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11.094218 -0.257311 N 22.029288 10.775653 10.046926 -0.046380 N 20.741020 11.087329 10.260515 -0.042836 N 20.587250 11.664962 11.454133 -0.239802 N -3.328886 13.584813 22.154805 -0.256102 N -2.240091 12.824321 21.982518 -0.041671 N -1.440127 12.978074 23.052231 -0.034405 N -1.965830 13.817519 23.906586 -0.251302 N 21.764925 14.100983 17.959146 -0.405478 N -8.563010 17.617484 24.764481 -0.396537 N -9.962650 -14.372263 24.762711 -0.378304 N -2.601635 -11.220557 21.715827 -0.054099 N -3.914835 -11.187310 21.555341 -0.237365 N -3.279026 -12.533770 23.207998 -0.268979 N -2.186073 -12.014303 22.704117 -0.011106 O 3.912125 3.109659 6.646029 -0.516154 O 4.728291 4.368408 8.355918 -0.511047 O 4.716253 -1.673136 6.657829 -0.489459 O 6.033597 -2.632284 8.253843 -0.520765 O 6.707208 3.218913 11.980434 -0.473373 O 3.825273 7.589090 6.352787 -0.526505 O 2.835813 6.310810 4.734351 -0.493775 O 0.090585 8.351701 1.264421 -0.527260 O -0.194497 10.591622 1.334044 -0.501452 O 2.298076 13.717940 3.330685 -0.484590 O 35.633000 6.034858 6.392318 -0.503088 O 36.834011 5.084878 4.705440 -0.519148 O 38.971728 7.840964 1.372395 -0.508791 O 38.583586 10.069251 1.349385 -0.536116 O 33.846465 10.140690 6.443060 -0.498800 O 32.356217 20.782592 8.255614 -0.696292 O -3.912227 -3.109761 6.646029 -0.516146 O -4.728420 -4.368536 8.355918 -0.510966 O -4.716355 1.673034 6.657829 -0.489488 O 35.523276 2.632157 8.253843 -0.520678 O -6.707392 -3.219097 11.980434 -0.473399 O -3.825371 33.967812 6.352787 -0.526547 O -2.835886 35.246118 4.734351 -0.493762 O -0.090604 33.205280 1.264421 -0.527230 O 0.194476 30.965357 1.334044 -0.501448 O -2.298128 27.839009 3.330685 -0.484594 O 5.923901 35.522043 6.392318 -0.503124 O 4.722917 36.472049 4.705440 -0.519148 O 2.585250 33.716015 1.372395 -0.508791 O 2.973393 31.487729 1.349385 -0.536141 O 7.710436 31.416211 6.443060 -0.498806 O 9.200656 20.774281 8.255614 -0.696292 O 3.109659 -3.912227 6.646029 -0.516159 O 4.368408 -4.728420 8.355918 -0.511052 O -1.673136 -4.716355 6.657829 -0.489462 O -2.632284 35.523276 8.253843 -0.520736 O 3.218913 -6.707392 11.980434 -0.473390 O 7.589090 -3.825371 6.352787 -0.526529 O 6.310810 -2.835886 4.734351 -0.493763 O 8.351701 -0.090604 1.264421 -0.527243 O 10.591622 0.194476 1.334044 -0.501473 O 13.717940 -2.298128 3.330685 -0.484592 O 6.034858 5.923901 6.392318 -0.503156 O 5.084878 4.722917 4.705440 -0.519155 O 7.840964 2.585250 1.372395 -0.508805 O 10.069251 2.973393 1.349385 -0.536156 O 10.140690 7.710436 6.443060 -0.498809 O 20.782592 9.200656 8.255614 -0.696305 O -3.109761 3.912125 6.646029 -0.516144 O -4.368536 4.728291 8.355918 -0.511009 O 1.673034 4.716253 6.657829 -0.489485 O 2.632157 6.033597 8.253843 -0.520652 O -3.219097 6.707208 11.980434 -0.473372 O 33.967812 3.825273 6.352787 -0.526448 O 35.246118 2.835813 4.734351 -0.493786 O 33.205280 0.090585 1.264421 -0.527233 O 30.965357 -0.194497 1.334044 -0.501355 O 27.839009 2.298076 3.330685 -0.484562 O 35.522043 35.633000 6.392318 -0.503140 O 36.472049 36.834011 4.705440 -0.519159 O 33.716015 38.971728 1.372395 -0.508833 O 31.487729 38.583586 1.349385 -0.536163 O 31.416211 33.846465 6.443060 -0.498817 O 20.774281 32.356217 8.255614 -0.696293 O 16.866148 17.668614 22.855163 -0.516147 O 16.049982 16.409865 21.145274 -0.511045 O 16.062020 22.451409 22.843363 -0.489468 O 14.744676 23.410557 21.247349 -0.520760 O 14.071065 17.559360 17.520758 -0.473375 O 16.953000 13.189183 23.148405 -0.526505 O 17.942460 14.467463 24.766841 -0.493766 O 20.687688 12.426572 28.236771 -0.527238 O 20.972770 10.186651 28.167148 -0.501455 O 18.480197 7.060333 26.170507 -0.484590 O -14.854727 14.743415 23.108874 -0.503166 O -16.055738 15.693395 24.795752 -0.519141 O -18.193455 12.937309 28.128797 -0.508789 O -17.805313 10.709022 28.151807 -0.536173 O -13.068192 10.637583 23.058132 -0.498802 O -11.577944 -0.004319 21.245578 -0.696292 O 24.690500 23.888034 22.855163 -0.516175 O 25.506693 25.146809 21.145274 -0.511014 O -16.062372 19.105239 22.843363 -0.489452 O -14.745003 18.146116 21.247349 -0.520641 O 27.485665 23.997370 17.520758 -0.473390 O 24.603644 -13.189539 23.148405 -0.526466 O 23.614159 -14.467845 24.766841 -0.493781 O 20.868877 -12.427007 28.236771 -0.527225 O 20.583797 -10.187084 28.167148 -0.501382 O 23.076401 -7.060736 26.170507 -0.484592 O 14.854372 -14.743770 23.108874 -0.503127 O 16.055356 -15.693776 24.795752 -0.519152 O 18.193023 -12.937742 28.128797 -0.508813 O 17.804880 -10.709456 28.151807 -0.536139 O 13.067837 -10.637938 23.058132 -0.498807 O 11.577617 0.003992 21.245578 -0.696292 O 17.668614 24.690500 22.855163 -0.516145 O 16.409865 25.506693 21.145274 -0.510960 O 22.451409 -16.062372 22.843363 -0.489482 O 23.410557 -14.745003 21.247349 -0.520697 O 17.559360 27.485665 17.520758 -0.473391 O 13.189183 24.603644 23.148405 -0.526557 O 14.467463 23.614159 24.766841 -0.493767 O 12.426572 20.868877 28.236771 -0.527246 O 10.186651 20.583797 28.167148 -0.501438 O 7.060333 23.076401 26.170507 -0.484595 O 14.743415 14.854372 23.108874 -0.503132 O 15.693395 16.055356 24.795752 -0.519157 O 12.937309 18.193023 28.128797 -0.508803 O 10.709022 17.804880 28.151807 -0.536185 O 10.637583 13.067837 23.058132 -0.498812 O -0.004319 11.577617 21.245578 -0.696304 O 23.888034 16.866148 22.855163 -0.516138 O 25.146809 16.049982 21.145274 -0.511057 O 19.105239 16.062020 22.843363 -0.489493 O 18.146116 14.744676 21.247349 -0.520734 O 23.997370 14.071065 17.520758 -0.473377 O -13.189539 16.953000 23.148405 -0.526502 O -14.467845 17.942460 24.766841 -0.493773 O -12.427007 20.687688 28.236771 -0.527256 O -10.187084 20.972770 28.167148 -0.501452 O -7.060736 18.480197 26.170507 -0.484561 O -14.743770 -14.854727 23.108874 -0.503083 O -15.693776 -16.055738 24.795752 -0.519163 O -12.937742 -18.193455 28.128797 -0.508815 O -10.709456 -17.805313 28.151807 -0.536079 O -10.637938 -13.068192 23.058132 -0.498810 O 0.003992 -11.577944 21.245578 -0.696293 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 3.301661 4.601979 5.576905 0.825100 51.210508 0.76499118E+03 0.19408991E+05 12.017133 9.543059 1.079534 2.270263 0.996414 40.348722 97.427722 0.540766 0.446427 -1.116165 -0.063088 -0.095823 -0.118389 0.164858 -0.032644 -0.045231 -0.064833 0.013113 -0.054681 -0.100203 0.041355 0.058848 16.270692 18.854647 -4.290996 -3.297319 16.675434 -4.908280 13.281994 0.655619 2 Cu 4.392518 6.099679 7.439611 0.843790 50.771766 0.75192771E+03 0.18998505E+05 11.962289 9.463702 1.055597 2.268016 0.996314 40.037137 96.523429 0.542732 0.446660 -1.115847 0.066803 0.089233 0.118156 0.162438 -0.031182 -0.047370 -0.068479 0.027316 -0.062086 -0.105461 0.044261 0.061200 16.158026 18.886124 -3.593805 -3.550146 16.128050 -4.932946 13.459905 -0.652060 3 Cu 31.045088 19.469386 8.923521 0.515062 115.864884 0.16516681E+04 0.51679071E+05 21.571848 14.922797 0.167434 1.882037 0.997821 52.175691 148.003821 0.387173 0.505602 -1.063493 0.016535 -0.005978 0.016062 0.023814 0.095949 0.003631 -0.075080 0.024948 -0.173414 -0.125994 -0.011919 0.137912 34.475699 24.857033 -11.285167 -16.252472 41.136782 21.683774 37.433281 0.480525 4 Cu 8.563602 21.091791 6.360457 0.512201 112.420725 0.16237619E+04 0.50582030E+05 21.138940 14.803004 0.163015 1.884679 0.997790 51.808632 146.563574 0.388529 0.506068 -1.063415 0.005563 0.009027 -0.008917 0.013854 -0.017664 0.012926 -0.022392 0.094758 0.412713 -0.120874 -0.019947 0.140821 33.039018 17.504203 12.230779 3.854809 62.278511 3.896013 19.334341 0.418758 5 Cu 9.398464 18.897147 8.781325 0.549074 109.484993 0.15787904E+04 0.48820798E+05 20.835771 14.594698 0.224158 1.904303 0.997815 51.104582 143.885349 0.391497 0.505938 -1.063836 -0.019987 -0.009219 0.035664 0.041909 -0.053891 -0.032890 -0.047984 -0.204212 -0.082154 -0.122859 -0.015744 0.138603 32.697562 34.295532 8.681640 24.595977 23.785552 8.326278 40.011601 0.471855 6 Cu -3.301747 36.954935 5.576905 0.825067 51.214429 0.76504991E+03 0.19410882E+05 12.017784 9.543479 1.079555 2.270263 0.996413 40.349507 97.431088 0.540749 0.446432 -1.116160 0.063056 0.095839 -0.118405 0.164866 -0.032644 0.045202 0.064844 0.013087 -0.054666 -0.100191 0.041335 0.058856 16.271624 18.855801 -4.291612 3.297453 16.676399 4.908477 13.282674 0.655602 7 Cu -4.392632 35.457206 7.439611 0.843811 50.773007 0.75193955E+03 0.18998902E+05 11.962534 9.463830 1.055624 2.268032 0.996315 40.036979 96.523673 0.542723 0.446665 -1.115842 -0.066775 -0.089239 0.118172 0.162441 -0.031181 0.047425 0.068442 0.027353 -0.062267 -0.105479 0.044287 0.061192 16.158350 18.886723 -3.594156 3.550240 16.128190 4.932883 13.460137 -0.652058 8 Cu 10.511774 22.087477 8.923521 0.515077 115.872221 0.16517305E+04 0.51681669E+05 21.573000 14.923257 0.167476 1.882057 0.997822 52.175721 148.006319 0.387159 0.505614 -1.063484 -0.016534 0.005983 0.016069 0.023819 0.095964 -0.003562 0.075123 0.024934 -0.173450 -0.126002 -0.011967 0.137969 34.478484 24.858362 -11.286086 16.253575 41.141046 -21.686122 37.436044 0.480525 9 Cu 32.993300 20.465111 6.360457 0.512213 112.410134 0.16236532E+04 0.50577678E+05 21.137489 14.802397 0.162993 1.884677 0.997790 51.807831 146.558808 0.388542 0.506060 -1.063421 -0.005557 -0.009032 -0.008899 0.013844 -0.017680 -0.012873 0.022446 0.094805 0.412682 -0.120906 -0.019906 0.140812 33.035647 17.502931 12.229300 -3.854452 62.271212 -3.895526 19.332797 0.418762 10 Cu 32.158401 22.659718 8.781325 0.549059 109.466530 0.15785786E+04 0.48812225E+05 20.832836 14.593202 0.224136 1.904298 0.997815 51.103637 143.875966 0.391541 0.505902 -1.063863 0.020000 0.009246 0.035633 0.041895 -0.053932 0.032983 0.048025 -0.204141 -0.082197 -0.122932 -0.015671 0.138604 32.691592 34.289549 8.679990 -24.590600 23.781890 -8.324527 40.003336 0.471854 11 Cu 4.601979 -3.301747 5.576905 0.825028 51.215389 0.76507434E+03 0.19411673E+05 12.017969 9.543658 1.079483 2.270233 0.996414 40.350148 97.433337 0.540741 0.446434 -1.116158 -0.095848 0.063059 -0.118402 0.164871 0.032655 -0.064835 0.045200 -0.013072 -0.054688 -0.100188 0.041344 0.058845 16.271867 16.676453 4.291442 -4.908470 18.856244 3.297744 13.282903 0.655324 12 Cu 6.099679 -4.392632 7.439611 0.843897 50.765258 0.75181274E+03 0.18994824E+05 11.961171 9.462883 1.055826 2.268112 0.996316 40.035076 96.515654 0.542765 0.446651 -1.115856 0.089232 -0.066777 0.118160 0.162430 0.031200 -0.068481 0.047371 -0.027306 -0.062103 -0.105473 0.044280 0.061193 16.156331 16.126093 3.593421 -4.932124 18.884395 3.549962 13.458506 -0.652437 13 Cu 19.469386 10.511774 8.923521 0.515071 115.882038 0.16518558E+04 0.51686693E+05 21.574349 14.923984 0.167355 1.882015 0.997822 52.176720 148.011879 0.387142 0.505625 -1.063476 -0.005984 -0.016544 0.016057 0.023819 -0.095966 -0.075068 -0.003560 -0.024928 -0.173527 -0.125961 -0.012003 0.137964 34.481030 41.143619 11.287180 21.688049 24.860157 16.255165 37.439314 0.480525 14 Cu 21.091791 32.993300 6.360457 0.512216 112.411600 0.16236535E+04 0.50577711E+05 21.137702 14.802418 0.162954 1.884667 0.997791 51.807776 146.558856 0.388541 0.506061 -1.063420 0.009049 -0.005553 -0.008902 0.013856 0.017682 -0.022405 -0.012879 -0.094805 0.412589 -0.120885 -0.019891 0.140776 33.036327 62.272976 -12.229682 3.895436 17.503184 -3.854415 19.332821 0.418760 15 Cu 18.897147 32.158401 8.781325 0.549054 109.472823 0.15786749E+04 0.48816083E+05 20.833837 14.593827 0.224091 1.904281 0.997815 51.104422 143.880773 0.391524 0.505914 -1.063854 -0.009225 0.019977 0.035674 0.041914 0.053901 -0.048011 0.032984 0.204159 -0.082183 -0.122921 -0.015670 0.138592 32.693370 23.782640 -8.680158 8.324640 34.291667 -24.592303 40.005802 0.471855 16 Cu 36.954935 3.301661 5.576905 0.825187 51.207489 0.76493505E+03 0.19407179E+05 12.016577 9.542645 1.079811 2.270358 0.996415 40.347562 97.423419 0.540784 0.446421 -1.116170 0.095801 -0.063086 -0.118366 0.164828 0.032657 0.064834 -0.045245 -0.013139 -0.054641 -0.100217 0.041370 0.058847 16.269847 16.674831 4.290989 4.908121 18.853370 -3.296795 13.281341 -0.646220 17 Cu 35.457206 4.392518 7.439611 0.843493 50.796734 0.75235064E+03 0.19012113E+05 11.966729 9.466879 1.054822 2.267707 0.996312 40.043646 96.550677 0.542590 0.446709 -1.115802 -0.089218 0.066792 0.118181 0.162443 0.031185 0.068461 -0.047399 -0.027352 -0.062137 -0.105472 0.044273 0.061199 16.164544 16.134638 3.595675 4.935201 18.893841 -3.551523 13.465153 0.661143 18 Cu 22.087477 31.045088 8.923521 0.515068 115.854151 0.16515610E+04 0.51674764E+05 21.570367 14.922165 0.167391 1.882031 0.997822 52.174922 147.999159 0.387188 0.505592 -1.063501 0.005973 0.016542 0.016073 0.023826 -0.095939 0.075131 0.003604 -0.024944 -0.173395 -0.126017 -0.011911 0.137928 34.472311 41.133107 11.283374 -21.680790 24.854848 -16.250365 37.428978 0.480528 19 Cu 20.465111 8.563602 6.360457 0.512211 112.422989 0.16238056E+04 0.50583785E+05 21.139330 14.803300 0.162919 1.884653 0.997790 51.808737 146.564941 0.388521 0.506074 -1.063410 -0.009031 0.005571 -0.008904 0.013852 0.017677 0.022449 0.012904 -0.094768 0.412687 -0.120888 -0.019931 0.140820 33.039527 62.279250 -12.231007 -3.896235 17.504536 3.854964 19.334794 0.418759 20 Cu 22.659718 9.398464 8.781325 0.549084 109.483594 0.15787779E+04 0.48820253E+05 20.835508 14.594577 0.224098 1.904287 0.997815 51.104389 143.883948 0.391502 0.505933 -1.063840 0.009211 -0.019973 0.035649 0.041888 0.053927 0.048003 -0.032898 0.204219 -0.082257 -0.122882 -0.015760 0.138642 32.696966 23.785562 -8.681751 -8.326407 34.294696 24.595246 40.010639 0.471851 21 Cu 17.476612 16.176294 23.924287 0.825046 51.214449 0.76505862E+03 0.19411167E+05 12.017831 9.543558 1.079383 2.270205 0.996413 40.349799 97.432107 0.540744 0.446434 -1.116158 0.063089 0.095827 0.118396 0.164865 -0.032648 -0.045229 -0.064833 0.013099 -0.054668 -0.100202 0.041352 0.058850 16.271729 18.855886 -4.291325 -3.297581 16.676482 -4.908612 13.282820 0.655322 22 Cu 16.385755 14.678594 22.061581 0.843884 50.764715 0.75180620E+03 0.18994598E+05 11.961034 9.462793 1.055850 2.268116 0.996315 40.035188 96.515438 0.542773 0.446647 -1.115860 -0.066785 -0.089234 -0.118160 0.162433 -0.031189 -0.047383 -0.068467 0.027325 -0.062068 -0.105462 0.044264 0.061198 16.156185 18.883999 -3.593295 -3.549754 16.126152 -4.932290 13.458403 -0.652435 23 Cu -10.266815 1.308887 20.577671 0.515065 115.864556 0.16516629E+04 0.51678868E+05 21.571815 14.922777 0.167437 1.882039 0.997821 52.175605 148.003519 0.387173 0.505602 -1.063493 -0.016534 0.005978 -0.016062 0.023814 0.095949 0.003632 -0.075081 0.024949 -0.173414 -0.125995 -0.011918 0.137913 34.475642 24.856990 -11.285138 -16.252451 41.136683 21.683740 37.433251 0.480525 24 Cu 12.214671 -0.313518 23.140735 0.512201 112.420790 0.16237631E+04 0.50582075E+05 21.138946 14.803008 0.163015 1.884679 0.997790 51.808652 146.563645 0.388529 0.506068 -1.063415 -0.005563 -0.009027 0.008916 0.013854 -0.017664 0.012926 -0.022392 0.094757 0.412712 -0.120874 -0.019948 0.140821 33.039021 17.504197 12.230763 3.854803 62.278526 3.895995 19.334342 0.418759 25 Cu 11.379809 1.881126 20.719867 0.549073 109.485189 0.15787937E+04 0.48820931E+05 20.835803 14.594721 0.224154 1.904302 0.997815 51.104597 143.885475 0.391497 0.505938 -1.063836 0.019987 0.009219 -0.035664 0.041909 -0.053891 -0.032891 -0.047983 -0.204210 -0.082152 -0.122859 -0.015743 0.138601 32.697601 34.295572 8.681635 24.596006 23.785579 8.326270 40.011653 0.471856 26 Cu 24.080020 -16.176662 23.924287 0.825194 51.205673 0.76490093E+03 0.19406074E+05 12.016227 9.542376 1.079866 2.270384 0.996415 40.347114 97.421381 0.540797 0.446415 -1.116175 -0.063044 -0.095817 0.118378 0.164830 -0.032650 0.045209 0.064855 0.013109 -0.054668 -0.100208 0.041347 0.058862 16.269282 18.852987 -4.290873 3.296888 16.673988 4.907694 13.280871 -0.646223 27 Cu 25.170905 -14.678933 22.061581 0.843513 50.795643 0.75233054E+03 0.19011481E+05 11.966567 9.466762 1.054767 2.267698 0.996312 40.043208 96.549346 0.542592 0.446710 -1.115801 0.066778 0.089220 -0.118186 0.162442 -0.031186 0.047415 0.068458 0.027350 -0.062225 -0.105486 0.044287 0.061199 16.164237 18.893685 -3.595680 3.551605 16.134147 4.934888 13.464879 0.661147 28 Cu 10.266499 -1.309204 20.577671 0.515081 115.871547 0.16517202E+04 0.51681259E+05 21.572902 14.923197 0.167476 1.882057 0.997822 52.175649 148.005903 0.387160 0.505613 -1.063485 0.016534 -0.005983 -0.016069 0.023820 0.095965 -0.003562 0.075123 0.024934 -0.173452 -0.126003 -0.011967 0.137971 34.478313 24.858244 -11.286028 16.253484 41.140849 -21.686008 37.435846 0.480528 29 Cu -12.215027 0.313162 23.140735 0.512213 112.410215 0.16236548E+04 0.50577744E+05 21.137502 14.802408 0.162995 1.884678 0.997790 51.807840 146.558868 0.388542 0.506060 -1.063421 0.005558 0.009032 0.008899 0.013844 -0.017680 -0.012872 0.022445 0.094805 0.412679 -0.120905 -0.019906 0.140811 33.035656 17.502943 12.229302 -3.854459 62.271207 -3.895516 19.332817 0.418759 30 Cu -11.380128 -1.881445 20.719867 0.549059 109.466740 0.15785807E+04 0.48812311E+05 20.832874 14.593220 0.224141 1.904300 0.997815 51.103626 143.876003 0.391541 0.505902 -1.063863 -0.020000 -0.009247 -0.035633 0.041895 -0.053932 0.032983 0.048026 -0.204144 -0.082199 -0.122933 -0.015673 0.138605 32.691692 34.289656 8.680014 -24.590709 23.781915 -8.324561 40.003503 0.471854 31 Cu 16.176294 24.080020 23.924287 0.825077 51.211851 0.76501397E+03 0.19409725E+05 12.017343 9.543213 1.079615 2.270284 0.996415 40.349180 97.429403 0.540761 0.446428 -1.116164 0.095843 -0.063057 0.118397 0.164863 0.032655 -0.064836 0.045198 -0.013058 -0.054704 -0.100189 0.041342 0.058847 16.270934 16.675475 4.291138 -4.908119 18.855167 3.297575 13.282159 0.655601 32 Cu 14.678594 25.170905 22.061581 0.843802 50.772244 0.75193353E+03 0.18998707E+05 11.962405 9.463780 1.055572 2.268011 0.996315 40.037064 96.523685 0.542726 0.446664 -1.115843 -0.089254 0.066775 -0.118151 0.162434 0.031191 -0.068469 0.047386 -0.027310 -0.062138 -0.105470 0.044276 0.061194 16.158140 16.127813 3.593885 -4.932680 18.886629 3.550449 13.459979 -0.652058 33 Cu 1.308887 10.266499 20.577671 0.515071 115.882378 0.16518603E+04 0.51686869E+05 21.574391 14.924005 0.167356 1.882015 0.997822 52.176773 148.012099 0.387142 0.505625 -1.063476 0.005984 0.016544 -0.016057 0.023819 -0.095966 -0.075068 -0.003559 -0.024927 -0.173527 -0.125960 -0.012004 0.137964 34.481123 41.143719 11.287221 21.688124 24.860218 16.255222 37.439431 0.480531 34 Cu -0.313518 -12.215027 23.140735 0.512215 112.411867 0.16236578E+04 0.50577877E+05 21.137727 14.802431 0.162958 1.884667 0.997791 51.807863 146.559134 0.388541 0.506061 -1.063421 -0.009049 0.005554 0.008901 0.013855 0.017682 -0.022404 -0.012880 -0.094802 0.412588 -0.120883 -0.019892 0.140775 33.036369 62.273049 -12.229704 3.895445 17.503209 -3.854426 19.332849 0.418759 35 Cu 1.881126 -11.380128 20.719867 0.549054 109.472600 0.15786709E+04 0.48815933E+05 20.833829 14.593822 0.224090 1.904281 0.997815 51.104305 143.880451 0.391524 0.505915 -1.063853 0.009226 -0.019976 -0.035673 0.041914 0.053902 -0.048011 0.032987 0.204158 -0.082182 -0.122923 -0.015668 0.138591 32.693374 23.782618 -8.680147 8.324633 34.291672 -24.592321 40.005832 0.471856 36 Cu -16.176662 17.476612 23.924287 0.825076 51.213914 0.76504601E+03 0.19410751E+05 12.017695 9.543445 1.079543 2.270253 0.996414 40.349523 97.430939 0.540751 0.446431 -1.116161 -0.095822 0.063098 0.118391 0.164862 0.032645 0.064818 -0.045239 -0.013144 -0.054633 -0.100195 0.041361 0.058833 16.271507 16.676574 4.291515 4.908722 18.855331 -3.297133 13.282615 0.655621 37 Cu -14.678933 16.385755 22.061581 0.843792 50.773265 0.75194687E+03 0.18999119E+05 11.962535 9.463841 1.055688 2.268044 0.996315 40.037300 96.524300 0.542726 0.446662 -1.115845 0.089216 -0.066810 -0.118172 0.162443 0.031180 0.068468 -0.047380 -0.027341 -0.062160 -0.105466 0.044273 0.061192 16.158393 16.128566 3.594117 4.933184 18.886410 -3.549982 13.460204 -0.652063 38 Cu -1.309204 -10.266815 20.577671 0.515070 115.853866 0.16515565E+04 0.51674577E+05 21.570317 14.922132 0.167395 1.882032 0.997822 52.174923 147.999032 0.387189 0.505591 -1.063502 -0.005973 -0.016542 -0.016073 0.023825 -0.095940 0.075130 0.003603 -0.024944 -0.173396 -0.126016 -0.011912 0.137928 34.472234 41.132987 11.283346 -21.680742 24.854798 -16.250338 37.428918 0.480526 39 Cu 0.313162 12.214671 23.140735 0.512210 112.423349 0.16238110E+04 0.50583995E+05 21.139375 14.803325 0.162918 1.884653 0.997790 51.808803 146.565209 0.388521 0.506074 -1.063410 0.009030 -0.005571 0.008903 0.013851 0.017677 0.022448 0.012904 -0.094768 0.412682 -0.120887 -0.019931 0.140818 33.039610 62.279417 -12.231036 -3.896238 17.504574 3.854975 19.334839 0.418763 40 Cu -1.881445 11.379809 20.719867 0.549082 109.484114 0.15787851E+04 0.48820541E+05 20.835593 14.594626 0.224094 1.904286 0.997815 51.104409 143.884191 0.391501 0.505934 -1.063839 -0.009211 0.019973 -0.035649 0.041888 0.053927 0.048003 -0.032898 0.204218 -0.082256 -0.122882 -0.015759 0.138641 32.697132 23.785668 -8.681806 -8.326464 34.294871 24.595392 40.010857 0.471855 41 Cu 40.312783 7.922842 0.000000 0.879982 49.592226 0.69533792E+03 0.17213571E+05 11.685072 9.032459 1.106114 2.296357 0.996690 39.180581 93.236777 0.562320 0.439995 -1.121012 0.039287 -0.144092 0.000032 0.149352 0.028672 -0.000007 0.000002 0.183505 0.122939 -0.116618 0.040980 0.075638 16.069679 19.372260 2.154197 0.000432 7.486580 0.000019 21.350196 0.650406 42 Cu 39.893473 10.524726 0.000000 0.835967 51.109889 0.76480871E+03 0.19418768E+05 12.047934 9.571180 1.012457 2.251921 0.996217 40.258029 97.499842 0.537066 0.449169 -1.113564 -0.022931 0.151233 0.000016 0.152962 0.035128 0.000017 -0.000012 0.174156 0.114214 -0.112932 0.038071 0.074861 16.206502 19.985132 2.115806 0.000555 7.975877 0.000048 20.658497 -0.652745 43 Cu 1.244217 33.634158 0.000000 0.879931 49.595540 0.69539113E+03 0.17215251E+05 11.685676 9.032882 1.105942 2.296294 0.996689 39.181484 93.240503 0.562299 0.440002 -1.121005 -0.039290 0.144103 -0.000032 0.149364 0.028668 0.000001 0.000002 0.183493 0.122923 -0.116608 0.040974 0.075634 16.070576 19.373361 2.154330 0.000351 7.486934 0.000006 21.351433 0.649809 44 Cu 1.663527 31.032274 0.000000 0.836112 51.098786 0.76461322E+03 0.19412453E+05 12.045964 9.569733 1.012857 2.252080 0.996218 40.254908 97.487076 0.537129 0.449148 -1.113584 0.022931 -0.151235 -0.000010 0.152964 0.035127 -0.000012 -0.000020 0.174153 0.114229 -0.112933 0.038076 0.074856 16.203638 19.981556 2.115402 0.000366 7.974630 0.000020 20.654729 -0.653411 45 Cu 7.922842 1.244217 0.000000 0.879990 49.592793 0.69534490E+03 0.17213795E+05 11.685187 9.032525 1.106200 2.296373 0.996690 39.180634 93.237181 0.562316 0.439997 -1.121010 -0.144101 -0.039305 -0.000018 0.149366 -0.028701 -0.000002 -0.000025 -0.183538 0.122990 -0.116651 0.040997 0.075654 16.069868 7.486642 -2.154240 -0.000093 19.372507 0.000363 21.350454 0.650091 46 Cu 10.524726 1.663527 0.000000 0.836063 51.103924 0.76470170E+03 0.19415325E+05 12.046931 9.570433 1.012510 2.251969 0.996217 40.256034 97.492413 0.537095 0.449161 -1.113571 0.151228 0.022929 0.000002 0.152956 -0.035146 0.000012 0.000026 -0.174165 0.114270 -0.112952 0.038090 0.074862 16.205061 7.975231 -2.115586 -0.000120 19.983353 0.000389 20.656600 -0.653084 47 Cu 33.634158 40.312783 0.000000 0.879991 49.592696 0.69534370E+03 0.17213758E+05 11.685176 9.032521 1.106204 2.296375 0.996691 39.180585 93.237058 0.562316 0.439997 -1.121010 0.144100 0.039305 0.000017 0.149364 -0.028694 -0.000003 -0.000018 -0.183543 0.122987 -0.116651 0.040996 0.075655 16.069847 7.486625 -2.154200 -0.000079 19.372486 0.000280 21.350431 0.650121 48 Cu 31.032274 39.893473 0.000000 0.836050 51.104899 0.76471876E+03 0.19415875E+05 12.047097 9.570554 1.012479 2.251956 0.996217 40.256340 97.493588 0.537090 0.449163 -1.113570 -0.151223 -0.022958 -0.000007 0.152956 -0.035124 0.000021 -0.000003 -0.174183 0.114258 -0.112951 0.038086 0.074865 16.205303 7.975350 -2.115651 -0.000083 19.983628 0.000199 20.656931 -0.653067 49 H 5.776346 2.958781 10.059906 0.143795 1.103148 0.81451142E+01 0.80160830E+02 1.735678 1.643317 -1.354982 2.238771 0.995815 3.560303 9.914026 0.500569 1.243303 -0.715506 0.001302 0.036702 0.014034 0.039315 -0.001553 -0.002046 0.001756 -0.019737 -0.021564 -0.008835 -0.004925 0.013760 1.797128 1.446337 -0.012426 0.233812 2.028828 0.207915 1.916218 -0.000260 50 H 4.525504 0.739661 6.909179 0.134166 1.133504 0.84778136E+01 0.83351871E+02 1.709120 1.635278 -1.179438 2.329653 0.996607 3.334809 8.953707 0.526677 1.182853 -0.732496 -0.020735 -0.002605 -0.038741 0.044019 0.000799 0.009936 0.001846 0.004676 0.035599 -0.008536 -0.008350 0.016885 1.746285 1.508536 -0.042613 0.287104 1.746601 0.045264 1.983717 0.000467 51 H 6.395545 -1.047314 10.030405 0.136177 1.142043 0.84261857E+01 0.82291426E+02 1.690897 1.609933 -1.041094 2.393484 0.997934 3.224946 8.485317 0.543709 1.153495 -0.740932 0.012686 -0.033029 0.013659 0.037926 -0.004710 0.009366 -0.006259 -0.011130 0.009283 -0.012727 -0.001745 0.014472 1.729252 1.424467 -0.164689 0.168997 2.069379 -0.076478 1.693910 -0.000289 52 H 8.323761 3.590418 13.841959 0.125091 1.280096 0.94002101E+01 0.94190938E+02 1.820978 1.698095 -1.048336 2.385077 0.997922 3.290936 8.722862 0.531394 1.150317 -0.742689 0.008342 0.038791 -0.016839 0.043104 0.014621 -0.000247 -0.001664 -0.026851 -0.009771 -0.018234 -0.003350 0.021584 1.888053 1.507111 0.117173 0.090102 2.187244 -0.436361 1.969804 0.000009 53 H 9.254621 3.274569 15.966045 0.122771 1.318508 0.97141645E+01 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0.10953810E+03 1.975833 1.826016 -1.145800 2.332872 0.996616 3.495000 9.578801 0.499100 1.183578 -0.733734 -0.011244 -0.024378 0.031688 0.041531 0.005833 -0.017203 -0.008273 0.008412 -0.001629 -0.016053 -0.006908 0.022961 2.068928 1.927750 -0.192074 0.065854 2.120662 -0.617646 2.158372 -0.000034 109 H 17.645071 36.881806 4.112466 0.125363 1.284876 0.93942580E+01 0.94229147E+02 1.844578 1.714362 -0.840020 2.487962 0.999107 3.235526 8.614074 0.520486 1.173205 -0.738155 0.034435 0.005357 -0.020720 0.040544 0.000245 -0.008496 -0.014719 0.012272 0.002540 -0.019118 0.002282 0.016836 1.918289 2.470887 -0.060531 -0.355218 1.563251 -0.118820 1.720728 -0.000009 110 H 15.870592 38.236569 3.422138 0.127051 1.280551 0.93627763E+01 0.93793975E+02 1.824419 1.696409 -1.074980 2.372212 0.997844 3.306380 8.784682 0.530454 1.152625 -0.741749 0.010741 0.025472 -0.032828 0.042917 0.007194 -0.013939 -0.010550 0.008057 0.014464 -0.012992 -0.009765 0.022757 1.900604 1.716712 -0.082228 -0.025047 1.938845 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-0.143380 -0.068604 1.182727 0.215284 1.373987 0.000020 240 H -9.279873 -14.495276 25.306122 0.280978 0.681915 0.44532432E+01 0.37699882E+02 1.284367 1.234983 -1.042613 2.477894 0.999904 2.565639 6.633765 0.563334 1.284330 -0.709471 0.024268 -0.004144 0.025705 0.035593 0.003982 0.009821 -0.009803 0.013840 0.018192 -0.017685 0.001822 0.015863 1.334256 1.591280 0.126252 0.054545 1.139319 -0.130279 1.272169 -0.000009 241 C 5.427285 -1.688520 7.663820 0.589208 23.184347 0.25639812E+03 0.53307278E+04 7.603239 5.691546 -0.004806 2.058128 0.999550 22.208092 61.850239 0.621810 0.473780 -1.021083 -0.002999 -0.049501 -0.022027 0.054264 0.028339 -0.068757 -0.050140 0.140266 0.006474 -0.096935 -0.028471 0.125406 9.940837 5.499927 -0.115368 1.313927 15.660413 4.471698 8.662171 -0.000120 242 C 4.544614 3.282112 7.724592 0.584303 23.863339 0.26492345E+03 0.55460332E+04 7.721788 5.767481 0.014361 2.061052 0.999665 22.334650 62.154417 0.621385 0.470851 -1.023990 -0.026680 0.041994 -0.018477 0.053073 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1.931666 0.999422 29.827978 86.387250 0.610937 0.423870 -1.058076 0.002286 -0.001546 0.016373 0.016603 0.009553 -0.000880 -0.000545 0.069592 0.053439 -0.044993 0.017721 0.027272 12.261305 6.411211 -2.296485 1.826973 20.982693 0.645648 9.390010 -0.001615 246 C 5.439331 -0.348728 8.367718 0.003996 40.926662 0.42299144E+03 0.97794858E+04 10.261895 6.769421 0.011948 2.007827 0.999263 26.793200 73.958955 0.652107 0.406259 -1.081424 -0.005526 0.033923 0.023094 0.041408 0.004601 0.017379 -0.005052 0.006096 0.011739 -0.018396 -0.001557 0.019954 14.708843 6.785878 -0.426027 2.756273 23.427551 6.071320 13.913100 -0.000372 247 C 6.057690 -0.262714 9.609718 -0.221093 38.622939 0.45647463E+03 0.10835186E+05 9.871387 7.068307 0.073088 1.981687 0.999576 30.310227 86.817682 0.628696 0.410436 -1.070832 -0.010548 -0.020688 -0.024272 0.033591 -0.017617 -0.004873 -0.032934 0.017894 -0.009398 -0.043227 0.011381 0.031846 12.993651 6.941671 1.243234 4.194598 15.194594 6.356712 16.844687 0.000995 248 C 6.182772 0.969862 10.239864 0.274656 35.607550 0.33094429E+03 0.72407091E+04 9.573448 6.131875 0.021659 2.037284 0.998976 24.112371 66.069426 0.657078 0.426052 -1.062050 0.026526 0.015110 0.070024 0.076389 -0.000076 0.045445 0.014183 -0.025983 0.104191 -0.054587 -0.005947 0.060535 14.093157 7.960048 0.050229 6.829432 12.178200 2.792580 22.141222 0.000964 249 C 6.912081 2.052821 12.342709 0.476402 30.610195 0.28789115E+03 0.61146685E+04 8.950382 5.901055 0.006324 2.051107 0.999450 22.770603 62.523601 0.635769 0.453589 -1.040148 -0.022877 0.009637 -0.061982 0.066768 0.028350 -0.019698 0.012102 0.100764 -0.014745 -0.060563 -0.003538 0.064101 13.590224 7.984969 0.279999 7.360348 9.509876 1.368936 23.275827 0.000029 250 C 7.446493 1.757756 13.710974 -0.025192 42.778634 0.44449480E+03 0.10423314E+05 10.668691 6.977880 -0.095591 1.966753 0.999221 27.524755 76.963569 0.635851 0.410782 -1.076522 0.007893 0.005261 0.050641 0.051522 -0.008802 0.003304 0.000039 -0.002812 0.008604 -0.010827 0.002477 0.008350 17.074425 10.972314 0.991295 10.151930 10.324183 -1.822030 29.926777 0.000496 251 C 8.192437 2.770911 14.301588 -0.095473 36.086723 0.41789849E+03 0.97392311E+04 9.588571 6.846775 -0.006968 1.971055 0.999603 29.110371 83.632961 0.624769 0.420661 -1.060300 -0.004321 -0.013310 0.021501 0.025654 0.010043 -0.018211 -0.005488 -0.026768 -0.062954 -0.032280 0.002336 0.029943 13.186189 9.311693 1.298799 7.133945 9.574825 -0.986729 20.672051 -0.000002 252 C 8.744304 2.582648 15.563059 -0.116856 36.251627 0.41482002E+03 0.96439064E+04 9.584472 6.795902 0.125619 2.017655 0.999652 29.004855 83.066891 0.631026 0.417509 -1.062927 -0.015915 -0.004439 -0.015534 0.022678 0.016313 0.003709 0.010785 -0.018649 -0.051620 -0.020311 -0.009738 0.030049 13.177473 8.654976 0.353690 6.391431 10.237022 -3.358114 20.640421 0.000487 253 C 8.549812 1.381230 16.234506 0.045527 44.769535 0.41231193E+03 0.95173006E+04 11.121539 6.786225 -0.095468 1.980898 0.999277 26.650460 74.664885 0.633514 0.418853 -1.068074 -0.005571 0.006545 -0.015340 0.017584 -0.002582 0.015105 0.003368 -0.005953 0.039614 -0.018116 -0.002760 0.020876 18.973241 12.530292 -0.581367 12.136786 11.359094 -5.176317 33.030336 0.000410 254 C 7.804284 0.368075 15.643892 -0.116261 38.234725 0.42692731E+03 0.10018314E+05 10.010576 6.938057 -0.047347 1.958456 0.999441 29.489178 85.440047 0.617323 0.422818 -1.057323 -0.003895 0.011509 -0.022702 0.025749 0.005361 -0.009888 -0.011307 -0.027825 -0.062232 -0.026616 -0.002164 0.028779 14.585322 10.620599 1.027577 8.803718 9.352195 -1.482942 23.783172 0.000510 255 C 7.252001 0.555922 14.382421 -0.131586 37.339000 0.42811888E+03 0.10008139E+05 9.695214 6.861369 0.147478 2.010753 0.999769 29.442705 83.900929 0.635373 0.412371 -1.068755 0.007658 0.012032 0.031817 0.034867 0.027389 0.009147 0.012640 -0.037580 -0.066600 -0.026636 -0.021094 0.047730 13.627782 9.122683 0.619901 7.134825 9.320620 -2.590304 22.440043 -0.000083 256 C 9.104588 1.096970 17.553799 0.243290 43.301628 0.34800879E+03 0.77762617E+04 11.339336 6.446567 -0.199557 1.963173 0.999125 25.258885 71.915685 0.612107 0.447814 -1.040018 0.005220 -0.003778 0.012879 0.014401 -0.011793 -0.029662 -0.009066 0.074322 -0.021977 -0.042368 -0.013109 0.055477 21.029061 14.220927 -2.244658 15.477352 10.323587 -5.583848 38.542670 0.004893 257 C 3.169512 7.370509 5.284844 0.588591 23.469538 0.25872997E+03 0.53886198E+04 7.654475 5.710785 0.002541 2.059873 0.999560 22.219399 61.831649 0.622156 0.472690 -1.022198 0.022674 -0.042341 0.026605 0.054906 0.018524 -0.075381 0.027952 0.157597 -0.023381 -0.098312 -0.027084 0.125396 10.016982 6.573729 -2.691044 2.961998 14.214695 -4.380564 9.262522 -0.000018 258 C 0.285899 9.514046 1.760041 0.586537 23.866133 0.26178424E+03 0.54642979E+04 7.732340 5.735432 0.013062 2.063836 0.999610 22.202636 61.707367 0.622723 0.471216 -1.023737 -0.025322 -0.005358 -0.048531 0.055002 0.014494 -0.105751 -0.016869 0.040163 0.009056 -0.095328 -0.024947 0.120276 10.138830 10.767720 0.572727 6.791398 7.275123 0.912634 12.373646 0.000743 259 C 1.762821 8.480926 3.496481 -0.136792 36.799860 0.44461806E+03 0.10526124E+05 9.695945 7.090815 -0.101822 1.934185 0.999379 29.855432 86.514378 0.610082 0.424069 -1.057924 0.016012 0.011915 -0.001006 0.019984 0.012930 -0.033010 0.021758 -0.007329 -0.010314 -0.047296 0.014995 0.032301 12.333712 11.159111 -2.306114 6.913483 12.408239 -3.864840 13.433787 -0.001088 260 C 2.700339 8.580239 4.518403 0.007753 40.846847 0.41935860E+03 0.96748723E+04 10.245625 6.741390 0.007975 2.008412 0.999178 26.688198 73.597222 0.653284 0.406391 -1.081307 -0.007919 0.032377 -0.024460 0.041344 0.003798 0.003239 0.015551 -0.015803 -0.004185 -0.012762 -0.008058 0.020820 14.664970 10.100662 -2.950543 5.635536 21.183069 -6.122877 12.711181 -0.000385 261 C 3.177410 9.826946 4.904868 -0.221805 38.559991 0.45549959E+03 0.10804091E+05 9.846170 7.052537 0.083161 1.984616 0.999590 30.298265 86.694543 0.630626 0.409481 -1.071671 0.000770 -0.034925 0.004660 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2.021393 0.999170 26.602425 73.206184 0.658103 0.404314 -1.083023 0.029659 0.011817 0.020528 0.037957 -0.009867 -0.003580 0.000340 -0.029000 -0.005937 -0.017273 -0.001349 0.018622 14.437259 14.309293 1.313947 9.750895 12.764136 0.217644 16.238348 -0.001219 265 C 3.100535 13.437839 4.239911 0.477492 30.658272 0.28288908E+03 0.59818865E+04 8.942703 5.841772 0.066271 2.070929 0.999517 22.688528 62.151342 0.640294 0.452381 -1.040889 -0.032859 -0.050244 -0.026044 0.065440 -0.007561 -0.053420 0.013972 -0.012923 0.032985 -0.055277 -0.003132 0.058409 13.559044 10.212796 7.038531 3.256067 22.735303 1.976510 7.729032 0.000017 266 C 4.017694 14.517901 4.774473 -0.026637 42.266236 0.44570679E+03 0.10450517E+05 10.563090 6.974708 -0.045737 1.981812 0.999350 27.516047 76.734643 0.638239 0.409293 -1.078359 0.026179 0.042103 0.006183 0.049962 0.003382 0.005459 0.004735 0.005719 -0.004232 -0.006771 -0.002854 0.009626 16.665086 14.321740 10.315579 5.616505 25.128330 4.258561 10.545187 0.000063 267 C 4.911577 14.340029 5.824125 -0.130424 37.317181 0.42805099E+03 0.10007099E+05 9.692389 6.861575 0.137808 2.006755 0.999742 29.467910 84.000917 0.635199 0.412461 -1.068596 0.014479 0.030381 -0.000495 0.033658 -0.015473 0.009582 -0.032907 -0.035614 0.008039 -0.026263 -0.021787 0.048050 13.553306 12.437015 7.649302 4.964858 18.609891 3.337317 9.613012 0.000034 268 C 5.717780 15.394743 6.236552 -0.116138 38.379492 0.42911406E+03 0.10086932E+05 10.054071 6.962890 -0.060497 1.954271 0.999403 29.552056 85.818892 0.615010 0.423680 -1.056321 -0.020439 -0.010928 -0.011188 0.025737 -0.018789 0.009231 -0.009812 0.020790 0.047423 -0.029717 0.001909 0.027808 14.617265 12.866976 8.693681 4.696337 21.516908 3.367688 9.467912 0.000160 269 C 5.630099 16.626913 5.599326 0.051103 44.677047 0.41409177E+03 0.95671233E+04 11.106476 6.804150 -0.083514 1.985066 0.999207 26.640889 74.632439 0.632323 0.419259 -1.067990 -0.011792 -0.006056 -0.007588 0.015274 0.019489 0.002385 0.000342 -0.024362 -0.011277 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11.135155 6.694807 -0.098823 1.981743 0.999311 26.486688 74.156004 0.636777 0.419347 -1.066948 0.019258 0.003678 0.002109 0.019719 0.009777 -0.008098 -0.005535 0.012356 -0.002176 -0.011338 -0.005905 0.017243 19.153176 36.836367 6.877060 -6.011900 10.644767 -4.045703 9.978394 0.000481 430 C 26.650460 34.176432 5.781644 -0.111014 38.341884 0.42441570E+03 0.99465257E+04 10.029597 6.913508 -0.046897 1.960136 0.999454 29.401191 85.181302 0.618856 0.422315 -1.057443 0.025693 0.000845 0.004123 0.026035 -0.017056 0.017433 -0.004002 -0.015504 0.007418 -0.026225 0.000475 0.025750 14.696294 24.571792 5.857313 -5.074413 10.116383 -4.192542 9.400707 0.000272 431 C 27.932911 34.584525 5.440020 -0.136501 37.512502 0.42925743E+03 0.10043227E+05 9.722041 6.867298 0.138682 2.005483 0.999752 29.566447 84.338663 0.635427 0.411989 -1.068811 -0.022641 -0.010144 0.023167 0.033945 -0.006947 0.007643 -0.033878 -0.041163 0.030226 -0.027187 -0.021044 0.048231 13.710211 23.592049 4.604772 -3.772316 9.111169 -3.397638 8.427414 0.000067 432 C 25.116997 32.809198 7.001223 0.246531 43.805390 0.33947491E+03 0.75423382E+04 11.406240 6.366547 -0.194092 1.966410 0.999258 25.108625 71.398307 0.615710 0.447746 -1.039547 -0.014294 0.001047 0.003704 0.014803 -0.008374 -0.005332 0.042040 -0.034996 -0.009266 -0.035538 -0.017331 0.052869 21.341838 43.309986 9.176023 -8.593953 10.270930 -3.684532 10.444599 0.004314 433 C 15.350988 22.466793 21.837372 0.589207 23.184354 0.25639796E+03 0.53307240E+04 7.603243 5.691544 -0.004797 2.058132 0.999550 22.208097 61.850261 0.621810 0.473780 -1.021083 0.002997 0.049498 0.022031 0.054263 0.028337 -0.068756 -0.050139 0.140269 0.006470 -0.096935 -0.028470 0.125405 9.940852 5.499928 -0.115389 1.313918 15.660459 4.471711 8.662169 -0.000116 434 C 16.233659 17.496161 21.776600 0.584302 23.863366 0.26492378E+03 0.55460426E+04 7.721799 5.767488 0.014358 2.061051 0.999665 22.334654 62.154462 0.621384 0.470851 -1.023989 0.026681 -0.041997 0.018473 0.053074 0.029592 -0.071844 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19.808411 19.261328 0.274656 35.607570 0.33094428E+03 0.72407102E+04 9.573458 6.131878 0.021659 2.037284 0.998976 24.112372 66.069474 0.657077 0.426053 -1.062050 -0.026526 -0.015111 -0.070024 0.076389 -0.000076 0.045445 0.014183 -0.025982 0.104191 -0.054587 -0.005947 0.060535 14.093183 7.960060 0.050234 6.829448 12.178213 2.792601 22.141275 0.000964 441 C 13.866192 18.725452 17.158483 0.476402 30.610226 0.28789126E+03 0.61146726E+04 8.950395 5.901060 0.006323 2.051107 0.999450 22.770612 62.523681 0.635768 0.453589 -1.040148 0.022877 -0.009637 0.061982 0.066768 0.028350 -0.019698 0.012102 0.100765 -0.014746 -0.060563 -0.003538 0.064101 13.590256 7.984985 0.280001 7.360370 9.509890 1.368941 23.275894 0.000029 442 C 13.331780 19.020517 15.790218 -0.025192 42.778666 0.44449485E+03 0.10423317E+05 10.668700 6.977882 -0.095591 1.966753 0.999221 27.524756 76.963595 0.635851 0.410782 -1.076522 -0.007893 -0.005261 -0.050641 0.051522 -0.008802 0.003304 0.000039 -0.002812 0.008603 -0.010827 0.002477 0.008350 17.074455 10.972328 0.991293 10.151952 10.324192 -1.822035 29.926845 0.000496 443 C 12.585836 18.007362 15.199604 -0.095473 36.086760 0.41789893E+03 0.97392440E+04 9.588578 6.846780 -0.006970 1.971055 0.999603 29.110383 83.633004 0.624769 0.420662 -1.060300 0.004321 0.013311 -0.021501 0.025654 0.010043 -0.018211 -0.005488 -0.026768 -0.062954 -0.032279 0.002336 0.029943 13.186205 9.311704 1.298801 7.133958 9.574830 -0.986723 20.672081 -0.000002 444 C 12.033969 18.195625 13.938133 -0.116856 36.251636 0.41482010E+03 0.96439088E+04 9.584474 6.795902 0.125619 2.017655 0.999652 29.004859 83.066905 0.631026 0.417509 -1.062927 0.015915 0.004439 0.015534 0.022678 0.016313 0.003709 0.010785 -0.018649 -0.051620 -0.020311 -0.009738 0.030049 13.177477 8.654979 0.353693 6.391434 10.237025 -3.358111 20.640427 0.000486 445 C 12.228461 19.397043 13.266686 0.045527 44.769538 0.41231187E+03 0.95172992E+04 11.121541 6.786225 -0.095467 1.980898 0.999277 26.650458 74.664887 0.633514 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43.301618 0.34800865E+03 0.77762585E+04 11.339336 6.446567 -0.199557 1.963173 0.999125 25.258884 71.915697 0.612107 0.447815 -1.040017 -0.005220 0.003778 -0.012879 0.014401 -0.011793 -0.029662 -0.009066 0.074322 -0.021977 -0.042368 -0.013109 0.055477 21.029068 14.220932 -2.244656 15.477360 10.323586 -5.583843 38.542686 0.004892 449 C 17.608761 13.407764 24.216348 0.588591 23.469485 0.25872974E+03 0.53886132E+04 7.654463 5.710784 0.002532 2.059871 0.999560 22.219365 61.831524 0.622156 0.472690 -1.022198 -0.022672 0.042338 -0.026609 0.054906 0.018523 -0.075383 0.027950 0.157594 -0.023375 -0.098310 -0.027086 0.125396 10.016946 6.573695 -2.691010 2.961964 14.214666 -4.380523 9.262478 -0.000021 450 C 20.492374 11.264227 27.741151 0.586537 23.866100 0.26178439E+03 0.54643013E+04 7.732335 5.735438 0.013049 2.063833 0.999610 22.202602 61.707256 0.622722 0.471217 -1.023736 0.025323 0.005354 0.048531 0.055002 0.014495 -0.105752 -0.016869 0.040165 0.009065 -0.095327 -0.024950 0.120278 10.138795 10.767660 0.572745 6.791342 7.275131 0.912656 12.373595 0.000737 451 C 19.015452 12.297347 26.004711 -0.136790 36.799543 0.44461466E+03 0.10526017E+05 9.695874 7.090779 -0.101808 1.934191 0.999379 29.855291 86.513707 0.610085 0.424068 -1.057926 -0.016012 -0.011915 0.001005 0.019984 0.012930 -0.033013 0.021759 -0.007328 -0.010316 -0.047299 0.014995 0.032304 12.333594 11.158992 -2.306082 6.913389 12.408144 -3.864795 13.433646 -0.001091 452 C 18.077934 12.198034 24.982789 0.007760 40.846483 0.41935559E+03 0.96747824E+04 10.245559 6.741364 0.007989 2.008417 0.999178 26.688081 73.596748 0.653285 0.406391 -1.081307 0.007918 -0.032375 0.024459 0.041341 0.003798 0.003239 0.015549 -0.015803 -0.004179 -0.012759 -0.008059 0.020818 14.664841 10.100567 -2.950491 5.635464 21.182893 -6.122800 12.711062 -0.000397 453 C 17.600863 10.951327 24.596324 -0.221802 38.559592 0.45549498E+03 0.10803949E+05 9.846090 7.052493 0.083180 1.984624 0.999590 30.298087 86.693756 0.630629 0.409480 -1.071672 -0.000771 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10.190238 6.698326 0.046354 2.021403 0.999171 26.602322 73.205753 0.658105 0.404314 -1.083023 -0.029656 -0.011818 -0.020525 0.037953 -0.009867 -0.003575 0.000339 -0.028995 -0.005934 -0.017270 -0.001349 0.018619 14.437116 14.309127 1.313939 9.750756 12.764055 0.217643 16.238167 -0.001234 457 C 17.677738 7.340434 25.261281 0.477493 30.658209 0.28288876E+03 0.59818776E+04 8.942689 5.841769 0.066270 2.070929 0.999517 22.688509 62.151268 0.640295 0.452381 -1.040889 0.032859 0.050244 0.026043 0.065440 -0.007562 -0.053421 0.013971 -0.012924 0.032986 -0.055277 -0.003132 0.058410 13.558999 10.212767 7.038493 3.256058 22.735213 1.976492 7.729018 0.000017 458 C 16.760579 6.260372 24.726719 -0.026639 42.266208 0.44570700E+03 0.10450522E+05 10.563079 6.974707 -0.045734 1.981813 0.999350 27.516057 76.734641 0.638240 0.409292 -1.078360 -0.026179 -0.042103 -0.006184 0.049963 0.003382 0.005460 0.004735 0.005718 -0.004232 -0.006771 -0.002855 0.009627 16.665039 14.321703 10.315532 5.616491 25.128242 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-0.005895 -0.017271 -0.001331 0.018602 14.436819 14.308962 1.313844 -9.750507 12.763809 -0.217562 16.237687 -0.000200 505 C -17.678127 -7.340823 25.261281 0.477492 30.657911 0.28288973E+03 0.59819059E+04 8.942636 5.841791 0.066306 2.070937 0.999517 22.688651 62.151782 0.640291 0.452383 -1.040887 -0.032859 -0.050255 0.026052 0.065452 -0.007551 0.053433 -0.013956 -0.012940 0.032975 -0.055294 -0.003114 0.058408 13.558680 10.212504 7.038117 -3.255911 22.734666 -1.976195 7.728870 -0.000033 506 C -16.760960 -6.260752 24.726719 -0.026653 42.266157 0.44571209E+03 0.10450698E+05 10.563161 6.974831 -0.045878 1.981774 0.999349 27.516257 76.736032 0.638221 0.409302 -1.078351 0.026177 0.042050 -0.006185 0.049917 0.003382 -0.005458 -0.004731 0.005777 -0.004201 -0.006774 -0.002859 0.009633 16.664802 14.321486 10.315178 -5.616312 25.127881 -4.258194 10.545040 0.000019 507 C -15.867060 -6.438608 23.677067 -0.130402 37.315351 0.42803218E+03 0.10006544E+05 9.692012 6.861392 0.137730 2.006736 0.999742 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-16.041194 -3.973872 24.951518 -0.119315 36.016853 0.41229216E+03 0.95623744E+04 9.508013 6.755635 0.187183 2.037054 0.999674 28.910775 82.469903 0.636190 0.415106 -1.065367 -0.006037 -0.023793 -0.000884 0.024563 -0.007450 -0.004843 0.021229 -0.027378 -0.003728 -0.016141 -0.014794 0.030935 12.907148 12.369243 6.213291 -5.505253 16.026825 -2.650657 10.325376 0.000163 511 C -16.848234 -5.028592 25.363945 -0.090152 35.893297 0.41741753E+03 0.97277301E+04 9.565618 6.854587 -0.044708 1.959806 0.999580 29.075650 83.602336 0.622647 0.422108 -1.059118 0.017418 0.003689 -0.016028 0.023956 -0.022421 -0.002168 0.011175 0.019659 0.046784 -0.033668 0.009015 0.024653 13.021099 11.157804 6.476504 -4.029030 18.867694 -1.857548 9.037798 0.000053 512 C -14.213505 -3.141889 23.375564 0.237607 45.234670 0.36455607E+03 0.82308879E+04 11.643033 6.591898 -0.232129 1.953299 0.999503 25.496747 72.673347 0.606926 0.446980 -1.041802 0.004954 0.008824 -0.003784 0.010804 -0.030782 0.014438 -0.020856 0.025064 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14.220318 -15.476280 38.539466 0.004892 545 C 13.407764 23.947866 24.216348 0.588578 23.469691 0.25873565E+03 0.53887605E+04 7.654454 5.710816 0.002591 2.059882 0.999559 22.219574 61.831994 0.622160 0.472685 -1.022202 0.042366 0.022692 -0.026629 0.054944 -0.018519 0.027960 0.075374 -0.157584 -0.023312 -0.098314 -0.027068 0.125382 10.016857 14.214451 2.691002 -4.380404 6.573745 -2.961987 9.262376 -0.000019 546 C 11.264227 21.064199 27.741151 0.586522 23.866823 0.26179539E+03 0.54645897E+04 7.732498 5.735572 0.013272 2.063892 0.999609 22.202997 61.708729 0.622713 0.471219 -1.023735 0.005350 -0.025324 0.048515 0.054988 -0.014510 -0.016865 0.105777 -0.040156 0.009039 -0.095356 -0.024945 0.120301 10.138983 7.275242 -0.572717 0.912621 10.767995 -6.791485 12.373710 0.000741 547 C 12.297347 22.541148 26.004711 -0.136830 36.801514 0.44464665E+03 0.10526924E+05 9.696081 7.090940 -0.101875 1.934156 0.999380 29.856124 86.515667 0.610093 0.424057 -1.057937 -0.011920 0.016008 0.001021 0.019985 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15.560417 24.137875 0.586132 23.517897 0.26278749E+03 0.54906939E+04 7.647171 5.746983 0.020309 2.064025 0.999666 22.277497 61.953841 0.621981 0.471310 -1.023647 0.046180 -0.009044 -0.023512 0.052604 -0.010859 0.043410 -0.066788 -0.159951 -0.013445 -0.100201 -0.023002 0.123203 9.906290 15.050825 -0.699737 -4.620759 5.576087 1.737673 9.091958 0.000091 562 C 11.880933 17.703069 27.700439 0.597956 23.117605 0.25057092E+03 0.51838290E+04 7.602620 5.632101 -0.006916 2.059776 0.999646 22.070615 61.474296 0.623655 0.474724 -1.019766 -0.009301 0.037083 0.039045 0.054645 -0.004903 0.017695 -0.108761 -0.046954 0.020827 -0.096801 -0.027266 0.124068 10.027462 7.345114 -0.555303 -1.297894 10.445501 6.614769 12.291772 -0.000168 563 C 13.308014 16.534499 25.987600 -0.130032 36.749482 0.44158023E+03 0.10435503E+05 9.690212 7.068515 -0.109451 1.933266 0.999414 29.726253 86.041473 0.610836 0.424305 -1.057858 -0.010209 -0.015773 0.002802 0.018996 0.007448 0.029271 -0.023107 -0.009612 -0.039957 -0.045313 0.014758 0.030555 12.363594 13.410083 -1.701781 -5.308093 9.621746 5.793903 14.058952 -0.000897 564 C 13.415239 15.677602 24.898416 0.006736 40.531740 0.41892097E+03 0.96595872E+04 10.170516 6.724926 0.056327 2.023782 0.999236 26.645845 73.394508 0.656154 0.404831 -1.082646 -0.027505 -0.007475 0.021453 0.035675 0.000201 0.016230 0.010066 0.001724 -0.003182 -0.019124 -0.000034 0.019158 14.384117 21.723982 0.352030 -6.174514 8.888722 3.972533 12.539647 -0.000298 565 C 12.309826 14.948280 24.476549 -0.192430 38.131152 0.46760603E+03 0.11220380E+05 9.989087 7.304953 -0.110991 1.934526 0.999091 30.360578 88.821056 0.596476 0.427943 -1.054616 0.021624 0.005323 -0.000486 0.022275 -0.013346 0.022179 -0.015866 -0.041409 0.037451 -0.037615 -0.001347 0.038961 12.898677 21.151661 4.147308 -1.312755 8.797671 2.521083 8.746698 0.001318 566 C 11.097188 15.075855 25.143866 0.274442 36.180300 0.32986864E+03 0.72102636E+04 9.671532 6.122758 0.051312 2.048195 0.999061 24.039545 65.807319 0.657524 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0.29578944E+03 0.63226483E+04 9.214427 5.965016 0.071478 2.066888 0.999632 23.048732 63.409954 0.635211 0.451099 -1.041981 0.061648 0.021396 0.010068 0.066027 0.014963 0.015084 -0.032652 -0.071367 0.016565 -0.051064 -0.003762 0.054825 14.195317 21.335220 6.762489 5.713348 10.659834 5.419060 10.590897 0.000009 570 C 8.255118 13.209128 23.457578 -0.021429 42.612120 0.44460374E+03 0.10422439E+05 10.634064 6.972221 -0.058872 1.977987 0.999231 27.504143 76.795333 0.637249 0.410016 -1.077445 -0.041046 -0.011438 -0.024810 0.049306 0.002210 -0.000884 -0.000207 0.011311 -0.006885 -0.004925 -0.002380 0.007305 17.059355 29.316189 7.352238 6.169969 11.492875 4.993137 10.369001 0.000049 571 C 8.071443 12.206780 22.512360 -0.091484 36.572004 0.41895982E+03 0.97768044E+04 9.697116 6.870840 -0.045401 1.958747 0.999608 29.154898 84.002292 0.621159 0.422550 -1.058394 -0.022225 0.010059 -0.000323 0.024398 -0.020874 -0.016889 -0.000101 -0.027340 0.026135 -0.034579 0.009045 0.025534 13.475669 21.291089 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867 O -14.743770 -14.854727 23.108874 -0.503083 30.125415 0.45116546E+03 0.10385610E+05 7.703933 6.536769 0.451700 2.198588 0.999228 26.688001 68.754532 0.749184 0.355158 -1.141512 0.015075 0.015509 0.020972 0.030127 -0.022612 0.014527 0.005292 -0.090576 0.081751 -0.066753 0.029338 0.037415 9.111598 10.962473 -1.428657 4.146373 6.544284 -1.807500 9.828037 0.049776 868 O -15.693776 -16.055738 24.795752 -0.519163 30.155635 0.46519099E+03 0.10774909E+05 7.675847 6.606870 0.441855 2.188440 0.999164 26.999120 69.437631 0.751506 0.351878 -1.145845 0.015780 0.014837 0.019708 0.029284 0.018348 -0.038511 0.030297 0.007396 -0.072541 -0.064739 0.025547 0.039192 9.050398 14.552955 0.252597 1.777052 5.780878 -0.237182 6.817360 -0.059003 869 O -12.937742 -18.193455 28.128797 -0.508815 29.713407 0.44220348E+03 0.10126842E+05 7.621486 6.450871 0.411015 2.184914 0.999185 26.630704 68.395994 0.757894 0.352895 -1.143511 -0.001186 0.026614 -0.006190 0.027351 0.017476 -0.038876 0.029960 -0.036108 0.012163 -0.062045 0.018161 0.043884 9.122676 6.624019 1.002295 -1.008260 9.802653 -4.724541 10.941354 0.050676 870 O -10.709456 -17.805313 28.151807 -0.536079 32.268594 0.48428666E+03 0.11347347E+05 8.079611 6.767910 0.369076 2.159433 0.999082 27.383848 71.177162 0.737015 0.354681 -1.141886 -0.014551 0.024832 0.001912 0.028844 -0.032889 0.039685 0.037513 0.005476 0.010726 -0.073409 0.030440 0.042969 9.740399 8.081399 -1.907001 2.926635 9.443239 -4.483151 11.696558 -0.051084 871 O -10.637938 -13.068192 23.058132 -0.498810 25.227164 0.37895807E+03 0.83278357E+04 6.660371 5.883256 0.784092 2.306747 0.999093 26.274899 65.534031 0.813747 0.342512 -1.155144 0.009795 -0.025585 0.031539 0.041776 -0.035170 0.062574 0.022078 -0.013346 -0.079058 -0.088781 0.027253 0.061528 7.295430 9.992449 -0.181202 1.063805 5.889679 -1.526341 6.004161 -0.000018 872 O 0.003992 -11.577944 21.245578 -0.696293 65.924319 0.11876383E+04 0.35014987E+05 13.251899 10.808677 -0.492709 1.787098 0.998791 35.954106 106.724985 0.563176 0.368886 -1.124544 -0.017173 -0.042479 -0.028163 0.053782 -0.037080 -0.028377 -0.110552 0.117281 0.008199 -0.153878 0.067595 0.086283 17.287718 22.069563 -2.212731 -1.338643 13.110121 -6.650607 16.683469 0.444943 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 15.870749 The total net atomic charge of the unit cell is 0.000001 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= 11930997 The rms potential error without charges in kcal/mol is= 4.36375 The rms potential error with partial charges in kcal/mol is= 1.56588 The RRMSE value at monopole order= 0.35884 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.56383 The RRMSE value at monopole order with cloud penetration is= 0.35837 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34743 The RRMSE value at dipole order= 0.07962 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33848 The RRMSE value at dipole order with cloud penetration= 0.07757 ****************************************************** 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.