194 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.952000 0.000000 0.000000 }, { -4.387933 13.135480 0.000000 }, { -2.441430 -6.728129 12.815800 }] Mo -2.552742 7.178873 8.585176 1.987255 Mo 8.675379 -0.771522 4.230624 1.987266 H 1.000527 -2.929215 8.396912 0.322966 H -3.416102 7.746030 5.822218 0.318610 H -2.327390 4.128019 9.063334 0.324102 H 7.915762 5.582977 7.315259 0.325090 H 0.508881 4.933686 10.285961 0.327745 H 4.069364 -4.810601 10.474353 0.323663 H 2.325368 -2.679703 6.197721 0.311110 H -0.752722 7.252580 6.101602 0.322861 H 1.700040 0.067101 7.285782 0.122075 H 1.903746 -0.859739 8.555828 0.125799 H -0.301047 0.884594 8.245686 0.150492 H -0.005416 0.017888 9.538800 0.141590 H 0.959572 1.213511 9.147918 0.140606 H -2.302914 8.847430 3.356458 0.122303 H -2.973124 7.431230 3.582016 0.125207 H 8.283893 8.010721 2.042839 0.139453 H 9.011781 9.395108 1.787804 0.148308 H 9.714377 8.040911 1.362320 0.136527 H -2.449542 2.718331 10.815254 0.125026 H -2.447760 1.187253 10.406430 0.116444 H -4.733840 2.709902 11.016462 0.150314 H 8.139858 1.229958 10.457693 0.137353 H -4.163316 1.507768 11.875120 0.135936 H 5.684009 5.266727 7.657440 0.122461 H 5.725560 4.020540 8.625033 0.125906 H 4.644744 2.751646 6.946164 0.143294 H 3.758809 3.944692 7.495961 0.138316 H 4.493539 4.081707 6.099039 0.136493 H 3.551745 4.472582 11.339420 0.124377 H 2.495319 3.852667 10.335943 0.107643 H 5.151142 9.683570 0.149945 0.151826 H 1.944879 2.239992 11.776439 0.134485 H 3.527858 2.297083 11.780283 0.139810 H 5.596079 -3.040517 10.625580 0.122967 H 6.473156 -2.951248 11.941762 0.117345 H 3.807549 -2.071360 11.694417 0.145479 H 7.010989 4.616412 0.266569 0.137416 H 5.070255 -1.145664 11.932791 0.142140 H 2.750776 -0.118738 4.502191 0.122930 H 1.667058 -1.270496 4.536793 0.122284 H 3.548515 -0.933106 2.452944 0.143658 H -1.928951 11.053916 2.486265 0.142073 H 2.010784 -0.568547 2.344010 0.150903 H -0.186649 6.826428 3.102705 0.117659 H -0.311882 5.891707 4.372751 0.131401 H 2.097646 6.408113 2.993771 0.139248 H 2.009888 5.518244 4.300982 0.142106 H 1.308744 5.035808 2.965576 0.139804 H 5.122110 9.336566 4.418888 0.322967 H 9.538739 -1.338679 6.993582 0.318611 H 8.450027 2.279332 3.752466 0.324103 H -1.793125 0.824374 5.500541 0.325091 H 5.613756 1.473665 2.529839 0.327745 H 2.053273 11.217952 2.341447 0.323664 H 3.797269 9.087054 6.618079 0.311110 H 6.875359 -0.845229 6.714198 0.322861 H 4.422597 6.340250 5.530018 0.122075 H 4.218891 7.267090 4.259972 0.125799 H 6.423684 5.522757 4.570114 0.150492 H 6.128053 6.389463 3.277000 0.141590 H 5.163065 5.193840 3.667882 0.140606 H 8.425551 -2.440079 9.459342 0.122304 H 9.095761 -1.023879 9.233784 0.125207 H -2.161256 -1.603370 10.772961 0.139454 H -2.889144 -2.987757 11.027996 0.148308 H -3.591740 -1.633560 11.453480 0.136527 H 8.572179 3.689020 2.000546 0.125027 H 8.570397 5.220098 2.409370 0.116444 H 10.856477 3.697449 1.799338 0.150315 H -2.017221 5.177393 2.358107 0.137353 H 10.285953 4.899583 0.940680 0.135935 H 0.438628 1.140624 5.158360 0.122462 H 0.397077 2.386811 4.190767 0.125908 H 1.477893 3.655705 5.869636 0.143292 H 2.363828 2.462659 5.319839 0.138314 H 1.629098 2.325644 6.716761 0.136491 H 2.570892 1.934769 1.476380 0.124384 H 3.627318 2.554684 2.479857 0.107644 H 0.971495 -3.276219 12.665855 0.151827 H 4.177758 4.167359 1.039361 0.134487 H 2.594779 4.110268 1.035517 0.139812 H 0.526558 9.447868 2.190220 0.122967 H -0.350519 9.358599 0.874038 0.117346 H 2.315088 8.478711 1.121382 0.145481 H -0.888352 1.790939 12.549231 0.137418 H 1.052382 7.553015 0.883009 0.142140 H 3.371861 6.526089 8.313609 0.122929 H 4.455579 7.677847 8.279007 0.122284 H 2.574122 7.340457 10.362856 0.143659 H 8.051588 -4.646565 10.329535 0.142074 H 4.111853 6.975898 10.471790 0.150912 H 6.309286 -0.419077 9.713095 0.117659 H 6.434519 0.515644 8.443049 0.131401 H 4.024991 -0.000762 9.822029 0.139250 H 4.112749 0.889107 8.514818 0.142107 H 4.813893 1.371543 9.850224 0.139808 Rh -5.166491 8.951762 7.174029 0.729939 Rh -2.992284 4.300487 6.654604 0.747673 Rh -0.977153 6.303959 11.793740 0.770854 Rh 4.381711 -3.750493 7.146475 0.749532 Rh 11.289128 -2.544411 5.641771 0.729870 Rh 9.114921 2.106864 6.161196 0.747616 Rh 7.099790 0.103392 1.022060 0.770751 Rh 6.128859 -2.977636 5.669325 0.749533 C 0.382675 -1.508484 7.337045 0.554647 C 1.231042 -0.438786 7.981680 -0.259753 C 0.398046 0.502631 8.800610 -0.415676 C -4.002212 8.947434 4.497064 0.565619 C -3.160395 8.372246 3.383371 -0.256048 C 9.142850 8.462838 2.022333 -0.422929 C -3.054816 2.414098 8.885194 0.565266 C -2.949136 2.026195 10.334661 -0.253636 C -4.280324 1.853309 10.976733 -0.414217 C 7.105038 3.910449 7.135837 0.564837 C 5.757264 4.290440 7.683072 -0.251120 C 4.558232 3.715822 6.996145 -0.426584 C 1.614771 4.992131 11.808478 0.563028 C 2.674377 4.038535 11.280467 -0.245415 C 2.717994 2.776909 12.012249 -0.412346 C 5.080766 -4.456864 12.017376 0.570252 C 5.564457 -3.090191 11.603425 -0.255661 C 4.675331 -2.010398 12.123747 -0.418130 C 3.545975 -1.939548 4.993036 0.557501 C 2.578982 -1.050841 4.251001 -0.259798 C 2.656037 -1.169325 2.750271 -0.413030 C 0.529772 7.714008 4.812333 0.557608 C 0.277572 6.522089 3.910101 -0.255301 C 1.533957 5.807301 3.507684 -0.420349 C 5.739962 7.915835 5.478754 0.554647 C 4.891595 6.846137 4.834120 -0.259753 C 5.724591 5.904720 4.015190 -0.415676 C 10.124849 -2.540083 8.318736 0.565619 C 9.283032 -1.964895 9.432429 -0.256048 C -3.020213 -2.055487 10.793467 -0.422929 C 9.177453 3.993253 3.930606 0.565265 C 9.071773 4.381156 2.481139 -0.253636 C 10.402961 4.554042 1.839067 -0.414217 C -0.982401 2.496902 5.679963 0.564836 C 0.365373 2.116911 5.132728 -0.251121 C 1.564405 2.691529 5.819655 -0.426583 C 4.507866 1.415220 1.007322 0.563028 C 3.448260 2.368816 1.535333 -0.245417 C 3.404643 3.630442 0.803551 -0.412347 C 1.041871 10.864215 0.798424 0.570251 C 0.558180 9.497542 1.212375 -0.255661 C 1.447306 8.417749 0.692053 -0.418131 C 2.576662 8.346899 7.822764 0.557502 C 3.543655 7.458192 8.564799 -0.259797 C 3.466600 7.576676 10.065529 -0.413033 C 5.592865 -1.306657 8.003467 0.557608 C 5.845065 -0.114738 8.905699 -0.255301 C 4.588680 0.600050 9.308116 -0.420351 N 0.412654 -2.737011 7.785598 -0.663636 N -3.979481 8.392746 5.681244 -0.677116 N -2.709313 3.601296 8.485341 -0.663438 N 8.091467 4.755349 7.112769 -0.662415 N 0.551572 5.243382 11.097201 -0.664850 N 4.256142 -5.130446 11.261243 -0.663441 N 3.173689 -2.666788 6.005484 -0.658549 N -0.170078 7.869758 5.906802 -0.662108 N 5.709983 9.144362 5.030201 -0.663629 N 10.102118 -1.985395 7.134556 -0.677109 N 8.831950 2.806055 4.330459 -0.663432 N -1.968830 1.652002 5.703031 -0.662409 N 5.571065 1.163969 1.718599 -0.664838 N 1.866495 11.537797 1.554557 -0.663429 N 2.948948 9.074139 6.810316 -0.658550 N 6.292715 -1.462407 6.908998 -0.662108 O -0.348335 -1.157175 6.345103 -0.455198 O -4.705780 9.990331 4.239467 -0.438212 O 9.417373 1.532880 8.084207 -0.460649 O 7.244241 2.688087 6.724450 -0.460713 O 4.216134 12.180272 0.178140 -0.453310 O 7.906163 1.838674 0.338337 -0.461868 O 4.777014 -1.899879 4.604717 -0.456554 O 1.427989 8.556606 4.448364 -0.459601 O -4.284608 7.517653 8.641694 -0.761102 O -2.213995 6.332184 7.066632 -0.771250 O -2.146459 6.134787 9.929682 -0.762416 O 2.786594 -4.462129 8.607091 -0.783115 O 6.470972 7.564526 6.470697 -0.455205 O 10.828417 -3.582980 8.576333 -0.438219 O -3.294736 4.874471 4.731593 -0.460655 O -1.121604 3.719264 6.091350 -0.460719 O 1.906503 -5.772921 12.637660 -0.453321 O -1.783526 4.568677 12.477463 -0.461878 O 1.345623 8.307230 8.211083 -0.456554 O 4.694648 -2.149255 8.367436 -0.459601 O 10.407245 -1.110302 4.174106 -0.761096 O 8.336632 0.075167 5.749168 -0.771247 O 8.269096 0.272564 2.886118 -0.762410 O 3.336043 10.869480 4.208709 -0.783115 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 Mo -2.552742 7.178873 8.585176 1.987255 132.573201 0.27117542E+04 0.92835005E+05 19.834060 16.333346 1.539804 2.191459 0.999685 70.552414 187.340037 0.484968 0.368919 -1.190465 -0.007788 -0.001539 0.023370 0.024682 0.026072 -0.030812 0.010738 -0.016705 0.059510 -0.051261 0.013861 0.037400 22.815145 21.944796 0.281794 5.555593 22.514488 -3.030363 23.986151 -0.005435 2 Mo 8.675379 -0.771522 4.230624 1.987266 132.572689 0.27117427E+04 0.92834492E+05 19.833998 16.333301 1.539818 2.191464 0.999685 70.552144 187.339051 0.484970 0.368919 -1.190466 0.007787 0.001537 -0.023370 0.024681 0.026067 -0.030808 0.010738 -0.016701 0.059512 -0.051254 0.013858 0.037396 22.815073 21.944721 0.281792 5.555581 22.514417 -3.030348 23.986081 -0.005430 3 H 1.000527 -2.929215 8.396912 0.322966 0.558545 0.36696586E+01 0.30602701E+02 1.274742 1.247387 -1.309913 2.379498 0.998977 2.723974 7.794921 0.461917 1.590040 -0.650532 0.018287 -0.006091 0.023661 0.030518 0.005297 0.002779 0.000055 0.004311 0.020929 -0.009350 0.001303 0.008046 1.286049 1.331536 -0.119936 0.182494 1.268090 -0.116226 1.258521 0.000300 4 H -3.416102 7.746030 5.822218 0.318610 0.498538 0.31658932E+01 0.25806452E+02 1.239955 1.203260 -1.386075 2.334522 0.997625 2.940672 8.712218 0.438147 1.714960 -0.629400 0.015758 -0.020981 0.000453 0.026244 0.000366 -0.005838 0.000949 0.002308 -0.011461 -0.007281 0.000877 0.006404 1.263212 1.266718 -0.206987 0.074160 1.352494 -0.123869 1.170424 0.000407 5 H -2.327390 4.128019 9.063334 0.324102 0.510292 0.32031820E+01 0.25907372E+02 1.212244 1.173873 -1.333565 2.365487 0.998795 2.721509 7.754784 0.469431 1.613215 -0.645995 0.015062 0.014580 0.019121 0.028374 0.003196 0.001506 -0.000813 0.013537 0.011133 -0.009437 0.003142 0.006296 1.231557 1.100711 0.175018 0.125099 1.376922 0.149993 1.217039 0.000377 6 H 7.915762 5.582977 7.315259 0.325090 0.516800 0.32847779E+01 0.26924103E+02 1.252669 1.211958 -1.521365 2.275895 0.996854 2.880092 8.454077 0.445626 1.676873 -0.635279 -0.004850 0.028332 0.005077 0.029189 0.000265 -0.007958 -0.000819 -0.005702 -0.003135 -0.009681 0.003187 0.006494 1.276395 1.184123 0.007210 0.011747 1.591202 0.061709 1.053859 0.000327 7 H 0.508881 4.933686 10.285961 0.327745 0.524359 0.33218896E+01 0.26550612E+02 1.150336 1.131595 -1.122287 2.485986 0.999818 2.354287 6.227410 0.530137 1.445534 -0.678029 -0.008541 -0.007802 -0.033160 0.035119 0.000424 0.005103 0.004021 0.003432 0.030882 -0.007913 -0.004867 0.012780 1.154971 1.070896 0.004775 0.072056 1.054688 0.099303 1.339328 0.000414 8 H 4.069364 -4.810601 10.474353 0.323663 0.520719 0.33186695E+01 0.27385081E+02 1.278769 1.233647 -1.517267 2.276937 0.996257 2.960107 8.837008 0.431626 1.719685 -0.628676 -0.003767 0.011556 -0.024728 0.027554 0.001560 -0.001513 -0.002460 -0.013143 0.000135 -0.007003 -0.000644 0.007646 1.306497 1.164465 0.018467 0.152857 1.156321 -0.107309 1.598704 0.000425 9 H 2.325368 -2.679703 6.197721 0.311110 0.490112 0.31251449E+01 0.25415409E+02 1.228992 1.197906 -1.467968 2.291891 0.996770 2.982715 8.853248 0.437394 1.721894 -0.628185 -0.024390 -0.004440 0.007458 0.025889 0.000822 0.001763 -0.003843 0.002581 0.002213 -0.004988 0.001092 0.003896 1.248570 1.516537 0.021766 -0.167686 1.088881 -0.017145 1.140292 0.000662 10 H -0.752722 7.252580 6.101602 0.322861 0.508929 0.31900961E+01 0.25924528E+02 1.233357 1.188776 -1.378317 2.336695 0.998113 2.852757 8.303394 0.453703 1.661221 -0.637581 -0.014950 -0.019420 0.004528 0.024923 -0.001164 0.004029 0.002523 -0.004443 -0.007324 -0.006538 0.002133 0.004405 1.259454 1.362437 0.235939 -0.163451 1.259162 -0.083382 1.156763 0.000393 11 H 1.700040 0.067101 7.285782 0.122075 0.957733 0.73757216E+01 0.71452772E+02 1.648539 1.619028 -0.899453 2.445474 0.996969 3.594232 10.227214 0.474412 1.332710 -0.696869 0.006484 0.017115 -0.016233 0.024464 -0.000580 -0.008115 -0.004091 0.002400 0.014946 -0.008612 -0.002576 0.011188 1.653347 1.572737 0.162390 -0.240600 1.662411 -0.264120 1.724894 -0.000105 12 H 1.903746 -0.859739 8.555828 0.125799 1.017748 0.77752189E+01 0.76021683E+02 1.697138 1.647909 -0.876458 2.461580 0.997689 3.509826 9.904540 0.478295 1.309741 -0.702676 0.013150 -0.012416 0.021898 0.028401 -0.005374 0.002034 -0.002741 -0.008954 0.002518 -0.007476 -0.000643 0.008119 1.716908 1.961223 -0.236730 0.343458 1.587705 -0.120461 1.601798 0.000027 13 H -0.301047 0.884594 8.245686 0.150492 0.863040 0.63797910E+01 0.59846885E+02 1.565029 1.528053 -0.937283 2.446321 0.997610 3.438205 9.756074 0.475740 1.372466 -0.688953 -0.013786 0.002639 -0.019032 0.023648 -0.004937 0.002243 -0.001264 0.003319 0.001418 -0.005460 -0.000671 0.006131 1.570499 1.748913 -0.285745 0.273941 1.444738 -0.167180 1.517847 0.000214 14 H -0.005416 0.017888 9.538800 0.141590 0.962658 0.72234873E+01 0.68366323E+02 1.552001 1.522892 -0.759276 2.517114 0.999898 3.183774 8.440656 0.537512 1.203990 -0.727837 -0.002708 -0.015924 0.005158 0.016956 -0.001730 -0.000757 -0.003555 -0.006992 -0.006442 -0.004614 -0.001683 0.006297 1.546457 1.476720 0.135786 -0.297792 1.436133 -0.210263 1.726517 -0.000020 15 H 0.959572 1.213511 9.147918 0.140606 0.936135 0.67100499E+01 0.62538725E+02 1.537975 1.477463 -0.720960 2.532819 0.999964 3.200071 8.503791 0.538697 1.219940 -0.723222 0.013626 0.007093 0.001254 0.015413 0.001431 0.000735 0.005235 0.002357 -0.018329 -0.008701 0.002738 0.005963 1.557731 1.537408 0.333556 0.171589 1.715640 0.293201 1.420146 -0.000072 16 H -2.302914 8.847430 3.356458 0.122303 0.910811 0.67674921E+01 0.64092247E+02 1.586785 1.543992 -0.705472 2.532946 0.998991 3.512322 9.845051 0.489593 1.320972 -0.699204 0.019599 0.014377 -0.007006 0.025296 0.007512 0.003027 0.001082 0.010440 -0.003245 -0.008635 -0.001925 0.010560 1.610723 1.939256 0.365235 -0.030937 1.560963 -0.001176 1.331950 -0.000134 17 H -2.973124 7.431230 3.582016 0.125207 0.904135 0.67676859E+01 0.64521772E+02 1.617895 1.575355 -0.974388 2.413326 0.996516 3.632336 10.439469 0.467188 1.375144 -0.687631 -0.001712 -0.026127 0.001819 0.026247 -0.001271 0.003321 0.000112 -0.008239 0.021009 -0.008515 0.000790 0.007725 1.635726 1.389281 -0.118434 0.010129 2.120276 -0.085523 1.397622 -0.000009 18 H 8.283893 8.010721 2.042839 0.139453 1.002742 0.74899195E+01 0.71707133E+02 1.606853 1.559460 -0.841502 2.476489 0.999484 3.278117 8.810633 0.525434 1.217594 -0.724030 -0.012062 -0.004292 0.010063 0.016285 0.001716 -0.000638 -0.003440 0.007741 0.008300 -0.006739 0.002010 0.004729 1.612913 1.958929 0.360055 0.002004 1.516371 0.015536 1.363439 0.000023 19 H 9.011781 9.395108 1.787804 0.148308 1.061792 0.80988412E+01 0.78423240E+02 1.619915 1.583722 -1.003750 2.404804 0.998740 3.209086 8.445731 0.544650 1.161359 -0.738653 -0.002393 0.021388 0.003912 0.021874 -0.001477 0.005894 -0.003749 -0.012385 -0.004864 -0.009756 0.000414 0.009342 1.610590 1.358841 -0.052376 0.033014 2.015339 -0.163928 1.457590 -0.000041 20 H 9.714377 8.040911 1.362320 0.136527 0.976379 0.69969649E+01 0.66024468E+02 1.592854 1.516852 -0.774335 2.505375 0.999785 3.279006 8.822245 0.526384 1.233127 -0.719911 0.011578 -0.006936 -0.003605 0.013970 -0.004611 0.001793 0.001448 0.003995 0.006404 -0.006644 0.002387 0.004257 1.625313 1.563003 -0.168301 -0.381935 1.444786 0.275173 1.868149 -0.000074 21 H -2.449542 2.718331 10.815254 0.125026 0.983451 0.72565342E+01 0.70163199E+02 1.690114 1.613528 -1.006586 2.394947 0.996750 3.641738 10.425452 0.470837 1.345412 -0.693724 0.002872 0.024241 0.013819 0.028051 0.006500 -0.003407 -0.004879 -0.000016 -0.004800 -0.006218 -0.004004 0.010221 1.731744 1.596049 0.345145 0.302578 1.776656 0.330129 1.822526 0.000075 22 H -2.447760 1.187253 10.406430 0.116444 0.971518 0.74667181E+01 0.72332670E+02 1.644090 1.612905 -0.833527 2.470117 0.997971 3.570082 10.056428 0.483930 1.306530 -0.702500 0.001056 -0.022722 0.004040 0.023103 -0.003087 -0.004990 0.000227 -0.007668 -0.011506 -0.008198 0.000967 0.007231 1.644545 1.563466 -0.297953 0.013224 1.939661 -0.004980 1.430507 -0.000176 23 H -4.733840 2.709902 11.016462 0.150314 0.968968 0.72798449E+01 0.68447625E+02 1.515556 1.496706 -0.722630 2.542681 0.999960 3.013239 7.743597 0.564531 1.153937 -0.741903 0.002837 0.020184 -0.004574 0.020890 0.001034 -0.002423 -0.002033 -0.009384 -0.014159 -0.006337 -0.001268 0.007605 1.501229 1.437755 -0.262878 -0.014125 1.751149 0.036479 1.314783 0.000017 24 H 8.139858 1.229958 10.457693 0.137353 0.970994 0.70386351E+01 0.67098737E+02 1.634976 1.556888 -1.017703 2.391538 0.998012 3.477054 9.674544 0.497534 1.291391 -0.705472 -0.001703 -0.008061 -0.016108 0.018093 0.002060 0.001364 0.003020 0.005059 -0.010508 -0.005454 -0.000191 0.005645 1.670352 1.680738 0.388188 0.299420 1.709205 0.339561 1.621113 0.000032 25 H -4.163316 1.507768 11.875120 0.135936 1.005636 0.71980945E+01 0.68438392E+02 1.627095 1.539337 -0.820025 2.481978 0.999561 3.325630 8.995816 0.521846 1.234472 -0.719366 0.011846 -0.003820 0.010459 0.016258 -0.001912 0.003156 -0.003656 0.008735 0.006152 -0.006925 -0.000176 0.007102 1.672967 1.352030 0.026473 0.069818 1.363262 -0.236550 2.303608 -0.000103 26 H 5.684009 5.266727 7.657440 0.122461 1.031157 0.77583809E+01 0.76044066E+02 1.723004 1.652303 -1.007604 2.392554 0.996697 3.649375 10.412712 0.473557 1.319592 -0.699257 -0.004283 0.025506 -0.006309 0.026622 0.003196 0.004454 0.005279 0.000074 -0.016944 -0.008871 -0.000342 0.009213 1.761224 1.527794 -0.136631 -0.032258 2.379700 -0.076709 1.376178 -0.000140 27 H 5.725560 4.020540 8.625033 0.125906 1.013180 0.77655428E+01 0.74568398E+02 1.585361 1.563234 -0.603516 2.581364 0.999985 3.211604 8.475712 0.540525 1.180069 -0.734144 -0.007336 -0.011525 0.019750 0.024015 0.003116 0.002883 -0.002354 0.004313 0.013034 -0.007016 0.001174 0.005843 1.579813 1.391830 -0.000498 -0.055117 1.439323 -0.249433 1.908287 -0.000330 28 H 4.644744 2.751646 6.946164 0.143294 1.041357 0.77860713E+01 0.75838687E+02 1.694780 1.625184 -1.038773 2.387119 0.997904 3.441821 9.563536 0.494328 1.272091 -0.710765 0.012879 -0.017244 0.002182 0.021633 -0.000960 0.005107 0.002066 -0.016529 -0.011237 -0.010543 0.000102 0.010442 1.724028 1.478213 -0.012231 0.029818 2.355143 -0.058972 1.338727 -0.000007 29 H 3.758809 3.944692 7.495961 0.138316 1.009283 0.74554921E+01 0.71810918E+02 1.657755 1.589142 -0.833138 2.480391 0.999208 3.403451 9.393728 0.500624 1.270225 -0.711268 -0.008456 0.005077 0.010708 0.014558 -0.000562 -0.000689 0.003467 0.012977 -0.001451 -0.007876 0.001013 0.006864 1.687238 2.085699 -0.113256 -0.343337 1.439596 0.094315 1.536421 -0.000067 30 H 4.493539 4.081707 6.099039 0.136493 0.960352 0.72339348E+01 0.69588019E+02 1.642819 1.596778 -0.889870 2.457347 0.998105 3.472521 9.776306 0.481726 1.321739 -0.699835 0.008763 0.009945 -0.014037 0.019306 0.003259 -0.000231 -0.005034 0.002639 0.012245 -0.007162 0.000147 0.007014 1.647424 1.403418 0.030770 0.073895 1.573330 -0.378578 1.965524 -0.000021 31 H 3.551745 4.472582 11.339420 0.124377 1.120827 0.87481005E+01 0.86316149E+02 1.682774 1.649191 -0.705252 2.535271 0.999780 3.273240 8.681711 0.532437 1.165894 -0.738301 0.024903 0.002554 0.013701 0.028538 0.003178 0.005134 -0.001313 0.004972 -0.010203 -0.007125 -0.000306 0.007431 1.675994 1.986378 0.273904 -0.051593 1.639723 -0.049159 1.401882 -0.000268 32 H 2.495319 3.852667 10.335943 0.107643 1.019217 0.77680253E+01 0.75086123E+02 1.624294 1.587556 -0.676698 2.538716 0.999804 3.400457 9.197569 0.520809 1.216686 -0.723823 -0.006790 -0.014095 -0.017336 0.023351 -0.005348 0.004429 -0.001087 -0.003449 0.007000 -0.007738 0.000471 0.007267 1.632290 1.373649 -0.023023 0.020747 1.451460 0.135923 2.071761 -0.000067 33 H 5.151142 9.683570 0.149945 0.151826 0.987919 0.72584708E+01 0.68621151E+02 1.564712 1.514563 -0.918452 2.449846 0.999301 3.145013 8.270387 0.546679 1.185116 -0.732414 -0.000551 0.015500 0.015724 0.022086 0.002038 0.000190 0.000178 -0.003276 0.015614 -0.005218 0.000001 0.005217 1.576249 1.294009 -0.053958 -0.018464 1.324401 0.097732 2.110336 0.000101 34 H 1.944879 2.239992 11.776439 0.134485 0.994991 0.75162099E+01 0.71815663E+02 1.577998 1.545688 -0.798176 2.491269 0.999700 3.271577 8.702407 0.537787 1.191999 -0.729976 -0.013627 0.000654 -0.007205 0.015428 0.000656 0.003984 -0.003207 -0.001548 -0.011224 -0.007000 0.002536 0.004464 1.568681 1.781177 0.331008 0.099358 1.570431 0.110106 1.354435 -0.000021 35 H 3.527858 2.297083 11.780283 0.139810 0.989732 0.69003964E+01 0.64157894E+02 1.538429 1.451229 -0.823331 2.482115 0.999659 3.131121 8.059127 0.575574 1.144535 -0.741794 0.014293 0.000926 -0.005808 0.015456 -0.000554 -0.001677 -0.003123 0.000689 -0.013098 -0.006028 0.002835 0.003194 1.579764 1.839909 -0.468465 -0.200288 1.561500 0.138019 1.337883 -0.000101 36 H 5.596079 -3.040517 10.625580 0.122967 0.951651 0.70402793E+01 0.67880322E+02 1.680174 1.610376 -1.112987 2.343325 0.994971 3.738923 10.855363 0.459892 1.381325 -0.685911 -0.009311 0.003797 -0.026983 0.028796 0.002406 -0.003008 0.005082 -0.002988 0.012420 -0.007391 -0.000148 0.007540 1.725276 1.368029 0.002712 -0.101426 1.453453 -0.096599 2.354345 0.000111 37 H 6.473156 -2.951248 11.941762 0.117345 0.984691 0.75336099E+01 0.73016064E+02 1.650131 1.613126 -0.813207 2.480883 0.998395 3.529966 9.889311 0.487895 1.295283 -0.705249 0.016846 0.007582 0.014503 0.023486 -0.002660 0.004518 -0.000263 0.007448 -0.014960 -0.006663 -0.001843 0.008507 1.656152 1.988545 0.145706 0.217088 1.399213 0.082668 1.580697 -0.000167 38 H 3.807549 -2.071360 11.694417 0.145479 0.987370 0.75011640E+01 0.72034620E+02 1.611887 1.579435 -0.780742 2.512717 0.999710 3.258315 8.847964 0.511431 1.247114 -0.717780 -0.011848 -0.011337 -0.014987 0.022215 -0.000123 0.005613 0.006075 0.002780 -0.005709 -0.009045 0.001099 0.007946 1.607948 1.931039 0.005668 0.290227 1.350938 -0.027153 1.541867 0.000056 39 H 7.010989 4.616412 0.266569 0.137416 1.031721 0.76281372E+01 0.73953361E+02 1.685040 1.608318 -0.996426 2.402174 0.998312 3.461262 9.608935 0.496833 1.271618 -0.710517 0.004177 -0.011379 0.013038 0.017802 -0.002081 -0.001413 -0.002403 -0.002748 0.012581 -0.005219 0.000011 0.005208 1.722304 1.388089 0.001351 -0.062499 1.363661 -0.057882 2.415163 0.000049 40 H 5.070255 -1.145664 11.932791 0.142140 0.964573 0.69799522E+01 0.65759301E+02 1.578343 1.514993 -0.732735 2.531550 0.999864 3.212886 8.609837 0.527231 1.233105 -0.720621 0.011762 0.009404 -0.008519 0.017301 0.002422 -0.003876 -0.002090 -0.004854 -0.013190 -0.006743 -0.000026 0.006769 1.596126 1.362460 0.256463 -0.068879 1.995179 -0.215076 1.430739 -0.000101 41 H 2.750776 -0.118738 4.502191 0.122930 0.963490 0.72885745E+01 0.69609474E+02 1.590475 1.559070 -0.615430 2.576719 0.999856 3.348944 9.119362 0.512815 1.250604 -0.716066 0.005439 0.024740 -0.004666 0.025757 0.002022 0.002627 0.003217 -0.009926 0.001595 -0.006304 -0.000896 0.007199 1.599264 1.324732 0.030782 -0.031395 2.073039 0.178894 1.400023 -0.000249 42 H 1.667058 -1.270496 4.536793 0.122284 1.019430 0.78474942E+01 0.77613151E+02 1.746505 1.690967 -1.195528 2.304601 0.994085 3.804929 11.126761 0.453243 1.366377 -0.688944 -0.027657 -0.009105 -0.003281 0.029302 -0.000477 0.002338 -0.007771 0.009948 0.007964 -0.010832 0.002570 0.008262 1.773455 2.196307 0.159945 -0.332680 1.541529 -0.059984 1.582528 0.000135 43 H 3.548515 -0.933106 2.452944 0.143658 0.911842 0.67119208E+01 0.64162540E+02 1.656393 1.590439 -1.242715 2.297961 0.994094 3.690855 10.788359 0.453370 1.413248 -0.679705 0.019939 0.004790 -0.000290 0.020509 0.004210 -0.003689 0.002460 0.008034 0.011350 -0.008844 0.002056 0.006788 1.682270 2.055426 0.217223 -0.408142 1.454894 -0.132305 1.536491 0.000340 44 H -1.928951 11.053916 2.486265 0.142073 0.932741 0.69202979E+01 0.65732476E+02 1.603639 1.555825 -0.767080 2.518773 0.999194 3.372406 9.385475 0.491613 1.311680 -0.702291 -0.004134 -0.015200 0.001997 0.015878 0.003655 -0.001469 0.001482 -0.009756 0.006079 -0.007476 0.002105 0.005372 1.611829 1.355273 0.222823 -0.003763 2.101377 0.205907 1.378836 -0.000036 45 H 2.010784 -0.568547 2.344010 0.150903 0.988774 0.72598482E+01 0.68234046E+02 1.537624 1.494423 -0.693807 2.553887 0.999987 3.026526 7.784243 0.564913 1.153588 -0.741727 -0.011702 0.008597 -0.000804 0.014543 -0.005618 -0.000204 0.000000 0.005851 0.011392 -0.008234 0.003754 0.004480 1.538775 1.547403 -0.300181 0.176615 1.637749 -0.238417 1.431174 -0.000070 46 H -0.186649 6.826428 3.102705 0.117659 0.993554 0.76003869E+01 0.73780929E+02 1.656690 1.617191 -0.722777 2.521742 0.999011 3.525965 9.866302 0.488967 1.290382 -0.706349 -0.002668 0.005106 -0.023731 0.024421 -0.006990 0.004669 -0.005060 -0.000200 0.015292 -0.009544 -0.002116 0.011660 1.671823 1.633325 -0.110099 0.286875 1.505733 -0.219860 1.876411 -0.000310 47 H -0.311882 5.891707 4.372751 0.131401 0.922199 0.68278655E+01 0.65264768E+02 1.644473 1.586733 -1.019988 2.399931 0.995867 3.603629 10.383419 0.463403 1.382782 -0.686416 -0.009605 -0.021669 0.018493 0.030063 -0.000365 -0.009515 0.002652 -0.001092 0.001870 -0.009899 -0.000031 0.009930 1.674842 1.720421 0.327032 -0.217508 1.794400 -0.219776 1.509705 0.000127 48 H 2.097646 6.408113 2.993771 0.139248 1.046816 0.79960200E+01 0.78369021E+02 1.691246 1.639663 -1.073148 2.366419 0.997633 3.510237 9.769957 0.495643 1.260859 -0.712655 0.003696 0.017475 -0.005198 0.018602 0.000362 -0.005178 -0.006216 0.006088 -0.016048 -0.010623 0.001896 0.008727 1.701150 1.711917 0.237796 -0.240743 1.732370 -0.284250 1.659163 -0.000023 49 H 2.009888 5.518244 4.300982 0.142106 0.891102 0.65487050E+01 0.61245656E+02 1.544727 1.505180 -0.733684 2.533953 0.999688 3.302325 9.068627 0.504816 1.297337 -0.705430 0.001137 0.001102 0.018421 0.018489 -0.003282 0.000797 0.001499 0.006813 0.015223 -0.007494 0.002183 0.005311 1.553564 1.537648 -0.130329 0.317767 1.421894 -0.224531 1.701151 -0.000042 50 H 1.308744 5.035808 2.965576 0.139804 0.966393 0.69682332E+01 0.65538422E+02 1.572254 1.507301 -0.669779 2.557187 0.999993 3.203101 8.541050 0.532629 1.222667 -0.723067 -0.011496 -0.010749 -0.005517 0.016677 -0.000336 0.001838 0.004782 -0.000110 -0.012747 -0.007142 0.002287 0.004855 1.595004 1.347914 0.064824 0.033317 1.891385 0.382129 1.545713 -0.000081 51 H 5.122110 9.336566 4.418888 0.322967 0.558543 0.36696464E+01 0.30602572E+02 1.274739 1.247385 -1.309907 2.379501 0.998977 2.723969 7.794902 0.461918 1.590040 -0.650532 -0.018287 0.006091 -0.023661 0.030518 0.005297 0.002779 0.000055 0.004311 0.020928 -0.009350 0.001303 0.008046 1.286046 1.331534 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0.81682863E+05 18.948111 16.566884 0.910826 2.005623 0.993447 83.253507 221.003936 0.434171 0.421613 -1.147462 -0.122482 -0.232307 0.004711 0.262660 -0.087795 -0.038839 -0.133507 0.290902 0.226037 -0.264454 0.130739 0.133715 21.044396 20.232063 -1.321997 0.208233 22.486360 0.519827 20.414766 0.405577 105 Rh 7.099790 0.103392 1.022060 0.770751 120.839235 0.27036513E+04 0.92351553E+05 19.861259 17.149031 1.026019 2.036908 0.992767 82.437573 217.600337 0.439595 0.407906 -1.162659 0.188789 0.044739 0.205008 0.282260 -0.003833 -0.144572 -0.001061 -0.054650 -0.584196 -0.258391 0.123752 0.134638 22.266556 18.335164 0.018576 -0.321828 22.850324 -2.685089 25.614179 0.414269 106 Rh 6.128859 -2.977636 5.669325 0.749533 104.759335 0.24137214E+04 0.80577931E+05 18.449292 16.507914 1.035950 2.034979 0.993237 83.149662 220.847835 0.433360 0.423378 -1.145668 0.159079 0.066463 -0.202238 0.265751 -0.115128 0.137562 0.062469 -0.181764 0.153123 -0.248390 0.119660 0.128729 20.159050 21.537930 0.634741 2.875244 20.692320 -0.105333 18.246899 0.376775 107 C 0.382675 -1.508484 7.337045 0.554647 20.479036 0.26598086E+03 0.55931094E+04 6.926623 5.800288 0.011332 2.066569 0.999811 22.397449 63.181342 0.614078 0.474329 -1.018563 -0.039707 -0.012597 -0.008040 0.042426 -0.028046 -0.041916 0.017970 0.034703 0.016069 -0.037440 -0.027515 0.064955 7.460404 6.561012 1.119466 1.988877 9.949498 0.289544 5.870703 -0.005476 108 C 1.231042 -0.438786 7.981680 -0.259753 27.699304 0.44583542E+03 0.10570328E+05 7.980946 7.002934 -0.075392 1.970491 0.997860 29.685391 86.301904 0.626290 0.412493 -1.064447 -0.079432 0.067643 0.063579 0.122178 -0.031405 -0.010907 -0.003197 -0.029964 0.013114 -0.039701 0.006730 0.032971 8.548078 8.552584 0.060418 -0.002757 9.931159 2.125380 7.160492 -0.000212 109 C 0.398046 0.502631 8.800610 -0.415676 25.148561 0.42205743E+03 0.98258346E+04 7.200532 6.587922 0.550833 2.138920 0.999246 30.780703 87.373311 0.682263 0.385617 -1.087437 0.064236 -0.080974 -0.070065 0.124868 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7.417788 6.677915 0.561516 2.263989 0.998567 25.687202 66.084478 0.738474 0.357662 -1.141280 -0.010037 -0.023202 0.043749 0.050528 -0.048336 -0.013622 0.023550 -0.003343 -0.201994 -0.072584 -0.013988 0.086572 7.872156 9.057784 -3.241797 -1.254078 8.598078 0.540399 5.960605 0.028535 173 O 9.417373 1.532880 8.084207 -0.460649 32.521019 0.52873857E+03 0.12622187E+05 8.008195 7.095355 0.499042 2.233551 0.998122 26.195239 67.989062 0.718578 0.357058 -1.143748 0.014728 0.056333 -0.025181 0.063438 -0.005543 0.030417 0.060280 0.011887 0.147906 -0.070679 -0.016635 0.087314 8.528289 6.076547 1.430503 1.694496 9.144819 2.067806 10.363501 0.030889 174 O 7.244241 2.688087 6.724450 -0.460713 30.285890 0.48624126E+03 0.11367897E+05 7.613641 6.774093 0.646675 2.279367 0.999297 26.047841 66.920681 0.740280 0.353901 -1.146205 0.044235 0.036241 -0.003303 0.057280 -0.063923 -0.011912 0.034600 -0.052886 -0.030502 -0.065949 -0.021247 0.087196 8.105876 7.915789 -1.812578 -1.037055 11.112779 1.483129 5.289060 0.032157 175 O 4.216134 12.180272 0.178140 -0.453310 28.965565 0.46521843E+03 0.10804979E+05 7.458416 6.688434 0.384235 2.189247 0.998966 26.319416 68.385293 0.731334 0.360598 -1.135768 -0.046465 0.011869 -0.025710 0.054414 0.008638 -0.039518 0.055876 -0.063680 0.096546 -0.075864 -0.009317 0.085181 7.852944 5.932623 -0.974240 -0.820721 6.575223 2.628525 11.050986 0.027904 176 O 7.906163 1.838674 0.338337 -0.461868 30.621273 0.47166610E+03 0.10960691E+05 7.716361 6.680885 0.641351 2.278396 0.999198 26.031969 67.019590 0.742742 0.354866 -1.143635 -0.031220 -0.035774 -0.027950 0.055097 -0.029779 -0.004068 -0.061683 -0.024867 0.089040 -0.067597 -0.011988 0.079585 8.415884 5.424988 0.617566 1.068964 8.311729 -2.915600 11.510935 0.032672 177 O 4.777014 -1.899879 4.604717 -0.456554 31.314432 0.50987247E+03 0.12090643E+05 7.866852 7.008011 0.404872 2.203691 0.997796 26.276624 68.505829 0.715087 0.361210 -1.137722 -0.018265 -0.028401 0.042724 0.054457 -0.028342 0.008395 0.021547 0.110287 -0.089610 -0.062967 -0.014062 0.077029 8.368093 12.511174 -0.737738 -0.553994 5.506731 -0.971032 7.086375 0.029354 178 O 1.427989 8.556606 4.448364 -0.459601 31.460118 0.51860992E+03 0.12329428E+05 7.842092 7.038671 0.478139 2.229030 0.997681 26.166927 67.933109 0.719171 0.358238 -1.141993 -0.029016 0.006703 0.049284 0.057583 0.054351 0.021674 -0.009803 -0.059905 -0.139480 -0.066635 -0.018722 0.085357 8.294043 8.225504 3.177649 -0.441323 9.917363 0.230339 6.739262 0.031754 179 O -4.284608 7.517653 8.641694 -0.761102 40.212332 0.73655101E+03 0.19077795E+05 9.263954 8.350487 0.384623 2.121312 0.997617 31.128361 83.803822 0.666084 0.355019 -1.146861 -0.170679 0.020875 0.021268 0.173262 -0.010614 0.007936 -0.009625 0.010990 -0.043641 -0.019299 -0.003686 0.022985 10.078457 12.881352 -2.811104 2.237582 9.528358 -1.470082 7.825661 0.001695 180 O -2.213995 6.332184 7.066632 -0.771250 47.508073 0.88636808E+03 0.23999484E+05 10.444841 9.227197 0.058845 2.032013 0.994825 31.276511 85.548424 0.628003 0.360211 -1.144919 0.034572 -0.068031 -0.138854 0.158442 0.014478 -0.012661 0.002907 -0.012444 -0.008900 -0.022196 0.003736 0.018459 11.606185 9.126913 2.478387 -0.127446 15.070173 2.099923 10.621469 0.000262 181 O -2.146459 6.134787 9.929682 -0.762416 48.852033 0.79959123E+03 0.21102355E+05 10.638069 8.713968 0.302188 2.104028 0.996520 30.976495 83.688315 0.651701 0.356119 -1.148031 0.008475 -0.096172 0.126704 0.159295 0.001945 0.008005 -0.001613 -0.029608 0.021420 -0.020845 0.009016 0.011828 12.473380 9.010514 -0.484020 5.384939 10.144051 -2.468595 18.265576 0.000811 182 O 2.786594 -4.462129 8.607091 -0.783115 46.210892 0.87042945E+03 0.23447212E+05 10.172351 9.111312 0.257607 2.086058 0.995224 31.519552 85.824109 0.635754 0.357651 -1.147649 0.089133 0.129493 0.010046 0.157525 0.009673 0.002149 -0.007653 0.010615 -0.022631 -0.015155 0.000140 0.015016 11.062351 12.158148 3.277881 -0.365575 11.460953 -1.773221 9.567951 -0.001041 183 O 6.470972 7.564526 6.470697 -0.455205 31.372191 0.53467053E+03 0.12808699E+05 7.831590 7.160445 0.376094 2.200515 0.996695 26.133524 68.108673 0.710988 0.359604 -1.140893 0.016558 0.049223 -0.024892 0.057591 -0.003399 0.049387 0.013677 0.079548 0.106998 -0.061379 -0.017769 0.079148 8.163129 9.295344 0.159783 2.733947 7.725674 -0.305751 7.468370 0.025517 184 O 10.828417 -3.582980 8.576333 -0.438219 28.868465 0.46756590E+03 0.10842795E+05 7.417819 6.677941 0.561515 2.263987 0.998567 25.687284 66.084763 0.738472 0.357663 -1.141280 0.010037 0.023202 -0.043748 0.050527 -0.048335 -0.013621 0.023550 -0.003343 -0.201997 -0.072585 -0.013986 0.086572 7.872191 9.057828 -3.241816 -1.254090 8.598112 0.540404 5.960632 0.028528 185 O -3.294736 4.874471 4.731593 -0.460655 32.521168 0.52874160E+03 0.12622277E+05 8.008221 7.095376 0.499043 2.233550 0.998122 26.195305 67.989287 0.718577 0.357058 -1.143748 -0.014728 -0.056333 0.025180 0.063438 -0.005544 0.030417 0.060281 0.011889 0.147902 -0.070680 -0.016633 0.087313 8.528318 6.076564 1.430507 1.694503 9.144849 2.067811 10.363542 0.030884 186 O -1.121604 3.719264 6.091350 -0.460719 30.286043 0.48624431E+03 0.11367987E+05 7.613670 6.774117 0.646673 2.279364 0.999297 26.047911 66.920930 0.740278 0.353901 -1.146205 -0.044234 -0.036241 0.003303 0.057280 -0.063924 -0.011911 0.034599 -0.052887 -0.030496 -0.065951 -0.021245 0.087196 8.105908 7.915826 -1.812589 -1.037062 11.112821 1.483136 5.289077 0.032152 187 O 1.906503 -5.772921 12.637660 -0.453321 28.965871 0.46522450E+03 0.10805157E+05 7.458475 6.688483 0.384230 2.189243 0.998966 26.319563 68.385823 0.731330 0.360599 -1.135768 0.046464 -0.011869 0.025710 0.054413 0.008641 -0.039519 0.055875 -0.063686 0.096545 -0.075867 -0.009313 0.085180 7.853010 5.932675 -0.974257 -0.820735 6.575276 2.628553 11.051080 0.027894 188 O -1.783526 4.568677 12.477463 -0.461878 30.621565 0.47167159E+03 0.10960852E+05 7.716417 6.680929 0.641345 2.278391 0.999198 26.032105 67.020074 0.742739 0.354867 -1.143635 0.031220 0.035773 0.027950 0.055096 -0.029783 -0.004069 -0.061682 -0.024865 0.089041 -0.067600 -0.011985 0.079585 8.415949 5.425024 0.617578 1.068970 8.311802 -2.915629 11.511021 0.032662 189 O 1.345623 8.307230 8.211083 -0.456554 31.314400 0.50987183E+03 0.12090624E+05 7.866847 7.008007 0.404873 2.203691 0.997796 26.276608 68.505772 0.715087 0.361210 -1.137722 0.018264 0.028401 -0.042724 0.054457 -0.028342 0.008395 0.021547 0.110287 -0.089609 -0.062966 -0.014062 0.077028 8.368087 12.511166 -0.737736 -0.553995 5.506727 -0.971031 7.086369 0.029354 190 O 4.694648 -2.149255 8.367436 -0.459601 31.460110 0.51860972E+03 0.12329422E+05 7.842090 7.038670 0.478139 2.229030 0.997681 26.166922 67.933090 0.719171 0.358238 -1.141993 0.029016 -0.006703 -0.049284 0.057583 0.054351 0.021674 -0.009803 -0.059905 -0.139480 -0.066635 -0.018722 0.085357 8.294042 8.225503 3.177649 -0.441323 9.917362 0.230339 6.739261 0.031754 191 O 10.407245 -1.110302 4.174106 -0.761096 40.212007 0.73654376E+03 0.19077557E+05 9.263895 8.350437 0.384613 2.121311 0.997617 31.128265 83.803403 0.666087 0.355019 -1.146861 0.170678 -0.020876 -0.021267 0.173260 -0.010614 0.007935 -0.009624 0.010995 -0.043643 -0.019299 -0.003686 0.022986 10.078388 12.881257 -2.811076 2.237561 9.528296 -1.470067 7.825612 0.001703 192 O 8.336632 0.075167 5.749168 -0.771247 47.507852 0.88636290E+03 0.23999307E+05 10.444806 9.227168 0.058837 2.032012 0.994825 31.276432 85.548121 0.628004 0.360211 -1.144919 -0.034572 0.068033 0.138855 0.158444 0.014477 -0.012661 0.002907 -0.012442 -0.008898 -0.022194 0.003736 0.018458 11.606145 9.126885 2.478379 -0.127446 15.070119 2.099913 10.621431 0.000268 193 O 8.269096 0.272564 2.886118 -0.762410 48.851579 0.79958269E+03 0.21102069E+05 10.637994 8.713913 0.302166 2.104026 0.996520 30.976360 83.687781 0.651704 0.356118 -1.148032 -0.008476 0.096171 -0.126704 0.159294 0.001945 0.008005 -0.001614 -0.029610 0.021420 -0.020846 0.009015 0.011831 12.473285 9.010450 -0.484014 5.384887 10.143981 -2.468570 18.265425 0.000823 194 O 3.336043 10.869480 4.208709 -0.783115 46.210817 0.87042775E+03 0.23447153E+05 10.172336 9.111300 0.257618 2.086062 0.995224 31.519537 85.824019 0.635755 0.357651 -1.147649 -0.089134 -0.129495 -0.010046 0.157527 0.009672 0.002149 -0.007653 0.010615 -0.022633 -0.015156 0.000140 0.015016 11.062334 12.158129 3.277873 -0.365573 11.460935 -1.773217 9.567939 -0.001038 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.954495 The total net atomic charge of the unit cell is -0.000008 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= 8779 The rms potential error without charges in kcal/mol is= 6.96100 The rms potential error with partial charges in kcal/mol is= 1.41385 The RRMSE value at monopole order= 0.20311 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.40021 The RRMSE value at monopole order with cloud penetration is= 0.20115 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.35188 The RRMSE value at dipole order= 0.05055 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.34831 The RRMSE value at dipole order with cloud penetration= 0.05004 ****************************************************** 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.