212 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.228700 0.000000 0.000000 }, { 6.805755 12.495503 0.000000 }, { 2.469338 1.466908 16.222706 }] Co 18.382289 10.253080 6.710685 0.154525 Co 4.472505 1.989982 1.400668 0.154545 Co 5.121504 3.709331 9.512021 0.154536 Co 19.031288 11.972429 14.822038 0.154545 Ni 19.206933 8.462799 11.281432 0.671068 Ni 8.119613 1.876384 13.052627 0.671082 Ni 4.296860 5.499612 4.941274 0.671066 Ni 15.384180 12.086027 3.170079 0.671084 Ni 8.234417 11.496472 4.055676 0.561496 Ni 15.269376 2.465939 12.167029 0.561526 H 7.210843 9.390626 11.928556 0.294948 H 7.427932 8.376803 10.776744 0.311119 H 7.649358 6.713020 12.137829 0.093530 H 8.486362 7.859397 12.765647 0.075719 H 6.864963 8.197898 14.173778 0.131960 H 7.571327 6.823882 14.303560 0.145930 H 5.429726 6.430731 14.598813 0.097233 H 5.766325 5.886863 13.185815 0.086669 H 18.812135 8.220324 13.758477 0.243670 H 17.572883 6.694679 14.228935 0.085573 H 17.698895 6.081499 12.809449 0.096016 H 16.397096 8.354465 13.390222 0.156857 H 15.725970 6.965144 13.226372 0.150476 H 15.307184 8.388279 11.484054 0.069695 H 15.940742 7.048776 11.028196 0.095967 H 17.129098 8.370064 9.900717 0.310332 H 16.975532 9.524743 10.924370 0.299366 H 10.307571 11.982512 5.368093 0.289573 H 9.262462 11.365047 6.333344 0.298032 H 9.222926 12.906973 7.189903 0.075831 H 3.343163 1.068056 6.132183 0.088176 H 15.380907 1.614248 6.935207 0.103029 H 2.188256 2.397073 6.085137 0.116014 H 14.148300 1.891253 5.562766 0.121988 H 15.239050 2.500330 4.642938 0.110627 H 13.042675 12.855022 12.405503 0.294943 H 13.829169 12.179453 13.557315 0.311106 H 15.184376 11.189191 12.196230 0.093532 H 13.777290 11.002469 11.568412 0.075719 H 14.255556 12.588275 10.160281 0.131963 H 15.124341 11.310745 10.030499 0.145932 H 16.493955 13.003429 9.735246 0.097233 H 16.810575 12.447692 11.148244 0.086671 H 8.521388 2.107113 10.575582 0.243667 H 10.453944 2.465678 10.105124 0.085573 H 10.932160 2.061724 11.524610 0.096018 H 9.558729 4.292138 10.943837 0.156863 H 11.099825 4.216986 11.107687 0.150488 H 10.050351 5.265461 12.850005 0.069692 H 10.923651 4.068377 13.305863 0.095965 H 9.194905 3.656762 14.433342 0.310330 H 8.254329 4.343919 13.409689 0.299363 H 6.815967 9.908328 2.743260 0.289573 H 7.858107 10.530791 1.778009 0.298024 H 6.522914 11.303033 0.921450 0.075832 H 19.732093 10.803889 1.979170 0.088178 H 13.494638 0.493711 1.176146 0.103031 H 19.117370 12.453801 2.026216 0.116014 H 13.840945 1.708669 2.548587 0.121989 H 12.784341 1.042113 3.468415 0.110627 H 16.292950 4.571785 4.294150 0.294946 H 16.075861 5.585608 5.445962 0.311100 H 15.854435 7.249391 4.084877 0.093531 H 15.017431 6.103014 3.457059 0.075702 H 16.638830 5.764513 2.048928 0.131963 H 15.932466 7.138529 1.919146 0.145932 H 18.074067 7.531680 1.623893 0.097237 H 17.737468 8.075548 3.036891 0.086674 H 4.691658 5.742087 2.464229 0.243669 H 5.930910 7.267732 1.993771 0.085571 H 5.804898 7.880912 3.413257 0.096017 H 7.106697 5.607946 2.832484 0.156857 H 7.777823 6.997267 2.996334 0.150461 H 8.196609 5.574132 4.738652 0.069682 H 7.563051 6.913635 5.194510 0.095960 H 6.374695 5.592347 6.321989 0.310331 H 6.528261 4.437668 5.298336 0.299363 H 13.196222 1.979899 10.854613 0.289576 H 14.241331 2.597364 9.889362 0.298032 H 14.280867 1.055438 9.032803 0.075833 H 20.160630 12.894355 10.090523 0.088179 H 8.122886 12.348163 9.287499 0.103032 H 21.315537 11.565338 10.137569 0.116015 H 9.355493 12.071158 10.659940 0.121993 H 8.264743 11.462081 11.579768 0.110624 H 10.461118 1.107389 3.817203 0.294948 H 9.674624 1.782958 2.665391 0.311107 H 8.319417 2.773220 4.026476 0.093534 H 9.726503 2.959942 4.654294 0.075702 H 9.248237 1.374136 6.062425 0.131965 H 8.379452 2.651666 6.192207 0.145934 H 7.009838 0.958982 6.487460 0.097235 H 6.693218 1.514719 5.074462 0.086675 H 14.982405 11.855298 5.647124 0.243670 H 13.049849 11.496733 6.117582 0.085574 H 12.571633 11.900687 4.698096 0.096021 H 13.945064 9.670273 5.278869 0.156863 H 12.403968 9.745425 5.115019 0.150475 H 13.453442 8.696950 3.372701 0.069687 H 12.580142 9.894034 2.916843 0.095966 H 14.308888 10.305649 1.789364 0.310336 H 15.249464 9.618492 2.813017 0.299368 H 16.687826 4.054083 13.479446 0.289575 H 15.645686 3.431620 14.444697 0.298028 H 16.980879 2.659378 15.301256 0.075833 H 3.771700 3.158522 14.243536 0.088178 H 10.009155 13.468700 15.046560 0.103031 H 4.386423 1.508610 14.196490 0.116015 H 9.662848 12.253742 13.674119 0.121989 H 10.719452 12.920298 12.754291 0.110625 C 19.133824 9.782426 8.370916 0.059551 C 20.069809 10.490594 5.893709 0.081787 C 18.379962 8.442006 6.205185 0.062485 C 18.396810 12.105207 7.167192 0.020538 C 16.666386 10.051110 7.459200 0.017837 C 17.534282 10.722210 5.097174 0.070574 C 7.559811 7.483102 12.556374 0.021859 C 7.105336 7.365268 13.740632 -0.235138 C 5.651505 6.687577 13.708187 -0.083731 C 17.356458 6.895761 13.205283 -0.079702 C 16.250249 7.743173 12.848383 -0.258687 C 16.132542 7.876110 11.485676 0.037747 C 2.418074 0.625010 6.359301 0.033657 C 1.638738 1.649695 6.083515 -0.199124 C 14.783918 1.682235 5.061484 -0.133924 C 6.995698 2.571781 15.963143 0.059546 C 3.456761 0.621625 2.217644 0.081784 C 6.064085 1.125769 1.906168 0.062483 C 2.839040 2.863124 0.944161 0.020533 C 5.470610 3.400267 0.652153 0.017831 C 4.466132 2.959085 3.014179 0.070571 C 14.550929 11.636171 11.777685 0.021857 C 14.871791 11.978925 10.593427 -0.235140 C 16.162316 12.931517 10.625872 -0.083732 C 10.380874 2.751921 11.128776 -0.079703 C 10.165798 4.128709 11.485676 -0.258689 C 10.105354 4.295663 12.848383 0.037749 C 20.563653 11.404379 1.752052 0.033656 C 20.036551 12.578902 2.027838 -0.199124 C 13.720480 1.050500 3.049869 -0.133923 C 4.369969 4.179985 7.851790 0.059548 C 3.433984 3.471817 10.328997 0.081787 C 5.123831 5.520405 10.017521 0.062483 C 5.106983 1.857204 9.055514 0.020535 C 6.837407 3.911301 8.763506 0.017832 C 5.969511 3.240201 11.125532 0.070575 C 15.943982 6.479309 3.666332 0.021860 C 16.398457 6.597143 2.482074 -0.235139 C 17.852288 7.274834 2.514519 -0.083735 C 6.147335 7.066650 3.017423 -0.079701 C 7.253544 6.219238 3.374323 -0.258686 C 7.371251 6.086301 4.737030 0.037749 C 21.085719 13.337401 9.863405 0.033658 C 21.865055 12.312716 10.139191 -0.199123 C 8.719875 12.280176 11.161222 -0.133918 C 16.508095 11.390630 0.259563 0.059544 C 20.047032 13.340786 14.005062 0.081782 C 17.439708 12.836642 14.316538 0.062481 C 20.664753 11.099287 15.278545 0.020529 C 18.033183 10.562144 15.570553 0.017826 C 19.037661 11.003326 13.208527 0.070570 C 8.952864 2.326240 4.445021 0.021862 C 8.632002 1.983486 5.629279 -0.235139 C 7.341477 1.030894 5.596834 -0.083731 C 13.122919 11.210490 5.093930 -0.079701 C 13.337995 9.833702 4.737030 -0.258686 C 13.398439 9.666748 3.374323 0.037752 C 2.940140 2.558032 14.470654 0.033657 C 3.467242 1.383509 14.194868 -0.199123 C 9.783313 12.911911 13.172837 -0.133918 N 19.498706 9.434554 9.415659 -0.398786 N 6.810958 10.681296 5.335648 -0.417789 N 18.403274 7.362095 5.856397 -0.361779 N 11.609107 0.714187 7.400798 -0.443451 N 15.600823 9.883003 7.866390 -0.430528 N 16.925118 11.055136 4.177347 -0.408807 N 7.026789 8.517179 11.610591 -0.576420 N 18.819466 7.470712 13.151748 -0.319819 N 17.183500 8.595100 10.814056 -0.547987 N 9.402528 12.021336 5.673080 -0.539609 N 7.126668 2.084954 14.918400 -0.398788 N 9.631154 12.356631 2.775705 -0.417790 N 7.001302 0.588762 2.254956 -0.361778 N 16.089159 3.375559 0.710555 -0.443451 N 6.127911 4.255627 0.244963 -0.430529 N 4.465129 3.653288 3.934006 -0.408810 N 13.897763 12.598876 12.723468 -0.576415 N 9.176184 1.742127 11.182311 -0.319827 N 8.971259 3.716624 13.520003 -0.547985 N 7.214765 10.721697 2.438273 -0.539605 N 4.005087 4.527857 6.807047 -0.398792 N 16.692835 3.281115 10.887058 -0.417799 N 5.100519 6.600316 10.366309 -0.361789 N 11.894686 13.248224 8.821908 -0.443466 N 7.902970 4.079408 8.356316 -0.430541 N 6.578675 2.907275 12.045359 -0.408817 N 16.477004 5.445232 4.612115 -0.576409 N 4.684327 6.491699 3.070958 -0.319820 N 6.320293 5.367311 5.408650 -0.547984 N 14.101265 1.941075 10.549626 -0.539611 N 16.377125 11.877457 1.304306 -0.398789 N 13.872639 1.605780 13.447001 -0.417795 N 16.502491 13.373649 13.967750 -0.361783 N 7.414634 10.586852 15.512151 -0.443456 N 17.375882 9.706784 15.977743 -0.430532 N 19.038664 10.309123 12.288700 -0.408814 N 9.606030 1.363535 3.499238 -0.576433 N 14.327609 12.220284 5.040395 -0.319843 N 14.532534 10.245787 2.702703 -0.548006 N 16.289028 3.240714 13.784433 -0.539609 N 14.593654 0.791574 4.055676 -0.050762 N 8.910139 13.170837 12.167029 -0.050795 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 Co 18.382289 10.253080 6.710685 0.154525 135.151482 0.16887911E+04 0.52424971E+05 20.851584 13.450511 1.029581 2.122769 0.987772 59.264380 160.249957 0.491146 0.401729 -1.141686 -0.008489 0.004814 0.010132 0.014068 0.001273 -0.000291 -0.010148 -0.007615 -0.001775 -0.008722 -0.003538 0.012260 26.695296 22.854027 -0.956937 1.284033 26.238949 -1.827548 30.992913 0.026107 2 Co 4.472505 1.989982 1.400668 0.154545 135.150435 0.16887737E+04 0.52424276E+05 20.851461 13.450426 1.029623 2.122783 0.987772 59.264069 160.248693 0.491149 0.401728 -1.141687 -0.000167 0.009757 -0.010133 0.014068 -0.002507 -0.009051 0.004599 0.006270 -0.001772 -0.008723 -0.003537 0.012260 26.695146 24.660504 -1.940894 -0.990752 24.432215 2.001744 30.992718 0.026105 3 Co 5.121504 3.709331 9.512021 0.154536 135.150733 0.16887813E+04 0.52424567E+05 20.851492 13.450456 1.029594 2.122776 0.987772 59.264008 160.248563 0.491148 0.401728 -1.141687 0.008489 -0.004813 -0.010133 0.014068 0.001273 -0.000290 -0.010148 -0.007615 -0.001774 -0.008722 -0.003538 0.012260 26.695176 22.853914 -0.956931 1.284020 26.238850 -1.827528 30.992764 0.026107 4 Co 19.031288 11.972429 14.822038 0.154545 135.150400 0.16887734E+04 0.52424253E+05 20.851440 13.450412 1.029642 2.122789 0.987772 59.264068 160.248559 0.491150 0.401727 -1.141688 0.000167 -0.009757 0.010133 0.014068 -0.002507 -0.009051 0.004599 0.006270 -0.001774 -0.008723 -0.003537 0.012260 26.695119 24.660481 -1.940906 -0.990744 24.432176 2.001746 30.992699 0.026111 5 Ni 19.206933 8.462799 11.281432 0.671068 93.799351 0.18379199E+04 0.57438099E+05 16.298299 13.623237 1.247191 2.254039 0.993825 47.153373 122.031153 0.517568 0.378674 -1.175547 0.006316 0.034698 -0.052299 0.063080 -0.013894 0.010460 0.028407 -0.038115 -0.046499 -0.038832 -0.003427 0.042260 19.317435 13.731558 -0.868318 1.409853 23.371434 1.610705 20.849312 1.744919 6 Ni 8.119613 1.876384 13.052627 0.671082 93.798672 0.18379041E+04 0.57437476E+05 16.298225 13.623184 1.247203 2.254046 0.993825 47.152978 122.029935 0.517569 0.378674 -1.175547 -0.033492 0.011051 0.052298 0.063078 -0.023539 0.029943 -0.004397 -0.002676 -0.046492 -0.038825 -0.003422 0.042246 19.317338 20.436428 -4.520188 2.088809 16.666392 0.467701 20.849194 1.745116 7 Ni 4.296860 5.499612 4.941274 0.671066 93.799344 0.18379209E+04 0.57438156E+05 16.298319 13.623259 1.247182 2.254036 0.993825 47.153364 122.031278 0.517566 0.378675 -1.175546 -0.006314 -0.034698 0.052300 0.063080 -0.013893 0.010460 0.028403 -0.038108 -0.046495 -0.038829 -0.003425 0.042254 19.317451 13.731602 -0.868319 1.409841 23.371452 1.610682 20.849298 1.744937 8 Ni 15.384180 12.086027 3.170079 0.671084 93.798455 0.18378982E+04 0.57437258E+05 16.298215 13.623173 1.247198 2.254043 0.993825 47.153033 122.030145 0.517568 0.378675 -1.175546 0.033491 -0.011050 -0.052297 0.063078 -0.023546 0.029948 -0.004401 -0.002670 -0.046496 -0.038830 -0.003428 0.042258 19.317324 20.436403 -4.520157 2.088809 16.666404 0.467716 20.849167 1.745399 9 Ni 8.234417 11.496472 4.055676 0.561496 113.445659 0.23950756E+04 0.79653979E+05 17.057554 14.334283 1.096250 2.172001 0.997237 49.682586 130.920419 0.572472 0.321710 -1.229345 0.040912 -0.068870 0.000000 0.080106 0.022745 -0.010227 -0.006075 0.024773 0.018645 -0.029006 0.000005 0.029001 20.193856 24.941598 8.445429 -3.248672 15.741886 -1.929870 19.898083 1.766902 10 Ni 15.269376 2.465939 12.167029 0.561526 113.441144 0.23949601E+04 0.79649151E+05 17.057128 14.333956 1.096284 2.172021 0.997236 49.681475 130.916555 0.572477 0.321710 -1.229345 -0.040925 0.068892 -0.000000 0.080131 0.022708 -0.010235 -0.006079 0.024734 0.018551 -0.028949 -0.000032 0.028981 20.193313 24.940882 8.445140 -3.248551 15.741481 -1.929804 19.897575 1.766926 11 H 7.210843 9.390626 11.928556 0.294948 0.668018 0.45762086E+01 0.40151800E+02 1.411263 1.368386 -1.234690 2.388622 0.997450 2.964839 8.578672 0.454950 1.534415 -0.659234 -0.002566 0.023166 0.016982 0.028838 -0.001312 0.002082 0.000641 -0.028505 0.035331 -0.020340 0.008341 0.011998 1.445611 1.176937 0.096919 0.007100 1.924527 0.078611 1.235368 0.001236 12 H 7.427932 8.376803 10.776744 0.311119 0.738622 0.51956397E+01 0.46028586E+02 1.413204 1.388238 -1.016180 2.517810 0.999837 2.535518 6.858705 0.497047 1.390978 -0.690700 0.010902 -0.014460 -0.031249 0.036117 -0.006684 -0.013079 0.002679 -0.018542 0.029056 -0.020923 0.003330 0.017593 1.417659 1.222208 -0.018492 -0.124867 1.310401 0.006358 1.720367 0.000515 13 H 7.649358 6.713020 12.137829 0.093530 0.869391 0.61229075E+01 0.55914663E+02 1.477039 1.423584 -0.690607 2.552587 0.999781 3.193416 8.468972 0.540379 1.241194 -0.718307 -0.007097 -0.032716 -0.012397 0.035699 -0.010530 -0.001245 -0.001589 -0.025368 0.021516 -0.020178 0.007082 0.013096 1.504240 1.233457 -0.122126 -0.051080 1.892181 0.297375 1.387081 0.000013 14 H 8.486362 7.859397 12.765647 0.075719 1.441488 0.11875330E+02 0.12573864E+03 1.947997 1.885313 -0.861886 2.430060 0.998652 3.608967 9.728411 0.515383 1.122413 -0.749719 0.007407 0.023706 0.029827 0.038814 0.007594 0.009566 0.000069 -0.010755 0.016728 -0.015623 0.003526 0.012097 1.952015 2.464905 0.338380 0.090183 1.806896 -0.029116 1.584244 0.002629 15 H 6.864963 8.197898 14.173778 0.131960 0.901435 0.66752774E+01 0.63168468E+02 1.597437 1.552410 -0.774966 2.515920 0.998627 3.451731 9.754847 0.478080 1.353863 -0.693092 -0.017654 0.019418 0.005863 0.026890 -0.006604 -0.010952 -0.001493 -0.003345 0.008714 -0.014164 0.002138 0.012027 1.619993 1.355085 -0.150826 -0.082102 1.967806 0.351061 1.537089 -0.000164 16 H 7.571327 6.823882 14.303560 0.145930 0.873129 0.60597781E+01 0.56092032E+02 1.576632 1.488517 -0.874138 2.480333 0.999173 3.346368 9.417983 0.482592 1.371140 -0.689442 0.007248 -0.015971 0.013414 0.022080 -0.000070 -0.006088 -0.003206 -0.001619 0.004743 -0.006928 -0.000260 0.007188 1.625607 1.485822 -0.310181 0.284287 1.657787 -0.399037 1.733212 -0.000030 17 H 5.429726 6.430731 14.598813 0.097233 0.951766 0.71488327E+01 0.68393234E+02 1.610545 1.570624 -0.700802 2.530242 0.999430 3.521783 9.806594 0.494752 1.294019 -0.705332 -0.003572 -0.002636 0.033812 0.034102 -0.007953 0.001857 -0.000121 0.004180 0.020886 -0.011762 0.003965 0.007797 1.629705 1.403994 0.022643 -0.082109 1.408428 -0.261655 2.076692 0.003063 18 H 5.766325 5.886863 13.185815 0.086669 0.977076 0.76079875E+01 0.74084282E+02 1.649058 1.627154 -0.874985 2.445802 0.997464 3.681743 10.414828 0.481982 1.305025 -0.702352 0.007944 -0.018737 -0.020909 0.029178 -0.007382 0.004057 0.003610 0.006386 -0.009290 -0.010344 0.000575 0.009769 1.662538 1.473190 -0.113733 -0.068547 1.966132 0.335619 1.548292 0.000195 19 H 18.812135 8.220324 13.758477 0.243670 0.678467 0.50066182E+01 0.44996284E+02 1.428224 1.432708 -1.287258 2.337825 0.995251 3.242689 9.544211 0.443273 1.537454 -0.657888 0.001722 0.025948 0.033094 0.042089 -0.002534 0.007494 0.008428 0.006574 -0.017246 -0.014687 0.004620 0.010067 1.436193 1.299816 -0.014645 0.034839 1.694360 0.207623 1.314402 -0.000490 20 H 17.572883 6.694679 14.228935 0.085573 1.650230 0.14545052E+02 0.16470669E+03 2.240260 2.167871 -1.281685 2.221476 0.995181 4.263791 12.543377 0.446403 1.211666 -0.723495 0.040828 0.009313 0.031454 0.052374 -0.008260 0.011550 0.004501 0.011085 0.013093 -0.016885 0.001158 0.015728 2.266646 2.013990 0.014043 0.245009 1.939441 -0.332307 2.846505 0.002560 21 H 17.698895 6.081499 12.809449 0.096016 1.007943 0.77965040E+01 0.76678284E+02 1.702183 1.660883 -0.971190 2.396854 0.996595 3.809224 10.965065 0.469380 1.326812 -0.696784 0.044865 -0.019383 -0.013333 0.050659 -0.013811 0.000248 0.003510 -0.000875 -0.032397 -0.012610 -0.006791 0.019401 1.722741 1.529031 -0.117407 -0.044756 2.140018 0.265589 1.499175 0.000045 22 H 16.397096 8.354465 13.390222 0.156857 0.738038 0.50450280E+01 0.44292298E+02 1.371637 1.333263 -0.858047 2.508112 0.999789 2.995909 8.023376 0.528010 1.321293 -0.700809 0.023510 0.014627 0.016242 0.032101 0.002138 0.005111 -0.003068 -0.005372 0.022490 -0.009237 -0.000429 0.009666 1.381702 1.190385 -0.019330 0.077821 1.596754 0.263950 1.357966 -0.000120 23 H 15.725970 6.965144 13.226372 0.150476 1.160903 0.87115504E+01 0.85701392E+02 1.701579 1.625859 -0.939518 2.422985 0.998827 3.248458 8.549612 0.547157 1.137893 -0.744225 0.018536 -0.035852 0.008534 0.041252 0.013841 -0.000020 -0.006603 -0.033727 0.018781 -0.025106 0.003824 0.021283 1.730245 1.856075 0.326974 -0.150095 1.884543 -0.296398 1.450118 0.000029 24 H 15.307184 8.388279 11.484054 0.069695 1.287636 0.98310459E+01 0.99615539E+02 1.822022 1.724407 -0.674065 2.525185 0.999549 3.506030 9.344397 0.532927 1.134256 -0.745321 -0.019563 0.019420 0.023588 0.036280 -0.000281 -0.009406 0.000392 -0.000637 -0.015390 -0.011547 0.002850 0.008697 1.865153 2.192365 -0.568624 0.097565 1.928708 -0.119626 1.474385 0.002529 25 H 15.940742 7.048776 11.028196 0.095967 1.182915 0.91543274E+01 0.91479496E+02 1.762068 1.702388 -0.640587 2.565874 0.999793 3.318701 8.897851 0.516282 1.187195 -0.733968 -0.000528 -0.030843 -0.020627 0.037108 0.010704 -0.005153 0.005919 -0.004707 0.021874 -0.017064 0.006742 0.010322 1.777477 1.439798 0.172421 0.101886 2.239958 0.364496 1.652673 0.000042 26 H 17.129098 8.370064 9.900717 0.310332 0.702987 0.49757605E+01 0.44558045E+02 1.468655 1.436263 -1.278091 2.388768 0.997208 2.869555 8.374241 0.439946 1.554676 -0.657410 0.000562 -0.018408 -0.031162 0.036197 0.008577 -0.005156 0.009047 -0.020643 0.027650 -0.020277 0.003514 0.016763 1.485216 1.219348 -0.012554 -0.087081 1.318812 0.065487 1.917489 -0.000020 27 H 16.975532 9.524743 10.924370 0.299366 0.572636 0.38216888E+01 0.32140563E+02 1.293479 1.267608 -1.037007 2.496683 0.999267 2.801319 8.005256 0.461915 1.576687 -0.653022 -0.007924 0.029872 0.010860 0.032757 -0.005141 -0.012495 -0.001211 -0.024432 0.001163 -0.020818 0.007525 0.013294 1.317755 1.121808 -0.098523 -0.017095 1.710560 0.034437 1.120898 -0.000088 28 H 10.307571 11.982512 5.368093 0.289573 0.649517 0.43121420E+01 0.37234906E+02 1.382644 1.325186 -1.227981 2.388861 0.998350 2.912230 8.328694 0.464469 1.527186 -0.660756 0.026965 0.012601 -0.010015 0.031403 0.000431 -0.008907 -0.004991 -0.007506 -0.030909 -0.015828 0.004715 0.011113 1.421228 1.854570 -0.115187 -0.299326 1.157562 0.076930 1.251553 0.000676 29 H 9.262462 11.365047 6.333344 0.298032 0.752424 0.53214402E+01 0.47346356E+02 1.422904 1.396980 -0.979706 2.524337 0.999935 2.561970 6.907221 0.500571 1.375253 -0.693829 -0.011769 -0.009282 0.036030 0.039024 -0.006821 -0.010290 -0.009901 -0.008205 0.013289 -0.018652 0.004737 0.013915 1.424802 1.268172 0.129757 -0.107659 1.605633 -0.217985 1.400602 0.000362 30 H 9.222926 12.906973 7.189903 0.075831 0.865468 0.59893399E+01 0.54489169E+02 1.477592 1.410070 -0.715116 2.529650 0.999909 3.276470 8.722453 0.540805 1.244899 -0.716520 -0.006200 -0.011803 0.024202 0.027632 -0.005256 0.000698 0.005255 -0.020652 0.007537 -0.013092 0.000338 0.012754 1.514314 1.211790 -0.020477 -0.070601 1.244227 -0.155670 2.086927 0.001488 31 H 3.343163 1.068056 6.132183 0.088176 1.113338 0.88274146E+01 0.88840062E+02 1.783873 1.736740 -0.862798 2.449811 0.997203 3.723179 10.561386 0.474967 1.281348 -0.708540 0.015507 0.015067 -0.033904 0.040211 0.000985 -0.009571 0.003165 -0.009857 -0.008047 -0.013151 0.004978 0.008173 1.818943 2.358206 0.301802 -0.153100 1.680814 -0.013099 1.417808 0.002645 32 H 15.380907 1.614248 6.935207 0.103029 0.969740 0.70733493E+01 0.66515492E+02 1.550161 1.494445 -0.548286 2.597014 0.999998 3.264794 8.594125 0.550101 1.184039 -0.731754 -0.004593 -0.028841 0.017650 0.034123 0.004408 0.003261 -0.009595 0.008268 0.020030 -0.014263 0.002651 0.011612 1.587080 1.519917 -0.029427 -0.333973 1.225447 -0.056911 2.015877 0.001037 33 H 2.188256 2.397073 6.085137 0.116014 0.922647 0.66456940E+01 0.62602967E+02 1.596961 1.527906 -0.817615 2.489506 0.999218 3.446587 9.609566 0.493591 1.317298 -0.700257 0.028944 0.011897 -0.000073 0.031294 0.003715 0.004697 -0.003021 0.002952 -0.008703 -0.008051 0.001820 0.006231 1.638875 1.641168 0.430308 0.061207 1.969117 -0.052514 1.306338 0.001524 34 H 14.148300 1.891253 5.562766 0.121988 0.893872 0.64560310E+01 0.59762452E+02 1.506228 1.464976 -0.843948 2.490398 0.999831 3.175373 8.487579 0.530783 1.246598 -0.717291 -0.014528 -0.002868 0.031531 0.034835 0.002860 -0.004263 0.011676 -0.004553 0.000549 -0.012969 0.000024 0.012945 1.515851 1.763301 -0.029070 -0.231873 1.200688 0.060443 1.583563 0.012204 35 H 15.239050 2.500330 4.642938 0.110627 1.163888 0.90599250E+01 0.91543999E+02 1.811917 1.738480 -0.897803 2.423711 0.998377 3.705691 10.446517 0.484568 1.250968 -0.714599 0.040246 0.002219 -0.002893 0.040410 0.014957 -0.009623 0.003327 0.002931 0.015499 -0.020773 0.005297 0.015476 1.858532 1.710687 0.481153 -0.045073 2.160152 -0.327309 1.704755 0.025396 36 H 13.042675 12.855022 12.405503 0.294943 0.668017 0.45762063E+01 0.40151825E+02 1.411272 1.368394 -1.234682 2.388626 0.997450 2.964847 8.578735 0.454945 1.534433 -0.659232 -0.019118 0.013334 -0.016982 0.028839 -0.012685 0.001559 0.001521 0.013258 0.035331 -0.020340 0.008341 0.011998 1.445620 1.834927 -0.261456 0.072436 1.266558 -0.031368 1.235375 0.001238 37 H 13.829169 12.179453 13.557315 0.311106 0.738658 0.51960077E+01 0.46032964E+02 1.413296 1.388325 -1.016188 2.517807 0.999836 2.535591 6.859133 0.497008 1.391054 -0.690686 0.007484 -0.016490 0.031249 0.036117 -0.011415 -0.003903 -0.012766 -0.001171 0.029056 -0.020923 0.003331 0.017592 1.417752 1.274766 -0.047080 -0.054148 1.257996 -0.112710 1.720493 0.000507 38 H 15.184376 11.189191 12.196230 0.093532 0.869391 0.61229156E+01 0.55914760E+02 1.477039 1.423584 -0.690605 2.552588 0.999781 3.193418 8.468981 0.540379 1.241193 -0.718306 0.032125 -0.009416 0.012397 0.035699 -0.016367 -0.001991 -0.000333 -0.003932 0.021516 -0.020178 0.007082 0.013096 1.504240 1.638879 -0.342942 0.236718 1.486759 -0.187095 1.387081 0.000012 39 H 13.777290 11.002469 11.568412 0.075719 1.441485 0.11875290E+02 0.12573804E+03 1.947988 1.885306 -0.861893 2.430056 0.998652 3.608965 9.728381 0.515386 1.122408 -0.749720 -0.024361 0.004835 -0.029827 0.038813 -0.000398 0.004637 0.008370 0.018593 0.016727 -0.015624 0.003526 0.012098 1.952006 2.241697 0.459941 0.017567 2.030081 0.093125 1.584239 0.002631 40 H 14.255556 12.588275 10.160281 0.131963 0.901434 0.66752705E+01 0.63168365E+02 1.597434 1.552407 -0.774965 2.515921 0.998627 3.451727 9.754822 0.478081 1.353859 -0.693093 -0.008608 0.024792 -0.005862 0.026891 -0.004987 -0.006550 -0.008903 -0.009283 0.008713 -0.014164 0.002138 0.012026 1.619989 1.700913 -0.339184 0.269026 1.621968 -0.240016 1.537086 -0.000165 41 H 15.124341 11.310745 10.030499 0.145932 0.873134 0.60598250E+01 0.56092549E+02 1.576635 1.488519 -0.874139 2.480331 0.999173 3.346378 9.418004 0.482593 1.371134 -0.689443 0.010559 -0.014004 -0.013413 0.022080 -0.000718 -0.005727 -0.003813 0.000760 0.004743 -0.006928 -0.000260 0.007188 1.625610 1.357864 -0.240487 -0.214453 1.785749 0.440524 1.733216 -0.000032 42 H 16.493955 13.003429 9.735246 0.097233 0.951768 0.71488497E+01 0.68393443E+02 1.610548 1.570626 -0.700803 2.530241 0.999430 3.521789 9.806617 0.494751 1.294019 -0.705332 0.004023 0.001876 -0.033812 0.034102 -0.002558 0.000782 0.001688 -0.015630 0.020885 -0.011762 0.003965 0.007797 1.629707 1.426438 0.010420 -0.269057 1.385988 0.053045 2.076696 0.003062 43 H 16.810575 12.447692 11.148244 0.086671 0.977082 0.76080432E+01 0.74084935E+02 1.649061 1.627157 -0.874981 2.445802 0.997464 3.681755 10.414858 0.481983 1.305020 -0.702353 0.012654 -0.015938 0.020909 0.029178 -0.001322 0.005111 0.001836 -0.015867 -0.009289 -0.010344 0.000575 0.009769 1.662540 1.757811 -0.268753 0.261951 1.681516 -0.220729 1.548294 0.000194 44 H 8.521388 2.107113 10.575582 0.243667 0.678459 0.50065389E+01 0.44995415E+02 1.428217 1.432701 -1.287263 2.337825 0.995251 3.242669 9.544151 0.443272 1.537464 -0.657886 -0.023611 0.010899 -0.033095 0.042090 0.001387 0.010986 0.002550 -0.007824 -0.017246 -0.014687 0.004620 0.010067 1.436185 1.591783 -0.173670 0.198994 1.402377 -0.068712 1.314396 -0.000489 45 H 10.453944 2.465678 10.105124 0.085573 1.650247 0.14545239E+02 0.16470940E+03 2.240277 2.167887 -1.281695 2.221470 0.995181 4.263819 12.543497 0.446401 1.211668 -0.723494 -0.027708 -0.031400 -0.031453 0.052374 0.000175 0.009478 0.007991 -0.019892 0.013093 -0.016886 0.001158 0.015728 2.266664 1.968310 0.038932 -0.174641 1.985152 0.374116 2.846530 0.002561 46 H 10.932160 2.061724 11.524610 0.096018 1.007948 0.77965545E+01 0.76678892E+02 1.702186 1.660886 -0.971188 2.396854 0.996595 3.809235 10.965099 0.469380 1.326809 -0.696785 -0.004438 -0.048671 0.013333 0.050659 -0.007859 0.003201 -0.001461 -0.022731 -0.032396 -0.012610 -0.006791 0.019401 1.722745 1.901607 -0.320331 0.211830 1.767450 -0.166339 1.499178 0.000045 47 H 9.558729 4.292138 10.943837 0.156863 0.738037 0.50450207E+01 0.44292191E+02 1.371631 1.333258 -0.858049 2.508110 0.999789 2.995905 8.023346 0.528014 1.321285 -0.700811 -0.024091 -0.013651 -0.016242 0.032101 -0.001096 -0.000250 0.005956 0.006505 0.022490 -0.009237 -0.000429 0.009666 1.381695 1.487536 -0.181178 0.269018 1.299589 -0.057908 1.357961 -0.000116 48 H 11.099825 4.216986 11.107687 0.150488 1.160884 0.87113733E+01 0.85699072E+02 1.701544 1.625828 -0.939509 2.422988 0.998827 3.248438 8.549484 0.547171 1.137873 -0.744230 0.022618 -0.033427 -0.008533 0.041252 -0.006659 -0.005808 0.003140 0.041549 0.018780 -0.025105 0.003823 0.021282 1.730209 2.152669 0.165399 -0.332075 1.587867 0.009958 1.450091 0.000038 49 H 10.050351 5.265461 12.850005 0.069692 1.287657 0.98312604E+01 0.99618429E+02 1.822058 1.724438 -0.674065 2.525185 0.999549 3.506060 9.344564 0.532916 1.134272 -0.745317 -0.007698 0.026468 -0.023587 0.036279 -0.000420 -0.004156 -0.008448 -0.000126 -0.015389 -0.011548 0.002851 0.008697 1.865191 1.511355 -0.197699 -0.058390 2.609807 0.142904 1.474410 0.002528 50 H 10.923651 4.068377 13.305863 0.095965 1.182928 0.91544601E+01 0.91481224E+02 1.762087 1.702405 -0.640587 2.565874 0.999793 3.318723 8.897952 0.516276 1.187202 -0.733966 0.027338 -0.014289 0.020627 0.037108 0.003829 0.002733 -0.007357 0.020538 0.021875 -0.017064 0.006742 0.010322 1.777497 2.201774 -0.242584 0.368836 1.478025 -0.084869 1.652690 0.000026 51 H 9.194905 3.656762 14.433342 0.310330 0.702986 0.49757546E+01 0.44557997E+02 1.468657 1.436265 -1.278092 2.388768 0.997208 2.869557 8.374258 0.439945 1.554681 -0.657409 0.015896 -0.009298 0.031163 0.036198 -0.004019 0.005479 -0.008855 0.025609 0.027650 -0.020277 0.003514 0.016763 1.485218 1.285511 -0.048589 0.015858 1.252651 -0.107797 1.917491 -0.000026 52 H 8.254329 4.343919 13.409689 0.299363 0.572634 0.38216777E+01 0.32140442E+02 1.293477 1.267606 -1.037005 2.496684 0.999267 2.801313 8.005232 0.461915 1.576688 -0.653022 -0.022443 0.021247 -0.010860 0.032758 -0.013052 -0.007040 -0.010394 0.004615 0.001163 -0.020818 0.007525 0.013294 1.317753 1.493093 -0.300747 0.022065 1.339271 -0.031484 1.120896 -0.000086 53 H 6.815967 9.908328 2.743260 0.289573 0.649514 0.43121152E+01 0.37234625E+02 1.382642 1.325184 -1.227973 2.388867 0.998351 2.912218 8.328661 0.464468 1.527191 -0.660756 -0.023963 -0.017652 0.010015 0.031403 -0.002919 -0.008643 -0.005435 0.004796 -0.030908 -0.015828 0.004715 0.011113 1.421226 1.220255 0.230297 -0.075613 1.791873 -0.299662 1.251551 0.000679 54 H 7.858107 10.530791 1.778009 0.298024 0.752435 0.53215515E+01 0.47347698E+02 1.422934 1.397009 -0.979709 2.524336 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0.103031 0.969738 0.70733262E+01 0.66515209E+02 1.550158 1.494441 -0.548288 2.597014 0.999998 3.264788 8.594100 0.550102 1.184037 -0.731755 0.027524 -0.009762 -0.017650 0.034123 0.005864 -0.006866 0.007454 0.002921 0.020029 -0.014263 0.002651 0.011612 1.587076 1.268092 0.107729 -0.209721 1.477266 -0.266070 2.015871 0.001030 58 H 19.117370 12.453801 2.026216 0.116014 0.922650 0.66457200E+01 0.62603259E+02 1.596962 1.527907 -0.817615 2.489505 0.999218 3.446593 9.609579 0.493592 1.317295 -0.700258 -0.024292 -0.019728 0.000073 0.031294 0.003255 -0.000406 0.005570 0.004640 -0.008704 -0.008051 0.001820 0.006231 1.638876 2.255592 0.095659 -0.016841 1.354697 0.078869 1.306339 0.001516 59 H 13.840945 1.708669 2.548587 0.121989 0.893865 0.64559588E+01 0.59761550E+02 1.506213 1.464962 -0.843948 2.490398 0.999831 3.175354 8.487481 0.530789 1.246588 -0.717293 0.009467 0.011387 -0.031531 0.034835 -0.000362 0.008215 -0.009329 0.007274 0.000549 -0.012969 0.000023 0.012946 1.515835 1.304970 0.220552 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0.76080511E+01 0.74085038E+02 1.649062 1.627158 -0.874982 2.445801 0.997464 3.681757 10.414869 0.481983 1.305020 -0.702353 -0.007944 0.018736 0.020908 0.029177 -0.007382 0.004057 0.003610 0.006386 -0.009290 -0.010344 0.000575 0.009769 1.662541 1.473194 -0.113733 -0.068547 1.966136 0.335619 1.548294 0.000188 69 H 4.691658 5.742087 2.464229 0.243669 0.678462 0.50065747E+01 0.44995819E+02 1.428222 1.432706 -1.287268 2.337822 0.995251 3.242680 9.544193 0.443272 1.537462 -0.657886 -0.001721 -0.025948 -0.033095 0.042090 -0.002534 0.007494 0.008428 0.006574 -0.017245 -0.014687 0.004620 0.010067 1.436190 1.299814 -0.014645 0.034839 1.694356 0.207622 1.314400 -0.000489 70 H 5.930910 7.267732 1.993771 0.085571 1.650228 0.14545048E+02 0.16470692E+03 2.240276 2.167886 -1.281680 2.221480 0.995181 4.263797 12.543475 0.446396 1.211683 -0.723491 -0.040827 -0.009312 -0.031454 0.052373 -0.008260 0.011551 0.004501 0.011085 0.013092 -0.016885 0.001157 0.015728 2.266662 2.014006 0.014043 0.245014 1.939454 -0.332311 2.846527 0.002559 71 H 5.804898 7.880912 3.413257 0.096017 1.007947 0.77965374E+01 0.76678664E+02 1.702183 1.660883 -0.971177 2.396858 0.996595 3.809228 10.965066 0.469381 1.326807 -0.696785 -0.044864 0.019383 0.013333 0.050658 -0.013810 0.000248 0.003510 -0.000874 -0.032397 -0.012610 -0.006791 0.019401 1.722742 1.529032 -0.117408 -0.044757 2.140018 0.265589 1.499175 0.000043 72 H 7.106697 5.607946 2.832484 0.156857 0.738044 0.50450740E+01 0.44292801E+02 1.371644 1.333268 -0.858040 2.508112 0.999789 2.995921 8.023417 0.528009 1.321292 -0.700809 -0.023510 -0.014627 -0.016242 0.032101 0.002137 0.005111 -0.003068 -0.005372 0.022490 -0.009237 -0.000429 0.009666 1.381708 1.190390 -0.019327 0.077823 1.596765 0.263953 1.357971 -0.000127 73 H 7.777823 6.997267 2.996334 0.150461 1.160958 0.87121030E+01 0.85708556E+02 1.701671 1.625942 -0.939545 2.422974 0.998826 3.248529 8.550005 0.547125 1.137937 -0.744215 -0.018535 0.035852 -0.008533 0.041252 0.013840 -0.000019 -0.006603 -0.033728 0.018779 -0.025106 0.003823 0.021283 1.730342 1.856183 0.327003 -0.150109 1.884652 -0.296424 1.450190 0.000023 74 H 8.196609 5.574132 4.738652 0.069682 1.287694 0.98316334E+01 0.99623555E+02 1.822130 1.724501 -0.674072 2.525185 0.999549 3.506105 9.344870 0.532890 1.134312 -0.745307 0.019564 -0.019420 -0.023588 0.036280 -0.000281 -0.009407 0.000391 -0.000639 -0.015388 -0.011548 0.002851 0.008697 1.865267 2.192510 -0.568680 0.097575 1.928828 -0.119639 1.474462 0.002521 75 H 7.563051 6.913635 5.194510 0.095960 1.182929 0.91544630E+01 0.91481259E+02 1.762089 1.702407 -0.640585 2.565874 0.999793 3.318723 8.897952 0.516276 1.187204 -0.733966 0.000529 0.030843 0.020626 0.037108 0.010704 -0.005154 0.005919 -0.004708 0.021876 -0.017064 0.006742 0.010322 1.777499 1.439811 0.172421 0.101886 2.239994 0.364505 1.652692 0.000041 76 H 6.374695 5.592347 6.321989 0.310331 0.702982 0.49757224E+01 0.44557639E+02 1.468653 1.436261 -1.278096 2.388768 0.997208 2.869546 8.374221 0.439945 1.554683 -0.657409 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1.422905 1.396981 -0.979706 2.524336 0.999935 2.561971 6.907227 0.500571 1.375254 -0.693829 0.011770 0.009282 -0.036030 0.039023 -0.006821 -0.010291 -0.009900 -0.008206 0.013289 -0.018652 0.004737 0.013915 1.424803 1.268172 0.129758 -0.107659 1.605634 -0.217985 1.400603 0.000365 80 H 14.280867 1.055438 9.032803 0.075833 0.865470 0.59893570E+01 0.54489368E+02 1.477594 1.410072 -0.715117 2.529650 0.999909 3.276475 8.722472 0.540805 1.244898 -0.716520 0.006201 0.011803 -0.024202 0.027632 -0.005256 0.000697 0.005255 -0.020652 0.007537 -0.013092 0.000338 0.012754 1.514317 1.211791 -0.020477 -0.070602 1.244228 -0.155670 2.086931 0.001488 81 H 20.160630 12.894355 10.090523 0.088179 1.113344 0.88274824E+01 0.88840908E+02 1.783878 1.736744 -0.862799 2.449809 0.997203 3.723193 10.561433 0.474967 1.281345 -0.708541 -0.015507 -0.015066 0.033905 0.040212 0.000985 -0.009571 0.003165 -0.009857 -0.008047 -0.013152 0.004978 0.008173 1.818948 2.358213 0.301803 -0.153100 1.680818 -0.013100 1.417811 0.002650 82 H 8.122886 12.348163 9.287499 0.103032 0.969743 0.70733711E+01 0.66515719E+02 1.550160 1.494444 -0.548287 2.597013 0.999998 3.264797 8.594122 0.550103 1.184034 -0.731756 0.004593 0.028841 -0.017649 0.034124 0.004408 0.003261 -0.009595 0.008268 0.020029 -0.014263 0.002651 0.011612 1.587079 1.519917 -0.029427 -0.333973 1.225447 -0.056911 2.015875 0.001037 83 H 21.315537 11.565338 10.137569 0.116015 0.922655 0.66457645E+01 0.62603758E+02 1.596964 1.527909 -0.817619 2.489502 0.999218 3.446601 9.609595 0.493593 1.317290 -0.700259 -0.028944 -0.011897 0.000073 0.031294 0.003715 0.004697 -0.003021 0.002952 -0.008704 -0.008051 0.001820 0.006231 1.638878 1.641171 0.430309 0.061207 1.969122 -0.052514 1.306341 0.001524 84 H 9.355493 12.071158 10.659940 0.121993 0.893858 0.64558704E+01 0.59760352E+02 1.506184 1.464935 -0.843946 2.490398 0.999831 3.175327 8.487300 0.530805 1.246559 -0.717299 0.014528 0.002869 -0.031531 0.034835 0.002859 -0.004263 0.011677 -0.004555 0.000548 -0.012969 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0.999536 28.812374 81.706980 0.590653 0.433945 -1.060350 0.017119 0.014725 -0.005659 0.023279 -0.030960 0.108121 0.016792 -0.202875 0.066020 -0.177167 0.082088 0.095079 12.432104 17.822244 4.340450 -6.986828 8.284468 -2.440304 11.189598 0.000251 113 C 18.379962 8.442006 6.205185 0.062485 44.841997 0.47959905E+03 0.11470112E+05 10.829341 7.424441 0.887264 2.235951 0.999501 28.828462 81.588595 0.594205 0.431003 -1.062939 -0.004291 -0.015026 0.019062 0.024648 -0.002361 0.002520 -0.070527 0.216107 0.185020 -0.161217 0.076010 0.085206 13.541863 6.391615 -1.002774 -0.238450 24.653661 6.209547 9.580313 -0.008354 114 C 18.396810 12.105207 7.167192 0.020538 35.994611 0.52801190E+03 0.12956843E+05 9.418638 7.853100 0.583191 2.124625 0.999895 30.075952 86.691775 0.569877 0.437996 -1.056906 -0.006752 -0.019895 -0.000914 0.021029 -0.003642 -0.007357 -0.049341 0.248417 0.212859 -0.169896 0.077398 0.092498 9.972111 6.799497 -0.029665 0.241784 15.070383 2.760941 8.046452 0.000874 115 C 16.666386 10.051110 7.459200 0.017837 36.936336 0.54709324E+03 0.13538352E+05 9.573718 7.989329 0.654120 2.145664 0.999800 30.290659 87.542843 0.565732 0.437513 -1.057698 0.018265 0.007727 -0.004684 0.020378 -0.039276 0.085790 0.014480 -0.201253 0.165911 -0.169355 0.080106 0.089249 10.091270 14.135035 -0.478964 -3.416187 6.573764 -0.272347 9.565012 0.000479 116 C 17.534282 10.722210 5.097174 0.070574 42.186752 0.49612512E+03 0.11960855E+05 10.417776 7.547900 0.891008 2.235394 0.999603 28.956914 82.159731 0.589987 0.430618 -1.063658 -0.007318 0.005907 -0.008265 0.012520 0.042370 -0.106147 0.055038 -0.041080 -0.239226 -0.168285 0.077603 0.090682 12.670111 12.450932 -3.413557 7.331249 8.671403 -4.145332 16.887999 0.001442 117 C 7.559811 7.483102 12.556374 0.021859 19.216057 0.27279327E+03 0.57793290E+04 6.376038 5.563591 0.103951 2.058006 0.999781 25.862445 73.501678 0.679445 0.425508 -1.045408 -0.129242 0.072726 -0.006926 0.148460 -0.026656 0.051015 -0.025015 -0.087237 0.050078 -0.080433 0.005600 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0.047190 -0.076497 0.001110 -0.108098 0.108596 -0.123178 0.037005 0.086173 8.371387 7.702588 0.762239 -1.357604 8.512567 -1.395689 8.899006 0.040165 200 N 14.101265 1.941075 10.549626 -0.539611 27.518353 0.45781967E+03 0.10766501E+05 7.442181 6.735910 0.178399 2.078564 0.996238 29.252232 80.708542 0.700804 0.371646 -1.108816 0.040587 -0.142733 -0.051143 0.156957 -0.032752 -0.062604 -0.031724 -0.036619 -0.056334 -0.093724 0.043711 0.050013 7.711685 7.664136 0.255037 -0.377445 7.984265 1.606918 7.486653 0.042868 201 N 16.377125 11.877457 1.304306 -0.398789 52.086725 0.63071802E+03 0.15964875E+05 11.541252 8.213590 0.289677 2.067661 0.999035 31.175663 87.355582 0.603273 0.401109 -1.094993 -0.015947 -0.014142 -0.009765 0.023444 0.002123 0.016350 -0.066745 0.031777 -0.242321 -0.114573 0.052068 0.062505 14.315048 9.304751 -1.445450 -4.047048 8.922272 5.922004 24.718122 0.028809 202 N 13.872639 1.605780 13.447001 -0.417795 46.728714 0.58515593E+03 0.14519058E+05 10.609587 7.826970 0.599077 2.159790 0.999758 30.862345 85.283548 0.628771 0.392597 -1.102206 0.015288 -0.037541 0.005656 0.040928 -0.047627 0.056334 0.066275 0.088245 0.126686 -0.127745 0.034219 0.093526 12.853566 16.120558 6.598270 -6.380086 10.894320 -4.665079 11.545820 0.038643 203 N 16.502491 13.373649 13.967750 -0.361783 47.629180 0.56823931E+03 0.14002848E+05 10.841422 7.793048 0.452541 2.142693 0.998568 29.706540 81.933571 0.620164 0.400788 -1.096017 -0.004085 0.002951 0.012916 0.013864 0.076434 -0.042201 0.032018 -0.095657 0.154255 -0.130970 0.058150 0.072820 13.405848 19.231184 -8.224320 5.425867 11.340158 -3.236274 9.646202 0.040572 204 N 7.414634 10.586852 15.512151 -0.443456 34.520987 0.56792876E+03 0.13957533E+05 8.487119 7.596918 0.840636 2.202057 0.998658 31.847695 86.990877 0.654002 0.381077 -1.112766 -0.098011 0.037823 -0.020131 0.106967 0.127951 -0.054889 0.024634 -0.206712 0.255513 -0.218961 0.096986 0.121975 8.694081 10.175811 -1.831130 1.843942 8.175645 -0.717002 7.730788 0.000774 205 N 17.375882 9.706784 15.977743 -0.430532 33.795380 0.54992859E+03 0.13391964E+05 8.335370 7.443807 0.978642 2.256802 0.999379 31.332504 84.885737 0.665661 0.377846 -1.116370 0.067106 0.060969 -0.037625 0.098163 -0.130129 0.071530 0.078349 0.013986 0.228822 -0.208030 0.092037 0.115992 8.517531 6.797073 1.778414 -1.018006 10.219659 -1.524077 8.535863 0.000781 206 N 19.038664 10.309123 12.288700 -0.408814 47.569452 0.62403661E+03 0.15707170E+05 10.754853 8.095095 0.596849 2.166819 0.999633 30.716480 85.001029 0.617950 0.393790 -1.103308 0.001376 0.004722 0.006381 0.008056 0.009336 -0.001607 -0.080618 0.081809 -0.163379 -0.117333 0.045960 0.071372 13.027485 6.742600 -0.137318 0.032280 16.847634 8.498483 15.492221 0.034701 207 N 9.606030 1.363535 3.499238 -0.576433 32.085890 0.56032563E+03 0.13844129E+05 8.384320 7.558094 -0.136337 1.959867 0.996970 30.784350 86.737619 0.648434 0.382310 -1.102248 -0.067077 0.064194 0.083473 0.124852 -0.093343 -0.026550 -0.004357 0.030569 0.223471 -0.133866 0.047134 0.086732 8.971570 9.184329 -1.920994 -1.534213 8.402898 2.100501 9.327484 0.045061 208 N 14.327609 12.220284 5.040395 -0.319843 30.732631 0.55076186E+03 0.13555630E+05 8.244702 7.602535 -0.172670 1.972688 0.998042 28.723841 80.898095 0.632362 0.393536 -1.093798 -0.119868 0.046889 0.079629 0.151353 0.021198 0.052726 0.018338 -0.072545 -0.279036 -0.115569 0.021007 0.094562 8.610891 8.274116 0.839321 0.028623 10.710354 1.612455 6.848205 0.061207 209 N 14.532534 10.245787 2.702703 -0.548006 30.533826 0.55028553E+03 0.13528392E+05 8.068253 7.472198 -0.087764 1.989438 0.996436 30.040207 84.300619 0.654799 0.380487 -1.104084 -0.093591 -0.028935 0.066655 0.118488 -0.019810 -0.035616 -0.067713 0.137930 0.108602 -0.123183 0.037007 0.086177 8.371497 8.967733 0.073243 -1.875077 7.247639 -0.524658 8.899120 0.040176 210 N 16.289028 3.240714 13.784433 -0.539609 27.518206 0.45781633E+03 0.10766400E+05 7.442148 6.735880 0.178404 2.078568 0.996238 29.252119 80.708071 0.700807 0.371645 -1.108817 0.105933 -0.103913 0.051144 0.156956 -0.033148 -0.057803 -0.039803 -0.035169 -0.056335 -0.093723 0.043710 0.050013 7.711649 8.125243 0.003865 1.230629 7.523090 -1.100077 7.486615 0.042859 211 N 14.593654 0.791574 4.055676 -0.050762 30.423987 0.41847790E+03 0.95017605E+04 8.078294 6.575867 0.696293 2.307043 0.999687 24.102332 62.697785 0.696161 0.387494 -1.111268 -0.087281 0.146928 -0.000000 0.170897 0.052065 0.034142 0.020282 0.056716 0.245970 -0.100282 -0.000764 0.101046 9.127761 8.393374 1.418505 4.817315 6.848176 2.861724 12.141732 0.426843 212 N 8.910139 13.170837 12.167029 -0.050795 30.424627 0.41848884E+03 0.95020911E+04 8.078478 6.576011 0.696203 2.307008 0.999687 24.102618 62.699233 0.696143 0.387501 -1.111260 0.087279 -0.146923 0.000000 0.170892 0.052069 0.034137 0.020280 0.056721 0.245970 -0.100287 -0.000756 0.101043 9.127972 8.393583 1.418553 4.817446 6.848326 2.861788 12.142007 0.426826 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 13.165877 The total net atomic charge of the unit cell is 0.000003 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= 88228 The rms potential error without charges in kcal/mol is= 6.28269 The rms potential error with partial charges in kcal/mol is= 2.16617 The RRMSE value at monopole order= 0.34478 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.16110 The RRMSE value at monopole order with cloud penetration is= 0.34398 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.78472 The RRMSE value at dipole order= 0.12490 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.78222 The RRMSE value at dipole order with cloud penetration= 0.12450 ****************************************************** 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.