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17.854885 4.136055 0.168377 C 5.562013 18.319648 4.849894 -0.187257 C 6.808143 17.768958 4.556382 0.006485 C 6.944270 16.843130 3.547238 -0.118561 C 5.826258 16.403314 2.857597 0.004827 C 4.571812 16.913657 3.143043 -0.163034 C 7.963115 18.207543 5.353121 0.606568 C 5.997495 15.391555 1.763761 0.599607 C 1.090313 23.013152 8.805808 0.104663 C 0.433990 23.635918 9.841838 -0.157240 C 1.248386 -6.169588 11.960054 0.171681 C 0.008419 -6.100285 12.564554 -0.187768 C -0.103990 -5.448259 13.758319 0.005298 C 1.019565 -4.880627 14.378951 -0.124153 C 2.236741 -4.990585 13.783413 0.004084 C 2.381489 -5.613659 12.555592 -0.167739 C -1.428346 -5.402672 14.472158 0.603454 C 3.429902 -4.431884 14.484705 0.603525 C 11.041766 23.819122 2.980379 0.003107 C 10.442417 24.950377 3.497946 -0.187319 C 9.688464 24.825341 4.687678 0.168463 C 9.492896 23.614017 5.287249 -0.171476 C 10.071917 22.485842 4.712324 0.002063 C 10.844350 22.581002 3.571884 -0.123023 C 9.968131 21.163949 5.412720 0.602844 C 11.986057 23.998672 1.813949 0.600731 C 9.685437 -3.553254 5.141165 -0.158097 C 8.894829 -2.788507 5.916395 0.096718 C 8.971826 -1.326163 6.230968 0.081735 C 9.831114 -0.547568 5.462460 -0.193665 C 10.059028 0.813447 5.850523 0.091446 C 9.335256 1.327492 6.885209 -0.188706 C 8.482128 0.553516 7.664472 0.085008 C 8.226495 -0.792099 7.310913 -0.192881 C 10.961434 1.638550 5.099043 0.112048 C 11.335026 2.913942 5.268876 -0.153651 C 12.944268 4.461588 4.136055 0.168419 C 12.479513 5.562045 4.849894 -0.187279 C 13.030197 6.808175 4.556382 0.006515 C 13.956010 6.944299 3.547238 -0.118592 C 14.395818 5.826287 2.857597 0.004832 C 13.885481 4.571842 3.143043 -0.163038 C 12.591622 7.963147 5.353121 0.606533 C 15.407560 5.997522 1.763761 0.599620 C 7.786075 1.090353 8.805808 0.104665 C 7.163326 0.434032 9.841838 -0.157251 C 6.169762 1.248376 11.960054 0.171703 C 6.100470 0.008408 12.564554 -0.187784 C 5.448462 -0.104000 13.758319 0.005298 C 4.880837 1.019556 14.378951 -0.124110 C 4.990784 2.236732 13.783413 0.004060 C 5.613840 2.381479 12.555592 -0.167750 C 5.402887 -1.428356 14.472158 0.603430 C 4.432091 3.429894 14.484705 0.603525 C 19.757324 6.980022 2.980379 0.003033 C 20.356681 5.848775 3.497946 -0.187575 C 21.110651 5.973828 4.687678 0.170183 C 21.306228 7.185161 5.287249 -0.171859 C 20.727198 8.313328 4.712324 0.001949 C 19.954749 8.218150 3.571884 -0.123082 C 20.830994 9.635230 5.412720 0.602880 C 18.813016 6.800455 1.813949 0.600726 C 21.113739 3.553330 5.141165 -0.156386 C 21.904359 2.788594 5.916395 0.096477 C 21.827366 1.326255 6.230968 0.081579 C 20.968067 0.547648 5.462460 -0.193705 C 20.740158 -0.813361 5.850523 0.091484 C 21.463946 -1.327391 6.885209 -0.188710 C 22.317085 -0.553403 7.664472 0.084967 C 22.572713 0.792207 7.310913 -0.192855 C 19.837741 -1.638475 5.099043 0.112024 C 19.464151 -2.913864 5.268876 -0.153635 C 17.854839 26.337573 4.136055 0.168370 C 18.319604 25.237126 4.849894 -0.187271 C 17.768916 23.990992 4.556382 0.006480 C 16.843088 23.854853 3.547238 -0.118560 C 16.403270 24.972855 2.857597 0.004820 C 16.913611 26.227305 3.143043 -0.162990 C 18.207503 22.836032 5.353121 0.606550 C 15.391512 24.801604 1.763761 0.599565 C 23.013154 -1.090223 8.805808 0.104658 C 23.635919 -0.433887 9.841838 -0.157223 C -6.169585 -1.248199 11.960054 0.171669 C -6.100285 -0.008223 12.564554 -0.187724 C -5.448260 0.104202 13.758319 0.005249 C -4.880626 -1.019344 14.378951 -0.124095 C -4.990581 -2.236529 13.783413 0.004068 C -5.613655 -2.381294 12.555592 -0.167741 C -5.402674 1.428569 14.472158 0.603459 C -4.431878 -3.429681 14.484705 0.603517 N 10.603938 6.207377 17.146926 0.127726 N 10.571899 7.326610 16.363630 -0.109725 N 11.823879 7.508014 15.950473 -0.221998 N 16.562037 3.680628 18.348757 -0.239974 N 17.511269 2.787456 18.708589 -0.116699 N -12.206480 3.128397 18.002816 0.137072 N 18.042188 8.408245 12.254014 -0.115226 N 16.791124 8.634306 11.716730 0.125038 N 17.849703 7.715273 13.391317 -0.214955 N -10.603685 -6.207124 17.146926 0.125117 N -10.571658 -7.326369 16.363630 -0.108240 N 18.975456 -7.507779 15.950473 -0.222534 N 14.237334 -3.680357 18.348757 -0.239944 N 13.288106 -2.787181 18.708589 -0.116687 N 12.206745 -3.128132 18.002816 0.137057 N 12.757092 -8.408064 12.254014 -0.115255 N 14.008094 22.164967 11.716730 0.125066 N 12.949594 -7.715076 13.391317 -0.214947 N 6.207395 -10.603696 17.146926 0.127764 N 7.326629 -10.571671 16.363630 -0.109657 N 7.507981 18.975443 15.950473 -0.222088 N 3.680603 14.237327 18.348757 -0.239968 N 2.787433 13.288101 18.708589 -0.116681 N 3.128376 12.206740 18.002816 0.137045 N 8.408222 12.757077 12.254014 -0.115222 N 8.634281 14.008133 11.716730 0.125042 N 7.715250 12.949580 13.391317 -0.214963 N -6.207143 10.603948 17.146926 0.125125 N -7.326388 10.571912 16.363630 -0.108281 N -7.507800 11.823892 15.950473 -0.222505 N -3.680386 16.562043 18.348757 -0.239944 N -2.787211 17.511274 18.708589 -0.116715 N -3.128111 -12.206475 18.002816 0.137062 N -8.408096 18.042203 12.254014 -0.115204 N 22.164937 16.791140 11.716730 0.124989 N -7.715107 17.849717 13.391317 -0.214959 N 4.795750 9.192338 5.258570 0.127727 N 4.827789 8.073105 6.041866 -0.109724 N 3.575809 7.891701 6.455023 -0.221999 N -1.162349 11.719087 4.056739 -0.239972 N -2.111581 12.612259 3.696907 -0.116700 N 27.606168 12.271318 4.402680 0.137071 N -2.642500 6.991470 10.151482 -0.115229 N -1.391436 6.765409 10.688766 0.125037 N -2.450015 7.684442 9.014179 -0.214954 N 26.003373 21.606839 5.258570 0.125116 N 25.971346 22.726084 6.041866 -0.108240 N -3.575768 22.907494 6.455023 -0.222533 N 1.162354 19.080072 4.056739 -0.239945 N 2.111582 18.186896 3.696907 -0.116686 N 3.192943 18.527847 4.402680 0.137057 N 2.642650 -6.991321 10.151482 -0.115255 N 1.391594 -6.765252 10.688766 0.125066 N 2.450094 23.114791 9.014179 -0.214948 N 9.192293 26.003411 5.258570 0.127763 N 8.073059 25.971386 6.041866 -0.109658 N 7.891707 -3.575728 6.455023 -0.222086 N 11.719085 1.162388 4.056739 -0.239970 N 12.612255 2.111614 3.696907 -0.116681 N 12.271312 3.192975 4.402680 0.137045 N 6.991466 2.642638 10.151482 -0.115223 N 6.765407 1.391582 10.688766 0.125041 N 7.684438 2.450135 9.014179 -0.214961 N 21.606831 4.795767 5.258570 0.125126 N 22.726076 4.827803 6.041866 -0.108282 N 22.907488 3.575823 6.455023 -0.222506 N 19.080074 -1.162328 4.056739 -0.239943 N 18.186899 -2.111559 3.696907 -0.116715 N 18.527799 27.606190 4.402680 0.137062 N -6.991316 -2.642488 10.151482 -0.115203 N -6.765249 -1.391425 10.688766 0.124990 N 23.114795 -2.450002 9.014179 -0.214960 O 4.789073 4.896878 17.557843 -0.530727 O 5.742599 6.044440 15.892218 -0.526721 O 7.544697 2.887878 21.030695 -0.516431 O 9.765928 3.263935 21.026214 -0.536379 O -10.439507 -0.596424 21.048619 -0.515020 O -8.222589 -0.231146 21.015907 -0.537860 O -6.301064 2.414778 17.456570 -0.534671 O -7.644533 3.519223 16.049953 -0.531752 O 19.957552 10.814243 8.492579 -0.529014 O 18.615006 11.545401 6.841294 -0.522400 O 13.064408 9.245335 8.371141 -0.538217 O 13.890734 10.750785 6.939878 -0.524862 O -4.788814 -4.896620 17.557843 -0.530715 O -5.742365 -6.044206 15.892218 -0.526728 O -7.544388 -2.887569 21.030695 -0.516422 O -9.765618 -3.263626 21.026214 -0.536405 O 10.439817 0.596734 21.048619 -0.515071 O 8.222898 0.231456 21.015907 -0.537836 O 6.301321 -2.414521 17.456570 -0.534749 O 7.644769 -3.518987 16.049953 -0.531674 O 10.841619 19.984983 8.492579 -0.529004 O 12.184141 19.253800 6.841294 -0.522408 O 17.734762 21.553888 8.371141 -0.538225 O 16.908414 20.048417 6.939878 -0.524849 O 4.896887 -4.788823 17.557843 -0.530795 O 6.044450 -5.742375 15.892218 -0.526739 O 2.887892 -7.544393 21.030695 -0.516425 O 3.263953 -9.765624 21.026214 -0.536365 O -0.596442 10.439818 21.048619 -0.515064 O -0.231161 8.222898 21.015907 -0.537853 O 2.414767 6.301316 17.456570 -0.534699 O 3.519210 7.644763 16.049953 -0.531714 O 10.814224 10.841654 8.492579 -0.529041 O 11.545380 12.184174 6.841294 -0.522394 O 9.245304 17.734799 8.371141 -0.538165 O 10.750755 16.908449 6.939878 -0.524797 O -4.896628 4.789081 17.557843 -0.530753 O -6.044216 5.742609 15.892218 -0.526756 O -2.887582 7.544702 21.030695 -0.516442 O -3.263643 9.765933 21.026214 -0.536396 O 0.596752 -10.439508 21.048619 -0.515012 O 0.231470 -8.222589 21.015907 -0.537844 O -2.414510 -6.301059 17.456570 -0.534685 O -3.518974 -7.644526 16.049953 -0.531659 O 19.984948 19.957571 8.492579 -0.529026 O 19.253767 18.615026 6.841294 -0.522400 O 21.553865 13.064424 8.371141 -0.538214 O 20.048393 13.890753 6.939878 -0.524828 O 10.610615 10.502837 4.847653 -0.530726 O 9.657089 9.355275 6.513278 -0.526721 O 7.854991 12.511837 1.374801 -0.516429 O 5.633760 12.135780 1.379282 -0.536379 O 25.839195 15.996139 1.356877 -0.515020 O 23.622277 15.630861 1.389589 -0.537861 O 21.700752 12.984937 4.948926 -0.534669 O 23.044221 11.880492 6.355543 -0.531675 O -4.557864 4.585472 13.912917 -0.529039 O -3.215318 3.854314 15.564202 -0.522396 O 2.335280 6.154380 14.034355 -0.538218 O 1.508954 4.648930 15.465618 -0.524864 O 20.188502 20.296335 4.847653 -0.530716 O 21.142053 21.443921 6.513278 -0.526728 O 22.944076 18.287284 1.374801 -0.516424 O 25.165306 18.663341 1.379282 -0.536406 O 4.959871 14.802981 1.356877 -0.515070 O 7.176790 15.168259 1.389589 -0.537835 O 9.098367 17.814236 4.948926 -0.534742 O 7.754919 18.918702 6.355543 -0.531666 O 4.558069 -4.585268 13.912917 -0.529012 O 3.215547 -3.854085 15.564202 -0.522409 O -2.335074 -6.154173 14.034355 -0.538224 O -1.508726 -4.648702 15.465618 -0.524849 O 10.502801 20.188538 4.847653 -0.530785 O 9.355238 21.142090 6.513278 -0.526626 O 12.511796 22.944108 1.374801 -0.516426 O 12.135735 25.165339 1.379282 -0.536366 O 15.996130 4.959897 1.356877 -0.515064 O 15.630849 7.176817 1.389589 -0.537851 O 12.984921 9.098399 4.948926 -0.534696 O 11.880478 7.754952 6.355543 -0.531715 O 4.585464 4.558061 13.912917 -0.529043 O 3.854308 3.215541 15.564202 -0.522395 O 6.154384 -2.335084 14.034355 -0.538195 O 4.648933 -1.508734 15.465618 -0.524798 O 20.296316 10.610634 4.847653 -0.530758 O 21.443904 9.657106 6.513278 -0.526735 O 18.287270 7.855013 1.374801 -0.516440 O 18.663331 5.633782 1.379282 -0.536396 O 14.802936 25.839223 1.356877 -0.515012 O 15.168218 23.622304 1.389589 -0.537846 O 17.814198 21.700774 4.948926 -0.534687 O 18.918662 23.044241 6.355543 -0.531659 O -4.585260 -4.557856 13.912917 -0.529025 O -3.854079 -3.215311 15.564202 -0.522401 O -6.154177 2.335291 14.034355 -0.538221 O -4.648705 1.508962 15.465618 -0.524828 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 3.053845 4.637543 16.659382 0.875282 48.635648 0.71543741E+03 0.17842493E+05 11.600755 9.215628 1.167101 2.309003 0.996896 39.415606 94.224602 0.551712 0.445153 -1.117455 -0.060869 -0.091632 0.104545 0.151760 -0.039800 0.049388 0.072682 0.032409 -0.074736 -0.115632 0.055410 0.060223 15.452090 18.134443 -4.083568 2.937847 15.297808 4.577957 12.924019 0.706968 2 Cu 4.127486 6.235387 14.817651 0.883794 47.663311 0.70239353E+03 0.17432586E+05 11.438208 9.121401 1.195410 2.320585 0.996936 39.199889 93.408706 0.555586 0.444195 -1.118327 0.061702 0.096860 -0.106727 0.156779 -0.041571 0.046503 0.071415 0.036720 -0.074236 -0.114231 0.056413 0.057818 15.041427 17.456441 -3.660821 3.047355 14.835313 4.293236 12.832526 0.710186 3 Cu -3.053600 -4.637298 16.659382 0.875292 48.631055 0.71536043E+03 0.17840051E+05 11.599905 9.215011 1.167080 2.309009 0.996897 39.414723 94.220388 0.551743 0.445142 -1.117465 0.060864 0.091639 0.104532 0.151754 -0.039799 -0.049383 -0.072674 0.032395 -0.074687 -0.115617 0.055399 0.060218 15.450899 18.133178 -4.083377 -2.937728 15.296541 -4.577271 12.922980 0.706972 4 Cu -4.127113 -6.235323 14.817875 0.883738 47.669070 0.70248109E+03 0.17435320E+05 11.439131 9.121978 1.195610 2.320597 0.996935 39.201762 93.414983 0.555567 0.444196 -1.118325 -0.061792 -0.096842 -0.106782 0.156841 -0.041548 -0.046689 -0.071391 0.036804 -0.074452 -0.114326 0.056463 0.057864 15.043012 17.458638 -3.661613 -3.047584 14.836202 -4.294012 12.834195 0.710191 5 Cu 4.637395 -3.053762 16.659607 0.875311 48.632893 0.71540953E+03 0.17841627E+05 11.600280 9.215416 1.167457 2.309089 0.996902 39.415713 94.224472 0.551721 0.445150 -1.117456 -0.091568 0.060737 0.104649 0.151740 0.039788 0.072765 -0.049369 -0.032459 -0.075098 -0.115716 0.055471 0.060245 15.451039 15.296637 4.083007 4.577278 18.133357 -2.937313 12.923122 0.706964 6 Cu 6.235394 -4.126970 14.817651 0.883758 47.669949 0.70249276E+03 0.17435672E+05 11.439262 9.122052 1.196207 2.320760 0.996938 39.201748 93.414942 0.555565 0.444196 -1.118326 0.096807 -0.061793 -0.106738 0.156789 0.041557 0.071401 -0.046663 -0.036904 -0.074443 -0.114334 0.056442 0.057892 15.043193 14.836543 3.661234 4.294046 17.459259 -3.047970 12.833777 0.710219 7 Cu -4.637149 3.054007 16.659158 0.875250 48.636204 0.71544137E+03 0.17842590E+05 11.600755 9.215574 1.167282 2.309055 0.996896 39.416032 94.225161 0.551722 0.445146 -1.117461 0.091630 -0.060791 0.104650 0.151800 0.039782 -0.072677 0.049443 -0.032532 -0.074905 -0.115675 0.055433 0.060242 15.452290 15.297463 4.084021 -4.578256 18.134980 2.937678 12.924425 0.706985 8 Cu -6.235176 4.127497 14.817651 0.883810 47.659689 0.70233278E+03 0.17430680E+05 11.437565 9.120939 1.195342 2.320577 0.996933 39.199117 93.405434 0.555606 0.444189 -1.118332 -0.096856 0.061701 -0.106726 0.156776 0.041566 -0.071413 0.046499 -0.036701 -0.074214 -0.114222 0.056415 0.057806 15.040511 14.834605 3.660673 -4.292921 17.455135 3.047050 12.831793 0.710189 9 Cu 12.345843 10.762172 5.746114 0.875285 48.635681 0.71543775E+03 0.17842505E+05 11.600767 9.215635 1.167092 2.309000 0.996896 39.415583 94.224587 0.551712 0.445154 -1.117454 0.060868 0.091631 -0.104544 0.151758 -0.039799 0.049388 0.072682 0.032409 -0.074737 -0.115632 0.055409 0.060222 15.452107 18.134461 -4.083573 2.937852 15.297823 4.577963 12.924037 0.706969 10 Cu 11.272202 9.164328 7.587845 0.883796 47.663369 0.70239416E+03 0.17432607E+05 11.438224 9.121410 1.195399 2.320581 0.996936 39.199871 93.408708 0.555585 0.444196 -1.118326 -0.061702 -0.096858 0.106725 0.156777 -0.041571 0.046503 0.071414 0.036720 -0.074235 -0.114231 0.056413 0.057818 15.041451 17.456468 -3.660829 3.047362 14.835334 4.293245 12.832549 0.710187 11 Cu 18.453288 20.037013 5.746114 0.875291 48.631149 0.71536200E+03 0.17840101E+05 11.599921 9.215022 1.167076 2.309008 0.996897 39.414750 94.220492 0.551743 0.445142 -1.117465 -0.060864 -0.091639 -0.104532 0.151753 -0.039799 -0.049383 -0.072674 0.032395 -0.074687 -0.115618 0.055399 0.060219 15.450922 18.133210 -4.083387 -2.937730 15.296564 -4.577277 12.922991 0.706970 12 Cu 19.526801 21.635038 7.587621 0.883739 47.668993 0.70247995E+03 0.17435284E+05 11.439116 9.121969 1.195616 2.320599 0.996935 39.201748 93.414912 0.555567 0.444196 -1.118325 0.061792 0.096842 0.106782 0.156841 -0.041548 -0.046689 -0.071391 0.036804 -0.074453 -0.114326 0.056463 0.057863 15.042988 17.458613 -3.661609 -3.047577 14.836179 -4.294001 12.834171 0.710191 13 Cu 10.762293 18.453477 5.745889 0.875282 48.633062 0.71542005E+03 0.17841948E+05 11.600251 9.215442 1.167592 2.309121 0.996901 39.416184 94.225617 0.551725 0.445146 -1.117459 0.091594 -0.060764 -0.104686 0.151792 0.039799 0.072773 -0.049391 -0.032429 -0.075106 -0.115739 0.055478 0.060261 15.450957 15.296495 4.082854 4.577216 18.133349 -2.937201 12.923027 0.706958 14 Cu 9.164448 19.526839 7.587621 0.883691 47.677977 0.70262491E+03 0.17439839E+05 11.440746 9.123099 1.195011 2.320425 0.996930 39.203355 93.422325 0.555514 0.444214 -1.118310 -0.096818 0.061703 0.106787 0.156795 0.041530 0.071360 -0.046537 -0.036580 -0.074377 -0.114180 0.056405 0.057775 15.045578 14.839078 3.662442 4.294924 17.461807 -3.048774 12.835850 0.710224 15 Cu 20.036837 12.345708 5.746338 0.875275 48.632579 0.71538611E+03 0.17840843E+05 11.600125 9.215167 1.167197 2.309044 0.996896 39.415072 94.221477 0.551739 0.445141 -1.117466 -0.091620 0.060785 -0.104637 0.151782 0.039778 -0.072662 0.049437 -0.032519 -0.074883 -0.115654 0.055424 0.060230 15.451329 15.296642 4.083662 -4.577840 18.133768 2.937496 12.923578 0.706984 16 Cu 21.635018 11.272372 7.587621 0.883708 47.670518 0.70251438E+03 0.17436367E+05 11.439385 9.122224 1.195538 2.320575 0.996932 39.202340 93.417207 0.555556 0.444199 -1.118322 0.096859 -0.061786 0.106799 0.156861 0.041560 -0.071375 0.046643 -0.036783 -0.074456 -0.114292 0.056427 0.057865 15.043285 14.836836 3.661539 -4.294231 17.458591 3.047524 12.834428 0.710188 17 Cu 23.081124 16.902854 0.000000 0.873410 48.572520 0.71596477E+03 0.17858186E+05 11.585484 9.215934 1.176174 2.311518 0.996795 39.437817 94.271507 0.552004 0.444855 -1.117689 -0.148964 -0.039522 0.000010 0.154117 -0.032146 -0.000018 0.000013 -0.161844 0.176594 -0.116506 0.057641 0.058865 15.451169 7.661092 -2.095107 0.000055 17.263527 -0.000007 21.428888 0.706472 18 Cu 25.700586 17.397488 0.000000 0.886203 47.454407 0.69406260E+03 0.17167973E+05 11.383664 9.051045 1.199824 2.323987 0.996905 39.061522 92.806996 0.559443 0.442619 -1.119747 0.153150 0.037386 0.000015 0.157647 -0.034792 0.000007 0.000003 -0.156984 0.164928 -0.113345 0.054976 0.058369 15.095067 7.618844 -1.880448 -0.000003 17.015415 0.000028 20.650943 0.711489 19 Cu 7.717922 13.896246 0.000000 0.873411 48.572528 0.71596487E+03 0.17858190E+05 11.585488 9.215937 1.176167 2.311516 0.996795 39.437805 94.271497 0.552003 0.444855 -1.117689 0.148963 0.039522 -0.000010 0.154117 -0.032146 -0.000018 0.000014 -0.161844 0.176594 -0.116505 0.057641 0.058865 15.451175 7.661097 -2.095111 0.000057 17.263537 -0.000005 21.428892 0.706472 20 Cu 5.098460 13.401612 0.000000 0.886204 47.454506 0.69406405E+03 0.17168020E+05 11.383686 9.051059 1.199814 2.323984 0.996905 39.061527 92.807067 0.559442 0.442620 -1.119747 -0.153149 -0.037385 -0.000015 0.157646 -0.034792 0.000007 0.000004 -0.156983 0.164928 -0.113345 0.054976 0.058369 15.095100 7.618858 -1.880455 -0.000010 17.015455 0.000024 20.650986 0.711489 21 Cu 16.902841 7.717946 0.000000 0.873414 48.572328 0.71596055E+03 0.17858054E+05 11.585454 9.215908 1.176249 2.311541 0.996797 39.437702 94.271151 0.552005 0.444855 -1.117689 -0.039511 0.148964 0.000007 0.154115 0.032153 0.000019 -0.000018 0.161855 0.176568 -0.116509 0.057653 0.058856 15.451127 17.263468 2.095075 -0.000181 7.661058 0.000031 21.428855 0.706472 22 Cu 17.397479 5.098483 0.000000 0.886171 47.455754 0.69408949E+03 0.17168817E+05 11.383900 9.051248 1.199670 2.323936 0.996903 39.062062 92.808993 0.559433 0.442622 -1.119745 0.037404 -0.153155 0.000015 0.157657 0.034797 -0.000021 -0.000008 0.156974 0.164888 -0.113336 0.054962 0.058374 15.095353 17.015708 1.880469 -0.000150 7.619005 0.000039 20.651347 0.711489 23 Cu 13.896205 23.081154 0.000000 0.873412 48.572343 0.71596099E+03 0.17858067E+05 11.585453 9.215907 1.176254 2.311542 0.996797 39.437730 94.271208 0.552005 0.444855 -1.117689 0.039511 -0.148965 -0.000006 0.154116 0.032153 0.000019 -0.000018 0.161855 0.176567 -0.116509 0.057653 0.058856 15.451124 17.263459 2.095078 -0.000170 7.661058 0.000031 21.428854 0.706470 24 Cu 13.401567 25.700617 0.000000 0.886170 47.455719 0.69408920E+03 0.17168807E+05 11.383889 9.051242 1.199677 2.323938 0.996903 39.062081 92.809007 0.559434 0.442621 -1.119745 -0.037404 0.153157 -0.000015 0.157658 0.034797 -0.000021 -0.000008 0.156974 0.164887 -0.113336 0.054962 0.058374 15.095336 17.015683 1.880467 -0.000148 7.619000 0.000048 20.651324 0.711488 25 H 10.391750 4.866400 19.340424 0.140420 1.131620 0.83600284E+01 0.81890696E+02 1.709329 1.625632 -1.153979 2.345855 0.996708 3.288096 8.806316 0.527487 1.185408 -0.732245 0.033468 -0.002709 0.024033 0.041292 0.001599 0.009042 -0.000259 0.018737 -0.007295 -0.008766 -0.006524 0.015290 1.749931 2.074682 0.024442 0.179729 1.437151 -0.198323 1.737959 0.000220 26 H 8.143391 6.427892 16.324644 0.146225 1.361824 0.10567475E+02 0.11058528E+03 1.997146 1.877573 -1.431609 2.219791 0.992946 3.573071 10.136422 0.467871 1.250989 -0.717054 -0.007597 0.021553 -0.035424 0.042156 -0.010839 0.001337 -0.007670 -0.005513 0.040267 -0.018344 0.000900 0.017444 2.058331 2.063341 -0.014986 0.156182 1.878920 -0.493083 2.232733 0.000251 27 H 6.403267 4.161100 19.210472 0.137945 1.151655 0.86025794E+01 0.84888386E+02 1.728811 1.648356 -1.195038 2.324675 0.996414 3.333548 8.966828 0.524061 1.184418 -0.732250 -0.035793 -0.016957 0.018213 0.043593 0.007597 -0.009465 -0.003557 0.012660 -0.009679 -0.009022 -0.007605 0.016627 1.765712 2.043736 0.158476 -0.102418 1.550585 -0.237589 1.702816 0.000561 28 H 12.125728 4.968026 17.781002 0.151990 1.089554 0.78839521E+01 0.76079841E+02 1.673916 1.589900 -0.910166 2.469976 0.999100 3.114654 8.271175 0.527902 1.202339 -0.729881 0.022173 -0.033879 0.022292 0.046221 -0.009745 0.002081 -0.016401 -0.000528 -0.021442 -0.019726 -0.000853 0.020580 1.693937 1.706671 -0.122774 -0.005510 1.779990 -0.383466 1.595150 -0.000014 29 H 14.488018 5.137420 17.709304 0.127513 1.417456 0.10987300E+02 0.11641028E+03 2.067545 1.926412 -1.338327 2.251289 0.993344 3.718150 10.705201 0.456423 1.266598 -0.712953 -0.013530 -0.013603 0.033008 0.038179 0.004085 -0.010691 -0.001656 0.017176 0.016602 -0.012323 -0.004635 0.016958 2.151886 2.346245 0.023344 -0.322685 1.833976 -0.439801 2.275438 -0.000003 30 H 17.654146 5.984378 15.325359 0.119930 1.334969 0.10239818E+02 0.10661187E+03 1.983208 1.855136 -1.283415 2.272368 0.994041 3.698148 10.559986 0.466769 1.260348 -0.713732 0.035710 -0.000370 -0.004294 0.035969 -0.008745 0.003688 -0.001351 0.017652 -0.013569 -0.010168 -0.005289 0.015457 2.059141 2.560117 -0.196885 -0.066818 1.769205 -0.306263 1.848102 -0.000003 31 H 14.084522 7.813839 14.626308 0.129624 1.386564 0.10692102E+02 0.11249216E+03 2.036543 1.900255 -1.316121 2.263918 0.993663 3.673746 10.533713 0.459679 1.266461 -0.713111 -0.019787 0.029098 -0.016865 0.039021 -0.002570 0.002811 -0.012169 -0.013014 0.007803 -0.008733 -0.007995 0.016728 2.112853 2.151250 -0.286333 0.009240 2.076523 -0.515745 2.110786 -0.000004 32 H 18.913841 4.422872 16.494926 0.137729 1.075154 0.77054984E+01 0.73847433E+02 1.645715 1.559420 -0.869545 2.478237 0.999239 3.152592 8.311505 0.540026 1.183469 -0.733626 0.020680 0.022043 -0.032811 0.044610 0.000584 -0.010154 -0.016661 0.008542 0.005621 -0.020321 0.000558 0.019763 1.670341 1.868342 0.011856 -0.216819 1.492680 -0.284368 1.650000 -0.000010 33 H -9.932592 3.591299 16.889263 0.140697 1.078099 0.78286796E+01 0.75628797E+02 1.665243 1.579623 -1.146768 2.347930 0.996818 3.302278 8.856210 0.530466 1.195226 -0.728885 0.000472 0.028681 -0.028281 0.040282 -0.001218 0.002927 -0.011858 -0.010214 0.004712 -0.009559 -0.005711 0.015270 1.708070 1.746524 -0.128225 0.017016 1.702965 -0.397234 1.674721 0.000200 34 H -7.594919 1.105828 19.080520 0.137312 1.134795 0.84616520E+01 0.83208571E+02 1.714990 1.636855 -1.182159 2.329352 0.996541 3.335740 8.976509 0.524562 1.187399 -0.731307 0.040002 -0.014515 0.011358 0.044043 -0.008569 0.005250 -0.001249 0.015473 -0.024251 -0.009655 -0.007068 0.016723 1.752684 2.046062 -0.188497 0.040305 1.608460 -0.233172 1.603529 0.000534 35 H -11.592638 1.219790 19.743723 0.146495 1.385022 0.10686629E+02 0.11217202E+03 2.018637 1.886859 -1.450076 2.209611 0.993003 3.604762 10.249583 0.467082 1.249307 -0.717129 -0.030168 -0.017760 0.024184 0.042549 0.014031 -0.010216 -0.003148 0.000620 0.021850 -0.018721 -0.000028 0.018750 2.089402 2.368500 0.100848 -0.294088 1.882327 -0.385120 2.017380 0.000254 36 H 14.897602 8.358968 12.470899 0.149321 1.062520 0.76309621E+01 0.72923319E+02 1.632657 1.553043 -0.892802 2.476227 0.999189 3.092756 8.130290 0.540755 1.185274 -0.733671 -0.046380 0.004547 0.004667 0.046836 -0.002322 -0.002318 -0.008881 0.035147 -0.013581 -0.020555 0.000432 0.020123 1.652843 2.014270 -0.086368 0.030576 1.337650 -0.170072 1.606610 -0.000012 37 H 14.648112 8.901015 10.248274 0.140306 1.102435 0.80680537E+01 0.78401816E+02 1.683202 1.599083 -1.113093 2.364189 0.997075 3.283106 8.783645 0.530328 1.188514 -0.731109 -0.033183 -0.016048 0.012218 0.038832 0.005665 -0.007768 -0.006162 0.011217 -0.007827 -0.009752 -0.004905 0.014657 1.720455 1.933733 0.210871 -0.118536 1.467558 -0.254755 1.760073 0.000239 38 H 16.329717 10.976852 7.196645 0.137277 1.139167 0.84788721E+01 0.83404006E+02 1.716941 1.636249 -1.198065 2.320092 0.996422 3.345672 8.998903 0.525854 1.184110 -0.731958 -0.003638 0.022273 -0.037373 0.043658 -0.000779 0.003073 -0.009766 -0.008266 0.033153 -0.010196 -0.006570 0.016765 1.757731 1.759864 0.040624 0.067462 1.548673 -0.327884 1.964657 0.000523 39 H 18.630434 9.738751 10.275160 0.142992 1.399203 0.10857839E+02 0.11454926E+03 2.035038 1.902742 -1.495225 2.184078 0.992698 3.684260 10.540189 0.464312 1.250396 -0.716182 0.040267 0.002692 0.013808 0.042654 0.002506 0.005408 0.010250 0.022527 -0.028426 -0.018536 0.000488 0.018048 2.109391 2.549236 0.115687 0.225935 1.682535 -0.238508 2.096401 0.000308 40 H -10.391465 -4.866115 19.340424 0.140354 1.131703 0.83606053E+01 0.81896086E+02 1.709235 1.625543 -1.153058 2.346170 0.996720 3.288329 8.806338 0.527582 1.185197 -0.732293 -0.033433 0.002740 0.024057 0.041280 0.001594 -0.009064 0.000267 0.018775 -0.007333 -0.008783 -0.006541 0.015324 1.749831 2.074580 0.024429 -0.179743 1.437074 0.198299 1.737840 0.000219 41 H -8.143151 -6.427652 16.324644 0.146163 1.362028 0.10569199E+02 0.11060465E+03 1.997041 1.877479 -1.431404 2.219758 0.992959 3.573529 10.136825 0.467989 1.250660 -0.717121 0.007660 -0.021514 -0.035412 0.042137 -0.010870 -0.001350 0.007685 -0.005539 0.040371 -0.018394 0.000903 0.017491 2.058219 2.063205 -0.014976 -0.156143 1.878842 0.493058 2.232611 0.000251 42 H -6.402984 -4.160817 19.210472 0.137956 1.151666 0.86027916E+01 0.84891167E+02 1.728844 1.648396 -1.194969 2.324714 0.996418 3.333523 8.966853 0.524045 1.184445 -0.732245 0.035790 0.016957 0.018219 0.043594 0.007598 0.009466 0.003558 0.012660 -0.009689 -0.009023 -0.007606 0.016628 1.765743 2.043753 0.158456 0.102392 1.550620 0.237593 1.702856 0.000561 43 H -12.125466 -4.967764 17.781002 0.151684 1.089489 0.78827259E+01 0.76060014E+02 1.673217 1.589268 -0.908200 2.470550 0.999116 3.115456 8.271081 0.528296 1.201570 -0.730046 -0.022194 0.033903 0.022309 0.046257 -0.009785 -0.002084 0.016476 -0.000519 -0.021536 -0.019819 -0.000847 0.020665 1.693214 1.705895 -0.122716 0.005478 1.779251 0.383234 1.594496 -0.000014 44 H 16.311343 -5.137159 17.709304 0.127464 1.417538 0.10987997E+02 0.11641734E+03 2.067430 1.926319 -1.337739 2.251473 0.993354 3.718369 10.705166 0.456497 1.266396 -0.712995 0.013513 0.013626 0.033023 0.038194 0.004091 0.010688 0.001668 0.017137 0.016661 -0.012317 -0.004636 0.016953 2.151756 2.346081 0.023342 0.322641 1.833901 0.439762 2.275287 -0.000003 45 H 13.145179 -5.984152 15.325359 0.119937 1.334924 0.10239498E+02 0.10660859E+03 1.983242 1.855168 -1.283314 2.272431 0.994038 3.698126 10.560216 0.466738 1.260432 -0.713715 -0.035713 0.000371 -0.004298 0.035972 -0.008743 -0.003689 0.001351 0.017644 -0.013552 -0.010167 -0.005284 0.015451 2.059174 2.560152 -0.196884 0.066819 1.769241 0.306272 1.848129 -0.000003 46 H 16.714793 -7.813624 14.626308 0.129626 1.386435 0.10690924E+02 0.11247627E+03 2.036347 1.900092 -1.316092 2.263931 0.993664 3.673837 10.533686 0.459722 1.266384 -0.713124 0.019764 -0.029094 -0.016872 0.039010 -0.002568 -0.002822 0.012169 -0.013042 0.007821 -0.008750 -0.007988 0.016738 2.112639 2.151027 -0.286279 -0.009233 2.076324 0.515654 2.110566 -0.000004 47 H 11.885502 -4.422629 16.494926 0.137748 1.075043 0.77046027E+01 0.73837451E+02 1.645673 1.559385 -0.869580 2.478226 0.999240 3.152524 8.311522 0.539998 1.183553 -0.733605 -0.020674 -0.022042 -0.032809 0.044606 0.000585 0.010157 0.016660 0.008551 0.005622 -0.020323 0.000558 0.019765 1.670296 1.868285 0.011861 0.216809 1.492652 0.284357 1.649953 -0.000010 48 H 9.932840 -3.591051 16.889263 0.140703 1.077901 0.78269776E+01 0.75608965E+02 1.665071 1.579472 -1.146873 2.347888 0.996818 3.302395 8.856601 0.530476 1.195257 -0.728874 -0.000470 -0.028678 -0.028282 0.040280 -0.001219 -0.002929 0.011854 -0.010217 0.004708 -0.009556 -0.005712 0.015268 1.707888 1.746328 -0.128200 -0.017011 1.702794 0.397166 1.674541 0.000201 49 H 7.595201 -1.105547 19.080520 0.137315 1.134915 0.84627927E+01 0.83222861E+02 1.715160 1.637009 -1.182176 2.329356 0.996541 3.335704 8.976672 0.524514 1.187462 -0.731295 -0.039994 0.014514 0.011351 0.044035 -0.008568 -0.005243 0.001255 0.015486 -0.024267 -0.009651 -0.007076 0.016727 1.752861 2.046288 -0.188524 -0.040307 1.608619 0.233209 1.603676 0.000533 50 H 11.592929 -1.219499 19.743723 0.146473 1.385110 0.10687384E+02 0.11218072E+03 2.018645 1.886868 -1.449572 2.209800 0.993011 3.604700 10.249081 0.467107 1.249232 -0.717148 0.030180 0.017764 0.024181 0.042558 0.014030 0.010222 0.003152 0.000624 0.021855 -0.018722 -0.000035 0.018757 2.089411 2.368508 0.100852 0.294085 1.882344 0.385120 2.017381 0.000254 51 H 15.901682 -8.358784 12.470899 0.149302 1.062541 0.76311749E+01 0.72925973E+02 1.632687 1.553071 -0.892597 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0.137314 1.134917 0.84628070E+01 0.83223028E+02 1.715162 1.637010 -1.182176 2.329355 0.996541 3.335706 8.976676 0.524514 1.187462 -0.731296 0.039994 -0.014514 -0.011351 0.044035 -0.008568 -0.005243 0.001255 0.015486 -0.024267 -0.009651 -0.007076 0.016727 1.752862 2.046289 -0.188524 -0.040306 1.608621 0.233210 1.603676 0.000534 110 H 3.806759 16.619214 2.661773 0.146473 1.385108 0.10687368E+02 0.11218051E+03 2.018644 1.886867 -1.449571 2.209800 0.993011 3.604697 10.249071 0.467107 1.249232 -0.717148 -0.030180 -0.017764 -0.024181 0.042558 0.014030 0.010222 0.003151 0.000624 0.021856 -0.018722 -0.000035 0.018757 2.089409 2.368507 0.100852 0.294085 1.882343 0.385120 2.017379 0.000254 111 H -0.501994 23.758499 9.934597 0.149302 1.062542 0.76311834E+01 0.72926071E+02 1.632688 1.553072 -0.892597 2.476304 0.999191 3.092837 8.130578 0.540745 1.185284 -0.733668 -0.046384 0.004548 -0.004672 0.046840 -0.002321 0.002318 0.008884 0.035149 -0.013590 -0.020558 0.000433 0.020126 1.652873 2.014305 -0.086371 -0.030580 1.337680 0.170078 1.606633 -0.000012 112 H -0.751397 -6.498521 12.157222 0.140314 1.102238 0.80663158E+01 0.78380847E+02 1.682991 1.598899 -1.113031 2.364223 0.997075 3.283062 8.783350 0.530363 1.188498 -0.731110 -0.033187 -0.016050 -0.012220 0.038837 0.005666 0.007767 0.006164 0.011213 -0.007827 -0.009752 -0.004903 0.014655 1.720232 1.933453 0.210819 0.118500 1.467395 0.254701 1.759849 0.000239 113 H 0.930253 -4.422639 15.208851 0.137298 1.139190 0.84791508E+01 0.83407673E+02 1.716976 1.636285 -1.198230 2.320018 0.996421 3.345751 8.999250 0.525842 1.184123 -0.731954 -0.003631 0.022274 0.037361 0.043648 -0.000782 -0.003078 0.009762 -0.008266 0.033149 -0.010196 -0.006566 0.016763 1.757767 1.759904 0.040629 -0.067458 1.548710 0.327892 1.964686 0.000523 114 H 3.230925 -5.660785 12.130336 0.142974 1.398940 0.10855104E+02 0.11450974E+03 2.034495 1.902276 -1.495277 2.184022 0.992706 3.683943 10.537754 0.464465 1.250099 -0.716246 0.040275 0.002688 -0.013816 0.042663 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-0.047430 0.014013 0.033417 12.269098 9.893767 -3.224476 6.502150 12.616042 -2.749869 14.297485 -0.001125 399 C 21.110651 5.973828 4.687678 0.170183 41.227684 0.37179302E+03 0.83759541E+04 10.503448 6.516669 -0.026442 2.011659 0.999457 25.422690 70.723707 0.634734 0.428333 -1.060462 0.017162 -0.024681 0.011967 0.032356 -0.016548 0.015669 -0.016081 -0.025488 -0.025166 -0.024145 -0.011506 0.035651 15.535383 9.093627 -4.695509 4.900893 25.190331 -4.016290 12.322191 0.001209 400 C 21.306228 7.185161 5.287249 -0.171859 38.687606 0.44769275E+03 0.10651185E+05 10.073585 7.137301 -0.164375 1.917867 0.999135 30.289629 88.912311 0.603350 0.426697 -1.052921 -0.001600 0.028257 -0.005345 0.028803 0.020868 -0.029113 -0.007913 0.072228 0.076429 -0.054448 -0.002996 0.057444 13.134890 7.391236 -1.826960 2.593322 22.903839 1.105892 9.109597 -0.001114 401 C 20.727198 8.313328 4.712324 0.001949 40.120369 0.40866858E+03 0.93603614E+04 10.089277 6.632643 0.077308 2.034923 0.999187 26.387429 72.323040 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9.355238 21.142090 6.513278 -0.526626 30.948820 0.46638925E+03 0.10814843E+05 7.820910 6.624089 0.433106 2.184646 0.999205 27.023837 69.650313 0.748685 0.352805 -1.144537 0.002469 0.011879 -0.018577 0.022188 0.027845 0.005186 -0.009956 0.079443 0.095295 -0.065647 0.030877 0.034770 9.255767 6.505934 1.547225 -1.798237 10.992929 -4.287958 10.268437 0.064203 579 O 12.511796 22.944108 1.374801 -0.516426 29.657711 0.44906772E+03 0.10316899E+05 7.586759 6.491265 0.430830 2.187493 0.999237 26.825845 68.858371 0.757688 0.351867 -1.145102 -0.018952 0.005554 0.006647 0.020838 -0.021101 0.022225 0.039791 0.040602 -0.001072 -0.062361 0.026929 0.035432 8.884509 8.968169 -0.880362 -4.269099 6.748084 1.115696 10.937273 0.066470 580 O 12.135735 25.165339 1.379282 -0.536366 31.940587 0.47759914E+03 0.11143859E+05 7.994949 6.708616 0.399668 2.169927 0.999200 27.256548 70.533340 0.742849 0.353373 -1.143757 -0.017283 -0.014205 0.008587 0.023963 0.034196 0.042597 -0.033431 0.001941 -0.008529 -0.073704 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0.001594 -0.022733 0.002555 0.022931 0.009013 0.043552 -0.016022 -0.024583 -0.109032 -0.067088 0.032611 0.034477 9.320360 6.581910 -1.274735 -0.881246 14.499899 2.720363 6.879272 0.067536 584 O 11.880478 7.754952 6.355543 -0.531715 31.283423 0.46806497E+03 0.10870749E+05 7.888031 6.646843 0.398511 2.172208 0.999149 27.137657 70.152625 0.745069 0.353961 -1.142832 0.009283 -0.001658 -0.020637 0.022689 -0.007470 0.008401 0.005606 0.115417 0.105773 -0.076158 0.029692 0.046466 9.293702 7.900449 -2.266931 -3.242460 9.602032 3.650687 10.378626 0.057843 585 O 4.585464 4.558061 13.912917 -0.529043 31.027991 0.46907452E+03 0.10887375E+05 7.830524 6.638872 0.466472 2.195466 0.999261 27.054996 69.651486 0.748939 0.352353 -1.145468 0.000880 -0.020582 -0.008504 0.022287 0.013143 0.038437 -0.018302 -0.025911 -0.098317 -0.062658 0.027598 0.035060 9.304917 6.407641 -2.472167 -0.735421 14.607815 1.704836 6.899295 0.068462 586 O 3.854308 3.215541 15.564202 -0.522395 30.706391 0.46311261E+03 0.10728243E+05 7.802109 6.616640 0.394341 2.173768 0.999125 26.980669 69.680423 0.745838 0.354503 -1.142281 0.006495 -0.010362 -0.020680 0.024025 0.007747 0.007592 0.011549 0.106643 0.079803 -0.068457 0.023733 0.044724 9.234574 7.808250 -2.710001 -2.996434 9.706186 3.405229 10.189285 0.057844 587 O 6.154384 -2.335084 14.034355 -0.538195 31.296243 0.47363576E+03 0.11032056E+05 7.881552 6.679666 0.406748 2.171167 0.999194 27.319162 70.710437 0.744385 0.353262 -1.143466 -0.010702 0.017838 0.001759 0.020876 -0.018178 0.042110 0.034772 -0.000619 -0.087914 -0.072459 0.031842 0.040617 9.227992 6.425580 -1.637719 -0.036075 14.459857 -2.418275 6.798538 0.060577 588 O 4.648933 -1.508734 15.465618 -0.524798 30.818209 0.46318628E+03 0.10730901E+05 7.812683 6.610527 0.396424 2.172036 0.999167 27.065518 69.913820 0.747271 0.353792 -1.142799 0.007865 0.008321 -0.018173 0.021479 0.041543 0.007710 -0.001083 0.065517 0.097251 -0.069299 0.027874 0.041425 9.259510 6.802713 1.562003 -1.818226 11.321826 -4.354591 9.653991 0.063547 589 O 20.296316 10.610634 4.847653 -0.530758 30.875444 0.47010907E+03 0.10932923E+05 7.827143 6.667675 0.380550 2.165917 0.999158 27.182718 70.375239 0.742655 0.354635 -1.141997 0.013623 -0.019652 -0.005165 0.024463 -0.011469 -0.037175 -0.032407 0.010892 -0.105053 -0.067803 0.025826 0.041977 9.196131 5.828517 -0.433477 0.147113 14.930293 1.750897 6.829582 0.060106 590 O 21.443904 9.657106 6.513278 -0.526735 30.953239 0.46647079E+03 0.10817241E+05 7.821793 6.624779 0.432596 2.184476 0.999202 27.025385 69.656678 0.748625 0.352817 -1.144524 -0.002474 -0.011870 -0.018561 0.022170 0.027871 -0.005179 0.009976 0.079460 0.095220 -0.065660 0.030901 0.034760 9.256944 6.506929 1.547987 1.798765 10.994488 4.288599 10.269414 0.064214 591 O 18.287270 7.855013 1.374801 -0.516440 29.657610 0.44906952E+03 0.10316964E+05 7.586767 6.491294 0.430776 2.187473 0.999238 26.826093 68.859391 0.757683 0.351868 -1.145100 0.018938 -0.005539 0.006628 0.020815 -0.021106 -0.022250 -0.039777 0.040601 -0.001100 -0.062361 0.026913 0.035448 8.884485 8.968242 -0.880308 4.269098 6.748059 -1.115586 10.937154 0.066473 592 O 18.663331 5.633782 1.379282 -0.536396 31.941796 0.47762344E+03 0.11144597E+05 7.995228 6.708837 0.399595 2.169894 0.999199 27.257309 70.536460 0.742826 0.353378 -1.143749 0.017264 0.014208 0.008558 0.023941 0.034230 -0.042616 0.033454 0.001898 -0.008558 -0.073755 0.031037 0.042718 9.546779 8.691627 1.884238 4.222120 8.116150 2.975674 11.832562 0.057325 593 O 14.802936 25.839223 1.356877 -0.515012 29.677335 0.44631021E+03 0.10234524E+05 7.588274 6.468660 0.460069 2.198258 0.999281 26.735064 68.490656 0.759717 0.351579 -1.145700 0.016647 -0.004563 0.009157 0.019540 -0.026121 -0.021094 -0.039024 0.037752 -0.003454 -0.063303 0.030228 0.033075 8.927175 9.919001 -1.277049 4.378014 6.730095 -1.118848 10.132429 0.066221 594 O 15.168218 23.622304 1.389589 -0.537846 31.718438 0.48402559E+03 0.11338420E+05 7.976995 6.770123 0.381071 2.162310 0.999166 27.401988 71.189198 0.736319 0.355104 -1.141674 0.008910 0.012906 0.017290 0.023343 0.038254 -0.042427 0.027602 -0.014370 0.022932 -0.073873 0.031664 0.042209 9.441041 9.292724 2.238193 4.195613 8.026618 2.607908 11.003780 0.058176 595 O 17.814198 21.700774 4.948926 -0.534687 31.213008 0.47389025E+03 0.11034055E+05 7.873969 6.678509 0.424684 2.178995 0.999212 27.214820 70.315135 0.745309 0.352949 -1.144280 -0.001584 0.022709 0.002562 0.022908 0.009029 -0.043528 0.016023 -0.024556 -0.108976 -0.067057 0.032609 0.034449 9.320033 6.581759 -1.274731 0.881247 14.499218 -2.720234 6.879121 0.067530 596 O 18.918662 23.044241 6.355543 -0.531659 31.281771 0.46801194E+03 0.10869216E+05 7.887777 6.646450 0.398362 2.172175 0.999146 27.136274 70.148200 0.745094 0.353960 -1.142833 -0.009281 0.001610 -0.020616 0.022666 -0.007484 -0.008368 -0.005662 0.115255 0.105769 -0.076085 0.029705 0.046381 9.293592 7.900131 -2.267126 3.242574 9.602136 -3.651051 10.378510 0.057847 597 O -4.585260 -4.557856 13.912917 -0.529025 31.025064 0.46904048E+03 0.10886355E+05 7.829938 6.638563 0.466718 2.195529 0.999262 27.054703 69.649332 0.748971 0.352346 -1.145477 -0.000894 0.020562 -0.008544 0.022285 0.013164 -0.038456 0.018370 -0.025953 -0.098413 -0.062727 0.027610 0.035116 9.304035 6.407373 -2.471821 0.735335 14.605798 -1.704358 6.898933 0.068463 598 O -3.854079 -3.215311 15.564202 -0.522401 30.705103 0.46308747E+03 0.10727525E+05 7.801901 6.616454 0.394226 2.173730 0.999125 26.980642 69.680129 0.745849 0.354502 -1.142281 -0.006509 0.010345 -0.020671 0.024015 0.007764 -0.007578 -0.011522 0.106631 0.079737 -0.068437 0.023722 0.044714 9.234362 7.808176 -2.709977 2.996426 9.705859 -3.405168 10.189049 0.057853 599 O -6.154177 2.335291 14.034355 -0.538221 31.293444 0.47361606E+03 0.11031457E+05 7.880976 6.679468 0.406687 2.171147 0.999192 27.319476 70.710262 0.744408 0.353255 -1.143474 0.010669 -0.017852 0.001747 0.020871 -0.018158 -0.042115 -0.034790 -0.000547 -0.087945 -0.072469 0.031816 0.040653 9.226986 6.425411 -1.637431 0.036215 14.457654 2.417326 6.797894 0.060574 600 O -4.648705 1.508962 15.465618 -0.524828 30.819426 0.46318821E+03 0.10730955E+05 7.812855 6.610480 0.396456 2.172036 0.999167 27.065768 69.914475 0.747284 0.353785 -1.142804 -0.007843 -0.008329 -0.018164 0.021467 0.041543 -0.007720 0.001074 0.065440 0.097246 -0.069274 0.027854 0.041420 9.259974 6.802742 1.562355 1.818374 11.323298 4.355145 9.653881 0.063560 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 23.673967 The total net atomic charge of the unit cell is 0.000000 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 4368854 The rms potential error without charges in kcal/mol is= 5.71468 The rms potential error with partial charges in kcal/mol is= 1.79242 The RRMSE value at monopole order= 0.31365 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.79222 The RRMSE value at monopole order with cloud penetration is= 0.31362 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.52043 The RRMSE value at dipole order= 0.09107 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.50827 The RRMSE value at dipole order with cloud penetration= 0.08894 ****************************************************** 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.