100 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.083500 0.000000 0.000000 }, { 0.827729 9.045708 0.000000 }, { 0.439688 0.401291 15.908166 }] Er 4.572824 2.517760 0.174831 2.067174 Er 7.207092 4.921985 7.779252 2.067175 Er 5.778093 6.929239 15.733335 2.067174 Er 3.143825 4.525014 8.128914 2.067175 H 7.158882 0.902969 12.379735 0.098392 H 6.066906 7.981069 11.655913 0.114493 H 7.509839 7.643257 12.177701 0.114010 H 8.460215 8.724529 10.289402 0.096851 H 5.783301 9.116652 9.374682 0.116975 H 6.233206 0.480934 8.558593 0.114231 H 6.793638 2.113268 10.155773 0.095782 H 4.463010 1.392197 11.620915 0.118517 H 5.477313 2.511915 12.045663 0.117480 H 9.019199 2.600830 11.482514 0.098391 H 2.070054 4.333251 12.206336 0.114493 H 2.274973 2.865538 11.684548 0.114009 H 1.111598 2.017647 13.572847 0.096851 H 0.965038 4.719155 14.487567 0.116975 H 9.523830 3.484197 15.303656 0.114231 H 7.847218 3.074842 13.706476 0.095781 H 8.777667 5.330066 12.241334 0.118516 H 7.570180 4.422017 11.816586 0.117480 H 3.192035 8.544030 3.528431 0.098392 H 4.284011 1.465930 4.252253 0.114493 H 2.841078 1.803742 3.730465 0.114010 H 1.890702 0.722470 5.618764 0.096852 H 4.567616 0.330347 6.533484 0.116975 H 4.117711 8.966065 7.349573 0.114230 H 3.557279 7.333731 5.752393 0.095781 H 5.887907 8.054802 4.287251 0.118517 H 4.873604 6.935084 3.862503 0.117480 H 1.331718 6.846169 4.425652 0.098392 H 8.280863 5.113748 3.701830 0.114493 H 8.075944 6.581461 4.223618 0.114009 H 9.239319 7.429352 2.335319 0.096851 H 9.385879 4.727844 1.420599 0.116975 H 0.827087 5.962802 0.604510 0.114231 H 2.503699 6.372157 2.201690 0.095781 H 1.573250 4.116933 3.666832 0.118516 H 2.780737 5.024982 4.091580 0.117480 C 6.224627 0.609064 12.382916 -0.120382 C 6.986101 8.291074 11.681366 -0.230724 C 7.532982 8.410504 10.248041 -0.094657 C 5.867797 0.389510 9.452632 -0.215196 C 5.877824 1.763239 10.157364 -0.110950 C 5.398193 1.648814 11.609780 -0.213681 C 5.747922 0.580212 13.821015 0.752469 C 7.495348 7.106087 9.493993 0.629309 C 4.990320 2.719064 9.392181 0.677386 C 9.397015 3.504416 11.479333 -0.120383 C 1.677577 3.446129 12.180883 -0.230724 C 1.508810 2.912406 13.614208 -0.094657 C 9.648171 3.839755 14.409617 -0.215196 C 8.279244 3.954950 13.704885 -0.110950 C 8.436899 4.422158 12.252469 -0.213681 C 9.469187 3.976508 10.041234 0.752469 C 2.811229 2.831020 14.368256 0.629308 C 7.408269 4.925860 14.470068 0.677386 C 4.126290 8.837935 3.525250 -0.120383 C 3.364816 1.155925 4.226800 -0.230724 C 2.817935 1.036495 5.660125 -0.094658 C 4.483120 9.057489 6.455534 -0.215196 C 4.473093 7.683760 5.750802 -0.110950 C 4.952724 7.798185 4.298386 -0.213681 C 4.602995 8.866787 2.087151 0.752469 C 2.855569 2.340912 6.414173 0.629309 C 5.360597 6.727935 6.515985 0.677386 C 0.953902 5.942583 4.428833 -0.120382 C 8.673340 6.000870 3.727283 -0.230723 C 8.842107 6.534593 2.293958 -0.094657 C 0.702746 5.607244 1.498549 -0.215196 C 2.071673 5.492049 2.203281 -0.110950 C 1.914018 5.024841 3.655697 -0.213681 C 0.881730 5.470491 5.866932 0.752469 C 7.539688 6.615979 1.539910 0.629308 C 2.942648 4.521139 1.438098 0.677386 O 5.899630 1.638891 14.479613 -0.706773 O 6.051665 8.587270 14.279170 -0.711796 O 8.459831 6.787573 8.736765 -0.648328 O 6.483139 6.361341 9.554444 -0.664924 O 5.485188 3.681397 8.741537 -0.783557 O 3.749104 2.556202 9.390590 -0.612101 O 8.401088 3.921903 9.382636 -0.706772 O 1.467763 4.403668 9.583079 -0.711796 O 3.040530 1.841525 15.125484 -0.648327 O 3.645113 3.771153 14.307805 -0.664924 O 6.404845 4.520743 15.120712 -0.783556 O 7.683559 6.147071 14.471659 -0.612101 O 4.451287 7.808108 1.428553 -0.706772 O 4.299252 0.859729 1.628996 -0.711795 O 1.891086 2.659426 7.171401 -0.648327 O 3.867778 3.085658 6.353722 -0.664925 O 4.865729 5.765602 7.166629 -0.783556 O 6.601813 6.890797 6.517576 -0.612101 O 1.949829 5.525096 6.525530 -0.706773 O 8.883154 5.043331 6.325087 -0.711796 O 7.310387 7.605474 0.782682 -0.648327 O 6.705804 5.675846 1.600361 -0.664924 O 3.946072 4.926256 0.787454 -0.783556 O 2.667358 3.299928 1.436507 -0.612101 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 Er 4.572824 2.517760 0.174831 2.067174 93.074285 0.19655306E+04 0.59845502E+05 13.556232 11.944886 2.266517 2.500384 0.999907 67.380297 149.637597 0.738991 0.272217 -1.332563 0.043907 0.000658 0.005848 0.044299 0.008250 0.068570 0.010498 0.108990 0.086605 -0.070058 -0.034207 0.104265 15.026089 13.082916 -0.027596 -2.217195 16.917848 0.121569 15.077503 -0.000010 2 Er 7.207092 4.921985 7.779252 2.067175 93.074220 0.19655291E+04 0.59845445E+05 13.556225 11.944880 2.266515 2.500384 0.999907 67.380283 149.637539 0.738991 0.272217 -1.332563 -0.004655 -0.043667 -0.005843 0.044302 0.018002 0.016701 0.067327 -0.104186 0.086605 -0.070058 -0.034207 0.104265 15.026080 16.880982 -0.375141 -0.080979 13.119762 -2.219046 15.077496 -0.000011 3 Er 5.778093 6.929239 15.733335 2.067174 93.074406 0.19655334E+04 0.59845613E+05 13.556247 11.944897 2.266516 2.500384 0.999907 67.380301 149.637645 0.738990 0.272217 -1.332563 -0.043907 -0.000660 -0.005847 0.044300 0.008249 0.068569 0.010498 0.108989 0.086608 -0.070058 -0.034207 0.104265 15.026107 13.082930 -0.027592 -2.217201 16.917871 0.121563 15.077521 -0.000011 4 Er 3.143825 4.525014 8.128914 2.067175 93.074147 0.19655272E+04 0.59845372E+05 13.556217 11.944874 2.266516 2.500384 0.999907 67.380265 149.637476 0.738991 0.272217 -1.332563 0.004655 0.043667 0.005843 0.044302 0.018002 0.016702 0.067327 -0.104186 0.086608 -0.070059 -0.034206 0.104265 15.026071 16.880971 -0.375144 -0.080978 13.119754 -2.219044 15.077488 -0.000009 5 H 7.158882 0.902969 12.379735 0.098392 1.066857 0.85064743E+01 0.84345828E+02 1.693629 1.676188 -0.711354 2.522450 0.999032 3.533136 9.767095 0.498729 1.238588 -0.718604 0.031139 0.006774 -0.005889 0.032407 -0.003206 0.005082 -0.000135 0.004248 -0.015802 -0.007559 -0.000532 0.008091 1.703889 1.971827 0.283825 0.038107 1.624928 0.049872 1.514913 0.000004 6 H 6.066906 7.981069 11.655913 0.114493 1.252132 0.10963047E+02 0.11587950E+03 1.897792 1.919004 -1.022945 2.384564 0.995820 3.687438 10.541823 0.460023 1.259655 -0.715225 -0.026003 -0.004421 -0.004453 0.026749 0.000778 -0.000370 0.001028 0.011524 -0.023692 -0.008080 -0.001688 0.009768 1.866598 2.094638 0.188272 0.009336 1.783950 0.032911 1.721205 0.000002 7 H 7.509839 7.643257 12.177701 0.114010 1.064111 0.80278357E+01 0.78908415E+02 1.725359 1.655606 -0.891792 2.445056 0.997176 3.567736 10.006100 0.486670 1.280403 -0.708576 0.019269 -0.016903 0.016311 0.030381 -0.003741 0.006816 0.001694 0.002345 -0.005018 -0.008537 0.000785 0.007751 1.758884 1.530847 -0.385615 0.221732 2.017963 -0.357081 1.727843 0.000002 8 H 8.460215 8.724529 10.289402 0.096851 1.163779 0.95601574E+01 0.96533513E+02 1.726847 1.725530 -0.718393 2.520529 0.999193 3.436738 9.248854 0.519376 1.167915 -0.737307 0.032858 0.011381 0.001227 0.034794 0.001360 0.001690 -0.004377 0.010152 -0.002349 -0.007846 0.001943 0.005903 1.714957 1.990019 0.162433 0.020399 1.648658 0.079483 1.506195 0.000002 9 H 5.783301 9.116652 9.374682 0.116975 1.101347 0.92115260E+01 0.93697165E+02 1.771933 1.782004 -0.946632 2.424652 0.996617 3.610246 10.295260 0.465794 1.292758 -0.706980 -0.025200 -0.010185 0.003594 0.027417 0.003360 -0.000734 0.001087 0.007076 -0.012884 -0.005020 -0.002014 0.007034 1.756705 1.992532 0.157675 0.207914 1.656625 0.076960 1.620957 0.000003 10 H 6.233206 0.480934 8.558593 0.114231 1.093326 0.87137316E+01 0.86633435E+02 1.709346 1.691848 -0.647331 2.561913 0.999710 3.385524 9.270226 0.500121 1.231828 -0.721989 0.016435 0.000585 -0.024813 0.029768 -0.000451 -0.007418 -0.001398 -0.000187 0.009075 -0.007304 -0.001250 0.008555 1.702718 1.469934 -0.002205 -0.157062 1.495466 -0.002783 2.142753 0.000002 11 H 6.793638 2.113268 10.155773 0.095782 1.015244 0.78967375E+01 0.77954283E+02 1.719429 1.677375 -1.133961 2.330782 0.994031 3.810226 11.007684 0.464376 1.336115 -0.695196 0.034208 0.010101 0.001517 0.035701 -0.000221 -0.001642 0.004010 0.004355 -0.000378 -0.005347 0.001213 0.004135 1.749623 2.076349 0.367213 0.061981 1.692114 -0.006005 1.480406 0.000002 12 H 4.463010 1.392197 11.620915 0.118517 1.031479 0.82844503E+01 0.81701537E+02 1.669897 1.669090 -0.716358 2.534250 0.999223 3.419733 9.465316 0.492507 1.261035 -0.714522 -0.027151 -0.011614 -0.001426 0.029565 0.006037 -0.004962 -0.000949 0.009965 -0.008356 -0.007009 -0.003963 0.010972 1.662865 2.052335 0.032653 -0.031058 1.448868 -0.013255 1.487394 0.000003 13 H 5.477313 2.511915 12.045663 0.117480 0.984706 0.75644139E+01 0.73339968E+02 1.648862 1.617885 -0.743815 2.521151 0.998919 3.469999 9.701596 0.486843 1.297632 -0.705405 0.004882 0.026925 0.014517 0.030977 0.002086 0.001516 0.002953 -0.016793 -0.011899 -0.007164 -0.004111 0.011275 1.661442 1.434216 0.072321 0.036500 1.931175 0.309100 1.618936 0.000004 14 H 9.019199 2.600830 11.482514 0.098391 1.066858 0.85064815E+01 0.84345910E+02 1.693629 1.676188 -0.711354 2.522450 0.999032 3.533137 9.767096 0.498730 1.238588 -0.718605 -0.009583 -0.030392 0.005889 0.032407 -0.002767 0.000328 0.005073 -0.005341 -0.015802 -0.007559 -0.000532 0.008091 1.703890 1.679321 0.310591 0.053137 1.917435 0.033404 1.514914 0.000005 15 H 2.070054 4.333251 12.206336 0.114493 1.252138 0.10963118E+02 0.11588045E+03 1.897798 1.919010 -1.022951 2.384561 0.995820 3.687448 10.541863 0.460022 1.259655 -0.715225 0.006772 0.025491 0.004453 0.026749 0.001811 0.000990 -0.000462 -0.011050 -0.023692 -0.008080 -0.001688 0.009768 1.866604 1.820706 0.213341 0.033625 2.057895 0.006298 1.721211 0.000001 16 H 2.274973 2.865538 11.684548 0.114009 1.064111 0.80278290E+01 0.78908334E+02 1.725359 1.655606 -0.891793 2.445056 0.997176 3.567735 10.006097 0.486670 1.280404 -0.708576 0.015077 -0.020729 -0.016311 0.030382 -0.003466 0.002308 0.006633 -0.003664 -0.005018 -0.008537 0.000785 0.007752 1.758884 1.943931 -0.423414 -0.335390 1.604878 0.253348 1.727843 0.000002 17 H 1.111598 2.017647 13.572847 0.096851 1.163782 0.95601953E+01 0.96534037E+02 1.726854 1.725537 -0.718394 2.520529 0.999193 3.436745 9.248894 0.519373 1.167919 -0.737306 -0.014328 -0.031684 -0.001226 0.034794 0.002259 -0.004205 0.002081 -0.009489 -0.002349 -0.007846 0.001943 0.005903 1.714964 1.680980 0.190714 0.081012 1.957712 0.013072 1.506201 0.000002 18 H 0.965038 4.719155 14.487567 0.116975 1.101347 0.92115276E+01 0.93697200E+02 1.771934 1.782005 -0.946632 2.424653 0.996617 3.610248 10.295272 0.465794 1.292759 -0.706980 0.012438 0.024167 -0.003594 0.027417 0.003946 0.001016 -0.000830 -0.005739 -0.012884 -0.005020 -0.002014 0.007033 1.756706 1.688032 0.185539 0.095586 1.961127 0.200036 1.620958 0.000003 19 H 9.523830 3.484197 15.303656 0.114231 1.093325 0.87137163E+01 0.86633243E+02 1.709345 1.691847 -0.647330 2.561913 0.999710 3.385521 9.270215 0.500121 1.231828 -0.721989 -0.002080 -0.016313 0.024813 0.029768 -0.000460 -0.002068 -0.007260 0.000020 0.009075 -0.007304 -0.001250 0.008555 1.702716 1.494852 -0.004485 -0.017083 1.470545 -0.156155 2.142751 0.000002 20 H 7.847218 3.074842 13.706476 0.095781 1.015245 0.78967475E+01 0.77954396E+02 1.719429 1.677375 -1.133959 2.330783 0.994031 3.810227 11.007683 0.464377 1.336114 -0.695196 -0.013176 -0.033146 -0.001517 0.035701 0.000178 0.003844 -0.002001 -0.004364 -0.000378 -0.005347 0.001213 0.004135 1.749624 1.761951 0.395983 -0.000333 2.006513 0.062270 1.480407 0.000002 21 H 8.777667 5.330066 12.241334 0.118516 1.031481 0.82844662E+01 0.81701734E+02 1.669898 1.669092 -0.716358 2.534249 0.999223 3.419736 9.465327 0.492506 1.261036 -0.714522 0.014040 0.025980 0.001426 0.029565 0.006841 -0.001397 -0.004855 -0.007609 -0.008356 -0.007010 -0.003963 0.010972 1.662867 1.459807 0.086873 -0.016030 2.041400 -0.029721 1.487395 0.000003 22 H 7.570180 4.422017 11.816586 0.117480 0.984706 0.75644082E+01 0.73339906E+02 1.648862 1.617885 -0.743815 2.521151 0.998919 3.469999 9.701599 0.486843 1.297633 -0.705405 -0.027258 -0.002408 -0.014517 0.030977 0.000528 0.003079 0.001240 0.017271 -0.011899 -0.007164 -0.004111 0.011275 1.661442 1.940174 0.026024 0.311140 1.425217 0.008182 1.618936 0.000004 23 H 3.192035 8.544030 3.528431 0.098392 1.066859 0.85064876E+01 0.84345999E+02 1.693631 1.676190 -0.711356 2.522449 0.999032 3.533139 9.767108 0.498729 1.238589 -0.718604 -0.031139 -0.006774 0.005889 0.032407 -0.003206 0.005082 -0.000136 0.004248 -0.015802 -0.007559 -0.000532 0.008091 1.703891 1.971829 0.283826 0.038107 1.624930 0.049873 1.514915 0.000004 24 H 4.284011 1.465930 4.252253 0.114493 1.252134 0.10963068E+02 0.11587978E+03 1.897793 1.919005 -1.022948 2.384563 0.995820 3.687441 10.541833 0.460023 1.259655 -0.715225 0.026002 0.004421 0.004453 0.026749 0.000778 -0.000370 0.001028 0.011523 -0.023692 -0.008080 -0.001688 0.009768 1.866599 2.094639 0.188273 0.009336 1.783952 0.032911 1.721206 0.000002 25 H 2.841078 1.803742 3.730465 0.114010 1.064110 0.80278262E+01 0.78908311E+02 1.725360 1.655606 -0.891792 2.445057 0.997176 3.567735 10.006102 0.486669 1.280405 -0.708576 -0.019269 0.016903 -0.016311 0.030382 -0.003741 0.006816 0.001694 0.002345 -0.005018 -0.008537 0.000786 0.007751 1.758885 1.530848 -0.385615 0.221732 2.017963 -0.357081 1.727843 0.000002 26 H 1.890702 0.722470 5.618764 0.096852 1.163782 0.95601935E+01 0.96533992E+02 1.726852 1.725535 -0.718399 2.520526 0.999193 3.436744 9.248883 0.519374 1.167917 -0.737307 -0.032857 -0.011381 -0.001226 0.034794 0.001360 0.001689 -0.004377 0.010152 -0.002349 -0.007846 0.001943 0.005903 1.714962 1.990024 0.162434 0.020399 1.648663 0.079483 1.506199 0.000002 27 H 4.567616 0.330347 6.533484 0.116975 1.101346 0.92115179E+01 0.93697072E+02 1.771933 1.782004 -0.946633 2.424653 0.996617 3.610245 10.295260 0.465794 1.292759 -0.706980 0.025200 0.010185 -0.003594 0.027417 0.003360 -0.000734 0.001087 0.007076 -0.012884 -0.005020 -0.002014 0.007034 1.756705 1.992532 0.157675 0.207914 1.656625 0.076960 1.620957 0.000002 28 H 4.117711 8.966065 7.349573 0.114230 1.093328 0.87137529E+01 0.86633705E+02 1.709349 1.691851 -0.647333 2.561912 0.999710 3.385527 9.270239 0.500120 1.231829 -0.721989 -0.016435 -0.000584 0.024813 0.029768 -0.000451 -0.007418 -0.001398 -0.000187 0.009075 -0.007304 -0.001250 0.008555 1.702720 1.469936 -0.002205 -0.157062 1.495468 -0.002783 2.142757 0.000002 29 H 3.557279 7.333731 5.752393 0.095781 1.015244 0.78967358E+01 0.77954262E+02 1.719429 1.677375 -1.133959 2.330782 0.994031 3.810226 11.007683 0.464376 1.336115 -0.695196 -0.034208 -0.010101 -0.001517 0.035701 -0.000221 -0.001642 0.004010 0.004356 -0.000378 -0.005347 0.001213 0.004135 1.749623 2.076349 0.367213 0.061981 1.692114 -0.006005 1.480406 0.000002 30 H 5.887907 8.054802 4.287251 0.118517 1.031480 0.82844612E+01 0.81701673E+02 1.669898 1.669092 -0.716358 2.534249 0.999223 3.419735 9.465324 0.492507 1.261036 -0.714522 0.027151 0.011614 0.001426 0.029565 0.006037 -0.004962 -0.000949 0.009966 -0.008356 -0.007009 -0.003963 0.010972 1.662867 2.052336 0.032653 -0.031058 1.448869 -0.013255 1.487395 0.000003 31 H 4.873604 6.935084 3.862503 0.117480 0.984706 0.75644096E+01 0.73339917E+02 1.648861 1.617885 -0.743815 2.521151 0.998919 3.469998 9.701593 0.486843 1.297632 -0.705405 -0.004882 -0.026925 -0.014517 0.030977 0.002086 0.001516 0.002953 -0.016793 -0.011899 -0.007164 -0.004111 0.011275 1.661442 1.434216 0.072321 0.036500 1.931174 0.309100 1.618936 0.000004 32 H 1.331718 6.846169 4.425652 0.098392 1.066859 0.85064894E+01 0.84346018E+02 1.693631 1.676189 -0.711356 2.522449 0.999032 3.533139 9.767107 0.498729 1.238589 -0.718604 0.009583 0.030392 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2.520530 0.999193 3.436737 9.248858 0.519375 1.167917 -0.737307 0.014327 0.031684 0.001226 0.034795 0.002259 -0.004205 0.002081 -0.009490 -0.002349 -0.007846 0.001943 0.005903 1.714958 1.680974 0.190713 0.081011 1.957704 0.013072 1.506196 0.000002 36 H 9.385879 4.727844 1.420599 0.116975 1.101349 0.92115542E+01 0.93697533E+02 1.771936 1.782007 -0.946635 2.424651 0.996617 3.610252 10.295285 0.465794 1.292758 -0.706980 -0.012439 -0.024167 0.003594 0.027417 0.003946 0.001016 -0.000830 -0.005739 -0.012884 -0.005020 -0.002014 0.007034 1.756708 1.688034 0.185539 0.095586 1.961130 0.200037 1.620960 0.000003 37 H 0.827087 5.962802 0.604510 0.114231 1.093325 0.87137210E+01 0.86633313E+02 1.709346 1.691848 -0.647330 2.561913 0.999710 3.385522 9.270223 0.500120 1.231829 -0.721989 0.002080 0.016313 -0.024813 0.029768 -0.000461 -0.002068 -0.007259 0.000020 0.009075 -0.007304 -0.001250 0.008555 1.702717 1.494853 -0.004485 -0.017083 1.470546 -0.156155 2.142753 0.000002 38 H 2.503699 6.372157 2.201690 0.095781 1.015245 0.78967488E+01 0.77954419E+02 1.719430 1.677376 -1.133960 2.330782 0.994031 3.810228 11.007690 0.464376 1.336115 -0.695196 0.013176 0.033146 0.001517 0.035701 0.000178 0.003844 -0.002001 -0.004363 -0.000378 -0.005347 0.001213 0.004135 1.749624 1.761951 0.395983 -0.000333 2.006514 0.062270 1.480407 0.000002 39 H 1.573250 4.116933 3.666832 0.118516 1.031480 0.82844551E+01 0.81701597E+02 1.669897 1.669091 -0.716357 2.534250 0.999223 3.419734 9.465320 0.492507 1.261036 -0.714522 -0.014040 -0.025980 -0.001426 0.029565 0.006841 -0.001397 -0.004855 -0.007609 -0.008356 -0.007009 -0.003963 0.010972 1.662866 1.459806 0.086873 -0.016030 2.041398 -0.029721 1.487394 0.000003 40 H 2.780737 5.024982 4.091580 0.117480 0.984705 0.75643972E+01 0.73339768E+02 1.648860 1.617884 -0.743814 2.521152 0.998919 3.469996 9.701586 0.486843 1.297632 -0.705405 0.027258 0.002408 0.014517 0.030977 0.000528 0.003079 0.001240 0.017271 -0.011899 -0.007164 -0.004111 0.011275 1.661441 1.940172 0.026024 0.311140 1.425216 0.008182 1.618935 0.000004 41 C 6.224627 0.609064 12.382916 -0.120382 29.457395 0.44154442E+03 0.10381767E+05 8.314293 6.944804 -0.104754 1.983260 0.998342 27.692687 78.641055 0.635964 0.409616 -1.072632 -0.033251 -0.017695 -0.095082 0.102271 -0.017058 0.024349 -0.001334 -0.031725 -0.065404 -0.040377 0.003725 0.036652 9.441277 6.043802 -0.571680 -0.488523 9.491855 0.654378 12.788174 0.000001 42 C 6.986101 8.291074 11.681366 -0.230724 27.428036 0.44415929E+03 0.10574312E+05 8.046894 7.059775 -0.320258 1.879840 0.998057 30.527142 90.422657 0.611390 0.420799 -1.053783 0.027885 0.076759 -0.040753 0.091271 -0.014632 0.006776 0.012086 -0.024892 0.027098 -0.027343 0.005835 0.021509 8.752810 5.539667 -0.786849 -0.612553 9.776582 1.382964 10.942183 -0.000001 43 C 7.532982 8.410504 10.248041 -0.094657 28.818510 0.42872452E+03 0.10012325E+05 8.217008 6.869604 -0.211621 1.953854 0.997670 27.414519 77.739167 0.635379 0.412778 -1.069934 -0.064766 0.057585 0.035034 0.093478 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0.998078 29.717945 87.083740 0.614693 0.420994 -1.056190 0.064608 -0.059691 -0.038958 0.096202 -0.013098 -0.008389 -0.004399 -0.030136 0.029488 -0.027263 0.011806 0.015457 8.359508 6.386513 -1.006256 0.210977 7.844071 -1.297862 10.847939 -0.000004 47 C 5.747922 0.580212 13.821015 0.752469 20.099225 0.21223188E+03 0.42541805E+04 7.079363 5.365396 -0.408722 1.968277 0.998021 20.662845 58.520456 0.600726 0.508656 -0.992407 -0.024370 -0.002586 0.071735 0.075805 -0.053594 0.068261 -0.017557 0.130467 -0.179749 -0.085855 -0.053299 0.139155 8.141377 4.385100 0.930600 -1.586215 9.537125 -0.114898 10.501908 0.000022 48 C 7.495348 7.106087 9.493993 0.629309 20.594305 0.24750262E+03 0.51229873E+04 7.039494 5.640817 -0.110430 2.030331 0.999413 22.066315 62.204282 0.613800 0.482098 -1.012199 -0.004472 -0.030898 -0.011888 0.033407 -0.039598 0.043317 -0.093040 0.032515 0.117673 -0.099582 -0.028194 0.127775 7.963790 6.380706 -0.400322 -1.313949 10.537987 3.677230 6.972677 0.000014 49 C 4.990320 2.719064 9.392181 0.677386 20.733196 0.22985797E+03 0.46879130E+04 7.138023 5.500614 -0.135402 2.034785 0.999344 21.538892 61.002819 0.608404 0.493621 -1.002524 -0.017047 0.037571 -0.034227 0.053607 0.024581 -0.023597 0.098652 -0.074497 0.186682 -0.102242 -0.034581 0.136823 8.183175 8.685550 -0.667152 1.263404 8.998941 -3.642086 6.865035 0.000018 50 C 9.397015 3.504416 11.479333 -0.120383 29.457408 0.44154465E+03 0.10381774E+05 8.314295 6.944806 -0.104754 1.983259 0.998342 27.692696 78.641085 0.635964 0.409616 -1.072632 0.020651 0.031500 0.095082 0.102271 -0.019654 0.000891 0.024370 0.025005 -0.065404 -0.040377 0.003725 0.036652 9.441279 9.359474 -0.875081 0.607137 6.176188 -0.546118 12.788177 0.000002 51 C 1.677577 3.446129 12.180883 -0.230724 27.428039 0.44415944E+03 0.10574317E+05 8.046896 7.059777 -0.320259 1.879839 0.998057 30.527152 90.422714 0.611390 0.420799 -1.053783 -0.078980 -0.020775 0.040754 0.091271 -0.016648 0.012653 0.005647 0.019168 0.027098 -0.027344 0.005835 0.021509 8.752812 9.598596 -1.158260 1.321394 5.717657 -0.736028 10.942183 -0.000000 52 C 1.508810 2.912406 13.614208 -0.094657 28.818488 0.42872419E+03 0.10012317E+05 8.217006 6.869602 -0.211620 1.953855 0.997670 27.414523 77.739205 0.635379 0.412778 -1.069934 -0.051444 0.069744 -0.035033 0.093478 -0.012447 -0.025778 -0.004042 -0.031166 0.041667 -0.039358 0.011836 0.027522 9.303200 11.306113 -1.957616 2.243623 6.452523 -0.622061 10.150965 0.000009 53 C 9.648171 3.839755 14.409617 -0.215196 25.923733 0.43104725E+03 0.10166248E+05 7.722983 6.939930 -0.116095 1.956299 0.997212 29.720330 87.079138 0.619803 0.419002 -1.056914 -0.017985 -0.040601 -0.086928 0.097613 -0.014286 0.005749 -0.006694 0.031727 0.017641 -0.024885 0.002693 0.022192 8.293659 10.752885 -1.817038 0.558214 6.219493 0.793041 7.908597 -0.000002 54 C 8.279244 3.954950 13.704885 -0.110950 30.133473 0.45525882E+03 0.10825522E+05 8.549920 7.146355 -0.279046 1.932141 0.996722 28.042542 81.037367 0.612313 0.420671 -1.061663 0.087765 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5.640816 -0.110427 2.030332 0.999413 22.066321 62.204304 0.613800 0.482098 -1.012199 0.031177 0.001638 0.011888 0.033407 -0.035990 -0.088705 0.051615 -0.046348 0.117672 -0.099582 -0.028193 0.127775 7.963789 10.430811 -0.770924 3.542199 6.487880 -1.643565 6.972676 0.000014 58 C 7.408269 4.925860 14.470068 0.677386 20.733191 0.22985787E+03 0.46879103E+04 7.138020 5.500611 -0.135401 2.034786 0.999344 21.538885 61.002779 0.608405 0.493621 -1.002524 -0.035861 0.020399 0.034228 0.053607 0.017412 0.096091 -0.032489 0.082182 0.186682 -0.102242 -0.034581 0.136823 8.183172 8.875257 -0.684509 -3.511806 8.809227 1.590029 6.865032 0.000018 59 C 4.126290 8.837935 3.525250 -0.120383 29.457417 0.44154483E+03 0.10381780E+05 8.314298 6.944808 -0.104756 1.983259 0.998342 27.692706 78.641137 0.635963 0.409616 -1.072632 0.033251 0.017695 0.095082 0.102271 -0.017059 0.024349 -0.001334 -0.031725 -0.065404 -0.040377 0.003725 0.036652 9.441284 6.043805 -0.571681 -0.488522 9.491862 0.654380 12.788183 0.000002 60 C 3.364816 1.155925 4.226800 -0.230724 27.428042 0.44415942E+03 0.10574316E+05 8.046896 7.059776 -0.320259 1.879839 0.998057 30.527153 90.422711 0.611390 0.420799 -1.053783 -0.027885 -0.076758 0.040753 0.091270 -0.014632 0.006775 0.012086 -0.024894 0.027098 -0.027344 0.005834 0.021509 8.752813 5.539668 -0.786849 -0.612553 9.776584 1.382964 10.942185 -0.000001 61 C 2.817935 1.036495 5.660125 -0.094658 28.818541 0.42872510E+03 0.10012343E+05 8.217017 6.869611 -0.211624 1.953853 0.997670 27.414550 77.739310 0.635379 0.412778 -1.069934 0.064766 -0.057586 -0.035033 0.093478 -0.015068 -0.006374 -0.025303 0.026129 0.041667 -0.039357 0.011836 0.027522 9.303214 6.137542 -1.484672 -0.415023 11.621117 2.290972 10.150983 0.000006 62 C 4.483120 9.057489 6.455534 -0.215196 25.923723 0.43104695E+03 0.10166239E+05 7.722981 6.939927 -0.116099 1.956298 0.997212 29.720327 87.079129 0.619803 0.419002 -1.056914 -0.042071 -0.014210 -0.086927 0.097613 -0.011169 -0.006142 0.006335 -0.036386 0.017642 -0.024886 0.002693 0.022193 8.293655 5.927360 -1.375478 0.840609 11.045007 0.483621 7.908599 -0.000002 63 C 4.473093 7.683760 5.750802 -0.110950 30.133474 0.45525897E+03 0.10825527E+05 8.549920 7.146357 -0.279047 1.932141 0.996722 28.042547 81.037386 0.612313 0.420671 -1.061663 0.011554 0.087074 -0.048813 0.100489 0.013332 -0.020871 0.010493 -0.035368 0.028624 -0.038170 0.015658 0.022511 9.682782 7.111340 -1.204639 0.971888 11.477077 -1.541646 10.459930 0.000004 64 C 4.952724 7.798185 4.298386 -0.213681 26.168411 0.43806571E+03 0.10368388E+05 7.778488 7.012805 -0.104810 1.957913 0.998078 29.717951 87.083766 0.614693 0.420994 -1.056190 -0.064608 0.059691 0.038958 0.096202 -0.013098 -0.008389 -0.004399 -0.030136 0.029488 -0.027263 0.011806 0.015457 8.359508 6.386514 -1.006257 0.210978 7.844072 -1.297862 10.847938 -0.000004 65 C 4.602995 8.866787 2.087151 0.752469 20.099222 0.21223184E+03 0.42541791E+04 7.079361 5.365394 -0.408719 1.968278 0.998021 20.662837 58.520413 0.600727 0.508656 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0.10381772E+05 8.314295 6.944806 -0.104754 1.983260 0.998342 27.692694 78.641086 0.635964 0.409616 -1.072632 -0.020651 -0.031501 -0.095082 0.102271 -0.019654 0.000890 0.024370 0.025005 -0.065404 -0.040377 0.003724 0.036652 9.441279 9.359472 -0.875080 0.607135 6.176189 -0.546118 12.788177 0.000001 69 C 8.673340 6.000870 3.727283 -0.230723 27.428032 0.44415929E+03 0.10574312E+05 8.046894 7.059775 -0.320258 1.879840 0.998057 30.527139 90.422654 0.611390 0.420799 -1.053783 0.078980 0.020775 -0.040753 0.091270 -0.016648 0.012653 0.005646 0.019168 0.027099 -0.027344 0.005835 0.021509 8.752809 9.598593 -1.158260 1.321392 5.717655 -0.736026 10.942180 -0.000001 70 C 8.842107 6.534593 2.293958 -0.094657 28.818504 0.42872450E+03 0.10012324E+05 8.217006 6.869603 -0.211618 1.953855 0.997670 27.414523 77.739180 0.635380 0.412778 -1.069934 0.051444 -0.069744 0.035033 0.093477 -0.012447 -0.025778 -0.004042 -0.031167 0.041666 -0.039358 0.011837 0.027522 9.303201 11.306114 -1.957619 2.243622 6.452522 -0.622060 10.150967 0.000009 71 C 0.702746 5.607244 1.498549 -0.215196 25.923733 0.43104725E+03 0.10166248E+05 7.722983 6.939929 -0.116096 1.956299 0.997212 29.720336 87.079161 0.619803 0.419002 -1.056914 0.017985 0.040601 0.086927 0.097613 -0.014286 0.005749 -0.006694 0.031728 0.017643 -0.024886 0.002693 0.022193 8.293658 10.752883 -1.817036 0.558214 6.219492 0.793041 7.908597 -0.000003 72 C 2.071673 5.492049 2.203281 -0.110950 30.133489 0.45525910E+03 0.10825531E+05 8.549923 7.146358 -0.279047 1.932141 0.996722 28.042554 81.037418 0.612313 0.420671 -1.061663 -0.087765 -0.003572 0.048813 0.100489 0.009901 0.008547 -0.021740 0.039620 0.028625 -0.038170 0.015659 0.022511 9.682787 11.222199 -1.580802 -1.446671 7.366224 1.108329 10.459938 0.000005 73 C 1.914018 5.024841 3.655697 -0.213681 26.168395 0.43806529E+03 0.10368375E+05 7.778484 7.012801 -0.104810 1.957914 0.998078 29.717941 87.083723 0.614694 0.420994 -1.056190 -0.053555 0.069779 -0.038957 0.096202 -0.015615 -0.005145 -0.007953 0.024881 0.029488 -0.027263 0.011806 0.015457 8.359505 7.649338 -1.121810 -1.273237 6.581238 0.328368 10.847937 -0.000004 74 C 0.881730 5.470491 5.866932 0.752469 20.099224 0.21223188E+03 0.42541800E+04 7.079361 5.365394 -0.408719 1.968278 0.998021 20.662843 58.520433 0.600727 0.508656 -0.992407 -0.004796 -0.024032 0.071735 0.075805 -0.040865 -0.011264 0.069577 -0.147754 -0.179749 -0.085855 -0.053300 0.139155 8.141374 9.663234 0.447624 -0.258967 4.258984 -1.569145 10.501905 0.000021 75 C 7.539688 6.615979 1.539910 0.629308 20.594290 0.24750239E+03 0.51229810E+04 7.039488 5.640813 -0.110426 2.030333 0.999413 22.066304 62.204229 0.613801 0.482098 -1.012199 -0.031177 -0.001638 -0.011888 0.033407 -0.035990 -0.088706 0.051615 -0.046348 0.117673 -0.099582 -0.028193 0.127776 7.963784 10.430803 -0.770924 3.542195 6.487877 -1.643564 6.972671 0.000015 76 C 2.942648 4.521139 1.438098 0.677386 20.733197 0.22985794E+03 0.46879123E+04 7.138022 5.500612 -0.135401 2.034786 0.999344 21.538893 61.002816 0.608404 0.493621 -1.002524 0.035861 -0.020400 -0.034228 0.053607 0.017412 0.096091 -0.032489 0.082182 0.186682 -0.102242 -0.034581 0.136823 8.183174 8.875258 -0.684509 -3.511807 8.809230 1.590030 6.865035 0.000018 77 O 5.899630 1.638891 14.479613 -0.706773 43.017135 0.66989788E+03 0.17016643E+05 9.736596 8.042020 0.164700 2.068200 0.996806 29.950894 80.964129 0.666021 0.362037 -1.136441 0.028002 -0.055363 -0.060626 0.086745 -0.016453 0.053883 0.014758 0.019143 -0.182479 -0.087934 0.022539 0.065394 10.837638 6.844667 0.166885 -0.845155 14.678670 5.052233 10.989576 -0.000006 78 O 6.051665 8.587270 14.279170 -0.711796 44.560898 0.65595441E+03 0.16620389E+05 10.045581 7.991757 0.110996 2.043496 0.996616 30.393499 82.792063 0.662059 0.365125 -1.130938 0.036275 0.092036 -0.049078 0.110432 -0.022430 0.033588 -0.038948 0.085539 -0.168632 -0.081740 -0.007463 0.089203 11.572092 6.526450 1.972012 -1.968960 16.244958 -6.021129 11.944866 -0.000008 79 O 8.459831 6.787573 8.736765 -0.648328 33.719996 0.57102992E+03 0.13931509E+05 8.212145 7.364690 0.466564 2.168407 0.997454 29.162013 77.147429 0.704832 0.356190 -1.141572 0.029311 0.048840 0.016220 0.059225 -0.083163 -0.033618 -0.045679 0.046849 0.190418 -0.134391 0.054641 0.079749 8.757213 9.490160 -2.476318 -3.163981 7.946631 2.532042 8.834848 -0.000006 80 O 6.483139 6.361341 9.554444 -0.664924 33.386465 0.60333602E+03 0.14943866E+05 8.183917 7.626349 0.357064 2.132430 0.996968 29.514755 79.022417 0.684064 0.361498 -1.135816 0.003143 0.047749 0.051731 0.070469 0.048207 0.054089 -0.055977 -0.015291 -0.030817 -0.106372 0.047326 0.059046 8.473305 8.208750 2.716006 0.650845 10.350865 1.293471 6.860300 -0.000006 81 O 5.485188 3.681397 8.741537 -0.783557 53.908124 0.80080497E+03 0.21284038E+05 11.340921 8.802691 0.128657 2.027347 0.998523 32.039222 88.780678 0.635102 0.362857 -1.135060 -0.008660 -0.056405 0.058946 0.082043 0.019367 -0.013474 0.032355 -0.134152 0.151825 -0.097376 0.018490 0.078886 13.279035 12.025253 4.784601 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-0.014295 -0.035726 0.036998 -0.092262 -0.168634 -0.081741 -0.007463 0.089204 11.572065 16.522118 1.057352 -6.175481 6.249237 -1.412093 11.944841 -0.000007 85 O 3.040530 1.841525 15.125484 -0.648327 33.720024 0.57103057E+03 0.13931530E+05 8.212154 7.364698 0.466526 2.168396 0.997453 29.162004 77.147437 0.704831 0.356190 -1.141572 -0.051308 -0.024740 -0.016220 0.059226 -0.077530 -0.048553 -0.029316 -0.076258 0.190415 -0.134390 0.054641 0.079749 8.757223 7.510029 -2.295129 2.233195 9.926783 -3.381552 8.834857 -0.000006 86 O 3.645113 3.771153 14.307805 -0.664924 33.386514 0.60333709E+03 0.14943900E+05 8.183929 7.626359 0.357063 2.132430 0.996968 29.514764 79.022485 0.684064 0.361498 -1.135816 -0.047836 0.001220 -0.051731 0.070469 0.046020 -0.050816 0.058965 0.032536 -0.030814 -0.106373 0.047326 0.059046 8.473318 10.826025 2.476519 1.347402 7.733620 0.530272 6.860310 -0.000006 87 O 6.404845 4.520743 15.120712 -0.783556 53.908047 0.80080335E+03 0.21283983E+05 11.340908 8.802680 0.128660 2.027349 0.998523 32.039194 88.780558 0.635103 0.362857 -1.135060 0.056959 0.003484 -0.058946 0.082043 0.006872 0.030992 -0.016367 0.138954 0.151825 -0.097377 0.018490 0.078886 13.279022 17.906984 4.246387 -6.478170 11.198858 -0.670593 10.731223 -0.000005 88 O 7.683559 6.147071 14.471659 -0.612101 32.441495 0.53438656E+03 0.12808093E+05 7.995621 7.123440 0.568822 2.229125 0.997060 27.925718 72.943868 0.717665 0.356086 -1.142995 0.068387 -0.009780 -0.016269 0.070972 0.033437 0.075263 -0.014047 -0.107804 0.010035 -0.114525 0.049735 0.064790 8.507978 5.893902 -0.094863 -0.613925 12.786878 1.041677 6.843153 -0.000004 89 O 4.451287 7.808108 1.428553 -0.706772 43.017103 0.66989726E+03 0.17016623E+05 9.736592 8.042017 0.164702 2.068201 0.996806 29.950878 80.964074 0.666021 0.362037 -1.136441 -0.028002 0.055363 0.060626 0.086745 -0.016453 0.053883 0.014758 0.019143 -0.182479 -0.087934 0.022540 0.065394 10.837633 6.844663 0.166885 -0.845155 14.678660 5.052231 10.989575 -0.000006 90 O 4.299252 0.859729 1.628996 -0.711795 44.560777 0.65595240E+03 0.16620324E+05 10.045558 7.991741 0.110997 2.043496 0.996616 30.393475 82.791932 0.662060 0.365125 -1.130938 -0.036275 -0.092036 0.049078 0.110432 -0.022429 0.033589 -0.038948 0.085540 -0.168633 -0.081740 -0.007463 0.089203 11.572063 6.526437 1.972007 -1.968954 16.244915 -6.021111 11.944837 -0.000008 91 O 1.891086 2.659426 7.171401 -0.648327 33.719945 0.57102878E+03 0.13931474E+05 8.212137 7.364682 0.466570 2.168410 0.997454 29.161986 77.147331 0.704832 0.356190 -1.141572 -0.029312 -0.048840 -0.016219 0.059225 -0.083163 -0.033618 -0.045679 0.046850 0.190418 -0.134390 0.054641 0.079749 8.757204 9.490150 -2.476315 -3.163978 7.946623 2.532040 8.834840 -0.000006 92 O 3.867778 3.085658 6.353722 -0.664925 33.386492 0.60333664E+03 0.14943885E+05 8.183922 7.626354 0.357063 2.132430 0.996968 29.514763 79.022456 0.684064 0.361498 -1.135816 -0.003144 -0.047748 -0.051731 0.070469 0.048208 0.054089 -0.055978 -0.015292 -0.030815 -0.106373 0.047326 0.059047 8.473311 8.208755 2.716008 0.650846 10.350874 1.293474 6.860305 -0.000006 93 O 4.865729 5.765602 7.166629 -0.783556 53.908068 0.80080397E+03 0.21284004E+05 11.340911 8.802684 0.128659 2.027348 0.998523 32.039207 88.780609 0.635102 0.362857 -1.135060 0.008659 0.056405 -0.058946 0.082043 0.019367 -0.013474 0.032355 -0.134151 0.151826 -0.097377 0.018490 0.078886 13.279024 12.025241 4.784596 -1.258122 17.080604 -6.390111 10.731227 -0.000005 94 O 6.601813 6.890797 6.517576 -0.612101 32.441489 0.53438643E+03 0.12808089E+05 7.995620 7.123439 0.568821 2.229125 0.997060 27.925716 72.943860 0.717665 0.356086 -1.142995 -0.003507 0.068993 -0.016268 0.070972 0.023099 -0.007131 0.076230 0.118152 0.010036 -0.114526 0.049735 0.064790 8.507977 12.712424 -0.718793 0.981399 5.968354 -0.706293 6.843152 -0.000004 95 O 1.949829 5.525096 6.525530 -0.706773 43.017131 0.66989798E+03 0.17016646E+05 9.736597 8.042022 0.164700 2.068201 0.996806 29.950888 80.964118 0.666021 0.362037 -1.136441 -0.052581 0.032930 -0.060626 0.086744 -0.014443 0.019607 0.052314 -0.024797 -0.182478 -0.087933 0.022540 0.065394 10.837638 14.643906 -0.546786 4.954197 6.879431 -1.302021 10.989577 -0.000005 96 O 8.883154 5.043331 6.325087 -0.711796 44.560812 0.65595296E+03 0.16620342E+05 10.045563 7.991744 0.110997 2.043496 0.996616 30.393494 82.791998 0.662060 0.365125 -1.130938 0.094959 0.027738 -0.049078 0.110432 -0.014295 -0.035726 0.036998 -0.092262 -0.168633 -0.081741 -0.007463 0.089204 11.572068 16.522124 1.057352 -6.175484 6.249238 -1.412093 11.944843 -0.000007 97 O 7.310387 7.605474 0.782682 -0.648327 33.719978 0.57102957E+03 0.13931498E+05 8.212144 7.364688 0.466525 2.168395 0.997453 29.161999 77.147387 0.704832 0.356190 -1.141572 0.051308 0.024740 0.016220 0.059226 -0.077530 -0.048553 -0.029315 -0.076257 0.190416 -0.134389 0.054641 0.079749 8.757211 7.510019 -2.295125 2.233191 9.926769 -3.381547 8.834846 -0.000007 98 O 6.705804 5.675846 1.600361 -0.664924 33.386451 0.60333559E+03 0.14943852E+05 8.183915 7.626347 0.357065 2.132431 0.996968 29.514747 79.022391 0.684065 0.361498 -1.135816 0.047837 -0.001220 0.051732 0.070470 0.046019 -0.050816 0.058964 0.032535 -0.030815 -0.106372 0.047326 0.059046 8.473303 10.826005 2.476514 1.347398 7.733607 0.530271 6.860298 -0.000006 99 O 3.946072 4.926256 0.787454 -0.783556 53.908118 0.80080455E+03 0.21284025E+05 11.340921 8.802689 0.128656 2.027347 0.998523 32.039210 88.780640 0.635102 0.362857 -1.135060 -0.056959 -0.003484 0.058946 0.082043 0.006872 0.030992 -0.016366 0.138954 0.151825 -0.097376 0.018491 0.078886 13.279037 17.907003 4.246394 -6.478178 11.198872 -0.670595 10.731236 -0.000004 100 O 2.667358 3.299928 1.436507 -0.612101 32.441509 0.53438686E+03 0.12808102E+05 7.995624 7.123443 0.568820 2.229124 0.997060 27.925724 72.943893 0.717665 0.356086 -1.142995 -0.068386 0.009780 0.016269 0.070972 0.033437 0.075262 -0.014047 -0.107805 0.010037 -0.114525 0.049735 0.064790 8.507981 5.893903 -0.094862 -0.613925 12.786883 1.041677 6.843156 -0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000156 The total net atomic charge of the unit cell is -0.000002 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= 18835 The rms potential error without charges in kcal/mol is= 6.82196 The rms potential error with partial charges in kcal/mol is= 2.00111 The RRMSE value at monopole order= 0.29333 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.01295 The RRMSE value at monopole order with cloud penetration is= 0.29507 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.39336 The RRMSE value at dipole order= 0.05766 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.38241 The RRMSE value at dipole order with cloud penetration= 0.05606 ****************************************************** 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.