132 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.939000 0.000000 0.000000 }, { 1.429601 13.013712 0.000000 }, { 4.635956 0.588621 12.935763 }] Co 4.477225 10.729938 2.199338 0.690940 Co 4.602749 10.967750 4.937451 0.673174 Co 14.527332 2.872395 10.736425 0.690936 Co 14.401808 2.634583 7.998312 0.673663 H 13.218244 10.554634 2.184850 0.119075 H 11.096055 10.216547 0.989586 0.115791 H 8.806198 10.232811 1.003815 0.115559 H 8.779410 11.057114 4.933700 0.119015 H 10.935048 11.357338 6.154836 0.116827 H 13.233157 11.441227 6.110854 0.119674 H 3.718552 2.256831 5.182067 0.121528 H 4.056890 4.514479 6.206579 0.115636 H 4.366979 6.771939 5.968561 0.118780 H 4.074478 6.415619 1.941658 0.122790 H 3.612736 4.200615 0.939136 0.114101 H 3.320451 1.940252 1.199145 0.106364 H 2.565986 12.331260 0.531660 0.092570 H 6.004640 12.741387 11.489545 0.128479 H 7.579136 9.223510 10.854399 0.125738 H 3.877901 8.762485 0.007761 0.091860 H 6.165362 13.045126 9.184392 0.116126 H 5.269570 12.958113 7.071982 0.094493 H 6.051206 9.220169 6.777046 0.096645 H 7.139221 9.239169 8.824778 0.124074 H 5.786313 3.047699 10.750913 0.119035 H 7.908502 3.385786 11.946177 0.115759 H 10.198359 3.369522 11.931948 0.115512 H 10.225147 2.545219 8.002063 0.118984 H 8.069509 2.244995 6.780927 0.116778 H 5.771400 2.161106 6.824909 0.119639 H 15.286005 11.345502 7.753696 0.121491 H 14.947667 9.087854 6.729184 0.115584 H 14.637578 6.830394 6.967202 0.118761 H 14.930079 7.186714 10.994105 0.122755 H 15.391821 9.401718 11.996627 0.114069 H 15.684106 11.662081 11.736618 0.106335 H 16.438571 1.271073 12.404103 0.092493 H 12.999917 0.860946 1.446218 0.128401 H 11.425421 4.378823 2.081364 0.125654 H 10.490700 4.251227 -0.007761 0.091766 H 12.839195 0.557207 3.751371 0.116063 H 13.734987 0.644220 5.863781 0.094431 H 12.953351 4.382164 6.158717 0.096578 H 11.865336 4.363164 4.110985 0.124014 C 14.925704 10.998503 4.103224 0.567261 C 13.448746 10.973417 4.123921 -0.022865 C 12.741969 10.721384 2.989455 -0.161939 C 11.327118 10.697848 2.958409 0.087401 C 10.627351 10.409265 1.792897 -0.151924 C 9.275791 10.407427 1.809713 -0.103367 C 8.540094 10.656492 2.993336 -0.005715 C 9.256616 10.907165 4.126508 -0.161872 C 10.642029 10.955780 4.165316 0.088499 C 11.390798 11.206800 5.334709 -0.141383 C 12.753089 11.239811 5.316599 -0.117914 C 7.065892 10.668969 3.010152 0.584674 C 3.308303 0.396038 3.383996 0.575987 C 3.488727 1.876795 3.236528 -0.018257 C 3.689645 2.660213 4.323132 -0.153307 C 3.853596 4.038685 4.215765 0.084787 C 4.050534 4.893848 5.334709 -0.125340 C 4.227346 6.229440 5.200177 -0.117173 C 4.205131 6.814992 3.911775 -0.017548 C 4.044739 6.022942 2.807061 -0.169724 C 3.835136 4.625833 2.933831 0.086758 C 3.631826 3.815923 1.808420 -0.152631 C 3.460914 2.482692 1.966236 -0.112308 C 4.359782 8.284213 3.768188 0.581841 C 7.375827 12.190535 12.882726 0.068355 C 6.702427 12.128220 11.684875 -0.196235 C 7.072778 11.123773 10.745738 0.115718 C 7.597012 10.057527 11.308444 -0.193457 C 8.173160 10.151003 12.561919 0.098065 C 6.466661 11.092429 9.399125 0.104709 C 6.070680 12.201933 8.757512 -0.185162 C 5.528371 12.144248 7.489807 0.105229 C 6.001711 10.003237 7.312587 0.088909 C 6.620734 9.986809 8.553126 -0.194308 C 4.078853 2.603830 8.832539 0.567283 C 5.555811 2.628916 8.811842 -0.022881 C 6.262588 2.880949 9.946308 -0.161993 C 7.677439 2.904485 9.977354 0.087373 C 8.377206 3.193068 11.142866 -0.151993 C 9.728766 3.194906 11.126050 -0.103411 C 10.464463 2.945841 9.942427 -0.005738 C 9.747941 2.695168 8.809255 -0.161901 C 8.362528 2.646553 8.770447 0.088469 C 7.613759 2.395533 7.601054 -0.141434 C 6.251468 2.362522 7.619164 -0.117980 C 11.938665 2.933364 9.925611 0.584658 C 15.696254 13.206295 9.551767 0.575915 C 15.515830 11.725538 9.699235 -0.018274 C 15.314912 10.942120 8.612631 -0.153396 C 15.150961 9.563648 8.719998 0.084756 C 14.954023 8.708485 7.601054 -0.125443 C 14.777211 7.372893 7.735586 -0.117189 C 14.799426 6.787341 9.023988 -0.017555 C 14.959818 7.579391 10.128702 -0.169758 C 15.169421 8.976500 10.001932 0.086736 C 15.372731 9.786410 11.127343 -0.152690 C 15.543643 11.119641 10.969527 -0.112370 C 14.644775 5.318120 9.167575 0.581767 C 11.628730 1.411798 0.053037 0.068274 C 12.302130 1.474113 1.250888 -0.196366 C 11.931779 2.478560 2.190025 0.115690 C 11.407545 3.544806 1.627319 -0.193547 C 10.831397 3.451330 0.373844 0.098001 C 12.537896 2.509904 3.536638 0.104585 C 12.933877 1.400400 4.178251 -0.185237 C 13.476186 1.458085 5.445956 0.105056 C 13.002846 3.599096 5.623176 0.088789 C 12.383823 3.615524 4.382637 -0.194323 N 3.653459 10.653719 0.329862 -0.177381 N 5.354620 11.034444 6.837844 -0.180481 N 15.351098 2.948614 12.605901 -0.177446 N 13.649937 2.567889 6.097919 -0.180590 O 2.548743 10.876735 2.974449 -0.537277 O 15.539176 11.134493 5.192803 -0.477519 O 6.490193 10.740332 4.112279 -0.527872 O 6.460229 10.607760 1.893796 -0.479813 O 4.573672 12.746583 2.308904 -0.510071 O 4.763709 12.936591 4.534114 -0.481918 O 4.457244 8.964698 4.832025 -0.501462 O 4.369760 8.778032 2.603064 -0.499595 O 16.455814 2.725598 9.961314 -0.537321 O 3.465381 2.467840 7.742960 -0.477844 O 12.514364 2.862001 8.823484 -0.527759 O 12.544328 2.994573 11.041967 -0.479867 O 14.430885 0.855750 10.626859 -0.510163 O 14.240848 0.665742 8.401649 -0.482004 O 14.547313 4.637635 8.103738 -0.501591 O 14.634797 4.824301 10.332699 -0.499612 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 4.477225 10.729938 2.199338 0.690940 131.845963 0.26010352E+04 0.88906035E+05 20.057762 15.927356 0.533819 1.998291 0.994846 51.239585 139.946071 0.489946 0.365740 -1.182515 0.002751 -0.002047 -0.016633 0.016983 0.001670 -0.033727 -0.025676 -0.012368 -0.581737 -0.199967 0.092974 0.106993 25.287994 29.085772 0.129343 4.351885 24.164511 -1.160088 22.613699 -1.021491 2 Co 4.602749 10.967750 4.937451 0.673174 108.746290 0.20702124E+04 0.67354354E+05 18.754387 15.012844 0.602522 2.016084 0.995113 51.440963 140.567565 0.461119 0.408265 -1.141604 0.005224 -0.001083 0.006607 0.008492 0.001008 -0.039476 -0.017304 -0.024271 -0.601251 -0.206629 0.092844 0.113785 23.695384 25.467152 0.618850 1.830804 23.714506 -0.443943 21.904494 1.031165 3 Co 14.527332 2.872395 10.736425 0.690936 131.833653 0.26006594E+04 0.88891458E+05 20.058538 15.927758 0.533794 1.998273 0.994849 51.236147 139.942928 0.489861 0.365811 -1.182438 -0.002720 0.002055 0.016763 0.017106 0.001593 -0.033629 -0.025415 -0.012602 -0.581447 -0.199811 0.092887 0.106923 25.289499 29.087807 0.129528 4.352555 24.165590 -1.160052 22.615101 -1.020466 4 Co 14.401808 2.634583 7.998312 0.673663 108.721204 0.20695656E+04 0.67327829E+05 18.751830 15.010676 0.602738 2.016230 0.995111 51.428624 140.526596 0.461146 0.408275 -1.141602 -0.005425 0.001010 -0.006766 0.008731 0.000003 -0.039003 -0.016495 -0.026051 -0.602066 -0.206712 0.092291 0.114421 23.692549 25.464086 0.618903 1.831030 23.711807 -0.443969 21.901754 1.023064 5 H 13.218244 10.554634 2.184850 0.119075 1.171958 0.89624110E+01 0.90423405E+02 1.828234 1.744209 -1.156300 2.328683 0.996445 3.596173 10.170336 0.476921 1.272928 -0.710637 0.019592 -0.008584 -0.030972 0.037640 -0.003070 -0.002535 0.006315 0.006792 0.032906 -0.011292 -0.002220 0.013512 1.861770 2.009414 -0.026357 -0.321281 1.441753 0.113533 2.134142 0.000088 6 H 11.096055 10.216547 0.989586 0.115791 1.120671 0.78009938E+01 0.76021588E+02 1.772005 1.621052 -1.019205 2.394777 0.996457 3.523098 9.792286 0.497558 1.263208 -0.712000 0.016781 -0.006013 -0.031188 0.035923 -0.001930 -0.002139 0.005703 0.025581 0.027477 -0.018624 0.006629 0.011995 1.862614 1.735905 -0.062003 -0.389613 1.373228 0.225993 2.478710 -0.000001 7 H 8.806198 10.232811 1.003815 0.115559 1.238138 0.92422336E+01 0.93066354E+02 1.830619 1.721023 -1.044594 2.381763 0.997044 3.478882 9.525025 0.506131 1.201788 -0.727897 -0.019890 -0.004398 -0.035231 0.040696 0.002414 0.004153 0.004730 0.011943 0.036793 -0.013200 -0.001351 0.014551 1.867177 1.947326 0.068496 0.295564 1.413140 0.184088 2.241064 0.000090 8 H 8.779410 11.057114 4.933700 0.119015 1.119863 0.83067983E+01 0.81873150E+02 1.741639 1.652718 -1.074857 2.365637 0.997430 3.485990 9.605927 0.503968 1.233091 -0.719449 -0.019448 0.005844 0.031015 0.037072 -0.002643 -0.003226 0.005691 0.007786 0.030779 -0.010897 -0.001955 0.012852 1.782447 2.037935 -0.057623 -0.403535 1.336793 0.126507 1.972612 -0.000053 9 H 10.935048 11.357338 6.154836 0.116827 1.161419 0.85462673E+01 0.83658916E+02 1.703708 1.618422 -0.843823 2.477243 0.999070 3.234307 8.486347 0.544417 1.149313 -0.742501 -0.015367 0.005047 0.034053 0.037699 0.001658 0.001019 0.006135 0.027894 0.038881 -0.021592 0.007292 0.014299 1.716691 1.773258 -0.069506 -0.365099 1.342188 0.144870 2.034627 0.000033 10 H 13.233157 11.441227 6.110854 0.119674 1.099228 0.78828108E+01 0.77268364E+02 1.775927 1.652989 -0.988871 2.413554 0.997633 3.511467 9.892145 0.480723 1.299841 -0.704653 0.017655 0.009564 0.035919 0.041150 0.002164 0.000954 0.009485 0.014105 0.046828 -0.017764 -0.000677 0.018441 1.843729 1.958725 0.091045 0.497824 1.452696 0.111410 2.119765 -0.000066 11 H 3.718552 2.256831 5.182067 0.121528 1.043327 0.75253224E+01 0.74131666E+02 1.810014 1.684569 -1.475576 2.181879 0.992063 3.923117 11.695561 0.439687 1.414112 -0.678625 0.000004 -0.015348 0.033261 0.036632 -0.000711 0.000469 -0.005034 -0.009197 0.016745 -0.007445 -0.001664 0.009108 1.896859 1.461950 0.029278 0.095036 1.875665 -0.344765 2.352962 -0.000235 12 H 4.056890 4.514479 6.206579 0.115636 1.096062 0.79031765E+01 0.78121180E+02 1.819434 1.689886 -1.178855 2.322226 0.994857 3.702813 10.743679 0.457293 1.355016 -0.691983 -0.002702 -0.011433 0.038288 0.040050 0.003521 0.003956 0.004692 -0.020927 0.042131 -0.018379 0.001833 0.016546 1.892969 1.421585 -0.002420 0.006540 1.892883 -0.465987 2.364440 -0.000015 13 H 4.366979 6.771939 5.968561 0.118780 1.194005 0.88258841E+01 0.88356229E+02 1.824409 1.709802 -1.115754 2.348639 0.996614 3.521986 9.795055 0.492564 1.242123 -0.717824 0.006914 0.019884 0.034136 0.040105 0.003656 0.006246 -0.000026 -0.011927 0.046733 -0.015940 -0.000940 0.016880 1.883769 1.433824 0.119945 0.057388 2.160109 0.480045 2.057375 0.000115 14 H 4.074478 6.415619 1.941658 0.122790 1.166076 0.86714507E+01 0.85876574E+02 1.749809 1.659315 -1.112900 2.349740 0.997017 3.424636 9.276986 0.519429 1.190685 -0.730111 0.003908 0.015525 -0.034668 0.038186 0.001578 -0.000817 -0.001452 -0.007651 0.043162 -0.011342 -0.003198 0.014540 1.781399 1.336259 0.056399 -0.023853 1.946578 -0.319947 2.061361 0.000213 15 H 3.612736 4.200615 0.939136 0.114101 1.204380 0.87331961E+01 0.86568063E+02 1.787465 1.664519 -0.967911 2.415563 0.997763 3.409100 9.213576 0.519381 1.189694 -0.730884 0.001242 0.015346 -0.032225 0.035714 0.002785 0.001192 -0.002330 -0.025124 0.025039 -0.017122 0.006374 0.010747 1.837360 1.349258 0.030532 -0.017838 1.710696 -0.207267 2.452125 -0.000017 16 H 3.320451 1.940252 1.199145 0.106364 1.143096 0.82609209E+01 0.81901445E+02 1.809365 1.679204 -1.188955 2.304556 0.996134 3.683284 10.424058 0.482651 1.279999 -0.707603 -0.002087 -0.023543 -0.031430 0.039325 0.001947 0.002366 0.005347 -0.011314 0.031176 -0.011289 -0.001798 0.013087 1.890111 1.420336 0.137742 0.082754 1.916695 0.414853 2.333301 -0.000078 17 H 2.565986 12.331260 0.531660 0.092570 1.113542 0.78559459E+01 0.77797957E+02 1.854165 1.693413 -1.248780 2.276151 0.993503 3.901172 11.454209 0.451833 1.368858 -0.687921 -0.009232 0.034258 0.028528 0.045527 -0.010862 0.006047 0.009725 -0.007685 -0.004801 -0.017858 0.003768 0.014090 1.946663 1.540229 -0.189081 -0.052078 2.164917 0.600416 2.134844 -0.000261 18 H 6.004640 12.741387 11.489545 0.128479 0.936243 0.66739138E+01 0.63618058E+02 1.671547 1.580010 -1.095413 2.366180 0.995783 3.649375 10.602533 0.458074 1.402718 -0.681948 -0.031875 0.019922 -0.006834 0.038205 -0.011950 0.005927 0.003644 0.003658 0.005527 -0.015557 0.003834 0.011723 1.706311 1.770994 -0.411096 0.170042 1.737732 -0.052026 1.610208 -0.000248 19 H 7.579136 9.223510 10.854399 0.125738 1.139339 0.82684358E+01 0.80326339E+02 1.681947 1.590621 -0.924827 2.441907 0.998660 3.227830 8.455466 0.549453 1.147469 -0.742308 -0.006189 -0.031200 -0.014619 0.035007 -0.002705 0.006566 0.002047 -0.030530 0.003766 -0.018432 0.003383 0.015049 1.701408 1.334751 -0.029178 0.115822 1.982728 0.338942 1.786745 -0.000198 20 H 3.877901 8.762485 0.007761 0.091860 1.303419 0.92405599E+01 0.92520647E+02 1.859753 1.691197 -0.968803 2.405985 0.998040 3.434634 9.205506 0.527041 1.160703 -0.738418 0.011910 -0.040214 0.022535 0.047611 -0.004002 0.010832 0.001943 -0.026800 -0.017739 -0.019764 0.002816 0.016948 1.952123 1.616147 -0.412926 0.308243 2.299826 -0.493070 1.940395 -0.000463 21 H 6.165362 13.045126 9.184392 0.116126 1.017574 0.74939660E+01 0.73748467E+02 1.777917 1.681418 -1.339313 2.238644 0.992910 3.936703 11.731565 0.439941 1.414721 -0.678527 0.004135 0.027907 0.015837 0.032353 -0.003773 0.005699 0.004055 -0.013317 0.010568 -0.012198 0.003820 0.008379 1.827049 1.432900 0.110201 0.112523 2.291515 0.305870 1.756731 0.000267 22 H 5.269570 12.958113 7.071982 0.094493 1.093573 0.77777333E+01 0.76953231E+02 1.841636 1.693477 -1.280397 2.262548 0.993838 3.916899 11.554996 0.447708 1.382729 -0.685099 -0.013312 0.039627 -0.022564 0.047504 -0.002997 0.008026 -0.005160 -0.014594 -0.004477 -0.012458 0.000022 0.012437 1.938923 1.566282 -0.252824 0.208282 2.372748 -0.418671 1.877738 0.000582 23 H 6.051206 9.220169 6.777046 0.096645 1.321431 0.95496268E+01 0.96779177E+02 1.905739 1.742544 -1.001542 2.392585 0.997783 3.494874 9.543862 0.506872 1.192374 -0.730628 0.005190 -0.039533 -0.028275 0.048880 -0.013951 0.004473 0.006597 -0.022999 -0.010261 -0.019394 -0.001122 0.020516 1.998243 1.525637 0.042309 0.082373 2.341793 0.647164 2.127298 0.000632 24 H 7.139221 9.239169 8.824778 0.124074 1.121773 0.81646003E+01 0.78818166E+02 1.641722 1.563615 -0.918331 2.443473 0.998712 3.193623 8.253920 0.565014 1.122938 -0.748689 0.023949 -0.028084 0.007924 0.037750 -0.013190 0.005488 0.006097 -0.015189 0.000235 -0.018560 0.002908 0.015652 1.652188 1.546628 -0.336826 0.206712 1.798521 -0.149758 1.611416 0.000233 25 H 5.786313 3.047699 10.750913 0.119035 1.171969 0.89625560E+01 0.90425693E+02 1.828295 1.744264 -1.156452 2.328619 0.996444 3.596249 10.170766 0.476894 1.272987 -0.710625 -0.019599 0.008593 0.030972 0.037647 -0.003071 -0.002535 0.006316 0.006798 0.032906 -0.011295 -0.002217 0.013513 1.861835 2.009498 -0.026358 -0.321295 1.441793 0.113536 2.134213 0.000075 26 H 7.908502 3.385786 11.946177 0.115759 1.120758 0.78017764E+01 0.76031266E+02 1.772110 1.621143 -1.019255 2.394739 0.996456 3.523299 9.793038 0.497539 1.263224 -0.711996 -0.016786 0.006016 0.031182 0.035920 -0.001931 -0.002139 0.005704 0.025592 0.027482 -0.018630 0.006633 0.011998 1.862728 1.736017 -0.062006 -0.389640 1.373299 0.226009 2.478866 -0.000005 27 H 10.198359 3.369522 11.931948 0.115512 1.238334 0.92441161E+01 0.93090629E+02 1.830860 1.721236 -1.044786 2.381658 0.997042 3.479245 9.526485 0.506080 1.201840 -0.727884 0.019894 0.004400 0.035227 0.040695 0.002415 0.004152 0.004731 0.011943 0.036800 -0.013202 -0.001351 0.014553 1.867430 1.947611 0.068509 0.295617 1.413299 0.184123 2.241382 0.000075 28 H 10.225147 2.545219 8.002063 0.118984 1.119842 0.83066714E+01 0.81872258E+02 1.741689 1.652764 -1.074862 2.365648 0.997430 3.486027 9.606307 0.503930 1.233178 -0.719430 0.019451 -0.005841 -0.031019 0.037076 -0.002643 -0.003225 0.005691 0.007793 0.030777 -0.010901 -0.001951 0.012852 1.782501 2.038009 -0.057624 -0.403548 1.336825 0.126510 1.972668 -0.000060 29 H 8.069509 2.244995 6.780927 0.116778 1.161564 0.85476562E+01 0.83676306E+02 1.703889 1.618585 -0.843977 2.477160 0.999069 3.234556 8.487324 0.544371 1.149358 -0.742490 0.015372 -0.005039 -0.034054 0.037701 0.001657 0.001018 0.006136 0.027904 0.038882 -0.021597 0.007297 0.014299 1.716876 1.773460 -0.069515 -0.365152 1.342311 0.144893 2.034858 0.000032 30 H 5.771400 2.161106 6.824909 0.119639 1.099371 0.78840833E+01 0.77283875E+02 1.776066 1.653110 -0.989024 2.413456 0.997632 3.511761 9.893134 0.480712 1.299820 -0.704657 -0.017659 -0.009554 -0.035912 0.041143 0.002165 0.000951 0.009485 0.014111 0.046827 -0.017767 -0.000673 0.018440 1.843880 1.958905 0.091057 0.497884 1.452795 0.111423 2.119941 -0.000053 31 H 15.286005 11.345502 7.753696 0.121491 1.043431 0.75262360E+01 0.74142509E+02 1.810090 1.684635 -1.475552 2.181865 0.992063 3.923319 11.696099 0.439695 1.414051 -0.678636 -0.000013 0.015350 -0.033251 0.036623 -0.000714 0.000468 -0.005031 -0.009198 0.016741 -0.007445 -0.001660 0.009105 1.896942 1.462003 0.029282 0.095038 1.875761 -0.344784 2.353061 -0.000247 32 H 14.947667 9.087854 6.729184 0.115584 1.096333 0.79055705E+01 0.78150343E+02 1.819673 1.690092 -1.178972 2.322116 0.994857 3.703359 10.745453 0.457288 1.354936 -0.691997 0.002696 0.011426 -0.038276 0.040036 0.003524 0.003955 0.004698 -0.020933 0.042126 -0.018381 0.001832 0.016549 1.893228 1.421745 -0.002417 0.006539 1.893151 -0.466077 2.364788 -0.000021 33 H 14.637578 6.830394 6.967202 0.118761 1.194036 0.88261936E+01 0.88360452E+02 1.824473 1.709857 -1.115725 2.348650 0.996614 3.522091 9.795536 0.492543 1.242159 -0.717816 -0.006919 -0.019890 -0.034129 0.040103 0.003655 0.006244 -0.000023 -0.011927 0.046723 -0.015937 -0.000939 0.016876 1.883842 1.433868 0.119957 0.057392 2.160213 0.480070 2.057444 0.000126 34 H 14.930079 7.186714 10.994105 0.122755 1.166069 0.86714488E+01 0.85877271E+02 1.749879 1.659377 -1.112896 2.349755 0.997017 3.424670 9.277371 0.519386 1.190775 -0.730091 -0.003906 -0.015532 0.034669 0.038190 0.001577 -0.000816 -0.001454 -0.007654 0.043161 -0.011343 -0.003197 0.014540 1.781476 1.336305 0.056403 -0.023853 1.946678 -0.319968 2.061444 0.000198 35 H 15.391821 9.401718 11.996627 0.114069 1.204525 0.87345172E+01 0.86584544E+02 1.787613 1.664648 -0.968045 2.415483 0.997762 3.409366 9.214514 0.519359 1.189699 -0.730882 -0.001246 -0.015351 0.032220 0.035711 0.002785 0.001192 -0.002330 -0.025135 0.025041 -0.017128 0.006377 0.010751 1.837516 1.349354 0.030538 -0.017839 1.710845 -0.207287 2.452347 -0.000019 36 H 15.684106 11.662081 11.736618 0.106335 1.143192 0.82617828E+01 0.81912175E+02 1.809467 1.679292 -1.189091 2.304477 0.996132 3.683496 10.424817 0.482638 1.280000 -0.707603 0.002080 0.023550 0.031426 0.039326 0.001947 0.002366 0.005348 -0.011318 0.031187 -0.011293 -0.001797 0.013091 1.890222 1.420407 0.137756 0.082762 1.916822 0.414885 2.333438 -0.000088 37 H 16.438571 1.271073 12.404103 0.092493 1.113754 0.78577530E+01 0.77819941E+02 1.854354 1.693571 -1.248879 2.276066 0.993500 3.901614 11.455622 0.451829 1.368799 -0.687932 0.009226 -0.034247 -0.028532 0.045520 -0.010867 0.006050 0.009729 -0.007684 -0.004804 -0.017866 0.003771 0.014095 1.946872 1.540372 -0.189099 -0.052074 2.165145 0.600509 2.135100 -0.000270 38 H 12.999917 0.860946 1.446218 0.128401 0.936455 0.66758287E+01 0.63640818E+02 1.671781 1.580221 -1.095498 2.366088 0.995780 3.649951 10.604550 0.458051 1.402690 -0.681952 0.031869 -0.019909 0.006837 0.038193 -0.011954 0.005926 0.003649 0.003657 0.005537 -0.015565 0.003841 0.011724 1.706556 1.771245 -0.411176 0.170085 1.737975 -0.052037 1.610448 -0.000242 39 H 11.425421 4.378823 2.081364 0.125654 1.139630 0.82711572E+01 0.80360174E+02 1.682308 1.590942 -0.925108 2.441752 0.998657 3.228337 8.457454 0.549361 1.147556 -0.742287 0.006188 0.031193 0.014622 0.035001 -0.002708 0.006567 0.002046 -0.030532 0.003781 -0.018436 0.003388 0.015047 1.701780 1.335004 -0.029189 0.115872 1.983168 0.339041 1.787167 -0.000200 40 H 10.490700 4.251227 -0.007761 0.091766 1.303612 0.92422311E+01 0.92542405E+02 1.860022 1.691418 -0.968851 2.405949 0.998040 3.434954 9.206887 0.526970 1.160797 -0.738396 -0.011909 0.040212 -0.022538 0.047611 -0.004000 0.010836 0.001943 -0.026805 -0.017727 -0.019769 0.002821 0.016948 1.952423 1.616370 -0.413017 0.308325 2.300185 -0.493186 1.940713 -0.000493 41 H 12.839195 0.557207 3.751371 0.116063 1.017765 0.74957031E+01 0.73769591E+02 1.778105 1.681584 -1.339327 2.238593 0.992908 3.937173 11.733159 0.439931 1.414673 -0.678535 -0.004144 -0.027895 -0.015839 0.032345 -0.003772 0.005703 0.004052 -0.013322 0.010564 -0.012201 0.003823 0.008378 1.827248 1.433034 0.110214 0.112545 2.291784 0.305912 1.756926 0.000270 42 H 13.734987 0.644220 5.863781 0.094431 1.093704 0.77788645E+01 0.76966828E+02 1.841741 1.693568 -1.280187 2.262605 0.993839 3.917178 11.555807 0.447712 1.382676 -0.685109 0.013309 -0.039612 0.022562 0.047490 -0.002987 0.008034 -0.005148 -0.014599 -0.004470 -0.012468 0.000043 0.012425 1.939040 1.566370 -0.252843 0.208303 2.372885 -0.418700 1.877863 0.000586 43 H 12.953351 4.382164 6.158717 0.096578 1.321657 0.95516660E+01 0.96805508E+02 1.905993 1.742759 -1.001534 2.392558 0.997783 3.495294 9.545449 0.506826 1.192413 -0.730618 -0.005193 0.039528 0.028273 0.048876 -0.013958 0.004480 0.006594 -0.023008 -0.010259 -0.019406 -0.001117 0.020522 1.998523 1.525825 0.042326 0.082403 2.342121 0.647291 2.127624 0.000641 44 H 11.865336 4.363164 4.110985 0.124014 1.122049 0.81671913E+01 0.78850160E+02 1.642060 1.563918 -0.918562 2.443347 0.998710 3.194070 8.255689 0.564923 1.123018 -0.748669 -0.023955 0.028078 -0.007928 0.037750 -0.013192 0.005490 0.006099 -0.015187 0.000242 -0.018563 0.002911 0.015652 1.652534 1.546935 -0.336927 0.206787 1.798899 -0.149803 1.611767 0.000240 45 C 14.925704 10.998503 4.103224 0.567261 24.202385 0.25477569E+03 0.53190527E+04 7.809051 5.703528 -0.031708 2.045871 0.999641 22.780226 64.779338 0.612730 0.478807 -1.012561 0.059894 -0.007404 -0.000396 0.060351 0.001730 0.002308 -0.003533 -0.171312 -0.085123 -0.071613 -0.028343 0.099957 9.659752 15.292283 -0.147016 0.516329 4.775043 0.268232 8.911930 0.000401 46 C 13.448746 10.973417 4.123921 -0.022865 38.344500 0.43239296E+03 0.10094646E+05 9.874850 6.908455 0.002882 2.004871 0.999409 27.287393 76.746159 0.633839 0.413918 -1.071832 -0.041897 -0.004993 0.012513 0.044010 -0.006230 -0.005827 -0.002120 -0.009207 0.020836 -0.013112 0.004171 0.008941 12.663958 21.937964 0.667059 1.497628 5.493644 1.004606 10.560265 0.000079 47 C 12.741969 10.721384 2.989455 -0.161939 38.833473 0.45757707E+03 0.10925998E+05 10.040897 7.175016 0.039434 1.974078 0.999697 30.331369 88.667027 0.607990 0.421903 -1.057826 -0.010408 -0.002860 0.013843 0.017554 -0.011832 -0.025185 0.001463 -0.053262 0.032086 -0.045204 0.016368 0.028836 12.613842 21.633325 1.364245 3.559082 5.500102 1.145687 10.708099 -0.000201 48 C 11.327118 10.697848 2.958409 0.087401 35.852508 0.39188667E+03 0.89434361E+04 9.539453 6.641346 -0.115627 1.979185 0.999259 26.104425 73.033736 0.635886 0.422069 -1.064630 0.001584 -0.000966 -0.013267 0.013396 0.000799 0.012422 -0.003191 0.034106 -0.027057 -0.016292 -0.009683 0.025975 12.088741 20.051749 1.215839 3.001889 5.017915 1.461694 11.196560 0.000155 49 C 10.627351 10.409265 1.792897 -0.151924 36.943711 0.43184091E+03 0.10145366E+05 9.633757 6.926824 0.151578 2.017944 0.999723 29.578106 85.271915 0.625729 0.416654 -1.063020 -0.005252 0.010557 0.011307 0.016337 -0.010049 -0.018046 -0.003030 0.010003 0.049525 -0.023857 -0.003511 0.027368 11.612916 17.090767 0.675704 1.367583 5.171184 1.689792 12.576796 -0.000104 50 C 9.275791 10.407427 1.809713 -0.103367 35.510701 0.42651596E+03 0.10004063E+05 9.458951 6.934876 -0.003604 1.969461 0.999639 29.444214 85.229294 0.617578 0.422837 -1.057542 0.002345 0.019647 0.027494 0.033873 0.003769 0.017121 -0.002362 -0.024617 0.049377 -0.027844 0.004641 0.023202 11.428234 18.356261 -0.216967 -2.209847 4.972558 1.254440 10.955882 0.000010 51 C 8.540094 10.656492 2.993336 -0.005715 40.873635 0.41478270E+03 0.95495425E+04 10.261090 6.709184 0.017848 2.014120 0.999266 26.641677 73.555222 0.653723 0.406958 -1.080200 0.036603 0.000990 -0.010972 0.038225 0.001128 -0.002920 -0.004889 -0.015149 0.032707 -0.013396 -0.000056 0.013452 14.183015 26.709873 -0.103651 -1.349946 5.306083 1.112117 10.533090 0.000179 52 C 9.256616 10.907165 4.126508 -0.161872 38.906365 0.44454080E+03 0.10528077E+05 10.036700 7.062523 0.009123 1.965638 0.999655 30.052867 87.216839 0.614652 0.420765 -1.059568 0.010052 -0.001521 -0.013096 0.016579 -0.012866 -0.027585 -0.005621 -0.060318 0.023129 -0.050304 0.021370 0.028934 12.778543 23.426749 0.848854 2.009527 5.179478 1.027950 9.729403 0.000254 53 C 10.642029 10.955780 4.165316 0.088499 36.178813 0.38768661E+03 0.88198650E+04 9.580736 6.601307 -0.123790 1.978357 0.999247 25.997219 72.514512 0.638726 0.421512 -1.065454 -0.004058 0.004870 0.013295 0.014729 0.001641 0.009059 -0.000782 0.030304 -0.009451 -0.013865 -0.006417 0.020282 12.262717 21.460268 1.011206 2.685360 4.933311 1.257320 10.394571 -0.000123 54 C 11.390798 11.206800 5.334709 -0.141383 35.109958 0.42387300E+03 0.98805561E+04 9.212035 6.798171 0.173450 2.020598 0.999783 29.303936 83.285023 0.642659 0.408865 -1.071437 0.006864 -0.007179 -0.015971 0.018807 -0.001890 -0.018064 0.009584 0.019687 0.079256 -0.024983 -0.011467 0.036449 10.844782 17.579524 0.751440 2.055430 4.911290 1.124373 10.043532 0.000134 55 C 12.753089 11.239811 5.316599 -0.117914 35.286085 0.44981218E+03 0.10690341E+05 9.419604 7.134078 0.042537 1.982563 0.999683 29.735309 86.604823 0.607393 0.424303 -1.056761 -0.001248 -0.007173 -0.026134 0.027129 0.002757 0.012436 0.008824 -0.017631 0.089680 -0.026537 -0.008176 0.034713 11.040310 17.838105 0.415454 0.345413 5.256946 0.841214 10.025879 -0.000002 56 C 7.065892 10.668969 3.010152 0.584674 25.367129 0.24884042E+03 0.51415797E+04 8.034038 5.595383 -0.013050 2.058167 0.999633 22.134198 61.709277 0.628290 0.471813 -1.020846 -0.056331 0.002682 0.002166 0.056436 0.004374 0.000909 -0.006278 -0.185380 -0.094890 -0.077003 -0.031884 0.108887 10.578448 19.014612 -0.154115 -1.009224 4.407243 0.262471 8.313490 -0.000075 57 C 3.308303 0.396038 3.383996 0.575987 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0.043222 -0.020423 -0.005868 0.026291 11.152689 5.028834 1.829180 0.457289 16.234334 2.373936 12.194899 -0.000162 101 C 15.543643 11.119641 10.969527 -0.112370 34.971123 0.44389775E+03 0.10528006E+05 9.388405 7.098455 0.014567 1.971559 0.999735 29.841074 87.176439 0.606690 0.425673 -1.054598 -0.016343 -0.000467 -0.029976 0.034145 -0.004458 -0.003579 0.024796 0.025352 0.019174 -0.031999 0.007580 0.024419 10.961763 5.154505 1.728862 0.046002 15.474951 -0.867134 12.255833 -0.000435 102 C 14.644775 5.318120 9.167575 0.581767 25.786039 0.25388232E+03 0.52721408E+04 8.099042 5.640802 -0.005055 2.054543 0.999645 22.334474 62.424509 0.627583 0.469981 -1.021837 -0.007098 -0.061920 0.005395 0.062558 -0.014595 -0.003369 0.004390 0.181569 -0.085846 -0.077985 -0.028375 0.106360 10.659199 4.644942 1.489723 0.084255 18.486609 -0.718818 8.846044 -0.001990 103 C 11.628730 1.411798 0.053037 0.068274 30.327044 0.36686606E+03 0.82928270E+04 8.588018 6.467413 0.133509 2.049583 0.999602 26.819507 76.389240 0.633762 0.427548 -1.053862 -0.044915 0.054339 -0.006984 0.070844 0.006843 -0.017928 0.013152 0.005637 -0.066840 -0.034719 0.013194 0.021526 10.172195 7.593194 -1.929192 3.695697 8.701324 1.319334 14.222067 0.002773 104 C 12.302130 1.474113 1.250888 -0.196366 36.780649 0.48339701E+03 0.11657731E+05 9.609508 7.329952 0.245153 2.046116 0.999657 30.138967 87.453306 0.609349 0.416802 -1.065079 0.001497 0.023649 0.008577 0.025201 -0.015153 0.000193 -0.016819 -0.004222 -0.050766 -0.026301 -0.001441 0.027742 11.414899 8.328633 -1.715679 3.932569 8.806708 2.396006 17.109355 -0.004106 105 C 11.931779 2.478560 2.190025 0.115690 34.842788 0.37302243E+03 0.84144949E+04 9.433338 6.510465 -0.074320 1.998744 0.999287 25.660568 71.539913 0.637225 0.426109 -1.061350 -0.015513 -0.018749 -0.006555 0.025202 0.015606 0.000831 0.005377 0.015713 -0.002552 -0.018064 -0.000492 0.018556 12.303412 7.359787 -1.747820 5.250767 8.470880 -0.114486 21.079568 0.006433 106 C 11.407545 3.544806 1.627319 -0.193547 34.181758 0.40987659E+03 0.94874149E+04 9.091108 6.714577 0.200754 2.036038 0.999791 29.248433 83.207223 0.641499 0.412492 -1.067611 0.004083 -0.001180 -0.013996 0.014627 0.017476 -0.010271 0.020430 -0.028000 -0.006893 -0.033184 0.002366 0.030818 10.802814 7.274508 -1.698041 4.973900 9.157975 -0.600780 15.975958 -0.004704 107 C 10.831397 3.451330 0.373844 0.098001 27.629538 0.31123551E+03 0.67331112E+04 7.968944 5.889012 0.252335 2.098945 0.999814 25.460651 70.299424 0.677567 0.417856 -1.062887 0.016975 -0.053273 -0.006951 0.056342 0.000919 -0.020741 -0.025188 0.019492 -0.073932 -0.044342 0.010283 0.034059 9.412861 6.096800 -1.172852 3.768053 8.711189 0.361972 13.430595 0.004144 108 C 12.537896 2.509904 3.536638 0.104585 35.272774 0.38874053E+03 0.88660963E+04 9.526456 6.663847 -0.042347 2.007132 0.999422 25.948368 72.904834 0.626920 0.428372 -1.059218 0.014230 0.006848 0.002922 0.016060 -0.000096 -0.001677 0.005344 0.019387 0.005023 -0.012552 0.003228 0.009324 12.324535 7.071435 -1.141803 5.292915 9.150137 -0.005773 20.752034 -0.005549 109 C 12.933877 1.400400 4.178251 -0.185237 34.325492 0.45804889E+03 0.10975392E+05 9.346139 7.257808 -0.067167 1.956866 0.998030 30.210337 89.403133 0.592744 0.431251 -1.048662 0.004253 0.007825 0.009438 0.012977 0.000621 -0.016351 0.026314 0.020886 -0.023143 -0.036491 0.007514 0.028977 10.918771 7.027791 -0.840501 4.279555 10.757184 -0.616124 14.971337 0.004555 110 C 13.476186 1.458085 5.445956 0.105056 27.391468 0.33268512E+03 0.73796338E+04 8.167106 6.266456 -0.027867 2.021154 0.998503 26.040937 74.827639 0.623825 0.442631 -1.038950 -0.000455 0.051591 0.003696 0.051725 -0.007317 -0.028666 -0.016352 0.044077 -0.060646 -0.043140 -0.001648 0.044788 9.578378 5.937597 -0.371307 3.078319 10.189753 0.985274 12.607785 -0.003089 111 C 13.002846 3.599096 5.623176 0.088789 26.548345 0.32656896E+03 0.71674854E+04 7.805942 6.073069 0.151764 2.063842 0.999733 25.972304 72.800605 0.658933 0.423519 -1.056773 0.023837 -0.052846 0.005187 0.058205 0.004284 -0.024605 0.012596 0.002685 -0.065885 -0.038410 0.012923 0.025487 8.907849 6.025184 -0.903867 2.950462 8.707750 1.242848 11.990613 -0.002906 112 C 12.383823 3.615524 4.382637 -0.194323 33.392872 0.44469785E+03 0.10476649E+05 8.917693 6.974811 0.268779 2.050819 0.999809 29.628644 84.277796 0.633749 0.410233 -1.072011 -0.005197 -0.014640 0.000696 0.015551 -0.021395 0.000969 -0.013055 -0.017768 -0.047402 -0.023333 -0.010401 0.033734 10.206066 6.881288 -1.027056 3.633530 8.841400 1.943504 14.895512 0.004374 113 N 3.653459 10.653719 0.329862 -0.177381 34.706886 0.45194952E+03 0.10528088E+05 8.900601 6.860149 0.138391 2.088872 0.998787 26.541315 71.406827 0.673346 0.390489 -1.102070 -0.073283 0.000349 -0.111572 0.133488 -0.015294 -0.053226 -0.011873 -0.057435 -0.104912 -0.080439 0.030370 0.050069 10.561230 8.200120 -1.516397 4.202777 9.693731 1.394489 13.789839 -0.035920 114 N 5.354620 11.034444 6.837844 -0.180481 34.683720 0.46445961E+03 0.10939006E+05 8.966042 7.024282 0.086411 2.072216 0.998360 26.844428 73.613128 0.652813 0.398371 -1.092027 0.062038 0.001327 0.116458 0.131958 -0.003054 -0.051144 -0.003699 -0.052235 -0.136587 -0.079939 0.030867 0.049071 10.520507 7.111153 -0.766762 3.179961 11.172486 1.675003 13.277882 0.036220 115 N 15.351098 2.948614 12.605901 -0.177446 34.708681 0.45196749E+03 0.10528692E+05 8.901227 6.860497 0.137946 2.088750 0.998785 26.541495 71.409733 0.673292 0.390513 -1.102044 0.073293 -0.000346 0.111564 0.133486 -0.015311 -0.053200 -0.011873 -0.057455 -0.104892 -0.080417 0.030335 0.050083 10.562195 8.200812 -1.516458 4.203381 9.694408 1.394690 13.791366 -0.036022 116 N 13.649937 2.567889 6.097919 -0.180590 34.687106 0.46450355E+03 0.10940382E+05 8.966845 7.024757 0.085883 2.072034 0.998358 26.846138 73.620777 0.652766 0.398387 -1.092008 -0.062115 -0.001344 -0.116484 0.132018 -0.003181 -0.051149 -0.003683 -0.052462 -0.136403 -0.079950 0.030785 0.049165 10.521662 7.111870 -0.766835 3.180544 11.173486 1.675204 13.279630 0.036358 117 O 2.548743 10.876735 2.974449 -0.537277 41.303978 0.62811686E+03 0.15737473E+05 9.601760 7.851948 0.166631 2.085812 0.998055 28.572084 77.299290 0.664150 0.368083 -1.129087 0.005720 -0.008333 0.023810 0.025867 0.000853 -0.062302 -0.004976 -0.083044 -0.001706 -0.086479 0.038502 0.047977 11.089471 14.217852 -0.903914 -4.628889 6.529745 0.461115 12.520816 0.009689 118 O 15.539176 11.134493 5.192803 -0.477519 37.835170 0.57144080E+03 0.13941244E+05 9.024175 7.450834 0.188244 2.131134 0.995186 26.802197 70.857428 0.689138 0.364309 -1.135385 0.009133 -0.004938 -0.027676 0.029559 0.003927 0.040253 0.003753 -0.024753 -0.030773 -0.049034 0.015647 0.033387 10.613029 13.515009 -0.209932 3.760382 6.738253 -0.288334 11.585824 -0.003443 119 O 6.490193 10.740332 4.112279 -0.527872 40.325614 0.57473916E+03 0.14072485E+05 9.462902 7.470010 0.217291 2.107948 0.998439 27.970188 74.607322 0.687074 0.364085 -1.133092 -0.005927 -0.001935 -0.024509 0.025289 0.003874 -0.060869 -0.001384 -0.098896 -0.035868 -0.090622 0.034587 0.056035 11.598853 17.054504 -0.391371 -6.123652 6.007046 0.389209 11.735010 -0.008858 120 O 6.460229 10.607760 1.893796 -0.479813 30.110142 0.45063269E+03 0.10361731E+05 7.644220 6.503564 0.461936 2.203279 0.999111 26.524909 68.112316 0.756807 0.351975 -1.145029 -0.008324 0.002086 0.030330 0.031521 0.002464 0.043505 -0.004344 -0.007119 -0.044795 -0.050421 0.011397 0.039024 8.680829 12.952769 -0.050450 2.557661 4.891789 0.127845 8.197928 0.006854 121 O 4.573672 12.746583 2.308904 -0.510071 37.110924 0.55636351E+03 0.13512985E+05 8.910987 7.355262 0.280625 2.139084 0.997923 27.591399 73.311767 0.691583 0.364644 -1.132604 0.009416 -0.012446 0.023206 0.027966 0.004766 0.004549 0.058221 0.033401 -0.044547 -0.070351 0.022310 0.048041 10.303768 6.399211 1.295835 1.185611 14.155054 4.072913 10.357039 -0.010566 122 O 4.763709 12.936591 4.534114 -0.481918 36.867658 0.54968637E+03 0.13325108E+05 8.924334 7.355404 0.140736 2.105534 0.997001 27.150793 72.329010 0.684575 0.369087 -1.127948 0.004962 -0.013565 -0.021859 0.026200 -0.003023 -0.010981 -0.044176 0.046703 0.011937 -0.058223 0.019316 0.038908 10.427874 6.176453 -0.141651 0.280253 13.278692 -4.416158 11.828478 -0.021602 123 O 4.457244 8.964698 4.832025 -0.501462 39.194034 0.56933336E+03 0.13894973E+05 9.280654 7.440306 0.210880 2.121128 0.997438 27.406608 72.775664 0.688286 0.364625 -1.133672 0.004224 0.011468 -0.032312 0.034546 0.002757 0.007763 0.057797 0.039524 -0.076186 -0.074907 0.028836 0.046071 11.205396 6.323472 1.725263 0.683034 16.804621 4.462717 10.488094 0.011604 124 O 4.369760 8.778032 2.603064 -0.499595 36.426062 0.52334010E+03 0.12507792E+05 8.787908 7.087449 0.213468 2.118226 0.998099 27.262356 71.666202 0.712004 0.359938 -1.137210 0.002888 0.019012 0.030592 0.036134 -0.007385 -0.005844 -0.054154 0.049306 -0.012256 -0.069212 0.027613 0.041599 10.449027 5.718705 0.364797 0.056352 14.378777 -5.166222 11.249597 0.022091 125 O 16.455814 2.725598 9.961314 -0.537321 41.304620 0.62812404E+03 0.15737658E+05 9.601740 7.851877 0.167083 2.085928 0.998061 28.572435 77.299620 0.664169 0.368072 -1.129098 -0.005725 0.008384 -0.023807 0.025881 0.000865 -0.062311 -0.004977 -0.083103 -0.001632 -0.086506 0.038508 0.047998 11.089550 14.217984 -0.903843 -4.629004 6.529677 0.461093 12.520987 0.009799 126 O 3.465381 2.467840 7.742960 -0.477844 37.844488 0.57161157E+03 0.13946358E+05 9.025222 7.451597 0.189703 2.131470 0.995198 26.806844 70.870551 0.689156 0.364275 -1.135420 -0.009135 0.004995 0.027735 0.029625 0.003990 0.040258 0.003764 -0.024965 -0.030872 -0.049099 0.015718 0.033381 10.614443 13.517248 -0.209961 3.761018 6.738927 -0.288336 11.587153 -0.002343 127 O 12.514364 2.862001 8.823484 -0.527759 40.321841 0.57467147E+03 0.14070399E+05 9.462381 7.469601 0.217583 2.108066 0.998440 27.968310 74.600937 0.687089 0.364088 -1.133091 0.005915 0.001909 0.024519 0.025295 0.003866 -0.060848 -0.001382 -0.098790 -0.035781 -0.090567 0.034599 0.055967 11.598279 17.053553 -0.391306 -6.123352 6.006753 0.389155 11.734531 -0.010243 128 O 12.544328 2.994573 11.041967 -0.479867 30.112474 0.45067159E+03 0.10362859E+05 7.644664 6.503865 0.462116 2.203331 0.999111 26.525587 68.115040 0.756785 0.351977 -1.145026 0.008356 -0.002088 -0.030312 0.031511 0.002449 0.043587 -0.004337 -0.007239 -0.044853 -0.050529 0.011463 0.039066 8.681487 12.954070 -0.050463 2.557943 4.892046 0.127846 8.198347 0.006760 129 O 14.430885 0.855750 10.626859 -0.510163 37.114694 0.55642451E+03 0.13514869E+05 8.911675 7.355722 0.280264 2.138954 0.997923 27.592602 73.316626 0.691552 0.364650 -1.132597 -0.009431 0.012421 -0.023125 0.027892 0.004780 0.004561 0.058266 0.033500 -0.044457 -0.070411 0.022335 0.048076 10.304729 6.399699 1.296064 1.185778 14.156563 4.073426 10.357924 -0.010877 130 O 14.240848 0.665742 8.401649 -0.482004 36.870243 0.54972478E+03 0.13326321E+05 8.924952 7.355813 0.140115 2.105353 0.996995 27.151305 72.331995 0.684532 0.369103 -1.127932 -0.005019 0.013478 0.021812 0.026127 -0.002986 -0.011008 -0.044222 0.046671 0.012164 -0.058252 0.019247 0.039005 10.428755 6.176833 -0.141601 0.280279 13.279981 -4.416666 11.829451 -0.022135 131 O 14.547313 4.637635 8.103738 -0.501591 39.199342 0.56941715E+03 0.13897608E+05 9.281777 7.441069 0.209640 2.120732 0.997435 27.407900 72.781996 0.688217 0.364646 -1.133649 -0.004183 -0.011377 0.032218 0.034423 0.002760 0.007779 0.057802 0.039518 -0.076039 -0.074894 0.028807 0.046087 11.207015 6.324218 1.725610 0.683212 16.807406 4.463430 10.489420 0.012362 132 O 14.634797 4.824301 10.332699 -0.499612 36.425265 0.52332126E+03 0.12507237E+05 8.787874 7.087382 0.213450 2.118252 0.998096 27.261516 71.663844 0.711998 0.359944 -1.137205 -0.002845 -0.018947 -0.030525 0.036040 -0.007386 -0.005847 -0.054161 0.049356 -0.012110 -0.069228 0.027615 0.041613 10.449079 5.718714 0.364802 0.056384 14.378753 -5.166319 11.249772 0.022247 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.029141 The total net atomic charge of the unit cell is -0.000009 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 101598 The rms potential error without charges in kcal/mol is= 5.00501 The rms potential error with partial charges in kcal/mol is= 0.53499 The RRMSE value at monopole order= 0.10689 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.52597 The RRMSE value at monopole order with cloud penetration is= 0.10509 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.46797 The RRMSE value at dipole order= 0.09350 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.44802 The RRMSE value at dipole order with cloud penetration= 0.08951 ****************************************************** 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.