324 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.830000 0.000000 0.000000 }, { -7.415012 17.234021 0.000000 }, { 0.000000 -9.605177 32.531630 }] Zn -1.215173 -1.432594 18.337755 0.471561 Zn 9.530788 4.303386 23.833323 0.444156 Zn -1.705756 4.097447 30.091107 0.455882 Zn 1.215167 3.369994 2.071940 0.472100 Zn 5.299196 9.105974 7.567508 0.444571 Zn 1.705738 8.900035 13.825292 0.455762 Zn 6.199821 4.258850 30.459690 0.472100 Zn 2.115792 -1.477130 24.964122 0.444571 Zn 5.709250 -1.271191 18.706338 0.455760 Zn 8.630161 9.061438 14.193875 0.471562 Zn -2.115800 3.325458 8.698307 0.444156 Zn 9.120744 3.531397 2.440523 0.455884 H 1.468166 -0.434865 19.053776 0.090682 H 2.518129 0.951629 20.556737 0.115874 H -0.968405 1.483379 22.398027 0.113820 H -1.941251 0.108806 20.843015 0.085453 H 7.085765 4.895211 25.364912 0.088132 H 4.797497 4.548890 25.277077 0.125282 H 5.203841 2.751280 21.734382 0.129287 H 7.535116 3.200950 21.880774 0.097015 H -2.325352 3.318592 27.284278 0.094109 H -1.155264 2.713439 25.306355 0.118359 H 2.076191 4.577513 26.802810 0.123373 H 0.934281 4.874770 28.761214 0.085746 H 0.252102 2.326283 31.555681 0.086312 H 1.981280 12.057214 0.500987 0.137962 H 1.807766 16.154385 0.224468 0.140190 H -0.048950 6.134203 31.184821 0.081158 H 0.814166 0.969701 3.650049 0.082061 H 14.238283 -0.872470 3.900542 0.133708 H 12.687065 0.038599 0.289532 0.134702 H -0.885352 1.959599 0.309050 0.086348 H 4.242856 9.323589 4.681302 0.086800 H 4.061929 10.804437 2.992910 0.144774 H 5.737716 13.569388 5.383985 0.135039 H 5.665050 12.117866 7.043098 0.083704 H -1.468174 4.367723 2.787961 0.089673 H -2.518139 5.754217 4.290922 0.114850 H 0.968393 6.285967 6.132212 0.113920 H 1.941243 4.911395 4.577200 0.085125 H 7.744217 9.697799 9.099097 0.088764 H -4.797513 9.351479 9.011262 0.124455 H 9.626147 7.553869 5.468567 0.128243 H 7.294870 8.003539 5.614959 0.097115 H 2.325336 8.121180 11.018463 0.094744 H 1.155250 7.516028 9.040540 0.117862 H -2.076209 9.380102 10.536995 0.121233 H -0.934299 9.677358 12.495399 0.085853 H -0.252118 7.128871 15.289866 0.085290 H -1.981296 7.254625 16.766802 0.137417 H -1.807788 11.351796 16.490283 0.140701 H 0.048928 10.936791 14.919006 0.081653 H -0.814168 -3.832888 19.915864 0.080233 H 0.591717 -5.675058 20.166357 0.133638 H 2.142935 -4.763990 16.555347 0.133833 H 0.885350 -2.842989 16.574865 0.088176 H -4.242870 4.521000 20.947117 0.087683 H -4.061945 6.001848 19.258725 0.144277 H -5.737738 8.766800 21.649800 0.134853 H -5.665070 7.315277 23.308913 0.083899 H 8.883162 3.261121 29.743669 0.089673 H 9.933127 1.874627 28.240708 0.114850 H 6.446595 1.342877 26.399418 0.113920 H 5.473745 2.717449 27.954430 0.085125 H -0.329229 -2.068955 23.432533 0.088763 H 12.212501 -1.722635 23.520368 0.124455 H -2.211159 0.074975 27.063063 0.128243 H 0.120118 -0.374695 26.916671 0.097115 H 5.089652 -0.492336 21.513167 0.094744 H 6.259738 0.112816 23.491090 0.117862 H 9.491197 -1.751258 21.994635 0.121233 H 8.349287 -2.048514 20.036231 0.085853 H 7.667106 0.499973 17.241764 0.085290 H 9.396284 0.374219 15.764828 0.137417 H 9.222776 -3.722952 16.041347 0.140701 H 7.366060 -3.307947 17.612624 0.081654 H 8.229156 11.461732 12.615766 0.080233 H 6.823271 13.303902 12.365273 0.133638 H 5.272053 12.392834 15.976283 0.133833 H 6.529638 10.471833 15.956765 0.088176 H 11.657858 3.107844 11.584513 0.087683 H 11.476933 1.626996 13.272905 0.144278 H 13.152726 -1.137956 10.881830 0.134853 H 13.080058 0.313567 9.222717 0.083899 H 5.946822 8.063709 13.477854 0.090682 H 4.896859 6.677215 11.974893 0.115874 H 8.383393 6.145465 10.133603 0.113820 H 9.356239 7.520038 11.688615 0.085453 H 0.329223 2.733633 7.166718 0.088132 H 2.617491 3.079954 7.254553 0.125281 H 2.211147 4.877564 10.797248 0.129287 H -0.120128 4.427894 10.650856 0.097015 H 9.740340 4.310252 5.247352 0.094109 H 8.570252 4.915405 7.225275 0.118359 H 5.338797 3.051331 5.728820 0.123373 H 6.480707 2.754074 3.770416 0.085746 H 7.162886 5.302561 0.975949 0.086312 H 5.433708 -4.428370 32.030643 0.137962 H 5.607222 -8.525541 32.307162 0.140190 H 7.463938 1.494641 1.346809 0.081158 H 6.600822 6.659143 28.881581 0.082061 H -6.823295 8.501314 28.631088 0.133708 H -5.272077 7.590245 32.242098 0.134702 H -6.529660 5.669245 32.222580 0.086348 H 3.172132 -1.694745 27.850328 0.086800 H 3.353059 -3.175593 29.538720 0.144774 H 1.677272 -5.940544 27.147645 0.135039 H 1.749938 -4.489022 25.488532 0.083704 C 0.947633 -0.030897 19.740193 0.107532 C 1.586805 0.790309 20.647826 -0.126227 C 0.891278 1.379508 21.675825 0.060718 C -0.430075 1.103538 21.711610 -0.140440 C -1.009927 0.286570 20.777952 0.072331 C 1.503756 2.149296 22.687559 0.375881 C 6.710567 4.409705 24.639457 0.080496 C 5.343241 4.210806 24.577646 -0.142731 C 4.753008 3.541766 23.539887 0.067683 C 5.564209 3.167230 22.508635 -0.139366 C 6.970093 3.419131 22.612736 0.086747 C 3.293736 3.237487 23.543141 0.364641 C -1.395511 3.499802 27.219215 0.099125 C -0.716297 3.207024 25.992772 -0.149845 C 0.573913 3.641488 25.817102 0.053959 C 1.183426 4.264929 26.880886 -0.144820 C 0.492347 4.431191 28.045518 0.080464 C 1.370285 3.300795 24.636203 0.393863 C 0.563531 3.182565 31.819187 0.094188 C 1.603114 12.850706 0.136633 -0.146147 C 2.120680 14.132981 0.474962 0.055596 C 1.523030 15.279118 -0.009759 -0.148270 C 0.385570 5.397725 31.601225 0.093022 C 3.284835 14.257367 1.372835 0.390400 C 0.143850 0.814638 2.996163 0.085773 C 14.178963 -0.314894 3.132796 -0.144153 C 13.292129 -0.592920 2.101543 0.068274 C 13.244673 0.236664 1.031253 -0.139802 C 14.017315 1.366821 1.044265 0.096659 C 5.025876 15.446360 2.143834 0.374415 C 4.554285 10.209477 4.821188 0.081833 C 4.404502 11.068276 3.838732 -0.150162 C 4.787114 12.435250 4.111998 0.097760 C 5.356586 12.712035 5.240846 -0.147087 C 5.412941 11.818428 6.177757 0.107182 C 4.474201 13.459721 3.093758 0.362163 C -0.947641 4.771692 3.474378 0.109043 C -1.586815 5.592897 4.382011 -0.125944 C -0.891288 6.182096 5.410010 0.062462 C 0.430065 5.906127 5.445795 -0.142255 C 1.009919 5.089158 4.512137 0.073964 C -1.503768 6.951884 6.421744 0.374448 C 8.119417 9.212294 8.373642 0.080776 C 9.486743 9.013395 8.311831 -0.142105 C 10.076978 8.344354 7.274072 0.067368 C 9.265777 7.969818 6.242820 -0.137368 C 7.859893 8.221719 6.346921 0.086529 C -3.293750 8.040075 7.277326 0.364983 C 1.395495 8.302391 10.953400 0.098026 C 0.716281 8.009613 9.726957 -0.149472 C -0.573929 8.444076 9.551287 0.055145 C -1.183442 9.067518 10.615071 -0.142854 C -0.492365 9.233779 11.779703 0.080033 C -1.370299 8.103383 8.370388 0.395304 C -0.563549 7.985153 15.553372 0.094478 C -1.603132 8.048117 16.402448 -0.143439 C -2.120700 9.330392 16.740777 0.055218 C -1.523052 10.476529 16.256056 -0.149313 C -0.385590 10.200314 15.335410 0.092964 C -3.284855 9.454778 17.638650 0.390393 C -0.143852 -3.987951 19.261978 0.085760 C 0.651037 -5.117483 19.398611 -0.143852 C 1.537871 -5.395509 18.367358 0.067731 C 1.585327 -4.565924 17.297068 -0.137372 C 0.812683 -3.435768 17.310080 0.092870 C -5.025898 10.643772 18.409649 0.374741 C -4.554301 5.406888 21.087003 0.079274 C -4.404518 6.265687 20.104547 -0.148006 C -4.787134 7.632662 20.377813 0.095539 C -5.356606 7.909446 21.506661 -0.146662 C -5.412959 7.015839 22.443572 0.107323 C -4.474221 8.657133 19.359573 0.362943 C 8.362629 2.857152 29.057252 0.109043 C 9.001803 2.035947 28.149619 -0.125945 C 8.306276 1.446748 27.121620 0.062462 C 6.984923 1.722717 27.085835 -0.142255 C 6.405069 2.539686 28.019493 0.073964 C 8.918756 0.676960 26.109886 0.374448 C -0.704429 -1.583450 24.157988 0.080776 C -2.071755 -1.384551 24.219799 -0.142105 C -2.661990 -0.715510 25.257558 0.067368 C -1.850789 -0.340974 26.288810 -0.137368 C -0.444905 -0.592875 26.184709 0.086529 C 10.708738 -0.411231 25.254304 0.364982 C 6.019493 -0.673547 21.578230 0.098025 C 6.698707 -0.380769 22.804673 -0.149472 C 7.988917 -0.815232 22.980343 0.055146 C 8.598430 -1.438674 21.916559 -0.142854 C 7.907353 -1.604935 20.751927 0.080033 C 8.785287 -0.474539 24.161242 0.395304 C 7.978537 -0.356309 16.978258 0.094477 C 9.018120 -0.419273 16.129182 -0.143439 C 9.535688 -1.701548 15.790853 0.055218 C 8.938040 -2.847685 16.275574 -0.149313 C 7.800578 -2.571470 17.196220 0.092964 C 10.699843 -1.825934 14.892980 0.390393 C 7.558840 11.616795 13.269652 0.085760 C 6.763951 12.746327 13.133019 -0.143852 C 13.292129 -4.209668 14.164272 0.067731 C 5.829661 12.194768 15.234562 -0.137373 C 6.602305 11.064612 15.221550 0.092870 C 12.440886 -3.014928 14.121981 0.374741 C 11.969289 2.221956 11.444627 0.079274 C 11.819506 1.363157 12.427083 -0.148006 C 12.202122 -0.003818 12.153817 0.095539 C 12.771594 -0.280602 11.024969 -0.146662 C 12.827947 0.613005 10.088058 0.107323 C 11.889209 -1.028289 13.172057 0.362943 C 6.467355 7.659741 12.791437 0.107532 C 5.828183 6.838535 11.883804 -0.126227 C 6.523710 6.249336 10.855805 0.060718 C 7.845063 6.525306 10.820020 -0.140440 C 8.424915 7.342274 11.753678 0.072331 C 5.911232 5.479548 9.844071 0.375881 C 0.704421 3.219139 7.892173 0.080496 C 2.071747 3.418038 7.953984 -0.142731 C 2.661980 4.087078 8.991743 0.067683 C 1.850779 4.461614 10.022995 -0.139366 C 0.444895 4.209713 9.918894 0.086747 C 4.121252 4.391357 8.988489 0.364641 C 8.810499 4.129042 5.312415 0.099125 C 8.131285 4.421820 6.538858 -0.149844 C 6.841075 3.987356 6.714528 0.053959 C 6.231562 3.363915 5.650744 -0.144820 C 6.922641 3.197653 4.486112 0.080464 C 6.044703 4.328049 7.895427 0.393863 C 6.851457 4.446279 0.712443 0.094188 C 5.811874 -5.221862 32.394997 -0.146148 C 5.294308 -6.504137 32.056668 0.055596 C 5.891958 1.954903 0.009759 -0.148269 C 7.029418 2.231119 0.930405 0.093022 C 4.130153 -6.628523 31.158795 0.390400 C 7.271138 6.814206 29.535467 0.085773 C -6.763975 7.943738 29.398834 -0.144153 C 1.537871 -9.012257 30.430087 0.068273 C -5.829685 7.392180 31.500377 -0.139802 C -6.602327 6.262023 31.487365 0.096659 C 2.389112 -7.817516 30.387796 0.374415 C 2.860703 -2.580633 27.710442 0.081833 C 3.010486 -3.439432 28.692898 -0.150162 C 2.627874 -4.806406 28.419632 0.097760 C 2.058402 -5.083191 27.290784 -0.147087 C 2.002047 -4.189584 26.353873 0.107182 C 2.940787 -5.830877 29.437872 0.362163 I -0.927916 -0.139149 16.175052 -0.465744 I 11.395963 -2.204291 19.286702 -0.468435 I -3.896589 2.337104 23.097457 -0.428510 I -4.886049 5.347628 26.110212 -0.453040 I -2.830610 1.812157 30.518573 -0.469074 I -2.928936 6.212021 30.072564 -0.431858 I 0.927910 -4.941738 32.440867 -0.465602 I 3.434032 2.598297 3.020887 -0.468404 I 3.896576 7.139693 6.831642 -0.428647 I 4.886031 10.150216 9.844397 -0.453105 I 2.830595 6.614745 14.252758 -0.469232 I 2.928914 11.014610 13.806749 -0.431949 I 6.487078 12.570582 0.090763 -0.465602 I 3.980956 5.030547 29.510743 -0.468404 I 3.518412 0.489151 25.699988 -0.428647 I 2.528957 -2.521372 22.687233 -0.453105 I 4.584393 1.014099 18.278872 -0.469231 I 4.486074 -3.385766 18.724881 -0.431949 I 8.342904 7.767993 16.356578 -0.465745 I -3.980975 9.833135 13.244928 -0.468435 I 11.311577 5.291740 9.434173 -0.428510 I 12.301037 2.281216 6.421418 -0.453040 I 10.245598 5.816687 2.013057 -0.469075 I 10.343924 1.416823 2.459066 -0.431859 N -0.317366 -0.277371 19.769472 -0.158675 N 7.499523 3.934366 23.692786 -0.161239 N -0.771169 4.007803 28.253721 -0.162365 N 2.859218 2.500641 22.524901 -0.372525 N 2.593759 3.717913 24.577646 -0.383312 N 0.772636 2.562312 23.728571 -0.387235 N -0.032635 4.219930 31.340972 -0.152219 N 0.029658 1.681856 2.020214 -0.164687 N 5.128205 10.494796 6.037871 -0.184913 N 4.036715 15.356612 1.268734 -0.370923 N 5.303197 14.558461 3.119783 -0.395962 N 3.486523 13.287420 2.241429 -0.392957 N 0.317358 4.525218 3.503657 -0.159533 N 7.330461 8.736954 7.426971 -0.161969 N 0.771151 8.810392 11.987906 -0.161677 N -2.859230 7.303229 6.259086 -0.372945 N -2.593775 8.520502 8.311831 -0.385059 N -0.772650 7.364901 7.462756 -0.387226 N 0.032617 9.022519 15.075157 -0.152574 N -0.029662 -3.120732 18.286029 -0.161798 N -5.128223 5.692207 22.303686 -0.184105 N -4.036737 10.554024 17.534549 -0.371821 N -5.303219 9.755873 19.385598 -0.394822 N -3.486543 8.484831 18.507244 -0.393597 N 7.097630 3.103626 29.027973 -0.159533 N 0.084527 -1.108110 25.104659 -0.161969 N 6.643837 -1.181548 20.543724 -0.161676 N 10.274218 0.325615 26.272544 -0.372945 N 10.008763 -0.891658 24.219799 -0.385058 N 8.187638 0.263943 25.068874 -0.387226 N 7.382371 -1.393675 17.456473 -0.152574 N 7.444650 10.749576 14.245601 -0.161798 N 12.543211 1.936637 10.227944 -0.184105 N 11.451725 -2.925180 14.997081 -0.371821 N 12.718207 -2.127029 13.146032 -0.394822 N 10.901531 -0.855987 14.024386 -0.393597 N 7.732354 7.906215 12.762158 -0.158676 N -0.084535 3.694478 8.838844 -0.161239 N 8.186157 3.621041 4.277909 -0.162365 N 4.555770 5.128203 10.006729 -0.372525 N 4.821229 3.910931 7.953984 -0.383312 N 6.642352 5.066532 8.803059 -0.387235 N 7.447623 3.408914 1.190658 -0.152219 N 7.385330 5.946988 30.511416 -0.164688 N 2.286783 -2.865952 26.493759 -0.184913 N 3.378273 -7.727768 31.262896 -0.370923 N 2.111791 -6.929617 29.411847 -0.395962 N 3.928465 -5.658576 30.290201 -0.392956 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 Zn -1.215173 -1.432594 18.337755 0.471561 134.222258 0.31942968E+04 0.11677023E+06 21.385177 18.431783 0.324450 1.861754 0.998424 59.086559 175.732745 0.420106 0.398833 -1.139036 -0.009455 0.003286 -0.004598 0.011016 0.003125 -0.012884 -0.000008 0.037290 -0.020297 -0.015764 -0.011389 0.027152 25.428124 23.220164 -1.087200 5.054490 26.383946 6.560981 26.680264 0.000005 2 Zn 9.530788 4.303386 23.833323 0.444156 135.185851 0.33138561E+04 0.12232165E+06 21.521733 18.800627 0.321340 1.851329 0.998489 60.274878 180.441285 0.414853 0.399984 -1.137631 0.012360 -0.003204 0.003809 0.013325 -0.003603 -0.013356 0.006749 -0.031349 0.019589 -0.024671 0.004714 0.019957 25.270785 27.235010 1.302951 -0.090316 24.090445 -6.505619 24.486899 0.000006 3 Zn -1.705756 4.097447 30.091107 0.455882 135.645901 0.32115624E+04 0.11765237E+06 21.591389 18.519515 0.308459 1.853564 0.998301 59.683849 178.156709 0.417492 0.400474 -1.136971 -0.011786 -0.012344 0.001535 0.017137 0.011804 0.022155 0.010872 0.012315 0.038067 -0.020115 -0.014511 0.034626 25.182978 28.539956 -1.704786 2.023057 19.726350 3.296136 27.282628 0.000005 4 Zn 1.215167 3.369994 2.071940 0.472100 134.210603 0.31940815E+04 0.11676309E+06 21.386338 18.432967 0.320962 1.860787 0.998401 59.083569 175.737637 0.420021 0.398911 -1.138954 0.008468 0.003177 -0.004414 0.010064 -0.003831 0.012663 0.000764 0.038014 -0.019317 -0.016807 -0.010468 0.027275 25.429618 23.221367 1.086098 -5.054738 26.385032 6.562822 26.682455 0.000005 5 Zn 5.299196 9.105974 7.567508 0.444571 135.222295 0.33146644E+04 0.12236394E+06 21.529669 18.806111 0.320324 1.851004 0.998504 60.278686 180.485903 0.414670 0.400119 -1.137488 -0.011658 -0.003386 0.003688 0.012687 0.003109 0.012984 0.006561 -0.031529 0.019495 -0.024462 0.004972 0.019490 25.281382 27.237905 -1.301296 0.092079 24.104777 -6.512754 24.501463 0.000006 6 Zn 1.705738 8.900035 13.825292 0.455762 135.659721 0.32111723E+04 0.11763351E+06 21.592235 18.517230 0.312163 1.854449 0.998281 59.683290 178.146677 0.417560 0.400424 -1.137017 0.013007 -0.012560 0.001176 0.018120 -0.012254 -0.021344 0.010563 0.012376 0.038009 -0.020434 -0.013507 0.033941 25.187485 28.547223 1.705599 -2.026984 19.725277 3.295704 27.289955 0.000005 7 Zn 6.199821 4.258850 30.459690 0.472100 134.210607 0.31940817E+04 0.11676309E+06 21.386337 18.432966 0.320963 1.860788 0.998401 59.083572 175.737638 0.420021 0.398911 -1.138954 -0.008468 -0.003177 0.004414 0.010064 -0.003831 0.012663 0.000764 0.038014 -0.019317 -0.016807 -0.010468 0.027274 25.429616 23.221367 1.086098 -5.054738 26.385031 6.562821 26.682451 0.000005 8 Zn 2.115792 -1.477130 24.964122 0.444571 135.222304 0.33146647E+04 0.12236395E+06 21.529670 18.806113 0.320323 1.851004 0.998504 60.278689 180.485917 0.414670 0.400120 -1.137488 0.011658 0.003386 -0.003688 0.012687 0.003109 0.012984 0.006561 -0.031530 0.019495 -0.024462 0.004972 0.019490 25.281382 27.237903 -1.301296 0.092079 24.104779 -6.512755 24.501465 0.000006 9 Zn 5.709250 -1.271191 18.706338 0.455760 135.659730 0.32111728E+04 0.11763354E+06 21.592244 18.517238 0.312161 1.854449 0.998281 59.683284 178.146711 0.417560 0.400424 -1.137016 -0.013007 0.012560 -0.001176 0.018120 -0.012254 -0.021344 0.010563 0.012376 0.038010 -0.020434 -0.013507 0.033941 25.187496 28.547235 1.705600 -2.026987 19.725288 3.295705 27.289965 0.000005 10 Zn 8.630161 9.061438 14.193875 0.471562 134.222301 0.31942977E+04 0.11677026E+06 21.385170 18.431776 0.324454 1.861755 0.998424 59.086580 175.732750 0.420106 0.398832 -1.139037 0.009455 -0.003286 0.004598 0.011015 0.003125 -0.012883 -0.000008 0.037290 -0.020297 -0.015763 -0.011389 0.027152 25.428117 23.220156 -1.087200 5.054489 26.383940 6.560982 26.680256 0.000005 11 Zn -2.115800 3.325458 8.698307 0.444156 135.185851 0.33138561E+04 0.12232165E+06 21.521731 18.800626 0.321340 1.851329 0.998489 60.274880 180.441279 0.414853 0.399984 -1.137631 -0.012360 0.003204 -0.003809 0.013325 -0.003603 -0.013357 0.006749 -0.031349 0.019589 -0.024671 0.004714 0.019957 25.270782 27.235006 1.302951 -0.090315 24.090445 -6.505619 24.486896 0.000006 12 Zn 9.120744 3.531397 2.440523 0.455884 135.645884 0.32115617E+04 0.11765233E+06 21.591380 18.519506 0.308461 1.853565 0.998301 59.683853 178.156669 0.417492 0.400474 -1.136972 0.011786 0.012344 -0.001535 0.017136 0.011804 0.022155 0.010872 0.012315 0.038066 -0.020115 -0.014511 0.034626 25.182967 28.539943 -1.704784 2.023056 19.726340 3.296134 27.282617 0.000005 13 H 1.468166 -0.434865 19.053776 0.090682 1.244013 0.90510168E+01 0.92812515E+02 1.994659 1.817808 -1.390179 2.212557 0.991594 4.000491 11.931212 0.436282 1.369083 -0.688265 0.026893 -0.019880 -0.031879 0.046203 -0.000304 -0.004123 0.013555 0.007901 -0.002666 -0.016137 0.003408 0.012729 2.107890 1.983814 -0.254709 -0.441837 1.951433 0.606185 2.388421 -0.000001 14 H 2.518129 0.951629 20.556737 0.115874 1.216947 0.90294782E+01 0.93136051E+02 1.995569 1.837517 -1.607583 2.104185 0.991317 4.230891 12.925206 0.423467 1.402270 -0.679753 0.034305 0.007011 -0.004809 0.035343 -0.002930 -0.002002 -0.001112 0.010419 -0.011769 -0.005653 -0.002515 0.008169 2.086921 2.861521 0.219895 -0.063037 1.654207 0.138550 1.745035 -0.000001 15 H -0.968405 1.483379 22.398027 0.113820 1.208932 0.90874794E+01 0.93433466E+02 1.949402 1.814775 -1.598351 2.106775 0.991523 4.158293 12.485081 0.438343 1.359044 -0.688401 -0.021059 0.013614 0.023258 0.034202 0.001901 -0.010612 0.000270 0.015483 -0.007749 -0.009381 -0.006044 0.015426 2.026971 2.100250 -0.196791 -0.374429 1.773030 0.408775 2.207634 -0.000001 16 H -1.941251 0.108806 20.843015 0.085453 1.486094 0.11270038E+02 0.12189289E+03 2.225149 2.013202 -1.501594 2.146065 0.991380 4.269181 13.011326 0.419926 1.348592 -0.691921 -0.043118 -0.003274 0.008045 0.043984 0.000233 -0.009918 0.007210 0.019051 0.013586 -0.015260 -0.001418 0.016678 2.350909 3.377512 0.313425 0.001264 1.809014 0.129547 1.866201 -0.000002 17 H 7.085765 4.895211 25.364912 0.088132 1.531818 0.11622899E+02 0.12543661E+03 2.191946 1.987570 -1.428347 2.177583 0.993446 4.071272 12.001096 0.445282 1.274564 -0.708723 0.009077 0.025642 0.036905 0.045847 -0.006986 -0.008924 0.014190 0.006347 0.023950 -0.015852 -0.006187 0.022040 2.310472 2.220182 0.436136 0.546747 2.084660 0.581321 2.626574 -0.000002 18 H 4.797497 4.548890 25.277077 0.125282 1.338072 0.10223980E+02 0.10662063E+03 2.000873 1.867252 -1.269946 2.276400 0.995729 3.695061 10.629579 0.459270 1.278842 -0.709705 -0.017761 0.014647 0.027269 0.035688 -0.001361 -0.001650 0.009826 -0.009341 0.015234 -0.007429 -0.006329 0.013758 2.056976 2.320615 -0.125715 -0.424143 1.682774 0.293020 2.167537 -0.000001 19 H 5.203841 2.751280 21.734382 0.129287 1.278665 0.98147786E+01 0.10218791E+03 1.988543 1.864325 -1.521013 2.161814 0.992183 3.897749 11.522582 0.442989 1.327988 -0.697029 -0.013923 -0.014254 -0.030214 0.036193 -0.002205 -0.001008 0.003287 -0.001436 0.022849 -0.006234 -0.002501 0.008734 2.030447 2.027547 0.217698 0.283675 1.815321 0.398242 2.248473 -0.000002 20 H 7.535116 3.200950 21.880774 0.097015 1.448450 0.11090080E+02 0.11781208E+03 2.112017 1.947440 -1.046222 2.377632 0.996738 3.706289 10.696815 0.449600 1.282403 -0.710511 0.023033 -0.008943 -0.042212 0.048911 0.006186 -0.003128 0.009394 0.012018 0.046438 -0.019177 0.000855 0.018323 2.197884 2.409328 -0.068196 -0.699175 1.769556 0.170646 2.414770 -0.000001 21 H -2.325352 3.318592 27.284278 0.094109 1.151586 0.81771299E+01 0.82050126E+02 1.917432 1.744159 -1.316932 2.245579 0.992569 3.999886 11.942849 0.437548 1.395091 -0.682527 -0.049377 -0.005123 -0.001249 0.049658 0.007696 0.000170 0.012179 0.023990 -0.001463 -0.020799 0.005186 0.015613 2.039675 2.959852 0.237289 -0.096123 1.548229 0.054175 1.610944 -0.000001 22 H -1.155264 2.713439 25.306355 0.118359 1.190258 0.90474458E+01 0.93317967E+02 1.961382 1.837052 -1.607710 2.105463 0.991556 4.208860 12.835278 0.424540 1.398776 -0.680540 -0.017354 -0.019416 -0.023632 0.035166 0.010305 0.002151 0.006996 0.006354 -0.010822 -0.011783 -0.002796 0.014579 2.025767 2.010356 0.277382 0.271372 1.859740 0.440147 2.207204 -0.000001 23 H 2.076191 4.577513 26.802810 0.123373 1.449250 0.11120129E+02 0.11911487E+03 2.142112 1.969089 -1.549371 2.139882 0.992548 3.991441 11.859010 0.437319 1.307531 -0.701708 0.032430 0.014166 -0.001043 0.035405 0.009348 0.003254 0.002406 0.003274 -0.016984 -0.006847 -0.006339 0.013186 2.228207 2.963284 0.354780 -0.204073 1.749968 0.114564 1.971368 -0.000001 24 H 0.934281 4.874770 28.761214 0.085746 1.430379 0.10339818E+02 0.10910638E+03 2.160798 1.920795 -1.268759 2.261580 0.993216 4.009462 11.946871 0.433799 1.338075 -0.695455 0.025319 0.025645 0.030165 0.046997 0.011744 -0.000497 0.008833 0.009544 0.005252 -0.016796 0.002948 0.013848 2.344848 2.039888 0.305637 0.500270 1.900277 0.695524 3.094379 -0.000002 25 H 0.252102 2.326283 31.555681 0.086312 1.620875 0.12191257E+02 0.13250044E+03 2.265626 2.030701 -1.201629 2.291069 0.995545 3.861915 11.243030 0.444286 1.268454 -0.713055 -0.006999 -0.043628 -0.009967 0.045296 -0.010755 0.008706 -0.004058 -0.029016 -0.018843 -0.019089 -0.003674 0.022762 2.389208 2.101586 0.596756 0.352035 3.051685 0.462499 2.014354 -0.000002 26 H 1.981280 12.057214 0.500987 0.137962 1.231623 0.91035911E+01 0.91445003E+02 1.848183 1.731105 -1.048986 2.393610 0.997926 3.327079 9.137459 0.493962 1.234426 -0.722084 0.011643 -0.037300 0.012628 0.041065 0.000644 0.003998 -0.004492 -0.030182 -0.047724 -0.017935 -0.005623 0.023558 1.892365 1.752322 -0.280877 0.318100 2.154793 -0.320257 1.769979 -0.000001 27 H 1.807766 16.154385 0.224468 0.140190 1.285238 0.97333402E+01 0.10144659E+03 2.027425 1.882328 -1.465780 2.195719 0.992604 3.853189 11.514118 0.430497 1.365086 -0.690078 0.011091 0.036087 0.007085 0.038412 -0.002735 0.006998 -0.006080 -0.018566 -0.007840 -0.012858 -0.001363 0.014221 2.098888 1.878734 0.189232 0.220019 2.668595 0.360838 1.749337 -0.000003 28 H -0.048950 6.134203 31.184821 0.081158 1.595595 0.12073544E+02 0.13135502E+03 2.253989 2.028434 -1.261205 2.253559 0.995812 4.013001 11.821149 0.440531 1.277962 -0.709276 -0.013083 0.039569 -0.019301 0.045929 0.007673 0.003976 0.002285 -0.030808 -0.016791 -0.015567 -0.004824 0.020391 2.378934 2.294793 -0.687307 0.443628 2.739940 -0.346243 2.102071 -0.000002 29 H 0.814166 0.969701 3.650049 0.082061 1.708058 0.13162792E+02 0.14623724E+03 2.357889 2.117939 -1.379346 2.203663 0.993521 4.076286 12.108455 0.431406 1.277939 -0.709737 0.028872 -0.000493 0.033162 0.043972 0.001713 0.011152 -0.012927 -0.018724 0.034364 -0.020898 -0.001917 0.022815 2.503980 2.724324 0.489761 0.832737 2.124627 0.391872 2.662990 -0.000002 30 H 14.238283 -0.872470 3.900542 0.133708 1.324451 0.10031276E+02 0.10338149E+03 1.947508 1.823447 -1.134564 2.345710 0.997361 3.463595 9.678997 0.478144 1.242972 -0.719839 0.005105 -0.018996 0.034027 0.039303 -0.001761 0.012622 -0.010280 0.013835 0.035797 -0.017106 -0.005704 0.022810 1.984832 1.592772 0.145760 0.051124 2.120917 -0.465241 2.240806 -0.000001 31 H 12.687065 0.038599 0.289532 0.134702 1.312270 0.10202734E+02 0.10714434E+03 2.042696 1.919593 -1.287085 2.283159 0.994361 3.714462 10.988688 0.430646 1.354357 -0.694371 -0.022157 -0.004005 -0.032197 0.039289 -0.000763 0.009226 -0.006589 -0.007982 0.047401 -0.014827 -0.005525 0.020352 2.108156 2.104916 0.306397 0.381944 1.883754 0.237408 2.335798 -0.000001 32 H -0.885352 1.959599 0.309050 0.086348 1.553288 0.12262558E+02 0.13376517E+03 2.218009 2.051160 -1.172591 2.305454 0.995561 3.897877 11.450940 0.436410 1.286617 -0.708956 -0.012134 0.024097 -0.040032 0.048274 0.004182 0.016065 -0.001180 0.003193 0.038438 -0.016424 -0.005942 0.022365 2.288914 1.778072 0.108671 -0.095114 2.465462 -0.638894 2.623207 -0.000002 33 H 4.242856 9.323589 4.681302 0.086800 1.561403 0.11733909E+02 0.12584087E+03 2.159273 1.951365 -1.303480 2.239198 0.994328 3.887045 11.103338 0.469312 1.216930 -0.723209 -0.021356 -0.035289 -0.017541 0.044823 0.006401 0.014049 0.009391 -0.002417 0.038770 -0.015133 -0.009211 0.024345 2.290850 1.807197 0.476659 0.044637 3.305235 -0.153372 1.760119 -0.000001 34 H 4.061929 10.804437 2.992910 0.144774 1.210535 0.89123089E+01 0.88914316E+02 1.817156 1.705074 -1.085553 2.383224 0.997454 3.269998 8.905751 0.501877 1.223284 -0.724824 -0.011199 -0.017884 -0.035227 0.041063 0.012893 0.006789 0.008933 -0.020011 0.020417 -0.019927 -0.001402 0.021329 1.850366 1.528196 0.049986 0.345397 1.676496 0.025230 2.346407 -0.000001 35 H 5.737716 13.569388 5.383985 0.135039 1.151506 0.82042290E+01 0.79524134E+02 1.693619 1.583854 -1.044260 2.387918 0.998306 3.192390 8.345284 0.551088 1.146631 -0.742661 0.020626 0.026976 0.006575 0.034588 0.009805 0.010446 0.009544 -0.004724 -0.002265 -0.011893 -0.008063 0.019956 1.736623 1.414057 0.311381 0.069670 2.268272 -0.056792 1.527538 -0.000003 36 H 5.665050 12.117866 7.043098 0.083704 1.624104 0.12338312E+02 0.13327719E+03 2.191235 1.985541 -1.177867 2.301482 0.995670 3.756649 10.582227 0.473230 1.198211 -0.729926 0.007230 0.024654 0.036414 0.044566 0.007942 0.006649 0.007148 -0.027481 -0.013528 -0.015888 -0.005213 0.021101 2.288716 1.724083 0.032751 0.427496 1.881638 0.127229 3.260428 -0.000002 37 H -1.468174 4.367723 2.787961 0.089673 1.248435 0.90869757E+01 0.93244315E+02 1.996511 1.819198 -1.381830 2.215112 0.991608 4.005176 11.936949 0.437050 1.365752 -0.688902 -0.027076 -0.020221 -0.032316 0.046759 0.000289 0.004188 0.013639 0.008359 -0.002714 -0.016353 0.003578 0.012775 2.109968 1.985548 0.255346 0.442823 1.953206 0.607391 2.391150 -0.000001 38 H -2.518139 5.754217 4.290922 0.114850 1.216537 0.90258696E+01 0.93079264E+02 1.994420 1.836666 -1.606791 2.104723 0.991319 4.229549 12.915097 0.423779 1.401531 -0.679917 -0.034872 0.007143 -0.005031 0.035949 0.002956 0.001666 -0.000942 0.010148 -0.011846 -0.005341 -0.002663 0.008004 2.085587 2.859048 -0.219567 0.062895 1.653462 0.138482 1.744251 -0.000001 39 H 0.968393 6.285967 6.132212 0.113920 1.202015 0.90264226E+01 0.92682074E+02 1.945535 1.811488 -1.591270 2.111293 0.991532 4.149724 12.465388 0.437562 1.363285 -0.687623 0.021066 0.013833 0.023667 0.034573 -0.001918 0.010472 0.000259 0.015553 -0.007630 -0.009256 -0.006072 0.015328 2.022862 2.095914 0.195929 0.372883 1.769802 0.407308 2.202869 -0.000001 40 H 1.941243 4.911395 4.577200 0.085125 1.475416 0.11169231E+02 0.12045878E+03 2.209180 2.000260 -1.473722 2.157713 0.991736 4.249493 12.907388 0.422776 1.343325 -0.693017 0.043628 -0.003010 0.007936 0.044446 -0.000452 0.010040 0.006897 0.018833 0.013548 -0.015042 -0.001581 0.016623 2.333110 3.347684 -0.309816 -0.001229 1.797598 0.127966 1.854049 -0.000002 41 H 7.744217 9.697799 9.099097 0.088764 1.534794 0.11652355E+02 0.12586255E+03 2.196780 1.991618 -1.442139 2.172052 0.993398 4.075547 12.027733 0.444215 1.276526 -0.708291 -0.008492 0.025412 0.036615 0.045371 0.007025 0.008863 0.014344 0.006379 0.023530 -0.015985 -0.006091 0.022076 2.315770 2.225457 -0.437694 -0.548631 2.089132 0.583223 2.632719 -0.000002 42 H -4.797513 9.351479 9.011262 0.124455 1.344331 0.10284261E+02 0.10742883E+03 2.009012 1.874258 -1.283627 2.270333 0.995503 3.703686 10.670388 0.457764 1.280905 -0.709275 0.018321 0.014911 0.027507 0.036258 0.001369 0.001498 0.009568 -0.009652 0.015518 -0.007611 -0.005971 0.013582 2.065584 2.331049 0.126499 0.426943 1.688864 0.294920 2.176838 -0.000001 43 H 9.626147 7.553869 5.468567 0.128243 1.286669 0.98857340E+01 0.10307814E+03 1.993619 1.868472 -1.522383 2.159727 0.992112 3.907704 11.548040 0.443561 1.324327 -0.697741 0.013698 -0.014505 -0.030760 0.036663 0.002043 0.001044 0.003074 -0.001404 0.022663 -0.006015 -0.002549 0.008564 2.035808 2.032384 -0.218803 -0.285283 1.819711 0.400447 2.255330 -0.000001 44 H 7.294870 8.003539 5.614959 0.097115 1.444926 0.11057399E+02 0.11735555E+03 2.106706 1.943108 -1.034515 2.382277 0.996863 3.702135 10.673104 0.450695 1.280478 -0.710915 -0.023292 -0.008695 -0.041940 0.048755 -0.006280 0.003350 0.009627 0.011381 0.046011 -0.019139 0.000772 0.018367 2.192047 2.402398 0.067878 0.696041 1.765734 0.169935 2.408008 -0.000001 45 H 2.325336 8.121180 11.018463 0.094744 1.149369 0.81586352E+01 0.81821173E+02 1.915350 1.742481 -1.318747 2.245556 0.992556 3.995634 11.928399 0.437631 1.395565 -0.682444 0.049317 -0.004790 -0.001505 0.049572 -0.007794 0.000020 0.012055 0.023634 -0.001036 -0.020663 0.005274 0.015390 2.037309 2.955847 -0.236857 0.095938 1.546752 0.054052 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0.000036 239 C 7.029418 2.231119 0.930405 0.093022 27.949057 0.33513545E+03 0.74226092E+04 8.168524 6.166107 0.175960 2.075489 0.999512 26.238346 74.513309 0.650035 0.425435 -1.052832 -0.013256 0.037347 -0.008967 0.040632 -0.008959 -0.041690 -0.013848 -0.012392 0.043711 -0.048461 0.003104 0.045357 9.648500 10.181096 0.017609 4.859117 9.953145 0.753043 8.811259 -0.000035 240 C 4.130153 -6.628523 31.158795 0.390400 35.327214 0.32197864E+03 0.71281962E+04 10.163065 6.424989 -0.519221 1.875104 0.997927 24.705165 72.376432 0.575446 0.480783 -1.011382 -0.023662 -0.000641 -0.015763 0.028439 -0.046173 -0.050839 0.055034 -0.001353 0.054897 -0.055757 -0.047390 0.103146 14.318828 17.471195 2.429609 9.253218 10.572758 -1.280114 14.912531 -0.000016 241 C 7.271138 6.814206 29.535467 0.085773 26.859880 0.32858405E+03 0.72640186E+04 7.983294 6.127421 0.111409 2.051850 0.999577 26.480851 75.892013 0.646600 0.428490 -1.047718 0.019919 -0.014057 0.043706 0.050046 -0.036545 -0.006525 0.014858 0.017080 0.052942 -0.047278 0.008508 0.038770 9.312950 8.681605 4.388398 1.923675 11.169894 -0.255646 8.087350 -0.000018 242 C -6.763975 7.943738 29.398834 -0.144153 34.445845 0.43250401E+03 0.10184753E+05 9.324925 6.989831 0.082301 2.007723 0.999486 29.338218 85.222380 0.614004 0.423618 -1.056554 0.010749 -0.005528 0.000640 0.012104 -0.035113 -0.003397 0.000830 0.037866 -0.001312 -0.039700 -0.000684 0.040384 11.244179 10.345872 6.168674 2.116270 14.098471 0.125745 9.288194 0.000020 243 C 1.537871 -9.012257 30.430087 0.068273 39.686916 0.41389986E+03 0.96450924E+04 10.552415 6.990860 -0.284385 1.933393 0.998777 26.819628 77.630294 0.593605 0.442789 -1.044388 -0.000406 -0.031099 -0.009328 0.032471 -0.030569 -0.014218 0.011980 0.019423 -0.039877 -0.025660 -0.019001 0.044660 14.588678 13.228970 9.600474 1.366211 20.503334 -1.001907 10.033729 -0.000014 244 C -5.829685 7.392180 31.500377 -0.139802 33.601748 0.43480216E+03 0.10310068E+05 9.309288 7.096518 -0.147018 1.937887 0.998836 29.753609 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15.953834 6.987086 -1.479407 4.076278 20.486352 -10.930417 20.388065 -0.000007 250 C 2.058402 -5.083191 27.290784 -0.147087 32.098117 0.34363039E+03 0.76291442E+04 8.801906 6.168113 0.164256 2.049396 0.999771 27.542676 77.334507 0.664473 0.415188 -1.063349 -0.009651 0.006849 0.000101 0.011834 -0.011283 -0.025339 0.025878 0.059451 -0.068742 -0.048164 -0.007169 0.055333 11.297245 5.608689 -0.062255 2.691486 12.942379 -6.141257 15.340666 0.000008 251 C 2.002047 -4.189584 26.353873 0.107182 27.107332 0.29491294E+03 0.63124020E+04 7.897603 5.721083 0.311658 2.123887 0.999845 25.216826 69.896371 0.687561 0.416192 -1.060956 0.029406 0.031800 0.027428 0.051266 -0.002140 -0.009228 0.032039 0.069150 -0.085192 -0.056965 0.006511 0.050453 9.791175 4.636053 -0.062683 1.729366 12.267551 -4.355690 12.469921 -0.000010 252 C 2.940787 -5.830877 29.437872 0.362163 37.639678 0.33339803E+03 0.73898105E+04 10.406302 6.402724 -0.370935 1.915531 0.998688 24.557333 70.239298 0.599291 0.461103 -1.029720 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0.18428642E+05 0.10067678E+07 34.382655 33.500811 1.789378 1.917419 0.999816 164.317705 530.489088 0.490932 0.228375 -1.357918 0.130084 -0.158347 0.007625 0.205070 -0.218396 -0.108915 0.066773 -0.198805 -0.524510 -0.235455 -0.117316 0.352771 36.498853 42.756536 -12.334344 -2.192114 40.719111 -1.501417 26.020912 0.000006 256 I -4.886049 5.347628 26.110212 -0.453040 436.573428 0.19115302E+05 0.10581163E+07 35.265834 34.403451 1.508673 1.834442 0.999877 169.635133 558.552022 0.476540 0.232196 -1.346877 0.120253 0.029878 0.261094 0.289004 0.052847 0.116063 0.192314 0.015668 0.907494 -0.230429 -0.171343 0.401772 36.630216 31.624328 2.516141 7.449042 28.782855 6.469619 49.483465 0.000009 257 I -2.830610 1.812157 30.518573 -0.469074 450.158973 0.19497658E+05 0.10866635E+07 36.177916 34.955890 1.389001 1.804003 0.999973 171.589610 570.381120 0.467632 0.235012 -1.340321 -0.183868 -0.207604 0.084437 0.289890 0.292864 0.031964 -0.112537 -0.258921 -0.570798 -0.300986 -0.124137 0.425123 36.890060 39.789589 9.081382 1.581262 38.531702 -2.901615 32.348888 0.000011 258 I -2.928936 6.212021 30.072564 -0.431858 468.900741 0.18224053E+05 0.99587757E+06 36.953140 33.414821 1.649115 1.875038 0.999680 166.697880 543.691068 0.487843 0.229755 -1.351706 -0.173152 0.123906 -0.059524 0.221082 -0.247018 0.068080 0.061049 -0.206318 -0.399545 -0.263901 -0.070760 0.334661 41.790899 47.223390 -20.962822 -2.822610 50.110458 9.722498 28.038851 0.000009 259 I 0.927910 -4.941738 32.440867 -0.465602 430.765953 0.19023926E+05 0.10536018E+07 35.114137 34.453806 1.403896 1.810706 0.999965 170.499723 564.696508 0.472633 0.233994 -1.341979 -0.039528 0.126544 -0.177679 0.221688 -0.101125 -0.039065 -0.219775 -0.093427 0.718881 -0.284831 -0.068427 0.353258 36.602827 28.273977 -0.785771 -9.892600 31.975665 -5.942473 49.558838 0.000008 260 I 3.434032 2.598297 3.020887 -0.468404 455.932546 0.18692145E+05 0.10283034E+07 36.227380 33.921670 1.550000 1.847076 0.999955 168.762386 552.879404 0.482300 0.230848 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0.13285065E+05 10.321120 7.521513 0.376032 2.127364 0.998908 29.201841 80.496581 0.643736 0.389797 -1.102248 0.125103 -0.046388 0.015902 0.134370 0.063059 -0.021246 -0.008385 -0.222755 0.230780 -0.167842 0.069318 0.098524 12.804124 9.757217 -0.650419 0.619451 10.056918 7.411055 18.598238 0.000014 307 N 7.382371 -1.393675 17.456473 -0.152574 34.095695 0.44908597E+03 0.10567611E+05 9.114682 7.082306 -0.348540 1.940977 0.996512 26.980565 75.796473 0.621452 0.418843 -1.070337 0.082156 -0.001390 -0.074712 0.111056 0.009041 0.041893 -0.008731 -0.056449 0.017350 -0.060224 0.026303 0.033921 10.629709 10.505834 0.288140 -4.833788 11.724447 -0.046542 9.658847 0.000015 308 N 7.444650 10.749576 14.245601 -0.161798 33.670873 0.48042369E+03 0.11448091E+05 8.930995 7.242648 -0.212783 1.982570 0.996895 27.015788 75.311750 0.627763 0.409451 -1.081049 -0.066258 0.088891 -0.008815 0.111218 0.035921 -0.013312 0.000063 0.022245 0.078794 -0.051564 0.015082 0.036483 10.284513 8.480120 -3.871871 -2.327032 12.044610 0.537551 10.328811 0.000011 309 N 12.543211 1.936637 10.227944 -0.184105 37.171258 0.51501409E+03 0.12410228E+05 9.438561 7.415517 -0.075007 2.017806 0.997934 27.173566 74.646434 0.634820 0.400401 -1.093877 -0.015239 -0.069145 0.087133 0.112274 -0.011697 -0.013777 0.038944 -0.008378 -0.023614 -0.039932 -0.006705 0.046637 11.525365 6.532564 0.384136 -2.782686 14.869998 -4.756016 13.173533 0.000009 310 N 11.451725 -2.925180 14.997081 -0.371821 47.281961 0.59768084E+03 0.14983347E+05 11.083393 7.979993 0.062850 2.025201 0.997547 29.840790 84.252325 0.611504 0.399546 -1.091904 0.020094 0.088769 -0.098684 0.134247 -0.023816 0.044828 0.122403 0.110017 -0.119647 -0.169624 0.070709 0.098915 14.214096 17.767311 -7.801838 -5.285600 14.634356 2.188416 10.240620 0.000014 311 N 12.718207 -2.127029 13.146032 -0.394822 46.692101 0.58665471E+03 0.14560675E+05 10.817272 7.760396 0.391108 2.119693 0.999254 29.795779 82.258636 0.641048 0.384961 -1.108003 -0.106721 0.015140 0.101805 0.148266 0.019490 0.132898 -0.013963 -0.136473 -0.107733 -0.178321 0.085800 0.092521 14.389788 8.527119 -4.413521 0.417761 22.821254 -7.795463 11.820992 0.000017 312 N 10.901531 -0.855987 14.024386 -0.393597 44.865371 0.53906536E+03 0.13149785E+05 10.539641 7.465267 0.269514 2.080097 0.999409 29.709573 82.337242 0.647662 0.387686 -1.101822 0.092791 -0.123212 0.012479 0.154749 0.142179 0.002425 0.030127 0.084724 0.271132 -0.195357 0.077045 0.118312 13.702041 11.852626 2.232057 -7.647603 11.300616 -6.262483 17.952881 0.000013 313 N 7.732354 7.906215 12.762158 -0.158676 35.844052 0.46935274E+03 0.11122002E+05 9.307460 7.130725 -0.155002 1.998513 0.997832 26.963498 75.016297 0.636243 0.406255 -1.082903 -0.042735 -0.074013 -0.068149 0.109309 -0.028248 -0.029203 -0.024313 0.012038 -0.028838 -0.055061 0.018952 0.036110 11.247770 12.110535 1.257424 0.361673 9.209916 5.467542 12.422857 0.000009 314 N -0.084535 3.694478 8.838844 -0.161239 32.843543 0.47524274E+03 0.11282943E+05 8.720610 7.170913 -0.207477 1.977327 0.998193 27.047626 75.021646 0.635820 0.405756 -1.084561 0.112704 0.017907 -0.003257 0.114164 -0.003018 -0.007702 0.002488 -0.071073 0.098964 -0.052831 0.018649 0.034182 9.873411 13.192437 1.626563 -0.765742 6.467122 1.988372 9.960675 0.000011 315 N 8.186157 3.621041 4.277909 -0.162365 36.176455 0.48232520E+03 0.11497373E+05 9.333834 7.225322 -0.180550 1.986486 0.998084 27.120702 75.458833 0.633055 0.405888 -1.084110 -0.053061 0.010611 0.095961 0.110166 0.008474 0.035570 -0.013210 0.021963 -0.102954 -0.054407 0.010017 0.044390 10.985916 12.448228 1.841981 -0.355384 6.370998 3.054634 14.138521 0.000014 316 N 4.555770 5.128203 10.006729 -0.372525 43.305639 0.55569312E+03 0.13588907E+05 10.263819 7.552115 0.453530 2.150292 0.999164 29.115820 79.449923 0.650763 0.384887 -1.109492 0.079535 -0.038114 -0.090730 0.126533 0.036636 0.104786 -0.058287 -0.050931 -0.217710 -0.164570 0.079955 0.084615 13.196610 19.735015 6.127282 3.934834 9.595559 3.720395 10.259256 0.000020 317 N 4.821229 3.910931 7.953984 -0.383312 43.459033 0.51656732E+03 0.12446353E+05 10.292160 7.297092 0.322802 2.108242 0.999313 29.023441 79.500916 0.657638 0.386549 -1.104495 0.052809 0.077433 0.093139 0.132134 -0.075420 -0.058765 -0.112961 0.032779 -0.067649 -0.171934 0.066454 0.105480 13.414593 22.253731 0.802963 -6.684587 6.884477 1.489420 11.105573 0.000015 318 N 6.642352 5.066532 8.803059 -0.387235 43.359092 0.54299379E+03 0.13245139E+05 10.303279 7.509373 0.376942 2.128302 0.998882 29.175942 80.369453 0.644764 0.389443 -1.102616 -0.124466 -0.047356 0.014875 0.133998 -0.062776 0.021369 -0.008484 -0.223991 0.228403 -0.167868 0.068934 0.098933 12.780901 9.737824 0.648062 -0.619427 10.039723 7.397125 18.565157 0.000015 319 N 7.447623 3.408914 1.190658 -0.152219 34.069438 0.44864137E+03 0.10553896E+05 9.109472 7.078307 -0.331049 1.946644 0.996582 26.963342 75.721411 0.621730 0.418785 -1.070439 -0.083421 -0.000672 -0.076042 0.112880 -0.010011 -0.041932 -0.008321 -0.055098 0.017008 -0.059977 0.026395 0.033582 10.622034 10.492152 -0.290851 4.824698 11.727209 -0.048964 9.646741 0.000016 320 N 7.385330 5.946988 30.511416 -0.164688 33.742085 0.48166735E+03 0.11484617E+05 8.941889 7.250708 -0.205607 1.984175 0.996961 27.048820 75.415091 0.627613 0.409303 -1.081196 0.066937 0.087609 -0.008054 0.110548 -0.035417 0.011979 0.001351 0.024492 0.080292 -0.051694 0.016753 0.034941 10.297818 8.491492 3.876907 2.332970 12.057727 0.539616 10.344237 0.000012 321 N 2.286783 -2.865952 26.493759 -0.184913 37.243785 0.51617335E+03 0.12445906E+05 9.452091 7.424680 -0.076974 2.016714 0.997911 27.205272 74.771509 0.634284 0.400490 -1.093751 0.015659 -0.069352 0.086902 0.112281 0.011688 0.013714 0.038650 -0.008414 -0.022131 -0.039427 -0.006954 0.046381 11.545313 6.541233 -0.387403 2.786522 14.896570 -4.774298 13.198137 0.000009 322 N 3.378273 -7.727768 31.262896 -0.370923 47.231095 0.59701233E+03 0.14961759E+05 11.073499 7.974155 0.063757 2.025755 0.997557 29.824497 84.180933 0.611913 0.399409 -1.092045 -0.021453 0.088820 -0.098543 0.134387 0.023697 -0.044075 0.123244 0.109841 -0.119363 -0.170133 0.071358 0.098775 14.199447 17.749681 7.791716 5.279799 14.617659 2.184807 10.231000 0.000014 323 N 2.111791 -6.929617 29.411847 -0.395962 46.805902 0.58821981E+03 0.14610698E+05 10.838266 7.773607 0.378845 2.115499 0.999221 29.829777 82.410733 0.640086 0.385245 -1.107689 0.106550 0.015223 0.101442 0.147902 -0.019686 -0.132433 -0.013738 -0.136559 -0.109572 -0.178005 0.085399 0.092607 14.420367 8.543399 4.423129 -0.418345 22.872166 -7.813644 11.845535 0.000016 324 N 3.928465 -5.658576 30.290201 -0.392956 44.768240 0.53784152E+03 0.13111207E+05 10.520144 7.453470 0.277099 2.082730 0.999356 29.685720 82.217734 0.648670 0.387341 -1.102174 -0.092684 -0.123407 0.012221 0.154819 -0.142646 -0.002204 0.030796 0.084233 0.267581 -0.195256 0.076464 0.118791 13.673471 11.830073 -2.226583 7.630505 11.277264 -6.246286 17.913076 0.000013 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000004 The total net atomic charge of the unit cell is 0.000000 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= 752498 The rms potential error without charges in kcal/mol is= 6.46859 The rms potential error with partial charges in kcal/mol is= 1.84947 The RRMSE value at monopole order= 0.28592 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.83339 The RRMSE value at monopole order with cloud penetration is= 0.28343 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.60565 The RRMSE value at dipole order= 0.09363 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.59211 The RRMSE value at dipole order with cloud penetration= 0.09154 ****************************************************** 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.