122 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.191900 0.000000 0.000000 }, { 1.456555 13.449358 0.000000 }, { -1.456555 -3.134573 13.078979 }] U 7.643925 6.693264 8.486949 1.165175 U 2.547975 3.621521 4.592030 1.164974 H 3.428742 1.832043 9.802695 0.258431 H 7.550039 2.941195 11.689991 0.119503 H 6.717739 2.542995 12.958652 0.094269 H 5.776003 4.254080 10.892174 0.084502 H 4.952296 3.977654 12.202687 0.095093 H 5.710840 1.943026 10.383401 0.121880 H 4.849279 1.693761 11.670373 0.096301 H 2.895597 3.978064 11.415333 0.115467 H 1.879327 3.352074 10.396480 0.131952 H 7.222030 8.525488 0.595094 0.063507 H 8.465283 8.903522 1.470077 0.101404 H 7.094148 5.781535 11.584052 0.042594 H 8.125702 6.320338 12.635602 0.126944 H 4.992137 3.424286 8.731526 0.152511 H 3.904832 4.431339 9.254686 0.132181 H 1.667208 9.105755 4.066255 0.258431 H 7.737811 10.682574 5.584724 0.119503 H 8.570111 12.009103 5.493171 0.094269 H 9.511847 9.600739 6.675511 0.084502 H 10.335554 10.939588 6.712132 0.095093 H 9.577010 9.644604 4.309524 0.121880 H 10.438571 10.954228 4.367071 0.096301 H 2.200353 10.173821 6.529026 0.115467 H 3.216623 9.328923 5.682816 0.131952 H 8.065820 -1.408287 8.429402 0.063507 H 6.822567 -0.645505 9.000953 0.101405 H 8.193702 9.917568 8.322154 0.042600 H 7.162148 10.814583 9.091198 0.126945 H 10.295713 7.692990 5.364997 0.152511 H 1.191118 7.967033 6.466247 0.132181 H 6.763158 8.482742 3.276284 0.258439 H 2.641861 7.373590 1.388988 0.119492 H 3.474161 7.771790 0.120327 0.094250 H 4.415897 6.060705 2.186805 0.084491 H 5.239604 6.337131 0.876292 0.095084 H 4.481060 8.371759 2.695578 0.121879 H 5.342621 8.621024 1.408606 0.096293 H 7.296303 6.336721 1.663646 0.115475 H 8.312573 6.962711 2.682499 0.131961 H 2.969870 1.789297 12.483885 0.063488 H 1.726617 1.411263 11.608902 0.101383 H 3.097752 4.533250 1.494927 0.042579 H 2.066198 3.994447 0.443377 0.126884 H 5.199763 6.890499 4.347453 0.152521 H 6.287068 5.883446 3.824293 0.132190 H 8.524692 1.209030 9.012724 0.258439 H 2.454089 -0.367789 7.494255 0.119492 H 1.621789 -1.694318 7.585808 0.094250 H 0.680053 0.714046 6.403468 0.084491 H -0.143654 -0.624803 6.366847 0.095084 H 0.614890 0.670181 8.769455 0.121880 H -0.246671 -0.639443 8.711908 0.096294 H 7.991547 0.140964 6.549953 0.115475 H 6.975277 0.985862 7.396163 0.131960 H 2.126080 11.723072 4.649577 0.063488 H 3.369333 10.960290 4.078026 0.101384 H 1.998198 0.397217 4.756825 0.042578 H 3.029752 -0.499798 3.987781 0.126886 H -0.103813 2.621795 7.713982 0.152521 H 9.000782 2.347752 6.612732 0.132190 C 6.892217 3.260613 12.326938 -0.103794 C 5.597885 3.598391 11.585360 -0.234328 C 5.041811 2.333129 10.966724 -0.079660 C 2.623744 3.152872 10.986342 -0.105150 C 8.009980 8.167319 1.034547 -0.129282 C 7.860114 5.538162 12.128137 -0.303020 C 9.007735 5.119456 11.215224 0.657669 C 4.062485 3.508910 8.995722 -0.271297 C 3.171009 3.153300 7.825153 0.647525 C 8.395633 11.227534 6.043796 -0.103794 C 9.689965 10.427654 6.199436 -0.234328 C 10.246039 10.120943 4.824835 -0.079661 C 2.472206 9.948967 5.626577 -0.105149 C 7.277870 -0.897458 8.183517 -0.129282 C 7.427736 10.503391 8.212291 -0.303020 C 6.280115 9.713205 7.592347 0.657669 C 1.033465 7.930186 5.508866 -0.271297 C 1.924941 6.874734 4.890230 0.647525 C 3.299683 7.054172 0.752041 -0.103794 C 4.594015 6.716394 1.493619 -0.234328 C 5.150089 7.981656 2.112255 -0.079663 C 7.568156 7.161913 2.092637 -0.105145 C 2.181920 2.147466 12.044432 -0.129276 C 2.331786 4.776623 0.950842 -0.302996 C 1.184165 5.195329 1.863755 0.657649 C 6.129415 6.805875 4.083257 -0.271294 C 7.020891 7.161485 5.253826 0.647542 C 1.796267 -0.912749 7.035183 -0.103793 C 0.501935 -0.112869 6.879543 -0.234327 C -0.054139 0.193842 8.254144 -0.079664 C 7.719694 0.365818 7.452402 -0.105144 C 2.914030 11.212243 4.895462 -0.129276 C 2.764164 -0.188606 4.866688 -0.302996 C 3.911785 0.601580 5.486632 0.657649 C 9.158435 2.384599 7.570113 -0.271294 C 8.266959 3.440051 8.188749 0.647542 N 8.917215 7.585033 -0.003924 -0.062401 N 3.783149 2.593020 10.174138 0.018327 N 6.370635 -1.771621 7.375236 -0.062401 N 1.312801 9.289612 4.892846 0.018327 N 2.731240 5.864325 0.003924 -0.062424 N 6.408751 7.721765 2.904841 0.018327 N 2.364710 -1.362952 5.703743 -0.062424 N 8.879099 1.025173 8.186133 0.018327 O 9.085985 5.764904 10.127053 -0.669083 O -0.382839 4.270636 11.591899 -0.545492 O 3.346900 3.924862 6.815718 -0.562062 O 2.421424 2.193220 7.914090 -0.576963 O 6.201865 8.504569 7.966406 -0.669087 O 5.478789 10.277336 6.854693 -0.545492 O 1.749050 5.713273 5.405280 -0.562063 O 2.674526 7.184983 3.977318 -0.576963 O 1.105915 4.549881 2.951926 -0.669070 O 10.574739 6.044149 1.487080 -0.545548 O 6.845000 6.389923 6.263261 -0.562043 O 7.770476 8.121565 5.164889 -0.576955 O 3.990035 1.810216 5.112573 -0.669069 O 4.713111 0.037449 6.224286 -0.545548 O 8.442850 4.601512 7.673699 -0.562042 O 7.517374 3.129802 9.101661 -0.576954 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 U 7.643925 6.693264 8.486949 1.165175 778.080973 0.25807263E+05 0.15270019E+07 57.361134 46.166253 0.447914 1.577461 0.998157 183.791993 608.753478 0.334249 0.309698 -1.263867 0.000023 -0.202380 -0.256628 0.326826 -1.064989 0.840147 0.276287 -1.288278 1.552536 -1.825985 0.735523 1.090461 69.649027 41.014121 -18.552027 14.631093 92.538791 -35.767946 75.394168 3.927188 2 U 2.547975 3.621521 4.592030 1.164974 778.101219 0.25808140E+05 0.15270739E+07 57.363659 46.168334 0.447697 1.577414 0.998158 183.788688 608.755822 0.334226 0.309716 -1.263844 0.000006 0.202369 0.256607 0.326803 -1.065209 0.840007 0.276109 -1.287640 1.552484 -1.825849 0.735221 1.090628 69.652088 41.015730 -18.552592 14.631571 92.543043 -35.769707 75.397490 3.927223 3 H 3.428742 1.832043 9.802695 0.258431 0.718670 0.50339307E+01 0.44391697E+02 1.384766 1.358328 -0.962290 2.506993 0.999870 2.791779 7.616570 0.505334 1.374464 -0.690474 -0.011816 -0.039069 -0.012494 0.042686 -0.000477 -0.012481 -0.001100 -0.022382 -0.036915 -0.021705 0.004321 0.017384 1.413150 1.331827 0.175608 0.130909 1.431007 0.252471 1.476616 -0.000008 4 H 7.550039 2.941195 11.689991 0.119503 1.203591 0.94305985E+01 0.96962149E+02 1.908977 1.823302 -1.257937 2.282571 0.993776 3.765745 10.969781 0.450644 1.321932 -0.699629 0.024811 -0.005627 -0.021398 0.033243 -0.004689 -0.000827 0.003106 0.000655 -0.015619 -0.006421 -0.001462 0.007884 1.972986 2.230384 -0.161170 -0.488106 1.537986 0.248477 2.150587 -0.000237 5 H 6.717739 2.542995 12.958652 0.094269 1.292556 0.10829500E+02 0.11449634E+03 1.977407 1.939060 -0.864826 2.452481 0.997922 3.671355 10.611341 0.444957 1.301983 -0.706994 -0.000150 -0.019275 0.020748 0.028320 0.001652 0.003330 -0.002085 -0.002203 0.015140 -0.005913 -0.000545 0.006458 1.984142 1.781300 0.064180 -0.066788 1.849188 -0.323904 2.321937 0.000063 6 H 5.776003 4.254080 10.892174 0.084502 1.557859 0.14123327E+02 0.16282752E+03 2.333926 2.272158 -1.880095 1.941589 0.989499 5.065347 16.331336 0.387564 1.370791 -0.683989 0.016637 -0.009844 -0.001669 0.019403 0.014670 0.002446 0.033836 0.065060 0.012074 -0.055745 0.017589 0.038156 2.381260 2.239602 0.367595 -0.045491 2.123741 -0.360684 2.780437 0.008055 7 H 4.952296 3.977654 12.202687 0.095093 1.057289 0.81598743E+01 0.81549832E+02 1.805020 1.736355 -0.959099 2.408387 0.995622 3.851273 11.346577 0.442325 1.385558 -0.686078 -0.012955 0.010239 0.019999 0.025936 -0.002565 -0.005241 0.010212 0.012529 0.000653 -0.013864 0.001148 0.012716 1.867374 2.069598 -0.051707 -0.392779 1.389554 0.280491 2.142971 0.000028 8 H 5.710840 1.943026 10.383401 0.121880 1.007041 0.73527863E+01 0.70724212E+02 1.671437 1.591017 -0.819497 2.489063 0.999086 3.415480 9.485004 0.493243 1.291008 -0.706908 0.031852 -0.006093 -0.017234 0.036724 -0.004979 0.005893 0.008089 0.009974 0.011703 -0.014284 0.004276 0.010008 1.732983 1.919881 -0.236493 -0.425639 1.462379 0.289155 1.816688 -0.000243 9 H 4.849279 1.693761 11.670373 0.096301 1.305934 0.10930672E+02 0.11566389E+03 1.987312 1.946874 -0.778330 2.489965 0.999200 3.597765 10.352948 0.445138 1.300349 -0.708262 0.003025 -0.014647 0.027388 0.031206 0.001636 0.007546 -0.000580 0.007815 0.011159 -0.006945 -0.003558 0.010503 1.989877 1.936339 0.154017 -0.230995 1.846287 -0.311909 2.187003 0.000096 10 H 2.895597 3.978064 11.415333 0.115467 1.100489 0.90360674E+01 0.92066767E+02 1.825307 1.809375 -0.884689 2.457280 0.997650 3.618967 10.549934 0.442460 1.358654 -0.693733 -0.001006 0.027211 0.018108 0.032701 0.001460 -0.002464 0.006962 -0.003847 -0.007260 -0.008227 0.000371 0.007856 1.840543 1.775228 0.166192 0.049114 1.748332 0.332046 1.998070 0.000105 11 H 1.879327 3.352074 10.396480 0.131952 1.036424 0.78632101E+01 0.77468495E+02 1.747221 1.679218 -1.205017 2.315729 0.994853 3.601111 10.361556 0.462312 1.344762 -0.694723 -0.035993 0.008735 -0.014545 0.039791 0.001776 0.007050 -0.007734 0.010312 0.013588 -0.012775 0.000709 0.012066 1.798885 2.111297 -0.123176 0.403966 1.338526 -0.048114 1.946832 -0.000244 12 H 7.222030 8.525488 0.595094 0.063507 1.424059 0.12562358E+02 0.13911679E+03 2.165077 2.129347 -1.099147 2.318556 0.995836 4.190165 12.774225 0.408644 1.353483 -0.693736 -0.014170 0.001496 -0.022095 0.026291 0.006865 0.000019 0.001687 0.017050 0.029049 -0.015885 0.006015 0.009870 2.187767 2.655014 -0.113740 0.140306 1.686950 -0.037789 2.221337 0.000035 13 H 8.465283 8.903522 1.470077 0.101404 1.155899 0.90911746E+01 0.91678716E+02 1.808853 1.754744 -0.670768 2.545316 0.999740 3.449075 9.624027 0.478210 1.270103 -0.713913 0.024380 0.016175 0.013439 0.032196 0.005922 -0.000568 0.005279 0.013044 0.003705 -0.011507 0.002991 0.008516 1.832952 1.758225 0.369584 0.194191 1.810151 0.360081 1.930479 -0.000070 14 H 7.094148 5.781535 11.584052 0.042594 2.670055 0.27540892E+02 0.37360360E+03 3.261708 3.106519 -2.078861 1.813022 0.994122 6.271434 21.627121 0.343615 1.314018 -0.694240 0.006364 -0.026797 0.014839 0.031286 0.044347 -0.044120 0.017819 -0.000935 0.024380 -0.073051 0.019848 0.053203 3.331347 3.792085 0.037861 0.744496 2.676848 -0.313657 3.525109 0.010244 15 H 8.125702 6.320338 12.635602 0.126944 1.667550 0.14703945E+02 0.17072488E+03 2.565513 2.437922 -0.951284 2.429259 0.997521 3.897315 12.487082 0.348022 1.515783 -0.669013 0.013288 0.010732 0.017614 0.024536 0.007065 0.002156 0.001323 0.026514 0.040827 -0.021843 0.007298 0.014545 2.581523 2.258958 0.486031 0.177818 2.822678 0.602028 2.662933 0.000739 16 H 4.992137 3.424286 8.731526 0.152511 1.016394 0.77596441E+01 0.77340834E+02 1.821287 1.741958 -1.417825 2.223594 0.992407 3.876979 11.780776 0.419058 1.466441 -0.669770 0.025313 -0.009272 -0.016594 0.031656 -0.010821 -0.010782 -0.009312 0.018415 0.037090 -0.025023 0.005451 0.019572 1.878874 2.519799 -0.095677 -0.201214 1.420825 0.014594 1.695999 0.001953 17 H 3.904832 4.431339 9.254686 0.132181 1.684162 0.15884176E+02 0.18706989E+03 2.455666 2.422865 -1.684960 2.087160 0.986691 4.330353 13.743567 0.375268 1.385878 -0.687652 -0.021262 0.013715 -0.001124 0.025327 -0.038064 -0.007253 -0.012493 0.018946 0.073297 -0.054052 0.025079 0.028973 2.452500 2.108023 -0.102355 -0.012422 2.864221 0.183751 2.385257 0.006087 18 H 1.667208 9.105755 4.066255 0.258431 0.718671 0.50339321E+01 0.44391713E+02 1.384766 1.358328 -0.962289 2.506993 0.999870 2.791780 7.616573 0.505334 1.374464 -0.690474 0.011816 -0.003044 -0.040904 0.042686 0.012026 0.003372 -0.007700 0.005157 0.045703 -0.021705 0.004321 0.017384 1.413150 1.331827 -0.086376 -0.201282 1.359695 0.235380 1.547927 -0.000008 19 H 7.737811 10.682574 5.584724 0.119503 1.203590 0.94305889E+01 0.96962021E+02 1.908976 1.823300 -1.257937 2.282571 0.993776 3.765744 10.969775 0.450645 1.321931 -0.699629 -0.024811 -0.019498 -0.010459 0.033243 -0.000288 0.004753 0.001073 0.009139 0.009832 -0.006421 -0.001463 0.007884 1.972984 2.230383 0.437100 0.270492 2.004676 0.360327 1.683894 -0.000237 20 H 8.570111 12.009103 5.493171 0.094269 1.292557 0.10829512E+02 0.11449650E+03 1.977409 1.939061 -0.864827 2.452481 0.997922 3.671357 10.611351 0.444956 1.301984 -0.706994 0.000150 0.024669 -0.013908 0.028320 -0.002854 -0.002383 -0.000392 -0.009265 -0.006047 -0.005913 -0.000546 0.006458 1.984143 1.781302 0.079907 -0.046847 2.443084 -0.181568 1.728045 0.000063 21 H 9.511847 9.600739 6.675511 0.084502 1.557849 0.14123207E+02 0.16282574E+03 2.333914 2.272147 -1.880087 1.941594 0.989499 5.065316 16.331198 0.387566 1.370790 -0.683989 -0.016636 0.000671 -0.009960 0.019402 0.001040 -0.014835 0.038899 0.043926 -0.051324 -0.055743 0.017588 0.038155 2.381248 2.239589 0.129910 -0.346865 2.908247 -0.172662 1.995907 0.008055 22 H 10.335554 10.939588 6.712132 0.095093 1.057288 0.81598626E+01 0.81549660E+02 1.805016 1.736352 -0.959097 2.408388 0.995622 3.851266 11.346541 0.442327 1.385555 -0.686078 0.012955 0.017062 0.014619 0.025936 0.004499 0.003716 0.010596 0.010925 -0.004159 -0.013864 0.001147 0.012716 1.867370 2.069593 0.369909 0.141826 1.974897 0.420777 1.557621 0.000028 23 H 9.577010 9.644604 4.309524 0.121880 1.007040 0.73527764E+01 0.70724097E+02 1.671436 1.591016 -0.819507 2.489058 0.999086 3.415479 9.485002 0.493243 1.291009 -0.706908 -0.031852 -0.015339 -0.009942 0.036724 -0.006891 0.003468 0.009667 0.003391 -0.008046 -0.014284 0.004277 0.010008 1.732982 1.919881 0.358799 0.329181 1.666370 0.338044 1.612696 -0.000243 24 H 10.438571 10.954228 4.367071 0.096301 1.305936 0.10930689E+02 0.11566413E+03 1.987314 1.946876 -0.778342 2.489960 0.999200 3.597769 10.352965 0.445138 1.300350 -0.708262 -0.003025 0.030048 -0.007860 0.031206 -0.006957 -0.003349 0.001633 -0.001419 -0.016544 -0.006945 -0.003558 0.010503 1.989879 1.936342 0.260530 -0.095939 2.309886 -0.200801 1.723410 0.000096 25 H 2.200353 10.173821 6.529026 0.115467 1.100486 0.90360379E+01 0.92066372E+02 1.825302 1.809371 -0.884686 2.457281 0.997650 3.618961 10.549904 0.442461 1.358653 -0.693734 0.001006 0.011267 0.030682 0.032701 0.002736 -0.000845 0.004947 0.004561 0.017963 -0.008227 0.000371 0.007856 1.840539 1.775223 -0.009028 -0.173062 1.833986 0.352574 1.912407 0.000105 26 H 3.216623 9.328923 5.682816 0.131952 1.036421 0.78631826E+01 0.77468149E+02 1.747217 1.679215 -1.205014 2.315731 0.994853 3.601105 10.361531 0.462313 1.344762 -0.694723 0.035993 -0.016180 0.005105 0.039791 -0.006442 -0.003370 -0.004186 -0.004495 -0.030832 -0.012775 0.000708 0.012066 1.798882 2.111293 -0.421548 0.025633 1.935595 0.094983 1.349757 -0.000244 27 H 8.065820 -1.408287 8.429402 0.063507 1.424059 0.12562350E+02 0.13911660E+03 2.165072 2.129342 -1.099146 2.318557 0.995836 4.190157 12.774173 0.408646 1.353478 -0.693737 0.014170 -0.021835 -0.003694 0.026291 0.001581 -0.006680 0.006727 -0.003983 -0.034050 -0.015885 0.006015 0.009870 2.187762 2.655006 -0.162951 0.077908 2.209434 0.087433 1.698845 0.000035 28 H 6.822567 -0.645505 9.000953 0.101405 1.155900 0.90911914E+01 0.91678925E+02 1.808854 1.754745 -0.670769 2.545315 0.999740 3.449077 9.624034 0.478210 1.270102 -0.713913 -0.024380 0.009299 0.018861 0.032196 0.001932 -0.005627 0.006604 0.007518 -0.012875 -0.011507 0.002991 0.008516 1.832953 1.758226 -0.102706 -0.404665 1.760722 0.348235 1.979911 -0.000070 29 H 8.193702 9.917568 8.322154 0.042600 2.669881 0.27538651E+02 0.37356592E+03 3.261591 3.106414 -2.078831 1.813046 0.994121 6.271193 21.626142 0.343617 1.314036 -0.694237 -0.006361 0.020671 -0.022599 0.031281 0.053234 -0.032839 0.018538 -0.003946 0.015342 -0.073041 0.019844 0.053198 3.331226 3.791943 -0.715139 -0.210327 3.621070 -0.087319 2.580664 0.010244 30 H 7.162148 10.814583 9.091198 0.126945 1.667556 0.14704027E+02 0.17072607E+03 2.565519 2.437928 -0.951287 2.429257 0.997521 3.897323 12.487118 0.348021 1.515782 -0.669013 -0.013288 0.014628 0.014542 0.024536 -0.000451 -0.007373 0.008811 -0.004728 -0.052900 -0.021843 0.007298 0.014545 2.581529 2.258962 -0.059641 -0.514088 2.398720 0.500418 3.086904 0.000739 31 H 10.295713 7.692990 5.364997 0.152511 1.016404 0.77597357E+01 0.77341981E+02 1.821297 1.741967 -1.417841 2.223585 0.992407 3.877005 11.780876 0.419057 1.466440 -0.669770 -0.025313 -0.013976 -0.012885 0.031655 0.007962 0.013037 -0.002010 -0.012052 -0.054309 -0.025024 0.005452 0.019572 1.878886 2.519817 0.173375 0.139940 1.674445 0.075376 1.442394 0.001953 32 H 1.191118 7.967033 6.466247 0.132181 1.684162 0.15884167E+02 0.18706970E+03 2.455663 2.422862 -1.684964 2.087158 0.986691 4.330352 13.743550 0.375269 1.385876 -0.687653 0.021262 -0.004289 0.013076 0.025327 -0.001819 0.038706 -0.000682 -0.030334 -0.074538 -0.054051 0.025079 0.028972 2.452497 2.108020 -0.011775 0.102433 2.327977 0.055233 2.921494 0.006087 33 H 6.763158 8.482742 3.276284 0.258439 0.718669 0.50339044E+01 0.44391338E+02 1.384753 1.358315 -0.962280 2.506996 0.999870 2.791767 7.616487 0.505343 1.374444 -0.690477 0.011816 0.039069 0.012494 0.042685 -0.000477 -0.012481 -0.001100 -0.022382 -0.036915 -0.021705 0.004321 0.017384 1.413136 1.331815 0.175605 0.130908 1.430995 0.252467 1.476597 -0.000008 34 H 2.641861 7.373590 1.388988 0.119492 1.203610 0.94307908E+01 0.96964738E+02 1.909008 1.823330 -1.257971 2.282555 0.993775 3.765791 10.969993 0.450637 1.321945 -0.699626 -0.024811 0.005626 0.021400 0.033244 -0.004689 -0.000828 0.003107 0.000656 -0.015618 -0.006421 -0.001462 0.007883 1.973019 2.230421 -0.161174 -0.488119 1.538011 0.248486 2.150624 -0.000237 35 H 3.474161 7.771790 0.120327 0.094250 1.292618 0.10830157E+02 0.11450495E+03 1.977467 1.939115 -0.864865 2.452454 0.997922 3.671454 10.611685 0.444952 1.301978 -0.706995 0.000150 0.019272 -0.020747 0.028318 0.001653 0.003330 -0.002085 -0.002200 0.015145 -0.005913 -0.000546 0.006460 1.984202 1.781346 0.064185 -0.066790 1.849247 -0.323920 2.322012 0.000062 36 H 4.415897 6.060705 2.186805 0.084491 1.558014 0.14125145E+02 0.16285414E+03 2.334094 2.272312 -1.880194 1.941532 0.989499 5.065709 16.332922 0.387548 1.370801 -0.683986 -0.016640 0.009852 0.001663 0.019409 0.014678 0.002446 0.033846 0.065085 0.012088 -0.055765 0.017595 0.038170 2.381437 2.239770 0.367643 -0.045488 2.123887 -0.360716 2.780654 0.008057 37 H 5.239604 6.337131 0.876292 0.095084 1.057310 0.81601051E+01 0.81553032E+02 1.805074 1.736403 -0.959113 2.408378 0.995622 3.851365 11.347054 0.442308 1.385596 -0.686070 0.012953 -0.010240 -0.020000 0.025935 -0.002563 -0.005241 0.010215 0.012535 0.000657 -0.013869 0.001150 0.012718 1.867433 2.069665 -0.051708 -0.392798 1.389588 0.280504 2.143045 0.000028 38 H 4.481060 8.371759 2.695578 0.121879 1.007036 0.73527607E+01 0.70724133E+02 1.671456 1.591034 -0.819517 2.489057 0.999086 3.415496 9.485160 0.493230 1.291040 -0.706901 -0.031855 0.006093 0.017233 0.036726 -0.004979 0.005893 0.008090 0.009975 0.011703 -0.014285 0.004277 0.010008 1.733004 1.919902 -0.236498 -0.425646 1.462399 0.289163 1.816710 -0.000244 39 H 5.342621 8.621024 1.408606 0.096293 1.305966 0.10931036E+02 0.11566889E+03 1.987359 1.946919 -0.778351 2.489952 0.999200 3.597814 10.353191 0.445128 1.300366 -0.708259 -0.003027 0.014646 -0.027388 0.031205 0.001637 0.007545 -0.000581 0.007819 0.011167 -0.006948 -0.003555 0.010503 1.989924 1.936381 0.154023 -0.231000 1.846337 -0.311919 2.187055 0.000096 40 H 7.296303 6.336721 1.663646 0.115475 1.100482 0.90360634E+01 0.92067227E+02 1.825344 1.809411 -0.884688 2.457285 0.997650 3.618991 10.550224 0.442439 1.358710 -0.693722 0.001006 -0.027212 -0.018107 0.032701 0.001458 -0.002464 0.006964 -0.003841 -0.007252 -0.008227 0.000371 0.007855 1.840581 1.775269 0.166197 0.049116 1.748363 0.332055 1.998112 0.000106 41 H 8.312573 6.962711 2.682499 0.131961 1.036415 0.78631367E+01 0.77467744E+02 1.747226 1.679222 -1.205008 2.315736 0.994853 3.601103 10.361598 0.462306 1.344781 -0.694719 0.035993 -0.008736 0.014545 0.039791 0.001777 0.007051 -0.007734 0.010312 0.013592 -0.012775 0.000709 0.012067 1.798891 2.111311 -0.123175 0.403968 1.338529 -0.048111 1.946834 -0.000244 42 H 2.969870 1.789297 12.483885 0.063488 1.424135 0.12563333E+02 0.13913131E+03 2.165227 2.129489 -1.099181 2.318540 0.995835 4.190341 12.775238 0.408610 1.353559 -0.693722 0.014168 -0.001496 0.022095 0.026290 0.006867 0.000016 0.001692 0.017060 0.029052 -0.015892 0.006021 0.009871 2.187921 2.655221 -0.113748 0.140322 1.687043 -0.037793 2.221500 0.000034 43 H 1.726617 1.411263 11.608902 0.101383 1.155961 0.90918851E+01 0.91688524E+02 1.808997 1.754878 -0.670805 2.545297 0.999739 3.449213 9.624843 0.478161 1.270197 -0.713893 -0.024380 -0.016175 -0.013438 0.032196 0.005923 -0.000568 0.005280 0.013052 0.003714 -0.011512 0.002994 0.008518 1.833101 1.758365 0.369630 0.194215 1.810288 0.360126 1.930650 -0.000071 44 H 3.097752 4.533250 1.494927 0.042579 2.670267 0.27543618E+02 0.37365330E+03 3.262009 3.106770 -2.078908 1.813003 0.994121 6.271835 21.629530 0.343581 1.314100 -0.694222 -0.006372 0.026803 -0.014840 0.031293 0.044366 -0.044129 0.017816 -0.000931 0.024442 -0.073072 0.019849 0.053223 3.331673 3.792492 0.037904 0.744655 2.677041 -0.313666 3.525485 0.010242 45 H 2.066198 3.994447 0.443377 0.126884 1.668158 0.14710802E+02 0.17082781E+03 2.566378 2.438684 -0.951478 2.429162 0.997519 3.898005 12.490960 0.347919 1.516024 -0.668973 -0.013288 -0.010725 -0.017614 0.024533 0.007069 0.002156 0.001322 0.026556 0.040875 -0.021871 0.007311 0.014560 2.582409 2.259671 0.486280 0.177903 2.823683 0.602339 2.663873 0.000736 46 H 5.199763 6.890499 4.347453 0.152521 1.016412 0.77598312E+01 0.77343320E+02 1.821319 1.741986 -1.417912 2.223554 0.992407 3.877048 11.781110 0.419051 1.466454 -0.669767 -0.025312 0.009274 0.016593 0.031655 -0.010825 -0.010781 -0.009312 0.018418 0.037101 -0.025028 0.005454 0.019574 1.878909 2.519854 -0.095684 -0.201220 1.420846 0.014597 1.696027 0.001953 47 H 6.287068 5.883446 3.824293 0.132190 1.684280 0.15885730E+02 0.18709380E+03 2.455830 2.423022 -1.685035 2.087126 0.986689 4.330572 13.744720 0.375245 1.385923 -0.687643 0.021262 -0.013708 0.001125 0.025323 -0.038064 -0.007254 -0.012504 0.018969 0.073325 -0.054062 0.025080 0.028982 2.452666 2.108155 -0.102364 -0.012418 2.864423 0.183768 2.385418 0.006088 48 H 8.524692 1.209030 9.012724 0.258439 0.718670 0.50339202E+01 0.44391510E+02 1.384755 1.358316 -0.962280 2.506995 0.999870 2.791771 7.616500 0.505342 1.374443 -0.690478 -0.011816 0.003044 0.040904 0.042685 0.012026 0.003372 -0.007700 0.005157 0.045703 -0.021705 0.004321 0.017384 1.413138 1.331816 -0.086375 -0.201280 1.359681 0.235376 1.547916 -0.000008 49 H 2.454089 -0.367789 7.494255 0.119492 1.203610 0.94307923E+01 0.96964765E+02 1.909009 1.823330 -1.257971 2.282554 0.993775 3.765792 10.969999 0.450637 1.321946 -0.699626 0.024811 0.019499 0.010458 0.033244 -0.000288 0.004753 0.001074 0.009139 0.009830 -0.006421 -0.001462 0.007883 1.973019 2.230422 0.437113 0.270500 2.004710 0.360338 1.683926 -0.000237 50 H 1.621789 -1.694318 7.585808 0.094250 1.292619 0.10830160E+02 0.11450499E+03 1.977467 1.939115 -0.864865 2.452454 0.997922 3.671454 10.611686 0.444952 1.301978 -0.706995 -0.000150 -0.024668 0.013906 0.028318 -0.002853 -0.002384 -0.000392 -0.009266 -0.006055 -0.005913 -0.000546 0.006460 1.984202 1.781347 0.079910 -0.046851 2.443164 -0.181580 1.728097 0.000062 51 H 0.680053 0.714046 6.403468 0.084491 1.558027 0.14125294E+02 0.16285628E+03 2.334105 2.272322 -1.880200 1.941527 0.989499 5.065735 16.333024 0.387548 1.370799 -0.683986 0.016640 -0.000679 0.009969 0.019409 0.001042 -0.014844 0.038915 0.043937 -0.051359 -0.055767 0.017595 0.038171 2.381449 2.239781 0.129920 -0.346919 2.908504 -0.172675 1.996061 0.008057 52 H -0.143654 -0.624803 6.366847 0.095084 1.057309 0.81601011E+01 0.81552991E+02 1.805074 1.736404 -0.959113 2.408379 0.995622 3.851365 11.347058 0.442308 1.385598 -0.686070 -0.012953 -0.017063 -0.014619 0.025935 0.004500 0.003714 0.010600 0.010928 -0.004166 -0.013869 0.001151 0.012718 1.867433 2.069665 0.369930 0.141831 1.974968 0.420800 1.557666 0.000028 53 H 0.614890 0.670181 8.769455 0.121880 1.007036 0.73527633E+01 0.70724162E+02 1.671455 1.591034 -0.819529 2.489052 0.999086 3.415497 9.485162 0.493230 1.291039 -0.706901 0.031855 0.015338 0.009942 0.036726 -0.006892 0.003469 0.009667 0.003392 -0.008046 -0.014285 0.004277 0.010008 1.733003 1.919902 0.358804 0.329188 1.666388 0.338051 1.612720 -0.000244 54 H -0.246671 -0.639443 8.711908 0.096294 1.305960 0.10930961E+02 0.11566786E+03 1.987349 1.946909 -0.778360 2.489948 0.999200 3.597806 10.353146 0.445131 1.300362 -0.708260 0.003027 -0.030048 0.007859 0.031206 -0.006955 -0.003351 0.001633 -0.001422 -0.016554 -0.006948 -0.003555 0.010503 1.989914 1.936371 0.260534 -0.095943 2.309926 -0.200809 1.723445 0.000096 55 H 7.991547 0.140964 6.549953 0.115475 1.100482 0.90360598E+01 0.92067188E+02 1.825344 1.809411 -0.884689 2.457285 0.997650 3.618992 10.550229 0.442439 1.358710 -0.693722 -0.001006 -0.011267 -0.030682 0.032701 0.002736 -0.000843 0.004950 0.004561 0.017953 -0.008227 0.000371 0.007855 1.840582 1.775270 -0.009029 -0.173068 1.834028 0.352586 1.912448 0.000106 56 H 6.975277 0.985862 7.396163 0.131960 1.036416 0.78631505E+01 0.77467921E+02 1.747228 1.679224 -1.205011 2.315735 0.994853 3.601107 10.361616 0.462305 1.344782 -0.694719 -0.035993 0.016180 -0.005105 0.039791 -0.006442 -0.003371 -0.004185 -0.004496 -0.030833 -0.012775 0.000709 0.012067 1.798894 2.111315 -0.421552 0.025631 1.935602 0.094986 1.349765 -0.000244 57 H 2.126080 11.723072 4.649577 0.063488 1.424138 0.12563366E+02 0.13913178E+03 2.165231 2.129493 -1.099182 2.318540 0.995835 4.190345 12.775263 0.408609 1.353561 -0.693721 -0.014168 0.021835 0.003695 0.026290 0.001585 -0.006682 0.006734 -0.003977 -0.034058 -0.015892 0.006021 0.009871 2.187926 2.655225 -0.162969 0.077912 2.209605 0.087446 1.698946 0.000034 58 H 3.369333 10.960290 4.078026 0.101384 1.155962 0.90918933E+01 0.91688636E+02 1.808998 1.754879 -0.670805 2.545297 0.999739 3.449214 9.624850 0.478160 1.270198 -0.713893 0.024380 -0.009298 -0.018861 0.032196 0.001933 -0.005627 0.006607 0.007518 -0.012888 -0.011512 0.002994 0.008518 1.833102 1.758366 -0.102719 -0.404716 1.760871 0.348282 1.980070 -0.000071 59 H 1.998198 0.397217 4.756825 0.042578 2.670311 0.27544184E+02 0.37366286E+03 3.262040 3.106798 -2.078921 1.812995 0.994121 6.271900 21.629803 0.343581 1.314097 -0.694223 0.006373 -0.020679 0.022607 0.031294 0.053256 -0.032860 0.018546 -0.003972 0.015318 -0.073075 0.019850 0.053225 3.331706 3.792532 -0.715323 -0.210417 3.621618 -0.087294 2.580966 0.010242 60 H 3.029752 -0.499798 3.987781 0.126886 1.668156 0.14710784E+02 0.17082759E+03 2.566378 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6.892217 3.260613 12.326938 -0.103794 24.199135 0.38952639E+03 0.90183320E+04 7.486972 6.685524 -0.367749 1.891007 0.996157 28.999196 86.071820 0.614825 0.430294 -1.042802 -0.014949 0.079477 -0.000877 0.080876 0.011238 0.028323 0.003214 -0.002986 -0.010711 -0.030905 0.000147 0.030758 8.195752 9.402976 0.680390 1.509277 6.100241 0.986165 9.084040 -0.000359 64 C 5.597885 3.598391 11.585360 -0.234328 27.810815 0.44980783E+03 0.10843990E+05 8.317457 7.220322 -0.530724 1.812261 0.997063 31.661454 97.311160 0.584557 0.434628 -1.035532 0.048402 -0.080125 0.010897 0.094242 0.024060 0.023067 0.072906 0.056830 -0.049147 -0.091245 0.011116 0.080130 9.418364 11.544507 1.972862 2.665320 6.528945 1.544401 10.181639 0.003170 65 C 5.041811 2.333129 10.966724 -0.079660 23.919414 0.36724797E+03 0.83450678E+04 7.402006 6.471770 -0.135916 1.977026 0.998176 27.647248 80.248050 0.630257 0.427679 -1.048548 -0.035528 0.083999 -0.017821 0.092929 -0.007341 0.069952 0.001868 0.086953 -0.014951 -0.056150 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0.997244 25.015338 66.872172 0.665812 0.393692 -1.102497 0.143393 -0.111449 0.037053 0.185352 0.143608 -0.048831 0.034052 -0.144586 0.278263 -0.218506 0.103129 0.115377 9.561587 8.441349 3.335430 -0.433631 12.419503 1.390275 7.823909 0.000236 102 N 1.312801 9.289612 4.892846 0.018327 23.267377 0.33715556E+03 0.73167432E+04 6.814695 5.842276 -0.218626 2.018441 0.997301 23.138118 60.557172 0.743453 0.379634 -1.107203 -0.037237 -0.002437 0.079813 0.088105 0.021968 0.022541 -0.011369 -0.009614 -0.060903 -0.041545 0.008216 0.033329 7.820342 9.013302 -0.063012 -0.133562 9.500371 1.076054 4.947355 -0.000335 103 N 2.731240 5.864325 0.003924 -0.062424 30.664786 0.46203455E+03 0.10796304E+05 8.268329 6.964675 -0.093230 2.037720 0.997245 25.015598 66.873250 0.665805 0.393694 -1.102495 0.143397 -0.062011 0.099748 0.185358 0.080957 -0.128276 0.045506 -0.192357 0.134943 -0.218509 0.103130 0.115380 9.561687 8.441403 1.199127 -3.142550 7.443550 0.197621 12.800108 0.000236 104 N 6.408751 7.721765 2.904841 0.018327 23.267453 0.33715697E+03 0.73167865E+04 6.814728 5.842304 -0.218623 2.018441 0.997301 23.138198 60.557570 0.743448 0.379636 -1.107200 -0.037238 -0.078186 -0.016231 0.088109 -0.016799 -0.026619 -0.018124 0.018576 0.023669 -0.041544 0.008212 0.033332 7.820377 9.013386 0.115189 0.092415 4.706943 -0.072771 9.740803 -0.000335 105 N 2.364710 -1.362952 5.703743 -0.062424 30.664787 0.46203465E+03 0.10796308E+05 8.268332 6.964677 -0.093231 2.037720 0.997245 25.015599 66.873269 0.665805 0.393694 -1.102495 -0.143397 0.111453 -0.037056 0.185358 0.143611 -0.048831 0.034056 -0.144582 0.278268 -0.218509 0.103129 0.115380 9.561690 8.441401 3.335484 -0.433687 12.419572 1.390195 7.824095 0.000236 106 N 8.879099 1.025173 8.186133 0.018327 23.267461 0.33715722E+03 0.73167927E+04 6.814728 5.842305 -0.218624 2.018440 0.997301 23.138195 60.557553 0.743448 0.379636 -1.107201 0.037238 0.002438 -0.079815 0.088108 0.021971 0.022541 -0.011368 -0.009615 -0.060898 -0.041545 0.008213 0.033331 7.820377 9.013387 -0.063023 -0.133555 9.500349 1.076042 4.947394 -0.000335 107 O 9.085985 5.764904 10.127053 -0.669083 55.241200 0.86320087E+03 0.23787760E+05 12.138021 9.680142 -0.465739 1.851745 0.993912 32.928562 98.352982 0.545986 0.407083 -1.083837 0.016467 -0.096580 0.042913 0.106960 -0.044563 0.061338 0.008435 0.011938 0.343133 -0.112529 -0.022281 0.134811 14.223405 8.640473 -0.687806 0.656381 11.736214 -7.479219 22.293527 -0.012604 108 O -0.382839 4.270636 11.591899 -0.545492 35.661885 0.50790719E+03 0.11977106E+05 8.495418 6.864436 0.946824 2.352160 0.999281 27.015983 69.188245 0.746590 0.347902 -1.153753 -0.008432 0.006311 0.019718 0.022354 0.016774 0.068623 0.021195 -0.032441 -0.133647 -0.092865 0.019539 0.073327 9.731172 13.174748 -4.865117 3.075804 8.075364 -2.492788 7.943405 -0.003405 109 O 3.346900 3.924862 6.815718 -0.562062 40.003492 0.60291006E+03 0.14965103E+05 9.407867 7.727788 0.066737 2.080097 0.994708 28.047598 75.741788 0.664339 0.371440 -1.125543 -0.004899 -0.020645 0.013990 0.025415 -0.062403 -0.018804 -0.045411 -0.034238 0.115320 -0.097627 0.025085 0.072542 10.783842 6.369858 0.175546 0.489982 10.619911 -5.662640 15.361758 -0.014017 110 O 2.421424 2.193220 7.914090 -0.576963 36.300702 0.56459413E+03 0.13675828E+05 8.639353 7.329417 0.678648 2.278070 0.994909 27.316784 70.989541 0.708688 0.356807 -1.146058 0.013139 0.000247 -0.038944 0.041101 0.006618 -0.057515 0.042873 -0.018148 -0.257095 -0.119337 0.049699 0.069638 9.632378 10.501919 5.057898 0.885934 11.147224 1.107790 7.247991 0.005012 111 O 6.201865 8.504569 7.966406 -0.669087 55.241954 0.86321489E+03 0.23788251E+05 12.138146 9.680234 -0.465751 1.851740 0.993912 32.928757 98.353896 0.545982 0.407084 -1.083836 -0.016465 0.064243 -0.083924 0.106965 -0.070035 0.029047 0.047766 -0.152120 -0.149109 -0.112538 -0.022277 0.134815 14.223559 8.640558 -0.798650 0.515898 25.110626 -4.273963 8.919494 -0.012604 112 O 5.478789 10.277336 6.854693 -0.545492 35.661831 0.50790618E+03 0.11977076E+05 8.495407 6.864427 0.946827 2.352161 0.999281 27.015971 69.188193 0.746590 0.347902 -1.153753 0.008432 0.017703 0.010733 0.022354 -0.062823 -0.032305 0.000071 0.055698 0.130772 -0.092864 0.019539 0.073326 9.731160 13.174722 -4.124983 4.014270 9.080532 -2.251884 6.938227 -0.003404 113 O 1.749050 5.713273 5.405280 -0.562063 40.003659 0.60291317E+03 0.14965202E+05 9.407899 7.727814 0.066726 2.080093 0.994708 28.047646 75.742019 0.664337 0.371441 -1.125542 0.004898 0.018416 -0.016815 0.025414 0.003744 0.065069 -0.031290 -0.093165 -0.061455 -0.097630 0.025087 0.072543 10.783881 6.369878 -0.435578 -0.284909 17.671087 -3.972748 8.310677 -0.014017 114 O 2.674526 7.184983 3.977318 -0.576963 36.300819 0.56459635E+03 0.13675897E+05 8.639375 7.329435 0.678637 2.278066 0.994909 27.316826 70.989721 0.708686 0.356808 -1.146058 -0.013139 -0.037928 -0.008836 0.041101 0.057474 0.006970 0.007024 0.131434 0.191646 -0.119338 0.049699 0.069639 9.632403 10.501951 0.317285 -5.125105 6.957660 0.103692 11.437599 0.005012 115 O 1.105915 4.549881 2.951926 -0.669070 55.240170 0.86318125E+03 0.23787133E+05 12.137994 9.680140 -0.465631 1.851798 0.993910 32.927812 98.351214 0.545976 0.407092 -1.083828 -0.016447 0.096584 -0.042910 0.106960 -0.044586 0.061338 0.008406 0.011968 0.343206 -0.112553 -0.022282 0.134835 14.223353 8.640425 -0.687813 0.656347 11.736117 -7.479154 22.293516 -0.012608 116 O 10.574739 6.044149 1.487080 -0.545548 35.664026 0.50794403E+03 0.11978209E+05 8.495795 6.864712 0.946773 2.352128 0.999281 27.016775 69.191273 0.746569 0.347905 -1.153749 0.008441 -0.006316 -0.019713 0.022355 0.016770 0.068626 0.021195 -0.032440 -0.133654 -0.092870 0.019544 0.073326 9.731631 13.175440 -4.865413 3.075939 8.075731 -2.492901 7.943721 -0.003396 117 O 6.845000 6.389923 6.263261 -0.562043 40.002520 0.60289331E+03 0.14964571E+05 9.407699 7.727669 0.066815 2.080128 0.994708 28.047276 75.740418 0.664346 0.371439 -1.125544 0.004888 0.020639 -0.013990 0.025408 -0.062401 -0.018813 -0.045414 -0.034226 0.115308 -0.097628 0.025091 0.072537 10.783627 6.369757 0.175535 0.489991 10.619659 -5.662483 15.361466 -0.014013 118 O 7.770476 8.121565 5.164889 -0.576955 36.300388 0.56458850E+03 0.13675651E+05 8.639288 7.329366 0.678679 2.278081 0.994910 27.316711 70.989127 0.708693 0.356806 -1.146060 -0.013132 -0.000250 0.038940 0.041095 0.006614 -0.057513 0.042871 -0.018140 -0.257105 -0.119336 0.049697 0.069639 9.632304 10.501865 5.057860 0.885935 11.147141 1.107783 7.247905 0.005012 119 O 3.990035 1.810216 5.112573 -0.669069 55.239755 0.86317361E+03 0.23786863E+05 12.137923 9.680088 -0.465616 1.851803 0.993910 32.927697 98.350662 0.545978 0.407091 -1.083829 0.016447 -0.064238 0.083922 0.106957 -0.070040 0.029060 0.047739 -0.152167 -0.149169 -0.112550 -0.022284 0.134834 14.223266 8.640376 -0.798562 0.515894 25.110135 -4.273806 8.919288 -0.012608 120 O 4.713111 0.037449 6.224286 -0.545548 35.664040 0.50794414E+03 0.11978213E+05 8.495797 6.864714 0.946770 2.352128 0.999281 27.016784 69.191314 0.746569 0.347905 -1.153748 -0.008441 -0.017698 -0.010736 0.022355 -0.062828 -0.032303 0.000070 0.055704 0.130776 -0.092870 0.019544 0.073326 9.731634 13.175453 -4.125186 4.014536 9.080901 -2.251993 6.938548 -0.003396 121 O 8.442850 4.601512 7.673699 -0.562042 40.002534 0.60289369E+03 0.14964584E+05 9.407706 7.727676 0.066802 2.080125 0.994707 28.047265 75.740413 0.664345 0.371440 -1.125544 -0.004892 -0.018416 0.016813 0.025412 0.003746 0.065064 -0.031290 -0.093142 -0.061465 -0.097621 0.025087 0.072534 10.783635 6.369762 -0.435592 -0.284900 17.670674 -3.972605 8.310471 -0.014013 122 O 7.517374 3.129802 9.101661 -0.576954 36.300147 0.56458377E+03 0.13675504E+05 8.639241 7.329328 0.678702 2.278090 0.994910 27.316632 70.988777 0.708696 0.356805 -1.146061 0.013132 0.037927 0.008832 0.041097 0.057468 0.006973 0.007022 0.131437 0.191632 -0.119333 0.049696 0.069637 9.632250 10.501804 0.317270 -5.125022 6.957520 0.103685 11.437427 0.005012 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.935074 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= 85298 The rms potential error without charges in kcal/mol is= 6.73245 The rms potential error with partial charges in kcal/mol is= 1.49528 The RRMSE value at monopole order= 0.22210 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.48896 The RRMSE value at monopole order with cloud penetration is= 0.22116 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.10757 The RRMSE value at dipole order= 0.16451 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.10318 The RRMSE value at dipole order with cloud penetration= 0.16386 ****************************************************** 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.