.075589 0.039037 0.080396 0.117052 0.008935 0.017190 -0.050005 -0.233870 -0.086075 -0.108182 -0.037504 0.145685 23.438391 29.111782 -0.240784 4.733504 14.476115 1.537886 26.727276 0.000046 2 Cu 1.369400 0.523571 0.055116 0.238572 128.378868 0.20098498E+04 0.65614254E+05 21.912625 15.806188 0.651457 1.967820 0.998386 57.572626 163.258378 0.402485 0.466146 -1.092507 0.010550 -0.028578 0.131927 0.135398 0.050910 -0.036774 -0.025117 0.127092 -0.024605 -0.079528 -0.022846 0.102374 28.339495 14.698007 -2.285895 3.485147 23.000947 6.430864 47.319530 0.000008 3 Cu -0.841215 8.159068 3.439662 0.290872 115.117737 0.18383822E+04 0.58458927E+05 20.295293 14.999450 0.850494 2.047112 0.998996 54.713324 151.135637 0.419706 0.458930 -1.101173 0.003693 -0.073534 0.090472 0.116645 -0.096342 -0.063960 0.055738 0.063765 -0.015230 -0.099939 -0.050151 0.150091 25.146228 23.071387 -0.120571 9.336194 27.428595 -8.574838 24.938703 0.000021 4 Cu -0.845091 0.424176 4.754899 0.262634 109.532649 0.19121556E+04 0.61292598E+05 19.522312 15.197311 1.062562 2.102627 0.999279 55.190185 152.142489 0.421871 0.452941 -1.106838 -0.075589 -0.039037 -0.080394 0.117050 0.008935 0.017190 -0.050005 -0.233871 -0.086080 -0.108181 -0.037506 0.145687 23.438383 29.111738 -0.240787 4.733484 14.476127 1.537905 26.727283 0.000045 5 Cu 0.445502 8.116077 11.572828 0.238558 128.382659 0.20099137E+04 0.65616840E+05 21.912936 15.806364 0.651490 1.967823 0.998386 57.573756 163.262023 0.402486 0.466142 -1.092510 -0.010551 0.028580 -0.131942 0.135414 0.050912 -0.036771 -0.025112 0.127089 -0.024575 -0.079531 -0.022836 0.102367 28.339940 14.698184 -2.285924 3.485201 23.001260 6.431031 47.320377 0.000019 6 Cu 2.656117 0.480580 8.188282 0.290872 115.115168 0.18383374E+04 0.58457179E+05 20.295109 14.999349 0.850426 2.047099 0.998996 54.712438 151.133044 0.419703 0.458935 -1.101170 -0.003696 0.073526 -0.090467 0.116636 -0.096343 -0.063973 0.055749 0.063774 -0.015239 -0.099942 -0.050166 0.150108 25.145974 23.071139 -0.120557 9.336061 27.428333 -8.574733 24.938449 0.000024 7 H 2.737086 2.799969 4.662806 0.172820 0.855626 0.60758867E+01 0.56278289E+02 1.560868 1.494685 -0.876958 2.490946 0.998894 3.273329 9.215363 0.479572 1.378862 -0.688477 0.005317 -0.012821 0.002237 0.014059 -0.002829 0.002053 0.001418 -0.007183 0.010089 -0.006824 0.002580 0.004244 1.589958 1.678366 -0.405556 0.208217 1.696954 -0.143446 1.394554 0.000006 8 H 2.646808 4.344796 4.413968 0.173179 0.875661 0.62971694E+01 0.57977586E+02 1.499205 1.455384 -0.743016 2.546603 0.999993 3.060714 8.180954 0.527412 1.261366 -0.714594 0.004927 0.012638 -0.004489 0.014288 0.003637 -0.000080 -0.004244 -0.004847 -0.006364 -0.005314 -0.001737 0.007052 1.512950 1.512155 0.360195 0.070135 1.776509 0.040342 1.250187 0.000009 9 H 1.455703 3.590525 5.097691 0.175664 0.813443 0.58807931E+01 0.54178226E+02 1.522088 1.480833 -0.886493 2.484311 0.998936 3.309151 9.375438 0.475455 1.398324 -0.684174 -0.011788 -0.001050 0.006893 0.013696 -0.003298 -0.001225 -0.003353 0.007971 0.012079 -0.008226 0.003160 0.005066 1.530222 1.616750 -0.085343 -0.344364 1.265775 0.085618 1.708140 0.000004 10 H 2.360574 1.561431 2.652334 0.293422 0.577953 0.35323345E+01 0.28995445E+02 1.273357 1.199606 -1.132902 2.453087 0.999821 2.675094 7.440687 0.488418 1.527729 -0.661202 0.024617 -0.028416 0.015647 0.040723 -0.011086 0.012984 0.000095 -0.001578 0.017293 -0.018317 0.001072 0.017245 1.307391 1.329740 -0.323798 0.157410 1.459225 -0.087676 1.133208 0.000004 11 H -6.056952 8.141139 8.170956 0.298292 0.598497 0.37240807E+01 0.30513061E+02 1.236086 1.181360 -1.078784 2.485720 0.999867 2.460574 6.509463 0.531940 1.405325 -0.685397 -0.002129 0.004848 0.043588 0.043909 0.002877 0.007993 0.002525 0.023057 0.049389 -0.020183 -0.000359 0.020541 1.252528 1.147208 -0.026542 -0.191047 1.065308 0.059915 1.545066 0.000006 12 H 10.240273 3.070715 0.046512 0.179171 0.987541 0.76957554E+01 0.75438121E+02 1.706327 1.676298 -1.085658 2.395580 0.997439 3.372859 9.691451 0.456335 1.369250 -0.691355 -0.011880 -0.013090 0.002438 0.017844 0.005467 -0.001676 -0.002290 0.004393 -0.002191 -0.005735 -0.001433 0.007168 1.690989 1.922019 0.341151 0.044273 1.634873 0.015365 1.516075 0.000002 13 H -0.619443 4.518344 -0.012791 0.165541 0.886106 0.62995047E+01 0.57671886E+02 1.479158 1.431101 -0.704048 2.562073 0.999992 2.995447 7.835327 0.548761 1.219173 -0.724854 -0.000688 0.012928 0.002863 0.013259 -0.000099 0.002538 0.000551 -0.007796 0.000439 -0.005192 0.001275 0.003917 1.485048 1.231874 -0.210713 0.039359 1.872763 0.001644 1.350507 0.000003 14 H -5.636671 1.227786 10.803523 0.173200 0.993337 0.71868765E+01 0.69155358E+02 1.702466 1.608509 -0.969286 2.441954 0.998815 3.339757 9.463093 0.471501 1.350013 -0.694805 0.008559 -0.004908 -0.011021 0.014792 0.002498 -0.002694 -0.000180 0.007672 0.018258 -0.007648 0.000337 0.007311 1.756847 1.492197 -0.115210 -0.334224 1.403121 0.182614 2.375224 0.000003 15 H 0.601717 5.780663 3.325592 0.140340 1.025583 0.77408374E+01 0.76222027E+02 1.759657 1.684283 -1.053589 2.386114 0.995846 3.629313 10.555997 0.452627 1.374274 -0.688627 0.021115 0.008057 0.018905 0.029464 0.003748 0.002965 0.002049 0.011816 0.001803 -0.007477 -0.000766 0.008243 1.801802 1.804471 0.192104 0.324339 1.798331 0.328596 1.802604 0.000006 16 H -0.050029 5.854493 1.905820 0.134950 1.260085 0.10104426E+02 0.10479764E+03 1.917815 1.849022 -1.058290 2.376685 0.996603 3.592389 10.220682 0.465439 1.268831 -0.712911 0.001568 0.008041 -0.025262 0.026558 0.000473 -0.003489 -0.007414 0.009540 0.023187 -0.011550 -0.000131 0.011680 1.940690 1.606753 -0.103008 0.040923 1.964375 -0.329200 2.250942 0.000005 17 H -1.585324 3.216801 3.387220 0.123253 1.059340 0.77734966E+01 0.76867910E+02 1.795385 1.688785 -1.410165 2.207814 0.993990 3.855506 11.354779 0.450209 1.375825 -0.686251 0.008223 -0.030141 -0.010053 0.032820 0.002386 -0.005441 0.005303 -0.012034 -0.024597 -0.012802 0.001194 0.011608 1.848163 1.751706 -0.380068 -0.230156 2.298836 0.203488 1.493947 0.000004 18 H 7.778219 3.266414 4.386060 0.096702 1.093732 0.75841014E+01 0.73751150E+02 1.764463 1.614353 -1.173972 2.312538 0.994860 3.692264 10.417854 0.488784 1.288618 -0.704983 -0.017566 -0.031244 0.008442 0.036824 0.000248 -0.008457 -0.000095 0.000845 -0.029710 -0.013661 0.004514 0.009147 1.844086 1.693558 0.502104 -0.212866 2.432675 -0.267241 1.406024 0.000006 19 H -4.654828 5.295450 4.874434 0.121887 1.054413 0.76268384E+01 0.74205830E+02 1.721562 1.622025 -1.129365 2.343397 0.996643 3.558139 10.013304 0.486643 1.293606 -0.704921 -0.029840 -0.003675 0.011448 0.032172 0.003702 -0.007167 -0.004658 0.003304 -0.029066 -0.013022 0.000790 0.012232 1.765076 2.233609 -0.054652 -0.465210 1.537247 -0.003111 1.524370 0.000008 20 H -4.007779 8.165598 3.623267 0.153599 0.891502 0.66607279E+01 0.63631943E+02 1.646635 1.597682 -1.129926 2.362783 0.994379 3.604712 10.576819 0.446131 1.437111 -0.676009 -0.013044 0.011983 -0.023083 0.029096 -0.000598 0.002378 -0.004689 0.004063 0.024318 -0.007496 -0.002518 0.010014 1.677647 1.540314 -0.148154 0.151920 1.559141 -0.266563 1.933485 0.000003 21 H -2.959735 8.373176 4.765131 0.133492 1.052798 0.82419926E+01 0.83387971E+02 1.851301 1.783146 -1.552732 2.143953 0.989891 4.102804 12.556579 0.418468 1.446681 -0.672112 0.016542 0.015799 0.014757 0.027221 0.004587 0.004143 0.007079 0.005391 0.003765 -0.008668 -0.002023 0.010691 1.900165 2.130053 0.332496 0.078393 1.918291 0.155449 1.652150 0.000006 22 H -3.531732 7.438800 8.436073 0.171570 0.929532 0.67185259E+01 0.61970246E+02 1.482075 1.443075 -0.704691 2.560790 0.999982 2.908874 7.425542 0.571297 1.162345 -0.739901 -0.003001 -0.005346 0.011479 0.013014 0.001013 -0.001042 -0.004008 0.003267 0.001749 -0.004877 0.000633 0.004244 1.480825 1.323236 0.035659 0.001370 1.499910 -0.338527 1.619331 0.000012 23 H -2.657382 7.755278 7.173279 0.177000 0.820945 0.58283540E+01 0.53418164E+02 1.518526 1.464695 -0.836113 2.514361 0.999296 3.212847 8.992548 0.484154 1.380320 -0.688409 0.010379 0.000664 -0.012792 0.016486 -0.001636 -0.000629 0.000335 0.010361 0.017346 -0.008328 0.002408 0.005920 1.540943 1.856777 -0.229349 -0.225051 1.336541 0.113724 1.429511 0.000007 24 H -3.280058 8.925542 8.010491 0.175800 1.115668 0.84865528E+01 0.85133211E+02 1.826790 1.736764 -1.328074 2.259316 0.997431 3.582488 10.367067 0.458096 1.332851 -0.696976 -0.003237 0.014480 0.002344 0.015021 -0.008266 -0.003317 -0.000744 -0.000518 0.005172 -0.009869 0.001913 0.007956 1.862194 1.612581 0.248883 0.157982 2.414519 0.320170 1.559482 0.000007 25 H 3.615231 7.941421 4.082571 0.169320 1.016362 0.74191093E+01 0.71898426E+02 1.712992 1.620711 -1.206664 2.318907 0.997940 3.445058 9.768865 0.476045 1.327671 -0.698306 -0.014627 0.004787 0.001545 0.015468 -0.002384 0.007620 0.001465 0.007556 0.000630 -0.007709 -0.002115 0.009824 1.757162 2.433455 -0.177030 -0.124344 1.448904 0.035743 1.389126 0.000008 26 H 4.911579 8.359471 3.305824 0.175179 0.956448 0.70354328E+01 0.67429860E+02 1.664997 1.596231 -1.082125 2.390886 0.997693 3.352715 9.523002 0.470558 1.358100 -0.692830 0.006801 0.011558 -0.006056 0.014714 0.002376 0.002165 -0.001276 0.004005 -0.006393 -0.004283 -0.000229 0.004512 1.687820 1.536671 0.218553 -0.253371 1.752802 -0.405394 1.773989 0.000006 27 H 4.633938 6.847285 3.611639 0.170559 0.907774 0.64980080E+01 0.59598173E+02 1.471379 1.428936 -0.698970 2.564538 0.999992 2.927082 7.516602 0.566731 1.178357 -0.735396 0.002137 -0.010755 -0.001689 0.011095 -0.001952 0.003148 0.001081 -0.003811 -0.003845 -0.005032 0.001644 0.003388 1.473996 1.276076 -0.038241 -0.007412 1.856297 0.229541 1.289615 0.000010 28 H -0.922184 5.839679 6.965138 0.172820 0.855625 0.60758753E+01 0.56278158E+02 1.560867 1.494683 -0.876955 2.490947 0.998894 3.273326 9.215353 0.479572 1.378862 -0.688477 -0.005317 0.012821 -0.002237 0.014059 -0.002829 0.002053 0.001418 -0.007183 0.010089 -0.006824 0.002580 0.004244 1.589956 1.678365 -0.405556 0.208216 1.696952 -0.143446 1.394553 0.000006 29 H -0.831906 4.294852 7.213976 0.173178 0.875663 0.62971812E+01 0.57977723E+02 1.499207 1.455385 -0.743016 2.546603 0.999993 3.060717 8.180965 0.527412 1.261366 -0.714594 -0.004927 -0.012638 0.004489 0.014288 0.003637 -0.000080 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0.69157037E+02 1.702484 1.608525 -0.969314 2.441939 0.998815 3.339792 9.463230 0.471498 1.350015 -0.694805 -0.008559 0.004907 0.011021 0.014792 0.002498 -0.002694 -0.000180 0.007672 0.018259 -0.007648 0.000337 0.007311 1.756867 1.492211 -0.115211 -0.334229 1.403134 0.182617 2.375254 0.000003 36 H 1.213185 2.858985 8.302352 0.140340 1.025580 0.77408078E+01 0.76221633E+02 1.759651 1.684278 -1.053579 2.386118 0.995847 3.629300 10.555938 0.452628 1.374271 -0.688628 -0.021115 -0.008057 -0.018904 0.029464 0.003748 0.002965 0.002049 0.011816 0.001802 -0.007476 -0.000767 0.008243 1.801796 1.804465 0.192103 0.324338 1.798326 0.328595 1.802597 0.000006 37 H 1.864931 2.785155 9.722124 0.134951 1.260059 0.10104153E+02 0.10479404E+03 1.917785 1.848994 -1.058258 2.376701 0.996603 3.592344 10.220498 0.465443 1.268827 -0.712912 -0.001568 -0.008041 0.025262 0.026558 0.000473 -0.003489 -0.007414 0.009538 0.023185 -0.011549 -0.000131 0.011680 1.940659 1.606730 -0.103005 0.040923 1.964343 -0.329192 2.250905 0.000004 38 H 3.400226 5.422847 8.240724 0.123252 1.059339 0.77734921E+01 0.76867846E+02 1.795384 1.688784 -1.410163 2.207814 0.993990 3.855503 11.354765 0.450209 1.375825 -0.686251 -0.008223 0.030141 0.010053 0.032820 0.002386 -0.005441 0.005303 -0.012034 -0.024597 -0.012802 0.001194 0.011608 1.848162 1.751705 -0.380067 -0.230156 2.298834 0.203487 1.493946 0.000004 39 H -5.963317 5.373234 7.241884 0.096701 1.093731 0.75840868E+01 0.73750972E+02 1.764462 1.614352 -1.173969 2.312540 0.994860 3.692260 10.417840 0.488784 1.288618 -0.704983 0.017566 0.031244 -0.008442 0.036824 0.000248 -0.008457 -0.000095 0.000845 -0.029709 -0.013660 0.004514 0.009147 1.844084 1.693556 0.502103 -0.212866 2.432672 -0.267241 1.406023 0.000006 40 H -4.987170 3.344198 6.753510 0.121886 1.054414 0.76268522E+01 0.74205997E+02 1.721563 1.622027 -1.129366 2.343396 0.996643 3.558142 10.013314 0.486643 1.293605 -0.704921 0.029840 0.003675 -0.011448 0.032172 0.003702 -0.007168 -0.004658 0.003304 -0.029066 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2.148999 3.524144 4.437223 -0.527101 28.847355 0.45746373E+03 0.10882931E+05 7.957563 6.906874 0.213747 2.033232 0.997306 32.039828 92.383208 0.658384 0.391055 -1.082029 -0.028528 -0.011513 -0.051025 0.059581 -0.015370 0.019979 -0.002815 -0.014497 0.054940 -0.031361 0.001197 0.030164 8.550063 8.172434 0.241524 2.515659 6.978401 0.848314 10.499354 0.000010 50 C 1.537407 3.272286 3.096173 0.221384 30.018940 0.35391890E+03 0.78842852E+04 8.550495 6.367811 0.219569 2.092847 0.999308 24.888850 69.097499 0.639941 0.429643 -1.058495 0.044273 -0.027301 0.060940 0.080119 -0.014031 0.021460 0.051361 -0.034154 0.088919 -0.059149 -0.010700 0.069848 9.994045 8.172411 -1.591680 4.258613 8.658935 2.191253 13.150789 0.000008 51 C 0.669698 4.010669 2.341635 -0.128464 39.949949 0.46487928E+03 0.11025777E+05 10.032188 7.078745 0.329576 2.093930 0.999759 28.384215 79.855421 0.638901 0.404207 -1.080721 -0.070219 0.105404 0.026021 0.129298 -0.037121 0.007556 0.029288 -0.061758 -0.043429 -0.052359 -0.010528 0.062887 12.329486 10.008035 -6.161063 0.079882 15.941548 4.182067 11.038876 0.000009 52 C 0.471366 3.268362 1.166167 0.216089 31.077607 0.36831595E+03 0.83060662E+04 8.809024 6.544578 0.014822 2.025284 0.999615 25.416981 71.525992 0.622812 0.436088 -1.052168 -0.046390 -0.012690 -0.063550 0.079697 -0.012276 0.025084 -0.025818 0.010750 0.014877 -0.029800 -0.013871 0.043671 10.314018 7.618674 -2.522639 3.634276 9.269567 1.243314 14.053813 0.000005 53 C -0.406674 3.582402 -0.012791 -0.526624 28.513575 0.44743803E+03 0.10613444E+05 7.904731 6.828738 0.119449 1.996844 0.997895 32.446368 94.223758 0.660699 0.390822 -1.079352 0.036455 -0.017759 0.049001 0.063603 -0.001477 0.020687 -0.006582 -0.015096 0.049621 -0.026000 -0.002119 0.028119 8.460540 7.051053 -0.739112 1.956913 6.920430 -0.448312 11.410136 0.000002 54 C 0.019283 5.311255 2.707450 -0.302962 33.666139 0.46123949E+03 0.11104525E+05 9.233623 7.199664 -0.417148 1.843232 0.997061 31.552537 94.525391 0.603675 0.421434 -1.051536 0.005016 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1.972432 0.998187 26.900824 75.076387 0.665689 0.407471 -1.073108 0.063430 -0.006399 0.079570 0.101959 -0.021558 0.056851 0.023543 -0.018465 0.093713 -0.074234 0.006538 0.067697 9.203942 7.279639 -2.714294 2.123784 10.556190 1.924731 9.775997 0.000014 99 N 3.724653 2.241931 7.991537 -0.312530 44.778432 0.56837081E+03 0.14042261E+05 10.501616 7.682005 -0.023021 2.006615 0.998601 28.932096 80.561342 0.636725 0.389358 -1.101194 0.028954 0.061542 -0.017869 0.070321 -0.031218 0.005624 0.028551 0.045350 0.005464 -0.053767 0.013853 0.039914 12.769116 15.572817 -3.905988 -4.611073 14.965148 2.341225 7.769384 0.000004 100 N 7.706502 0.581686 4.296758 -0.193805 26.089001 0.35586966E+03 0.79058942E+04 7.458583 6.149866 0.044945 2.071401 0.998235 26.071177 71.310656 0.691790 0.398540 -1.083036 0.053523 -0.008023 0.079468 0.096147 0.008881 0.038033 0.010384 0.112222 0.125930 -0.078305 0.000365 0.077940 8.211256 11.088815 -0.299383 -1.513271 4.658782 0.443134 8.886173 0.000013 101 N -2.794206 0.662350 5.247226 -0.195252 35.827587 0.52754768E+03 0.12800831E+05 9.093273 7.402455 0.139628 2.057478 0.999348 28.165962 77.878635 0.648050 0.389512 -1.100416 -0.125087 -0.022761 -0.051608 0.137216 -0.006300 0.063755 0.014922 0.071660 0.264545 -0.083904 -0.036552 0.120456 10.498965 15.517801 -0.961227 -2.484725 5.835384 0.410207 10.143709 0.000008 102 N -1.022539 0.074587 2.866870 -0.313882 50.070070 0.61971027E+03 0.15767984E+05 11.557423 8.369555 -0.114333 1.948543 0.996508 31.111198 90.185700 0.567899 0.423884 -1.069661 0.023469 0.003544 0.010065 0.025781 -0.008203 -0.039477 -0.038537 0.013768 -0.256173 -0.106934 0.046342 0.060592 14.132737 7.399876 -0.023297 -1.073119 8.571682 2.776988 26.426652 0.000005 103 N 3.365463 -1.539196 10.301428 -0.302157 51.368814 0.63807225E+03 0.16400698E+05 11.883159 8.595168 -0.307189 1.882572 0.996661 31.689472 93.190491 0.548837 0.434180 -1.060244 0.032736 -0.000110 -0.002880 0.032862 0.008040 -0.027099 0.081499 0.064298 -0.117600 -0.112544 0.044982 0.067562 14.245993 9.833034 -4.427949 5.059701 15.935892 -8.120249 16.969054 0.000008 104 N 1.390307 0.555451 6.750487 -0.326442 52.000007 0.62794531E+03 0.15990369E+05 11.684432 8.320866 0.007423 1.971435 0.999115 31.467174 90.513240 0.581732 0.413472 -1.079022 0.004720 -0.005120 -0.001984 0.007240 0.008778 -0.061143 0.011151 -0.094474 -0.094059 -0.093866 0.029604 0.064262 14.233119 18.895102 1.346874 10.246927 8.340682 0.686652 15.463574 0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000923 The total net atomic charge of the unit cell is 0.000000 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= 38608 The rms potential error without charges in kcal/mol is= 4.20318 The rms potential error with partial charges in kcal/mol is= 0.76230 The RRMSE value at monopole order= 0.18136 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.76436 The RRMSE value at monopole order with cloud penetration is= 0.18185 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.54633 The RRMSE value at dipole order= 0.12998 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.54498 The RRMSE value at dipole order with cloud penetration= 0.12966 ****************************************************** 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.