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0.049264 C -5.363107 11.393712 10.812930 -0.112662 C 11.462734 5.127076 10.744031 -0.085020 C 5.742588 5.415544 5.804063 -0.074503 C -1.805622 3.337684 10.506043 0.063796 C 5.741096 5.759895 4.458878 -0.110746 C -0.336009 3.120590 10.430826 0.057462 C 10.811547 2.792875 10.452188 -0.103585 C 12.134794 2.386776 10.422101 -0.107727 C 1.722039 1.938666 10.265649 -0.073863 C 0.343530 1.932938 10.274675 -0.112796 C 2.839271 12.866313 23.702156 -0.074548 C 9.267232 -2.914239 25.201687 0.581410 C 6.181718 8.347213 26.095568 -0.094447 C 8.529472 2.957935 18.622284 0.064001 C 8.300965 3.175827 17.175405 0.069933 C 4.140107 11.048311 24.576180 0.044273 C -1.772757 2.388091 25.609364 -0.100163 C 2.606288 13.349821 25.000706 -0.010686 C 4.467126 2.210660 25.635540 -0.015246 C 3.136480 12.670102 26.111514 -0.083675 C 7.443689 3.326283 14.525953 -0.035503 C 8.599665 2.275994 21.319875 -0.033372 C 8.623560 1.985947 22.793832 0.667629 C 7.516902 6.417081 25.190855 0.590123 C 6.912000 3.507776 13.143461 0.652641 C 5.421524 9.087942 23.476203 -0.132210 C 3.887708 11.536188 25.862696 -0.117601 C 10.984796 1.096329 25.494432 0.658720 C 12.481294 1.197196 25.467354 -0.026411 C 3.597966 11.726225 23.481920 -0.131103 C 8.208374 4.352302 15.111144 -0.083985 C 7.979852 1.415379 20.429905 -0.098660 C 6.620804 7.606440 24.987167 -0.002881 C 7.552709 2.151828 16.593525 -0.106115 C -0.373339 2.352726 25.609364 -0.108730 C 2.152189 2.713178 25.731818 -0.107515 C 5.906275 2.612890 25.601241 0.638420 C 7.948489 1.785631 19.095551 -0.114278 C 7.141993 2.181349 15.262180 -0.089049 C 6.230999 7.975879 23.688617 -0.086234 C 8.668376 4.279037 16.418118 -0.103150 C 4.977957 9.828460 24.567756 0.051558 C 5.363281 9.434053 25.856378 -0.114884 C 3.472455 3.167416 25.787479 -0.082230 C 9.192596 3.455884 20.847511 -0.076242 C 1.805686 1.378025 25.549491 0.065190 C 9.194091 3.800236 19.502326 -0.111650 C 0.336070 1.160930 25.474274 0.058070 C 4.123609 0.833215 25.495636 -0.102843 C 2.800357 0.427117 25.465549 -0.107693 C 13.213105 -0.020994 25.309097 -0.068114 C -0.343485 -0.026721 25.318123 -0.116779 S 2.766900 3.053477 3.005982 0.991064 S 6.749242 9.847738 4.335823 0.979119 S 0.356000 12.662530 12.297417 0.993695 S 12.168247 1.093818 18.049430 0.992384 S 8.185999 7.888078 19.379271 0.980868 S -0.355806 10.702870 27.340865 0.991500 S -4.700578 12.494010 12.037466 0.992384 S -0.718330 5.699750 10.707625 0.980868 S 7.823475 2.884958 2.746031 0.991500 S 4.700769 10.534351 27.080914 0.991064 S 0.718427 3.740090 25.751073 0.979119 S 7.111669 0.925298 17.789479 0.993695 O -1.266980 15.981583 5.915986 -0.661027 O -0.918416 12.775958 6.919083 -0.660929 O 0.951457 11.107984 17.562323 -0.668670 O 0.578064 8.896592 17.365254 -0.664222 O -1.684268 16.003046 3.737996 -0.613862 O -0.413499 7.443911 3.704900 -0.677110 O -1.400834 10.616321 6.547811 -0.681749 O 0.677242 11.865815 4.651434 -0.767991 O -0.385267 7.852116 5.879882 -0.618855 O 3.720360 3.703617 2.151815 -0.518810 O -2.995287 13.580649 4.905368 -0.592360 O 1.258651 9.764937 4.388174 -0.569001 O -2.897328 11.452858 4.227811 -0.741359 O 1.722035 2.319299 2.363025 -0.509683 O 6.925471 9.181183 3.076987 -0.510111 O 1.765426 12.663247 12.076880 -0.518919 O -0.255284 13.931957 12.578429 -0.509095 O 6.795537 9.029223 5.509512 -0.492175 O 1.267208 14.021924 20.959434 -0.660753 O 0.918602 10.816298 21.962531 -0.660540 O -0.951275 13.067643 2.518875 -0.671029 O -0.577913 10.856252 2.321806 -0.665792 O 1.684493 14.043386 18.781444 -0.611405 O 0.413607 5.484251 18.748348 -0.678094 O 1.400990 8.656661 21.591259 -0.681349 O -0.677073 9.906155 19.694882 -0.768312 O 0.385384 5.892456 20.923330 -0.619602 O 11.214794 1.743957 17.195263 -0.519203 O 2.995480 11.620990 19.948816 -0.591335 O -1.258511 7.805278 19.431622 -0.568349 O 2.897491 9.493198 19.271259 -0.740973 O 13.213101 0.359640 17.406473 -0.510384 O 8.009759 7.221523 18.120435 -0.510458 O -1.765232 10.703588 27.120328 -0.518475 O 0.255496 11.972297 27.621877 -0.508693 O 8.139696 7.069564 20.552960 -0.492429 O 6.200461 -0.434096 9.127462 -0.660753 O 6.549067 2.771530 8.124365 -0.660540 O 8.418944 0.520185 27.568021 -0.671029 O 8.045582 2.731576 27.765090 -0.665792 O 5.783176 -0.455558 11.305452 -0.611405 O 7.054062 8.103577 11.338548 -0.678094 O 6.066679 4.931167 8.495637 -0.681349 O 8.144742 3.681673 10.392014 -0.768312 O 7.082285 7.695372 9.163566 -0.619602 O -3.747125 11.843871 12.891633 -0.519203 O 4.472189 1.966838 10.138080 -0.591334 O 8.726180 5.782550 10.655274 -0.568349 O 4.570178 4.094630 10.815637 -0.740973 O -5.745432 13.228188 12.680423 -0.510385 O -0.542090 6.366305 11.966461 -0.510458 O 9.232901 2.884240 2.966568 -0.518475 O 7.212173 1.615531 2.465019 -0.508693 O -0.672027 6.518264 9.533936 -0.492429 O 8.734649 -2.393755 24.170910 -0.661027 O 8.386085 0.811870 23.167813 -0.660929 O 6.516212 2.479844 12.524573 -0.668670 O 6.889605 4.691236 12.721642 -0.664222 O 9.151937 -2.415218 26.348900 -0.613862 O 7.881168 6.143917 26.381996 -0.677110 O 8.868503 2.971507 23.539085 -0.681749 O 6.790427 1.722013 25.435462 -0.767991 O 7.852936 5.735712 24.207014 -0.618855 O 3.747309 9.884211 27.935081 -0.518810 O 10.462956 0.007179 25.181528 -0.592360 O 6.209018 3.822891 25.698722 -0.569001 O 10.364997 2.134970 25.859085 -0.741359 O 5.745634 11.268529 27.723871 -0.509683 O 0.542198 4.406645 27.009909 -0.510111 O 5.702243 0.924581 18.010016 -0.518919 O 7.722953 -0.344129 17.508467 -0.509095 O 0.672132 4.558605 24.577384 -0.492175 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 -0.583042 13.903480 4.764260 2.050441 158.617159 0.36280497E+04 0.12972102E+06 19.320241 16.057968 2.579588 2.438150 0.999618 88.862597 219.125642 0.642732 0.266526 -1.329672 -0.046161 -0.027945 0.006463 0.054346 0.073583 0.015344 -0.010477 0.182596 0.094593 -0.134383 0.031183 0.103200 24.520747 23.788359 -9.446698 -4.026311 29.550262 1.715494 20.223621 0.000016 2 Pr 1.273586 7.740540 19.391004 2.070544 146.579007 0.34608510E+04 0.12230556E+06 18.251733 15.659492 2.583944 2.442587 0.999641 88.180746 216.257118 0.652288 0.265707 -1.330546 -0.007228 0.015851 -0.000725 0.017436 -0.096715 -0.012927 0.033503 0.253286 0.204250 -0.196289 0.062633 0.133656 21.713162 21.906698 6.510104 1.303539 24.311161 -1.751706 18.921626 0.000003 3 Pr 0.583240 11.943821 19.807708 2.050477 158.914040 0.36364359E+04 0.13010415E+06 19.350205 16.082078 2.569815 2.435038 0.999593 88.902332 219.339102 0.641876 0.266710 -1.329358 0.043778 -0.029372 0.007601 0.053264 -0.071852 -0.013061 -0.009955 0.182455 0.091126 -0.132465 0.030365 0.102101 24.559974 23.826167 9.465835 4.033416 29.603885 1.720690 20.249870 0.000018 4 Pr -1.273446 9.700200 4.347556 2.071494 146.416065 0.34564006E+04 0.12210877E+06 18.238802 15.649812 2.585186 2.443566 0.999652 88.139477 216.119603 0.652466 0.265721 -1.330531 0.007859 0.016169 -0.000379 0.017982 0.095766 0.013066 0.033290 0.250536 0.205270 -0.194752 0.062629 0.132122 21.696199 21.889681 -6.501715 -1.303587 24.290015 -1.749788 18.908900 0.000003 5 Pr 6.884429 1.644007 10.279188 2.050477 158.914137 0.36364385E+04 0.13010427E+06 19.350215 16.082085 2.569814 2.435038 0.999593 88.902342 219.339155 0.641876 0.266710 -1.329358 -0.043778 0.029372 -0.007601 0.053264 -0.071852 -0.013060 -0.009955 0.182455 0.091126 -0.132465 0.030365 0.102101 24.559986 23.826179 9.465841 4.033419 29.603901 1.720692 20.249880 0.000015 6 Pr 8.741115 3.887628 25.739340 2.071494 146.416051 0.34564002E+04 0.12210875E+06 18.238801 15.649811 2.585186 2.443566 0.999652 88.139475 216.119593 0.652466 0.265721 -1.330531 -0.007859 -0.016169 0.000379 0.017981 0.095766 0.013066 0.033290 0.250536 0.205270 -0.194752 0.062629 0.132123 21.696197 21.889680 -6.501714 -1.303587 24.290013 -1.749788 18.908898 0.000006 7 Pr 8.050711 -0.315652 25.322636 2.050441 158.617242 0.36280520E+04 0.12972112E+06 19.320249 16.057974 2.579588 2.438150 0.999618 88.862606 219.125689 0.642732 0.266526 -1.329672 0.046161 0.027945 -0.006463 0.054346 0.073583 0.015344 -0.010477 0.182596 0.094593 -0.134383 0.031183 0.103200 24.520758 23.788370 -9.446703 -4.026313 29.550275 1.715495 20.223629 0.000015 8 Pr 6.194083 5.847288 10.695892 2.070544 146.579005 0.34608509E+04 0.12230556E+06 18.251733 15.659492 2.583943 2.442587 0.999641 88.180745 216.257115 0.652288 0.265707 -1.330546 0.007228 -0.015851 0.000725 0.017436 -0.096715 -0.012927 0.033503 0.253286 0.204250 -0.196289 0.062633 0.133656 21.713162 21.906698 6.510103 1.303539 24.311161 -1.751706 18.921626 0.000006 9 H 4.989825 0.267460 7.112542 0.123471 0.961876 0.66137337E+01 0.62987598E+02 1.711234 1.577413 -1.225712 2.305668 0.994882 3.687872 10.757342 0.455850 1.410832 -0.680037 0.017773 -0.018546 0.031593 0.040718 -0.005607 -0.001769 -0.002152 -0.005156 0.017810 -0.009594 0.002995 0.006599 1.811891 1.451081 -0.257149 0.252415 1.940585 -0.429556 2.044006 0.000001 10 H 1.033549 5.471683 3.126028 0.143762 1.121722 0.82205550E+01 0.80388952E+02 1.732368 1.641750 -0.892274 2.483043 0.999118 3.170674 8.554854 0.509409 1.229545 -0.723756 -0.013198 0.010980 -0.039828 0.043371 -0.002725 0.003537 -0.001067 -0.001600 0.042828 -0.010187 -0.004742 0.014929 1.758608 1.537570 -0.202319 0.246139 1.604835 -0.211242 2.133418 -0.000004 11 H 9.697435 10.395432 4.383661 0.124803 1.247778 0.96213474E+01 0.98242106E+02 1.880563 1.791609 -1.027912 2.398312 0.997642 3.451078 9.635983 0.479471 1.251071 -0.717836 0.015826 -0.033915 -0.006230 0.037940 -0.001314 0.000675 0.000687 -0.020014 -0.020374 -0.007475 -0.006034 0.013509 1.902520 2.046209 -0.335068 -0.026099 2.136800 0.100008 1.524551 -0.000003 12 H 4.480537 0.617552 3.107976 0.147505 1.148525 0.85658729E+01 0.85108593E+02 1.801866 1.709673 -0.921032 2.474268 0.998684 3.243078 8.983351 0.481747 1.279634 -0.712554 0.009290 -0.015123 -0.042774 0.046310 -0.004771 0.000622 0.005265 -0.003136 0.050834 -0.013932 -0.004128 0.018060 1.832881 1.513416 -0.129692 -0.158576 1.768527 0.265934 2.216699 0.000001 13 H 2.289586 4.254075 7.473585 0.112751 0.974785 0.69546294E+01 0.66465308E+02 1.668579 1.576196 -0.994902 2.406488 0.997676 3.555090 10.084461 0.478418 1.339608 -0.695186 0.009614 -0.008128 0.030697 0.033178 -0.011444 0.002936 0.003496 -0.005838 0.012722 -0.014970 0.005088 0.009882 1.701289 1.451928 -0.156616 0.128416 1.469349 -0.243187 2.182589 -0.000000 14 H 3.724835 2.171117 7.470576 0.116327 0.949831 0.67533096E+01 0.64435583E+02 1.676211 1.581046 -1.056890 2.383593 0.996081 3.625724 10.469676 0.462481 1.388045 -0.685121 -0.001384 0.011061 0.033834 0.035623 -0.008865 0.000892 0.002539 -0.013208 0.018443 -0.014313 0.005121 0.009192 1.727607 1.431767 -0.112338 -0.138203 1.554568 0.259793 2.196484 0.000000 15 H -0.943827 8.483905 15.482717 0.123804 1.076347 0.76299465E+01 0.72869296E+02 1.643968 1.546199 -0.848414 2.485200 0.999386 3.151918 8.267762 0.545811 1.175007 -0.735691 -0.008496 -0.036127 0.019705 0.042019 0.012474 0.001225 -0.005015 -0.019715 -0.002880 -0.016154 -0.001110 0.017264 1.699237 1.359995 0.163975 -0.043880 1.823585 -0.420337 1.914129 -0.000003 16 H -0.129839 12.970817 9.369059 0.130716 1.203125 0.92618926E+01 0.94135722E+02 1.877247 1.791935 -0.984876 2.429362 0.997869 3.416200 9.670051 0.463527 1.300098 -0.707497 0.016780 0.036388 -0.012124 0.041865 0.012338 -0.001013 -0.002311 -0.014703 -0.010948 -0.012545 -0.003954 0.016500 1.913079 1.657480 0.273380 -0.086018 2.255224 -0.310923 1.826534 0.000003 17 H 0.781202 12.122934 15.205917 0.141044 1.075112 0.77379652E+01 0.74644277E+02 1.691344 1.597462 -0.841926 2.505208 0.999513 3.152495 8.488938 0.513418 1.236703 -0.721637 0.021159 0.035963 0.018377 0.045594 0.010128 0.006581 0.003335 -0.014177 -0.017151 -0.012729 -0.004135 0.016864 1.733727 1.541086 0.323147 0.277914 1.840091 0.261041 1.820005 0.000001 18 H 0.948427 6.116781 7.124577 0.125898 1.127087 0.81773966E+01 0.80363891E+02 1.758214 1.648677 -1.084709 2.374710 0.997052 3.431360 9.473153 0.500003 1.246486 -0.716777 -0.012979 0.024792 0.031952 0.042474 -0.006780 0.002577 0.005812 -0.007173 0.022268 -0.012779 0.002134 0.010645 1.811190 1.591045 -0.320244 -0.314311 1.788598 0.339393 2.053928 -0.000001 19 H -1.738375 8.640829 13.310443 0.128247 1.084650 0.76767913E+01 0.73701543E+02 1.674383 1.569352 -0.832753 2.495918 0.999455 3.192627 8.498740 0.530294 1.203074 -0.728657 -0.021844 -0.028215 -0.011972 0.037637 0.012664 0.006615 -0.006186 -0.006421 0.004384 -0.017984 0.005564 0.012420 1.717138 1.574141 0.342962 0.235649 1.858579 0.255047 1.718693 -0.000003 20 H 3.793584 9.523784 4.167035 0.145203 0.976308 0.69088334E+01 0.64954555E+02 1.594165 1.514680 -0.874503 2.492502 0.999379 3.125338 8.379912 0.523158 1.245284 -0.718501 -0.009843 -0.040814 -0.006647 0.042507 0.000463 0.000205 0.004255 -0.020848 -0.022052 -0.008173 -0.006750 0.014924 1.620942 1.531427 0.129495 0.026396 2.069890 0.101345 1.261509 -0.000002 21 H -2.132660 9.558800 8.628922 0.120881 1.135108 0.85324801E+01 0.84879957E+02 1.790547 1.705255 -0.875991 2.471463 0.999119 3.404834 9.504980 0.481772 1.278011 -0.711219 -0.013937 -0.030026 -0.025725 0.041923 0.012218 0.003078 0.004443 -0.014783 -0.001043 -0.014125 -0.002079 0.016205 1.829180 1.605930 0.200186 0.217190 1.845326 0.312956 2.036283 -0.000001 22 H -2.156557 9.019751 10.885439 0.124054 1.010007 0.71926927E+01 0.68738609E+02 1.665065 1.571669 -0.820058 2.498908 0.999416 3.330206 9.189499 0.497663 1.287839 -0.708022 -0.018244 -0.030319 0.010925 0.037033 0.016015 0.001095 -0.001796 -0.006521 0.018970 -0.019656 0.006403 0.013253 1.706088 1.489285 0.292055 -0.068090 2.068376 -0.227138 1.560605 -0.000001 23 H 2.668998 13.390828 4.666478 0.090387 1.343738 0.98938997E+01 0.10113221E+03 1.909602 1.760162 -1.099544 2.330478 0.997514 3.635541 9.961777 0.510288 1.174273 -0.733628 -0.016109 0.027053 0.001933 0.031545 -0.000870 -0.000717 0.001796 -0.023284 -0.037498 -0.012666 -0.005367 0.018033 2.017295 2.571049 -0.557693 -0.070933 2.005941 0.056229 1.474896 0.000004 24 H 4.882384 14.062685 4.696564 0.127088 1.023908 0.71534809E+01 0.66571408E+02 1.527566 1.450538 -0.750959 2.532141 0.999816 2.993124 7.506253 0.596711 1.102991 -0.754769 0.006713 0.037207 0.000387 0.037810 -0.001544 -0.000603 0.001237 -0.007640 -0.055239 -0.018474 0.005091 0.013383 1.539662 1.474401 0.163871 0.027907 1.940413 0.059643 1.204173 0.000005 25 H -5.285430 14.408753 4.889121 0.130495 0.997183 0.68664468E+01 0.64045642E+02 1.575774 1.476282 -0.811495 2.508484 0.999741 3.094238 8.092716 0.551710 1.190249 -0.731332 0.019071 0.039875 0.003425 0.044333 0.003242 -0.000638 0.004196 -0.017615 -0.037840 -0.013350 -0.002903 0.016253 1.640373 1.716199 0.409498 0.082763 1.939339 0.082254 1.265582 0.000000 26 H 7.343691 14.411496 4.868060 0.127985 1.017114 0.70912769E+01 0.65825540E+02 1.518281 1.441959 -0.751351 2.532293 0.999805 2.984913 7.467637 0.600099 1.099545 -0.755625 -0.015212 0.033741 0.002563 0.037100 -0.000410 0.000163 0.003768 -0.008393 -0.053774 -0.018377 0.004751 0.013626 1.533085 1.586331 -0.268773 -0.002671 1.815628 0.061141 1.197295 0.000002 27 H 9.945291 -1.692199 22.155990 0.125212 0.959687 0.65982029E+01 0.62833077E+02 1.711998 1.578109 -1.238882 2.300878 0.994665 3.688502 10.775586 0.454427 1.415402 -0.679160 -0.016903 -0.018382 0.030946 0.039766 0.005998 0.000992 -0.002260 -0.004698 0.018097 -0.009738 0.002930 0.006807 1.812750 1.451714 0.257237 -0.252410 1.941537 -0.429626 2.044999 0.000001 28 H -1.033469 3.512023 18.169476 0.143489 1.115259 0.81607380E+01 0.79626641E+02 1.722387 1.633164 -0.881805 2.487642 0.999251 3.163666 8.515346 0.512172 1.225636 -0.724622 0.013371 0.010772 -0.039947 0.043481 0.003020 -0.003254 -0.001251 -0.001234 0.042537 -0.010302 -0.004485 0.014786 1.748192 1.529549 0.200226 -0.243287 1.596207 -0.208708 2.118820 -0.000004 29 H 5.237814 8.435773 19.427109 0.125131 1.260999 0.97565911E+01 0.10007125E+03 1.903145 1.811609 -1.070925 2.382269 0.997154 3.465033 9.728382 0.473405 1.261427 -0.715642 -0.016026 -0.033177 -0.006111 0.037348 0.001212 -0.000745 0.000856 -0.020290 -0.019645 -0.007576 -0.005948 0.013524 1.925869 2.073116 0.341998 0.026644 2.164624 0.101996 1.539868 -0.000003 30 H 10.454577 -1.342108 18.151424 0.145008 1.153289 0.86054901E+01 0.85551454E+02 1.801673 1.709480 -0.912608 2.476117 0.998893 3.252422 8.994831 0.483805 1.273455 -0.713829 -0.009136 -0.014805 -0.043750 0.047082 0.004827 -0.000627 0.005633 -0.004535 0.051003 -0.014261 -0.004042 0.018302 1.832663 1.513228 0.129661 0.158566 1.768257 0.265928 2.216505 0.000001 31 H 12.645585 2.294416 22.517033 0.112652 0.977011 0.69756688E+01 0.66729640E+02 1.672297 1.579476 -0.995974 2.406010 0.997576 3.561702 10.114392 0.477421 1.341131 -0.694855 -0.008963 -0.008147 0.030685 0.032989 0.011334 -0.003674 0.003441 -0.005936 0.013049 -0.015177 0.005581 0.009596 1.705136 1.454787 0.157132 -0.128904 1.472309 -0.244137 2.188314 -0.000000 32 H 11.210307 0.211457 22.514024 0.118082 0.945024 0.67099534E+01 0.63900080E+02 1.668626 1.574521 -1.041383 2.390183 0.996276 3.610694 10.406334 0.464211 1.385506 -0.685637 0.000806 0.011056 0.033179 0.034981 0.009279 -0.000567 0.002559 -0.012320 0.018940 -0.014436 0.005096 0.009340 1.719500 1.426167 0.111549 0.137142 1.548024 0.257596 2.184308 0.000000 33 H 0.943970 10.443565 0.439269 0.123248 1.071293 0.75863619E+01 0.72333627E+02 1.637293 1.540642 -0.838659 2.489362 0.999454 3.145785 8.239019 0.547518 1.173278 -0.736122 0.008634 -0.036904 0.019899 0.042806 -0.012259 -0.000373 -0.004640 -0.018985 -0.002922 -0.015423 -0.001473 0.016896 1.691924 1.355383 -0.162694 0.043350 1.815122 -0.416787 1.905268 -0.000003 34 H 0.130032 11.011158 24.412507 0.129638 1.203143 0.92578983E+01 0.94032860E+02 1.872066 1.787355 -0.975421 2.432468 0.998038 3.418488 9.655833 0.466013 1.294018 -0.708719 -0.016889 0.036932 -0.012253 0.042419 -0.012508 0.000719 -0.002443 -0.014946 -0.011230 -0.012737 -0.004005 0.016743 1.907649 1.653396 -0.272094 0.085546 2.248147 -0.309255 1.821404 0.000003 35 H -0.781010 14.082593 0.162469 0.142705 1.064887 0.76481054E+01 0.73562488E+02 1.680869 1.588430 -0.839308 2.507480 0.999553 3.136943 8.434811 0.514743 1.237125 -0.721574 -0.020942 0.035657 0.018292 0.045217 -0.009937 -0.006725 0.003068 -0.013916 -0.016442 -0.012792 -0.003685 0.016476 1.722630 1.532074 -0.319507 -0.274770 1.827799 0.257933 1.808017 0.000001 36 H -0.948331 4.157122 22.168025 0.125349 1.132797 0.82281530E+01 0.80993562E+02 1.764495 1.654018 -1.096438 2.368753 0.996840 3.440380 9.507913 0.499055 1.246836 -0.716677 0.012718 0.025256 0.031757 0.042522 0.006876 -0.002864 0.005879 -0.007089 0.022768 -0.013053 0.002281 0.010772 1.817909 1.596371 0.322302 0.316383 1.795239 0.341751 2.062118 -0.000001 37 H 1.738516 6.681169 28.353891 0.127869 1.090476 0.77260915E+01 0.74308185E+02 1.682052 1.575668 -0.837717 2.493816 0.999381 3.198960 8.528695 0.528480 1.205039 -0.728218 0.022144 -0.027847 -0.012010 0.037551 -0.012525 -0.006702 -0.006061 -0.007175 0.004736 -0.017967 0.005643 0.012324 1.725342 1.581253 -0.346303 -0.237906 1.868210 0.257735 1.726562 -0.000003 38 H -3.793447 7.564124 19.210483 0.145676 0.971446 0.68669057E+01 0.64460810E+02 1.589059 1.510300 -0.867789 2.495541 0.999435 3.116353 8.348791 0.523811 1.245651 -0.718464 0.009696 -0.040968 -0.006688 0.042627 -0.000402 -0.000233 0.004162 -0.020094 -0.021063 -0.007849 -0.006528 0.014377 1.615569 1.526844 -0.128626 -0.026240 2.061535 0.100686 1.258327 -0.000002 39 H 2.132805 7.599141 23.672370 0.120453 1.139820 0.85803019E+01 0.85517144E+02 1.799609 1.713312 -0.891605 2.465290 0.998936 3.412619 9.551075 0.479020 1.282927 -0.710187 0.013444 -0.030112 -0.025610 0.041754 -0.012383 -0.003455 0.004400 -0.014873 -0.000325 -0.014443 -0.001916 0.016359 1.838666 1.613358 -0.201963 -0.219156 1.854843 0.315820 2.047797 -0.000001 40 H 2.156699 7.060092 25.928887 0.122829 1.015564 0.72442924E+01 0.69383184E+02 1.673876 1.579412 -0.828955 2.494409 0.999307 3.343497 9.248280 0.495247 1.291297 -0.707266 0.018523 -0.030103 0.010997 0.037017 -0.016025 -0.001614 -0.002122 -0.007144 0.018042 -0.019685 0.006217 0.013469 1.715358 1.496546 -0.294719 0.068716 2.081066 -0.229195 1.568462 -0.000001 41 H -2.668807 11.431169 19.709926 0.089389 1.347438 0.99243505E+01 0.10149980E+03 1.911121 1.761290 -1.094850 2.331451 0.997486 3.640862 9.972182 0.510919 1.172171 -0.734113 0.016053 0.027811 0.002058 0.032177 0.000349 0.000714 0.001817 -0.022774 -0.038673 -0.013057 -0.004889 0.017946 2.019060 2.573818 0.558879 0.071055 2.007650 0.056318 1.475712 0.000004 42 H -4.882184 12.103025 19.740012 0.127890 1.022025 0.71377629E+01 0.66388982E+02 1.525568 1.448835 -0.750756 2.532349 0.999820 2.990841 7.498621 0.597125 1.102825 -0.754794 -0.006527 0.037072 0.000282 0.037643 0.001600 -0.000118 0.001280 -0.007775 -0.055165 -0.018442 0.004996 0.013446 1.537587 1.472608 -0.163388 -0.027842 1.937234 0.059485 1.202919 0.000005 43 H 5.285634 12.449093 19.932569 0.132427 0.990029 0.68087239E+01 0.63380976E+02 1.569105 1.470794 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0.022383 0.037733 0.050456 0.042401 0.039246 0.031343 0.031048 -0.078713 -0.050013 -0.031579 0.081591 6.575156 7.257893 1.639209 2.175434 6.054843 1.394262 6.412733 -0.000003 329 O 0.542198 4.406645 27.009909 -0.510111 25.220511 0.40074889E+03 0.89201269E+04 6.709751 6.129336 0.828260 2.327982 0.999411 26.069885 65.188274 0.782747 0.351549 -1.149003 -0.010394 0.034451 0.034439 0.049809 -0.001288 -0.012536 0.049149 -0.020134 0.158204 -0.044805 -0.034657 0.079462 7.046130 4.941282 0.005599 -0.165326 7.749865 3.102327 8.447243 -0.000009 330 O 5.702243 0.924581 18.010016 -0.518919 24.010010 0.39543598E+03 0.87951773E+04 6.484026 6.101163 0.584370 2.239414 0.999067 26.474653 66.734415 0.780113 0.353005 -1.144864 -0.046870 -0.012802 -0.002029 0.048629 -0.004754 -0.015149 0.003411 0.126973 -0.092461 -0.048756 -0.032401 0.081157 6.511191 9.607611 0.608928 -0.403910 4.832264 -0.098738 5.093697 0.000010 331 O 7.722953 -0.344129 17.508467 -0.509095 25.829754 0.42373953E+03 0.95801456E+04 6.875756 6.368683 0.822009 2.329254 0.999072 26.252536 66.517116 0.754747 0.358948 -1.141148 0.016807 -0.050067 -0.013162 0.054428 -0.064395 -0.006482 0.020512 -0.055589 -0.104016 -0.054802 -0.036090 0.090892 7.133269 5.678631 -1.749571 0.471634 10.223779 0.355481 5.497396 0.000008 332 O 0.672132 4.558605 24.577384 -0.492175 25.015423 0.40965037E+03 0.91544763E+04 6.653389 6.210574 0.977843 2.388444 0.999236 25.640695 63.922324 0.776255 0.353087 -1.149506 -0.002745 0.047286 -0.036913 0.060050 0.007323 0.009051 -0.057972 -0.036510 0.137519 -0.053063 -0.030859 0.083923 6.831863 5.127914 0.056881 0.849941 7.744349 -2.226194 7.623325 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000003 The total net atomic charge of the unit cell is 0.000009 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= 676284 The rms potential error without charges in kcal/mol is= 10.34190 The rms potential error with partial charges in kcal/mol is= 1.84124 The RRMSE value at monopole order= 0.17804 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.84681 The RRMSE value at monopole order with cloud penetration is= 0.17858 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.51337 The RRMSE value at dipole order= 0.04964 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.50350 The RRMSE value at dipole order with cloud penetration= 0.04869 ****************************************************** 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.