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0.730124 N 1.408452 -3.086455 18.799957 0.738699 N 0.783585 4.563957 4.203299 0.731257 N 17.669641 2.884929 8.979054 -0.355233 N -3.125595 0.576355 14.442154 -0.353332 N -3.828945 7.875800 14.032125 -0.374164 N 0.903136 4.969563 9.832788 -0.377594 N 13.366144 6.383411 9.200906 0.737189 N 12.632052 6.038087 5.045147 0.730124 N 16.340843 7.266886 6.716959 0.738699 N 1.022814 1.192403 6.053384 0.731257 N 0.089571 18.771601 6.984369 -0.355233 N 12.566508 1.124746 7.713311 -0.353332 N 9.027977 -0.871349 13.832062 -0.374164 N 5.390289 2.862198 9.216753 -0.377594 N 0.056628 14.195787 10.125949 0.737189 N -2.930739 12.361810 7.750946 0.730124 N -3.379353 16.136764 9.650552 0.738699 N 4.042267 2.512877 4.056718 0.731257 N 12.214621 13.817212 9.846653 -0.355233 N -7.636633 11.842142 14.731354 -0.353332 N -3.097073 -4.725143 16.058503 -0.374164 N 9.437248 12.276710 16.987507 -0.377594 N 20.259769 -4.040623 7.451843 0.737189 N 9.194311 17.683063 4.676715 0.730124 N 8.745697 17.443077 8.895860 0.738699 N 8.089226 7.981022 14.107396 0.731257 N 8.959172 0.478257 18.883151 -0.355233 N 13.709672 14.388127 4.538057 -0.353332 N -3.423588 16.156509 4.128028 -0.374164 N 8.431841 8.228858 19.736885 -0.377594 N -10.558695 -2.414050 19.105003 0.737189 N 13.610342 -3.221248 14.949244 0.730124 N 13.533502 0.685052 16.621056 0.738699 N 4.830544 7.083469 15.957481 0.731257 N -2.533500 12.059436 16.888466 -0.355233 N 8.999455 -4.919759 17.617408 -0.353332 N 16.374196 2.500229 3.927965 -0.374164 N 4.950095 11.757735 19.120850 -0.377594 N 1.241094 21.925449 0.221852 0.737189 N -7.571089 7.076425 17.655043 0.730124 N -3.862298 7.910930 19.554649 0.738699 N 5.069773 10.370339 13.960815 0.731257 O 5.398575 12.090105 2.369060 -0.264612 O 2.504625 11.416800 4.520230 -0.213382 O 6.020195 12.194120 6.380219 -0.174276 O 5.514417 8.825248 4.882720 -0.149392 O -1.486678 -0.809367 18.316637 -0.631573 O -0.357270 14.059743 6.083096 -0.595464 O 9.431405 14.582784 7.099257 -0.620151 O 3.807738 5.297921 6.217792 -0.581697 O 1.832274 -0.450613 17.912550 -0.479790 O 0.500720 0.742239 16.664634 -0.526319 O 2.019462 1.703228 17.825394 -0.441187 O 0.413344 -3.204237 14.705603 -0.500531 O 1.629639 -1.412555 15.064132 -0.526350 O 2.293992 -3.055015 13.740944 -0.421450 O 1.701402 -3.090558 17.609484 -0.491940 O 0.347401 -2.618599 19.269411 -0.487860 O 2.028562 -3.910308 19.566534 -0.458489 O 1.477583 5.308602 4.886681 -0.482129 O 0.610480 3.355761 4.597482 -0.506664 O -0.164702 5.139817 3.601130 -0.428195 O -5.557449 3.762174 11.657122 -0.264612 O -2.519176 1.766330 12.148365 -0.213382 O -2.537077 5.488527 13.750848 -0.174276 O -2.005120 5.140050 10.084352 -0.149392 O 15.838000 4.018737 8.448195 -0.631573 O -1.534016 -0.920869 15.218635 -0.595464 O -4.211091 8.514948 16.179333 -0.620151 O 1.315234 4.503051 7.695483 -0.581697 O 14.233368 6.971823 8.557140 -0.479790 O 13.095784 5.157711 8.967169 -0.526319 O 13.085402 6.764780 10.379494 -0.441187 O 13.383414 5.166659 4.569750 -0.500531 O 12.427254 6.118824 6.300987 -0.526351 O 11.898698 6.636685 4.217165 -0.421450 O 15.272776 7.200240 6.118751 -0.491940 O 16.857408 6.324063 7.356763 -0.487860 O 17.148457 8.209884 6.386162 -0.458488 O 0.999125 1.920070 7.039832 -0.482129 O 1.971496 1.343976 5.203613 -0.506664 O 0.575614 0.028683 6.251466 -0.428195 O 9.601239 -2.502026 9.082057 -0.264612 O 9.930410 0.836581 7.598423 -0.213382 O 9.492243 0.662793 11.623448 -0.174276 O 6.484263 0.164273 9.490106 -0.149392 O -0.267905 16.702717 7.701426 -0.631573 O 13.375746 3.098632 6.804115 -0.595464 O 10.608152 -0.718378 15.458315 -0.620151 O 3.726918 2.711600 7.745004 -0.581697 O -1.035236 14.729793 10.314127 -0.479790 O 0.533049 14.077366 8.947361 -0.526319 O 0.933235 14.207739 11.045049 -0.441187 O -3.158921 13.078069 6.758556 -0.500531 O -1.874737 12.517686 8.448195 -0.526350 O -3.644696 11.331797 7.855930 -0.421450 O -3.480807 14.968157 9.294005 -0.491940 O -2.584766 16.965342 9.153366 -0.487860 O -4.362721 16.645880 10.302242 -0.458489 O 4.513200 2.654132 5.179843 -0.482129 O 2.960739 3.136928 3.763557 -0.506663 O 4.901126 2.342019 3.147522 -0.428195 O -10.601902 14.839509 12.273157 -0.264612 O -10.272731 11.886556 14.424327 -0.213382 O -2.632807 -7.404803 16.284316 -0.174276 O -13.718878 13.861160 14.786817 -0.149392 O 11.857145 15.471834 8.412540 -0.631573 O -6.827395 10.068522 15.987193 -0.595464 O -1.516898 -3.392719 17.003354 -0.620151 O 7.773877 11.076948 16.121889 -0.581697 O 19.167905 -4.144345 8.008453 -0.479790 O 12.658099 17.862588 6.760537 -0.526319 O -3.113724 -3.250369 7.921297 -0.441187 O 8.966129 16.465568 4.801506 -0.500531 O 10.250313 18.209233 5.160035 -0.526350 O 8.480354 18.288513 3.836847 -0.421450 O 8.644243 17.717928 7.705387 -0.491940 O 9.540284 16.598477 9.365314 -0.487860 O 15.840420 -5.111746 9.662437 -0.458488 O 8.560159 8.883435 14.790778 -0.482129 O 7.007698 7.415333 14.501579 -0.506663 O 8.948085 7.278723 13.505227 -0.428195 O 17.523625 13.156413 1.753025 -0.264612 O 14.629675 15.356311 2.244268 -0.213382 O -6.104855 16.579354 3.846751 -0.174276 O 17.639467 16.964846 0.180255 -0.149392 O 10.638372 -0.871082 18.352292 -0.631573 O 11.767780 15.390056 5.314538 -0.595464 O -2.693645 16.009099 6.275236 -0.620151 O 7.854697 8.462018 17.599580 -0.581697 O -10.292776 -1.400347 18.461237 -0.479790 O 12.625770 -3.077269 18.871266 -0.526319 O -2.027497 8.869632 0.475397 -0.441187 O 12.538394 -2.803086 14.473847 -0.500531 O 13.754689 -3.387454 16.205084 -0.526350 O 14.419042 -3.713315 14.121262 -0.421450 O 13.826452 -0.344215 16.022848 -0.491940 O 12.472451 0.858044 17.260860 -0.487860 O -10.096488 1.760667 16.290259 -0.458489 O 5.524542 7.303531 16.943929 -0.482129 O 4.657439 8.028460 15.107710 -0.506664 O 3.882257 6.274157 16.155563 -0.428195 O 6.567601 -8.923805 18.986154 -0.264612 O 9.605874 -7.501292 17.502520 -0.213382 O 17.666064 3.449025 1.719351 -0.174276 O 10.119930 -10.974572 19.394203 -0.149392 O -4.365141 11.033199 17.605523 -0.631573 O 10.591034 -3.499208 16.708212 -0.595464 O 15.992050 4.041110 5.554218 -0.620151 O 5.362193 10.139199 17.649101 -0.581697 O 2.108318 21.073831 0.410030 -0.479790 O -7.107357 10.913861 18.851458 -0.526319 O 9.038443 -0.109108 1.140952 -0.441187 O -6.819727 7.099873 16.662653 -0.500531 O -7.775887 8.124040 18.352292 -0.526350 O -8.304443 6.060132 17.760027 -0.421450 O -4.930365 7.425989 19.198102 -0.491940 O -3.345733 8.936148 19.057463 -0.487860 O 5.023407 18.574671 0.398145 -0.458489 O 5.046084 10.861430 15.083940 -0.482129 O 6.018455 9.558463 13.667654 -0.506664 O 4.622573 11.123230 13.051619 -0.428195 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 Pr 0.034306 -1.691874 16.846473 1.882424 184.299214 0.46981366E+04 0.18083824E+06 23.244112 20.252930 1.764727 2.168320 0.999249 96.880401 255.372143 0.486027 0.327402 -1.251540 -0.080926 0.000939 0.007894 0.081316 0.000555 -0.007769 0.017901 0.140300 -0.135611 -0.064524 -0.028665 0.093189 25.996564 24.323885 0.925597 -0.180552 25.938582 -0.483877 27.727224 0.000045 2 Pr 14.546108 5.175434 6.949309 1.882423 184.299215 0.46981367E+04 0.18083825E+06 23.244117 20.252934 1.764724 2.168319 0.999249 96.880422 255.372241 0.486026 0.327402 -1.251540 0.032963 -0.074182 0.004757 0.081316 -0.053833 0.010545 0.000120 -0.111044 -0.094410 -0.064525 -0.028665 0.093190 25.996569 27.713811 0.578886 0.264160 24.309801 0.848099 25.966094 0.000036 3 Pr -1.606673 14.859592 7.954773 1.882423 184.299187 0.46981367E+04 0.18083825E+06 23.244114 20.252934 1.764725 2.168319 0.999249 96.880422 255.372239 0.486026 0.327402 -1.251540 0.027843 0.044797 -0.061889 0.081316 0.038660 -0.028077 -0.053794 -0.018927 0.137188 -0.064525 -0.028665 0.093189 25.996564 25.177968 -0.956212 0.865395 27.354673 0.977553 25.457053 0.000035 4 Pr 10.518377 16.611971 6.942376 1.882424 184.299199 0.46981366E+04 0.18083824E+06 23.244112 20.252931 1.764726 2.168320 0.999249 96.880405 255.372160 0.486027 0.327402 -1.251540 0.027844 -0.075991 0.007894 0.081316 -0.043635 0.019467 -0.001362 -0.109861 -0.135611 -0.064525 -0.028665 0.093189 25.996563 25.177964 1.227334 -0.396097 25.084495 -0.331426 27.727229 0.000044 5 Pr 12.159356 -1.703875 16.853406 1.882423 184.299221 0.46981367E+04 0.18083825E+06 23.244116 20.252933 1.764725 2.168319 0.999249 96.880419 255.372226 0.486027 0.327402 -1.251540 -0.080926 0.006370 0.004757 0.081316 -0.007008 -0.003400 0.009983 0.154034 -0.094410 -0.064524 -0.028665 0.093189 25.996568 24.323890 -0.618752 0.711668 27.699722 0.531584 25.966093 0.000038 6 Pr -5.657033 9.156919 17.858870 1.882423 184.299189 0.46981366E+04 0.18083824E+06 23.244112 20.252932 1.764726 2.168320 0.999249 96.880409 255.372181 0.486027 0.327402 -1.251540 0.032964 0.041176 -0.061889 0.081316 0.036025 -0.041369 -0.044393 -0.033845 0.137189 -0.064525 -0.028665 0.093190 25.996562 27.713805 -0.060317 0.633443 24.818833 1.141607 25.457050 0.000044 7 Pr 2.423076 3.425909 5.929979 1.835172 155.687417 0.37000360E+04 0.13542701E+06 21.619370 18.589941 1.305321 2.053856 0.998455 97.035486 257.165406 0.477777 0.350253 -1.219144 0.010768 0.015225 0.026354 0.032284 0.018112 0.031350 0.044324 -0.012798 0.115026 -0.038380 -0.038380 0.076759 24.340874 24.586500 -0.173981 -0.301144 24.463564 -0.425778 23.972558 0.000027 8 Pr 6.470035 9.147773 15.834076 1.835172 155.687409 0.37000360E+04 0.13542701E+06 21.619369 18.589941 1.305321 2.053856 0.998455 97.035485 257.165402 0.477777 0.350253 -1.219144 0.010769 0.015225 0.026354 0.032284 0.018112 0.031350 0.044324 -0.012797 0.115027 -0.038380 -0.038380 0.076759 24.340873 24.586498 -0.173978 -0.301139 24.463563 -0.425780 23.972558 0.000026 9 H 4.142854 10.633547 0.251564 0.293066 0.652383 0.43914829E+01 0.37453913E+02 1.296425 1.271861 -1.050781 2.478700 0.999959 2.635064 7.086729 0.519901 1.381337 -0.689113 -0.034211 0.015197 0.008651 0.038421 -0.016851 -0.010825 0.001947 -0.003879 -0.061000 -0.024403 -0.004296 0.028699 1.295477 1.468073 0.002866 -0.171065 1.230793 0.051266 1.187564 0.000001 10 H 1.951260 13.675622 4.080488 0.315678 0.593898 0.38759207E+01 0.32114596E+02 1.234026 1.209708 -1.128007 2.464576 0.999865 2.470661 6.598682 0.522109 1.415852 -0.683298 0.012210 -0.001810 -0.038066 0.040018 0.011522 -0.012706 0.011106 -0.004260 0.052160 -0.026845 0.003017 0.023828 1.234074 1.201596 -0.064612 -0.186447 1.189130 0.136829 1.311497 0.000001 11 H 8.412714 11.839604 6.190061 0.304083 0.627891 0.41825178E+01 0.35278214E+02 1.270027 1.247277 -1.133061 2.449319 0.999850 2.573638 6.907944 0.520617 1.394823 -0.686688 -0.007907 -0.036998 0.004826 0.038140 0.010967 -0.013649 -0.004747 -0.039351 0.001569 -0.028073 0.002840 0.025233 1.268808 1.240502 0.182015 -0.040740 1.450643 0.058380 1.115279 0.000001 12 H 4.996250 7.718907 7.487497 0.294799 0.639929 0.43268273E+01 0.36616597E+02 1.266641 1.253981 -1.036900 2.494785 0.999850 2.514532 6.647382 0.531073 1.362836 -0.694259 0.028019 0.017539 0.023835 0.040753 0.010113 0.001479 0.017642 0.034736 -0.018551 -0.029341 0.004653 0.024688 1.253425 1.328143 0.140164 0.098050 1.248882 0.110878 1.183250 0.000003 13 H 5.874753 12.862789 4.118124 0.091455 1.024264 0.79791507E+01 0.78942839E+02 1.728897 1.687647 -0.995788 2.389223 0.996818 3.791899 10.953426 0.462500 1.338560 -0.695139 0.031920 0.014608 0.012260 0.037184 0.007058 -0.001745 0.003871 0.013255 -0.020410 -0.010795 -0.002288 0.013083 1.748907 1.885410 0.314914 0.204224 1.649263 0.062929 1.712048 -0.000001 14 H 4.335571 12.922064 3.809116 0.096316 1.102003 0.86386312E+01 0.87060528E+02 1.811211 1.752464 -1.114444 2.340719 0.994350 3.793415 11.009511 0.455874 1.333168 -0.696806 -0.030889 0.018187 -0.002536 0.035935 -0.009461 0.006822 -0.004043 0.006975 0.019743 -0.013394 -0.001208 0.014602 1.842309 2.208966 -0.377390 -0.204212 1.802392 0.032817 1.515568 -0.000001 15 H 3.391708 9.667528 4.353841 0.093654 1.016542 0.80373923E+01 0.79831908E+02 1.731405 1.703140 -1.121611 2.330828 0.995305 3.853978 11.231713 0.455646 1.353371 -0.691770 -0.007513 -0.032550 0.015410 0.036788 0.004625 -0.009237 -0.005409 -0.011747 -0.001742 -0.012661 -0.000776 0.013436 1.747174 1.655962 0.012830 0.005319 2.048438 -0.245257 1.537122 -0.000001 16 H 3.481923 10.542524 3.050462 0.098292 1.140881 0.93323118E+01 0.95925598E+02 1.852749 1.822045 -1.213881 2.292973 0.993403 3.888080 11.411810 0.446684 1.334013 -0.696402 -0.005448 0.001891 -0.033920 0.034406 -0.011260 0.006844 -0.002463 0.000757 0.014623 -0.014222 0.000333 0.013889 1.864778 1.698947 0.063816 -0.120709 1.517447 0.066143 2.377942 -0.000001 17 H 4.896303 10.557086 6.566416 0.109900 1.095839 0.88022493E+01 0.88948626E+02 1.792428 1.762156 -1.129555 2.341971 0.994764 3.703606 10.693303 0.458178 1.322897 -0.699551 0.002536 -0.031189 0.017790 0.035995 -0.001946 0.009937 -0.006695 0.005069 -0.012362 -0.012513 -0.000750 0.013263 1.803307 1.453022 0.049250 -0.042697 2.268898 -0.200441 1.688001 0.000000 18 H 4.051795 11.869400 6.316833 0.100389 0.998744 0.78352843E+01 0.77533775E+02 1.727204 1.693986 -1.183761 2.305853 0.994646 3.874924 11.368703 0.450686 1.373397 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1.678343 1.586877 -1.296499 2.272386 0.994701 3.649896 10.510430 0.468116 1.365239 -0.689016 -0.007600 0.013199 0.028575 0.032381 0.008392 -0.005731 0.003362 -0.008394 0.012894 -0.013950 0.006679 0.007271 1.718282 1.403429 0.001623 -0.313932 1.570354 0.112119 2.181063 0.000000 22 H 7.103816 15.879404 1.329130 0.118828 0.961136 0.65769629E+01 0.61219371E+02 1.588297 1.483974 -0.730026 2.542810 0.999785 3.200365 8.602979 0.524064 1.255621 -0.715363 0.008956 0.038230 0.014548 0.041874 0.008387 -0.005660 0.002958 -0.019877 0.006664 -0.016284 0.004305 0.011979 1.640078 1.403410 0.240226 0.058574 2.061212 0.254923 1.455612 0.000000 23 H -0.471677 3.906922 18.964365 0.111667 0.979765 0.67401969E+01 0.63572214E+02 1.644809 1.527498 -0.831476 2.481830 0.999367 3.424871 9.483870 0.500255 1.298135 -0.704436 0.018090 0.023643 -0.019871 0.035793 0.012133 -0.008264 0.005367 -0.012936 0.011716 -0.019795 0.007970 0.011824 1.717319 1.524504 0.323077 -0.213999 1.854077 -0.434523 1.773376 0.000000 24 H -1.056114 1.801720 18.130440 0.121388 0.956727 0.67757633E+01 0.65025294E+02 1.711168 1.603138 -1.260112 2.286988 0.994164 3.763187 11.076173 0.448712 1.422377 -0.677579 0.013891 -0.006131 -0.036929 0.039929 0.007114 -0.002388 -0.002286 -0.005387 0.035458 -0.013535 0.000753 0.012782 1.769321 1.458373 -0.014927 -0.164551 1.513655 0.188822 2.335934 -0.000001 25 H -2.628290 -2.718319 18.815803 0.111075 1.055928 0.78453992E+01 0.78072424E+02 1.826444 1.716302 -1.411515 2.198402 0.992190 4.037118 12.085819 0.437139 1.408003 -0.679545 0.001594 -0.005366 -0.034821 0.035268 -0.005720 0.011413 0.001442 -0.005075 0.017541 -0.014760 0.001570 0.013190 1.913918 1.524425 -0.078551 -0.256594 1.747501 0.440426 2.469827 -0.000000 26 H 6.204579 8.926741 0.380317 0.116233 0.891436 0.66219306E+01 0.62637844E+02 1.594888 1.553811 -0.885650 2.465196 0.997217 3.512608 9.976661 0.473599 1.367234 -0.690290 0.034161 -0.005277 0.016596 0.038344 -0.000123 0.009546 0.000070 -0.004161 -0.016334 -0.012422 0.004802 0.007619 1.609959 1.883827 -0.061355 0.215331 1.390275 -0.003554 1.555775 0.000000 27 H 4.931767 7.243727 2.149189 0.101568 1.008138 0.74278022E+01 0.72115866E+02 1.692817 1.617787 -1.062206 2.356540 0.997700 3.714141 10.595334 0.477443 1.321337 -0.698055 0.024485 -0.014982 0.012231 0.031203 -0.000341 -0.004602 -0.013166 0.006046 -0.015924 -0.016868 0.005042 0.011826 1.704031 1.953025 -0.195528 0.376117 1.433145 -0.126805 1.725924 -0.000000 28 H 2.869810 6.467866 2.872188 0.108527 1.007609 0.70649535E+01 0.67836432E+02 1.710877 1.591701 -0.991661 2.405219 0.997690 3.598417 10.256228 0.474359 1.344761 -0.694002 -0.002122 -0.025850 0.029226 0.039075 0.000332 0.003714 -0.011366 0.010019 -0.005788 -0.014771 0.004675 0.010096 1.769524 1.436014 0.106311 -0.107613 1.804805 -0.568347 2.067752 0.000001 29 H 0.971513 7.078853 1.713409 0.108664 1.042949 0.73284750E+01 0.70703126E+02 1.724170 1.601349 -0.916428 2.438745 0.998515 3.534421 9.954244 0.483829 1.312168 -0.701341 -0.033894 -0.012085 0.008150 0.036895 0.002449 0.003978 -0.006702 0.021682 -0.014572 -0.014266 0.000110 0.014156 1.784112 2.241453 0.370511 -0.235730 1.593883 -0.111853 1.517001 0.000001 30 H -6.964685 -2.890425 19.744808 0.107791 1.104726 0.78521113E+01 0.76000008E+02 1.702047 1.590542 -0.865255 2.464270 0.999092 3.354106 9.037988 0.523774 1.208189 -0.726079 -0.032003 0.012550 -0.019374 0.039459 0.002214 0.005092 -0.016159 0.010980 0.009719 -0.019878 0.004142 0.015736 1.737919 2.226051 -0.167746 0.386233 1.387657 -0.117740 1.600049 0.000004 31 H -4.891425 -2.143156 19.003981 0.120659 0.961915 0.68892626E+01 0.64587035E+02 1.556517 1.494504 -0.833839 2.486531 0.999502 3.215802 8.550598 0.537379 1.215773 -0.724362 0.000639 0.019134 -0.032360 0.037599 -0.003320 0.001762 -0.013010 0.016265 0.016319 -0.018236 0.004397 0.013839 1.573106 1.430883 0.149571 -0.054246 1.519063 -0.325615 1.769371 0.000002 32 H 1.563549 9.311371 3.282218 0.125151 1.000131 0.72313143E+01 0.70150682E+02 1.714383 1.617190 -1.421381 2.196072 0.994832 3.842091 11.168418 0.465538 1.356239 -0.689452 0.018002 -0.022154 -0.011201 0.030665 0.001422 0.000343 0.004480 0.005619 -0.034091 -0.012656 0.003718 0.008939 1.759102 2.008971 -0.325013 -0.216367 1.741572 0.318321 1.526764 -0.000001 33 H -0.725076 8.815044 3.008865 0.117502 1.000875 0.69216994E+01 0.65759121E+02 1.677967 1.557076 -0.817691 2.500959 0.999323 3.381066 9.415208 0.490823 1.313525 -0.701938 -0.013949 -0.031853 -0.023332 0.041876 0.004712 0.001483 0.012801 0.004624 -0.031257 -0.018246 0.004086 0.014159 1.741317 1.582209 0.227313 0.160415 2.019431 0.421554 1.622310 0.000000 34 H -2.306335 10.196571 3.852694 0.107973 0.981987 0.66594436E+01 0.62565241E+02 1.638639 1.510290 -0.910958 2.438753 0.998736 3.446690 9.497666 0.507571 1.284441 -0.706942 -0.032723 -0.010855 -0.003450 0.034648 0.003566 -0.004894 0.012029 0.001221 -0.038902 -0.020132 0.008102 0.012030 1.722661 2.421738 0.217388 0.201611 1.415624 0.048258 1.330620 -0.000000 35 H -1.691116 12.218433 4.894605 0.121182 0.922769 0.64372641E+01 0.60881268E+02 1.662204 1.556264 -1.114103 2.356910 0.996473 3.653119 10.611754 0.459015 1.410901 -0.680169 -0.029727 0.023735 0.011036 0.039609 -0.003039 -0.000113 0.000074 0.007856 -0.033636 -0.011213 0.000640 0.010573 1.718826 1.909325 -0.435901 -0.160886 1.824186 0.190146 1.422966 -0.000001 36 H 1.172291 15.653184 5.631470 0.105490 1.088602 0.83432681E+01 0.83510703E+02 1.808267 1.729474 -1.143249 2.325443 0.995438 3.798253 11.052782 0.455174 1.344383 -0.694058 -0.027964 0.021842 -0.005835 0.035960 -0.011819 0.010263 0.000922 -0.004627 -0.004736 -0.016509 0.001278 0.015231 1.866927 2.169346 -0.430231 -0.057592 1.960369 0.088703 1.471067 -0.000000 37 H 1.996149 14.719681 6.580282 0.109267 0.968171 0.74564435E+01 0.72912743E+02 1.705810 1.662845 -1.157261 2.333396 0.993720 3.738877 10.922277 0.450434 1.390603 -0.684950 0.005747 -0.011504 0.035816 0.038055 -0.000472 0.004598 -0.004290 -0.014121 0.029022 -0.012848 0.000423 0.012425 1.725918 1.555362 0.034052 0.021737 1.544638 -0.091412 2.077754 -0.000001 38 H 4.234587 15.042191 6.778364 0.107953 0.921371 0.67848488E+01 0.64515158E+02 1.610247 1.560519 -0.980442 2.407800 0.997799 3.590764 10.196949 0.478581 1.345950 -0.693593 0.002679 -0.015707 0.027011 0.031360 0.007690 0.003373 -0.008566 0.012624 0.004389 -0.015624 0.006303 0.009321 1.610258 1.428222 -0.043227 0.010428 1.574023 -0.334644 1.828531 -0.000001 39 H 6.150348 16.129075 6.158368 0.102481 1.035214 0.74254873E+01 0.72035583E+02 1.729907 1.623256 -0.956769 2.420993 0.997533 3.596748 10.232098 0.474465 1.330700 -0.697328 0.031089 0.001262 0.022794 0.038571 0.006418 0.006172 -0.009061 0.017090 0.007001 -0.017545 0.006015 0.011530 1.772784 2.221092 -0.039506 0.463247 1.408701 -0.073138 1.688560 0.000001 40 H 6.221800 17.371836 4.213203 0.104794 1.066232 0.74067062E+01 0.71709029E+02 1.744626 1.603827 -1.085454 2.346321 0.997579 3.672714 10.390832 0.485776 1.302330 -0.702062 0.029018 0.016976 -0.011341 0.035480 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3.743425 10.854952 0.463494 1.368725 -0.687889 -0.032639 -0.007658 -0.004017 0.033765 0.001804 -0.000696 0.008117 0.018056 0.005656 -0.014260 0.005992 0.008268 1.732891 1.990537 0.369320 0.152406 1.555853 0.194340 1.652283 -0.000001 44 H 4.459472 13.134959 10.324031 0.117797 0.967596 0.66218053E+01 0.61905276E+02 1.611382 1.501012 -0.737718 2.539430 0.999758 3.248876 8.828419 0.513490 1.275919 -0.710617 -0.029465 -0.004502 0.029523 0.041953 0.007299 -0.006397 0.005271 0.016865 0.031537 -0.018244 0.003989 0.014255 1.667770 1.850495 0.055480 -0.447344 1.347426 -0.006071 1.805391 0.000001 45 H 6.428252 14.156231 10.936104 0.111040 0.997623 0.68132947E+01 0.64280982E+02 1.647086 1.521807 -0.865506 2.461040 0.999261 3.424201 9.409508 0.509316 1.274657 -0.709355 0.004959 0.008698 0.032890 0.034380 0.009743 -0.005583 0.005629 0.016949 0.013510 -0.017688 0.005653 0.012034 1.726260 1.432670 0.045290 0.176347 1.380954 0.325385 2.365157 0.000000 46 H 8.041934 14.541724 9.295985 0.117849 0.928966 0.65021804E+01 0.61783102E+02 1.682891 1.573939 -1.232202 2.302701 0.994497 3.724697 10.921830 0.451178 1.428723 -0.676574 0.028916 0.024598 0.013154 0.040178 0.004868 0.005587 0.004966 0.007544 0.012247 -0.008660 -0.002744 0.011405 1.742460 2.106828 0.408483 0.194640 1.602228 0.147695 1.518323 -0.000000 47 H 10.394002 13.506003 5.366040 0.116682 1.017495 0.76533874E+01 0.75526065E+02 1.770696 1.688183 -1.311188 2.252863 0.994014 3.898953 11.540714 0.444474 1.396422 -0.682440 0.034670 0.011261 0.014205 0.039122 0.001078 0.004542 -0.006622 0.022384 0.003394 -0.014862 0.002311 0.012551 1.834365 2.209545 0.369752 0.154205 1.719173 0.145889 1.574377 -0.000000 48 H 9.081060 13.943438 4.603424 0.113116 0.945394 0.71231209E+01 0.68553776E+02 1.653064 1.606877 -0.907550 2.451815 0.996852 3.565021 10.181800 0.468186 1.359334 -0.691948 -0.014810 0.029550 -0.020267 0.038772 -0.005840 -0.000434 -0.008928 0.004183 0.001041 -0.011685 0.001834 0.009851 1.668562 1.559394 -0.175703 0.083412 1.894711 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6.006539 1.264949 2.479511 0.999599 25.130088 61.673690 0.807355 0.343908 -1.160373 0.050805 0.015194 0.031335 0.061594 0.044609 0.083848 -0.135729 -0.000267 -0.083818 -0.187277 0.052120 0.135157 7.820299 6.712795 -1.560881 2.477196 6.532809 -2.734923 10.215293 0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000975 The total net atomic charge of the unit cell is 0.000015 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= 138578 The rms potential error without charges in kcal/mol is= 7.08328 The rms potential error with partial charges in kcal/mol is= 0.88441 The RRMSE value at monopole order= 0.12486 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.88718 The RRMSE value at monopole order with cloud penetration is= 0.12525 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.55442 The RRMSE value at dipole order= 0.07827 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.54818 The RRMSE value at dipole order with cloud penetration= 0.07739 ****************************************************** 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.