54 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 4.957900 0.000000 0.000000 }, { 1.542123 10.879347 0.000000 }, { -2.478964 0.000005 12.539207 }] Cu 0.927046 8.526472 2.840632 0.786986 Cu 2.634927 3.086801 9.698575 0.788158 H 3.430165 5.664879 8.313494 0.098072 H 2.896849 6.837672 6.410043 0.131327 H -0.057283 4.174408 5.710355 0.131010 H 0.548186 3.073419 7.653932 0.100944 H -0.266733 1.007432 10.084030 0.104908 H 2.064698 10.421331 11.681525 0.134501 H 0.105068 0.849678 1.630097 0.128156 H 4.424512 2.351027 0.000000 0.098969 H 0.180158 0.225204 4.225713 0.097573 H -0.353163 1.397999 6.129164 0.130643 H 3.192727 9.614082 6.828852 0.130698 H 3.798200 8.513091 4.885275 0.099419 H 2.983287 6.447102 2.455177 0.105606 H 3.772598 4.981653 0.857682 0.135297 H 3.355070 6.289355 10.909110 0.129650 H 5.195573 7.790700 0.000000 0.098177 C 2.719466 5.362433 7.778321 0.080288 C 2.407208 6.069590 6.641015 -0.152769 C 1.357756 5.633328 5.837252 0.039492 C 0.658363 4.494261 6.228726 -0.155255 C 1.028440 3.838237 7.390358 0.084320 C 0.946768 6.395970 4.585588 0.549134 C -0.687890 0.981321 10.923906 0.090541 C -0.215464 0.092479 11.873877 -0.147619 C 1.636557 0.020671 0.576051 0.025711 C 0.561768 0.874700 0.808026 -0.143747 C 2.651637 1.757019 12.358642 0.075620 C 3.653928 9.961131 1.657432 0.578364 C 1.011581 10.802106 4.760886 0.078236 C -0.842803 0.629917 5.898192 -0.148390 C 3.065643 0.193655 6.701955 0.036487 C 3.908374 9.933934 6.310481 -0.155016 C 4.278454 9.277909 5.148849 0.087057 C 2.654653 0.956298 7.953619 0.548588 C 2.562131 6.420991 1.615301 0.091689 C 3.034560 5.532148 0.665330 -0.149614 C -0.071344 5.460349 11.963156 0.027056 C -1.146132 6.314378 11.731181 -0.147887 C 5.901663 7.196688 0.180565 0.078849 C 0.403907 4.521461 10.881775 0.578188 N 2.055405 4.259268 8.157757 -0.192901 N -1.720581 1.807064 11.148609 -0.206910 N 5.305421 9.698940 4.381450 -0.191862 N 1.529442 7.246734 1.390598 -0.208749 O 1.680441 7.381639 4.278879 -0.530580 O 4.879860 6.039127 3.977436 -0.570485 O 4.855930 9.556854 1.522009 -0.564105 O 2.883609 9.657815 2.583829 -0.574809 O 3.388325 1.941967 8.260328 -0.530335 O 1.629843 0.599455 8.561771 -0.569910 O 1.605908 4.117184 11.017198 -0.563977 O -0.366411 4.218144 9.955378 -0.574793 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 0.927046 8.526472 2.840632 0.786986 66.155577 0.11250800E+04 0.31259106E+05 14.002261 11.497336 1.216635 2.302982 0.994603 41.829240 103.777153 0.500346 0.440598 -1.126135 0.051580 0.034300 -0.002815 0.062008 -0.015997 0.052514 -0.074924 0.043532 0.049480 -0.089092 -0.013350 0.102442 16.555976 13.459429 -4.317184 -0.778933 16.814355 1.335470 19.394143 -0.736540 2 Cu 2.634927 3.086801 9.698575 0.788158 66.075875 0.11234478E+04 0.31201978E+05 13.991683 11.489378 1.212854 2.302333 0.994554 41.801785 103.684592 0.500502 0.440627 -1.126132 0.051668 0.035257 0.001155 0.062562 -0.016944 -0.052557 0.075692 0.042226 0.046751 -0.089302 -0.013876 0.103178 16.543073 13.447537 -4.314107 0.778463 16.800433 -1.335040 19.381248 -0.735601 3 H 3.430165 5.664879 8.313494 0.098072 1.162795 0.84680743E+01 0.84129628E+02 1.810447 1.688024 -1.017270 2.388269 0.997687 3.555063 9.937098 0.488582 1.261839 -0.713065 0.038281 0.018339 0.021803 0.047719 0.016673 0.007798 -0.000109 -0.002359 -0.019654 -0.016912 -0.004109 0.021021 1.861619 2.088222 0.196395 0.536801 1.516375 0.089110 1.980261 -0.000757 4 H 2.896849 6.837672 6.410043 0.131327 0.970078 0.68112500E+01 0.64912541E+02 1.681275 1.572267 -1.092587 2.374946 0.996234 3.530732 10.080050 0.472223 1.360996 -0.690779 0.020342 0.030415 -0.012339 0.038615 0.010967 0.005960 -0.003163 -0.006498 -0.014069 -0.013926 0.000080 0.013847 1.735653 1.627490 0.420490 -0.112687 2.080741 -0.341906 1.498727 -0.000762 5 H -0.057283 4.174408 5.710355 0.131010 1.117159 0.84874730E+01 0.84488599E+02 1.769915 1.699092 -1.124744 2.352541 0.996676 3.509529 9.864417 0.482392 1.275518 -0.710152 -0.029796 -0.013652 -0.020716 0.038773 0.013809 0.006437 0.001835 0.004305 -0.010734 -0.013130 -0.004409 0.017539 1.781308 1.973257 0.248038 0.356330 1.649854 0.061839 1.720814 -0.000428 6 H 0.548186 3.073419 7.653932 0.100944 1.024480 0.72301607E+01 0.70680013E+02 1.799920 1.659288 -1.467903 2.176487 0.992526 4.020020 12.030017 0.438763 1.427996 -0.675390 -0.028369 -0.034949 0.012243 0.046649 0.006817 0.004214 -0.003514 -0.003848 -0.006881 -0.009892 0.001654 0.008238 1.882858 1.810053 0.486678 -0.134465 2.249799 -0.262708 1.588721 -0.000695 7 H -0.266733 1.007432 10.084030 0.104908 1.118062 0.80214196E+01 0.80139538E+02 1.880968 1.728459 -1.437231 2.193591 0.992839 3.969296 11.844070 0.438947 1.396685 -0.682010 0.022613 -0.004853 -0.043133 0.048943 -0.009377 -0.005849 0.002116 -0.008871 0.021342 -0.014634 0.002455 0.012179 1.961963 1.817786 -0.011084 -0.456506 1.485569 -0.151916 2.582536 -0.000432 8 H 2.064698 10.421331 11.681525 0.134501 1.042718 0.77460432E+01 0.75667594E+02 1.724664 1.650085 -1.022051 2.410872 0.997699 3.414565 9.632305 0.475677 1.318148 -0.701532 0.032225 -0.022808 -0.010153 0.040764 -0.012056 -0.010376 0.001000 0.004953 0.001084 -0.015117 -0.001867 0.016984 1.744557 1.983382 -0.430575 -0.092199 1.759502 -0.030552 1.490786 -0.000529 9 H 0.105068 0.849678 1.630097 0.128156 1.084860 0.80044389E+01 0.78494007E+02 1.731860 1.645500 -1.134722 2.348067 0.996377 3.474575 9.682110 0.492384 1.268517 -0.711379 -0.022243 -0.002399 0.033158 0.039999 -0.011001 -0.009649 0.001405 0.009349 0.018411 -0.015932 -0.000742 0.016674 1.756900 1.644872 0.021001 -0.375854 1.457507 -0.172397 2.168321 -0.000350 10 H 4.424512 2.351027 0.000000 0.098969 1.109550 0.80664785E+01 0.79579512E+02 1.787362 1.671855 -1.040471 2.379438 0.997257 3.606905 10.216489 0.477798 1.299406 -0.704232 -0.034964 0.029030 0.014507 0.047704 -0.012457 -0.013030 0.002435 0.010149 0.015970 -0.017662 -0.003165 0.020828 1.841285 2.048852 -0.584153 -0.068852 2.017245 -0.006720 1.457759 -0.000558 11 H 0.180158 0.225204 4.225713 0.097573 1.159327 0.84359788E+01 0.83694998E+02 1.803457 1.682224 -1.004482 2.393422 0.997838 3.548676 9.898387 0.490771 1.257950 -0.713924 0.038462 0.017672 -0.022020 0.047713 0.016720 -0.007738 -0.000090 -0.002251 -0.018308 -0.016844 -0.004061 0.020905 1.854131 2.078963 0.194949 -0.532799 1.511403 -0.088397 1.972026 -0.000755 12 H -0.353163 1.397999 6.129164 0.130643 0.967844 0.67869053E+01 0.64573909E+02 1.673664 1.565593 -1.066117 2.385434 0.996561 3.518100 10.010996 0.475339 1.354307 -0.692152 0.021060 0.030720 0.011902 0.039101 0.010479 -0.005758 0.003389 -0.006504 -0.014483 -0.013602 0.000187 0.013414 1.727566 1.620166 0.417500 0.111938 2.070249 0.339421 1.492284 -0.000761 13 H 3.192727 9.614082 6.828852 0.130698 1.121922 0.85382096E+01 0.85173202E+02 1.779868 1.708082 -1.148782 2.342690 0.996420 3.519977 9.924314 0.479168 1.281391 -0.708897 -0.029910 -0.013051 0.020827 0.038713 0.014378 -0.006100 -0.001707 0.004640 -0.009504 -0.013726 -0.004020 0.017747 1.791472 1.985400 0.250558 -0.359756 1.658713 -0.062457 1.730303 -0.000427 14 H 3.798200 8.513091 4.885275 0.099419 1.025726 0.72405476E+01 0.70817942E+02 1.802699 1.661495 -1.479927 2.171659 0.992367 4.026036 12.057223 0.438002 1.429743 -0.675079 -0.028835 -0.035275 -0.012486 0.047241 0.006726 -0.004066 0.003630 -0.004174 -0.007433 -0.009822 0.001510 0.008311 1.885920 1.812848 0.488369 0.134966 2.254136 0.263542 1.590776 -0.000694 15 H 2.983287 6.447102 2.455177 0.105606 1.115806 0.80015010E+01 0.79904291E+02 1.879947 1.727432 -1.445052 2.191176 0.992786 3.965866 11.837648 0.438577 1.398498 -0.681674 0.021938 -0.005416 0.042583 0.048207 -0.008937 0.005956 -0.001882 -0.008934 0.022187 -0.014488 0.002507 0.011980 1.960962 1.816789 -0.011017 0.456458 1.484735 0.151763 2.581362 -0.000430 16 H 3.772598 4.981653 0.857682 0.135297 1.036104 0.76783815E+01 0.74769455E+02 1.709846 1.636919 -0.987984 2.424450 0.998109 3.398775 9.542190 0.480657 1.308627 -0.703489 0.031777 -0.023127 0.010068 0.040571 -0.012388 0.010395 -0.000864 0.004957 0.000707 -0.015441 -0.001747 0.017187 1.729203 1.964131 -0.423904 0.090755 1.744066 0.030237 1.479411 -0.000528 17 H 3.355070 6.289355 10.909110 0.129650 1.082373 0.79854789E+01 0.78288801E+02 1.731851 1.645629 -1.145155 2.344086 0.996204 3.471951 9.684567 0.491262 1.271728 -0.710684 -0.021641 -0.002576 -0.032535 0.039160 -0.010828 0.009649 -0.001532 0.009745 0.018406 -0.015779 -0.000940 0.016718 1.756841 1.644892 0.020904 0.375532 1.457739 0.172343 2.167893 -0.000347 18 H 5.195573 7.790700 0.000000 0.098177 1.110747 0.80727396E+01 0.79626698E+02 1.785785 1.670257 -1.035062 2.381363 0.997399 3.605573 10.199210 0.479172 1.295916 -0.704972 -0.035200 0.029020 -0.014345 0.047822 -0.012483 0.013062 -0.002241 0.010192 0.015780 -0.017757 -0.003026 0.020782 1.839699 2.047268 -0.583988 0.068932 2.015573 0.006460 1.456257 -0.000558 19 C 2.719466 5.362433 7.778321 0.080288 26.757531 0.33420589E+03 0.73787868E+04 7.849445 6.151088 0.248774 2.095916 0.999768 26.081905 73.363358 0.653453 0.424542 -1.055968 -0.027505 -0.046152 -0.007600 0.054261 -0.003602 -0.012891 0.033728 0.019861 -0.050273 -0.044725 0.011151 0.033574 8.812435 7.803978 1.551896 2.037741 8.614435 -3.315303 10.018893 0.000206 20 C 2.407208 6.069590 6.641015 -0.152769 33.078526 0.44425845E+03 0.10507301E+05 8.983284 7.061842 0.103659 2.009616 0.999655 29.390518 84.909268 0.615204 0.420951 -1.060703 -0.000480 -0.013968 -0.014740 0.020312 0.003738 -0.016717 0.006325 -0.009988 -0.041699 -0.025898 0.012476 0.013422 10.087470 8.885717 1.347799 2.733343 9.739494 -4.153725 11.637200 -0.004311 21 C 1.357756 5.633328 5.837252 0.039492 35.343716 0.42769566E+03 0.99458320E+04 9.407884 6.912695 0.066760 2.035026 0.999243 26.558800 74.259252 0.628649 0.418978 -1.069862 0.015646 -0.023770 0.026431 0.038838 -0.005770 -0.024800 0.020746 0.020906 -0.039957 -0.035477 -0.001680 0.037157 11.272455 8.918505 1.355110 2.760531 11.493569 -5.862711 13.405291 -0.004480 22 C 0.658363 4.494261 6.228726 -0.155255 32.346050 0.44036153E+03 0.10406417E+05 8.857583 7.031498 0.076966 1.999867 0.999588 29.576603 85.792872 0.615597 0.421034 -1.059203 0.003682 0.012612 0.001576 0.013233 0.001528 -0.008201 0.021365 0.020147 0.002451 -0.027976 0.007584 0.020392 9.905844 8.219293 1.946629 1.506781 10.752321 -4.398429 10.745919 -0.004596 23 C 1.028440 3.838237 7.390358 0.084320 28.186456 0.37195725E+03 0.84829042E+04 8.345691 6.645601 -0.143397 1.967692 0.998664 27.099082 78.917510 0.603181 0.445253 -1.037572 0.030248 0.039671 0.019130 0.053429 -0.009934 -0.029838 0.036020 0.023206 -0.090461 -0.058147 0.005259 0.052888 9.324081 8.654109 1.746714 2.205821 9.263240 -2.978881 10.054894 0.001281 24 C 0.946768 6.395970 4.585588 0.549134 23.966469 0.26664712E+03 0.56176476E+04 7.671031 5.796734 -0.119027 2.009259 0.999063 23.161265 65.664962 0.615216 0.472564 -1.018239 0.002728 0.031212 -0.047815 0.057166 -0.042193 -0.058235 0.056954 -0.000363 -0.034815 -0.068558 -0.036369 0.104927 8.937338 7.753037 1.217701 1.781544 8.940230 -3.918972 10.118747 0.000810 25 C -0.687890 0.981321 10.923906 0.090541 27.926944 0.35684580E+03 0.80628139E+04 8.320452 6.525357 -0.147242 1.974367 0.998097 26.796174 77.940576 0.605816 0.447465 -1.035196 -0.038389 0.015115 0.025218 0.048354 0.031079 0.000666 0.042215 0.000119 -0.032665 -0.052888 -0.000751 0.053639 9.373943 8.697322 -3.050842 -0.359642 8.427838 -3.129348 10.996667 0.001333 26 C -0.215464 0.092479 11.873877 -0.147619 31.716165 0.43205079E+03 0.10141790E+05 8.690407 6.920662 0.176728 2.034484 0.999719 29.133938 83.693390 0.627675 0.415711 -1.064644 -0.006930 0.003853 0.003176 0.008541 -0.002219 -0.005940 0.017194 0.006351 -0.032252 -0.023073 0.005763 0.017310 9.701340 8.433273 -2.560421 -0.316226 8.912892 -4.178628 11.757856 -0.003319 27 C 1.636557 0.020671 0.576051 0.025711 34.705195 0.43198982E+03 0.10066913E+05 9.270161 6.937095 0.071617 2.035221 0.999312 26.654388 74.510928 0.629173 0.417747 -1.071064 -0.016966 0.017999 -0.029745 0.038686 0.028599 0.004203 0.018472 0.028596 -0.064790 -0.036074 -0.009440 0.045514 10.970161 9.585115 -3.759432 0.297962 10.635421 -5.277405 12.689947 -0.003437 28 C 0.561768 0.874700 0.808026 -0.143747 31.924874 0.43599269E+03 0.10264517E+05 8.751864 6.984853 0.056168 1.991992 0.999572 29.360154 84.654173 0.619984 0.419630 -1.061432 -0.002023 -0.020787 -0.011135 0.023668 0.013618 -0.009649 0.018856 0.013116 0.013400 -0.030214 0.012390 0.017825 9.736089 9.021227 -3.266727 -0.091039 9.713388 -3.908403 10.473653 -0.004420 29 C 2.651637 1.757019 12.358642 0.075620 27.126165 0.35024506E+03 0.78333992E+04 7.964550 6.331590 0.171964 2.065645 0.999781 26.530074 75.400409 0.638033 0.429225 -1.051821 0.033119 -0.013931 -0.038339 0.052544 0.016560 -0.013754 0.031883 -0.004006 -0.073959 -0.049379 0.014150 0.035229 8.861730 7.946208 -2.854957 -0.473806 8.792929 -3.140525 9.846054 0.000225 30 C 3.653928 9.961131 1.657432 0.578364 23.952615 0.25079337E+03 0.52082355E+04 7.647698 5.620760 -0.010098 2.052597 0.999411 22.642684 63.932875 0.624347 0.472395 -1.017364 0.032110 -0.037541 0.041678 0.064633 0.034959 0.018972 0.080265 -0.077435 -0.012029 -0.066716 -0.045366 0.112082 9.020273 10.520701 -1.888936 -0.531258 7.380306 -3.447057 9.159813 -0.000176 31 C 1.011581 10.802106 4.760886 0.078236 26.855148 0.33572134E+03 0.74221784E+04 7.876141 6.171939 0.231608 2.090128 0.999770 26.140044 73.626158 0.651116 0.425496 -1.055156 -0.026904 -0.045440 0.005840 0.053129 -0.002041 0.012510 -0.034985 0.021155 -0.053920 -0.046830 0.013722 0.033108 8.842938 7.826354 1.554606 -2.041929 8.646108 3.333143 10.056354 0.000204 32 C -0.842803 0.629917 5.898192 -0.148390 33.020454 0.44322648E+03 0.10477351E+05 8.977349 7.057838 0.102203 2.009698 0.999671 29.349578 84.783117 0.614796 0.421453 -1.060331 -0.001185 -0.014639 0.015190 0.021129 0.003575 0.014853 -0.004939 -0.009978 -0.036563 -0.022905 0.010667 0.012237 10.080461 8.879135 1.343263 -2.733280 9.730434 4.150650 11.631813 -0.004290 33 C 3.065643 0.193655 6.701955 0.036487 35.402372 0.42858456E+03 0.99708925E+04 9.414198 6.917312 0.068998 2.035064 0.999279 26.589631 74.342714 0.628839 0.418668 -1.070145 0.013478 -0.024372 -0.025237 0.037584 -0.008301 0.024812 -0.020649 0.020848 -0.038783 -0.034427 -0.004141 0.038568 11.279931 8.924809 1.356160 -2.762789 11.501428 5.866749 13.413555 -0.004487 34 C 3.908374 9.933934 6.310481 -0.155016 32.298725 0.43961799E+03 0.10383542E+05 8.843003 7.020300 0.090301 2.003863 0.999580 29.558352 85.693358 0.616835 0.420404 -1.059693 0.003876 0.012404 -0.000213 0.012998 0.001422 0.008370 -0.022301 0.018550 -0.002348 -0.028607 0.007812 0.020794 9.888488 8.211448 1.946120 -1.508582 10.729586 4.383199 10.724429 -0.004591 35 C 4.278454 9.277909 5.148849 0.087057 28.092910 0.37041862E+03 0.84372245E+04 8.320667 6.626252 -0.132754 1.971756 0.998652 27.031051 78.614029 0.604958 0.444503 -1.038236 0.028624 0.038798 -0.019238 0.051911 -0.009868 0.029896 -0.034061 0.020947 -0.095284 -0.057522 0.005608 0.051914 9.295439 8.629091 1.744134 -2.198390 9.235723 2.967064 10.021503 0.001274 36 C 2.654653 0.956298 7.953619 0.548588 23.954329 0.26650151E+03 0.56132505E+04 7.665122 5.792846 -0.113482 2.011230 0.999050 23.153414 65.613449 0.615851 0.472189 -1.018543 0.004543 0.032068 0.046348 0.056543 -0.044481 0.058381 -0.057032 -0.001242 -0.035098 -0.068033 -0.038587 0.106620 8.929938 7.747121 1.217508 -1.779062 8.933899 3.914827 10.108793 0.000805 37 C 2.562131 6.420991 1.615301 0.091689 27.881908 0.35616579E+03 0.80439096E+04 8.312679 6.519728 -0.144475 1.975506 0.998061 26.770453 77.858022 0.605973 0.447546 -1.035111 -0.039459 0.015404 -0.026598 0.050017 0.031404 0.000004 -0.040485 0.003057 -0.034124 -0.052373 0.000353 0.052020 9.364774 8.685730 -3.044119 0.361273 8.418128 3.126380 10.990463 0.001334 38 C 3.034560 5.532148 0.665330 -0.149614 31.822800 0.43390453E+03 0.10197391E+05 8.718794 6.944115 0.156363 2.028133 0.999730 29.182468 83.914212 0.625375 0.416746 -1.063859 -0.006952 0.004164 -0.003015 0.008646 -0.001193 0.005569 -0.016727 0.006964 -0.027103 -0.021948 0.006046 0.015902 9.733785 8.450419 -2.561049 0.314729 8.942216 4.202685 11.808721 -0.003310 39 C -0.071344 5.460349 11.963156 0.027056 34.622928 0.43076011E+03 0.10031756E+05 9.258822 6.929223 0.070549 2.035406 0.999341 26.615932 74.395105 0.629216 0.417989 -1.070840 -0.017434 0.018290 0.030555 0.039650 0.029027 -0.005004 -0.017444 0.028088 -0.066381 -0.035049 -0.011024 0.046073 10.956378 9.571481 -3.754204 -0.299692 10.623396 5.271183 12.674256 -0.003450 40 C -1.146132 6.314378 11.731181 -0.147887 32.029018 0.43791180E+03 0.10320366E+05 8.766643 6.997231 0.052404 1.989974 0.999640 29.425126 84.867693 0.619870 0.419273 -1.061725 -0.001713 -0.021085 0.010446 0.023593 0.010953 0.008872 -0.020034 0.013065 0.005994 -0.029097 0.011266 0.017830 9.752321 9.036452 -3.272683 0.090876 9.730258 3.915553 10.490254 -0.004414 41 C 5.901663 7.196688 0.180565 0.078849 27.006049 0.34829654E+03 0.77781258E+04 7.939702 6.313014 0.169067 2.065957 0.999748 26.450682 75.091937 0.639182 0.429097 -1.052012 0.033839 -0.014261 0.037423 0.052430 0.016819 0.013222 -0.031462 -0.004676 -0.079889 -0.049796 0.013711 0.036085 8.833175 7.921743 -2.845995 0.473200 8.764515 3.126957 9.813266 0.000222 42 C 0.403907 4.521461 10.881775 0.578188 23.971806 0.25100643E+03 0.52141724E+04 7.655043 5.625284 -0.005101 2.053531 0.999384 22.651491 63.983263 0.623692 0.472754 -1.017092 0.031943 -0.037698 -0.042827 0.065388 0.033410 -0.019054 -0.080076 -0.077007 -0.014497 -0.066352 -0.044859 0.111211 9.029766 10.531029 -1.892220 0.531181 7.388514 3.451612 9.169756 -0.000168 43 N 2.055405 4.259268 8.157757 -0.192901 36.060169 0.52378120E+03 0.12681998E+05 9.176070 7.449529 -0.057044 2.011277 0.999045 27.569126 76.054067 0.636692 0.397319 -1.095376 -0.029174 0.067111 -0.112295 0.134034 0.012865 -0.014832 0.039357 0.035285 -0.135930 -0.070199 0.025636 0.044564 10.309059 9.999815 2.340954 2.153289 10.451628 -2.902616 10.475733 -0.063821 44 N -1.720581 1.807064 11.148609 -0.206910 36.436320 0.53192970E+03 0.12936004E+05 9.237306 7.504102 -0.000537 2.021881 0.999285 27.931270 77.357432 0.634433 0.396985 -1.095021 0.047809 -0.088669 0.099079 0.141296 0.004652 -0.044456 0.044861 0.007809 -0.041618 -0.069561 0.011522 0.058039 10.356825 10.137555 -3.382443 -1.288055 9.283158 -2.535168 11.649763 -0.054912 45 N 5.305421 9.698940 4.381450 -0.191862 36.040231 0.52340707E+03 0.12671073E+05 9.174199 7.447989 -0.063357 2.009619 0.999047 27.558799 76.027743 0.636594 0.397438 -1.095259 -0.028677 0.066987 0.111584 0.133269 0.013729 0.013872 -0.039080 0.035624 -0.133685 -0.069410 0.024635 0.044775 10.306975 9.997281 2.340403 -2.151928 10.449918 2.902568 10.473725 -0.063753 46 N 1.529442 7.246734 1.390598 -0.208749 36.509877 0.53333539E+03 0.12978280E+05 9.247495 7.512620 0.000430 2.021895 0.999275 27.965631 77.467617 0.634272 0.396838 -1.095162 0.047291 -0.087617 -0.099199 0.140547 0.005345 0.044481 -0.044775 0.010130 -0.038992 -0.069584 0.011709 0.057875 10.368549 10.146087 -3.386767 1.285813 9.295736 2.541848 11.663822 -0.054791 47 O 1.680441 7.381639 4.278879 -0.530580 41.863849 0.64087775E+03 0.16129783E+05 9.734246 7.972074 0.015727 2.056163 0.995137 28.100625 76.066656 0.654416 0.371876 -1.126780 -0.011965 -0.024377 -0.012145 0.029747 0.012999 -0.030681 -0.016387 -0.045556 -0.055926 -0.046987 0.001080 0.045908 11.106624 8.931527 2.562287 -0.815689 13.626890 -4.659432 10.761454 -0.067322 48 O 4.879860 6.039127 3.977436 -0.570485 32.646099 0.52362919E+03 0.12490755E+05 8.012354 7.054049 0.792982 2.289903 0.998000 27.974838 72.977646 0.720538 0.356356 -1.142400 0.004814 0.001411 0.007439 0.008973 -0.022743 0.018429 0.094450 0.132083 -0.048280 -0.137834 0.059701 0.078133 8.509024 10.627407 1.171621 3.388404 6.165752 -0.068210 8.733914 -0.000040 49 O 4.855930 9.556854 1.522009 -0.564105 45.587003 0.66884396E+03 0.16985615E+05 10.198658 8.066924 0.031441 2.042177 0.997309 28.737760 77.711337 0.661039 0.364857 -1.134077 -0.024470 -0.003578 0.018342 0.030790 -0.023634 0.020015 0.036804 0.037698 -0.096234 -0.065946 0.019591 0.046355 11.890562 17.629745 -5.395784 1.444578 9.820203 -1.717951 8.221738 -0.052863 50 O 2.883609 9.657815 2.583829 -0.574809 43.310879 0.66185211E+03 0.16781934E+05 9.898987 8.109595 0.024851 2.046572 0.994928 28.760352 77.984564 0.648271 0.372622 -1.126913 0.021085 0.001964 0.002140 0.021284 0.060656 -0.040719 0.035176 -0.027044 0.069472 -0.097661 0.046322 0.051339 11.203112 13.234630 2.194352 -4.753634 7.633489 -2.538934 12.741218 0.000846 51 O 3.388325 1.941967 8.260328 -0.530335 41.861149 0.64083327E+03 0.16128921E+05 9.735943 7.973519 0.015444 2.056290 0.994870 28.097456 76.066955 0.654123 0.372037 -1.126621 -0.011923 -0.024839 0.012307 0.030176 0.012883 0.029248 0.015982 -0.043676 -0.054786 -0.045009 0.000492 0.044517 11.108716 8.933394 2.563006 0.816536 13.630446 4.659785 10.762308 -0.067470 52 O 1.629843 0.599455 8.561771 -0.569910 32.652784 0.52375338E+03 0.12494164E+05 8.012268 7.054151 0.797926 2.291230 0.997993 27.979937 72.986636 0.720662 0.356282 -1.142487 0.004582 0.000555 -0.007308 0.008643 -0.023783 -0.017843 -0.094001 0.133435 -0.047566 -0.137900 0.059061 0.078839 8.508875 10.626792 1.171628 -3.388218 6.166071 0.068733 8.733763 -0.000055 53 O 1.605908 4.117184 11.017198 -0.563977 45.570499 0.66857096E+03 0.16977343E+05 10.197934 8.066312 0.032941 2.042853 0.997258 28.729221 77.691061 0.660922 0.364950 -1.133978 -0.025467 -0.003198 -0.016893 0.030728 -0.024870 -0.019797 -0.036555 0.039037 -0.100899 -0.066819 0.018328 0.048491 11.889738 17.627048 -5.396479 -1.443859 9.821355 1.716709 8.220810 -0.052957 54 O -0.366411 4.218144 9.955378 -0.574793 43.227779 0.66030271E+03 0.16731420E+05 9.883375 8.097546 0.031994 2.049167 0.994997 28.731132 77.857606 0.649115 0.372387 -1.127186 0.021420 0.001860 -0.002236 0.021617 0.060258 0.040568 -0.035233 -0.024908 0.069351 -0.097088 0.046432 0.050656 11.184647 13.210300 2.189584 4.745245 7.621785 2.533537 12.721858 0.000837 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -1.999205 The total net atomic charge of the unit cell is 0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 5740 The rms potential error without charges in kcal/mol is= 2.76504 The rms potential error with partial charges in kcal/mol is= 0.37570 The RRMSE value at monopole order= 0.13587 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.36795 The RRMSE value at monopole order with cloud penetration is= 0.13307 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30398 The RRMSE value at dipole order= 0.10994 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.28990 The RRMSE value at dipole order with cloud penetration= 0.10485 ****************************************************** 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.