132 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.982500 0.000000 0.000000 }, { -0.962289 11.561221 0.000000 }, { 0.000000 0.000000 16.857800 }] Cd 8.471291 8.730340 12.574570 0.666239 Cd 7.040170 2.830881 4.145670 0.666239 Cd 1.548920 2.830881 4.283230 0.666239 Cd 2.980041 8.730340 12.712130 0.666239 H 2.691678 0.437014 2.634874 0.086758 H 1.948210 10.965818 0.601823 0.136651 H 0.365066 2.092581 15.939050 0.138363 H 0.316531 3.111125 1.134530 0.091049 H -0.094195 2.701857 7.186480 0.092711 H -0.347440 3.804798 9.187501 0.136904 H 2.756816 6.106637 8.181090 0.129929 H 2.904470 4.952827 6.215471 0.082866 H 1.837283 11.124207 11.063774 0.086758 H 2.580751 0.595403 9.030723 0.136651 H 4.163895 9.468640 7.510150 0.138364 H 4.212430 8.450096 9.563430 0.091049 H 4.623156 8.859364 15.615380 0.092711 H 4.876401 7.756423 0.758601 0.136904 H 1.772145 5.454584 16.609990 0.129929 H 1.624491 6.608394 14.644371 0.082866 H 7.328533 11.124207 14.222926 0.086758 H 8.072001 0.595403 16.255977 0.136651 H 9.655145 9.468640 0.918750 0.138364 H 9.703680 8.450096 15.723270 0.091049 H 10.114406 8.859364 9.671320 0.092711 H -0.614849 7.756423 7.670299 0.136904 H 7.263395 5.454584 8.676710 0.129929 H 7.115741 6.608394 10.642329 0.082866 H 8.182928 0.437014 5.794026 0.086758 H 7.439460 10.965818 7.827077 0.136651 H 5.856316 2.092581 9.347650 0.138364 H 5.807781 3.111125 7.294370 0.091049 H 5.397055 2.701857 1.242420 0.092711 H 5.143810 3.804798 16.099199 0.136904 H 8.248066 6.106637 0.247810 0.129929 H 8.395720 4.952827 2.213429 0.082866 C 2.241603 0.790788 1.901560 0.091262 C 2.360905 0.149140 0.690158 -0.163786 C 1.653234 0.628930 16.466193 0.063197 C 0.865894 1.749213 16.643369 -0.181983 C 0.836914 2.348084 1.026303 0.089812 C 0.766848 11.462951 15.200341 0.288759 C 0.170566 10.749623 13.258828 0.352720 C 0.483281 3.403623 7.388774 0.091086 C 0.320802 4.062613 8.594781 -0.179622 C 1.163219 5.104279 8.903953 0.063923 C 2.153639 5.423369 7.997340 -0.160139 C 2.238697 4.718134 6.820666 0.092108 C 1.056723 5.882349 10.136764 0.285217 C 0.237633 6.618799 11.985559 0.358849 C 2.287358 10.770433 10.330460 0.091262 C 2.168056 11.412081 9.119058 -0.163786 C 2.875727 10.932291 8.037293 0.063197 C 3.663067 9.812008 8.214469 -0.181983 C 3.692047 9.213137 9.455203 0.089812 C 3.762113 0.098270 6.771441 0.288758 C 4.358395 0.811598 4.829928 0.352720 C 4.045680 8.157598 15.817674 0.091086 C 4.208159 7.498608 0.165881 -0.179622 C 3.365742 6.456942 0.475053 0.063923 C 2.375322 6.137852 16.426240 -0.160139 C 2.290264 6.843087 15.249566 0.092108 C 3.472238 5.678872 1.707864 0.285217 C 4.291328 4.942422 3.556659 0.358849 C 7.778608 10.770433 14.956240 0.091262 C 7.659306 11.412081 16.167642 -0.163786 C 8.366977 10.932291 0.391607 0.063197 C 9.154317 9.812008 0.214431 -0.181983 C 9.183297 9.213137 15.831497 0.089812 C 9.253363 0.098270 1.657459 0.288759 C 9.849645 0.811598 3.598972 0.352720 C 9.536930 8.157598 9.469026 0.091086 C 9.699409 7.498608 8.263019 -0.179622 C 8.856992 6.456942 7.953847 0.063923 C 7.866572 6.137852 8.860460 -0.160139 C 7.781514 6.843087 10.037134 0.092108 C 8.963488 5.678872 6.721036 0.285217 C 9.782578 4.942422 4.872241 0.358849 C 7.732853 0.790788 6.527340 0.091262 C 7.852155 0.149140 7.738742 -0.163786 C 7.144484 0.628930 8.820507 0.063197 C 6.357144 1.749213 8.643331 -0.181983 C 6.328164 2.348084 7.402597 0.089812 C 6.258098 11.462951 10.086359 0.288759 C 5.661816 10.749623 12.027872 0.352720 C 5.974531 3.403623 1.040126 0.091086 C 5.812052 4.062613 16.691919 -0.179622 C 6.654469 5.104279 16.382747 0.063923 C 7.644889 5.423369 0.431560 -0.160139 C 7.729947 4.718134 1.608234 0.092108 C 6.547973 5.882349 15.149936 0.285217 C 5.728883 6.618799 13.301141 0.358849 S -0.789597 10.623837 11.863677 -0.449312 S 10.136279 6.711058 13.289678 -0.468646 S 5.318558 0.937384 3.434777 -0.449312 S 5.375182 4.850163 4.860778 -0.468646 S 10.809808 0.937384 4.994123 -0.449312 S -0.116068 4.850163 3.568122 -0.468646 S 4.701653 10.623837 13.423023 -0.449312 S 4.645029 6.711058 11.997022 -0.468646 N 1.514010 1.892572 2.078735 -0.205954 N 1.642090 10.579673 14.876166 -0.237012 N 1.263054 10.119537 13.607953 -0.247894 N 1.425282 3.723869 6.501042 -0.201539 N 1.876314 6.776032 10.541351 -0.225932 N 1.358833 7.253510 11.750055 -0.253674 N 3.014951 9.668649 10.507635 -0.205954 N 2.886871 0.981548 6.447266 -0.237012 N 3.265907 1.441684 5.179053 -0.247894 N 3.103679 7.837352 14.929942 -0.201539 N 2.652647 4.785189 2.112451 -0.225932 N 3.170128 4.307711 3.321155 -0.253674 N 8.506201 9.668649 14.779065 -0.205954 N 8.378121 0.981548 1.981634 -0.237012 N 8.757157 1.441684 3.249847 -0.247894 N 8.594929 7.837352 10.356758 -0.201539 N 8.143897 4.785189 6.316449 -0.225932 N 8.661378 4.307711 5.107745 -0.253674 N 7.005260 1.892572 6.350165 -0.205954 N 7.133340 10.579673 10.410534 -0.237012 N 6.754304 10.119537 11.678747 -0.247894 N 6.916532 3.723869 1.927858 -0.201539 N 7.367564 6.776032 14.745349 -0.225932 N 6.850083 7.253510 13.536645 -0.253674 O 0.780202 0.090987 14.246190 -0.180869 O 0.001322 5.711937 10.970719 -0.182042 O 3.748759 11.470234 5.817290 -0.180869 O 4.527639 5.849284 2.541819 -0.182042 O 9.240009 11.470234 2.611610 -0.180869 O 10.018889 5.849284 5.887081 -0.182042 O 6.271452 0.090987 11.040510 -0.180869 O 5.492572 5.711937 14.315981 -0.182042 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 Cd 8.471291 8.730340 12.574570 0.666239 179.555916 0.45947402E+04 0.17893754E+06 26.095755 22.689761 1.064443 1.978388 0.997375 87.549842 245.585902 0.374313 0.420175 -1.155754 -0.036538 -0.005938 0.000466 0.037020 0.001229 0.007572 -0.078444 -0.050056 -0.090396 -0.081651 -0.009368 0.091020 30.086128 30.686234 -0.417506 -0.984971 26.866292 3.032327 32.705858 0.000007 2 Cd 7.040170 2.830881 4.145670 0.666239 179.555913 0.45947401E+04 0.17893754E+06 26.095756 22.689761 1.064443 1.978388 0.997375 87.549842 245.585905 0.374313 0.420175 -1.155754 0.036538 0.005938 0.000466 0.037020 0.001229 -0.007572 0.078444 -0.050057 -0.090395 -0.081651 -0.009368 0.091020 30.086128 30.686233 -0.417505 0.984971 26.866293 -3.032327 32.705860 0.000007 3 Cd 1.548920 2.830881 4.283230 0.666239 179.555911 0.45947400E+04 0.17893753E+06 26.095755 22.689760 1.064443 1.978388 0.997375 87.549841 245.585899 0.374313 0.420175 -1.155754 0.036538 0.005938 -0.000466 0.037020 0.001229 0.007571 -0.078444 -0.050057 -0.090396 -0.081651 -0.009368 0.091020 30.086128 30.686233 -0.417506 -0.984971 26.866292 3.032327 32.705859 0.000007 4 Cd 2.980041 8.730340 12.712130 0.666239 179.555912 0.45947401E+04 0.17893753E+06 26.095755 22.689760 1.064443 1.978388 0.997375 87.549839 245.585892 0.374313 0.420175 -1.155754 -0.036538 -0.005938 -0.000466 0.037020 0.001229 -0.007571 0.078444 -0.050057 -0.090395 -0.081651 -0.009369 0.091020 30.086128 30.686233 -0.417506 0.984971 26.866293 -3.032327 32.705858 0.000007 5 H 2.691678 0.437014 2.634874 0.086758 1.395642 0.10326992E+02 0.10881381E+03 2.111340 1.911608 -1.328011 2.237806 0.992968 3.988101 11.830758 0.438067 1.326952 -0.697698 0.020689 -0.024567 0.035137 0.047605 -0.013689 0.006186 -0.004853 -0.029633 0.014150 -0.023127 0.002383 0.020744 2.213316 2.064478 -0.190171 0.700075 1.733986 -0.248562 2.841483 -0.000000 6 H 1.948210 10.965818 0.601823 0.136651 1.012128 0.73630789E+01 0.70710731E+02 1.659387 1.585550 -0.958509 2.441693 0.998543 3.312837 9.134604 0.498137 1.280358 -0.709748 0.024124 -0.029206 -0.001028 0.037894 -0.010737 0.004713 -0.004594 -0.006751 -0.005069 -0.010577 -0.004105 0.014681 1.674605 1.638244 -0.405596 -0.051097 1.909656 0.182302 1.475915 -0.000001 7 H 0.365066 2.092581 15.939050 0.138363 1.011073 0.74800136E+01 0.71586824E+02 1.620529 1.570533 -0.851366 2.493152 0.999443 3.157686 8.484750 0.517550 1.236581 -0.721253 -0.020898 0.015922 -0.028705 0.038913 -0.013591 0.005823 -0.001549 -0.002424 0.012978 -0.016343 0.002155 0.014188 1.611000 1.532031 -0.134120 0.270283 1.523039 -0.122161 1.777931 -0.000001 8 H 0.316531 3.111125 1.134530 0.091049 1.179710 0.86162026E+01 0.86701597E+02 1.883279 1.743582 -1.197466 2.305551 0.995201 3.761062 10.875890 0.460039 1.323123 -0.698741 -0.027374 0.037995 0.001192 0.046844 -0.014912 0.010894 -0.003612 -0.009982 0.010550 -0.019679 -0.000050 0.019729 1.957199 1.902942 -0.503511 -0.135661 2.380560 0.235853 1.588095 -0.000000 9 H -0.094195 2.701857 7.186480 0.092711 1.125591 0.81310207E+01 0.80747993E+02 1.834696 1.701097 -1.032707 2.381471 0.996909 3.717759 10.725789 0.462141 1.334580 -0.696325 -0.028574 -0.034483 -0.003972 0.044959 0.009296 -0.012638 -0.001080 0.000036 -0.013077 -0.015646 -0.001005 0.016651 1.906851 1.938819 0.531461 0.194648 2.174616 0.306146 1.607117 -0.000000 10 H -0.347440 3.804798 9.187501 0.136904 1.040347 0.77883576E+01 0.75592715E+02 1.678617 1.623739 -0.850838 2.493549 0.999407 3.238088 8.876066 0.497112 1.269457 -0.713709 -0.027209 -0.012631 0.024837 0.038945 0.013859 -0.007864 0.001517 0.005325 0.001970 -0.016747 0.001073 0.015673 1.673156 1.777261 0.164241 -0.329202 1.522561 -0.057855 1.719644 -0.000001 11 H 2.756816 6.106637 8.181090 0.129929 1.000292 0.71488051E+01 0.68288679E+02 1.656717 1.568707 -0.994897 2.419314 0.998256 3.360056 9.302662 0.496717 1.290867 -0.706840 0.027411 0.026211 0.006124 0.038417 0.012631 -0.005144 -0.000337 0.009621 -0.011428 -0.012486 -0.003916 0.016402 1.683870 1.703029 0.406798 0.090086 1.877921 0.251916 1.470660 -0.000002 12 H 2.904470 4.952827 6.215471 0.082866 1.276611 0.92096732E+01 0.94335957E+02 1.976869 1.793601 -1.411826 2.191450 0.992624 4.011053 11.745552 0.456493 1.309901 -0.699708 0.027792 0.015206 -0.028150 0.042380 0.012757 -0.003408 0.001996 -0.018683 0.016206 -0.019146 0.006027 0.013119 2.069452 2.288051 0.145074 -0.738297 1.588759 -0.076874 2.331545 -0.000001 13 H 1.837283 11.124207 11.063774 0.086758 1.395642 0.10326992E+02 0.10881381E+03 2.111340 1.911608 -1.328012 2.237806 0.992968 3.988101 11.830758 0.438067 1.326952 -0.697698 -0.020689 0.024567 0.035137 0.047605 -0.013689 -0.006186 0.004853 -0.029633 0.014150 -0.023127 0.002383 0.020744 2.213316 2.064478 -0.190171 -0.700075 1.733986 0.248562 2.841483 -0.000000 14 H 2.580751 0.595403 9.030723 0.136651 1.012128 0.73630747E+01 0.70710682E+02 1.659386 1.585550 -0.958509 2.441693 0.998543 3.312836 9.134602 0.498137 1.280359 -0.709748 -0.024124 0.029206 -0.001028 0.037894 -0.010737 -0.004713 0.004594 -0.006751 -0.005068 -0.010577 -0.004105 0.014681 1.674605 1.638244 -0.405596 0.051097 1.909656 -0.182302 1.475915 -0.000001 15 H 4.163895 9.468640 7.510150 0.138364 1.011073 0.74800122E+01 0.71586805E+02 1.620528 1.570532 -0.851366 2.493152 0.999443 3.157686 8.484749 0.517551 1.236581 -0.721253 0.020898 -0.015922 -0.028705 0.038913 -0.013591 -0.005823 0.001549 -0.002424 0.012978 -0.016343 0.002155 0.014188 1.611000 1.532031 -0.134120 -0.270283 1.523038 0.122161 1.777930 -0.000001 16 H 4.212430 8.450096 9.563430 0.091049 1.179709 0.86161979E+01 0.86701535E+02 1.883278 1.743581 -1.197465 2.305552 0.995201 3.761061 10.875885 0.460039 1.323123 -0.698741 0.027374 -0.037995 0.001192 0.046844 -0.014912 -0.010894 0.003612 -0.009982 0.010550 -0.019679 -0.000050 0.019729 1.957198 1.902941 -0.503511 0.135661 2.380559 -0.235853 1.588094 -0.000000 17 H 4.623156 8.859364 15.615380 0.092711 1.125590 0.81310169E+01 0.80747945E+02 1.834695 1.701097 -1.032706 2.381472 0.996909 3.717758 10.725785 0.462142 1.334580 -0.696325 0.028574 0.034483 -0.003972 0.044959 0.009296 0.012638 0.001080 0.000036 -0.013077 -0.015646 -0.001005 0.016651 1.906850 1.938819 0.531460 -0.194648 2.174615 -0.306146 1.607116 -0.000000 18 H 4.876401 7.756423 0.758601 0.136904 1.040347 0.77883629E+01 0.75592780E+02 1.678617 1.623740 -0.850838 2.493549 0.999407 3.238089 8.876070 0.497112 1.269457 -0.713709 0.027209 0.012631 0.024837 0.038945 0.013859 0.007864 -0.001517 0.005325 0.001970 -0.016747 0.001073 0.015673 1.673156 1.777262 0.164241 0.329202 1.522562 0.057855 1.719645 -0.000001 19 H 1.772145 5.454584 16.609990 0.129929 1.000291 0.71488003E+01 0.68288626E+02 1.656717 1.568707 -0.994896 2.419314 0.998256 3.360055 9.302661 0.496717 1.290868 -0.706840 -0.027411 -0.026211 0.006124 0.038417 0.012631 0.005144 0.000337 0.009621 -0.011428 -0.012486 -0.003916 0.016402 1.683870 1.703029 0.406798 -0.090086 1.877921 -0.251916 1.470660 -0.000002 20 H 1.624491 6.608394 14.644371 0.082866 1.276612 0.92096828E+01 0.94336076E+02 1.976870 1.793601 -1.411826 2.191450 0.992624 4.011055 11.745558 0.456493 1.309901 -0.699708 -0.027792 -0.015206 -0.028150 0.042380 0.012757 0.003408 -0.001996 -0.018683 0.016206 -0.019146 0.006027 0.013119 2.069453 2.288052 0.145074 0.738297 1.588760 0.076874 2.331546 -0.000001 21 H 7.328533 11.124207 14.222926 0.086758 1.395642 0.10326992E+02 0.10881380E+03 2.111340 1.911608 -1.328011 2.237806 0.992968 3.988101 11.830756 0.438067 1.326951 -0.697699 -0.020689 0.024567 -0.035137 0.047605 -0.013689 0.006186 -0.004853 -0.029633 0.014150 -0.023127 0.002383 0.020744 2.213315 2.064478 -0.190171 0.700075 1.733986 -0.248561 2.841482 -0.000000 22 H 8.072001 0.595403 16.255977 0.136651 1.012128 0.73630799E+01 0.70710744E+02 1.659387 1.585550 -0.958509 2.441693 0.998543 3.312837 9.134605 0.498137 1.280359 -0.709748 -0.024124 0.029206 0.001028 0.037894 -0.010737 0.004713 -0.004594 -0.006751 -0.005068 -0.010577 -0.004105 0.014681 1.674605 1.638244 -0.405596 -0.051097 1.909656 0.182302 1.475915 -0.000001 23 H 9.655145 9.468640 0.918750 0.138364 1.011073 0.74800122E+01 0.71586805E+02 1.620528 1.570532 -0.851366 2.493152 0.999443 3.157686 8.484749 0.517551 1.236581 -0.721253 0.020898 -0.015922 0.028705 0.038913 -0.013591 0.005823 -0.001549 -0.002424 0.012978 -0.016343 0.002155 0.014188 1.611000 1.532031 -0.134120 0.270283 1.523038 -0.122161 1.777930 -0.000001 24 H 9.703680 8.450096 15.723270 0.091049 1.179710 0.86162026E+01 0.86701597E+02 1.883279 1.743582 -1.197466 2.305551 0.995201 3.761062 10.875890 0.460039 1.323123 -0.698741 0.027374 -0.037995 -0.001192 0.046844 -0.014912 0.010894 -0.003612 -0.009982 0.010550 -0.019679 -0.000050 0.019729 1.957199 1.902942 -0.503511 -0.135661 2.380560 0.235853 1.588095 -0.000000 25 H 10.114406 8.859364 9.671320 0.092711 1.125591 0.81310220E+01 0.80748009E+02 1.834696 1.701097 -1.032707 2.381471 0.996909 3.717759 10.725789 0.462141 1.334580 -0.696325 0.028574 0.034483 0.003972 0.044959 0.009296 -0.012638 -0.001080 0.000036 -0.013077 -0.015646 -0.001005 0.016651 1.906851 1.938819 0.531461 0.194648 2.174616 0.306146 1.607117 -0.000000 26 H -0.614849 7.756423 7.670299 0.136904 1.040347 0.77883589E+01 0.75592730E+02 1.678617 1.623739 -0.850838 2.493549 0.999407 3.238088 8.876066 0.497112 1.269457 -0.713709 0.027209 0.012631 -0.024837 0.038945 0.013859 -0.007864 0.001517 0.005325 0.001970 -0.016747 0.001073 0.015673 1.673156 1.777261 0.164241 -0.329202 1.522561 -0.057855 1.719644 -0.000001 27 H 7.263395 5.454584 8.676710 0.129929 1.000291 0.71488007E+01 0.68288629E+02 1.656717 1.568707 -0.994896 2.419314 0.998256 3.360055 9.302660 0.496717 1.290867 -0.706840 -0.027411 -0.026211 -0.006124 0.038417 0.012631 -0.005144 -0.000337 0.009621 -0.011428 -0.012486 -0.003916 0.016402 1.683870 1.703029 0.406798 0.090086 1.877921 0.251916 1.470660 -0.000002 28 H 7.115741 6.608394 10.642329 0.082866 1.276612 0.92096781E+01 0.94336013E+02 1.976869 1.793601 -1.411826 2.191451 0.992624 4.011054 11.745553 0.456494 1.309900 -0.699708 -0.027792 -0.015206 0.028150 0.042380 0.012757 -0.003408 0.001996 -0.018683 0.016206 -0.019146 0.006027 0.013119 2.069452 2.288051 0.145074 -0.738297 1.588759 -0.076874 2.331545 -0.000001 29 H 8.182928 0.437014 5.794026 0.086758 1.395642 0.10326987E+02 0.10881374E+03 2.111339 1.911607 -1.328011 2.237806 0.992968 3.988100 11.830753 0.438067 1.326951 -0.697699 0.020689 -0.024567 -0.035137 0.047605 -0.013689 -0.006186 0.004853 -0.029633 0.014150 -0.023127 0.002383 0.020744 2.213315 2.064477 -0.190171 -0.700075 1.733986 0.248561 2.841482 -0.000000 30 H 7.439460 10.965818 7.827077 0.136651 1.012128 0.73630749E+01 0.70710683E+02 1.659386 1.585549 -0.958509 2.441693 0.998543 3.312836 9.134601 0.498137 1.280358 -0.709748 0.024124 -0.029206 0.001028 0.037894 -0.010737 -0.004713 0.004594 -0.006751 -0.005069 -0.010577 -0.004105 0.014681 1.674605 1.638244 -0.405596 0.051097 1.909655 -0.182302 1.475915 -0.000001 31 H 5.856316 2.092581 9.347650 0.138364 1.011073 0.74800173E+01 0.71586865E+02 1.620528 1.570532 -0.851366 2.493152 0.999443 3.157687 8.484752 0.517551 1.236581 -0.721253 -0.020898 0.015922 0.028705 0.038913 -0.013591 -0.005823 0.001549 -0.002424 0.012978 -0.016343 0.002155 0.014188 1.611000 1.532031 -0.134120 -0.270283 1.523039 0.122161 1.777931 -0.000001 32 H 5.807781 3.111125 7.294370 0.091049 1.179710 0.86162037E+01 0.86701607E+02 1.883279 1.743582 -1.197466 2.305552 0.995201 3.761062 10.875888 0.460039 1.323122 -0.698741 -0.027374 0.037995 -0.001192 0.046844 -0.014912 -0.010894 0.003612 -0.009982 0.010550 -0.019679 -0.000050 0.019729 1.957199 1.902941 -0.503511 0.135661 2.380560 -0.235853 1.588094 -0.000000 33 H 5.397055 2.701857 1.242420 0.092711 1.125590 0.81310169E+01 0.80747950E+02 1.834696 1.701097 -1.032707 2.381471 0.996909 3.717758 10.725787 0.462141 1.334580 -0.696325 -0.028574 -0.034483 0.003972 0.044959 0.009296 0.012638 0.001080 0.000036 -0.013078 -0.015646 -0.001005 0.016651 1.906850 1.938819 0.531461 -0.194648 2.174616 -0.306146 1.607116 -0.000000 34 H 5.143810 3.804798 16.099199 0.136904 1.040346 0.77883523E+01 0.75592650E+02 1.678616 1.623738 -0.850837 2.493550 0.999407 3.238087 8.876062 0.497112 1.269457 -0.713709 -0.027209 -0.012631 -0.024837 0.038945 0.013859 0.007864 -0.001517 0.005325 0.001970 -0.016747 0.001073 0.015673 1.673155 1.777260 0.164241 0.329202 1.522561 0.057854 1.719644 -0.000001 35 H 8.248066 6.106637 0.247810 0.129929 1.000291 0.71488003E+01 0.68288626E+02 1.656717 1.568707 -0.994896 2.419314 0.998256 3.360055 9.302661 0.496717 1.290868 -0.706840 0.027411 0.026211 -0.006124 0.038417 0.012631 0.005144 0.000337 0.009621 -0.011428 -0.012486 -0.003916 0.016402 1.683870 1.703029 0.406798 -0.090086 1.877921 -0.251916 1.470660 -0.000002 36 H 8.395720 4.952827 2.213429 0.082866 1.276612 0.92096827E+01 0.94336076E+02 1.976870 1.793601 -1.411826 2.191450 0.992624 4.011055 11.745558 0.456493 1.309901 -0.699708 0.027792 0.015206 0.028150 0.042380 0.012757 0.003408 -0.001996 -0.018683 0.016206 -0.019146 0.006027 0.013119 2.069453 2.288052 0.145074 0.738297 1.588760 0.076874 2.331546 -0.000001 37 C 2.241603 0.790788 1.901560 0.091262 26.762156 0.34272718E+03 0.76733688E+04 8.020178 6.321600 -0.164300 1.958250 0.999038 26.985063 78.376152 0.625650 0.437257 -1.040192 -0.025610 0.030873 -0.013510 0.042327 0.015443 -0.001988 -0.031396 -0.013315 -0.061474 -0.039207 -0.001241 0.040448 9.003875 6.702420 -1.822431 1.428977 8.095417 2.395242 12.213788 0.000003 38 C 2.360905 0.149140 0.690158 -0.163786 32.050098 0.43706853E+03 0.10321958E+05 8.902151 7.065104 -0.012640 1.978284 0.998805 29.468637 85.797185 0.605584 0.428271 -1.053400 0.004509 0.009000 -0.003031 0.010513 0.002478 -0.009674 -0.022895 -0.006941 -0.084730 -0.039020 0.009903 0.029117 10.018181 6.839185 -1.564761 1.296637 8.724306 3.804885 14.491052 0.000000 39 C 1.653234 0.628930 16.466193 0.063197 36.136954 0.40804703E+03 0.94042845E+04 9.608891 6.766936 -0.096242 1.980510 0.999346 26.548974 74.578673 0.631517 0.420829 -1.065698 0.004170 0.017913 0.021777 0.028505 0.000309 0.002239 -0.004407 0.023317 -0.011501 -0.012162 -0.001700 0.013862 12.184070 6.969829 -2.156916 0.052032 11.951491 7.123409 17.630890 0.000002 40 C 0.865894 1.749213 16.643369 -0.181983 31.137119 0.43396440E+03 0.10202068E+05 8.617031 6.965876 0.175391 2.033039 0.999505 29.423318 84.699462 0.621360 0.419304 -1.061929 0.007360 -0.004930 0.005503 0.010429 -0.007574 0.009369 -0.021719 0.015895 -0.009400 -0.026558 0.000692 0.025866 9.683957 6.577015 -2.186997 -0.107311 10.571806 4.180780 11.903051 -0.000001 41 C 0.836914 2.348084 1.026303 0.089812 25.832625 0.34539369E+03 0.77279063E+04 7.788879 6.335125 -0.066747 1.991872 0.999281 26.697740 76.858840 0.628248 0.435740 -1.043813 0.026398 -0.027821 0.019070 0.042831 -0.000892 -0.010150 -0.021929 0.036653 -0.095864 -0.044727 0.008725 0.036002 8.632537 6.440300 -1.822912 0.606730 8.945977 2.613782 10.511336 0.000003 42 C 0.766848 11.462951 15.200341 0.288759 33.460598 0.33163076E+03 0.73188055E+04 9.492496 6.308742 -0.075256 2.005090 0.999394 24.724338 69.872983 0.616678 0.450051 -1.039109 -0.041177 0.018156 -0.047224 0.065233 0.018986 0.019807 -0.024335 -0.015040 0.052864 -0.044199 0.009091 0.035108 12.641137 7.358441 -1.711460 -0.632516 11.325125 8.937408 19.239845 0.000001 43 C 0.170566 10.749623 13.258828 0.352720 29.516771 0.38296000E+03 0.88252521E+04 8.823119 6.931033 -0.351129 1.898707 0.999401 26.428303 78.159539 0.565013 0.470407 -1.020222 -0.007789 0.035636 0.027979 0.045972 0.032840 -0.042716 -0.005940 -0.057563 0.004288 -0.065724 0.009869 0.055854 10.284698 9.948409 -0.618031 2.889301 7.102683 3.259136 13.803003 0.000001 44 C 0.483281 3.403623 7.388774 0.091086 26.262409 0.34778118E+03 0.78008206E+04 7.928602 6.398692 -0.122174 1.978889 0.998450 26.679135 77.097679 0.618535 0.441476 -1.039594 0.033381 0.020067 -0.012969 0.041051 -0.000551 0.016736 -0.025292 0.006407 -0.085989 -0.044534 0.014583 0.029951 8.834129 7.813251 1.628347 -1.206100 8.477132 3.206755 10.212003 0.000003 45 C 0.320802 4.062613 8.594781 -0.179622 31.411344 0.43492068E+03 0.10241457E+05 8.686427 6.982404 0.133537 2.019741 0.999345 29.525271 85.369922 0.618761 0.420369 -1.060087 0.009453 -0.000501 -0.002650 0.009830 0.008165 -0.005581 -0.021240 0.019480 -0.015586 -0.027543 0.004018 0.023524 9.777709 7.487859 1.921540 -0.469621 10.214960 4.629331 11.630307 0.000001 46 C 1.163219 5.104279 8.903953 0.063923 36.613504 0.40735040E+03 0.93904475E+04 9.704153 6.777528 -0.114157 1.975874 0.999393 26.574390 74.820851 0.628322 0.422869 -1.063704 0.005531 -0.018581 -0.019618 0.027581 -0.000090 0.001830 -0.010004 0.013442 0.004794 -0.013997 0.005104 0.008892 12.272885 8.074497 1.344943 -1.415801 12.047151 7.717470 16.697008 0.000002 47 C 2.153639 5.423369 7.997340 -0.160139 32.601865 0.43285082E+03 0.10187193E+05 8.958628 7.000127 0.092543 2.010817 0.999396 29.307257 84.896821 0.613034 0.424527 -1.056794 -0.001537 -0.004252 0.004057 0.006074 0.006808 0.012358 -0.018117 0.000590 -0.059328 -0.033007 0.014605 0.018402 10.137184 8.199454 0.981660 -2.428858 8.974106 4.525836 13.237991 0.000000 48 C 2.238697 4.718134 6.820666 0.092108 26.957419 0.33664363E+03 0.75026453E+04 8.088038 6.301259 -0.123336 1.980427 0.998246 26.654466 77.210040 0.621365 0.442299 -1.037332 -0.031874 -0.028165 0.005901 0.042942 -0.015386 0.008428 -0.034299 -0.008616 -0.045235 -0.038539 -0.004380 0.042919 9.107464 8.089198 1.413189 -2.135288 8.072399 3.280342 11.160795 0.000002 49 C 1.056723 5.882349 10.136764 0.285217 33.119344 0.32965812E+03 0.72679602E+04 9.413814 6.285672 -0.043224 2.013473 0.999426 24.772870 70.086153 0.618139 0.449439 -1.038957 -0.042742 -0.021156 0.045946 0.066223 -0.013895 -0.021583 -0.022580 0.001398 0.042780 -0.039270 0.006783 0.032487 12.402273 7.431627 0.638270 -0.942877 11.638508 8.920656 18.136685 0.000001 50 C 0.237633 6.618799 11.985559 0.358849 29.817548 0.38127649E+03 0.87846980E+04 8.910795 6.936173 -0.359849 1.897053 0.999362 26.420130 78.357920 0.561808 0.473185 -1.017803 -0.001882 -0.040689 -0.027581 0.049191 -0.032853 0.040759 -0.008319 -0.062263 0.011583 -0.065399 0.008566 0.056833 10.428897 10.986690 0.338537 -3.740605 7.192163 3.135472 13.107839 0.000001 51 C 2.287358 10.770433 10.330460 0.091262 26.762156 0.34272718E+03 0.76733688E+04 8.020178 6.321600 -0.164300 1.958250 0.999038 26.985063 78.376150 0.625651 0.437257 -1.040192 0.025610 -0.030873 -0.013510 0.042327 0.015443 0.001988 0.031396 -0.013315 -0.061474 -0.039207 -0.001241 0.040448 9.003875 6.702419 -1.822431 -1.428977 8.095417 -2.395242 12.213788 0.000003 52 C 2.168056 11.412081 9.119058 -0.163786 32.050100 0.43706857E+03 0.10321959E+05 8.902151 7.065104 -0.012640 1.978284 0.998805 29.468638 85.797186 0.605584 0.428271 -1.053400 -0.004509 -0.009000 -0.003031 0.010513 0.002478 0.009674 0.022895 -0.006941 -0.084730 -0.039020 0.009903 0.029117 10.018181 6.839185 -1.564761 -1.296637 8.724306 -3.804885 14.491052 0.000000 53 C 2.875727 10.932291 8.037293 0.063197 36.136956 0.40804706E+03 0.94042853E+04 9.608892 6.766936 -0.096242 1.980510 0.999346 26.548975 74.578676 0.631517 0.420829 -1.065698 -0.004170 -0.017913 0.021777 0.028505 0.000309 -0.002239 0.004407 0.023318 -0.011501 -0.012162 -0.001700 0.013862 12.184070 6.969829 -2.156916 -0.052032 11.951491 -7.123409 17.630890 0.000002 54 C 3.663067 9.812008 8.214469 -0.181983 31.137117 0.43396436E+03 0.10202067E+05 8.617032 6.965876 0.175391 2.033039 0.999505 29.423316 84.699457 0.621360 0.419304 -1.061929 -0.007360 0.004930 0.005503 0.010429 -0.007574 -0.009369 0.021719 0.015895 -0.009400 -0.026558 0.000692 0.025866 9.683957 6.577015 -2.186997 0.107311 10.571806 -4.180780 11.903051 -0.000001 55 C 3.692047 9.213137 9.455203 0.089812 25.832625 0.34539371E+03 0.77279068E+04 7.788879 6.335125 -0.066747 1.991872 0.999281 26.697740 76.858839 0.628248 0.435740 -1.043813 -0.026398 0.027821 0.019070 0.042831 -0.000892 0.010150 0.021929 0.036653 -0.095864 -0.044727 0.008725 0.036002 8.632538 6.440300 -1.822912 -0.606731 8.945976 -2.613782 10.511336 0.000003 56 C 3.762113 0.098270 6.771441 0.288758 33.460599 0.33163075E+03 0.73188055E+04 9.492496 6.308742 -0.075256 2.005090 0.999394 24.724338 69.872985 0.616678 0.450051 -1.039109 0.041177 -0.018157 -0.047224 0.065233 0.018986 -0.019807 0.024335 -0.015040 0.052864 -0.044199 0.009091 0.035108 12.641138 7.358442 -1.711460 0.632516 11.325126 -8.937409 19.239846 0.000001 57 C 4.358395 0.811598 4.829928 0.352720 29.516771 0.38296000E+03 0.88252520E+04 8.823119 6.931033 -0.351129 1.898707 0.999401 26.428303 78.159541 0.565013 0.470407 -1.020222 0.007789 -0.035636 0.027979 0.045973 0.032840 0.042716 0.005940 -0.057563 0.004288 -0.065724 0.009869 0.055854 10.284699 9.948409 -0.618031 -2.889301 7.102684 -3.259136 13.803004 0.000001 58 C 4.045680 8.157598 15.817674 0.091086 26.262406 0.34778113E+03 0.78008192E+04 7.928601 6.398691 -0.122173 1.978889 0.998450 26.679132 77.097666 0.618535 0.441476 -1.039594 -0.033381 -0.020067 -0.012969 0.041051 -0.000551 -0.016736 0.025292 0.006407 -0.085989 -0.044534 0.014583 0.029951 8.834128 7.813250 1.628347 1.206100 8.477131 -3.206754 10.212002 0.000003 59 C 4.208159 7.498608 0.165881 -0.179622 31.411341 0.43492064E+03 0.10241456E+05 8.686426 6.982404 0.133536 2.019741 0.999345 29.525270 85.369921 0.618761 0.420369 -1.060087 -0.009453 0.000501 -0.002650 0.009830 0.008165 0.005581 0.021240 0.019480 -0.015586 -0.027542 0.004018 0.023524 9.777708 7.487859 1.921540 0.469621 10.214959 -4.629330 11.630306 0.000001 60 C 3.365742 6.456942 0.475053 0.063923 36.613503 0.40735040E+03 0.93904473E+04 9.704152 6.777527 -0.114157 1.975874 0.999393 26.574390 74.820849 0.628322 0.422869 -1.063704 -0.005531 0.018581 -0.019618 0.027581 -0.000090 -0.001830 0.010004 0.013442 0.004794 -0.013997 0.005105 0.008892 12.272884 8.074497 1.344943 1.415801 12.047150 -7.717468 16.697006 0.000002 61 C 2.375322 6.137852 16.426240 -0.160139 32.601871 0.43285092E+03 0.10187196E+05 8.958630 7.000128 0.092543 2.010817 0.999396 29.307260 84.896834 0.613034 0.424527 -1.056794 0.001537 0.004251 0.004057 0.006074 0.006808 -0.012358 0.018117 0.000590 -0.059328 -0.033007 0.014605 0.018402 10.137185 8.199455 0.981660 2.428859 8.974107 -4.525837 13.237993 0.000000 62 C 2.290264 6.843087 15.249566 0.092108 26.957419 0.33664361E+03 0.75026450E+04 8.088039 6.301260 -0.123336 1.980427 0.998246 26.654467 77.210048 0.621364 0.442299 -1.037332 0.031874 0.028165 0.005901 0.042942 -0.015386 -0.008428 0.034299 -0.008616 -0.045235 -0.038539 -0.004380 0.042919 9.107465 8.089198 1.413189 2.135289 8.072400 -3.280342 11.160796 0.000002 63 C 3.472238 5.678872 1.707864 0.285217 33.119342 0.32965810E+03 0.72679596E+04 9.413813 6.285672 -0.043224 2.013473 0.999426 24.772869 70.086146 0.618139 0.449439 -1.038957 0.042742 0.021156 0.045946 0.066223 -0.013895 0.021583 0.022580 0.001398 0.042780 -0.039270 0.006782 0.032487 12.402272 7.431626 0.638270 0.942877 11.638506 -8.920655 18.136683 0.000001 64 C 4.291328 4.942422 3.556659 0.358849 29.817547 0.38127649E+03 0.87846978E+04 8.910794 6.936172 -0.359849 1.897053 0.999362 26.420129 78.357911 0.561809 0.473185 -1.017803 0.001882 0.040689 -0.027581 0.049191 -0.032853 -0.040759 0.008319 -0.062263 0.011583 -0.065399 0.008566 0.056833 10.428896 10.986689 0.338537 3.740604 7.192163 -3.135471 13.107837 0.000001 65 C 7.778608 10.770433 14.956240 0.091262 26.762158 0.34272721E+03 0.76733694E+04 8.020178 6.321600 -0.164300 1.958250 0.999038 26.985064 78.376153 0.625650 0.437257 -1.040192 0.025610 -0.030873 0.013510 0.042327 0.015443 -0.001988 -0.031396 -0.013315 -0.061474 -0.039207 -0.001241 0.040448 9.003875 6.702420 -1.822431 1.428977 8.095417 2.395243 12.213788 0.000003 66 C 7.659306 11.412081 16.167642 -0.163786 32.050101 0.43706857E+03 0.10321960E+05 8.902151 7.065104 -0.012641 1.978284 0.998805 29.468639 85.797192 0.605584 0.428271 -1.053400 -0.004509 -0.009000 0.003031 0.010513 0.002478 -0.009674 -0.022895 -0.006941 -0.084730 -0.039020 0.009903 0.029117 10.018181 6.839185 -1.564761 1.296637 8.724307 3.804886 14.491052 0.000000 67 C 8.366977 10.932291 0.391607 0.063197 36.136954 0.40804704E+03 0.94042847E+04 9.608891 6.766936 -0.096242 1.980510 0.999346 26.548974 74.578673 0.631517 0.420829 -1.065698 -0.004170 -0.017913 -0.021777 0.028505 0.000309 0.002239 -0.004407 0.023318 -0.011501 -0.012162 -0.001700 0.013862 12.184070 6.969829 -2.156916 0.052032 11.951490 7.123409 17.630890 0.000002 68 C 9.154317 9.812008 0.214431 -0.181983 31.137113 0.43396430E+03 0.10202065E+05 8.617030 6.965875 0.175392 2.033039 0.999505 29.423314 84.699444 0.621360 0.419304 -1.061929 -0.007360 0.004930 -0.005503 0.010429 -0.007574 0.009369 -0.021720 0.015895 -0.009400 -0.026558 0.000692 0.025866 9.683956 6.577014 -2.186996 -0.107311 10.571804 4.180780 11.903049 -0.000001 69 C 9.183297 9.213137 15.831497 0.089812 25.832622 0.34539365E+03 0.77279051E+04 7.788879 6.335124 -0.066747 1.991872 0.999281 26.697738 76.858833 0.628248 0.435740 -1.043813 -0.026398 0.027821 -0.019070 0.042831 -0.000892 -0.010150 -0.021929 0.036653 -0.095864 -0.044727 0.008725 0.036002 8.632537 6.440300 -1.822912 0.606730 8.945976 2.613782 10.511335 0.000003 70 C 9.253363 0.098270 1.657459 0.288759 33.460595 0.33163073E+03 0.73188048E+04 9.492495 6.308742 -0.075256 2.005090 0.999394 24.724337 69.872979 0.616678 0.450051 -1.039109 0.041177 -0.018157 0.047224 0.065233 0.018986 0.019807 -0.024335 -0.015040 0.052864 -0.044199 0.009091 0.035108 12.641136 7.358441 -1.711460 -0.632516 11.325124 8.937408 19.239843 0.000001 71 C 9.849645 0.811598 3.598972 0.352720 29.516769 0.38295997E+03 0.88252512E+04 8.823119 6.931033 -0.351130 1.898707 0.999401 26.428302 78.159538 0.565013 0.470407 -1.020222 0.007789 -0.035636 -0.027979 0.045973 0.032840 -0.042716 -0.005940 -0.057563 0.004288 -0.065724 0.009869 0.055854 10.284698 9.948408 -0.618031 2.889301 7.102683 3.259136 13.803003 0.000001 72 C 9.536930 8.157598 9.469026 0.091086 26.262408 0.34778116E+03 0.78008200E+04 7.928601 6.398691 -0.122173 1.978889 0.998450 26.679134 77.097672 0.618535 0.441476 -1.039594 -0.033381 -0.020067 0.012969 0.041051 -0.000551 0.016736 -0.025292 0.006407 -0.085989 -0.044534 0.014583 0.029951 8.834128 7.813250 1.628347 -1.206100 8.477132 3.206755 10.212002 0.000003 73 C 9.699409 7.498608 8.263019 -0.179622 31.411337 0.43492056E+03 0.10241453E+05 8.686425 6.982403 0.133537 2.019741 0.999345 29.525267 85.369903 0.618762 0.420369 -1.060087 -0.009453 0.000501 0.002650 0.009830 0.008165 -0.005581 -0.021240 0.019480 -0.015586 -0.027543 0.004018 0.023524 9.777706 7.487858 1.921540 -0.469621 10.214957 4.629330 11.630304 0.000001 74 C 8.856992 6.456942 7.953847 0.063923 36.613502 0.40735038E+03 0.93904469E+04 9.704153 6.777528 -0.114157 1.975874 0.999393 26.574389 74.820847 0.628322 0.422869 -1.063704 -0.005531 0.018581 0.019618 0.027581 -0.000090 0.001830 -0.010004 0.013442 0.004794 -0.013997 0.005104 0.008892 12.272884 8.074497 1.344943 -1.415801 12.047150 7.717469 16.697006 0.000002 75 C 7.866572 6.137852 8.860460 -0.160139 32.601867 0.43285086E+03 0.10187194E+05 8.958628 7.000127 0.092543 2.010817 0.999396 29.307258 84.896821 0.613035 0.424527 -1.056794 0.001537 0.004252 -0.004057 0.006074 0.006808 0.012358 -0.018117 0.000590 -0.059328 -0.033007 0.014605 0.018402 10.137183 8.199453 0.981660 -2.428858 8.974106 4.525836 13.237990 0.000000 76 C 7.781514 6.843087 10.037134 0.092108 26.957417 0.33664359E+03 0.75026442E+04 8.088038 6.301259 -0.123335 1.980428 0.998246 26.654465 77.210036 0.621365 0.442299 -1.037332 0.031874 0.028165 -0.005901 0.042942 -0.015386 0.008428 -0.034299 -0.008616 -0.045235 -0.038539 -0.004380 0.042919 9.107464 8.089197 1.413189 -2.135288 8.072399 3.280342 11.160795 0.000002 77 C 8.963488 5.678872 6.721036 0.285217 33.119344 0.32965812E+03 0.72679602E+04 9.413813 6.285672 -0.043224 2.013473 0.999426 24.772870 70.086148 0.618139 0.449439 -1.038957 0.042742 0.021156 -0.045946 0.066223 -0.013895 -0.021583 -0.022580 0.001398 0.042780 -0.039270 0.006782 0.032487 12.402272 7.431626 0.638270 -0.942877 11.638506 8.920655 18.136683 0.000001 78 C 9.782578 4.942422 4.872241 0.358849 29.817549 0.38127650E+03 0.87846984E+04 8.910795 6.936173 -0.359849 1.897053 0.999362 26.420130 78.357918 0.561808 0.473185 -1.017803 0.001882 0.040688 0.027581 0.049191 -0.032853 0.040759 -0.008319 -0.062263 0.011583 -0.065399 0.008566 0.056833 10.428897 10.986690 0.338537 -3.740605 7.192163 3.135472 13.107839 0.000001 79 C 7.732853 0.790788 6.527340 0.091262 26.762159 0.34272724E+03 0.76733704E+04 8.020179 6.321601 -0.164300 1.958249 0.999038 26.985065 78.376159 0.625650 0.437257 -1.040192 -0.025610 0.030873 0.013510 0.042327 0.015443 0.001988 0.031396 -0.013315 -0.061474 -0.039207 -0.001241 0.040448 9.003876 6.702420 -1.822431 -1.428977 8.095418 -2.395243 12.213790 0.000003 80 C 7.852155 0.149140 7.738742 -0.163786 32.050104 0.43706862E+03 0.10321961E+05 8.902152 7.065105 -0.012640 1.978284 0.998805 29.468640 85.797196 0.605584 0.428271 -1.053400 0.004509 0.009000 0.003031 0.010513 0.002478 0.009674 0.022895 -0.006941 -0.084731 -0.039020 0.009903 0.029117 10.018182 6.839185 -1.564761 -1.296638 8.724307 -3.804886 14.491054 0.000000 81 C 7.144484 0.628930 8.820507 0.063197 36.136957 0.40804706E+03 0.94042854E+04 9.608892 6.766936 -0.096242 1.980510 0.999346 26.548975 74.578679 0.631517 0.420829 -1.065698 0.004170 0.017913 -0.021777 0.028505 0.000309 -0.002239 0.004407 0.023318 -0.011501 -0.012162 -0.001700 0.013862 12.184071 6.969829 -2.156916 -0.052032 11.951492 -7.123410 17.630892 0.000002 82 C 6.357144 1.749213 8.643331 -0.181983 31.137115 0.43396431E+03 0.10202066E+05 8.617031 6.965875 0.175391 2.033039 0.999505 29.423315 84.699452 0.621360 0.419304 -1.061929 0.007360 -0.004930 -0.005503 0.010429 -0.007574 -0.009369 0.021719 0.015895 -0.009400 -0.026558 0.000692 0.025866 9.683957 6.577015 -2.186997 0.107311 10.571805 -4.180780 11.903051 -0.000001 83 C 6.328164 2.348084 7.402597 0.089812 25.832622 0.34539365E+03 0.77279050E+04 7.788879 6.335124 -0.066747 1.991872 0.999281 26.697738 76.858831 0.628249 0.435740 -1.043813 0.026398 -0.027821 -0.019070 0.042831 -0.000892 0.010150 0.021929 0.036653 -0.095864 -0.044727 0.008725 0.036002 8.632537 6.440299 -1.822912 -0.606730 8.945976 -2.613782 10.511335 0.000003 84 C 6.258098 11.462951 10.086359 0.288759 33.460603 0.33163079E+03 0.73188066E+04 9.492497 6.308743 -0.075256 2.005090 0.999394 24.724340 69.872994 0.616678 0.450051 -1.039109 -0.041177 0.018157 0.047224 0.065233 0.018986 -0.019807 0.024335 -0.015040 0.052864 -0.044199 0.009091 0.035108 12.641139 7.358442 -1.711460 0.632516 11.325127 -8.937410 19.239848 0.000001 85 C 5.661816 10.749623 12.027872 0.352720 29.516772 0.38296001E+03 0.88252525E+04 8.823119 6.931033 -0.351129 1.898707 0.999401 26.428304 78.159543 0.565013 0.470407 -1.020222 -0.007789 0.035636 -0.027979 0.045973 0.032840 0.042716 0.005940 -0.057563 0.004288 -0.065724 0.009869 0.055854 10.284699 9.948409 -0.618031 -2.889301 7.102684 -3.259136 13.803004 0.000001 86 C 5.974531 3.403623 1.040126 0.091086 26.262408 0.34778117E+03 0.78008204E+04 7.928601 6.398691 -0.122173 1.978889 0.998450 26.679134 77.097672 0.618535 0.441476 -1.039594 0.033381 0.020067 0.012969 0.041051 -0.000551 -0.016736 0.025292 0.006407 -0.085989 -0.044534 0.014583 0.029951 8.834128 7.813250 1.628347 1.206100 8.477132 -3.206754 10.212002 0.000003 87 C 5.812052 4.062613 16.691919 -0.179622 31.411341 0.43492065E+03 0.10241456E+05 8.686426 6.982404 0.133537 2.019741 0.999345 29.525269 85.369911 0.618762 0.420369 -1.060087 0.009453 -0.000501 0.002650 0.009830 0.008165 0.005581 0.021240 0.019480 -0.015586 -0.027543 0.004018 0.023524 9.777707 7.487858 1.921540 0.469620 10.214959 -4.629331 11.630305 0.000001 88 C 6.654469 5.104279 16.382747 0.063923 36.613502 0.40735037E+03 0.93904466E+04 9.704153 6.777528 -0.114157 1.975874 0.999393 26.574389 74.820847 0.628322 0.422869 -1.063704 0.005531 -0.018581 0.019618 0.027581 -0.000090 -0.001830 0.010004 0.013442 0.004794 -0.013997 0.005105 0.008892 12.272884 8.074497 1.344943 1.415801 12.047150 -7.717469 16.697007 0.000002 89 C 7.644889 5.423369 0.431560 -0.160139 32.601874 0.43285097E+03 0.10187197E+05 8.958630 7.000128 0.092543 2.010817 0.999396 29.307262 84.896839 0.613035 0.424527 -1.056794 -0.001537 -0.004251 -0.004057 0.006074 0.006808 -0.012358 0.018117 0.000590 -0.059328 -0.033007 0.014605 0.018402 10.137185 8.199455 0.981660 2.428859 8.974108 -4.525837 13.237993 0.000000 90 C 7.729947 4.718134 1.608234 0.092108 26.957422 0.33664365E+03 0.75026461E+04 8.088039 6.301260 -0.123336 1.980427 0.998246 26.654469 77.210053 0.621365 0.442299 -1.037332 -0.031874 -0.028165 -0.005901 0.042942 -0.015386 -0.008428 0.034299 -0.008616 -0.045235 -0.038539 -0.004380 0.042919 9.107465 8.089198 1.413189 2.135289 8.072400 -3.280342 11.160797 0.000002 91 C 6.547973 5.882349 15.149936 0.285217 33.119341 0.32965809E+03 0.72679593E+04 9.413812 6.285671 -0.043224 2.013474 0.999426 24.772869 70.086143 0.618139 0.449439 -1.038957 -0.042742 -0.021156 -0.045946 0.066223 -0.013895 0.021583 0.022580 0.001398 0.042780 -0.039270 0.006782 0.032487 12.402271 7.431626 0.638270 0.942877 11.638505 -8.920654 18.136682 0.000001 92 C 5.728883 6.618799 13.301141 0.358849 29.817548 0.38127650E+03 0.87846984E+04 8.910795 6.936173 -0.359849 1.897053 0.999362 26.420131 78.357924 0.561808 0.473185 -1.017803 -0.001882 -0.040689 0.027581 0.049191 -0.032853 -0.040759 0.008319 -0.062263 0.011584 -0.065399 0.008566 0.056833 10.428897 10.986690 0.338537 3.740604 7.192163 -3.135472 13.107838 0.000001 93 S -0.789597 10.623837 11.863677 -0.449312 185.076416 0.49497673E+04 0.20211098E+06 22.379073 19.343123 0.825195 1.880308 0.999043 82.186674 259.304062 0.529177 0.283465 -1.239123 -0.074240 -0.004444 -0.159203 0.175719 0.189926 0.286648 0.004495 0.288270 0.629003 -0.376733 -0.067678 0.444411 25.068036 29.665459 4.935945 8.878802 16.854818 2.709927 28.683831 0.000001 94 S 10.136279 6.711058 13.289678 -0.468646 196.149515 0.51013654E+04 0.20991206E+06 23.273097 19.639978 0.887818 1.888998 0.999594 83.370647 264.194670 0.524962 0.283548 -1.238831 -0.089835 -0.007053 0.138403 0.165153 -0.167886 -0.291479 -0.026602 0.330539 0.420199 -0.356631 -0.067635 0.424266 26.647597 34.389511 -4.741186 -12.105958 17.081467 2.275694 28.471811 0.000002 95 S 5.318558 0.937384 3.434777 -0.449312 185.076414 0.49497672E+04 0.20211098E+06 22.379073 19.343123 0.825195 1.880308 0.999043 82.186673 259.304058 0.529177 0.283465 -1.239123 0.074240 0.004444 -0.159203 0.175719 0.189926 -0.286648 -0.004495 0.288270 0.629004 -0.376733 -0.067678 0.444411 25.068036 29.665459 4.935945 -8.878802 16.854818 -2.709927 28.683831 0.000001 96 S 5.375182 4.850163 4.860778 -0.468646 196.149482 0.51013644E+04 0.20991201E+06 23.273095 19.639977 0.887818 1.888998 0.999594 83.370639 264.194639 0.524962 0.283548 -1.238831 0.089835 0.007053 0.138403 0.165153 -0.167886 0.291479 0.026602 0.330539 0.420199 -0.356631 -0.067635 0.424266 26.647593 34.389507 -4.741186 12.105956 17.081466 -2.275693 28.471808 0.000002 97 S 10.809808 0.937384 4.994123 -0.449312 185.076429 0.49497678E+04 0.20211101E+06 22.379074 19.343124 0.825195 1.880308 0.999043 82.186678 259.304078 0.529177 0.283465 -1.239123 0.074240 0.004444 0.159203 0.175719 0.189926 0.286648 0.004495 0.288269 0.629004 -0.376733 -0.067678 0.444411 25.068037 29.665460 4.935945 8.878803 16.854819 2.709928 28.683833 0.000001 98 S -0.116068 4.850163 3.568122 -0.468646 196.149504 0.51013651E+04 0.20991205E+06 23.273096 19.639978 0.887818 1.888998 0.999594 83.370646 264.194664 0.524963 0.283548 -1.238831 0.089835 0.007053 -0.138403 0.165153 -0.167886 -0.291479 -0.026602 0.330539 0.420200 -0.356631 -0.067635 0.424266 26.647595 34.389509 -4.741186 -12.105957 17.081467 2.275693 28.471809 0.000001 99 S 4.701653 10.623837 13.423023 -0.449312 185.076389 0.49497663E+04 0.20211093E+06 22.379071 19.343121 0.825195 1.880308 0.999043 82.186668 259.304034 0.529177 0.283465 -1.239123 -0.074240 -0.004444 0.159204 0.175719 0.189926 -0.286648 -0.004495 0.288269 0.629003 -0.376733 -0.067678 0.444411 25.068034 29.665456 4.935945 -8.878802 16.854816 -2.709928 28.683830 0.000001 100 S 4.645029 6.711058 11.997022 -0.468646 196.149603 0.51013684E+04 0.20991222E+06 23.273105 19.639986 0.887817 1.888998 0.999594 83.370659 264.194741 0.524962 0.283548 -1.238831 -0.089835 -0.007052 -0.138403 0.165153 -0.167886 0.291479 0.026602 0.330540 0.420200 -0.356632 -0.067635 0.424267 26.647606 34.389524 -4.741188 12.105962 17.081474 -2.275694 28.471820 0.000002 101 N 1.514010 1.892572 2.078735 -0.205954 34.204383 0.54515592E+03 0.13417263E+05 9.051356 7.779286 -0.403640 1.905625 0.995343 28.324337 80.433347 0.597823 0.416284 -1.075815 0.014224 -0.056147 -0.127501 0.140041 -0.015486 0.019746 -0.046551 0.024347 -0.152861 -0.076354 0.015382 0.060972 9.802915 8.294070 -2.040265 1.412093 9.810474 1.611893 11.304199 -0.000001 102 N 1.642090 10.579673 14.876166 -0.237012 35.507841 0.50860390E+03 0.12190422E+05 8.945525 7.228731 0.577253 2.190166 0.999657 28.249888 76.838147 0.663272 0.385279 -1.106905 -0.129854 0.009030 -0.175478 0.218486 0.068203 -0.084201 0.070837 -0.120581 0.189739 -0.171259 0.048252 0.123007 10.379007 9.021367 -3.184154 -1.195706 9.947725 4.747632 12.167928 0.000001 103 N 1.263054 10.119537 13.607953 -0.247894 39.030073 0.57023575E+03 0.14183389E+05 9.834194 7.864465 -0.224599 1.944047 0.995802 29.317885 83.505847 0.605432 0.406738 -1.082823 0.000927 0.073674 0.116353 0.137720 0.039145 0.047718 -0.012091 0.022583 0.162071 -0.079662 0.000942 0.078720 11.530415 11.798869 -3.531334 -0.471895 9.720195 3.966001 13.072179 0.000002 104 N 1.425282 3.723869 6.501042 -0.201539 34.808840 0.53765723E+03 0.13180453E+05 9.131168 7.703543 -0.345478 1.924035 0.995400 28.198491 79.788873 0.603635 0.413911 -1.077887 -0.006124 0.067492 0.122372 0.139884 0.029386 -0.006882 -0.043572 0.047899 -0.147853 -0.075191 0.006541 0.068651 9.986487 10.069817 1.895155 -1.801780 9.164446 2.516998 10.725198 -0.000000 105 N 1.876314 6.776032 10.541351 -0.225932 35.931488 0.51346762E+03 0.12358782E+05 9.098922 7.329474 0.449829 2.159253 0.998705 28.117749 77.096309 0.648604 0.392341 -1.099887 -0.134449 -0.008797 0.162794 0.211319 -0.074273 0.063683 0.060372 -0.120383 0.193145 -0.159388 0.049778 0.109610 10.552378 9.191596 2.811958 0.716870 10.443872 4.890048 12.021666 -0.000001 106 N 1.358833 7.253510 11.750055 -0.253674 38.971544 0.57208703E+03 0.14241646E+05 9.809536 7.867007 -0.212519 1.945917 0.996040 29.415321 83.832287 0.606485 0.405684 -1.083474 0.016104 -0.080154 -0.110239 0.137247 -0.039275 -0.058598 -0.015220 0.038335 0.130408 -0.083007 -0.001215 0.084222 11.435769 12.025040 3.169897 0.033069 9.882926 4.017245 12.399341 0.000002 107 N 3.014951 9.668649 10.507635 -0.205954 34.204381 0.54515588E+03 0.13417261E+05 9.051356 7.779286 -0.403640 1.905625 0.995343 28.324336 80.433345 0.597823 0.416284 -1.075815 -0.014224 0.056147 -0.127501 0.140041 -0.015486 -0.019746 0.046551 0.024347 -0.152861 -0.076354 0.015382 0.060972 9.802915 8.294070 -2.040265 -1.412093 9.810474 -1.611893 11.304199 -0.000001 108 N 2.886871 0.981548 6.447266 -0.237012 35.507837 0.50860383E+03 0.12190420E+05 8.945525 7.228730 0.577253 2.190166 0.999657 28.249886 76.838140 0.663272 0.385279 -1.106905 0.129854 -0.009030 -0.175478 0.218486 0.068203 0.084201 -0.070837 -0.120581 0.189739 -0.171259 0.048252 0.123007 10.379006 9.021367 -3.184154 1.195706 9.947724 -4.747632 12.167927 0.000001 109 N 3.265907 1.441684 5.179053 -0.247894 39.030075 0.57023579E+03 0.14183390E+05 9.834194 7.864466 -0.224599 1.944047 0.995802 29.317886 83.505851 0.605432 0.406738 -1.082823 -0.000927 -0.073674 0.116353 0.137720 0.039145 -0.047718 0.012091 0.022583 0.162071 -0.079662 0.000942 0.078720 11.530415 11.798869 -3.531334 0.471895 9.720196 -3.966002 13.072180 0.000002 110 N 3.103679 7.837352 14.929942 -0.201539 34.808838 0.53765720E+03 0.13180452E+05 9.131168 7.703543 -0.345478 1.924035 0.995400 28.198490 79.788871 0.603635 0.413911 -1.077887 0.006124 -0.067492 0.122372 0.139884 0.029386 0.006882 0.043572 0.047899 -0.147853 -0.075191 0.006541 0.068651 9.986487 10.069817 1.895155 1.801780 9.164446 -2.516998 10.725198 -0.000000 111 N 2.652647 4.785189 2.112451 -0.225932 35.931488 0.51346761E+03 0.12358781E+05 9.098921 7.329474 0.449829 2.159253 0.998705 28.117749 77.096307 0.648604 0.392341 -1.099887 0.134449 0.008797 0.162794 0.211319 -0.074273 -0.063683 -0.060372 -0.120383 0.193145 -0.159388 0.049778 0.109610 10.552378 9.191595 2.811958 -0.716870 10.443872 -4.890048 12.021666 -0.000001 112 N 3.170128 4.307711 3.321155 -0.253674 38.971544 0.57208703E+03 0.14241646E+05 9.809536 7.867007 -0.212519 1.945917 0.996040 29.415321 83.832286 0.606485 0.405684 -1.083474 -0.016104 0.080154 -0.110239 0.137247 -0.039275 0.058598 0.015220 0.038335 0.130408 -0.083007 -0.001215 0.084222 11.435769 12.025040 3.169896 -0.033068 9.882925 -4.017245 12.399341 0.000002 113 N 8.506201 9.668649 14.779065 -0.205954 34.204384 0.54515593E+03 0.13417263E+05 9.051356 7.779285 -0.403640 1.905625 0.995343 28.324337 80.433343 0.597824 0.416284 -1.075815 -0.014224 0.056147 0.127501 0.140041 -0.015486 0.019746 -0.046551 0.024347 -0.152861 -0.076354 0.015382 0.060972 9.802914 8.294070 -2.040265 1.412093 9.810474 1.611893 11.304198 -0.000001 114 N 8.378121 0.981548 1.981634 -0.237012 35.507842 0.50860392E+03 0.12190423E+05 8.945525 7.228731 0.577253 2.190166 0.999657 28.249889 76.838148 0.663272 0.385279 -1.106905 0.129854 -0.009030 0.175478 0.218486 0.068203 -0.084201 0.070837 -0.120581 0.189739 -0.171259 0.048252 0.123007 10.379006 9.021367 -3.184154 -1.195706 9.947724 4.747632 12.167927 0.000001 115 N 8.757157 1.441684 3.249847 -0.247894 39.030074 0.57023579E+03 0.14183390E+05 9.834193 7.864465 -0.224599 1.944047 0.995802 29.317886 83.505849 0.605432 0.406738 -1.082823 -0.000927 -0.073674 -0.116353 0.137720 0.039145 0.047718 -0.012091 0.022583 0.162070 -0.079662 0.000942 0.078720 11.530414 11.798869 -3.531334 -0.471894 9.720195 3.966001 13.072179 0.000002 116 N 8.594929 7.837352 10.356758 -0.201539 34.808838 0.53765720E+03 0.13180452E+05 9.131168 7.703544 -0.345478 1.924035 0.995400 28.198490 79.788872 0.603635 0.413911 -1.077887 0.006124 -0.067492 -0.122372 0.139884 0.029386 -0.006882 -0.043572 0.047899 -0.147853 -0.075191 0.006541 0.068651 9.986487 10.069817 1.895155 -1.801780 9.164446 2.516998 10.725198 -0.000000 117 N 8.143897 4.785189 6.316449 -0.225932 35.931490 0.51346764E+03 0.12358782E+05 9.098922 7.329475 0.449829 2.159253 0.998705 28.117750 77.096312 0.648604 0.392341 -1.099887 0.134449 0.008797 -0.162794 0.211319 -0.074273 0.063683 0.060372 -0.120383 0.193145 -0.159388 0.049778 0.109610 10.552378 9.191596 2.811958 0.716870 10.443872 4.890048 12.021667 -0.000001 118 N 8.661378 4.307711 5.107745 -0.253674 38.971546 0.57208706E+03 0.14241647E+05 9.809536 7.867007 -0.212519 1.945917 0.996040 29.415322 83.832290 0.606485 0.405684 -1.083474 -0.016104 0.080154 0.110239 0.137247 -0.039275 -0.058598 -0.015220 0.038335 0.130408 -0.083007 -0.001215 0.084222 11.435769 12.025040 3.169896 0.033068 9.882926 4.017245 12.399341 0.000002 119 N 7.005260 1.892572 6.350165 -0.205954 34.204384 0.54515592E+03 0.13417263E+05 9.051356 7.779285 -0.403640 1.905625 0.995343 28.324337 80.433345 0.597823 0.416284 -1.075815 0.014224 -0.056147 0.127501 0.140041 -0.015486 -0.019746 0.046551 0.024347 -0.152861 -0.076354 0.015382 0.060972 9.802914 8.294070 -2.040265 -1.412093 9.810474 -1.611893 11.304199 -0.000001 120 N 7.133340 10.579673 10.410534 -0.237012 35.507841 0.50860390E+03 0.12190422E+05 8.945525 7.228731 0.577253 2.190166 0.999657 28.249888 76.838147 0.663272 0.385279 -1.106905 -0.129854 0.009030 0.175478 0.218486 0.068203 0.084201 -0.070837 -0.120581 0.189739 -0.171259 0.048252 0.123007 10.379006 9.021367 -3.184154 1.195707 9.947725 -4.747632 12.167927 0.000001 121 N 6.754304 10.119537 11.678747 -0.247894 39.030073 0.57023575E+03 0.14183389E+05 9.834194 7.864466 -0.224599 1.944047 0.995802 29.317885 83.505848 0.605432 0.406738 -1.082823 0.000927 0.073674 -0.116353 0.137720 0.039145 -0.047718 0.012091 0.022583 0.162071 -0.079662 0.000942 0.078720 11.530415 11.798869 -3.531334 0.471895 9.720196 -3.966002 13.072180 0.000002 122 N 6.916532 3.723869 1.927858 -0.201539 34.808839 0.53765723E+03 0.13180453E+05 9.131168 7.703544 -0.345478 1.924035 0.995400 28.198491 79.788876 0.603635 0.413911 -1.077887 -0.006124 0.067492 -0.122372 0.139884 0.029386 0.006882 0.043572 0.047899 -0.147853 -0.075191 0.006541 0.068651 9.986487 10.069818 1.895155 1.801780 9.164446 -2.516998 10.725198 -0.000000 123 N 7.367564 6.776032 14.745349 -0.225932 35.931488 0.51346762E+03 0.12358781E+05 9.098922 7.329474 0.449829 2.159253 0.998705 28.117749 77.096308 0.648604 0.392341 -1.099887 -0.134449 -0.008797 -0.162794 0.211319 -0.074273 -0.063683 -0.060372 -0.120383 0.193145 -0.159388 0.049778 0.109610 10.552378 9.191596 2.811958 -0.716870 10.443872 -4.890048 12.021666 -0.000001 124 N 6.850083 7.253510 13.536645 -0.253674 38.971544 0.57208702E+03 0.14241645E+05 9.809536 7.867006 -0.212519 1.945917 0.996040 29.415321 83.832284 0.606485 0.405684 -1.083474 0.016104 -0.080154 0.110239 0.137247 -0.039275 0.058598 0.015220 0.038335 0.130408 -0.083007 -0.001215 0.084222 11.435768 12.025039 3.169896 -0.033068 9.882925 -4.017245 12.399340 0.000001 125 O 0.780202 0.090987 14.246190 -0.180869 22.918935 0.33626528E+03 0.72289706E+04 6.522092 5.726578 0.209650 2.197264 0.997794 22.811747 57.745409 0.779062 0.365712 -1.127430 0.094656 -0.074831 -0.004500 0.120746 0.024257 0.035030 0.046527 0.000842 0.221983 -0.062330 -0.040759 0.103089 7.123958 5.987906 -0.363211 0.889013 5.893807 2.660473 9.490160 -0.000001 126 O 0.001322 5.711937 10.970719 -0.182042 23.059275 0.33898959E+03 0.73075822E+04 6.563632 5.763187 0.189783 2.190684 0.997433 22.873541 58.119746 0.773301 0.367426 -1.125291 0.095807 0.073252 0.017333 0.121841 -0.032984 -0.046022 0.047093 0.013528 0.189336 -0.066052 -0.038979 0.105030 7.148567 6.292781 0.089810 -1.396043 5.987571 2.661850 9.165348 -0.000001 127 O 3.748759 11.470234 5.817290 -0.180869 22.918936 0.33626529E+03 0.72289708E+04 6.522092 5.726578 0.209649 2.197264 0.997794 22.811747 57.745410 0.779062 0.365712 -1.127430 -0.094656 0.074831 -0.004500 0.120746 0.024257 -0.035030 -0.046526 0.000842 0.221983 -0.062330 -0.040759 0.103089 7.123958 5.987906 -0.363211 -0.889013 5.893807 -2.660473 9.490160 -0.000001 128 O 4.527639 5.849284 2.541819 -0.182042 23.059270 0.33898950E+03 0.73075798E+04 6.563631 5.763186 0.189783 2.190684 0.997433 22.873540 58.119738 0.773301 0.367426 -1.125291 -0.095807 -0.073252 0.017333 0.121841 -0.032984 0.046021 -0.047093 0.013528 0.189336 -0.066052 -0.038979 0.105030 7.148565 6.292780 0.089810 1.396043 5.987570 -2.661849 9.165345 -0.000001 129 O 9.240009 11.470234 2.611610 -0.180869 22.918937 0.33626531E+03 0.72289714E+04 6.522093 5.726578 0.209649 2.197264 0.997794 22.811747 57.745412 0.779062 0.365712 -1.127430 -0.094656 0.074831 0.004500 0.120746 0.024257 0.035030 0.046526 0.000842 0.221983 -0.062330 -0.040759 0.103089 7.123958 5.987907 -0.363211 0.889013 5.893807 2.660474 9.490161 -0.000001 130 O 10.018889 5.849284 5.887081 -0.182042 23.059268 0.33898947E+03 0.73075790E+04 6.563631 5.763186 0.189783 2.190684 0.997433 22.873539 58.119735 0.773301 0.367426 -1.125291 -0.095807 -0.073252 -0.017333 0.121841 -0.032984 -0.046022 0.047093 0.013528 0.189335 -0.066052 -0.038979 0.105030 7.148565 6.292780 0.089810 -1.396042 5.987570 2.661849 9.165345 -0.000001 131 O 6.271452 0.090987 11.040510 -0.180869 22.918943 0.33626541E+03 0.72289743E+04 6.522094 5.726579 0.209649 2.197264 0.997794 22.811749 57.745422 0.779062 0.365712 -1.127430 0.094656 -0.074831 0.004500 0.120746 0.024257 -0.035030 -0.046527 0.000842 0.221983 -0.062330 -0.040759 0.103089 7.123960 5.987908 -0.363211 -0.889013 5.893809 -2.660474 9.490163 -0.000001 132 O 5.492572 5.711937 14.315981 -0.182042 23.059276 0.33898960E+03 0.73075826E+04 6.563632 5.763187 0.189782 2.190684 0.997433 22.873542 58.119748 0.773301 0.367426 -1.125291 0.095807 0.073252 -0.017333 0.121841 -0.032984 0.046021 -0.047093 0.013528 0.189335 -0.066052 -0.038979 0.105030 7.148567 6.292781 0.089810 1.396043 5.987571 -2.661850 9.165348 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000096 The total net atomic charge of the unit cell is -0.000002 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= 42326 The rms potential error without charges in kcal/mol is= 3.18798 The rms potential error with partial charges in kcal/mol is= 1.16606 The RRMSE value at monopole order= 0.36577 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.15015 The RRMSE value at monopole order with cloud penetration is= 0.36078 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.74152 The RRMSE value at dipole order= 0.23260 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.72631 The RRMSE value at dipole order with cloud penetration= 0.22783 ****************************************************** 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.