128 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.090300 0.000000 0.000000 }, { 0.000000 13.953300 0.000000 }, { -6.545137 -1.922050 14.451301 }] Tb 3.897118 5.690633 5.362589 2.048244 Tb -2.648029 -0.636033 9.088712 2.047448 Tb 2.648045 6.340617 9.088712 2.048244 Tb 9.193192 12.667283 5.362589 2.047449 H 1.100896 7.356844 1.589643 0.117956 H -5.848733 6.436188 14.009091 0.113287 H -1.987095 7.238144 13.613126 0.112762 H 4.933735 8.242777 1.286166 0.119494 H 6.194339 6.649919 9.936715 0.136281 H -4.068456 9.427183 10.373144 0.128856 H 7.351519 8.829732 6.766099 0.129534 H -3.324925 8.038741 12.052385 0.078731 H -5.444244 11.651056 12.861658 0.119343 H 0.696404 12.571712 0.442210 0.112163 H 4.558043 11.769756 0.838175 0.113360 H -1.611404 10.765123 13.165135 0.118453 H -0.350816 12.357981 4.514586 0.137196 H 2.476688 9.580717 4.078157 0.128331 H 0.806369 10.178168 7.685202 0.129940 H 3.220216 10.969159 2.398916 0.078245 H 5.444267 4.674406 12.861658 0.117956 H 12.393896 5.595062 0.442210 0.113287 H 8.532258 4.793106 0.838175 0.112762 H 1.611428 3.788473 13.165135 0.119494 H 0.350824 5.381331 4.514586 0.136281 H 10.613619 2.604067 4.078157 0.128856 H -0.806356 3.201518 7.685202 0.129534 H 9.870088 3.992509 2.398916 0.078731 H 11.989407 0.380194 1.589643 0.119343 H 5.848759 -0.540462 14.009091 0.112163 H 1.987120 0.261494 13.613126 0.113360 H 8.156567 1.266127 1.286166 0.118453 H 6.895979 -0.326731 9.936715 0.137196 H 4.068475 2.450533 10.373144 0.128331 H 5.738794 1.853082 6.766099 0.129940 H 3.324947 1.062091 12.052385 0.078245 C 3.321012 6.961576 2.924943 0.581106 C 3.068368 7.661511 1.606985 -0.002662 C 1.806462 7.719642 1.106970 -0.096905 C -4.978228 6.391354 14.335691 -0.118658 C -3.968967 6.909230 13.610235 0.077662 C -2.692662 6.882566 14.104470 -0.152126 C 4.078938 8.230203 0.919103 -0.109275 C -4.152232 7.478332 12.237362 0.066819 C 5.661561 6.908366 7.332590 0.649328 C 6.611918 7.629330 8.217010 -0.015526 C 6.741513 7.305707 9.569652 -0.184978 C 7.655217 7.934707 10.358693 0.229068 C 8.418381 8.973413 9.829775 -0.180321 C 8.275695 9.333557 8.485804 -0.011564 C 7.406499 8.632284 7.673641 -0.121473 C 9.045404 10.493314 7.927984 0.682250 C -3.224131 12.046324 11.526358 0.578458 C -3.476772 11.346389 12.844316 -0.006079 C -4.738677 11.288258 13.344331 -0.097634 C 1.566909 12.616546 0.115610 -0.117456 C 2.576172 12.098670 0.841066 0.077065 C 3.852476 12.125334 0.346831 -0.150935 C -2.466200 10.777697 13.532198 -0.106358 C 2.392909 11.529568 2.213939 0.066167 C -0.883589 12.099534 7.118711 0.648993 C 0.066766 11.378570 6.234291 -0.017716 C 0.196359 11.702193 4.881649 -0.186158 C 1.110061 11.073193 4.092608 0.229720 C 1.873226 10.034487 4.621526 -0.179343 C 1.730543 9.674343 5.965497 -0.011845 C 0.861348 10.375616 6.777660 -0.119838 C 2.500253 8.514586 6.523317 0.683085 C 3.224151 5.069674 11.526358 0.581106 C 3.476795 4.369739 12.844316 -0.002662 C 4.738701 4.311608 13.344331 -0.096905 C 11.523391 5.639896 0.115610 -0.118658 C 10.514130 5.122020 0.841066 0.077662 C 9.237825 5.148684 0.346831 -0.152126 C 2.466225 3.801047 13.532198 -0.109275 C 10.697395 4.552918 2.213939 0.066819 C 0.883602 5.122884 7.118711 0.649328 C -0.066755 4.401920 6.234291 -0.015526 C -0.196350 4.725543 4.881649 -0.184978 C -1.110054 4.096543 4.092608 0.229068 C -1.873218 3.057837 4.621526 -0.180321 C -1.730532 2.697693 5.965497 -0.011564 C -0.861336 3.398966 6.777660 -0.121473 C -2.500241 1.537936 6.523317 0.682250 C 9.769294 -0.015074 2.924943 0.578458 C 10.021935 0.684861 1.606985 -0.006079 C 11.283840 0.742992 1.106970 -0.097634 C 4.978254 -0.585296 14.335691 -0.117456 C 3.968991 -0.067420 13.610235 0.077065 C 2.692687 -0.094084 14.104470 -0.150935 C 9.011363 1.253553 0.919103 -0.106358 C 4.152254 0.501682 12.237362 0.066167 C 7.428752 -0.068284 7.332590 0.648993 C 6.478397 0.652680 8.217010 -0.017716 C 6.348804 0.329057 9.569652 -0.186158 C 5.435102 0.958057 10.358693 0.229720 C 4.671937 1.996763 9.829775 -0.179343 C 4.814620 2.356907 8.485804 -0.011845 C 5.683815 1.655634 7.673641 -0.119838 C 4.044910 3.516664 7.927984 0.683085 N -5.315960 7.477186 11.689946 -0.275596 N 1.229182 11.530714 2.761355 -0.275341 N -1.229177 4.554064 2.761355 -0.275596 N 5.315981 0.500536 11.689946 -0.275341 O 2.365420 6.498932 3.581321 -0.636908 O 4.520084 6.873990 3.321198 -0.663222 O 4.601247 6.388842 7.829137 -0.762184 O 5.901113 6.800701 6.106831 -0.598926 O -3.226751 11.049046 8.669914 -0.616515 O 8.787524 10.810325 6.729971 -0.724381 O -4.179723 -1.444332 10.869980 -0.634058 O -2.025059 12.133910 11.130103 -0.662947 O -1.943904 12.619058 6.622164 -0.761820 O -0.644035 12.207199 8.344470 -0.598545 O 3.318396 7.958854 5.781387 -0.617550 O 2.242375 8.197575 7.721330 -0.724502 O 4.179743 5.532318 10.869980 -0.636908 O 2.025079 5.157260 11.130103 -0.663222 O 1.943916 5.642408 6.622164 -0.762184 O 0.644050 5.230549 8.344470 -0.598926 O 9.771914 0.982204 5.781387 -0.616515 O -2.242361 1.220925 7.721330 -0.724381 O 10.724886 -0.477718 3.581321 -0.634058 O 8.570222 -0.102660 3.321198 -0.662947 O 8.489067 -0.587808 7.829137 -0.761820 O 7.189198 -0.175949 6.106831 -0.598545 O 3.226767 4.072396 8.669914 -0.617550 O 4.302788 3.833675 6.729971 -0.724502 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 Tb 3.897118 5.690633 5.362589 2.048244 103.812184 0.22788249E+04 0.72279422E+05 14.655981 12.831998 2.353496 2.479303 0.999859 73.856846 169.554247 0.712678 0.270962 -1.328908 0.000347 -0.013778 0.006341 0.015171 -0.052558 -0.055066 0.152153 -0.065713 -0.250895 -0.178275 -0.017793 0.196068 17.107831 14.460626 -1.603704 3.941512 16.775931 -4.712713 20.086937 -0.000006 2 Tb -2.648029 -0.636033 9.088712 2.047448 104.020855 0.22844408E+04 0.72504943E+05 14.679148 12.851010 2.354075 2.479308 0.999864 73.893247 169.714677 0.711857 0.271098 -1.328691 0.002962 0.014403 -0.006039 0.015896 0.051960 0.055874 0.152233 -0.066033 -0.250641 -0.178487 -0.017662 0.196149 17.136952 14.483819 1.606524 -3.949512 16.802908 -4.721938 20.124128 -0.000006 3 Tb 2.648045 6.340617 9.088712 2.048244 103.812180 0.22788248E+04 0.72279418E+05 14.655980 12.831997 2.353496 2.479303 0.999859 73.856846 169.554245 0.712678 0.270962 -1.328908 -0.000347 0.013778 -0.006341 0.015171 -0.052558 -0.055066 0.152153 -0.065713 -0.250895 -0.178275 -0.017793 0.196068 17.107831 14.460626 -1.603704 3.941512 16.775930 -4.712713 20.086936 -0.000006 4 Tb 9.193192 12.667283 5.362589 2.047449 104.020809 0.22844395E+04 0.72504894E+05 14.679143 12.851005 2.354075 2.479308 0.999864 73.893242 169.714648 0.711857 0.271098 -1.328691 -0.002962 -0.014403 0.006039 0.015896 0.051960 0.055874 0.152233 -0.066033 -0.250641 -0.178487 -0.017662 0.196149 17.136945 14.483814 1.606523 -3.949510 16.802902 -4.721936 20.124120 -0.000006 5 H 1.100896 7.356844 1.589643 0.117956 1.143660 0.83402811E+01 0.82392121E+02 1.781857 1.671132 -1.001382 2.408971 0.997834 3.434840 9.515876 0.493775 1.255660 -0.715271 -0.030116 -0.013136 0.021014 0.039001 0.000308 -0.002337 -0.005219 0.022911 -0.003198 -0.013189 0.000728 0.012461 1.820204 1.979898 0.378573 -0.290541 1.650646 -0.278098 1.830068 -0.000003 6 H -5.848733 6.436188 14.009091 0.113287 1.257919 0.94597585E+01 0.96280889E+02 1.880911 1.766246 -1.199671 2.308197 0.995873 3.585896 10.029200 0.486623 1.236669 -0.719192 -0.033430 0.002530 -0.007589 0.034374 0.003043 -0.004771 -0.002271 0.021358 -0.029225 -0.011186 -0.005744 0.016931 1.911035 2.368709 0.110487 0.394498 1.554382 -0.079692 1.810013 -0.000005 7 H -1.987095 7.238144 13.613126 0.112762 1.155488 0.84506114E+01 0.82715101E+02 1.712105 1.620609 -0.878092 2.459196 0.999015 3.280717 8.684664 0.536920 1.165466 -0.737902 0.031940 0.011629 -0.017000 0.038005 0.006185 -0.000028 -0.007656 0.029094 -0.000472 -0.018761 0.002707 0.016053 1.741369 1.951513 0.173848 -0.306965 1.535715 -0.211985 1.736877 0.000000 8 H 4.933735 8.242777 1.286166 0.119494 1.141869 0.82372610E+01 0.79998442E+02 1.692134 1.594017 -0.906640 2.451118 0.998974 3.215951 8.440421 0.545222 1.156736 -0.740349 0.036207 0.000071 0.016568 0.039818 0.007170 0.002122 -0.006378 0.026877 -0.002653 -0.017494 0.001804 0.015691 1.732814 2.174903 -0.053132 0.308140 1.396151 -0.081383 1.627390 0.000000 9 H 6.194339 6.649919 9.936715 0.136281 1.117617 0.80045618E+01 0.79566858E+02 1.858038 1.711596 -1.395337 2.235227 0.992936 3.719494 10.907561 0.448968 1.372450 -0.688120 -0.020445 -0.030331 0.014791 0.039455 0.008289 -0.001523 -0.000523 -0.015756 -0.004561 -0.010829 -0.001451 0.012280 1.937629 2.005199 0.619903 -0.120510 2.059975 -0.260423 1.747714 -0.000003 10 H -4.068456 9.427183 10.373144 0.128856 1.049098 0.77467680E+01 0.76120618E+02 1.754991 1.664020 -1.313775 2.267072 0.993827 3.667570 10.576723 0.465047 1.340380 -0.694528 0.022757 0.020961 0.018657 0.036129 0.006686 0.003826 0.003847 0.005377 -0.002080 -0.007104 -0.003072 0.010176 1.797057 1.670603 0.338450 0.323056 1.789201 0.164218 1.931368 -0.000001 11 H 7.351519 8.829732 6.766099 0.129534 1.123862 0.84374414E+01 0.83253459E+02 1.731256 1.657302 -1.140803 2.348644 0.996784 3.387502 9.255080 0.508500 1.220741 -0.723275 -0.001401 0.006535 -0.040558 0.041105 0.000684 0.003807 -0.001819 0.007652 0.039459 -0.010671 -0.003454 0.014125 1.748782 1.512214 0.157553 0.083163 1.583528 -0.153863 2.150604 0.000000 12 H -3.324925 8.038741 12.052385 0.078731 1.663279 0.14335830E+02 0.16058830E+03 2.192583 2.111531 -1.394960 2.182456 0.994744 4.083035 11.668614 0.468826 1.166281 -0.735719 0.032772 0.027748 0.009660 0.044015 0.006717 0.003598 -0.005761 0.010928 -0.011095 -0.012189 0.001630 0.010559 2.213591 2.323984 0.381143 -0.005950 2.140641 -0.279275 2.176148 -0.000001 13 H -5.444244 11.651056 12.861658 0.119343 1.138835 0.82966019E+01 0.81848975E+02 1.776460 1.666431 -0.993126 2.413083 0.997884 3.426658 9.485179 0.494638 1.255179 -0.715375 -0.029376 0.013340 -0.020734 0.038352 -0.000495 0.002383 -0.004964 0.023411 -0.002109 -0.013315 0.000743 0.012572 1.814536 1.973567 -0.376719 0.289198 1.645801 -0.276668 1.824240 -0.000003 14 H 0.696404 12.571712 0.442210 0.112163 1.255569 0.94322837E+01 0.95867291E+02 1.872697 1.759068 -1.120596 2.342173 0.996619 3.582778 9.991620 0.489861 1.230211 -0.720616 -0.033980 -0.001750 0.007463 0.034834 -0.002201 0.004440 -0.002436 0.021170 -0.029371 -0.011314 -0.005224 0.016539 1.902504 2.357056 -0.109611 -0.391747 1.548383 -0.079120 1.802071 -0.000005 15 H 4.558043 11.769756 0.838175 0.113360 1.157494 0.84695060E+01 0.82957914E+02 1.715187 1.623283 -0.887061 2.455970 0.998962 3.282289 8.695819 0.535975 1.166707 -0.737603 0.031802 -0.011798 0.016321 0.037642 -0.006256 0.000226 -0.007217 0.028855 0.000663 -0.018483 0.002665 0.015818 1.744559 1.955429 -0.174519 0.308129 1.538231 -0.212687 1.740018 0.000000 16 H -1.611404 10.765123 13.165135 0.118453 1.146241 0.82744621E+01 0.80430519E+02 1.694201 1.595817 -0.900367 2.452940 0.999000 3.223262 8.456536 0.545968 1.154138 -0.740948 0.036360 -0.000124 -0.016562 0.039954 -0.007252 -0.002121 -0.006126 0.027225 -0.002427 -0.017516 0.001666 0.015850 1.734961 2.178078 0.053250 -0.308885 1.397543 -0.081530 1.629261 0.000000 17 H -0.350816 12.357981 4.514586 0.137196 1.114326 0.79756274E+01 0.79188923E+02 1.852461 1.707033 -1.386399 2.238666 0.993114 3.712035 10.871150 0.450253 1.370094 -0.688577 -0.019826 0.029609 -0.014793 0.038582 -0.008723 0.001829 -0.000607 -0.015799 -0.006029 -0.010992 -0.001895 0.012887 1.931509 1.998648 -0.616551 0.119804 2.053115 -0.259036 1.742765 -0.000003 18 H 2.476688 9.580717 4.078157 0.128331 1.051044 0.77679461E+01 0.76421556E+02 1.761264 1.669511 -1.318279 2.265527 0.993702 3.676001 10.625968 0.462693 1.345562 -0.693488 0.023091 -0.020927 -0.018620 0.036302 -0.007104 -0.003912 0.003896 0.005536 -0.001126 -0.007626 -0.002902 0.010528 1.803697 1.676502 -0.340581 -0.325063 1.795781 0.165379 1.938808 -0.000001 19 H 0.806369 10.178168 7.685202 0.129940 1.126277 0.84618858E+01 0.83582497E+02 1.736493 1.661889 -1.154337 2.343132 0.996597 3.390037 9.276819 0.506629 1.223962 -0.722562 -0.001580 -0.006117 0.040439 0.040929 -0.000603 -0.003768 -0.002011 0.007696 0.038570 -0.010565 -0.003300 0.013865 1.754167 1.516107 -0.158276 -0.083583 1.587831 -0.154851 2.158561 0.000000 20 H 3.220216 10.969159 2.398916 0.078245 1.659525 0.14292702E+02 0.15995397E+03 2.187273 2.106741 -1.382437 2.187043 0.994704 4.079824 11.646636 0.469987 1.164499 -0.736142 0.032899 -0.027468 -0.009981 0.044005 -0.007091 -0.003374 -0.005987 0.010907 -0.011446 -0.012477 0.001612 0.010866 2.208116 2.318086 -0.379523 0.005839 2.135463 -0.278216 2.170801 -0.000001 21 H 5.444267 4.674406 12.861658 0.117956 1.143661 0.83402854E+01 0.82392170E+02 1.781857 1.671132 -1.001383 2.408971 0.997834 3.434841 9.515878 0.493775 1.255659 -0.715271 0.030116 0.013136 -0.021014 0.039001 0.000308 -0.002337 -0.005219 0.022911 -0.003198 -0.013189 0.000728 0.012461 1.820204 1.979898 0.378573 -0.290541 1.650646 -0.278098 1.830068 -0.000003 22 H 12.393896 5.595062 0.442210 0.113287 1.257920 0.94597628E+01 0.96280942E+02 1.880911 1.766246 -1.199672 2.308197 0.995873 3.585897 10.029203 0.486623 1.236669 -0.719192 0.033430 -0.002530 0.007589 0.034374 0.003043 -0.004771 -0.002271 0.021358 -0.029225 -0.011186 -0.005744 0.016931 1.911035 2.368710 0.110487 0.394498 1.554382 -0.079692 1.810014 -0.000005 23 H 8.532258 4.793106 0.838175 0.112762 1.155488 0.84506103E+01 0.82715083E+02 1.712104 1.620609 -0.878092 2.459196 0.999015 3.280717 8.684662 0.536921 1.165465 -0.737902 -0.031940 -0.011629 0.017000 0.038005 0.006185 -0.000028 -0.007656 0.029094 -0.000472 -0.018761 0.002707 0.016053 1.741368 1.951512 0.173848 -0.306964 1.535715 -0.211985 1.736877 0.000000 24 H 1.611428 3.788473 13.165135 0.119494 1.141869 0.82372583E+01 0.79998414E+02 1.692135 1.594017 -0.906640 2.451118 0.998974 3.215950 8.440420 0.545221 1.156737 -0.740349 -0.036207 -0.000071 -0.016568 0.039818 0.007170 0.002122 -0.006378 0.026877 -0.002653 -0.017494 0.001804 0.015691 1.732815 2.174903 -0.053132 0.308140 1.396151 -0.081383 1.627390 0.000000 25 H 0.350824 5.381331 4.514586 0.136281 1.117617 0.80045611E+01 0.79566852E+02 1.858038 1.711597 -1.395337 2.235227 0.992936 3.719494 10.907562 0.448967 1.372450 -0.688119 0.020445 0.030331 -0.014791 0.039455 0.008289 -0.001523 -0.000523 -0.015756 -0.004561 -0.010829 -0.001451 0.012280 1.937630 2.005199 0.619903 -0.120510 2.059976 -0.260423 1.747714 -0.000003 26 H 10.613619 2.604067 4.078157 0.128856 1.049098 0.77467643E+01 0.76120575E+02 1.754991 1.664020 -1.313774 2.267072 0.993827 3.667569 10.576721 0.465046 1.340380 -0.694528 -0.022757 -0.020961 -0.018657 0.036129 0.006686 0.003826 0.003847 0.005377 -0.002080 -0.007104 -0.003072 0.010176 1.797057 1.670603 0.338450 0.323056 1.789201 0.164218 1.931368 -0.000001 27 H -0.806356 3.201518 7.685202 0.129534 1.123862 0.84374415E+01 0.83253462E+02 1.731257 1.657302 -1.140804 2.348644 0.996784 3.387502 9.255081 0.508500 1.220741 -0.723275 0.001401 -0.006535 0.040558 0.041105 0.000684 0.003807 -0.001819 0.007652 0.039459 -0.010671 -0.003454 0.014125 1.748782 1.512215 0.157553 0.083163 1.583528 -0.153863 2.150604 0.000000 28 H 9.870088 3.992509 2.398916 0.078731 1.663278 0.14335828E+02 0.16058827E+03 2.192583 2.111531 -1.394960 2.182456 0.994744 4.083034 11.668612 0.468826 1.166281 -0.735719 -0.032772 -0.027748 -0.009660 0.044015 0.006717 0.003598 -0.005761 0.010928 -0.011095 -0.012189 0.001630 0.010559 2.213591 2.323984 0.381143 -0.005950 2.140641 -0.279275 2.176149 -0.000001 29 H 11.989407 0.380194 1.589643 0.119343 1.138836 0.82966031E+01 0.81848992E+02 1.776460 1.666432 -0.993126 2.413083 0.997884 3.426658 9.485180 0.494638 1.255180 -0.715375 0.029376 -0.013340 0.020734 0.038352 -0.000495 0.002383 -0.004964 0.023411 -0.002109 -0.013315 0.000743 0.012572 1.814536 1.973568 -0.376719 0.289198 1.645801 -0.276669 1.824240 -0.000003 30 H 5.848759 -0.540462 14.009091 0.112163 1.255569 0.94322837E+01 0.95867291E+02 1.872697 1.759068 -1.120596 2.342173 0.996619 3.582778 9.991620 0.489861 1.230211 -0.720616 0.033980 0.001750 -0.007463 0.034834 -0.002201 0.004440 -0.002436 0.021170 -0.029371 -0.011314 -0.005225 0.016539 1.902504 2.357056 -0.109611 -0.391747 1.548383 -0.079120 1.802071 -0.000005 31 H 1.987120 0.261494 13.613126 0.113360 1.157494 0.84695060E+01 0.82957914E+02 1.715187 1.623283 -0.887061 2.455970 0.998962 3.282289 8.695819 0.535975 1.166707 -0.737603 -0.031802 0.011798 -0.016321 0.037642 -0.006256 0.000226 -0.007217 0.028855 0.000663 -0.018483 0.002665 0.015818 1.744559 1.955429 -0.174519 0.308129 1.538231 -0.212687 1.740018 0.000000 32 H 8.156567 1.266127 1.286166 0.118453 1.146240 0.82744603E+01 0.80430495E+02 1.694200 1.595817 -0.900367 2.452940 0.999000 3.223262 8.456535 0.545968 1.154138 -0.740948 -0.036360 0.000124 0.016562 0.039954 -0.007252 -0.002121 -0.006126 0.027225 -0.002427 -0.017516 0.001666 0.015850 1.734960 2.178078 0.053250 -0.308885 1.397543 -0.081530 1.629261 0.000000 33 H 6.895979 -0.326731 9.936715 0.137196 1.114326 0.79756294E+01 0.79188945E+02 1.852461 1.707033 -1.386399 2.238666 0.993114 3.712035 10.871149 0.450253 1.370094 -0.688577 0.019826 -0.029609 0.014793 0.038582 -0.008723 0.001829 -0.000607 -0.015799 -0.006029 -0.010992 -0.001895 0.012887 1.931509 1.998648 -0.616551 0.119804 2.053115 -0.259036 1.742765 -0.000003 34 H 4.068475 2.450533 10.373144 0.128331 1.051044 0.77679461E+01 0.76421556E+02 1.761264 1.669511 -1.318279 2.265527 0.993702 3.676001 10.625968 0.462693 1.345562 -0.693488 -0.023091 0.020927 0.018620 0.036302 -0.007104 -0.003912 0.003896 0.005536 -0.001126 -0.007626 -0.002902 0.010528 1.803697 1.676502 -0.340580 -0.325063 1.795781 0.165379 1.938808 -0.000001 35 H 5.738794 1.853082 6.766099 0.129940 1.126277 0.84618857E+01 0.83582494E+02 1.736492 1.661889 -1.154337 2.343132 0.996597 3.390037 9.276818 0.506629 1.223962 -0.722562 0.001580 0.006117 -0.040439 0.040929 -0.000603 -0.003768 -0.002011 0.007696 0.038570 -0.010565 -0.003300 0.013865 1.754166 1.516107 -0.158276 -0.083583 1.587831 -0.154851 2.158561 0.000000 36 H 3.324947 1.062091 12.052385 0.078245 1.659525 0.14292706E+02 0.15995401E+03 2.187272 2.106740 -1.382438 2.187043 0.994704 4.079825 11.646636 0.469988 1.164498 -0.736142 -0.032899 0.027468 0.009981 0.044005 -0.007091 -0.003374 -0.005987 0.010907 -0.011446 -0.012477 0.001612 0.010866 2.208116 2.318085 -0.379522 0.005839 2.135462 -0.278216 2.170800 -0.000001 37 C 3.321012 6.961576 2.924943 0.581106 24.869462 0.26722744E+03 0.56305561E+04 7.901936 5.808065 -0.151407 1.992663 0.999433 23.094273 65.388750 0.614077 0.473384 -1.018228 0.005344 -0.001880 0.042679 0.043053 0.009540 -0.019061 0.103968 -0.049351 -0.126502 -0.115101 0.000367 0.114735 9.553969 8.426132 -0.105697 1.020403 6.742219 -4.313386 13.493556 0.000000 38 C 3.068368 7.661511 1.606985 -0.002662 34.633192 0.40357055E+03 0.92601623E+04 9.263950 6.699345 0.061184 2.038987 0.999337 26.480004 73.820856 0.640074 0.417039 -1.069880 -0.004599 0.012194 -0.034945 0.037296 -0.002945 -0.000250 0.009094 0.011321 -0.008230 -0.012847 0.004111 0.008736 11.396140 9.756337 0.135474 1.630482 7.833506 -5.559845 16.598576 -0.000001 39 C 1.806462 7.719642 1.106970 -0.096905 31.190803 0.39976274E+03 0.92309012E+04 8.670778 6.712060 0.158114 2.033481 0.999770 28.627609 82.364184 0.627659 0.422611 -1.057114 0.012910 0.010269 -0.013431 0.021272 0.001743 -0.022917 0.008870 -0.007794 -0.013487 -0.027786 0.006265 0.021521 9.911468 9.446474 0.438932 1.975885 6.811161 -3.814840 13.476769 -0.000006 40 C -4.978228 6.391354 14.335691 -0.118658 32.011019 0.40769792E+03 0.94875480E+04 8.891351 6.827814 0.018864 1.988273 0.999558 29.188607 85.094766 0.613811 0.428801 -1.050276 0.011719 -0.004502 0.019276 0.023004 -0.006023 0.000882 0.020137 -0.004803 -0.057880 -0.029465 0.005995 0.023470 10.229612 9.146955 0.969412 0.777623 7.219344 -4.354515 14.322536 -0.000007 41 C -3.968967 6.909230 13.610235 0.077662 34.978564 0.40328233E+03 0.92945828E+04 9.502887 6.800356 -0.246367 1.935087 0.999385 26.599355 75.443719 0.618016 0.430017 -1.056838 -0.008196 -0.003170 0.005551 0.010394 -0.007185 0.008223 -0.010032 -0.022340 0.035961 -0.020223 -0.001960 0.022182 11.999348 10.006123 0.087930 2.443210 7.658419 -5.450848 18.333501 -0.000001 42 C -2.692662 6.882566 14.104470 -0.152126 32.963441 0.43728801E+03 0.10307673E+05 8.942122 6.991636 0.089890 1.993563 0.999748 29.828828 86.195474 0.619857 0.419200 -1.061187 0.007425 -0.018559 0.027334 0.033864 0.016340 -0.020778 -0.000226 0.027515 -0.029570 -0.025189 -0.009429 0.034618 10.231228 10.235620 -0.270443 2.069954 6.866104 -3.674580 13.591960 0.000000 43 C 4.078938 8.230203 0.919103 -0.109275 32.200989 0.41334133E+03 0.96131943E+04 8.840151 6.827934 0.073469 1.997385 0.999737 29.073991 83.628086 0.622653 0.422962 -1.058136 -0.018346 0.000341 -0.021627 0.028362 -0.005963 0.016818 0.002807 0.028773 -0.032510 -0.020492 -0.007258 0.027750 10.127245 9.511686 0.393642 0.514470 7.129117 -4.247988 13.740932 -0.000000 44 C -4.152232 7.478332 12.237362 0.066819 32.645456 0.36078710E+03 0.80885354E+04 8.930093 6.312477 0.084849 2.031869 0.999055 26.795062 75.005379 0.659640 0.414171 -1.066589 -0.014539 -0.017625 -0.006355 0.023715 -0.042749 -0.024286 0.046950 -0.105647 -0.009935 -0.067482 -0.029543 0.097024 11.487141 9.244281 -0.411622 5.481903 6.930966 -4.048008 18.286178 -0.000001 45 C 5.661561 6.908366 7.332590 0.649328 23.690784 0.24352203E+03 0.50269424E+04 7.753241 5.602999 -0.184008 2.003781 0.999308 22.074692 62.416461 0.613771 0.483431 -1.010145 -0.042441 -0.036642 -0.027130 0.062289 -0.074124 -0.014256 -0.076005 -0.119190 -0.159539 -0.114780 -0.027852 0.142632 9.678472 11.741998 4.576056 2.853046 7.453770 2.077644 9.839649 -0.000001 46 C 6.611918 7.629330 8.217010 -0.015526 39.933201 0.42218887E+03 0.97625680E+04 10.071453 6.763906 0.097281 2.040921 0.999306 26.694606 73.847808 0.651822 0.406368 -1.080657 0.035119 0.013265 0.032722 0.049800 -0.000981 -0.011373 -0.009690 -0.000639 0.017477 -0.014773 -0.001893 0.016665 13.331190 14.160196 7.283662 4.985886 12.000224 1.368456 13.833149 -0.000002 47 C 6.741513 7.305707 9.569652 -0.184978 39.688060 0.46479017E+03 0.11181365E+05 10.321496 7.322376 -0.193246 1.907971 0.998612 30.700358 91.132628 0.588559 0.432592 -1.047502 0.004286 -0.012028 -0.026742 0.029635 -0.025558 -0.031066 -0.003533 -0.047075 -0.092694 -0.056006 0.004587 0.051420 12.746053 12.162299 4.664964 5.520034 9.582187 0.502809 16.493671 -0.000007 48 C 7.655217 7.934707 10.358693 0.229068 35.637939 0.34995901E+03 0.77947622E+04 9.594609 6.348320 -0.155648 1.972876 0.999158 25.062243 70.176773 0.636779 0.431849 -1.054348 -0.001587 -0.013576 0.047564 0.049489 -0.008859 -0.003523 0.009420 -0.005935 0.043738 -0.016896 -0.003117 0.020013 12.520828 9.775796 3.010386 4.875379 9.696391 -2.303365 18.090296 -0.000002 49 C 8.418381 8.973413 9.829775 -0.180321 36.184138 0.46905053E+03 0.11271269E+05 9.624210 7.308192 -0.043081 1.955554 0.999311 30.359189 89.075652 0.596927 0.427004 -1.054489 0.000330 0.020465 -0.020802 0.029183 -0.031736 0.000143 0.033357 0.019993 -0.061992 -0.050837 0.000887 0.049950 11.309161 7.759555 3.761030 0.403601 11.762349 -3.947368 14.405580 -0.000003 50 C 8.275695 9.333557 8.485804 -0.011564 38.259184 0.41455215E+03 0.95283494E+04 9.744370 6.675906 0.122266 2.050379 0.999254 26.469149 72.654797 0.660990 0.403155 -1.084392 -0.028577 -0.036628 0.026941 0.053703 -0.011293 0.009369 0.007011 0.010848 0.044223 -0.023104 0.004034 0.019070 12.615291 10.476498 7.020549 0.124522 15.212120 -3.156587 12.157255 -0.000003 51 C 7.406499 8.632284 7.673641 -0.121473 35.406693 0.42949565E+03 0.10093382E+05 9.473754 6.985449 -0.081528 1.944677 0.999503 29.539463 85.639551 0.611740 0.426051 -1.055346 0.005225 -0.005841 0.013878 0.015938 -0.041447 -0.007453 0.000106 -0.001520 0.034007 -0.047591 0.010693 0.036898 11.483362 11.824123 7.228434 1.554022 12.964028 0.014892 9.661934 -0.000002 52 C 9.045404 10.493314 7.927984 0.682250 21.294505 0.22832830E+03 0.46380665E+04 7.232633 5.444077 -0.192545 2.014037 0.999078 21.398826 60.023386 0.619454 0.486766 -1.008396 0.033234 0.053234 -0.038904 0.073836 -0.092740 -0.026236 0.045494 0.068842 -0.076866 -0.094714 -0.032065 0.126779 8.684920 7.317648 4.068516 -0.226347 10.581339 -2.340712 8.155773 -0.000002 53 C -3.224131 12.046324 11.526358 0.578458 24.919044 0.26781984E+03 0.56461138E+04 7.911103 5.813726 -0.154266 1.991561 0.999463 23.123775 65.488258 0.613905 0.473258 -1.018304 0.007353 0.000958 -0.041990 0.042640 -0.007123 0.017996 0.105136 -0.050509 -0.123231 -0.114655 -0.001598 0.116253 9.566200 8.434083 0.105940 -1.021594 6.750634 -4.321117 13.513883 -0.000000 54 C -3.476772 11.346389 12.844316 -0.006079 34.708906 0.40458901E+03 0.92890221E+04 9.273827 6.705500 0.064850 2.039868 0.999291 26.520374 73.945872 0.640134 0.416754 -1.070104 -0.005371 -0.010769 0.033977 0.036045 0.004230 -0.000293 0.010309 0.011676 -0.003507 -0.014304 0.004722 0.009582 11.409714 9.763328 -0.134687 -1.632674 7.843368 -5.569356 16.622447 -0.000001 55 C -4.738677 11.288258 13.344331 -0.097634 31.187620 0.39976284E+03 0.92306657E+04 8.670315 6.712622 0.155508 2.032563 0.999782 28.622022 82.340105 0.627570 0.422681 -1.057097 0.014024 -0.011343 0.012873 0.022160 -0.000685 0.020129 0.008502 -0.007565 -0.018323 -0.025218 0.006032 0.019186 9.910697 9.444073 -0.437268 -1.977352 6.811273 -3.814349 13.476746 -0.000006 56 C 1.566909 12.616546 0.115610 -0.117456 31.983214 0.40725318E+03 0.94748305E+04 8.890563 6.828400 0.011048 1.986334 0.999516 29.164344 85.019785 0.613189 0.429343 -1.049920 0.011016 0.005043 -0.018831 0.022392 0.008898 -0.002760 0.019891 -0.004969 -0.058377 -0.030153 0.005551 0.024602 10.228717 9.141180 -0.968286 -0.776509 7.220355 -4.355473 14.324616 -0.000007 57 C 2.576172 12.098670 0.841066 0.077065 35.019372 0.40384792E+03 0.93108257E+04 9.509186 6.804463 -0.244351 1.935316 0.999407 26.619146 75.511424 0.617923 0.429933 -1.056896 -0.009559 0.002699 -0.005025 0.011132 0.007706 -0.007558 -0.010770 -0.021220 0.040466 -0.020391 -0.002831 0.023222 12.008611 10.011152 -0.085368 -2.449854 7.663405 -5.455219 18.351276 -0.000001 58 C 3.852476 12.125334 0.346831 -0.150935 32.896695 0.43619182E+03 0.10274788E+05 8.927795 6.980774 0.094970 1.995418 0.999738 29.792098 86.043532 0.620654 0.418949 -1.061407 0.005137 0.018138 -0.027452 0.033302 -0.014553 0.020790 -0.000900 0.028541 -0.027781 -0.023670 -0.010360 0.034030 10.214557 10.219761 0.268434 -2.063616 6.855423 -3.668455 13.568487 0.000000 59 C -2.466200 10.777697 13.532198 -0.106358 32.131298 0.41219659E+03 0.95801395E+04 8.829490 6.820117 0.071768 1.997537 0.999709 29.032778 83.487588 0.622771 0.423166 -1.057984 -0.018753 0.000804 0.018924 0.026654 0.005220 -0.016302 0.002879 0.031907 -0.030197 -0.019665 -0.008654 0.028319 10.114902 9.501068 -0.393286 -0.514300 7.120628 -4.242283 13.723009 -0.000000 60 C 2.392909 11.529568 2.213939 0.066167 32.652332 0.36084650E+03 0.80903040E+04 8.933499 6.314572 0.083605 2.031484 0.999042 26.794661 75.009427 0.659276 0.414378 -1.066442 -0.013233 0.017086 0.006496 0.022566 0.041372 0.026276 0.046295 -0.107248 -0.010956 -0.068115 -0.028801 0.096916 11.492813 9.246788 0.414200 -5.487036 6.933365 -4.050440 18.298287 -0.000001 61 C -0.883589 12.099534 7.118711 0.648993 23.722173 0.24385208E+03 0.50355547E+04 7.759884 5.606626 -0.188345 2.002269 0.999358 22.092268 62.481153 0.613589 0.483401 -1.010141 -0.042788 0.035870 0.026644 0.061866 0.074410 0.014507 -0.075053 -0.119395 -0.157030 -0.114321 -0.027675 0.141996 9.688200 11.754912 -4.581856 -2.857829 7.460759 2.080767 9.848929 -0.000001 62 C 0.066766 11.378570 6.234291 -0.017716 40.042727 0.42339879E+03 0.97985008E+04 10.091784 6.775299 0.088898 2.038161 0.999280 26.737573 74.020108 0.650965 0.406573 -1.080416 0.033980 -0.011802 -0.033792 0.049354 0.001597 0.010898 -0.008098 -0.002510 0.020248 -0.014136 -0.001462 0.015599 13.361181 14.195472 -7.303596 -5.000762 12.026802 1.375248 13.861268 -0.000002 63 C 0.196359 11.702193 4.881649 -0.186158 39.747420 0.46554752E+03 0.11204757E+05 10.335647 7.331548 -0.197730 1.906361 0.998651 30.721875 91.233853 0.587772 0.432971 -1.047216 0.005140 0.012120 0.028169 0.031094 0.026147 0.031374 -0.003195 -0.045843 -0.098090 -0.056874 0.004365 0.052509 12.765783 12.180802 -4.669490 -5.536486 9.591795 0.508444 16.524751 -0.000007 64 C 1.110061 11.073193 4.092608 0.229720 35.616293 0.34967868E+03 0.77867692E+04 9.590477 6.345291 -0.156533 1.972669 0.999160 25.050948 70.131706 0.637020 0.431783 -1.054414 -0.001803 0.014002 -0.048909 0.050905 0.008849 0.003226 0.008889 -0.005586 0.041272 -0.016431 -0.002508 0.018939 12.516188 9.772303 -3.009489 -4.874160 9.692633 -2.301195 18.083629 -0.000002 65 C 1.873226 10.034487 4.621526 -0.179343 36.138989 0.46834209E+03 0.11250040E+05 9.614664 7.300610 -0.037192 1.957224 0.999265 30.338823 89.000466 0.597488 0.426763 -1.054634 0.001043 -0.020962 0.020396 0.029266 0.031494 -0.000630 0.033510 0.018606 -0.063875 -0.051030 0.001253 0.049777 11.297579 7.754949 -3.759496 -0.406679 11.749719 -3.936628 14.388067 -0.000003 66 C 1.730543 9.674343 5.965497 -0.011845 38.290076 0.41493818E+03 0.95395694E+04 9.750588 6.680017 0.121862 2.049886 0.999287 26.479456 72.695218 0.660629 0.403277 -1.084296 -0.028383 0.036865 -0.027672 0.054133 0.009241 -0.008364 0.007066 0.010301 0.037828 -0.020191 0.003365 0.016826 12.623556 10.483583 -7.025725 -0.126542 15.221035 -3.156592 12.166052 -0.000003 67 C 0.861348 10.375616 6.777660 -0.119838 35.298767 0.42799846E+03 0.10048203E+05 9.447248 6.967148 -0.076357 1.946733 0.999539 29.498214 85.443646 0.613424 0.425304 -1.055937 0.004338 0.006955 -0.014290 0.016474 0.039956 0.008618 -0.000377 -0.002412 0.028124 -0.045426 0.008906 0.036520 11.448753 11.784279 -7.200411 -1.548367 12.920342 0.012278 9.641638 -0.000002 68 C 2.500253 8.514586 6.523317 0.683085 21.281482 0.22819613E+03 0.46347712E+04 7.229259 5.442408 -0.195487 2.013227 0.999107 21.394753 60.010565 0.619557 0.486749 -1.008391 0.032539 -0.054118 0.038407 0.073910 0.091206 0.026301 0.045149 0.067508 -0.081259 -0.092612 -0.033102 0.125714 8.679664 7.313214 -4.064821 0.225897 10.573947 -2.338766 8.151830 -0.000002 69 C 3.224151 5.069674 11.526358 0.581106 24.869460 0.26722742E+03 0.56305556E+04 7.901935 5.808065 -0.151407 1.992663 0.999433 23.094272 65.388745 0.614077 0.473384 -1.018228 -0.005344 0.001880 -0.042679 0.043053 0.009540 -0.019061 0.103968 -0.049351 -0.126502 -0.115101 0.000367 0.114735 9.553968 8.426132 -0.105697 1.020403 6.742219 -4.313386 13.493555 -0.000000 70 C 3.476795 4.369739 12.844316 -0.002662 34.633189 0.40357053E+03 0.92601615E+04 9.263949 6.699345 0.061184 2.038987 0.999337 26.480003 73.820850 0.640074 0.417039 -1.069880 0.004599 -0.012194 0.034945 0.037296 -0.002945 -0.000250 0.009094 0.011321 -0.008230 -0.012847 0.004111 0.008736 11.396139 9.756337 0.135474 1.630482 7.833506 -5.559844 16.598574 -0.000001 71 C 4.738701 4.311608 13.344331 -0.096905 31.190801 0.39976270E+03 0.92309001E+04 8.670778 6.712059 0.158114 2.033481 0.999770 28.627608 82.364180 0.627659 0.422611 -1.057114 -0.012910 -0.010269 0.013431 0.021272 0.001743 -0.022917 0.008870 -0.007794 -0.013487 -0.027786 0.006265 0.021521 9.911468 9.446474 0.438932 1.975885 6.811160 -3.814840 13.476769 -0.000006 72 C 11.523391 5.639896 0.115610 -0.118658 32.011018 0.40769790E+03 0.94875475E+04 8.891351 6.827813 0.018864 1.988273 0.999558 29.188607 85.094764 0.613811 0.428801 -1.050276 -0.011719 0.004502 -0.019276 0.023004 -0.006023 0.000882 0.020137 -0.004803 -0.057880 -0.029465 0.005995 0.023470 10.229611 9.146955 0.969412 0.777623 7.219343 -4.354515 14.322535 -0.000007 73 C 10.514130 5.122020 0.841066 0.077662 34.978563 0.40328233E+03 0.92945828E+04 9.502887 6.800356 -0.246367 1.935087 0.999385 26.599355 75.443715 0.618016 0.430017 -1.056838 0.008196 0.003170 -0.005551 0.010394 -0.007185 0.008223 -0.010032 -0.022340 0.035961 -0.020223 -0.001960 0.022182 11.999347 10.006122 0.087930 2.443210 7.658419 -5.450848 18.333499 -0.000001 74 C 9.237825 5.148684 0.346831 -0.152126 32.963439 0.43728798E+03 0.10307672E+05 8.942121 6.991635 0.089890 1.993563 0.999748 29.828827 86.195463 0.619857 0.419200 -1.061187 -0.007425 0.018559 -0.027334 0.033864 0.016340 -0.020778 -0.000226 0.027515 -0.029570 -0.025189 -0.009429 0.034618 10.231227 10.235619 -0.270444 2.069954 6.866103 -3.674579 13.591958 0.000000 75 C 2.466225 3.801047 13.532198 -0.109275 32.200987 0.41334131E+03 0.96131937E+04 8.840150 6.827934 0.073469 1.997385 0.999737 29.073990 83.628081 0.622653 0.422962 -1.058136 0.018346 -0.000341 0.021627 0.028362 -0.005963 0.016818 0.002807 0.028773 -0.032510 -0.020492 -0.007258 0.027750 10.127244 9.511686 0.393642 0.514471 7.129116 -4.247987 13.740930 -0.000000 76 C 10.697395 4.552918 2.213939 0.066819 32.645452 0.36078706E+03 0.80885343E+04 8.930092 6.312477 0.084849 2.031869 0.999055 26.795061 75.005373 0.659641 0.414171 -1.066589 0.014539 0.017625 0.006355 0.023715 -0.042749 -0.024286 0.046950 -0.105647 -0.009935 -0.067482 -0.029543 0.097024 11.487140 9.244280 -0.411622 5.481902 6.930965 -4.048007 18.286174 -0.000001 77 C 0.883602 5.122884 7.118711 0.649328 23.690784 0.24352203E+03 0.50269424E+04 7.753241 5.602999 -0.184008 2.003781 0.999308 22.074692 62.416461 0.613771 0.483431 -1.010145 0.042441 0.036642 0.027130 0.062289 -0.074124 -0.014256 -0.076005 -0.119190 -0.159539 -0.114780 -0.027852 0.142632 9.678472 11.741997 4.576056 2.853046 7.453770 2.077643 9.839649 -0.000001 78 C -0.066755 4.401920 6.234291 -0.015526 39.933201 0.42218887E+03 0.97625680E+04 10.071453 6.763906 0.097281 2.040921 0.999306 26.694606 73.847808 0.651822 0.406368 -1.080657 -0.035119 -0.013265 -0.032722 0.049800 -0.000981 -0.011373 -0.009690 -0.000639 0.017477 -0.014773 -0.001893 0.016665 13.331190 14.160195 7.283662 4.985886 12.000224 1.368456 13.833149 -0.000002 79 C -0.196350 4.725543 4.881649 -0.184978 39.688057 0.46479013E+03 0.11181364E+05 10.321495 7.322375 -0.193246 1.907971 0.998612 30.700356 91.132622 0.588559 0.432592 -1.047502 -0.004286 0.012028 0.026742 0.029635 -0.025558 -0.031066 -0.003533 -0.047075 -0.092694 -0.056006 0.004587 0.051420 12.746052 12.162299 4.664964 5.520034 9.582187 0.502809 16.493670 -0.000007 80 C -1.110054 4.096543 4.092608 0.229068 35.637937 0.34995898E+03 0.77947616E+04 9.594609 6.348320 -0.155648 1.972876 0.999158 25.062242 70.176771 0.636779 0.431849 -1.054348 0.001587 0.013576 -0.047564 0.049489 -0.008859 -0.003523 0.009420 -0.005935 0.043738 -0.016896 -0.003117 0.020013 12.520828 9.775796 3.010386 4.875379 9.696391 -2.303365 18.090295 -0.000002 81 C -1.873218 3.057837 4.621526 -0.180321 36.184135 0.46905049E+03 0.11271268E+05 9.624209 7.308192 -0.043081 1.955554 0.999311 30.359187 89.075643 0.596927 0.427004 -1.054489 -0.000330 -0.020465 0.020802 0.029183 -0.031736 0.000143 0.033357 0.019993 -0.061993 -0.050837 0.000887 0.049950 11.309160 7.759554 3.761030 0.403601 11.762348 -3.947368 14.405578 -0.000003 82 C -1.730532 2.697693 5.965497 -0.011564 38.259184 0.41455215E+03 0.95283492E+04 9.744369 6.675906 0.122266 2.050379 0.999254 26.469149 72.654795 0.660990 0.403155 -1.084392 0.028577 0.036628 -0.026941 0.053703 -0.011293 0.009370 0.007011 0.010848 0.044223 -0.023104 0.004034 0.019070 12.615291 10.476498 7.020548 0.124522 15.212120 -3.156587 12.157255 -0.000003 83 C -0.861336 3.398966 6.777660 -0.121473 35.406695 0.42949568E+03 0.10093383E+05 9.473754 6.985450 -0.081528 1.944677 0.999503 29.539464 85.639556 0.611740 0.426051 -1.055346 -0.005225 0.005841 -0.013878 0.015938 -0.041447 -0.007453 0.000106 -0.001520 0.034007 -0.047591 0.010693 0.036898 11.483362 11.824124 7.228434 1.554022 12.964029 0.014892 9.661935 -0.000002 84 C -2.500241 1.537936 6.523317 0.682250 21.294505 0.22832830E+03 0.46380665E+04 7.232633 5.444077 -0.192545 2.014037 0.999078 21.398826 60.023387 0.619454 0.486766 -1.008396 -0.033234 -0.053234 0.038904 0.073836 -0.092740 -0.026236 0.045494 0.068842 -0.076866 -0.094714 -0.032065 0.126779 8.684920 7.317648 4.068516 -0.226347 10.581339 -2.340712 8.155773 -0.000002 85 C 9.769294 -0.015074 2.924943 0.578458 24.919044 0.26781984E+03 0.56461137E+04 7.911102 5.813726 -0.154266 1.991562 0.999463 23.123775 65.488255 0.613906 0.473258 -1.018305 -0.007353 -0.000958 0.041990 0.042640 -0.007123 0.017996 0.105136 -0.050509 -0.123231 -0.114655 -0.001598 0.116253 9.566199 8.434083 0.105940 -1.021593 6.750634 -4.321117 13.513882 -0.000000 86 C 10.021935 0.684861 1.606985 -0.006079 34.708906 0.40458902E+03 0.92890222E+04 9.273828 6.705500 0.064850 2.039868 0.999291 26.520374 73.945874 0.640134 0.416754 -1.070104 0.005371 0.010769 -0.033977 0.036045 0.004230 -0.000293 0.010309 0.011676 -0.003507 -0.014304 0.004722 0.009582 11.409715 9.763328 -0.134687 -1.632674 7.843369 -5.569356 16.622447 -0.000001 87 C 11.283840 0.742992 1.106970 -0.097634 31.187617 0.39976281E+03 0.92306648E+04 8.670315 6.712621 0.155508 2.032563 0.999782 28.622021 82.340102 0.627570 0.422681 -1.057097 -0.014024 0.011343 -0.012873 0.022160 -0.000685 0.020129 0.008502 -0.007565 -0.018323 -0.025218 0.006032 0.019186 9.910697 9.444073 -0.437268 -1.977352 6.811273 -3.814349 13.476745 -0.000006 88 C 4.978254 -0.585296 14.335691 -0.117456 31.983214 0.40725318E+03 0.94748305E+04 8.890563 6.828400 0.011048 1.986334 0.999516 29.164344 85.019785 0.613189 0.429343 -1.049920 -0.011016 -0.005043 0.018831 0.022392 0.008898 -0.002760 0.019891 -0.004969 -0.058377 -0.030153 0.005551 0.024602 10.228717 9.141180 -0.968286 -0.776509 7.220355 -4.355472 14.324616 -0.000007 89 C 3.968991 -0.067420 13.610235 0.077065 35.019372 0.40384795E+03 0.93108264E+04 9.509185 6.804463 -0.244351 1.935316 0.999407 26.619147 75.511424 0.617923 0.429933 -1.056896 0.009559 -0.002699 0.005025 0.011132 0.007706 -0.007558 -0.010770 -0.021220 0.040466 -0.020391 -0.002831 0.023222 12.008610 10.011152 -0.085368 -2.449854 7.663405 -5.455218 18.351275 -0.000001 90 C 2.692687 -0.094084 14.104470 -0.150935 32.896697 0.43619185E+03 0.10274789E+05 8.927796 6.980774 0.094970 1.995418 0.999738 29.792099 86.043537 0.620654 0.418949 -1.061407 -0.005137 -0.018138 0.027452 0.033302 -0.014553 0.020790 -0.000900 0.028541 -0.027781 -0.023670 -0.010360 0.034030 10.214557 10.219762 0.268433 -2.063616 6.855423 -3.668455 13.568487 0.000000 91 C 9.011363 1.253553 0.919103 -0.106358 32.131300 0.41219663E+03 0.95801406E+04 8.829490 6.820118 0.071768 1.997537 0.999709 29.032779 83.487592 0.622771 0.423166 -1.057984 0.018753 -0.000804 -0.018924 0.026654 0.005220 -0.016302 0.002879 0.031907 -0.030197 -0.019665 -0.008654 0.028319 10.114902 9.501068 -0.393286 -0.514300 7.120629 -4.242283 13.723010 -0.000000 92 C 4.152254 0.501682 12.237362 0.066167 32.652327 0.36084646E+03 0.80903026E+04 8.933497 6.314571 0.083605 2.031484 0.999042 26.794660 75.009418 0.659276 0.414378 -1.066442 0.013233 -0.017086 -0.006496 0.022566 0.041372 0.026276 0.046295 -0.107248 -0.010956 -0.068115 -0.028801 0.096916 11.492811 9.246786 0.414200 -5.487035 6.933364 -4.050439 18.298284 -0.000001 93 C 7.428752 -0.068284 7.332590 0.648993 23.722173 0.24385207E+03 0.50355546E+04 7.759884 5.606626 -0.188345 2.002269 0.999358 22.092268 62.481155 0.613589 0.483401 -1.010141 0.042788 -0.035870 -0.026644 0.061866 0.074410 0.014507 -0.075053 -0.119395 -0.157030 -0.114321 -0.027675 0.141996 9.688200 11.754913 -4.581856 -2.857829 7.460759 2.080767 9.848929 -0.000001 94 C 6.478397 0.652680 8.217010 -0.017716 40.042729 0.42339882E+03 0.97985016E+04 10.091784 6.775299 0.088898 2.038161 0.999280 26.737574 74.020111 0.650965 0.406573 -1.080416 -0.033980 0.011802 0.033792 0.049354 0.001597 0.010898 -0.008098 -0.002510 0.020248 -0.014136 -0.001462 0.015599 13.361181 14.195473 -7.303597 -5.000762 12.026803 1.375248 13.861268 -0.000002 95 C 6.348804 0.329057 9.569652 -0.186158 39.747412 0.46554743E+03 0.11204754E+05 10.335646 7.331547 -0.197730 1.906361 0.998651 30.721872 91.233841 0.587772 0.432971 -1.047216 -0.005140 -0.012120 -0.028169 0.031094 0.026147 0.031374 -0.003196 -0.045843 -0.098090 -0.056874 0.004365 0.052509 12.765781 12.180801 -4.669490 -5.536485 9.591794 0.508444 16.524749 -0.000007 96 C 5.435102 0.958057 10.358693 0.229720 35.616291 0.34967866E+03 0.77867687E+04 9.590477 6.345290 -0.156533 1.972669 0.999160 25.050947 70.131703 0.637020 0.431783 -1.054414 0.001803 -0.014002 0.048909 0.050905 0.008849 0.003226 0.008889 -0.005586 0.041272 -0.016431 -0.002508 0.018939 12.516188 9.772303 -3.009489 -4.874160 9.692633 -2.301195 18.083628 -0.000002 97 C 4.671937 1.996763 9.829775 -0.179343 36.138992 0.46834213E+03 0.11250042E+05 9.614665 7.300610 -0.037192 1.957224 0.999265 30.338824 89.000473 0.597487 0.426763 -1.054634 -0.001043 0.020962 -0.020396 0.029266 0.031494 -0.000630 0.033510 0.018606 -0.063875 -0.051030 0.001253 0.049777 11.297580 7.754950 -3.759496 -0.406679 11.749721 -3.936629 14.388069 -0.000004 98 C 4.814620 2.356907 8.485804 -0.011845 38.290070 0.41493811E+03 0.95395675E+04 9.750587 6.680017 0.121863 2.049886 0.999287 26.479454 72.695209 0.660629 0.403277 -1.084296 0.028383 -0.036865 0.027672 0.054133 0.009241 -0.008364 0.007066 0.010301 0.037828 -0.020191 0.003365 0.016826 12.623555 10.483581 -7.025724 -0.126542 15.221033 -3.156591 12.166050 -0.000003 99 C 5.683815 1.655634 7.673641 -0.119838 35.298768 0.42799847E+03 0.10048203E+05 9.447248 6.967148 -0.076357 1.946733 0.999539 29.498214 85.443647 0.613424 0.425304 -1.055937 -0.004338 -0.006955 0.014290 0.016474 0.039956 0.008618 -0.000377 -0.002412 0.028124 -0.045426 0.008906 0.036520 11.448753 11.784280 -7.200411 -1.548367 12.920343 0.012278 9.641638 -0.000002 100 C 4.044910 3.516664 7.927984 0.683085 21.281483 0.22819614E+03 0.46347713E+04 7.229260 5.442408 -0.195487 2.013227 0.999107 21.394753 60.010565 0.619557 0.486749 -1.008391 -0.032539 0.054118 -0.038407 0.073910 0.091206 0.026301 0.045149 0.067508 -0.081259 -0.092612 -0.033102 0.125714 8.679664 7.313214 -4.064821 0.225897 10.573947 -2.338766 8.151830 -0.000002 101 N -5.315960 7.477186 11.689946 -0.275596 45.846061 0.49799312E+03 0.11846708E+05 10.638969 7.133230 0.399286 2.129412 0.999751 28.249090 75.988061 0.671972 0.383160 -1.110925 0.137068 0.101877 -0.095371 0.195607 -0.101869 0.112720 0.047302 -0.129840 0.230528 -0.210719 0.079631 0.131088 14.066947 10.811772 -0.971898 8.115682 7.248596 -4.092890 24.140473 -0.000007 102 N 1.229182 11.530714 2.761355 -0.275341 45.870487 0.49826507E+03 0.11854940E+05 10.642772 7.135240 0.402068 2.130120 0.999757 28.256801 76.017491 0.671861 0.383167 -1.110906 0.137357 -0.102089 0.094629 0.195560 0.102460 -0.113179 0.047589 -0.130285 0.226872 -0.211296 0.080742 0.130554 14.073306 10.815263 0.972977 -8.120149 7.251421 -4.094862 24.153234 -0.000007 103 N -1.229177 4.554064 2.761355 -0.275596 45.846065 0.49799317E+03 0.11846710E+05 10.638970 7.133231 0.399286 2.129412 0.999751 28.249091 75.988066 0.671972 0.383160 -1.110925 -0.137068 -0.101877 0.095371 0.195607 -0.101869 0.112720 0.047302 -0.129840 0.230528 -0.210719 0.079631 0.131088 14.066948 10.811772 -0.971898 8.115683 7.248597 -4.092890 24.140474 -0.000007 104 N 5.315981 0.500536 11.689946 -0.275341 45.870478 0.49826497E+03 0.11854937E+05 10.642770 7.135239 0.402068 2.130120 0.999757 28.256799 76.017481 0.671861 0.383167 -1.110906 -0.137357 0.102089 -0.094629 0.195560 0.102460 -0.113179 0.047589 -0.130285 0.226872 -0.211296 0.080742 0.130554 14.073303 10.815261 0.972977 -8.120147 7.251420 -4.094862 24.153229 -0.000007 105 O 2.365420 6.498932 3.581321 -0.636908 37.298762 0.57886840E+03 0.14194225E+05 8.903113 7.480820 0.455779 2.170624 0.997236 29.072039 77.517979 0.689008 0.362535 -1.134681 -0.052990 0.072120 -0.048025 0.101566 0.034170 -0.069540 0.046317 0.000927 -0.023446 -0.102508 0.033544 0.068964 9.903342 9.482864 2.611655 -2.456460 8.407905 -3.394944 11.819256 -0.000006 106 O 4.520084 6.873990 3.321198 -0.663222 34.443339 0.53570949E+03 0.12873008E+05 8.320418 7.087702 0.441832 2.151940 0.998269 29.326427 77.195472 0.724841 0.351652 -1.144331 0.012534 0.096480 -0.053296 0.110933 -0.001132 0.043802 0.062930 0.072448 -0.088490 -0.096148 0.017883 0.078264 9.231558 11.365564 -1.298895 2.922996 6.015509 -1.536614 10.313601 0.000001 107 O 4.601247 6.388842 7.829137 -0.762184 54.782434 0.89552772E+03 0.24510916E+05 11.612985 9.411735 -0.123299 1.937354 0.997798 32.717513 92.427837 0.603301 0.370930 -1.127235 0.107257 -0.014546 0.003034 0.108281 -0.031718 -0.004313 -0.063321 -0.046338 -0.235416 -0.104777 0.008164 0.096613 13.841032 19.220309 6.796660 -0.098455 12.879730 -1.216817 9.423056 -0.000003 108 O 5.901113 6.800701 6.106831 -0.598926 30.053368 0.47481155E+03 0.11066502E+05 7.590981 6.678099 0.503273 2.202039 0.998013 27.773475 71.913565 0.746107 0.352221 -1.144289 0.049678 0.066033 0.014624 0.083917 -0.055062 -0.013285 -0.032703 -0.074416 0.136246 -0.094542 0.024788 0.069754 8.179021 7.319773 0.690159 0.910989 5.682644 1.199765 11.534644 -0.000001 109 O -3.226751 11.049046 8.669914 -0.616515 37.290275 0.60222787E+03 0.14936246E+05 8.986704 7.729300 0.060705 2.059072 0.995869 28.725957 77.412396 0.663857 0.372007 -1.125694 -0.001450 -0.068084 -0.011419 0.069050 -0.054045 -0.001156 0.044295 0.095008 -0.024136 -0.088321 0.007569 0.080753 9.953642 10.145720 4.330320 1.076176 11.174627 1.125063 8.540580 -0.000003 110 O 8.787524 10.810325 6.729971 -0.724381 37.794321 0.60846733E+03 0.15100808E+05 8.911664 7.596808 0.318513 2.104401 0.998938 30.310014 81.195135 0.693884 0.355677 -1.140593 -0.009447 -0.062319 0.088999 0.109059 -0.060056 -0.010602 0.008967 0.015503 0.012051 -0.062564 0.000687 0.061877 10.057978 6.685947 1.598596 -0.876774 11.071602 -4.518073 12.416384 -0.000003 111 O -4.179723 -1.444332 10.869980 -0.634058 37.246866 0.57782116E+03 0.14162266E+05 8.895580 7.474672 0.456701 2.171443 0.997268 29.045273 77.431811 0.689199 0.362595 -1.134624 -0.050607 -0.072570 0.049721 0.101488 -0.034701 0.070700 0.045638 0.002692 -0.019607 -0.102979 0.032362 0.070617 9.894805 9.474487 -2.609207 2.455624 8.400981 -3.392110 11.808946 -0.000006 112 O -2.025059 12.133910 11.130103 -0.662947 34.411812 0.53509414E+03 0.12854484E+05 8.315188 7.083575 0.445546 2.153284 0.998288 29.312911 77.147828 0.725063 0.351646 -1.144339 0.012650 -0.096926 0.053298 0.111335 0.001299 -0.043765 0.062386 0.071550 -0.087036 -0.095361 0.017680 0.077680 9.225460 11.357252 1.298201 -2.921348 6.012245 -1.535811 10.306884 0.000001 113 O -1.943904 12.619058 6.622164 -0.761820 54.761219 0.89490863E+03 0.24489827E+05 11.610728 9.408653 -0.126410 1.936786 0.997830 32.706123 92.388959 0.603381 0.370943 -1.127221 0.107031 0.015296 -0.003037 0.108161 0.032513 0.004721 -0.062918 -0.045578 -0.235706 -0.104799 0.008241 0.096558 13.840204 19.221479 -6.798479 0.097057 12.878591 -1.214989 9.420542 -0.000003 114 O -0.644035 12.207199 8.344470 -0.598545 30.009160 0.47390980E+03 0.11039946E+05 7.582672 6.670969 0.500289 2.201375 0.998030 27.754907 71.841268 0.746657 0.352138 -1.144386 0.049576 -0.066087 -0.015188 0.083999 0.055120 0.013292 -0.032483 -0.074887 0.137056 -0.094786 0.025051 0.069735 8.169967 7.310354 -0.688783 -0.909765 5.676657 1.198704 11.522892 -0.000001 115 O 3.318396 7.958854 5.781387 -0.617550 37.331589 0.60309462E+03 0.14963027E+05 8.992525 7.734456 0.052539 2.056540 0.995934 28.744003 77.473120 0.663692 0.371968 -1.125730 -0.000428 0.068183 0.010807 0.069035 0.055038 0.001113 0.044548 0.094651 -0.023963 -0.088959 0.007504 0.081455 9.959962 10.151846 -4.333329 -1.076314 11.181965 1.125209 8.546075 -0.000003 116 O 2.242375 8.197575 7.721330 -0.724502 37.828619 0.60919687E+03 0.15124148E+05 8.918928 7.603132 0.378447 2.119710 0.998708 30.319381 81.246642 0.693321 0.355843 -1.140407 -0.009396 0.062834 -0.088511 0.108952 0.060439 0.010760 0.008766 0.015206 0.009358 -0.062480 -0.000110 0.062590 10.065923 6.691069 -1.600504 0.877639 11.080863 -4.521731 12.425836 -0.000003 117 O 4.179743 5.532318 10.869980 -0.636908 37.298757 0.57886831E+03 0.14194222E+05 8.903112 7.480819 0.455779 2.170624 0.997236 29.072038 77.517973 0.689008 0.362535 -1.134681 0.052990 -0.072120 0.048025 0.101566 0.034170 -0.069540 0.046317 0.000927 -0.023446 -0.102508 0.033544 0.068964 9.903340 9.482864 2.611655 -2.456460 8.407904 -3.394943 11.819254 -0.000006 118 O 2.025079 5.157260 11.130103 -0.663222 34.443340 0.53570951E+03 0.12873009E+05 8.320419 7.087703 0.441832 2.151940 0.998269 29.326426 77.195471 0.724841 0.351652 -1.144331 -0.012534 -0.096480 0.053296 0.110932 -0.001133 0.043802 0.062930 0.072448 -0.088490 -0.096148 0.017883 0.078264 9.231558 11.365564 -1.298895 2.922996 6.015509 -1.536615 10.313601 0.000001 119 O 1.943916 5.642408 6.622164 -0.762184 54.782433 0.89552771E+03 0.24510915E+05 11.612985 9.411735 -0.123299 1.937354 0.997798 32.717513 92.427835 0.603301 0.370930 -1.127235 -0.107257 0.014546 -0.003034 0.108281 -0.031718 -0.004313 -0.063321 -0.046338 -0.235416 -0.104777 0.008164 0.096613 13.841031 19.220308 6.796660 -0.098455 12.879729 -1.216818 9.423056 -0.000003 120 O 0.644050 5.230549 8.344470 -0.598926 30.053370 0.47481159E+03 0.11066503E+05 7.590981 6.678099 0.503273 2.202039 0.998013 27.773475 71.913567 0.746107 0.352221 -1.144289 -0.049678 -0.066033 -0.014624 0.083917 -0.055062 -0.013284 -0.032703 -0.074416 0.136246 -0.094542 0.024788 0.069754 8.179021 7.319774 0.690159 0.910989 5.682645 1.199765 11.534645 -0.000001 121 O 9.771914 0.982204 5.781387 -0.616515 37.290273 0.60222783E+03 0.14936245E+05 8.986704 7.729300 0.060705 2.059072 0.995869 28.725956 77.412393 0.663857 0.372007 -1.125694 0.001450 0.068084 0.011419 0.069050 -0.054045 -0.001156 0.044295 0.095008 -0.024136 -0.088321 0.007569 0.080753 9.953642 10.145720 4.330320 1.076176 11.174626 1.125063 8.540580 -0.000003 122 O -2.242361 1.220925 7.721330 -0.724381 37.794321 0.60846733E+03 0.15100808E+05 8.911664 7.596808 0.318513 2.104401 0.998938 30.310013 81.195132 0.693884 0.355677 -1.140593 0.009447 0.062319 -0.088999 0.109059 -0.060056 -0.010602 0.008967 0.015503 0.012051 -0.062564 0.000687 0.061877 10.057978 6.685947 1.598596 -0.876774 11.071603 -4.518073 12.416384 -0.000003 123 O 10.724886 -0.477718 3.581321 -0.634058 37.246866 0.57782115E+03 0.14162266E+05 8.895580 7.474672 0.456701 2.171443 0.997268 29.045273 77.431811 0.689199 0.362595 -1.134624 0.050607 0.072570 -0.049721 0.101488 -0.034701 0.070700 0.045638 0.002692 -0.019607 -0.102979 0.032362 0.070617 9.894804 9.474487 -2.609207 2.455624 8.400981 -3.392110 11.808945 -0.000006 124 O 8.570222 -0.102660 3.321198 -0.662947 34.411810 0.53509410E+03 0.12854483E+05 8.315188 7.083575 0.445546 2.153284 0.998288 29.312910 77.147825 0.725063 0.351646 -1.144339 -0.012650 0.096926 -0.053298 0.111335 0.001299 -0.043765 0.062386 0.071550 -0.087036 -0.095361 0.017681 0.077680 9.225460 11.357252 1.298201 -2.921348 6.012245 -1.535811 10.306883 0.000001 125 O 8.489067 -0.587808 7.829137 -0.761820 54.761219 0.89490862E+03 0.24489827E+05 11.610728 9.408653 -0.126410 1.936786 0.997830 32.706123 92.388959 0.603381 0.370943 -1.127221 -0.107031 -0.015296 0.003037 0.108161 0.032513 0.004721 -0.062918 -0.045578 -0.235706 -0.104799 0.008241 0.096558 13.840204 19.221479 -6.798479 0.097058 12.878591 -1.214989 9.420542 -0.000003 126 O 7.189198 -0.175949 6.106831 -0.598545 30.009161 0.47390981E+03 0.11039946E+05 7.582672 6.670970 0.500289 2.201375 0.998030 27.754907 71.841269 0.746657 0.352138 -1.144386 -0.049576 0.066087 0.015188 0.083999 0.055120 0.013292 -0.032483 -0.074887 0.137056 -0.094786 0.025051 0.069735 8.169968 7.310354 -0.688783 -0.909764 5.676657 1.198704 11.522892 -0.000001 127 O 3.226767 4.072396 8.669914 -0.617550 37.331589 0.60309463E+03 0.14963028E+05 8.992524 7.734455 0.052539 2.056540 0.995934 28.744004 77.473121 0.663692 0.371968 -1.125730 0.000428 -0.068183 -0.010807 0.069035 0.055038 0.001113 0.044548 0.094651 -0.023963 -0.088959 0.007504 0.081455 9.959962 10.151846 -4.333329 -1.076314 11.181965 1.125209 8.546075 -0.000003 128 O 4.302788 3.833675 6.729971 -0.724502 37.828618 0.60919684E+03 0.15124147E+05 8.918927 7.603132 0.378447 2.119710 0.998708 30.319381 81.246641 0.693321 0.355843 -1.140407 0.009396 -0.062834 0.088511 0.108952 0.060439 0.010760 0.008766 0.015206 0.009358 -0.062480 -0.000110 0.062590 10.065922 6.691069 -1.600504 0.877639 11.080863 -4.521731 12.425836 -0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000312 The total net atomic charge of the unit cell is 0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 205232 The rms potential error without charges in kcal/mol is= 6.84077 The rms potential error with partial charges in kcal/mol is= 1.74754 The RRMSE value at monopole order= 0.25546 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.73974 The RRMSE value at monopole order with cloud penetration is= 0.25432 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.56286 The RRMSE value at dipole order= 0.08228 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.54366 The RRMSE value at dipole order with cloud penetration= 0.07947 ****************************************************** 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.