100 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.632500 0.000000 0.000000 }, { 2.906371 10.324524 0.000000 }, { 1.051048 4.099768 17.858532 }] Cu 4.384135 13.261166 17.420641 0.851904 Cu 10.396136 2.733782 8.105809 0.826613 Cu 10.205784 1.163126 0.437891 0.851605 Cu 4.193783 11.690510 9.752723 0.825877 H 8.764063 6.324360 14.870800 0.124071 H 4.345547 4.454979 14.638639 0.121203 H 8.838971 5.636036 10.874060 0.119644 H 4.135905 7.624410 17.088829 0.117797 H 7.399884 7.080373 10.666901 0.112373 H 6.717192 8.359077 11.334810 0.119630 H 5.806771 8.696498 15.867306 0.112879 H 6.056501 5.522498 13.433188 0.109582 H 7.906512 8.185286 14.360046 0.108550 H 6.777857 8.809857 13.415329 0.122971 H 9.956969 8.225788 12.377749 0.111986 H 10.945936 3.286964 13.351039 0.130493 H 11.766658 9.490787 11.618761 0.121854 H 7.746461 9.442112 9.252505 0.117299 H 9.529250 10.739754 8.482803 0.121518 H 5.825856 8.099932 2.987732 0.124068 H 10.244372 9.969313 3.219893 0.121201 H 5.750948 8.788256 6.984472 0.119650 H 10.454014 6.799882 0.769703 0.117801 H 7.190035 7.343919 7.191631 0.112372 H 7.872727 6.065215 6.523722 0.119618 H 8.783148 5.727794 1.991226 0.112887 H 8.533418 8.901794 4.425344 0.109585 H 6.683407 6.239006 3.498486 0.108544 H 7.812062 5.614435 4.443203 0.122956 H 4.632950 6.198504 5.480783 0.111988 H 3.643983 11.137328 4.507493 0.130486 H 2.823261 4.933505 6.239771 0.121850 H 6.843458 4.982180 8.606027 0.117295 H 5.060669 3.684538 9.375729 0.121519 C 10.457131 4.446587 15.699435 0.606126 C 8.569895 6.170655 12.829569 0.186773 C 2.990954 5.257172 16.738802 0.608774 C 9.041093 5.812493 14.120741 -0.222342 C 9.882812 4.749982 14.313613 0.012418 C 4.639367 5.322639 14.892230 -0.094379 C 9.934346 4.341528 11.990218 0.017232 C 9.081272 5.412147 11.765201 -0.232731 C 6.091952 7.227279 14.540417 0.119181 C 4.068974 5.958482 15.961956 -0.020054 C 4.514446 7.193499 16.331628 -0.094061 C 7.535329 7.801766 11.331239 -0.165358 C 12.018243 10.990021 9.465022 0.594396 C 5.520264 7.828232 15.606571 -0.162570 C 5.658760 5.960454 14.176103 -0.156464 C 7.158731 7.960200 13.752855 -0.158485 C 8.708960 8.667939 10.872274 0.118233 C 9.877023 8.718390 11.568757 -0.157391 C 10.840136 10.202891 9.948988 -0.021544 C 10.346234 4.013201 13.222457 -0.164170 C 10.956794 9.474274 11.124080 -0.086050 C 8.570424 9.440284 9.725757 -0.167553 C 9.630507 10.208997 9.265006 -0.096236 C 10.448560 3.563842 10.788339 0.605889 C 4.132788 9.977705 2.159097 0.606130 C 6.020024 8.253637 5.028963 0.186770 C 11.598965 9.167120 1.119730 0.608776 C 5.548826 8.611799 3.737791 -0.222357 C 4.707107 9.674310 3.544919 0.012416 C 9.950552 9.101653 2.966302 -0.094365 C 4.655573 10.082764 5.868314 0.017224 C 5.508647 9.012145 6.093331 -0.232728 C 8.497967 7.197013 3.318115 0.119180 C 10.520945 8.465810 1.896576 -0.020057 C 10.075473 7.230793 1.526904 -0.094069 C 7.054590 6.622526 6.527293 -0.165356 C 2.571676 3.434271 8.393510 0.594404 C 9.069655 6.596060 2.251961 -0.162571 C 8.931159 8.463838 3.682429 -0.156464 C 7.431188 6.464092 4.105677 -0.158478 C 5.880959 5.756353 6.986258 0.118233 C 4.712896 5.705902 6.289775 -0.157387 C 3.749783 4.221401 7.909544 -0.021539 C 4.243685 10.411091 4.636075 -0.164167 C 3.633125 4.950018 6.734452 -0.086056 C 6.019495 4.984008 8.132775 -0.167564 C 4.959412 4.215295 8.593526 -0.096231 C 4.141359 10.860450 7.070193 0.605897 N 7.681422 7.202830 12.625982 -0.072116 N 6.908497 7.221462 5.232550 -0.072131 O 2.905514 4.033304 16.615578 -0.530861 O 2.216086 5.997317 17.426356 -0.545549 O 11.810614 11.874012 8.602455 -0.518125 O 13.141380 10.726466 9.998992 -0.548319 O 9.972468 3.832518 9.665038 -0.528581 O 10.313909 5.360703 16.569146 -0.542085 O 13.941862 13.697333 15.838732 -0.512479 O 0.663941 2.694689 11.054431 -0.521356 O 11.684405 10.390988 1.242954 -0.530881 O 12.373833 8.426975 0.432176 -0.545505 O 2.779305 2.550280 9.256077 -0.517948 O 1.448539 3.697826 7.859540 -0.548504 O 4.617451 10.591774 8.193494 -0.528400 O 4.276010 9.063589 1.289386 -0.542058 O 0.648057 0.726959 2.019800 -0.512501 O 3.293478 11.729603 6.804101 -0.521539 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 4.384135 13.261166 17.420641 0.851904 50.275969 0.78188126E+03 0.19937685E+05 11.876227 9.670570 1.012464 2.255121 0.996115 40.014807 96.731336 0.535522 0.448533 -1.115324 0.048202 -0.130574 -0.051529 0.148419 0.049178 0.016726 -0.052058 0.110196 0.125095 -0.113872 0.052138 0.061734 14.640756 14.997793 2.323707 1.108298 10.059566 -4.173689 18.864910 -0.642914 2 Cu 10.396136 2.733782 8.105809 0.826613 52.863475 0.83453632E+03 0.21654189E+05 12.325135 10.041332 0.903643 2.214873 0.996148 40.645651 99.479022 0.521004 0.453073 -1.111273 -0.068714 0.073033 -0.086301 0.132300 0.055408 -0.065306 0.057127 -0.009950 -0.022539 -0.119237 0.058099 0.061138 15.169325 16.477935 1.885822 -4.539668 15.285809 3.863291 13.744233 0.001088 3 Cu 10.205784 1.163126 0.437891 0.851605 50.297825 0.78226972E+03 0.19950361E+05 11.880432 9.673645 1.011737 2.254831 0.996112 40.019471 96.753975 0.535373 0.448596 -1.115268 -0.048215 0.130604 0.051543 0.148455 0.049272 0.016764 -0.052158 0.110421 0.125313 -0.114094 0.052249 0.061845 14.646367 15.003428 2.324699 1.108782 10.063124 -4.175635 18.872550 0.642855 4 Cu 4.193783 11.690510 9.752723 0.825877 52.916126 0.83550249E+03 0.21686666E+05 12.336481 10.049827 0.901391 2.214015 0.996144 40.652376 99.529493 0.520547 0.453316 -1.111066 0.068765 -0.073084 0.086376 0.132404 0.055975 -0.065964 0.057848 -0.009864 -0.023136 -0.120540 0.058765 0.061776 15.184222 16.494394 1.887800 -4.544891 15.300750 3.867610 13.757523 0.000952 5 H 8.764063 6.324360 14.870800 0.124071 1.171063 0.90433842E+01 0.91559302E+02 1.825265 1.747917 -1.369780 2.228804 0.993723 3.713659 10.563674 0.477521 1.266898 -0.710598 -0.008116 0.017137 0.033033 0.038089 -0.007857 -0.003121 0.006651 -0.008617 0.030561 -0.014078 -0.000928 0.015006 1.857888 1.741395 -0.332494 -0.094305 1.763190 0.201806 2.069077 0.000252 6 H 4.345547 4.454979 14.638639 0.121203 1.147003 0.84615917E+01 0.82511650E+02 1.678404 1.601369 -0.923529 2.441803 0.998668 3.215732 8.383998 0.552689 1.136480 -0.745603 -0.010918 -0.038855 -0.011572 0.041987 0.005977 -0.006806 0.013452 -0.013797 -0.009689 -0.018257 0.000856 0.017401 1.687742 1.573288 0.324969 -0.025146 2.006904 0.160925 1.483032 -0.000152 7 H 8.838971 5.636036 10.874060 0.119644 1.129131 0.85274004E+01 0.85262093E+02 1.793147 1.705259 -1.322416 2.245551 0.994494 3.734958 10.633447 0.479040 1.278778 -0.707399 -0.005115 0.007260 -0.035189 0.036293 -0.006527 0.001920 -0.005167 -0.001932 0.033503 -0.012354 -0.001103 0.013457 1.842653 1.574503 -0.239121 0.200153 1.759048 -0.105175 2.194409 -0.000010 8 H 4.135905 7.624410 17.088829 0.117797 1.225976 0.89201456E+01 0.88282718E+02 1.769584 1.654470 -0.973228 2.417480 0.998189 3.280227 8.661968 0.537805 1.150740 -0.742067 -0.016836 0.019745 0.033703 0.042535 0.003718 -0.010003 0.011643 -0.015583 0.012615 -0.018557 0.001208 0.017350 1.819883 1.667687 -0.094877 -0.408783 1.687499 0.343837 2.104462 0.000232 9 H 7.399884 7.080373 10.666901 0.112373 1.113536 0.85216484E+01 0.84986454E+02 1.779198 1.703699 -0.962803 2.409432 0.997679 3.623110 10.221537 0.480825 1.277301 -0.709300 -0.001444 -0.026163 -0.017590 0.031559 0.001174 -0.001684 0.001341 -0.015104 0.011768 -0.009837 0.003498 0.006339 1.826914 1.533384 0.070321 0.163656 1.996379 0.350230 1.950979 -0.000004 10 H 6.717192 8.359077 11.334810 0.119630 1.200116 0.92056811E+01 0.92668933E+02 1.818311 1.734384 -0.816214 2.486374 0.999076 3.396792 9.319290 0.496549 1.225366 -0.723882 -0.027688 0.019967 0.001635 0.034176 -0.006556 -0.003714 -0.006481 0.007572 -0.000126 -0.012156 0.004564 0.007592 1.874334 2.150486 -0.428067 0.013781 1.803840 -0.117960 1.668677 -0.000022 11 H 5.806771 8.696498 15.867306 0.112879 1.190953 0.86353465E+01 0.84596982E+02 1.718724 1.614605 -0.824008 2.481045 0.999222 3.253728 8.490269 0.552265 1.132098 -0.746659 0.009094 0.031768 0.010755 0.034750 0.008343 -0.013067 0.007478 -0.010447 0.001830 -0.020756 0.009521 0.011234 1.757552 1.508547 0.242223 -0.029845 2.216584 0.284668 1.547524 -0.000046 12 H 6.056501 5.522498 13.433188 0.109582 1.221609 0.90755814E+01 0.90789412E+02 1.792943 1.687497 -1.125719 2.327168 0.997784 3.502084 9.494082 0.520358 1.176638 -0.733239 0.011983 -0.025432 -0.028400 0.039962 0.002769 -0.006194 0.015455 -0.020024 0.005388 -0.017287 -0.004141 0.021428 1.853958 1.886640 -0.087323 -0.515656 1.585647 0.258804 2.089586 0.000099 13 H 7.906512 8.185286 14.360046 0.108550 1.339817 0.10980310E+02 0.11481875E+03 1.910738 1.858185 -0.901709 2.434256 0.998290 3.531495 9.682227 0.496722 1.179219 -0.735284 0.026903 0.001903 0.019885 0.033508 -0.000587 0.004183 0.004071 0.017568 0.009884 -0.011704 0.001732 0.009972 1.931768 2.177727 0.074503 0.273987 1.712231 0.102570 1.905346 -0.000024 14 H 6.777857 8.809857 13.415329 0.122971 1.225238 0.94326484E+01 0.94919601E+02 1.801655 1.723688 -0.762134 2.513977 0.999325 3.316339 8.907326 0.515311 1.181176 -0.735285 -0.017132 0.028301 -0.011323 0.034967 -0.010287 -0.002584 -0.001002 -0.010504 -0.000770 -0.012053 0.000353 0.011700 1.846393 1.640659 -0.320801 -0.005994 2.164962 -0.281014 1.733558 0.000005 15 H 9.956969 8.225788 12.377749 0.111986 1.199118 0.88421214E+01 0.88270149E+02 1.803261 1.689455 -1.084081 2.352154 0.997549 3.528273 9.694571 0.506852 1.210508 -0.724833 0.009784 -0.016370 0.032179 0.037406 0.001014 0.009748 -0.008491 0.019395 0.025989 -0.017659 -0.000368 0.018027 1.871724 1.571258 0.151394 -0.071416 1.912806 -0.602561 2.131108 0.000003 16 H 10.945936 3.286964 13.351039 0.130493 1.187787 0.88922039E+01 0.88708905E+02 1.776693 1.684619 -1.220150 2.300096 0.996150 3.459207 9.436512 0.513007 1.196810 -0.728428 0.026598 -0.032228 0.005160 0.042104 -0.013081 0.004372 -0.001741 -0.004943 -0.020912 -0.011224 -0.006277 0.017501 1.807048 1.742719 -0.445176 0.104208 1.927642 -0.024907 1.750783 -0.000177 17 H 11.766658 9.490787 11.618761 0.121854 1.130515 0.82952370E+01 0.80580766E+02 1.669269 1.590860 -0.903899 2.451948 0.998864 3.208936 8.381459 0.551108 1.144107 -0.743509 0.037180 -0.001163 0.023901 0.044215 0.002931 0.012136 -0.009112 0.011330 0.014030 -0.016795 -0.000312 0.017107 1.686021 2.081243 0.143735 0.300197 1.420168 -0.048214 1.556651 0.000006 18 H 7.746461 9.442112 9.252505 0.117299 1.018090 0.71092350E+01 0.67811795E+02 1.675687 1.559989 -0.819419 2.488203 0.999162 3.424589 9.472268 0.500233 1.283665 -0.707878 -0.030900 0.004515 -0.018699 0.036398 0.007040 0.006382 -0.014245 0.013597 0.001264 -0.021242 0.009548 0.011694 1.746635 2.124660 0.038057 0.464918 1.425596 -0.062534 1.689650 -0.000007 19 H 9.529250 10.739754 8.482803 0.121518 1.183343 0.87571718E+01 0.86693976E+02 1.759708 1.664361 -0.975935 2.419261 0.998199 3.312451 8.889115 0.521577 1.186213 -0.732864 -0.006389 0.024324 -0.033994 0.042286 0.000427 0.007569 -0.012394 0.012194 0.020408 -0.017039 0.000444 0.016596 1.791133 1.582970 0.025196 0.089817 1.793246 -0.453688 1.997185 -0.000001 20 H 5.825856 8.099932 2.987732 0.124068 1.171081 0.90435730E+01 0.91561727E+02 1.825286 1.747936 -1.369777 2.228801 0.993723 3.713704 10.563845 0.477518 1.266900 -0.710598 0.008117 -0.017137 -0.033032 0.038088 -0.007857 -0.003121 0.006650 -0.008617 0.030563 -0.014078 -0.000927 0.015006 1.857909 1.741417 -0.332502 -0.094306 1.763213 0.201807 2.069097 -0.000250 21 H 10.244372 9.969313 3.219893 0.121201 1.147045 0.84620047E+01 0.82516996E+02 1.678475 1.601432 -0.923548 2.441795 0.998668 3.215788 8.384315 0.552664 1.136515 -0.745594 0.010919 0.038856 0.011570 0.041987 0.005978 -0.006805 0.013451 -0.013796 -0.009689 -0.018257 0.000857 0.017400 1.687815 1.573355 0.324994 -0.025149 2.007000 0.160935 1.483090 0.000159 22 H 5.750948 8.788256 6.984472 0.119650 1.129006 0.85262303E+01 0.85247734E+02 1.793052 1.705173 -1.322288 2.245639 0.994493 3.734715 10.632697 0.479037 1.278825 -0.707390 0.005111 -0.007253 0.035194 0.036295 -0.006529 0.001916 -0.005161 -0.001936 0.033517 -0.012358 -0.001097 0.013456 1.842553 1.574424 -0.239099 0.200136 1.758952 -0.105167 2.194284 0.000005 23 H 10.454014 6.799882 0.769703 0.117801 1.225961 0.89200046E+01 0.88280822E+02 1.769555 1.654445 -0.973211 2.417487 0.998189 3.280210 8.661850 0.537817 1.150723 -0.742071 0.016835 -0.019746 -0.033703 0.042535 0.003718 -0.010003 0.011643 -0.015583 0.012613 -0.018557 0.001208 0.017349 1.819852 1.667659 -0.094876 -0.408771 1.687473 0.343829 2.104423 -0.000220 24 H 7.190035 7.343919 7.191631 0.112372 1.113543 0.85217110E+01 0.84987161E+02 1.779198 1.703699 -0.962811 2.409427 0.997679 3.623117 10.221533 0.480827 1.277293 -0.709301 0.001444 0.026163 0.017590 0.031559 0.001175 -0.001685 0.001342 -0.015104 0.011771 -0.009837 0.003498 0.006339 1.826915 1.533383 0.070321 0.163654 1.996380 0.350232 1.950981 -0.000000 25 H 7.872727 6.065215 6.523722 0.119618 1.200167 0.92061858E+01 0.92675381E+02 1.818372 1.734440 -0.816258 2.486348 0.999075 3.396866 9.319594 0.496537 1.225378 -0.723879 0.027687 -0.019966 -0.001636 0.034174 -0.006555 -0.003715 -0.006481 0.007572 -0.000126 -0.012155 0.004565 0.007591 1.874399 2.150565 -0.428087 0.013781 1.803898 -0.117967 1.668733 0.000017 26 H 8.783148 5.727794 1.991226 0.112887 1.190918 0.86350346E+01 0.84593144E+02 1.718686 1.614572 -0.823984 2.481058 0.999222 3.253694 8.490135 0.552272 1.132092 -0.746660 -0.009093 -0.031769 -0.010754 0.034751 0.008343 -0.013066 0.007478 -0.010448 0.001829 -0.020756 0.009521 0.011234 1.757512 1.508516 0.242214 -0.029844 2.216527 0.284658 1.547492 0.000063 27 H 8.533418 8.901794 4.425344 0.109585 1.221609 0.90756015E+01 0.90789802E+02 1.792955 1.687508 -1.125721 2.327168 0.997784 3.502091 9.494158 0.520351 1.176651 -0.733236 -0.011984 0.025432 0.028400 0.039962 0.002769 -0.006194 0.015455 -0.020023 0.005388 -0.017286 -0.004141 0.021427 1.853970 1.886654 -0.087323 -0.515661 1.585657 0.258805 2.089598 -0.000106 28 H 6.683407 6.239006 3.498486 0.108544 1.339872 0.10980914E+02 0.11482705E+03 1.910822 1.858262 -0.901713 2.434252 0.998290 3.531575 9.682641 0.496700 1.179252 -0.735276 -0.026903 -0.001902 -0.019884 0.033508 -0.000587 0.004183 0.004071 0.017570 0.009885 -0.011705 0.001732 0.009973 1.931854 2.177833 0.074506 0.274008 1.712300 0.102576 1.905429 0.000036 29 H 7.812062 5.614435 4.443203 0.122956 1.225327 0.94335302E+01 0.94931133E+02 1.801781 1.723801 -0.762175 2.513955 0.999325 3.316462 8.907916 0.515277 1.181221 -0.735275 0.017131 -0.028301 0.011323 0.034966 -0.010287 -0.002585 -0.001002 -0.010501 -0.000767 -0.012053 0.000354 0.011699 1.846527 1.640770 -0.320838 -0.005995 2.165134 -0.281047 1.733678 -0.000003 30 H 4.632950 6.198504 5.480783 0.111988 1.199095 0.88419233E+01 0.88267799E+02 1.803250 1.689445 -1.084075 2.352160 0.997549 3.528246 9.694520 0.506848 1.210522 -0.724830 -0.009783 0.016370 -0.032180 0.037406 0.001014 0.009747 -0.008491 0.019396 0.025988 -0.017659 -0.000368 0.018027 1.871712 1.571251 0.151394 -0.071417 1.912794 -0.602555 2.131092 -0.000004 31 H 3.643983 11.137328 4.507493 0.130486 1.187926 0.88935056E+01 0.88725048E+02 1.776810 1.684724 -1.220282 2.300009 0.996149 3.459462 9.437344 0.513000 1.196784 -0.728433 -0.026595 0.032226 -0.005170 0.042102 -0.013078 0.004377 -0.001746 -0.004941 -0.020922 -0.011222 -0.006279 0.017501 1.807169 1.742831 -0.445219 0.104221 1.927771 -0.024911 1.750905 0.000171 32 H 2.823261 4.933505 6.239771 0.121850 1.130623 0.82962447E+01 0.80593033E+02 1.669368 1.590951 -0.904019 2.451873 0.998863 3.209128 8.382100 0.551096 1.144098 -0.743510 -0.037175 0.001166 -0.023908 0.044214 0.002927 0.012140 -0.009112 0.011320 0.014038 -0.016793 -0.000318 0.017110 1.686122 2.081378 0.143749 0.300223 1.420246 -0.048220 1.556741 -0.000003 33 H 6.843458 4.982180 8.606027 0.117295 1.018155 0.71098051E+01 0.67818690E+02 1.675761 1.560054 -0.819507 2.488153 0.999162 3.424744 9.472843 0.500221 1.283668 -0.707877 0.030897 -0.004514 0.018699 0.036396 0.007042 0.006382 -0.014245 0.013595 0.001270 -0.021242 0.009547 0.011695 1.746715 2.124762 0.038060 0.464951 1.425653 -0.062539 1.689730 0.000002 34 H 5.060669 3.684538 9.375729 0.121519 1.183222 0.87560492E+01 0.86680153E+02 1.759608 1.664272 -0.975782 2.419355 0.998200 3.312235 8.888420 0.521582 1.186237 -0.732860 0.006379 -0.024328 0.033994 0.042287 0.000435 0.007565 -0.012397 0.012194 0.020402 -0.017044 0.000453 0.016591 1.791030 1.582881 0.025195 0.089806 1.793144 -0.453651 1.997065 0.000002 35 C 10.457131 4.446587 15.699435 0.606126 22.690670 0.25045511E+03 0.51821123E+04 7.510546 5.645417 -0.028947 2.055877 0.999453 21.998591 61.327086 0.620348 0.477192 -1.018194 0.017325 -0.009138 0.052858 0.056370 0.056448 -0.072215 -0.008686 0.081724 -0.192197 -0.097879 -0.028776 0.126655 9.305884 6.606676 -1.972445 4.000696 7.110802 -1.561720 14.200173 -0.000021 36 C 8.569895 6.170655 12.829569 0.186773 35.192100 0.38472418E+03 0.87647561E+04 9.466808 6.637290 -0.116129 1.981973 0.999492 25.828600 72.880931 0.626112 0.429401 -1.057011 -0.016513 0.014963 0.000501 0.022289 -0.022764 -0.004266 -0.006429 -0.017561 0.036857 -0.031709 0.012125 0.019584 11.953962 10.587301 -6.661595 0.408490 13.353393 -0.920526 11.921193 -0.000512 37 C 2.990954 5.257172 16.738802 0.608774 22.586360 0.25051441E+03 0.51895089E+04 7.502053 5.660041 -0.044567 2.049470 0.999613 22.068960 61.787598 0.616559 0.479554 -1.015789 -0.037643 -0.026185 0.033007 0.056499 -0.027703 0.094807 0.007565 0.031498 0.178079 -0.094157 -0.030733 0.124890 9.051007 10.758170 3.054428 -4.620534 8.615359 -1.728855 7.779493 0.000010 38 C 9.041093 5.812493 14.120741 -0.222342 40.350114 0.50819989E+03 0.12475634E+05 10.340851 7.614945 -0.196080 1.890895 0.999010 31.756914 94.582349 0.583106 0.427888 -1.052559 0.010763 -0.017814 -0.008199 0.022370 0.011016 -0.016170 0.029522 0.002002 0.015000 -0.038769 0.007267 0.031502 12.484416 11.477674 -6.238032 3.556429 11.657510 -3.135030 14.318063 -0.000517 39 C 9.882812 4.749982 14.313613 0.012418 39.890424 0.41966410E+03 0.96926493E+04 10.071568 6.747948 0.050432 2.021513 0.999156 26.744074 74.015574 0.651767 0.406886 -1.079978 -0.017554 0.009251 -0.037823 0.042712 0.001254 -0.001936 0.004631 -0.018466 0.005456 -0.010668 -0.000065 0.010733 13.299434 9.861867 -4.538686 4.435851 9.893181 -1.584856 20.143255 -0.000383 40 C 4.639367 5.322639 14.892230 -0.094379 32.923855 0.41100907E+03 0.95191196E+04 8.913694 6.751198 0.073441 1.996766 0.999685 28.794755 81.910035 0.635944 0.415855 -1.065566 0.019392 0.018737 0.002243 0.027059 0.003232 0.009577 0.014132 -0.032758 -0.038091 -0.022895 -0.005813 0.028708 10.455553 12.231778 3.087168 -5.742259 8.501740 -0.365219 10.633141 0.000763 41 C 9.934346 4.341528 11.990218 0.017232 38.560193 0.40511083E+03 0.92840575E+04 9.840211 6.629605 0.028667 2.015960 0.999289 26.587995 73.549536 0.656915 0.406849 -1.078871 -0.016117 0.027017 0.029664 0.043239 -0.002865 0.000217 0.001661 0.001296 -0.017058 -0.006092 0.000244 0.005848 12.781034 8.641904 -5.199871 -1.239058 12.595265 4.157308 17.105933 0.000396 42 C 9.081272 5.412147 11.765201 -0.232731 40.722096 0.51286985E+03 0.12607187E+05 10.372887 7.627669 -0.163582 1.898773 0.999248 31.812107 94.518294 0.585716 0.425410 -1.055084 0.018214 -0.013744 0.008592 0.024382 0.011816 0.020047 -0.019635 0.015399 0.051842 -0.036525 0.003779 0.032746 12.546306 10.139103 -6.832118 -1.228270 15.289995 2.514169 12.209821 -0.000749 43 C 6.091952 7.227279 14.540417 0.119181 33.235872 0.39157402E+03 0.89256466E+04 9.107076 6.651485 -0.077865 1.992350 0.999369 25.829744 71.988174 0.634199 0.423696 -1.064663 0.024095 0.010523 -0.014551 0.030050 0.020523 -0.018198 -0.025083 0.027352 -0.018812 -0.033799 -0.010327 0.044126 11.280444 13.082263 2.486868 -7.057647 8.899550 -0.049991 11.859519 -0.000167 44 C 4.068974 5.958482 15.961956 -0.020054 36.737418 0.41440973E+03 0.95465916E+04 9.570486 6.723831 0.014355 2.014164 0.999276 26.762219 74.106974 0.649909 0.409105 -1.077900 0.026128 0.017348 -0.020254 0.037334 -0.006559 -0.005228 -0.005789 0.000596 -0.030430 -0.014736 0.003095 0.011641 12.112357 14.212430 5.149470 -6.681385 10.809689 -1.419838 11.314950 0.000491 45 C 4.514446 7.193499 16.331628 -0.094061 32.973048 0.41247206E+03 0.95740821E+04 8.936982 6.784348 0.013417 1.975958 0.999677 28.998173 82.935344 0.630595 0.418459 -1.062505 0.016486 -0.003573 -0.026094 0.031072 -0.017985 -0.012583 0.018018 -0.003606 0.040199 -0.025074 -0.009208 0.034282 10.291812 10.978815 3.790230 -4.428706 10.333923 -0.177367 9.562698 -0.000775 46 C 7.535329 7.801766 11.331239 -0.165358 29.887673 0.40325191E+03 0.93296441E+04 8.404126 6.626790 0.032875 2.001442 0.999177 28.991833 83.432766 0.648270 0.408377 -1.066445 0.045796 -0.010321 0.060912 0.076902 -0.023297 0.005173 -0.019281 -0.002245 0.075304 -0.037499 -0.000237 0.037736 10.067258 8.859168 1.387483 -1.249404 10.140864 -3.699563 11.201743 -0.000037 47 C 12.018243 10.990021 9.465022 0.594396 23.286019 0.25771099E+03 0.53737476E+04 7.626419 5.723230 -0.045450 2.044195 0.999626 22.333381 62.627730 0.616284 0.476629 -1.017869 0.049106 0.024845 -0.019789 0.058483 -0.041200 -0.004903 0.082718 -0.074998 0.156045 -0.090759 -0.030916 0.121676 9.321903 12.973300 4.119011 -1.536819 8.732347 -2.713721 6.260062 -0.000013 48 C 5.520264 7.828232 15.606571 -0.162570 34.203207 0.41695344E+03 0.96837717E+04 9.057211 6.746686 0.183083 2.026735 0.999775 29.295885 83.234103 0.644205 0.409378 -1.070612 -0.023763 -0.015930 0.015687 0.032627 0.021576 -0.005331 0.006813 -0.035769 -0.049031 -0.026114 -0.010376 0.036490 10.655052 11.275980 2.083145 -5.719841 9.437125 0.689310 11.252051 -0.000585 49 C 5.658760 5.960454 14.176103 -0.156464 34.536791 0.44953887E+03 0.10653936E+05 9.201409 7.062305 0.099647 1.994875 0.999679 29.922585 86.277719 0.621164 0.416061 -1.064775 -0.018957 -0.015897 0.022866 0.033689 -0.009671 -0.009609 0.022080 -0.023361 0.034779 -0.021136 -0.013423 0.034559 10.786020 13.058800 3.457872 -5.711363 9.164263 -0.481238 10.134998 0.000671 50 C 7.158731 7.960200 13.752855 -0.158485 29.752663 0.39559634E+03 0.91203081E+04 8.449034 6.596471 -0.138402 1.949652 0.998469 28.976026 83.585215 0.644090 0.412479 -1.062438 -0.003266 -0.065781 -0.038677 0.076379 -0.029982 -0.012349 0.018440 -0.017906 0.062585 -0.041744 -0.001289 0.043033 10.225868 11.672921 0.066116 -4.844575 7.941142 -0.633863 11.063540 -0.000026 51 C 8.708960 8.667939 10.872274 0.118233 32.623074 0.39973512E+03 0.91632790E+04 9.002670 6.741995 -0.052073 1.999875 0.999470 25.972657 72.707661 0.626602 0.426418 -1.062438 -0.018300 -0.019055 0.004048 0.026728 0.027465 -0.022076 -0.010071 0.013246 -0.047791 -0.028524 -0.016837 0.045360 10.925930 11.585762 4.128872 -1.078600 10.653053 -5.255086 10.538974 -0.000009 52 C 9.877023 8.718390 11.568757 -0.157391 34.244654 0.43710198E+03 0.10304060E+05 9.179585 6.984533 0.125763 2.008493 0.999675 29.752221 86.028276 0.620808 0.418527 -1.061421 0.031075 0.014810 -0.014627 0.037403 -0.007937 0.007212 -0.014611 -0.002474 0.055421 -0.018017 -0.009498 0.027515 10.802057 12.888656 4.947103 -1.338880 10.337275 -4.161645 9.180240 -0.000002 53 C 10.840136 10.202891 9.948988 -0.021544 37.876838 0.42981386E+03 0.99814721E+04 9.745829 6.833859 0.024973 2.013146 0.999351 27.001811 74.808824 0.647305 0.407458 -1.080148 -0.031386 -0.019637 0.007568 0.037789 0.002047 -0.001174 -0.011414 0.003334 -0.031194 -0.016804 0.005586 0.011218 12.475197 17.306684 6.617129 -1.805055 10.843449 -4.051696 9.275458 -0.000075 54 C 10.346234 4.013201 13.222457 -0.164170 35.983727 0.44518179E+03 0.10567068E+05 9.551361 7.110495 -0.118736 1.924309 0.999440 30.322610 88.646153 0.605892 0.425886 -1.054368 -0.012959 0.018643 0.002466 0.022838 -0.000618 -0.000439 -0.006791 -0.000659 -0.138678 -0.046885 0.022572 0.024313 11.301026 7.132252 -2.726712 0.823525 8.625220 1.858748 18.145605 0.000430 55 C 10.956794 9.474274 11.124080 -0.086050 32.949667 0.41156418E+03 0.95335702E+04 8.923190 6.759763 0.058489 1.993245 0.999660 28.704147 81.613734 0.635084 0.416348 -1.065431 -0.021345 -0.014955 -0.004666 0.026477 -0.010232 0.023221 0.003218 0.016416 -0.004575 -0.024829 -0.003742 0.028571 10.434636 12.274768 4.851331 -1.642906 9.976135 -4.088586 9.053005 0.000006 56 C 8.570424 9.440284 9.725757 -0.167553 35.598753 0.44926695E+03 0.10627133E+05 9.317516 7.014724 0.215159 2.034900 0.999815 29.661533 84.952665 0.630444 0.410722 -1.070103 0.022504 0.021906 -0.005116 0.031819 0.003398 0.022390 -0.013152 0.039691 -0.043464 -0.033071 -0.003881 0.036952 11.004014 12.310690 3.444466 0.045245 10.106666 -4.521783 10.594686 -0.000005 57 C 9.630507 10.208997 9.265006 -0.096236 33.079216 0.42434393E+03 0.99181015E+04 8.953846 6.878708 0.016270 1.974938 0.999583 29.175212 83.685221 0.626713 0.418145 -1.062883 -0.008790 -0.011398 0.024706 0.028593 -0.014685 0.005947 -0.018039 -0.014249 0.049357 -0.025202 -0.006210 0.031412 10.394994 14.093113 4.087751 0.165649 8.891608 -2.792436 8.200262 -0.000004 58 C 10.448560 3.563842 10.788339 0.605889 22.470334 0.24735409E+03 0.51045596E+04 7.452532 5.610263 -0.022043 2.058229 0.999557 21.971938 61.271593 0.621997 0.477176 -1.017699 0.024246 -0.027492 -0.046376 0.059114 0.086569 -0.003395 -0.044272 0.024059 -0.191211 -0.093804 -0.030930 0.124734 9.077450 6.690507 -3.157207 -1.522300 8.836209 3.911090 11.705634 0.000124 59 C 4.132788 9.977705 2.159097 0.606130 22.690608 0.25045409E+03 0.51820877E+04 7.510547 5.645413 -0.028946 2.055878 0.999453 21.998549 61.327020 0.620347 0.477194 -1.018193 -0.017316 0.009123 -0.052863 0.056370 0.056451 -0.072216 -0.008680 0.081724 -0.192184 -0.097879 -0.028775 0.126654 9.305894 6.606717 -1.972504 4.000727 7.110847 -1.561820 14.200118 0.000019 60 C 6.020024 8.253637 5.028963 0.186770 35.192291 0.38472626E+03 0.87648137E+04 9.466829 6.637298 -0.116135 1.981969 0.999492 25.828690 72.881182 0.626114 0.429400 -1.057012 0.016510 -0.014965 -0.000508 0.022289 -0.022768 -0.004267 -0.006430 -0.017563 0.036854 -0.031713 0.012125 0.019588 11.953995 10.587343 -6.661648 0.408499 13.353485 -0.920550 11.921156 0.000499 61 C 11.598965 9.167120 1.119730 0.608776 22.586386 0.25051485E+03 0.51895189E+04 7.502046 5.660038 -0.044552 2.049474 0.999613 22.068981 61.787603 0.616561 0.479553 -1.015790 0.037648 0.026169 -0.033014 0.056499 -0.027707 0.094805 0.007567 0.031509 0.178087 -0.094158 -0.030733 0.124891 9.050995 10.758107 3.054475 -4.620478 8.615439 -1.728882 7.779437 -0.000006 62 C 5.548826 8.611799 3.737791 -0.222357 40.350723 0.50820807E+03 0.12475887E+05 10.340945 7.614997 -0.196057 1.890897 0.999011 31.757252 94.583610 0.583105 0.427887 -1.052559 -0.010760 0.017813 0.008204 0.022369 0.011011 -0.016173 0.029523 0.001998 0.015004 -0.038768 0.007262 0.031506 12.484538 11.477822 -6.238162 3.556447 11.657700 -3.135072 14.318092 0.000511 63 C 4.707107 9.674310 3.544919 0.012416 39.890561 0.41966428E+03 0.96926625E+04 10.071621 6.747968 0.050418 2.021509 0.999156 26.744085 74.015839 0.651763 0.406888 -1.079975 0.017554 -0.009240 0.037826 0.042712 0.001255 -0.001935 0.004628 -0.018471 0.005445 -0.010668 -0.000065 0.010733 13.299515 9.861965 -4.538781 4.435879 9.893303 -1.584908 20.143276 0.000337 64 C 9.950552 9.101653 2.966302 -0.094365 32.923550 0.41100373E+03 0.95189707E+04 8.913652 6.751156 0.073427 1.996765 0.999685 28.794592 81.909627 0.635946 0.415855 -1.065565 -0.019393 -0.018735 -0.002248 0.027058 0.003231 0.009577 0.014127 -0.032757 -0.038087 -0.022892 -0.005811 0.028703 10.455513 12.231727 3.087209 -5.742212 8.501764 -0.365233 10.633048 -0.000766 65 C 4.655573 10.082764 5.868314 0.017224 38.560526 0.40511452E+03 0.92841617E+04 9.840252 6.629625 0.028695 2.015966 0.999289 26.588146 73.549998 0.656916 0.406847 -1.078872 0.016120 -0.027009 -0.029669 0.043239 -0.002863 0.000218 0.001661 0.001281 -0.017047 -0.006088 0.000246 0.005842 12.781082 8.641873 -5.199813 -1.239020 12.595211 4.157308 17.106162 -0.000569 66 C 5.508647 9.012145 6.093331 -0.232728 40.721128 0.51285600E+03 0.12606747E+05 10.372714 7.627558 -0.163558 1.898793 0.999248 31.811433 94.515564 0.585722 0.425409 -1.055086 -0.018214 0.013747 -0.008578 0.024379 0.011819 0.020041 -0.019617 0.015393 0.051913 -0.036515 0.003769 0.032747 12.546083 10.138921 -6.831984 -1.228271 15.289730 2.514151 12.209596 0.000729 67 C 8.497967 7.197013 3.318115 0.119180 33.235955 0.39157469E+03 0.89256680E+04 9.107102 6.651496 -0.077868 1.992349 0.999369 25.829765 71.988313 0.634198 0.423697 -1.064663 -0.024093 -0.010522 0.014552 0.030049 0.020522 -0.018198 -0.025082 0.027352 -0.018812 -0.033798 -0.010327 0.044125 11.280489 13.082335 2.486930 -7.057679 8.899603 -0.050033 11.859528 0.000150 68 C 10.520945 8.465810 1.896576 -0.020057 36.737481 0.41441082E+03 0.95466200E+04 9.570483 6.723831 0.014364 2.014166 0.999276 26.762266 74.107040 0.649911 0.409104 -1.077901 -0.026133 -0.017343 0.020254 0.037336 -0.006558 -0.005227 -0.005790 0.000591 -0.030434 -0.014737 0.003097 0.011640 12.112349 14.212396 5.149501 -6.681346 10.809746 -1.419846 11.314904 -0.000533 69 C 10.075473 7.230793 1.526904 -0.094069 32.973186 0.41247447E+03 0.95741455E+04 8.936979 6.784350 0.013453 1.975966 0.999677 28.998293 82.935525 0.630598 0.418457 -1.062507 -0.016490 0.003572 0.026096 0.031075 -0.017986 -0.012582 0.018020 -0.003614 0.040208 -0.025076 -0.009207 0.034284 10.291801 10.978787 3.790230 -4.428678 10.333949 -0.177358 9.562668 0.000787 70 C 7.054590 6.622526 6.527293 -0.165356 29.887690 0.40325154E+03 0.93296414E+04 8.404140 6.626793 0.032849 2.001434 0.999177 28.991923 83.433278 0.648269 0.408378 -1.066444 -0.045795 0.010320 -0.060913 0.076903 -0.023294 0.005172 -0.019279 -0.002244 0.075304 -0.037496 -0.000237 0.037732 10.067279 8.859196 1.387491 -1.249424 10.140860 -3.699566 11.201781 0.000035 71 C 2.571676 3.434271 8.393510 0.594404 23.285673 0.25770691E+03 0.53736398E+04 7.626340 5.723184 -0.045435 2.044203 0.999626 22.333158 62.626916 0.616287 0.476629 -1.017870 -0.049128 -0.024828 0.019762 0.058485 -0.041200 -0.004885 0.082740 -0.074908 0.156040 -0.090761 -0.030915 0.121675 9.321790 12.972804 4.119014 -1.536914 8.732464 -2.713851 6.260103 -0.000007 72 C 9.069655 6.596060 2.251961 -0.162571 34.203296 0.41695530E+03 0.96838251E+04 9.057230 6.746707 0.183076 2.026732 0.999775 29.295910 83.234193 0.644204 0.409379 -1.070611 0.023766 0.015930 -0.015686 0.032629 0.021575 -0.005330 0.006813 -0.035770 -0.049026 -0.026113 -0.010376 0.036489 10.655070 11.276010 2.083143 -5.719863 9.437131 0.689307 11.252069 0.000594 73 C 8.931159 8.463838 3.682429 -0.156464 34.536865 0.44953960E+03 0.10653960E+05 9.201431 7.062312 0.099657 1.994879 0.999679 29.922596 86.277822 0.621163 0.416061 -1.064775 0.018955 0.015896 -0.022865 0.033686 -0.009672 -0.009609 0.022078 -0.023360 0.034780 -0.021137 -0.013420 0.034558 10.786060 13.058866 3.457926 -5.711388 9.164312 -0.481267 10.135002 -0.000683 74 C 7.431188 6.464092 4.105677 -0.158478 29.752302 0.39559024E+03 0.91201498E+04 8.448981 6.596422 -0.138415 1.949651 0.998469 28.976019 83.585642 0.644091 0.412480 -1.062436 0.003266 0.065782 0.038678 0.076380 -0.029981 -0.012349 0.018438 -0.017901 0.062582 -0.041742 -0.001289 0.043030 10.225799 11.672827 0.066098 -4.844462 7.941152 -0.633877 11.063417 0.000031 75 C 5.880959 5.756353 6.986258 0.118233 32.623177 0.39973591E+03 0.91633071E+04 9.002705 6.742012 -0.052083 1.999872 0.999470 25.972699 72.707956 0.626599 0.426420 -1.062437 0.018299 0.019056 -0.004048 0.026727 0.027465 -0.022078 -0.010069 0.013249 -0.047779 -0.028524 -0.016835 0.045360 10.925978 11.585830 4.128901 -1.078602 10.653073 -5.255100 10.539031 0.000013 76 C 4.712896 5.705902 6.289775 -0.157387 34.244572 0.43709928E+03 0.10303989E+05 9.179606 6.984537 0.125758 2.008495 0.999675 29.752081 86.028072 0.620804 0.418530 -1.061418 -0.031077 -0.014813 0.014625 0.037404 -0.007936 0.007212 -0.014606 -0.002470 0.055430 -0.018017 -0.009497 0.027513 10.802089 12.888742 4.947150 -1.338881 10.337295 -4.161629 9.180231 -0.000007 77 C 3.749783 4.221401 7.909544 -0.021539 37.876477 0.42980960E+03 0.99813452E+04 9.745762 6.833822 0.025014 2.013161 0.999351 27.001656 74.808207 0.647308 0.407458 -1.080149 0.031388 0.019629 -0.007580 0.037788 0.002056 -0.001168 -0.011418 0.003305 -0.031186 -0.016802 0.005574 0.011229 12.475094 17.306370 6.617085 -1.805089 10.843457 -4.051738 9.275453 -0.000073 78 C 4.243685 10.411091 4.636075 -0.164167 35.984749 0.44519523E+03 0.10567483E+05 9.551553 7.110607 -0.118765 1.924286 0.999440 30.323330 88.649099 0.605886 0.425887 -1.054366 0.012975 -0.018645 -0.002475 0.022850 -0.000608 -0.000423 -0.006811 -0.000664 -0.138659 -0.046883 0.022573 0.024310 11.301269 7.132407 -2.726796 0.823588 8.625403 1.858738 18.145998 -0.000453 79 C 3.633125 4.950018 6.734452 -0.086056 32.950758 0.41157948E+03 0.95340296E+04 8.923410 6.759905 0.058459 1.993222 0.999660 28.704843 81.616621 0.635074 0.416350 -1.065428 0.021357 0.014952 0.004664 0.026485 -0.010236 0.023236 0.003215 0.016386 -0.004512 -0.024841 -0.003737 0.028578 10.434900 12.275092 4.851473 -1.642921 9.976390 -4.088685 9.053217 -0.000006 80 C 6.019495 4.984008 8.132775 -0.167564 35.599617 0.44928041E+03 0.10627540E+05 9.317666 7.014828 0.215113 2.034878 0.999815 29.662106 84.954891 0.630439 0.410722 -1.070103 -0.022507 -0.021898 0.005116 0.031816 0.003404 0.022391 -0.013154 0.039697 -0.043456 -0.033074 -0.003880 0.036954 11.004188 12.310883 3.444520 0.045308 10.106808 -4.521838 10.594875 -0.000001 81 C 4.959412 4.215295 8.593526 -0.096231 33.078179 0.42432882E+03 0.99176466E+04 8.953649 6.878578 0.016350 1.974978 0.999584 29.174488 83.682346 0.626720 0.418144 -1.062885 0.008782 0.011393 -0.024695 0.028579 -0.014663 0.005928 -0.018053 -0.014269 0.049332 -0.025188 -0.006220 0.031407 10.394750 14.092766 4.087688 0.165634 8.891432 -2.792348 8.200054 0.000003 82 C 4.141359 10.860450 7.070193 0.605897 22.470315 0.24735410E+03 0.51045623E+04 7.452532 5.610269 -0.022062 2.058224 0.999557 21.971956 61.271749 0.621995 0.477177 -1.017698 -0.024271 0.027516 0.046350 0.059115 0.086545 -0.003412 -0.044282 0.024024 -0.191321 -0.093806 -0.030927 0.124733 9.077423 6.690344 -3.156999 -1.522205 8.835969 3.911080 11.705957 -0.000155 83 N 7.681422 7.202830 12.625982 -0.072116 36.986081 0.41769990E+03 0.95441135E+04 9.342659 6.569602 -0.149477 2.008941 0.998196 25.022954 66.759117 0.691815 0.387476 -1.103778 0.013568 0.072495 -0.002419 0.073794 -0.101534 -0.032467 -0.009314 -0.056442 0.324985 -0.163207 0.048889 0.114318 11.998333 10.296376 -4.026712 -2.747504 11.628696 -2.633453 14.069926 -0.000289 84 N 6.908497 7.221462 5.232550 -0.072131 36.986628 0.41770586E+03 0.95442937E+04 9.342778 6.569670 -0.149499 2.008931 0.998196 25.023168 66.760067 0.691807 0.387479 -1.103775 -0.013568 -0.072497 0.002419 0.073795 -0.101533 -0.032466 -0.009315 -0.056439 0.324984 -0.163206 0.048888 0.114317 11.998503 10.296507 -4.026783 -2.747540 11.628885 -2.633495 14.070116 0.000330 85 O 2.905514 4.033304 16.615578 -0.530861 30.621460 0.47609812E+03 0.11127599E+05 7.792604 6.741354 0.342279 2.152310 0.999031 27.363712 71.445609 0.732103 0.357956 -1.137261 0.002916 0.020659 -0.000351 0.020867 0.021331 0.059943 -0.019438 -0.043375 0.032646 -0.079603 0.024548 0.055055 8.554297 8.390518 3.260544 -1.805504 10.514381 -1.915159 6.757992 -0.049839 86 O 2.216086 5.997317 17.426356 -0.545549 31.756849 0.49956965E+03 0.11793274E+05 7.947044 6.871142 0.351185 2.148801 0.998977 27.662022 72.100605 0.732107 0.354400 -1.142446 0.016805 -0.010680 -0.005135 0.020563 -0.034745 0.001569 0.016699 0.094350 0.085607 -0.075433 0.030155 0.045278 8.800708 10.958352 0.564844 -4.126442 6.583998 -0.143327 8.859773 0.060329 87 O 11.810614 11.874012 8.602455 -0.518125 30.694746 0.48422354E+03 0.11352091E+05 7.783520 6.791300 0.389444 2.170555 0.999129 27.222029 70.910375 0.731450 0.357183 -1.139218 0.009212 -0.020042 0.011378 0.024819 0.001987 -0.024833 0.005439 -0.102335 0.081289 -0.071100 0.030299 0.040801 8.562535 8.529947 2.416719 -1.245055 9.848243 -2.865058 7.309415 0.000019 88 O 13.141380 10.726466 9.998992 -0.548319 33.309702 0.51618021E+03 0.12289523E+05 8.233412 6.996389 0.301536 2.130042 0.998823 27.868304 73.027026 0.723427 0.355613 -1.141092 -0.020619 0.000469 -0.011088 0.023416 -0.016911 0.011976 0.058813 0.070609 -0.006676 -0.082754 0.039825 0.042929 9.378352 15.152395 2.514920 -0.138419 7.148277 -0.446190 5.834385 -0.000131 89 O 9.972468 3.832518 9.665038 -0.528581 32.439262 0.50555763E+03 0.11970286E+05 8.080754 6.940465 0.421923 2.179936 0.999199 27.308517 71.286444 0.723993 0.357304 -1.140112 0.017439 -0.000571 0.020112 0.026626 0.056789 0.005897 -0.005137 0.012548 0.091641 -0.072990 0.031043 0.041947 8.995606 6.447217 -1.141790 -0.045162 7.677866 2.675810 12.861735 0.000018 90 O 10.313909 5.360703 16.569146 -0.542085 31.750038 0.50003721E+03 0.11805822E+05 7.964856 6.884993 0.420499 2.174039 0.999061 27.549389 71.786777 0.729754 0.355497 -1.141684 -0.007145 -0.012763 -0.016441 0.022006 0.039005 -0.017566 0.037761 0.028143 0.034248 -0.068375 0.027462 0.040913 9.004453 6.723256 -0.355507 2.694495 6.405419 1.074646 13.884683 0.055627 91 O 13.941862 13.697333 15.838732 -0.512479 30.793940 0.45967835E+03 0.10644524E+05 7.835183 6.615839 0.355034 2.163011 0.999113 26.942890 69.904066 0.740776 0.357065 -1.138552 -0.014739 0.012343 -0.005961 0.020128 0.006006 -0.019065 -0.043648 0.038412 -0.130408 -0.071394 0.019331 0.052064 8.968333 7.589383 -2.399361 3.322956 8.456384 -2.934015 10.859231 -0.052260 92 O 0.663941 2.694689 11.054431 -0.521356 31.701175 0.47627001E+03 0.11111064E+05 7.963730 6.712538 0.370564 2.165883 0.999038 27.065951 70.157296 0.740035 0.354774 -1.142014 -0.008460 0.019014 0.002778 0.020996 0.008295 -0.018091 -0.008741 -0.002374 -0.184787 -0.065564 0.023015 0.042549 9.150650 8.558564 -3.917305 -1.861321 10.606940 3.191527 8.286445 -0.000156 93 O 11.684405 10.390988 1.242954 -0.530881 30.621963 0.47610135E+03 0.11127709E+05 7.792770 6.741423 0.342293 2.152316 0.999032 27.363391 71.445203 0.732091 0.357960 -1.137256 -0.002885 -0.020633 0.000331 0.020837 0.021345 0.059951 -0.019450 -0.043373 0.032650 -0.079620 0.024556 0.055064 8.554551 8.390818 3.260779 -1.805653 10.514677 -1.915323 6.758156 0.049788 94 O 12.373833 8.426975 0.432176 -0.545505 31.756252 0.49956447E+03 0.11793105E+05 7.946876 6.871071 0.351171 2.148799 0.998977 27.662207 72.100629 0.732118 0.354396 -1.142450 -0.016836 0.010660 0.005155 0.020583 -0.034754 0.001572 0.016710 0.094313 0.085587 -0.075424 0.030150 0.045274 8.800449 10.957936 0.564728 -4.126184 6.583904 -0.143243 8.859506 -0.060400 95 O 2.779305 2.550280 9.256077 -0.517948 30.689813 0.48411507E+03 0.11349045E+05 7.783357 6.791040 0.389272 2.170548 0.999130 27.216760 70.897789 0.731375 0.357236 -1.139163 -0.009393 0.020030 -0.011398 0.024887 0.002216 -0.024884 0.005400 -0.101916 0.080661 -0.070856 0.030255 0.040601 8.562464 8.529895 2.416961 -1.245193 9.848209 -2.865149 7.309289 -0.000130 96 O 1.448539 3.697826 7.859540 -0.548504 33.314645 0.51629244E+03 0.12292723E+05 8.233538 6.996661 0.301638 2.130027 0.998822 27.873510 73.039515 0.723497 0.355563 -1.141144 0.020703 -0.000291 0.010955 0.023425 -0.017169 0.012105 0.058986 0.070642 -0.006350 -0.083017 0.039867 0.043150 9.378337 15.152012 2.514709 -0.138389 7.148442 -0.446211 5.834556 0.000032 97 O 4.617451 10.591774 8.193494 -0.528400 32.434240 0.50544688E+03 0.11967152E+05 8.080578 6.940180 0.421810 2.179942 0.999200 27.303702 71.275152 0.723925 0.357353 -1.140060 -0.017563 0.000714 -0.020055 0.026668 0.056609 0.005759 -0.004899 0.012397 0.091700 -0.072774 0.031013 0.041761 8.995531 6.446954 -1.141752 -0.045269 7.677711 2.676022 12.861928 -0.000125 98 O 4.276010 9.063589 1.289386 -0.542058 31.749773 0.50003907E+03 0.11805865E+05 7.964747 6.884976 0.420475 2.174032 0.999061 27.549743 71.787458 0.729760 0.355494 -1.141688 0.007166 0.012758 0.016480 0.022039 0.038992 -0.017571 0.037764 0.028123 0.034203 -0.068364 0.027458 0.040906 9.004235 6.723145 -0.355513 2.694309 6.405399 1.074650 13.884160 -0.055692 99 O 0.648057 0.726959 2.019800 -0.512501 30.794404 0.45968005E+03 0.10644587E+05 7.835340 6.615890 0.355054 2.163018 0.999113 26.942578 69.903633 0.740766 0.357069 -1.138547 0.014720 -0.012334 0.005922 0.020097 0.006009 -0.019057 -0.043666 0.038435 -0.130391 -0.071407 0.019336 0.052071 8.968617 7.589601 -2.399473 3.323208 8.456534 -2.934225 10.859716 0.052191 100 O 3.293478 11.729603 6.804101 -0.521539 31.706223 0.47637920E+03 0.11114134E+05 7.963950 6.712869 0.370629 2.165857 0.999037 27.071062 70.169842 0.740097 0.354727 -1.142063 0.008453 -0.019061 -0.002989 0.021064 0.008352 -0.018023 -0.008971 -0.002234 -0.185539 -0.065807 0.023048 0.042759 9.150744 8.558712 -3.917165 -1.861187 10.606904 3.191371 8.286614 0.000035 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000812 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= 100965 The rms potential error without charges in kcal/mol is= 3.74697 The rms potential error with partial charges in kcal/mol is= 0.70056 The RRMSE value at monopole order= 0.18697 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.70881 The RRMSE value at monopole order with cloud penetration is= 0.18917 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.56890 The RRMSE value at dipole order= 0.15183 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.54957 The RRMSE value at dipole order with cloud penetration= 0.14667 ****************************************************** 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.