104 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.312000 0.000000 0.000000 }, { 4.248930 10.702636 0.000000 }, { 5.198234 -1.706851 11.455813 }] Cu 8.767697 8.409960 6.804409 0.270370 Cu 10.081370 0.607954 0.099551 0.250563 Cu 12.216226 8.261760 3.313136 0.292773 Cu 11.991467 0.585825 4.651404 0.270358 Cu 10.677794 8.387831 11.356262 0.250558 Cu 8.542938 0.734025 8.142677 0.292760 H 9.098856 2.972640 4.938601 0.173382 H 9.351143 4.537517 4.722086 0.172092 H 8.013008 3.859342 4.166479 0.164215 H 8.784195 1.722611 2.553501 0.292868 H 17.262818 8.346415 8.070620 0.301915 H 16.930826 1.214413 10.841781 0.164988 H 16.800108 2.788896 11.099537 0.162681 H 12.722245 3.649157 0.412409 0.168898 H 11.300039 6.009813 1.901665 0.133983 H 10.697024 5.877174 3.373737 0.136962 H 12.894809 3.294987 3.321040 0.119296 H 3.708919 3.331541 4.275309 0.095853 H 4.755406 5.406621 4.649914 0.119447 H 14.345054 8.522370 4.468913 0.125930 H 15.459943 8.225457 3.365718 0.150980 H 14.678078 8.934890 8.071766 0.169993 H 13.890886 8.282330 6.841412 0.180322 H 14.562592 7.343476 7.949189 0.161210 H 6.911997 6.971085 3.495169 0.165472 H 6.683366 8.526675 3.197317 0.169388 H 7.959798 8.052657 4.037029 0.165343 H 11.660308 6.023145 6.517212 0.173380 H 11.408021 4.458268 6.733727 0.172092 H 12.746156 5.136443 7.289334 0.164213 H 11.974969 7.273174 8.902312 0.292868 H 3.496346 0.649370 3.385193 0.301914 H 3.828338 7.781372 0.614032 0.164992 H 3.959056 6.206889 0.356276 0.162682 H 8.036919 5.346628 11.043404 0.168897 H 9.459125 2.985972 9.554148 0.133981 H 10.062140 3.118611 8.082076 0.136963 H 7.864355 5.700798 8.134773 0.119298 H 17.050245 5.664244 7.180504 0.095850 H 16.003758 3.589164 6.805899 0.119446 H 6.414110 0.473415 6.986900 0.125927 H 5.299221 0.770328 8.090095 0.150981 H 6.081086 0.060895 3.384047 0.169994 H 6.868278 0.713455 4.614401 0.180323 H 6.196572 1.652309 3.506624 0.161208 H 13.847167 2.024700 7.960644 0.165475 H 14.075798 0.469110 8.258496 0.169388 H 12.799366 0.943128 7.418784 0.165343 C 8.970639 3.726450 4.325715 -0.508150 C 9.650451 3.439380 3.041518 0.211007 C 10.610556 4.130503 2.316365 -0.132451 C 10.853767 3.371297 1.163911 0.219013 C 11.809089 3.631432 0.057279 -0.503948 C 11.268494 5.427250 2.701281 -0.294157 C 12.665527 5.313156 3.263761 0.292772 C 13.316548 4.122569 3.520371 -0.209723 C 14.574065 4.142440 4.062231 -0.024206 C 15.186102 5.369290 4.297075 -0.221136 C 14.503900 6.522554 4.012971 0.293823 C 15.082216 7.909247 4.223758 -0.294768 C 14.653270 8.180264 7.447424 -0.507574 C 15.940790 8.148556 6.640935 0.218780 C 16.152613 8.005699 5.278839 -0.130274 C 6.228987 8.003779 5.117884 0.211973 C 7.013532 7.877687 3.853735 -0.509047 C 19.872967 9.127452 9.780515 -0.124152 C 12.672861 9.482144 1.976586 -0.154839 C 10.182926 8.265490 5.595363 -0.129818 C 11.788525 5.269335 7.130098 -0.508152 C 11.108713 5.556405 8.414295 0.211012 C 10.148608 4.865282 9.139448 -0.132450 C 9.905397 5.624488 10.291902 0.219015 C 8.950075 5.364353 11.398534 -0.503948 C 9.490670 3.568535 8.754532 -0.294160 C 8.093637 3.682629 8.192052 0.292770 C 7.442616 4.873216 7.935442 -0.209721 C 6.185099 4.853345 7.393582 -0.024209 C 5.573062 3.626495 7.158738 -0.221135 C 6.255264 2.473231 7.442842 0.293821 C 5.676948 1.086538 7.232055 -0.294767 C 6.105894 0.815521 4.008389 -0.507574 C 4.818374 0.847229 4.814878 0.218776 C 4.606551 0.990086 6.176974 -0.130269 C 14.530177 0.992006 6.337929 0.211973 C 13.745632 1.118098 7.602078 -0.509051 C 0.886197 -0.131667 1.675298 -0.124115 C 8.086303 -0.486359 9.479227 -0.154851 C 10.576238 0.730295 5.860450 -0.129846 N 10.101427 2.271339 1.169982 -0.168941 N 9.371319 2.332656 2.313616 -0.192070 N 13.258379 6.493929 3.516935 -0.309909 N 17.137475 8.241435 7.206394 -0.185485 N 6.840860 8.155203 6.294626 -0.200734 N 8.627778 8.831353 8.671134 -0.315388 N 13.065469 10.243859 1.210078 -0.308827 N 10.998634 8.234895 4.790019 -0.330690 N 10.657737 6.724446 10.285831 -0.168937 N 11.387845 6.663129 9.142197 -0.192070 N 7.500785 2.501856 7.938878 -0.309902 N 3.621689 0.754350 4.249419 -0.185482 N 13.918304 0.840582 5.161187 -0.200730 N 12.131386 0.164432 2.784679 -0.315403 N 7.693695 -1.248074 10.245735 -0.308811 N 9.760530 0.760890 6.665794 -0.330674 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 Cu 8.767697 8.409960 6.804409 0.270370 107.998337 0.19074835E+04 0.61114933E+05 19.354729 15.183179 1.046400 2.099712 0.999173 55.068614 151.849617 0.421817 0.453206 -1.106504 -0.072450 0.039726 0.075712 0.112069 -0.008615 -0.007592 -0.052514 -0.226976 -0.056302 -0.105654 -0.034702 0.140356 23.081707 27.773029 0.345350 -3.663857 14.609713 2.341292 26.862380 -0.000158 2 Cu 10.081370 0.607954 0.099551 0.250563 123.987606 0.20013249E+04 0.65210246E+05 21.378824 15.710414 0.710412 1.987227 0.998516 57.169335 161.502731 0.406461 0.462476 -1.095613 -0.029190 -0.031857 0.132784 0.139637 -0.022462 0.052748 -0.019339 0.086552 0.063214 -0.060092 -0.026155 0.086246 27.273626 15.247299 1.503435 -4.321952 23.200524 7.737577 43.373055 -0.000119 3 Cu 12.216226 8.261760 3.313136 0.292773 113.646894 0.18313835E+04 0.58206911E+05 20.135461 14.974936 0.803759 2.033679 0.998862 54.747368 151.412589 0.419690 0.459179 -1.100531 -0.008130 -0.072916 0.088348 0.114840 0.099604 0.049217 0.051939 0.075440 -0.046347 -0.102187 -0.042774 0.144961 24.682209 23.072412 0.378693 -9.582979 26.547653 -7.898008 24.426562 -0.000136 4 Cu 11.991467 0.585825 4.651404 0.270358 108.009584 0.19077026E+04 0.61123663E+05 19.355746 15.183817 1.046698 2.099762 0.999174 55.072405 151.861840 0.421818 0.453192 -1.106513 0.072495 -0.039748 -0.075729 0.112117 -0.008615 -0.007631 -0.052504 -0.226891 -0.056221 -0.105635 -0.034667 0.140301 23.083056 27.774786 0.345364 -3.664330 14.610325 2.341385 26.864055 -0.000156 5 Cu 10.677794 8.387831 11.356262 0.250558 123.978977 0.20011852E+04 0.65204626E+05 21.378158 15.710090 0.710140 1.987169 0.998516 57.166712 161.494560 0.406456 0.462489 -1.095604 0.029178 0.031839 -0.132713 0.139563 -0.022452 0.052769 -0.019383 0.086568 0.063058 -0.060081 -0.026190 0.086271 27.272643 15.246942 1.503358 -4.321834 23.199755 7.737058 43.371234 -0.000122 6 Cu 8.542938 0.734025 8.142677 0.292760 113.658633 0.18315850E+04 0.58214887E+05 20.136544 14.975559 0.803998 2.033717 0.998862 54.750822 151.423922 0.419690 0.459167 -1.100539 0.008107 0.072952 -0.088369 0.114877 0.099605 0.049168 0.051900 0.075401 -0.046313 -0.102179 -0.042729 0.144908 24.683702 23.074027 0.378729 -9.583922 26.548908 -7.898447 24.428172 -0.000135 7 H 9.098856 2.972640 4.938601 0.173382 0.850363 0.62687285E+01 0.58970431E+02 1.591656 1.546828 -1.124348 2.365505 0.997208 3.523937 10.251653 0.454899 1.431317 -0.676869 0.004388 -0.016178 0.010325 0.019687 0.000513 0.000068 -0.002173 -0.009769 0.011779 -0.006878 0.001218 0.005660 1.598700 1.334097 -0.052108 0.009237 1.752721 -0.387458 1.709283 0.000036 8 H 9.351143 4.537517 4.722086 0.172092 0.858824 0.62403890E+01 0.57968093E+02 1.541355 1.497215 -0.847686 2.499029 0.999443 3.246763 9.040501 0.489487 1.347063 -0.695147 0.010501 0.013046 0.003223 0.017055 0.005245 -0.001016 0.001845 -0.000838 0.000255 -0.005968 0.000657 0.005311 1.549528 1.413219 0.234387 0.061362 1.777119 0.272438 1.458247 0.000052 9 H 8.013008 3.859342 4.166479 0.164215 0.988908 0.73089151E+01 0.69649192E+02 1.609781 1.554296 -0.791932 2.510107 0.999932 3.177469 8.560990 0.518558 1.239498 -0.719759 -0.010759 0.001167 -0.005618 0.012193 -0.002067 0.003245 0.000070 0.009379 0.002188 -0.005591 -0.000913 0.006504 1.634008 2.230733 -0.137940 -0.007726 1.349896 0.010399 1.321395 0.000043 10 H 8.784195 1.722611 2.553501 0.292868 0.599841 0.37191993E+01 0.30921346E+02 1.305691 1.231123 -1.111086 2.463615 0.999805 2.707837 7.576774 0.482073 1.528215 -0.661235 -0.027795 -0.029107 0.016091 0.043344 0.011716 -0.014762 0.002492 0.000314 0.016651 -0.020718 0.002447 0.018271 1.338608 1.408559 0.338223 -0.161343 1.465376 -0.077872 1.141889 0.000026 11 H 17.262818 8.346415 8.070620 0.301915 0.607383 0.38227177E+01 0.31509753E+02 1.249134 1.198072 -1.059095 2.500509 0.999835 2.441867 6.468079 0.527726 1.408073 -0.685429 0.000818 0.005964 0.045380 0.045778 -0.001771 -0.007822 0.002274 0.024387 0.052903 -0.021219 -0.000055 0.021274 1.262057 1.132293 0.026664 0.160995 1.089319 0.074330 1.564557 0.000042 12 H 16.930826 1.214413 10.841781 0.164988 1.048745 0.77628385E+01 0.77093951E+02 1.826331 1.714963 -1.446116 2.201239 0.994608 3.856703 11.557064 0.434096 1.420758 -0.677600 0.000599 -0.012677 -0.009662 0.015951 -0.004115 -0.001851 0.002596 0.002778 0.023280 -0.008293 -0.000607 0.008901 1.886747 1.431435 0.067668 -0.017178 1.956887 0.555635 2.271919 0.000020 13 H 16.800108 2.788896 11.099537 0.162681 0.970389 0.72030126E+01 0.67973422E+02 1.555568 1.518577 -0.693028 2.558305 0.999981 3.057866 8.036637 0.540618 1.200579 -0.729969 -0.007969 0.010684 -0.004257 0.013992 -0.005127 -0.001261 -0.002092 -0.002827 -0.003102 -0.005880 -0.000079 0.005959 1.555911 1.262414 -0.060799 0.018827 1.811693 -0.317929 1.593626 0.000031 14 H 12.722245 3.649157 0.412409 0.168898 0.966541 0.74056471E+01 0.71149150E+02 1.617618 1.593240 -0.780004 2.526183 0.999789 3.207616 8.816753 0.495985 1.285378 -0.709781 0.012715 -0.006178 0.008101 0.016293 -0.002664 0.001925 -0.001958 0.006207 0.001729 -0.004679 -0.000506 0.005185 1.606013 1.934004 0.086568 0.222471 1.324769 0.043797 1.559267 0.000023 15 H 11.300039 6.009813 1.901665 0.133983 1.327710 0.10939249E+02 0.11588727E+03 2.000631 1.935913 -1.055720 2.374728 0.996438 3.675383 10.615207 0.450031 1.284740 -0.709730 -0.001812 0.008541 -0.027407 0.028764 -0.001630 0.003298 -0.005516 0.011256 0.023834 -0.011225 0.000277 0.010949 2.017967 1.684065 0.085090 0.000343 2.087523 -0.366123 2.282314 0.000051 16 H 10.697024 5.877174 3.373737 0.136962 1.061687 0.81446703E+01 0.81346325E+02 1.805257 1.730066 -1.215530 2.300817 0.994984 3.779860 11.126569 0.444999 1.378107 -0.687118 -0.020426 0.008698 0.019226 0.029369 -0.004702 -0.001491 0.004332 0.012049 -0.000057 -0.009141 0.000480 0.008660 1.845109 1.855242 -0.169750 -0.349260 1.808695 0.325766 1.871390 0.000044 17 H 12.894809 3.294987 3.321040 0.119296 1.137210 0.85601943E+01 0.86715016E+02 1.877212 1.767166 -1.547737 2.136897 0.991956 4.030389 12.015311 0.441970 1.368052 -0.687200 -0.008506 -0.031503 -0.010036 0.034139 -0.002220 0.005997 0.007170 -0.013226 -0.028213 -0.014807 0.001245 0.013562 1.930103 1.833709 0.409278 0.242640 2.395751 0.185947 1.560850 0.000041 18 H 3.708919 3.331541 4.275309 0.095853 1.159339 0.81947744E+01 0.81467634E+02 1.849140 1.688144 -1.287451 2.252476 0.993220 3.874458 11.151339 0.472438 1.304107 -0.700981 0.016250 -0.031281 0.009086 0.036403 -0.000114 0.006886 -0.000252 0.002201 -0.030196 -0.012599 0.003927 0.008672 1.935246 1.757550 -0.527678 0.226898 2.567271 -0.316547 1.480916 0.000035 19 H 4.755406 5.406621 4.649914 0.119447 1.117202 0.83045281E+01 0.82760718E+02 1.805923 1.705041 -1.241271 2.285014 0.995333 3.717693 10.682383 0.468178 1.312762 -0.700440 0.031328 -0.002477 0.010798 0.033229 -0.001565 0.007071 -0.004585 0.004149 -0.035433 -0.014900 0.003462 0.011438 1.848242 2.371693 0.061097 0.447589 1.599040 -0.007678 1.573991 0.000045 20 H 14.345054 8.522370 4.468913 0.125930 1.137871 0.91227899E+01 0.94610332E+02 1.937147 1.864645 -1.618394 2.099715 0.989824 4.307043 13.317154 0.413237 1.429210 -0.674598 -0.017015 0.017441 0.011968 0.027147 -0.004709 -0.002960 0.005186 0.003248 -0.001905 -0.006513 -0.002124 0.008637 1.987790 2.227395 -0.367251 -0.042731 2.034393 0.129629 1.701583 0.000056 21 H 15.459943 8.225457 3.365718 0.150980 0.915667 0.69098432E+01 0.66582010E+02 1.672331 1.623819 -1.209910 2.322849 0.993021 3.649542 10.734190 0.444201 1.430995 -0.677122 0.014983 0.011670 -0.024820 0.031252 -0.000102 -0.002120 -0.003815 0.005326 0.023802 -0.007629 -0.001636 0.009265 1.702988 1.573348 0.152406 -0.189709 1.549076 -0.246790 1.986540 0.000022 22 H 14.678078 8.934890 8.071766 0.169993 1.203406 0.94591585E+01 0.97021648E+02 1.890057 1.810544 -1.356839 2.242365 0.997115 3.601715 10.371489 0.459508 1.299561 -0.704849 0.005147 0.013933 0.009299 0.017524 0.008549 0.004398 0.001112 0.006920 0.008146 -0.010769 0.000466 0.010303 1.910145 1.644547 -0.091382 -0.124723 2.198245 0.501242 1.887643 0.000049 23 H 13.890886 8.282330 6.841412 0.180322 0.852281 0.62746078E+01 0.58955641E+02 1.592774 1.548512 -1.093541 2.395369 0.996239 3.398710 9.835664 0.454877 1.433091 -0.677622 -0.012039 0.005249 -0.015156 0.020055 0.000798 0.001641 -0.002147 0.011059 0.015685 -0.008576 0.002323 0.006252 1.608145 1.909680 -0.048972 0.288823 1.347599 -0.033381 1.567154 0.000054 24 H 14.562592 7.343476 7.949189 0.161210 0.997367 0.73774349E+01 0.70041553E+02 1.585290 1.536443 -0.714778 2.545344 0.999971 3.088088 8.142326 0.537647 1.199937 -0.730020 0.000578 -0.010542 0.008248 0.013397 -0.001348 -0.000568 -0.004687 -0.001973 -0.004092 -0.005104 -0.000081 0.005186 1.593698 1.438216 0.110729 -0.111115 1.880551 -0.335895 1.462325 0.000036 25 H 6.911997 6.971085 3.495169 0.165472 0.927910 0.67297484E+01 0.62327833E+02 1.498031 1.457955 -0.671161 2.571265 0.999988 2.986256 7.730721 0.558344 1.184461 -0.733727 -0.002487 -0.012321 -0.002913 0.012903 0.001864 -0.002547 0.002089 -0.002653 -0.005680 -0.004883 0.001494 0.003389 1.499979 1.302852 0.036055 0.008925 1.875876 0.243001 1.321209 0.000051 26 H 6.683366 8.526675 3.197317 0.169388 1.031967 0.78049134E+01 0.76836944E+02 1.751665 1.680025 -1.188302 2.329819 0.996719 3.534204 10.202386 0.458785 1.356109 -0.692492 -0.007043 0.013133 -0.007258 0.016576 -0.002311 -0.002406 -0.002544 0.002530 -0.007659 -0.005460 0.001415 0.004045 1.775909 1.582770 -0.213951 0.245764 1.869497 -0.448032 1.875458 0.000034 27 H 7.959798 8.052657 4.037029 0.165343 1.061607 0.78814995E+01 0.77682100E+02 1.770793 1.674702 -1.257877 2.283959 0.997912 3.596177 10.344498 0.465689 1.334436 -0.696168 0.015844 0.005204 0.002457 0.016856 0.001974 -0.006888 0.001900 0.009917 -0.003971 -0.007669 -0.002228 0.009896 1.818053 2.529435 0.145687 0.173576 1.482300 0.043213 1.442424 0.000051 28 H 11.660308 6.023145 6.517212 0.173380 0.850364 0.62687273E+01 0.58970326E+02 1.591648 1.546821 -1.124323 2.365515 0.997209 3.523907 10.251506 0.454904 1.431305 -0.676871 -0.004389 0.016177 -0.010324 0.019686 0.000512 0.000067 -0.002172 -0.009766 0.011777 -0.006876 0.001218 0.005658 1.598692 1.334090 -0.052108 0.009237 1.752715 -0.387455 1.709272 0.000037 29 H 11.408021 4.458268 6.733727 0.172092 0.858835 0.62404959E+01 0.57969388E+02 1.541372 1.497231 -0.847714 2.499014 0.999443 3.246805 9.040669 0.489482 1.347069 -0.695146 -0.010501 -0.013046 -0.003223 0.017054 0.005246 -0.001016 0.001844 -0.000837 0.000254 -0.005968 0.000657 0.005311 1.549546 1.413235 0.234392 0.061364 1.777141 0.272442 1.458261 0.000052 30 H 12.746156 5.136443 7.289334 0.164213 0.988915 0.73089792E+01 0.69649956E+02 1.609788 1.554303 -0.791940 2.510102 0.999932 3.177479 8.561026 0.518556 1.239498 -0.719759 0.010759 -0.001167 0.005618 0.012193 -0.002067 0.003245 0.000070 0.009380 0.002187 -0.005591 -0.000913 0.006505 1.634016 2.230747 -0.137940 -0.007724 1.349901 0.010399 1.321400 0.000043 31 H 11.974969 7.273174 8.902312 0.292868 0.599841 0.37191864E+01 0.30921156E+02 1.305681 1.231113 -1.111080 2.463617 0.999805 2.707813 7.576651 0.482080 1.528196 -0.661238 0.027795 0.029107 -0.016092 0.043344 0.011716 -0.014762 0.002491 0.000314 0.016651 -0.020717 0.002446 0.018271 1.338599 1.408550 0.338223 -0.161342 1.465367 -0.077872 1.141879 0.000026 32 H 3.496346 0.649370 3.385193 0.301914 0.607381 0.38226997E+01 0.31509539E+02 1.249128 1.198066 -1.059095 2.500510 0.999835 2.441854 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0.74057740E+01 0.71150649E+02 1.617630 1.593252 -0.780023 2.526173 0.999789 3.207630 8.816799 0.495984 1.285375 -0.709782 -0.012714 0.006177 -0.008100 0.016292 -0.002664 0.001925 -0.001957 0.006209 0.001729 -0.004680 -0.000505 0.005185 1.606025 1.934021 0.086567 0.222474 1.324777 0.043796 1.559277 0.000023 36 H 9.459125 2.985972 9.554148 0.133981 1.327837 0.10940613E+02 0.11590558E+03 2.000770 1.936041 -1.055857 2.374656 0.996437 3.675594 10.616070 0.450012 1.284751 -0.709727 0.001812 -0.008538 0.027407 0.028763 -0.001630 0.003299 -0.005515 0.011263 0.023841 -0.011229 0.000279 0.010950 2.018109 1.684173 0.085100 0.000346 2.087676 -0.366160 2.282480 0.000051 37 H 10.062140 3.118611 8.082076 0.136963 1.061692 0.81447376E+01 0.81347304E+02 1.805274 1.730081 -1.215557 2.300805 0.994984 3.779908 11.126793 0.444993 1.378121 -0.687115 0.020427 -0.008699 -0.019227 0.029370 -0.004702 -0.001491 0.004334 0.012051 -0.000055 -0.009143 0.000481 0.008661 1.845128 1.855261 -0.169751 -0.349268 1.808709 0.325770 1.871412 0.000044 38 H 7.864355 5.700798 8.134773 0.119298 1.137154 0.85596704E+01 0.86708363E+02 1.877156 1.767117 -1.547670 2.136935 0.991957 4.030255 12.014810 0.441975 1.368059 -0.687199 0.008508 0.031504 0.010033 0.034140 -0.002218 0.005995 0.007168 -0.013225 -0.028211 -0.014803 0.001243 0.013560 1.930044 1.833652 0.409257 0.242627 2.395670 0.185939 1.560808 0.000041 39 H 17.050245 5.664244 7.180504 0.095850 1.159358 0.81949248E+01 0.81469445E+02 1.849153 1.688154 -1.287479 2.252461 0.993219 3.874489 11.151424 0.472439 1.304099 -0.700982 -0.016251 0.031281 -0.009086 0.036403 -0.000114 0.006887 -0.000252 0.002201 -0.030201 -0.012601 0.003927 0.008674 1.935262 1.757563 -0.527687 0.226901 2.567298 -0.316551 1.480925 0.000035 40 H 16.003758 3.589164 6.805899 0.119446 1.117200 0.83045069E+01 0.82760496E+02 1.805924 1.705043 -1.241275 2.285013 0.995333 3.717694 10.682403 0.468176 1.312768 -0.700439 -0.031328 0.002477 -0.010798 0.033229 -0.001565 0.007071 -0.004585 0.004149 -0.035433 -0.014900 0.003462 0.011438 1.848243 2.371696 0.061096 0.447590 1.599041 -0.007679 1.573992 0.000045 41 H 6.414110 0.473415 6.986900 0.125927 1.137916 0.91232492E+01 0.94616264E+02 1.937193 1.864687 -1.618429 2.099692 0.989824 4.307145 13.317541 0.413234 1.429201 -0.674600 0.017013 -0.017441 -0.011967 0.027145 -0.004706 -0.002959 0.005185 0.003242 -0.001905 -0.006510 -0.002124 0.008634 1.987840 2.227458 -0.367265 -0.042731 2.034442 0.129633 1.701618 0.000056 42 H 5.299221 0.770328 8.090095 0.150981 0.915668 0.69098536E+01 0.66582170E+02 1.672334 1.623822 -1.209917 2.322845 0.993021 3.649561 10.734269 0.444199 1.430998 -0.677122 -0.014983 -0.011670 0.024820 0.031252 -0.000102 -0.002120 -0.003814 0.005325 0.023801 -0.007628 -0.001636 0.009264 1.702992 1.573354 0.152407 -0.189712 1.549077 -0.246790 1.986545 0.000022 43 H 6.081086 0.060895 3.384047 0.169994 1.203322 0.94583074E+01 0.97010481E+02 1.889955 1.810452 -1.356765 2.242408 0.997115 3.601545 10.370780 0.459525 1.299546 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1.498040 1.457964 -0.671154 2.571270 0.999988 2.986266 7.730793 0.558337 1.184474 -0.733724 0.002487 0.012322 0.002913 0.012903 0.001864 -0.002548 0.002089 -0.002653 -0.005681 -0.004883 0.001494 0.003389 1.499987 1.302860 0.036057 0.008926 1.875888 0.243000 1.321214 0.000051 47 H 14.075798 0.469110 8.258496 0.169388 1.032016 0.78054290E+01 0.76843729E+02 1.751759 1.680110 -1.188351 2.329795 0.996718 3.534365 10.203155 0.458759 1.356157 -0.692482 0.007043 -0.013133 0.007257 0.016576 -0.002311 -0.002405 -0.002545 0.002529 -0.007670 -0.005461 0.001415 0.004047 1.776006 1.582853 -0.213969 0.245787 1.869598 -0.448070 1.875567 0.000034 48 H 12.799366 0.943128 7.418784 0.165343 1.061654 0.78819550E+01 0.77687969E+02 1.770864 1.674765 -1.257932 2.283927 0.997912 3.596323 10.345122 0.465673 1.334458 -0.696163 -0.015845 -0.005204 -0.002455 0.016857 0.001974 -0.006890 0.001900 0.009919 -0.003979 -0.007671 -0.002228 0.009899 1.818128 2.529557 0.145692 0.173589 1.482352 0.043215 1.442476 0.000051 49 C 8.970639 3.726450 4.325715 -0.508150 29.338491 0.46556790E+03 0.11104921E+05 7.969966 6.910315 0.294743 2.058729 0.997572 31.879740 91.515753 0.667621 0.384631 -1.088430 0.032272 -0.010162 -0.049554 0.060003 0.015460 -0.015887 0.009550 -0.011248 0.036784 -0.030572 0.010187 0.020385 8.546382 8.533281 -0.480281 -2.662556 7.009447 0.848121 10.096417 0.000055 50 C 9.650451 3.439380 3.041518 0.211007 30.969110 0.36905851E+03 0.83053239E+04 8.707174 6.493920 0.245240 2.093705 0.999207 25.293743 70.501452 0.635177 0.428499 -1.059554 -0.049957 -0.025385 0.057464 0.080263 0.015865 -0.024310 0.049877 -0.036144 0.081970 -0.061439 -0.006508 0.067947 10.140403 9.098824 1.281896 -4.791777 8.559801 2.391999 12.762584 0.000024 51 C 10.610556 4.130503 2.316365 -0.132451 40.983796 0.48338178E+03 0.11584322E+05 10.218637 7.236511 0.288116 2.075524 0.999724 28.802696 81.622646 0.629110 0.406256 -1.078675 0.069127 0.101356 0.023774 0.124968 0.038830 -0.008117 0.027246 -0.056506 -0.052126 -0.051881 -0.010418 0.062299 12.478613 10.721185 6.100279 -0.310534 15.774262 4.370681 10.940392 0.000017 52 C 10.853767 3.371297 1.163911 0.219013 30.718649 0.36603264E+03 0.82533543E+04 8.764502 6.544975 -0.039046 2.008422 0.999645 25.474993 72.014133 0.618968 0.438861 -1.049025 0.049094 -0.013349 -0.060098 0.078742 0.007994 -0.020063 -0.021899 0.016055 -0.004665 -0.028345 -0.006068 0.034413 10.177886 8.173315 2.411015 -3.876254 9.122795 1.516428 13.237549 0.000003 53 C 11.809089 3.631432 0.057279 -0.503948 29.300932 0.46449373E+03 0.11114466E+05 8.053483 6.964289 0.132944 2.002511 0.997728 32.427993 94.385227 0.653721 0.391566 -1.079526 -0.037487 -0.018192 0.046308 0.062295 -0.009447 -0.017032 -0.008467 0.008660 0.042459 -0.024931 0.000062 0.024869 8.591783 7.320130 0.839697 -2.139227 7.048436 -0.188657 11.406784 0.000032 54 C 11.268494 5.427250 2.701281 -0.294157 34.352310 0.47502323E+03 0.11512309E+05 9.312848 7.274031 -0.404478 1.845249 0.997202 31.682593 94.998528 0.605051 0.417702 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0.93585143E+04 8.723278 6.767218 0.029773 1.993546 0.999721 28.389483 81.925615 0.622131 0.425045 -1.055125 -0.016267 0.024930 -0.004745 0.030144 -0.001134 -0.003948 0.003326 0.001095 0.006898 -0.004143 -0.002325 0.006468 9.711991 10.769984 -0.026195 3.034532 12.613057 -0.466112 5.752931 0.000060 58 C 15.186102 5.369290 4.297075 -0.221136 33.200266 0.45587109E+03 0.10840694E+05 8.880500 7.056255 0.315476 2.067924 0.999697 30.124188 86.975914 0.628859 0.409579 -1.069078 0.000952 -0.035090 -0.003490 0.035276 0.011531 0.003437 -0.003411 0.036428 -0.005665 -0.021532 -0.001199 0.022730 9.764342 10.389346 0.701873 2.644981 13.330846 0.081638 5.572833 0.000051 59 C 14.503900 6.522554 4.012971 0.293823 29.857951 0.34538032E+03 0.76968630E+04 8.753477 6.454336 0.042904 2.052584 0.999437 24.520411 69.540852 0.607649 0.452311 -1.038239 -0.028909 0.034007 -0.013288 0.046570 0.023637 -0.014336 0.010694 -0.000447 0.047377 -0.037440 0.014927 0.022513 10.445254 11.718562 2.473314 3.144310 13.808301 0.975420 5.808898 0.000005 60 C 15.082216 7.909247 4.223758 -0.294768 35.923631 0.49924856E+03 0.12258834E+05 9.633253 7.487382 -0.488455 1.820455 0.996575 31.932372 96.582456 0.592378 0.421090 -1.051844 0.048934 -0.026593 0.052453 0.076505 -0.000798 0.006971 0.007388 0.042233 0.009765 -0.024848 0.002699 0.022149 11.423110 12.935423 3.555354 3.732054 11.791541 1.499881 9.542366 0.000033 61 C 14.653270 8.180264 7.447424 -0.507574 28.974751 0.46114961E+03 0.10994543E+05 7.931565 6.885532 0.192722 2.024455 0.997435 32.198136 92.993188 0.666356 0.385536 -1.085694 0.047688 0.008502 -0.034069 0.059221 0.011422 -0.006763 -0.012925 0.064071 0.064492 -0.046758 0.014639 0.032119 8.492769 10.826466 -0.410940 -2.332489 7.246364 0.253090 7.405476 0.000073 62 C 15.940790 8.148556 6.640935 0.218780 29.136300 0.37298348E+03 0.84267130E+04 8.408330 6.569431 0.200314 2.085193 0.999393 25.200026 70.674768 0.624799 0.433908 -1.054879 -0.034149 0.024375 0.069980 0.081594 -0.000450 0.002004 0.007150 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50.277459 0.62774831E+03 0.16056659E+05 11.446815 8.334823 0.770817 2.144637 0.999369 33.175908 97.066411 0.577029 0.414991 -1.073162 0.068109 0.018897 -0.059593 0.092452 -0.000185 0.135422 0.000801 -0.155055 -0.172881 -0.188667 0.082317 0.106350 13.637662 18.469149 -1.711197 -9.153174 8.166417 0.940968 14.277421 0.000130 69 C 11.788525 5.269335 7.130098 -0.508152 29.338278 0.46556465E+03 0.11104821E+05 7.969914 6.910282 0.294755 2.058734 0.997572 31.879634 91.515267 0.667624 0.384630 -1.088431 -0.032274 0.010162 0.049555 0.060005 0.015457 -0.015888 0.009549 -0.011240 0.036775 -0.030568 0.010184 0.020384 8.546309 8.533231 -0.480248 -2.662499 7.009422 0.848102 10.096272 0.000054 70 C 11.108713 5.556405 8.414295 0.211012 30.968453 0.36905059E+03 0.83050936E+04 8.707044 6.493849 0.245304 2.093730 0.999207 25.293384 70.500019 0.635181 0.428499 -1.059555 0.049954 0.025385 -0.057467 0.080264 0.015860 -0.024305 0.049873 -0.036145 0.081963 -0.061429 -0.006512 0.067941 10.140223 9.098697 1.281917 -4.791664 8.559699 2.391916 12.762274 0.000023 71 C 10.148608 4.865282 9.139448 -0.132450 40.983427 0.48337749E+03 0.11584186E+05 10.218567 7.236473 0.288128 2.075530 0.999724 28.802519 81.621871 0.629112 0.406255 -1.078676 -0.069127 -0.101357 -0.023777 0.124969 0.038829 -0.008118 0.027243 -0.056508 -0.052120 -0.051880 -0.010416 0.062296 12.478513 10.721117 6.100252 -0.310552 15.774179 4.370595 10.940241 0.000017 72 C 9.905397 5.624488 10.291902 0.219015 30.718213 0.36602840E+03 0.82532220E+04 8.764391 6.544924 -0.038990 2.008441 0.999645 25.474720 72.012832 0.618973 0.438860 -1.049027 -0.049094 0.013350 0.060100 0.078743 0.007996 -0.020062 -0.021896 0.016050 -0.004659 -0.028340 -0.006071 0.034411 10.177729 8.173194 2.410985 -3.876151 9.122722 1.516428 13.237270 0.000003 73 C 8.950075 5.364353 11.398534 -0.503948 29.300452 0.46448594E+03 0.11114213E+05 8.053342 6.964192 0.133029 2.002542 0.997728 32.427571 94.383188 0.653732 0.391562 -1.079531 0.037489 0.018194 -0.046308 0.062297 -0.009438 -0.017032 -0.008460 0.008655 0.042448 -0.024919 0.000053 0.024865 8.591610 7.320001 0.839658 -2.139126 7.048334 -0.188652 11.406496 0.000032 74 C 9.490670 3.568535 8.754532 -0.294160 34.352658 0.47502879E+03 0.11512498E+05 9.312933 7.274085 -0.404523 1.845230 0.997202 31.683044 95.000663 0.605046 0.417703 -1.054658 0.002074 0.078251 0.011080 0.079059 0.003083 0.000642 0.009498 0.002395 0.005863 -0.010224 0.000008 0.010215 10.851981 12.197795 3.515225 2.474599 12.020774 2.343885 8.337375 0.000055 75 C 8.093637 3.682629 8.192052 0.292770 29.594274 0.34876866E+03 0.77938076E+04 8.710198 6.499569 0.052196 2.057036 0.999508 24.552335 69.798745 0.603436 0.454216 -1.036823 0.017556 -0.041134 0.004672 0.044967 0.013202 -0.000799 0.006424 0.043990 0.058492 -0.036139 0.015710 0.020429 10.259603 12.927330 1.558786 3.770194 11.707874 0.853106 6.143603 0.000000 76 C 7.442616 4.873216 7.935442 -0.209721 33.304389 0.46618896E+03 0.11189088E+05 9.015804 7.222914 0.069520 1.992958 0.998850 30.448143 89.379816 0.608106 0.419657 -1.058723 -0.029552 0.013287 -0.011761 0.034470 0.007615 -0.007162 0.017443 -0.006346 0.034446 -0.022324 -0.001033 0.023356 9.874918 11.780519 -0.023955 3.536575 11.587274 0.039849 6.256960 0.000047 77 C 6.185099 4.853345 7.393582 -0.024209 31.270706 0.40403501E+03 0.93585585E+04 8.723261 6.767203 0.029785 1.993548 0.999721 28.389602 81.925744 0.622136 0.425041 -1.055129 0.016268 -0.024934 0.004746 0.030148 -0.001134 -0.003941 0.003324 0.001095 0.006863 -0.004139 -0.002318 0.006456 9.711974 10.769942 -0.026264 3.034516 12.613068 -0.466131 5.752913 0.000060 78 C 5.573062 3.626495 7.158738 -0.221135 33.200388 0.45587309E+03 0.10840753E+05 8.880516 7.056267 0.315483 2.067925 0.999698 30.124275 86.976217 0.628859 0.409579 -1.069078 -0.000952 0.035092 0.003490 0.035278 0.011531 0.003439 -0.003412 0.036435 -0.005668 -0.021534 -0.001200 0.022734 9.764359 10.389382 0.701826 2.644987 13.330855 0.081618 5.572839 0.000051 79 C 6.255264 2.473231 7.442842 0.293821 29.858225 0.34538371E+03 0.76969610E+04 8.753530 6.454367 0.042877 2.052574 0.999437 24.520594 69.541576 0.607648 0.452311 -1.038238 0.028911 -0.034008 0.013289 0.046572 0.023637 -0.014334 0.010695 -0.000449 0.047364 -0.037438 0.014930 0.022508 10.445323 11.718693 2.473299 3.144334 13.808351 0.975410 5.808924 0.000005 80 C 5.676948 1.086538 7.232055 -0.294767 35.923693 0.49924878E+03 0.12258845E+05 9.633265 7.487382 -0.488459 1.820452 0.996575 31.932467 96.582882 0.592378 0.421089 -1.051844 -0.048934 0.026592 -0.052452 0.076504 -0.000797 0.006973 0.007388 0.042225 0.009755 -0.024843 0.002695 0.022148 11.423138 12.935573 3.555348 3.732062 11.791490 1.499861 9.542350 0.000034 81 C 6.105894 0.815521 4.008389 -0.507574 28.974728 0.46114873E+03 0.10994503E+05 7.931540 6.885513 0.192770 2.024470 0.997435 32.197982 92.992273 0.666360 0.385534 -1.085696 -0.047687 -0.008502 0.034068 0.059220 0.011419 -0.006763 -0.012921 0.064073 0.064480 -0.046755 0.014639 0.032116 8.492750 10.826498 -0.410922 -2.332507 7.246292 0.253044 7.405460 0.000072 82 C 4.818374 0.847229 4.814878 0.218776 29.136359 0.37298355E+03 0.84267055E+04 8.408308 6.569407 0.200354 2.085205 0.999393 25.199994 70.674385 0.624804 0.433904 -1.054882 0.034147 -0.024374 -0.069981 0.081593 -0.000448 0.002003 0.007150 0.110605 -0.036703 -0.050526 -0.010948 0.061475 9.553082 14.375834 -0.263113 -1.943407 4.812664 0.672629 9.470747 0.000021 83 C 4.606551 0.990086 6.176974 -0.130269 40.287096 0.51471094E+03 0.12610275E+05 10.342851 7.668585 0.030847 1.990651 0.999245 29.769386 87.088658 0.583508 0.428448 -1.057678 0.081443 -0.001268 0.101200 0.129908 0.007278 0.028255 0.016789 0.072128 0.085902 -0.053834 -0.002666 0.056500 12.419945 17.686096 2.026821 5.211447 6.365955 1.689276 13.207784 0.000009 84 C 14.530177 0.992006 6.337929 0.211973 29.292083 0.38890807E+03 0.89454816E+04 8.586532 6.824586 -0.111497 1.976402 0.999636 26.379739 76.496257 0.592942 0.449094 -1.038052 -0.062531 -0.009328 0.051542 0.081570 -0.001594 -0.015719 0.008561 -0.001581 0.107079 -0.022956 -0.018251 0.041207 9.624626 12.954826 0.603770 -1.030799 4.922280 0.521365 10.996772 0.000023 85 C 13.745632 1.118098 7.602078 -0.509051 27.643929 0.45714826E+03 0.10900378E+05 7.723361 6.905314 0.104614 1.992828 0.998110 32.476521 94.507365 0.656720 0.391148 -1.079302 0.030543 -0.007222 -0.046638 0.056215 -0.000802 -0.031765 0.012856 0.037357 0.045178 -0.032416 -0.013889 0.046305 7.959469 8.659652 -0.177269 -0.911462 6.930740 -0.012761 8.288016 0.000104 86 C 0.886197 -0.131667 1.675298 -0.124115 55.487950 0.65026460E+03 0.16817846E+05 12.322658 8.526793 0.596061 2.086683 0.999664 33.730401 99.974377 0.564824 0.419288 -1.067978 -0.037703 0.043982 0.073269 0.093404 0.011390 0.005313 -0.090616 0.036325 -0.511098 -0.201250 0.091068 0.110182 15.694937 7.525953 -0.265287 0.264576 9.067212 4.296448 30.491646 0.000057 87 C 8.086303 -0.486359 9.479227 -0.154851 53.673381 0.64410774E+03 0.16619854E+05 12.014784 8.463419 0.600682 2.081656 0.999712 34.175110 101.190800 0.569211 0.417027 -1.069370 -0.052882 -0.051415 0.059917 0.095027 -0.073310 0.079859 0.116956 0.104625 -0.069538 -0.194474 0.082924 0.111550 14.567335 10.140076 4.537778 -5.361677 16.549474 -9.195105 17.012455 0.000102 88 C 10.576238 0.730295 5.860450 -0.129846 50.283898 0.62783736E+03 0.16059530E+05 11.447698 8.335364 0.770649 2.144554 0.999369 33.178600 97.076548 0.577015 0.414986 -1.073164 -0.068132 -0.018901 0.059619 0.092486 -0.000192 0.135428 0.000803 -0.155074 -0.172928 -0.188682 0.082315 0.106367 13.638812 18.470806 -1.711357 -9.154097 8.166984 0.941051 14.278646 0.000130 89 N 10.101427 2.271339 1.169982 -0.168941 36.596344 0.49280055E+03 0.11759392E+05 9.193480 7.137074 -0.030090 2.006469 0.999330 27.768022 76.216287 0.662204 0.387615 -1.101418 -0.021455 0.030632 0.130613 0.135861 0.017999 -0.090143 -0.024120 0.031866 0.019542 -0.081011 -0.025790 0.106801 10.716215 7.618996 2.507788 -1.836293 13.167594 3.688818 11.362053 0.000016 90 N 9.371319 2.332656 2.313616 -0.192070 29.480056 0.38807769E+03 0.88336448E+04 8.210396 6.491555 -0.278712 1.955408 0.997524 26.994284 75.390511 0.660807 0.407202 -1.074371 0.067728 0.004997 -0.072545 0.099372 0.028529 -0.069681 0.029890 -0.011164 0.093226 -0.090002 0.009745 0.080256 9.220196 7.860465 2.567907 -2.368667 10.380392 2.037726 9.419732 0.000049 91 N 13.258379 6.493929 3.516935 -0.309909 44.385040 0.56380116E+03 0.13916034E+05 10.455651 7.664301 -0.033219 2.003709 0.998635 28.950405 80.853420 0.635135 0.390706 -1.099076 0.034091 -0.060855 0.019436 0.072411 0.029681 -0.008059 0.022789 0.041928 0.022181 -0.050039 0.016785 0.033254 12.640032 15.908683 4.058561 4.168641 14.760082 2.007760 7.251329 -0.000002 92 N 17.137475 8.241435 7.206394 -0.185485 25.944697 0.36004953E+03 0.80116604E+04 7.389063 6.163720 0.056262 2.077823 0.997820 25.948259 70.729109 0.695650 0.395690 -1.086400 0.057610 0.005088 -0.076824 0.096159 -0.004756 -0.039741 0.008086 0.116824 0.124953 -0.079819 -0.000118 0.079937 8.051903 10.667546 0.362421 1.318885 4.747917 0.527412 8.740245 0.000036 93 N 6.840860 8.155203 6.294626 -0.200734 36.412701 0.54076930E+03 0.13204756E+05 9.195659 7.502661 0.077979 2.036603 0.999171 28.355693 78.683265 0.642596 0.390346 -1.099690 -0.125837 0.021855 0.042375 0.134567 0.005109 -0.072024 0.017677 0.084290 0.238622 -0.086620 -0.036816 0.123435 10.575165 15.488106 1.197008 2.532244 5.988334 0.561973 10.249055 0.000001 94 N 8.627778 8.831353 8.671134 -0.315388 50.857679 0.63331624E+03 0.16194092E+05 11.654339 8.442818 -0.107696 1.948052 0.996609 31.275454 90.743284 0.567525 0.422071 -1.071325 0.020174 -0.004218 -0.006859 0.021721 0.008611 0.029900 -0.048798 0.013092 -0.238028 -0.103973 0.049559 0.054414 14.287398 7.315624 0.086441 1.238615 9.043831 3.501239 26.502739 0.000015 95 N 13.065469 10.243859 1.210078 -0.308827 50.700485 0.64931785E+03 0.16743047E+05 11.731530 8.634052 -0.276817 1.889178 0.996900 31.819722 93.362443 0.551729 0.430530 -1.063738 0.031381 -0.007647 0.004828 0.032658 -0.014136 0.037542 0.085694 0.058870 -0.097195 -0.117674 0.043974 0.073700 13.850852 10.615179 4.865782 -5.339147 15.151674 -7.366967 15.785702 0.000051 96 N 10.998634 8.234895 4.790019 -0.330690 52.192910 0.64020700E+03 0.16387624E+05 11.725862 8.414193 -0.019249 1.962129 0.998776 31.660466 91.415809 0.576999 0.414702 -1.077827 0.001530 0.009126 -0.000579 0.009272 -0.009040 0.062725 0.012263 -0.089918 -0.094907 -0.094591 0.032200 0.062391 14.152814 18.659705 -1.616490 -10.011269 8.456340 0.938063 15.342398 0.000050 97 N 10.657737 6.724446 10.285831 -0.168937 36.593965 0.49276563E+03 0.11758304E+05 9.192981 7.136747 -0.029928 2.006536 0.999330 27.766997 76.211656 0.662232 0.387607 -1.101428 0.021453 -0.030639 -0.130609 0.135859 0.018001 -0.090145 -0.024117 0.031882 0.019599 -0.081004 -0.025806 0.106810 10.715576 7.618622 2.507640 -1.836199 13.166799 3.688492 11.361305 0.000016 98 N 11.387845 6.663129 9.142197 -0.192070 29.479365 0.38806710E+03 0.88333175E+04 8.210189 6.491409 -0.278606 1.955444 0.997525 26.993851 75.388208 0.660825 0.407195 -1.074379 -0.067731 -0.004995 0.072543 0.099373 0.028529 -0.069678 0.029886 -0.011162 0.093243 -0.089998 0.009741 0.080257 9.219950 7.860282 2.567870 -2.368590 10.380155 2.037633 9.419414 0.000048 99 N 7.500785 2.501856 7.938878 -0.309902 44.386224 0.56381775E+03 0.13916572E+05 10.455880 7.664446 -0.033287 2.003678 0.998635 28.950916 80.855711 0.635124 0.390710 -1.099071 -0.034088 0.060853 -0.019438 0.072408 0.029678 -0.008061 0.022792 0.041928 0.022168 -0.050038 0.016785 0.033253 12.640329 15.909133 4.058602 4.168747 14.760375 2.007805 7.251478 -0.000002 100 N 3.621689 0.754350 4.249419 -0.185482 25.944545 0.36004614E+03 0.80115643E+04 7.389028 6.163685 0.056272 2.077828 0.997820 25.948151 70.728672 0.695653 0.395689 -1.086401 -0.057610 -0.005088 0.076823 0.096159 -0.004755 -0.039738 0.008085 0.116825 0.124949 -0.079818 -0.000116 0.079934 8.051869 10.667524 0.362425 1.318855 4.747886 0.527402 8.740198 0.000036 101 N 13.918304 0.840582 5.161187 -0.200730 36.413901 0.54078835E+03 0.13205365E+05 9.195915 7.502833 0.077886 2.036562 0.999172 28.356263 78.685802 0.642582 0.390350 -1.099685 0.125830 -0.021859 -0.042381 0.134563 0.005114 -0.072015 0.017677 0.084283 0.238619 -0.086617 -0.036809 0.123426 10.575503 15.488697 1.197064 2.532360 5.988473 0.561979 10.249340 0.000001 102 N 12.131386 0.164432 2.784679 -0.315403 50.861091 0.63336503E+03 0.16195701E+05 11.654991 8.443244 -0.107766 1.948009 0.996611 31.276569 90.748445 0.567498 0.422081 -1.071315 -0.020170 0.004225 0.006873 0.021723 0.008622 0.029915 -0.048808 0.013072 -0.238062 -0.103994 0.049576 0.054418 14.288259 7.315985 0.086443 1.238690 9.044273 3.501432 26.504517 0.000014 103 N 7.693695 -1.248074 10.245735 -0.308811 50.696522 0.64925583E+03 0.16741007E+05 11.730812 8.633549 -0.276716 1.889231 0.996899 31.818491 93.356870 0.551755 0.430521 -1.063746 -0.031378 0.007660 -0.004831 0.032659 -0.014134 0.037539 0.085684 0.058860 -0.097139 -0.117656 0.043961 0.073695 13.849989 10.614558 4.865427 -5.338804 15.150683 -7.366455 15.784725 0.000052 104 N 9.760530 0.760890 6.665794 -0.330674 52.197213 0.64025922E+03 0.16389364E+05 11.726610 8.414623 -0.019465 1.962047 0.998776 31.661985 91.422579 0.576972 0.414710 -1.077816 -0.001518 -0.009121 0.000564 0.009264 -0.009047 0.062725 0.012273 -0.089929 -0.094940 -0.094598 0.032194 0.062404 14.153829 18.661142 -1.616631 -10.012145 8.456833 0.938138 15.343513 0.000051 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.003090 The total net atomic charge of the unit cell is 0.000006 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= 28002 The rms potential error without charges in kcal/mol is= 5.00508 The rms potential error with partial charges in kcal/mol is= 0.98648 The RRMSE value at monopole order= 0.19710 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.98736 The RRMSE value at monopole order with cloud penetration is= 0.19727 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.69060 The RRMSE value at dipole order= 0.13798 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.68611 The RRMSE value at dipole order with cloud penetration= 0.13708 ****************************************************** 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.