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-0.164734 N 4.051568 11.654797 23.136952 -0.158177 N 3.518409 6.034272 1.544685 -0.172491 N 2.622739 11.651215 4.074731 -0.164166 N 5.084389 6.193682 5.919309 -0.157736 N 1.374765 6.283238 19.766731 -0.169411 N 0.412781 11.980780 22.330098 -0.175233 N -0.065375 6.322642 0.692609 -0.164741 N 11.017568 11.654797 12.564548 -0.158169 N 10.484409 6.034272 10.355815 -0.172485 N 9.588739 11.651215 7.825769 -0.164158 N 12.050389 6.193682 5.981191 -0.157737 N 8.340765 6.283238 15.934769 -0.169400 N 7.378781 11.980780 13.371402 -0.175231 N 6.900625 6.322642 11.207891 -0.164734 N 6.908833 6.256371 0.664048 -0.158177 N 7.441992 11.876896 22.256315 -0.172488 N 8.337662 6.259953 19.726269 -0.164165 N 5.876012 11.717486 17.881691 -0.157735 N 9.585636 11.627930 4.034270 -0.169412 N 10.547620 5.930388 1.470902 -0.175234 N 11.025776 11.588526 23.108391 -0.164741 O 1.149247 1.361249 11.338796 -0.653580 O 0.889048 1.787535 9.203847 -0.617121 O -0.770058 16.347523 11.614888 -0.678512 O 0.167992 16.899187 13.533249 -0.646535 O 4.781508 2.636524 15.239780 -0.680154 O 2.863057 1.586929 14.901806 -0.626646 O 10.513947 16.193487 17.810288 -0.691195 O 8.918687 14.715816 18.305349 -0.614625 O 1.127812 16.261549 9.053900 -0.634679 O -0.776779 15.245986 8.639763 -0.662358 O 4.693143 1.481254 12.345579 -0.687232 O 3.847731 0.917052 10.351055 -0.635487 O 3.236850 16.044824 14.735199 -0.618720 O 2.847809 16.508724 12.631191 -0.658521 O 2.845154 16.549919 23.239296 -0.653579 O 3.105353 16.123633 21.104347 -0.617149 O 4.764459 1.563645 23.515388 -0.678516 O 3.826409 1.011981 1.632749 -0.646553 O -0.787107 15.274644 3.339280 -0.680171 O 1.131344 16.324239 3.001306 -0.626645 O 7.412454 1.717681 5.909788 -0.691180 O 9.007714 3.195352 6.404849 -0.614638 O 2.866589 1.649619 20.954400 -0.634675 O 4.771180 2.665182 20.540263 -0.662368 O -0.698742 16.429914 0.445079 -0.687227 O 0.146670 16.994116 22.251555 -0.635490 O 0.757551 1.866344 2.834699 -0.618745 O 1.146592 1.402444 0.730691 -0.658521 O 9.811154 16.549919 12.462204 -0.653583 O 10.071353 16.123633 14.597153 -0.617123 O 11.730459 1.563645 12.186112 -0.678514 O 10.792409 1.011981 10.267751 -0.646537 O 6.178893 15.274644 8.561220 -0.680155 O 8.097344 16.324239 8.899194 -0.626647 O 0.446454 1.717681 5.990712 -0.691197 O 2.041714 3.195352 5.495651 -0.614624 O 9.832589 1.649619 14.747100 -0.634680 O 11.737180 2.665182 15.161237 -0.662360 O 6.267258 16.429914 11.455421 -0.687235 O 7.112670 16.994116 13.449945 -0.635489 O 7.723551 1.866344 9.065801 -0.618721 O 8.112592 1.402444 11.169809 -0.658521 O 8.115247 1.361249 0.561704 -0.653580 O 7.855048 1.787535 2.696653 -0.617150 O 6.195942 16.347523 0.285612 -0.678514 O 7.133992 16.899187 22.168251 -0.646551 O 11.747508 2.636524 20.461720 -0.680170 O 9.829057 1.586929 20.799694 -0.626644 O 3.547947 16.193487 17.891212 -0.691180 O 1.952687 14.715816 17.396151 -0.614641 O 8.093812 16.261549 2.846600 -0.634675 O 6.189221 15.245986 3.260737 -0.662368 O 11.659143 1.481254 23.355921 -0.687228 O 10.813731 0.917052 1.549445 -0.635491 O 10.202850 16.044824 20.966301 -0.618744 O 9.813809 16.508724 23.070309 -0.658519 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 Sm -0.927158 17.563154 9.677011 2.072806 112.406886 0.26584078E+04 0.87659273E+05 15.225411 13.702557 2.433104 2.462125 0.999873 79.586172 186.494082 0.701321 0.264858 -1.336055 -0.005342 -0.005977 0.011018 0.013625 0.162049 -0.014066 -0.107598 0.303726 0.136474 -0.272669 0.053340 0.219329 16.708042 12.609630 -3.950389 0.172049 25.647581 0.565994 11.866915 -0.000185 2 Sm 5.025996 0.266876 14.337484 2.132232 94.054965 0.21263560E+04 0.66152100E+05 13.285795 12.037122 3.296210 2.735173 0.998190 76.514279 172.821049 0.770474 0.255529 -1.351262 0.002849 0.004981 -0.016751 0.017706 0.191587 -0.021388 -0.121603 0.282944 0.132094 -0.290411 0.044384 0.246027 14.453998 11.085672 -3.698167 0.331087 21.732757 0.438226 10.543565 -0.000193 3 Sm 4.921559 0.348014 21.577511 2.072736 112.414542 0.26586336E+04 0.87668663E+05 15.226250 13.703279 2.433097 2.462121 0.999873 79.586813 186.498231 0.701291 0.264863 -1.336046 0.005347 0.005979 0.011028 0.013636 0.162046 0.014069 0.107592 0.303729 0.136436 -0.272660 0.053328 0.219332 16.708999 12.610285 -3.950652 -0.172051 25.649183 -0.566056 11.867529 0.000079 4 Sm -1.031595 17.644292 2.436984 2.132167 94.054463 0.21263429E+04 0.66151591E+05 13.285748 12.037086 3.296254 2.735186 0.998189 76.514175 172.820689 0.770475 0.255529 -1.351262 -0.002852 -0.004980 -0.016757 0.017712 0.191584 0.021391 0.121604 0.282945 0.132085 -0.290408 0.044380 0.246028 14.453938 11.085632 -3.698136 -0.331081 21.732648 -0.438251 10.543535 0.000081 5 Sm 11.887559 0.348014 14.123989 2.072798 112.407685 0.26584312E+04 0.87660249E+05 15.225500 13.702634 2.433103 2.462125 0.999873 79.586207 186.494445 0.701318 0.264859 -1.336054 0.005339 0.005976 -0.011019 0.013625 0.162048 -0.014066 -0.107597 0.303723 0.136474 -0.272667 0.053340 0.219327 16.708144 12.609703 -3.950421 0.172049 25.647751 0.566002 11.866978 -0.000197 6 Sm 5.934405 17.644292 9.463516 2.132223 94.054994 0.21263566E+04 0.66152125E+05 13.285801 12.037126 3.296199 2.735170 0.998190 76.514255 172.821013 0.770473 0.255529 -1.351262 -0.002848 -0.004981 0.016752 0.017708 0.191586 -0.021388 -0.121603 0.282941 0.132091 -0.290409 0.044383 0.246026 14.454006 11.085678 -3.698175 0.331086 21.732770 0.438230 10.543569 -0.000183 7 Sm 6.038842 17.563154 2.223489 2.072743 112.413819 0.26586123E+04 0.87667778E+05 15.226171 13.703211 2.433098 2.462121 0.999873 79.586751 186.497836 0.701294 0.264863 -1.336047 -0.005347 -0.005978 -0.011027 0.013636 0.162046 0.014070 0.107593 0.303728 0.136439 -0.272660 0.053328 0.219332 16.708909 12.610225 -3.950629 -0.172049 25.649031 -0.566057 11.867471 0.000088 8 Sm 11.991996 0.266876 21.364016 2.132169 94.054463 0.21263429E+04 0.66151589E+05 13.285747 12.037085 3.296262 2.735188 0.998189 76.514196 172.820731 0.770475 0.255529 -1.351262 0.002853 0.004982 0.016756 0.017712 0.191585 0.021391 0.121603 0.282947 0.132082 -0.290408 0.044380 0.246029 14.453937 11.085632 -3.698139 -0.331081 21.732647 -0.438248 10.543533 0.000072 9 Cu -0.445471 8.176986 11.620362 0.234031 100.090415 0.23154608E+04 0.78670839E+05 20.563485 18.235799 0.402737 1.883042 0.999153 59.218723 173.874166 0.334724 0.538572 -1.048988 0.053624 0.031786 -0.011385 0.063368 0.019820 0.001372 -0.048006 0.056954 0.232895 -0.086676 -0.005608 0.092284 22.988369 24.871140 -4.557451 -0.081513 26.752328 4.917188 17.341639 -0.000043 10 Cu 0.627539 9.926369 13.798630 0.262699 96.565827 0.24505706E+04 0.84185228E+05 19.212469 18.015089 0.437479 1.898775 0.999277 58.291909 170.341820 0.359005 0.496634 -1.073834 0.034618 -0.064793 0.013936 0.074771 0.002573 -0.027675 0.012670 0.049267 -0.008872 -0.033858 -0.009275 0.043133 20.473423 17.681956 0.666658 0.537109 24.327359 -0.093218 19.410955 -0.000044 11 Cu 0.408648 7.955603 16.397461 0.210779 109.225210 0.25771333E+04 0.89728107E+05 20.753585 18.432569 0.393533 1.871925 0.999483 60.240398 177.694365 0.355835 0.494386 -1.074173 -0.050919 0.026612 -0.056254 0.080408 0.026863 0.036101 -0.027742 0.135110 -0.015266 -0.085632 -0.000520 0.086152 22.929016 18.737566 -3.775605 -4.248807 24.466695 3.063963 25.582786 -0.000024 12 Cu 0.271337 10.221724 17.823855 0.176179 113.201618 0.26719389E+04 0.93623378E+05 20.848695 18.422013 0.505713 1.902904 0.999522 60.268090 176.798874 0.367003 0.476298 -1.087120 0.037822 0.005357 0.002448 0.038278 0.070412 -0.001414 -0.000347 0.120001 -0.111236 -0.073971 -0.037090 0.111062 23.211340 21.109318 -6.625660 -0.298986 23.477694 0.160746 25.047008 0.000031 13 Cu 3.584338 9.914548 7.425198 0.216592 109.004944 0.25812923E+04 0.89873571E+05 20.711092 18.428631 0.405962 1.876760 0.999461 60.031686 176.850603 0.356559 0.493379 -1.075147 0.046383 -0.027992 0.058227 0.079532 0.028035 0.037816 -0.027010 0.141659 -0.020889 -0.087820 -0.003148 0.090968 22.882010 18.552073 -3.690415 -4.208639 24.106460 2.925457 25.987498 -0.000023 14 Cu 3.405529 7.888616 10.014747 0.260752 96.821550 0.24806917E+04 0.85449252E+05 19.191480 18.060047 0.437629 1.898373 0.999239 58.357036 170.556532 0.360640 0.493056 -1.076173 -0.037888 0.068070 -0.016088 0.079548 0.001333 -0.030303 0.012346 0.059344 -0.009566 -0.036552 -0.012683 0.049235 20.402294 17.554142 0.569108 0.535347 24.092818 -0.585431 19.559920 -0.000045 15 Cu 4.392112 9.677762 12.150172 0.231267 99.034071 0.22810273E+04 0.77260003E+05 20.540273 18.203881 0.418753 1.886347 0.999152 59.378941 174.433306 0.331935 0.544790 -1.045321 -0.051275 -0.033183 0.013596 0.062571 0.016744 0.000182 -0.051777 0.050930 0.231503 -0.084575 -0.009782 0.094357 22.994939 24.850360 -3.744396 -0.520481 26.460064 5.372005 17.674394 -0.000049 16 Cu 4.439872 9.734182 23.520862 0.234038 100.088957 0.23154226E+04 0.78669221E+05 20.563299 18.235660 0.402713 1.883040 0.999153 59.218056 173.871892 0.334725 0.538572 -1.048987 -0.053620 -0.031781 -0.011382 0.063362 0.019822 -0.001377 0.048012 0.056952 0.232903 -0.086681 -0.005609 0.092289 22.988132 24.870849 -4.557378 0.081505 26.752046 -4.917124 17.341500 0.000054 17 Cu 3.366862 7.984799 1.898130 0.262691 96.565559 0.24505631E+04 0.84184894E+05 19.212424 18.015054 0.437472 1.898774 0.999277 58.291798 170.341335 0.359006 0.496634 -1.073835 -0.034624 0.064793 0.013940 0.074774 0.002580 0.027659 -0.012669 0.049276 -0.008873 -0.033857 -0.009265 0.043121 20.473365 17.681906 0.666649 -0.537097 24.327277 0.093210 19.410912 0.000073 18 Cu 3.585753 9.955565 4.496961 0.210788 109.224242 0.25771018E+04 0.89726691E+05 20.753411 18.432412 0.393547 1.871933 0.999483 60.239964 177.692470 0.355838 0.494384 -1.074175 0.050940 -0.026608 -0.056281 0.080439 0.026869 -0.036082 0.027735 0.135118 -0.015261 -0.085630 -0.000515 0.086144 22.928832 18.737407 -3.775607 4.248770 24.466530 -3.063964 25.582559 0.000036 19 Cu 3.723064 7.689444 5.923355 0.176181 113.201768 0.26719432E+04 0.93623516E+05 20.848649 18.421974 0.505739 1.902911 0.999522 60.268209 176.798913 0.367005 0.476295 -1.087122 -0.037827 -0.005358 0.002430 0.038282 0.070405 0.001372 0.000368 0.120006 -0.111241 -0.073967 -0.037092 0.111059 23.211289 21.109269 -6.625644 0.298964 23.477647 -0.160736 25.046951 0.000039 20 Cu 0.410063 7.996620 19.325698 0.216599 109.004597 0.25812803E+04 0.89872979E+05 20.710962 18.428515 0.405996 1.876772 0.999461 60.031470 176.849342 0.356562 0.493375 -1.075150 -0.046404 0.027992 0.058254 0.079564 0.028039 -0.037792 0.027002 0.141662 -0.020881 -0.087813 -0.003142 0.090955 22.881866 18.551949 -3.690413 4.208600 24.106335 -2.925463 25.987314 0.000020 21 Cu 0.588872 10.022552 21.915247 0.260737 96.822439 0.24807207E+04 0.85450485E+05 19.191571 18.060131 0.437652 1.898377 0.999239 58.357455 170.557873 0.360640 0.493055 -1.076173 0.037898 -0.068079 -0.016086 0.079559 0.001344 0.030283 -0.012339 0.059345 -0.009581 -0.036545 -0.012671 0.049217 20.402386 17.554226 0.569114 -0.535336 24.092921 0.585428 19.560011 0.000081 22 Cu -0.397711 8.233406 0.249672 0.231284 99.032676 0.22809903E+04 0.77258417E+05 20.540067 18.203722 0.418735 1.886347 0.999152 59.378283 174.430877 0.331937 0.544789 -1.045321 0.051268 0.033185 0.013592 0.062565 0.016740 -0.000185 0.051777 0.050939 0.231512 -0.084578 -0.009781 0.094358 22.994680 24.850031 -3.744317 0.520470 26.459786 -5.371940 17.674222 0.000065 23 Cu 11.405872 9.734182 12.180638 0.234032 100.089897 0.23154463E+04 0.78670255E+05 20.563468 18.235786 0.402715 1.883037 0.999153 59.218535 173.873725 0.334722 0.538574 -1.048986 -0.053624 -0.031784 0.011386 0.063367 0.019820 0.001372 -0.048008 0.056957 0.232905 -0.086679 -0.005609 0.092288 22.988348 24.871124 -4.557441 -0.081511 26.752296 4.917180 17.341624 -0.000040 24 Cu 10.332862 7.984799 10.002370 0.262698 96.565841 0.24505710E+04 0.84185237E+05 19.212461 18.015082 0.437481 1.898775 0.999277 58.291912 170.341788 0.359005 0.496634 -1.073834 -0.034618 0.064793 -0.013940 0.074772 0.002575 -0.027676 0.012670 0.049264 -0.008873 -0.033859 -0.009274 0.043133 20.473413 17.681956 0.666657 0.537108 24.327347 -0.093219 19.410935 -0.000019 25 Cu 10.551753 9.955565 7.403539 0.210783 109.224311 0.25771085E+04 0.89727040E+05 20.753495 18.432499 0.393511 1.871922 0.999483 60.239963 177.692966 0.355835 0.494387 -1.074173 0.050919 -0.026614 0.056252 0.080407 0.026861 0.036106 -0.027740 0.135107 -0.015253 -0.085631 -0.000521 0.086152 22.928909 18.737489 -3.775586 -4.248777 24.466589 3.063935 25.582650 -0.000018 26 Cu 10.689064 7.689444 5.977145 0.176182 113.199870 0.26718906E+04 0.93621299E+05 20.848552 18.421904 0.505671 1.902897 0.999522 60.267360 176.796606 0.367002 0.476301 -1.087118 -0.037817 -0.005357 -0.002447 0.038273 0.070421 -0.001415 -0.000347 0.119992 -0.111218 -0.073978 -0.037085 0.111063 23.211168 21.109173 -6.625599 -0.298982 23.477517 0.160744 25.046815 0.000034 27 Cu 7.376063 7.996620 16.375802 0.216590 109.004740 0.25812867E+04 0.89873340E+05 20.711082 18.428623 0.405954 1.876758 0.999461 60.031622 176.850433 0.356558 0.493379 -1.075146 -0.046385 0.027991 -0.058230 0.079535 0.028035 0.037815 -0.027008 0.141661 -0.020891 -0.087819 -0.003150 0.090969 22.881995 18.552072 -3.690408 -4.208629 24.106442 2.925452 25.987470 -0.000029 28 Cu 7.554872 10.022552 13.786253 0.260775 96.821206 0.24806782E+04 0.85448605E+05 19.191343 18.059919 0.437662 1.898384 0.999239 58.356917 170.555554 0.360644 0.493052 -1.076176 0.037892 -0.068074 0.016090 0.079553 0.001337 -0.030301 0.012344 0.059334 -0.009571 -0.036549 -0.012681 0.049230 20.402145 17.554011 0.569100 0.535341 24.092676 -0.585434 19.559749 0.000104 29 Cu 6.568289 8.233406 11.650828 0.231268 99.034167 0.22810296E+04 0.77260093E+05 20.540278 18.203883 0.418759 1.886348 0.999152 59.378991 174.433430 0.331935 0.544789 -1.045321 0.051279 0.033185 -0.013596 0.062575 0.016740 0.000182 -0.051779 0.050930 0.231506 -0.084575 -0.009784 0.094359 22.994947 24.850371 -3.744398 -0.520486 26.460076 5.372007 17.674395 -0.000032 30 Cu 6.520529 8.176986 0.280138 0.234040 100.088945 0.23154223E+04 0.78669194E+05 20.563268 18.235634 0.402717 1.883042 0.999153 59.217999 173.871584 0.334726 0.538571 -1.048988 0.053620 0.031781 0.011384 0.063362 0.019821 -0.001374 0.048011 0.056950 0.232910 -0.086679 -0.005612 0.092291 22.988095 24.870810 -4.557371 0.081496 26.752009 -4.917108 17.341465 0.000055 31 Cu 7.593539 9.926369 21.902870 0.262692 96.564774 0.24505406E+04 0.84183968E+05 19.212383 18.015024 0.437432 1.898765 0.999277 58.291404 170.340311 0.359004 0.496637 -1.073832 0.034615 -0.064786 -0.013939 0.074765 0.002576 0.027657 -0.012670 0.049285 -0.008852 -0.033857 -0.009266 0.043123 20.473314 17.681878 0.666652 -0.537103 24.327203 0.093206 19.410862 0.000058 32 Cu 7.374648 7.955603 19.304039 0.210788 109.224347 0.25771051E+04 0.89726815E+05 20.753395 18.432399 0.393556 1.871935 0.999483 60.239986 177.692421 0.355839 0.494382 -1.074176 -0.050939 0.026609 0.056281 0.080439 0.026870 -0.036081 0.027736 0.135117 -0.015262 -0.085629 -0.000514 0.086143 22.928811 18.737400 -3.775605 4.248768 24.466508 -3.063969 25.582525 0.000030 33 Cu 7.237337 10.221724 17.877645 0.176181 113.201361 0.26719322E+04 0.93623058E+05 20.848633 18.421964 0.505721 1.902907 0.999522 60.268039 176.798494 0.367004 0.476297 -1.087121 0.037826 0.005360 -0.002432 0.038281 0.070408 0.001375 0.000365 0.120006 -0.111237 -0.073969 -0.037091 0.111060 23.211268 21.109265 -6.625633 0.298961 23.477616 -0.160736 25.046923 0.000031 34 Cu 10.550338 9.914548 4.475302 0.216603 109.003822 0.25812582E+04 0.89872016E+05 20.710861 18.428432 0.405983 1.876771 0.999461 60.031083 176.847982 0.356563 0.493374 -1.075150 0.046405 -0.027995 -0.058254 0.079566 0.028036 -0.037795 0.027001 0.141659 -0.020872 -0.087812 -0.003142 0.090954 22.881748 18.551867 -3.690400 4.208569 24.106228 -2.925441 25.987148 0.000025 35 Cu 10.371529 7.888616 1.885753 0.260738 96.821526 0.24806922E+04 0.85449287E+05 19.191494 18.060064 0.437635 1.898375 0.999239 58.357002 170.556522 0.360640 0.493057 -1.076172 -0.037896 0.068082 0.016084 0.079560 0.001343 0.030283 -0.012342 0.059351 -0.009573 -0.036550 -0.012670 0.049220 20.402299 17.554159 0.569114 -0.535341 24.092829 0.585426 19.559910 0.000078 36 Cu 11.358112 9.677762 23.551328 0.231285 99.032503 0.22809851E+04 0.77258215E+05 20.540068 18.203722 0.418725 1.886345 0.999152 59.378206 174.430728 0.331936 0.544790 -1.045320 -0.051273 -0.033192 -0.013588 0.062573 0.016738 -0.000188 0.051776 0.050924 0.231509 -0.084570 -0.009787 0.094357 22.994681 24.850035 -3.744316 0.520466 26.459789 -5.371941 17.674220 0.000068 37 H 0.418234 5.767396 13.038188 0.079955 1.048551 0.77252468E+01 0.76289241E+02 1.785528 1.685920 -1.233864 2.279798 0.993635 3.941605 11.609208 0.449534 1.379727 -0.685610 0.005405 0.016654 0.040134 0.043787 -0.002733 0.005148 0.001049 -0.013489 0.027757 -0.013136 0.002651 0.010485 1.813848 1.457875 0.014003 0.136191 1.596763 0.374115 2.386907 -0.000033 38 H 0.918267 3.542829 12.678793 0.131882 0.935265 0.69767196E+01 0.67077271E+02 1.655588 1.607329 -1.107415 2.366962 0.996176 3.582215 10.366531 0.458767 1.388639 -0.685393 0.012679 -0.024735 0.023902 0.036659 -0.006132 0.005756 -0.004889 -0.011855 0.019002 -0.012406 -0.000462 0.012868 1.650277 1.483556 -0.162100 0.213861 1.618775 -0.291592 1.848501 -0.000045 39 H 0.012333 4.115986 8.811130 0.143475 0.834998 0.59879061E+01 0.55651679E+02 1.561447 1.508710 -1.142979 2.360718 0.996440 3.498000 10.093926 0.462312 1.425503 -0.677988 -0.000667 -0.017338 -0.035750 0.039738 -0.001731 0.002124 0.004588 -0.011940 0.013315 -0.009058 0.000354 0.008704 1.573808 1.312100 -0.017470 0.075513 1.349126 0.174833 2.060199 -0.000012 40 H -0.454858 6.344136 9.341893 0.088975 0.995216 0.73489428E+01 0.71676891E+02 1.727886 1.648363 -1.196000 2.306200 0.994186 3.829759 11.212051 0.452939 1.386476 -0.684734 -0.013897 0.027667 -0.036105 0.047562 -0.003717 0.008885 -0.002486 -0.015945 0.034636 -0.016970 0.001668 0.015303 1.752421 1.515433 -0.178121 0.199515 1.782581 -0.402195 1.959249 -0.000012 41 H 0.842293 12.507369 15.242160 0.087248 1.008831 0.72942920E+01 0.71252905E+02 1.762002 1.653737 -1.301022 2.251135 0.993301 3.963687 11.742631 0.445970 1.405986 -0.680032 0.013364 -0.008767 0.041945 0.044887 0.000016 0.006675 0.002038 -0.010859 0.030440 -0.012497 0.000063 0.012435 1.816274 1.514542 -0.078793 0.211997 1.528397 -0.313993 2.405883 -0.000008 42 H 0.521222 14.778505 14.913707 0.139527 1.021346 0.78517341E+01 0.77963770E+02 1.773301 1.718579 -1.364423 2.250300 0.993502 3.727831 11.060538 0.437295 1.410602 -0.680865 0.003581 0.020988 0.032033 0.038463 -0.007937 0.000386 0.004682 -0.001414 0.022919 -0.012399 0.002454 0.009946 1.771470 1.517012 0.085833 0.103618 1.782936 0.299672 2.014461 -0.000024 43 H -0.299510 13.956382 11.057945 0.124165 0.905415 0.67202311E+01 0.64464466E+02 1.657420 1.604776 -1.326651 2.257798 0.993370 3.789609 11.210866 0.444318 1.437063 -0.674744 -0.008807 0.011492 -0.032411 0.035498 0.002691 0.006746 0.000941 -0.011698 0.032797 -0.013595 0.000563 0.013032 1.658274 1.393527 -0.054340 0.105416 1.468748 -0.214898 2.112547 -0.000030 44 H 0.096628 11.728233 11.533965 0.081330 1.050407 0.79563595E+01 0.79399827E+02 1.803824 1.723464 -1.424646 2.189744 0.991662 4.081123 12.206978 0.438409 1.399978 -0.680991 -0.001961 -0.028063 -0.035709 0.045458 -0.006240 0.006593 0.004812 -0.013691 0.035385 -0.017313 0.003003 0.014310 1.826317 1.501364 0.048346 0.032915 1.975887 0.482976 2.001700 -0.000031 45 H 3.105832 7.076702 15.537293 0.094113 1.013986 0.72738109E+01 0.71107530E+02 1.776615 1.658833 -1.340328 2.236061 0.993187 3.971745 11.827779 0.441650 1.418647 -0.677511 0.025263 0.039165 -0.004178 0.046793 0.006304 -0.006206 -0.000055 0.001657 -0.032770 -0.013148 0.000347 0.012801 1.822994 1.711853 0.398443 -0.060125 2.305664 -0.029163 1.451463 -0.000015 46 H 4.254510 5.124385 15.108875 0.126711 0.934916 0.66144235E+01 0.62717126E+02 1.654906 1.562195 -1.041168 2.397188 0.996826 3.533034 10.135151 0.466877 1.383597 -0.686396 0.035205 -0.000098 -0.010950 0.036869 0.001231 -0.008590 -0.000638 0.007568 -0.025687 -0.012204 0.000330 0.011874 1.696077 2.217460 0.026672 -0.248495 1.392758 0.027000 1.478012 -0.000029 47 H 0.964469 3.062810 15.934769 0.134279 1.073048 0.78918482E+01 0.77034069E+02 1.723098 1.639920 -1.002524 2.419101 0.998190 3.335452 9.240776 0.491026 1.277903 -0.710828 -0.017707 -0.033323 0.003596 0.037907 0.004408 -0.005401 -0.003911 -0.001183 -0.036276 -0.013962 0.001718 0.012244 1.734419 1.707539 0.338912 -0.054608 2.045554 -0.040116 1.450165 -0.000047 48 H -0.128370 5.031247 16.341767 0.093552 1.175058 0.85046716E+01 0.85233379E+02 1.872618 1.729196 -1.130034 2.336869 0.995643 3.717799 10.701276 0.463545 1.318446 -0.699914 -0.044054 -0.006625 0.012238 0.046200 0.006712 -0.006603 -0.003828 0.003231 -0.043557 -0.016453 0.000417 0.016036 1.939859 2.687387 -0.000528 -0.277776 1.484054 0.031999 1.648137 -0.000022 49 H 0.317132 13.119931 17.800768 0.096772 1.064234 0.71727993E+01 0.69640315E+02 1.812444 1.627462 -1.249589 2.269580 0.995260 3.919354 11.504455 0.455585 1.384728 -0.683923 0.041814 0.012078 -0.003291 0.043647 -0.003967 0.001753 0.001278 -0.001344 -0.028473 -0.009932 0.001161 0.008770 1.931657 2.814849 0.212133 -0.082572 1.424654 -0.013148 1.555468 0.000007 50 H -1.158861 14.928959 17.917393 0.135199 1.180236 0.91496656E+01 0.93336681E+02 1.886012 1.805157 -1.195529 2.328016 0.995975 3.583096 10.386406 0.449576 1.335537 -0.698053 0.009908 0.034758 0.000413 0.036144 0.005074 -0.000797 0.003084 -0.004686 -0.012144 -0.006344 -0.001674 0.008018 1.885785 1.844217 0.303710 -0.003683 2.212348 0.024069 1.600788 -0.000003 51 H 9.736142 12.324675 17.884071 0.120745 1.040016 0.74645445E+01 0.73682037E+02 1.823259 1.691886 -1.603626 2.115679 0.992066 4.075136 12.323132 0.431497 1.438036 -0.673052 -0.035415 -0.005318 0.000202 0.035812 0.002744 0.002117 -0.002226 0.010727 -0.026182 -0.009722 -0.000793 0.010515 1.901859 2.634370 0.178116 -0.002037 1.522524 0.013790 1.548684 0.000007 52 H 11.377929 10.649980 17.826949 0.066418 1.138529 0.83533854E+01 0.84404580E+02 1.899635 1.760906 -1.444662 2.166846 0.991979 4.236947 12.762750 0.435473 1.392007 -0.681789 -0.010046 -0.038655 -0.000850 0.039948 0.003257 -0.000307 0.000458 -0.000180 -0.034545 -0.011536 0.002520 0.009016 1.945129 1.748729 0.338853 0.004609 2.563870 0.022614 1.522787 0.000010 53 H 4.140361 12.849472 7.737705 0.092652 1.152597 0.82404899E+01 0.82087933E+02 1.862558 1.711991 -1.155239 2.328046 0.995262 3.720710 10.741788 0.460998 1.333771 -0.696610 0.042216 0.006565 -0.006778 0.043258 0.005340 -0.003965 -0.001052 0.005549 -0.045446 -0.015754 0.001631 0.014123 1.934308 2.753414 0.010144 -0.182612 1.470626 0.036337 1.578882 -0.000022 54 H 3.051050 14.746265 8.149462 0.123239 1.119406 0.83434037E+01 0.82809432E+02 1.786727 1.696277 -1.011239 2.404309 0.997828 3.486152 9.826698 0.477186 1.293248 -0.706768 0.018461 0.029937 -0.000695 0.035179 0.003782 -0.003331 -0.002476 0.002432 -0.034271 -0.012210 0.001739 0.010471 1.800577 1.792839 0.364411 -0.006796 2.125528 0.040959 1.483362 -0.000045 55 H -0.365773 12.684689 8.565980 0.132131 0.938360 0.66585429E+01 0.63324731E+02 1.667189 1.574045 -1.099453 2.373835 0.996240 3.545657 10.230993 0.461557 1.395361 -0.684033 -0.036264 -0.000929 0.008966 0.037367 0.001202 -0.005737 0.000737 0.008941 -0.028441 -0.011195 0.000277 0.010917 1.706989 2.283341 0.035235 -0.165552 1.396670 0.035262 1.440958 -0.000025 56 H 0.844635 10.771776 8.104240 0.097253 1.009456 0.72474159E+01 0.70792260E+02 1.772260 1.656425 -1.336795 2.238333 0.993299 3.961837 11.797385 0.441684 1.419684 -0.677319 -0.024965 -0.039769 -0.000671 0.046960 0.006789 -0.004377 0.001814 0.002909 -0.032356 -0.012564 -0.000004 0.012567 1.819545 1.705282 0.393304 -0.002532 2.308726 0.068490 1.444627 -0.000009 57 H 3.983927 6.150695 12.319398 0.085170 1.034836 0.77340253E+01 0.76631109E+02 1.785443 1.699089 -1.398144 2.202521 0.992085 4.040232 12.038963 0.441620 1.399774 -0.681060 0.003396 0.028727 0.034866 0.045304 -0.005372 0.007314 0.005399 -0.013677 0.036023 -0.017301 0.002177 0.015124 1.810527 1.486264 0.055679 0.033077 1.968887 0.485235 1.976430 -0.000031 58 H 4.387328 3.920755 12.783517 0.122817 0.910427 0.67881784E+01 0.65258851E+02 1.661193 1.611098 -1.323522 2.258420 0.993278 3.795973 11.229959 0.444322 1.433910 -0.675336 0.011666 -0.011092 0.033233 0.036927 0.002626 0.007119 0.000634 -0.009137 0.031694 -0.012544 -0.000402 0.012946 1.661038 1.416806 -0.056435 0.122896 1.476359 -0.205745 2.089950 -0.000032 59 H 3.573747 3.080721 8.951556 0.132842 0.979381 0.74623518E+01 0.72578470E+02 1.681999 1.643334 -1.043788 2.401603 0.997285 3.474510 9.939684 0.464052 1.357086 -0.693000 -0.002285 -0.020932 -0.032477 0.038705 -0.007039 0.005065 0.007322 -0.004742 0.033170 -0.015641 0.001290 0.014350 1.668947 1.421721 0.060917 0.040098 1.710546 0.283031 1.874574 -0.000024 60 H 3.259010 5.305288 8.582641 0.093988 1.011225 0.72713512E+01 0.70814438E+02 1.752941 1.642704 -1.230779 2.287012 0.994377 3.862464 11.342356 0.451923 1.391666 -0.683300 -0.012080 0.008001 -0.042607 0.045003 0.002583 0.009178 0.004118 -0.013484 0.031975 -0.015385 -0.000118 0.015503 1.805184 1.486340 -0.083459 0.184056 1.525599 -0.351752 2.403614 -0.000007 61 H 4.394642 11.459565 14.504329 0.093042 0.986782 0.72943043E+01 0.71059883E+02 1.722225 1.645470 -1.208998 2.301096 0.994182 3.829026 11.228295 0.451687 1.391962 -0.683592 0.008879 -0.028400 0.035922 0.046645 -0.002324 0.008124 -0.003092 -0.017091 0.033429 -0.016601 0.001942 0.014659 1.745734 1.480207 -0.154108 0.158011 1.815292 -0.410454 1.941703 -0.000018 62 H 4.055625 13.687715 15.039852 0.133961 0.857682 0.62098025E+01 0.58380565E+02 1.599828 1.543092 -1.267581 2.292445 0.994698 3.654346 10.688809 0.453084 1.437928 -0.674905 0.002350 0.016228 0.034230 0.037955 -0.001152 0.003920 0.004260 -0.014691 0.007798 -0.010246 0.001232 0.009013 1.616556 1.337798 -0.011850 0.100205 1.370150 0.176325 2.141719 -0.000016 63 H 3.146296 14.373712 11.200751 0.129020 0.936255 0.70349123E+01 0.67779412E+02 1.657040 1.614212 -1.106820 2.366855 0.996054 3.595439 10.416796 0.457692 1.388972 -0.685331 -0.010285 0.026515 -0.023636 0.036980 -0.005245 0.003998 -0.004846 -0.012421 0.019437 -0.011642 -0.000128 0.011770 1.648980 1.465088 -0.148292 0.181891 1.645235 -0.297155 1.836618 -0.000044 64 H 3.535672 12.152727 10.774713 0.086967 1.012073 0.74222614E+01 0.72634220E+02 1.750328 1.658000 -1.237220 2.282124 0.993827 3.895534 11.455763 0.450648 1.388877 -0.683851 -0.009340 -0.015349 -0.039807 0.043674 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26.943944 0.36933551E+03 0.84140867E+04 8.102360 6.638864 -0.070102 1.994326 0.998698 27.030634 78.855120 0.600790 0.447505 -1.035543 0.043222 0.014363 -0.009178 0.046461 0.019149 0.007365 -0.009893 0.004839 0.120495 -0.041240 -0.000805 0.042045 8.730424 10.480511 -0.629093 -1.483437 10.376020 1.343219 5.334742 -0.000026 178 C 0.467645 15.244195 8.701646 0.586411 22.608499 0.26067479E+03 0.54611734E+04 7.386631 5.749973 -0.141222 2.002771 0.999398 22.849671 64.614522 0.614689 0.475624 -1.016530 -0.021229 0.032287 0.002220 0.038705 0.046662 0.000474 -0.052877 0.032976 0.314220 -0.110965 -0.009620 0.120585 8.211585 8.760177 -1.468323 -0.315023 10.772336 2.113099 5.102241 -0.000040 179 C 3.905424 5.523804 11.636309 0.075945 24.214655 0.36674376E+03 0.83843470E+04 7.624628 6.684172 -0.347348 1.900822 0.997556 27.738083 82.465993 0.586456 0.456840 -1.024806 -0.008315 0.001668 -0.041256 0.042119 -0.001288 -0.002656 0.018258 0.059574 -0.006544 -0.038002 0.006763 0.031239 7.909870 5.107156 -0.579414 0.876586 10.197014 -0.238458 8.425441 -0.000052 180 C 4.133867 4.180467 11.926681 -0.147999 29.429288 0.48593870E+03 0.11825217E+05 8.474863 7.531514 -0.206929 1.911129 0.997832 30.464985 91.063502 0.574995 0.437738 -1.044029 0.001069 -0.008368 -0.020197 0.021888 0.013598 -0.002818 -0.010403 0.038347 0.020363 -0.029222 0.006687 0.022536 8.745156 5.486185 -0.529070 0.803579 12.104716 -0.163572 8.644566 -0.000075 181 C 3.978281 3.220428 10.910378 -0.009143 32.065278 0.46417870E+03 0.11058784E+05 8.877005 7.251074 -0.095107 1.981564 0.998782 27.524366 78.856257 0.605248 0.424767 -1.062208 -0.004606 0.050052 -0.007993 0.050895 -0.002544 -0.004094 0.011068 0.053565 0.031168 -0.034734 0.011112 0.023622 9.926789 5.507159 -0.696059 1.154102 15.372717 -1.736469 8.900489 -0.000052 182 C 3.660888 3.680745 9.658446 -0.138228 27.789445 0.43969120E+03 0.10441319E+05 8.131054 7.150035 -0.149821 1.936440 0.998458 29.693706 87.836778 0.591560 0.436013 -1.044486 0.003740 0.001409 0.009711 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1.938188 0.997165 27.276816 80.337825 0.591864 0.454106 -1.028795 -0.016364 -0.001890 -0.039172 0.042495 0.012482 0.000569 -0.014837 0.056111 -0.015259 -0.035277 0.001845 0.033432 7.903346 5.167988 -1.166557 0.494974 9.697620 0.727798 8.844431 -0.000041 186 C 3.939665 13.395763 14.163975 -0.131491 28.761157 0.46574471E+03 0.11196634E+05 8.333001 7.366840 -0.162487 1.937960 0.997494 29.574758 87.417887 0.583070 0.436964 -1.046127 -0.010687 0.005646 -0.007751 0.014358 0.010049 -0.012663 0.012126 0.026909 -0.019665 -0.026500 0.003506 0.022994 8.677276 5.863941 -1.849308 0.878791 10.936883 -0.055380 9.231005 -0.000044 187 C 3.541497 14.284156 13.171473 0.027422 29.838821 0.43768483E+03 0.10294163E+05 8.497002 7.094932 -0.143116 1.976762 0.998633 26.923890 77.096631 0.603824 0.431287 -1.056252 0.007856 -0.029013 -0.013882 0.033109 0.020288 0.003524 -0.012954 0.016098 0.043033 -0.032472 0.011750 0.020722 9.199623 5.964530 -2.497956 0.439586 12.983054 1.017273 8.651285 -0.000051 188 C 3.403500 13.805928 11.890980 -0.147444 28.323688 0.46040397E+03 0.11053640E+05 8.223217 7.319757 -0.144690 1.934309 0.998153 30.067673 89.270916 0.584594 0.436401 -1.044829 0.002085 0.007102 0.018689 0.020101 0.006947 -0.008395 -0.018708 0.014974 -0.038158 -0.026693 0.002776 0.023918 8.385360 5.626942 -1.387301 0.533822 10.577141 1.307051 8.951997 -0.000078 189 C 3.653639 12.466173 11.641069 0.059079 24.963095 0.37384867E+03 0.85405393E+04 7.639556 6.643603 -0.022377 2.004213 0.998268 27.363365 79.867265 0.605583 0.442734 -1.038597 0.004219 -0.026307 0.047956 0.054860 0.017141 -0.007367 0.001730 0.044954 0.023665 -0.032613 0.006047 0.026566 7.901098 5.231924 -1.408672 0.934050 9.846144 0.599325 8.625225 -0.000065 190 C 3.185328 15.691974 13.559430 0.574135 20.707075 0.25786044E+03 0.54123408E+04 7.023949 5.749447 -0.128220 2.005861 0.999536 23.241069 66.775952 0.607026 0.480727 -1.009182 0.007039 0.033008 0.009753 0.035131 0.058464 0.002828 -0.037161 0.180990 -0.019802 -0.116546 0.004965 0.111581 7.630814 5.030380 -2.053619 0.245172 10.662210 0.179543 7.199853 -0.000052 191 C 3.662111 12.482293 0.273711 0.078532 24.252642 0.35176427E+03 0.79231965E+04 7.508780 6.449908 -0.021636 2.011292 0.998408 26.879754 78.179046 0.613156 0.443493 -1.037029 0.005456 -0.012556 -0.046944 0.048900 0.020361 0.012221 -0.006291 0.054193 0.014543 -0.038614 0.003909 0.034704 7.806407 5.147863 -1.545127 -0.910843 9.819076 -0.485639 8.452283 0.000069 192 C 3.367296 13.831004 0.076163 -0.152844 28.110465 0.44851730E+03 0.10704733E+05 8.189731 7.230890 -0.143583 1.936952 0.998186 29.929500 88.778528 0.587048 0.437155 -1.043728 0.001200 0.004104 -0.010735 0.011555 0.008007 0.010246 0.018933 0.014773 -0.045051 -0.028242 0.001751 0.026492 8.379054 5.716922 -1.573387 -0.693191 10.687542 -1.170972 8.732699 0.000060 193 C 3.519338 14.325352 22.644271 0.029343 29.606982 0.43671063E+03 0.10267089E+05 8.456605 7.088170 -0.174028 1.965495 0.998482 26.976214 77.269136 0.603875 0.431425 -1.056007 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0.55474854E+04 7.018442 5.798042 -0.137747 2.002336 0.999218 23.195071 66.323270 0.607721 0.478575 -1.012325 0.012285 0.041823 -0.012338 0.045302 0.061652 -0.011496 0.028556 0.177647 -0.032565 -0.112007 -0.001593 0.113600 7.603691 5.082104 -2.087238 -0.026993 10.700079 -0.121195 7.028891 0.000035 197 C 3.392509 5.113638 2.491965 0.086980 24.636408 0.36465379E+03 0.83024645E+04 7.678926 6.632164 -0.207336 1.951907 0.997562 27.193792 79.981568 0.594729 0.452336 -1.030094 0.005398 0.012546 -0.043354 0.045454 0.011143 0.006919 -0.001150 0.062715 0.019684 -0.036684 0.004939 0.031745 8.050370 4.997580 -0.416797 -1.091140 9.939405 0.236194 9.214125 0.000063 198 C 3.593458 3.734479 2.313457 -0.147797 29.436430 0.47797693E+03 0.11592388E+05 8.485981 7.478346 -0.249845 1.899820 0.997553 30.428165 91.027531 0.575579 0.438768 -1.042618 0.002005 0.002188 -0.004082 0.005047 -0.008115 0.010921 -0.008731 0.059835 0.016917 -0.035168 0.001688 0.033480 8.816287 5.747617 -0.626281 -1.382661 11.169711 1.387585 9.531531 0.000055 199 C 3.982426 3.304610 1.040104 -0.015037 31.809491 0.46595981E+03 0.11113076E+05 8.815048 7.254806 -0.083746 1.982209 0.998971 27.660470 79.317042 0.606298 0.423579 -1.062835 -0.006194 0.055045 0.002912 0.055469 0.004575 0.002197 0.000001 0.061641 0.026317 -0.035545 0.008510 0.027035 9.778933 5.629074 -1.133360 -1.367338 14.729774 1.229206 8.977950 0.000040 200 C 4.077174 4.219871 0.021421 -0.151802 29.095004 0.47489385E+03 0.11497739E+05 8.403185 7.441986 -0.210702 1.910902 0.997694 30.432185 90.928496 0.578466 0.437333 -1.043586 0.002604 -0.008421 0.013999 0.016542 0.015051 -0.001712 0.008247 0.033060 0.004739 -0.025682 0.004013 0.021668 8.667250 5.384564 -0.694758 -0.718814 11.849627 0.102411 8.767557 0.000059 201 C 3.834205 5.566791 0.328454 0.063632 25.239624 0.38816397E+03 0.89919785E+04 7.824428 6.863081 -0.317613 1.902499 0.997754 28.202706 84.130351 0.581048 0.455045 -1.026830 -0.008984 -0.003769 0.049963 0.050904 -0.001339 0.000349 -0.020508 0.055544 0.011163 -0.039406 0.013414 0.025992 8.125988 5.239058 -0.697652 -0.937342 10.508007 0.383938 8.630899 0.000071 202 C 4.202895 1.816192 0.792573 0.713061 18.481890 0.21234968E+03 0.42682567E+04 6.696204 5.366781 -0.334525 1.983000 0.998088 21.274530 60.852236 0.599101 0.508636 -0.989830 0.034472 -0.086880 -0.016693 0.094948 -0.010723 0.078417 -0.007093 0.139434 -0.028687 -0.065852 -0.056467 0.122319 7.310277 5.053566 -0.211073 -1.780212 10.296823 0.464477 6.580442 0.000044 203 C 1.331837 11.647633 3.720096 0.093101 26.687121 0.35943084E+03 0.81347983E+04 8.057020 6.552936 -0.060897 2.001726 0.998548 26.750085 77.837408 0.604069 0.448010 -1.035020 0.037220 0.014664 0.015169 0.042784 0.015996 -0.010177 0.004503 -0.001087 0.116456 -0.036865 -0.003724 0.040589 8.716191 10.179195 -0.780757 1.923350 10.511997 -1.023847 5.457380 0.000054 204 C 0.631670 12.827979 3.467806 -0.149324 30.597621 0.43604660E+03 0.10301964E+05 8.609988 7.070963 0.068042 2.006615 0.999052 29.334354 85.699294 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0.35166850E+03 0.78859917E+04 7.715170 6.370534 0.203462 2.079507 0.999452 26.662494 76.279653 0.631152 0.432762 -1.047964 -0.033112 -0.034312 -0.006648 0.048145 0.018966 -0.006669 0.002809 0.036274 0.058166 -0.036426 0.012938 0.023488 8.183097 9.549596 -0.482844 1.509972 9.632526 -0.840290 5.367168 0.000029 208 C 0.465287 15.283600 3.286918 0.581892 23.024424 0.26695053E+03 0.56324601E+04 7.511811 5.843132 -0.163822 1.993588 0.999361 23.078985 65.740362 0.605267 0.479614 -1.013248 -0.026380 0.025695 -0.006948 0.037475 0.048947 -0.000240 0.045952 0.037743 0.341124 -0.115782 -0.009240 0.125022 8.345163 9.020514 -1.481114 0.397342 10.968419 -1.948005 5.046557 0.000019 209 C 4.594705 4.938109 5.931209 0.045983 27.888862 0.38026606E+03 0.86898100E+04 8.202825 6.660272 0.102480 2.045270 0.998979 27.034737 77.908916 0.612711 0.437449 -1.045841 0.035395 0.034665 -0.009088 0.050369 0.027108 0.001042 0.003106 0.007902 0.050321 -0.035834 0.014895 0.020939 8.907093 12.503172 -0.036019 0.458616 8.852075 -0.166416 5.366032 0.000022 210 C 5.485911 3.849110 5.990712 -0.139050 29.223576 0.41353389E+03 0.96408692E+04 8.275154 6.814150 0.165608 2.036714 0.999653 29.088060 84.399050 0.623961 0.421060 -1.056903 0.013951 -0.001164 -0.006882 0.015600 0.002576 0.003863 0.001742 -0.031892 0.101810 -0.033326 -0.000935 0.034260 8.885849 12.936689 -1.080303 0.408253 8.420407 -0.262302 5.300452 0.000009 211 C 6.803736 4.051506 6.012133 0.034868 31.347505 0.43042803E+03 0.10041434E+05 8.638480 6.935001 0.070992 2.036834 0.999524 26.667951 75.076599 0.626595 0.419009 -1.068125 -0.031800 0.017268 -0.001909 0.036236 0.026509 0.001708 0.008199 -0.016168 0.161563 -0.054756 -0.000277 0.055033 9.460947 13.285931 -1.857050 0.534546 9.629896 -0.433267 5.467013 0.000004 212 C 7.282926 5.378724 5.978811 -0.182244 33.579239 0.51515100E+03 0.12665705E+05 9.126927 7.655603 0.021746 1.970264 0.999406 30.855230 91.410049 0.583923 0.426634 -1.055293 -0.002604 -0.003722 0.001862 0.004909 -0.002813 -0.002477 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0.075129 9.209217 7.289198 1.551282 0.366933 13.662933 2.707315 6.675520 -0.000152 406 O 11.737180 2.665182 15.161237 -0.662360 33.876626 0.55435639E+03 0.13416193E+05 8.157194 7.216068 0.780647 2.264637 0.999123 29.109572 76.536819 0.718493 0.352244 -1.145498 -0.028074 0.088768 0.024467 0.096263 0.022061 0.000257 -0.027558 0.142014 0.113298 -0.098697 0.042136 0.056561 8.475192 12.206122 -0.567593 0.324515 7.079526 0.634313 6.139928 -0.000114 407 O 6.267258 16.429914 11.455421 -0.687235 42.685040 0.74361950E+03 0.19376359E+05 9.710446 8.527561 0.149632 2.062476 0.995532 30.252621 82.653497 0.640995 0.366716 -1.133527 0.018651 -0.027859 0.095865 0.101559 -0.009299 -0.024048 0.010936 0.110627 0.069865 -0.068649 0.007564 0.061086 10.222442 7.530076 -1.534840 2.552111 10.798032 -4.162515 12.339219 -0.000097 408 O 7.112670 16.994116 13.449945 -0.635489 37.502962 0.60827173E+03 0.15119103E+05 8.960979 7.732739 0.227774 2.108708 0.996623 28.878546 77.828680 0.668463 0.368638 -1.128611 -0.112105 -0.019765 -0.033226 0.118584 0.002136 -0.044102 0.033391 0.090548 -0.018460 -0.068093 -0.006760 0.074853 9.528429 7.207020 2.315137 1.405372 13.843148 3.274919 7.535117 -0.000102 409 O 7.723551 1.866344 9.065801 -0.618721 35.660261 0.63021577E+03 0.15832442E+05 8.680742 7.933101 0.141184 2.072099 0.995602 29.390304 80.101205 0.651058 0.374479 -1.122160 -0.059945 0.110100 -0.016106 0.126391 0.034049 0.000045 -0.006944 0.131937 0.112361 -0.093313 0.037661 0.055653 8.796641 6.077222 -0.812732 0.324777 8.335199 1.131765 11.977503 -0.000083 410 O 8.112592 1.402444 11.169809 -0.658521 38.994546 0.68490717E+03 0.17490490E+05 9.147030 8.157502 0.407660 2.141710 0.996800 30.021320 81.308488 0.658297 0.364346 -1.134900 -0.020364 0.065869 0.061825 0.092605 0.002367 0.036266 -0.084890 0.086177 -0.025191 -0.113892 0.030337 0.083555 9.818617 7.853422 -2.542738 1.061248 13.272581 -3.663238 8.329849 -0.000131 411 O 8.115247 1.361249 0.561704 -0.653580 38.112270 0.67588003E+03 0.17197089E+05 8.994533 8.094214 0.410419 2.144737 0.996846 29.870008 80.663537 0.662231 0.363506 -1.135933 -0.021709 0.057070 -0.051934 0.080158 0.012079 -0.046916 0.081591 0.080370 -0.010799 -0.114396 0.028670 0.085726 9.613700 7.757848 -2.293736 -0.869940 12.927044 3.560681 8.156208 0.000075 412 O 7.855048 1.787535 2.696653 -0.617150 33.271353 0.58361323E+03 0.14333090E+05 8.149625 7.516668 0.456190 2.176467 0.997452 28.734784 76.561728 0.686965 0.363042 -1.134817 -0.060982 0.093845 0.019635 0.113627 0.035413 0.009998 -0.009343 0.117158 0.108665 -0.087667 0.034208 0.053459 8.206703 5.920589 -0.920893 0.026701 7.984184 -1.200018 10.715337 0.000064 413 O 6.195942 16.347523 0.285612 -0.678514 41.095560 0.70414939E+03 0.18120002E+05 9.474029 8.307537 0.064411 2.046253 0.994802 29.701753 80.942823 0.647592 0.367545 -1.131601 0.004473 -0.027038 -0.098254 0.102004 -0.008719 0.023443 -0.012444 0.111403 0.052896 -0.066614 0.005232 0.061382 9.987387 7.728412 -1.608804 -2.662959 10.483840 4.117905 11.749909 0.000056 414 O 7.133992 16.899187 22.168251 -0.646551 37.924113 0.62140682E+03 0.15525646E+05 9.002848 7.815060 0.297138 2.123882 0.997045 29.185422 78.815231 0.665139 0.368570 -1.128856 -0.106034 -0.018697 0.036345 0.113639 -0.001379 0.055718 -0.030849 0.100604 -0.018468 -0.070500 -0.018500 0.089000 9.491136 7.410333 2.284748 -1.675391 13.366427 -3.098056 7.696647 0.000055 415 O 11.747508 2.636524 20.461720 -0.680170 35.799939 0.59278357E+03 0.14605295E+05 8.512722 7.501055 0.631843 2.210675 0.998733 29.771707 79.277369 0.698413 0.355943 -1.141204 -0.036820 0.101650 -0.021204 0.110173 0.030451 -0.000427 0.015701 0.152209 0.118076 -0.103334 0.040744 0.062590 8.868535 12.868150 -0.571929 -0.225222 7.396587 -0.598055 6.340869 0.000023 416 O 9.829057 1.586929 20.799694 -0.626644 35.599381 0.56970583E+03 0.13906171E+05 8.563100 7.389102 0.565049 2.198529 0.998377 29.146141 77.397685 0.698209 0.359388 -1.137792 -0.073982 0.043862 0.006718 0.086269 0.094512 -0.009433 -0.014492 -0.070406 0.165503 -0.128441 0.044710 0.083731 9.164916 7.303810 1.712397 -0.297756 13.657082 -2.348986 6.533855 0.000043 417 O 3.547947 16.193487 17.891212 -0.691180 45.510353 0.81167796E+03 0.21792532E+05 10.274073 9.029801 -0.155250 1.914978 0.997813 33.324037 94.879212 0.605589 0.376707 -1.116913 0.009913 -0.082468 0.001967 0.083084 0.139480 -0.036537 0.035351 -0.101228 0.322589 -0.210086 0.091977 0.118110 10.588980 7.687394 1.734719 0.587994 14.685076 1.670625 9.394470 -0.000063 418 O 1.952687 14.715816 17.396151 -0.614641 38.897222 0.59286642E+03 0.14615644E+05 9.104357 7.551067 0.610230 2.216482 0.997111 29.100218 77.646562 0.688896 0.360654 -1.136851 0.041047 0.013391 0.008051 0.043921 0.086926 0.000085 -0.001175 0.185269 0.212694 -0.162487 0.070897 0.091590 10.018429 15.665135 1.971310 2.158274 6.311878 0.270867 8.078275 -0.000010 419 O 8.093812 16.261549 2.846600 -0.634675 35.592708 0.56614676E+03 0.13798626E+05 8.567472 7.369040 0.516057 2.186081 0.998217 29.058331 77.124358 0.698675 0.359686 -1.137477 0.060032 -0.041122 -0.001115 0.072774 0.075837 -0.015881 -0.011267 -0.084523 0.163725 -0.114486 0.039357 0.075129 9.209166 7.289162 1.551266 -0.366929 13.662854 -2.707297 6.675482 0.000055 420 O 6.189221 15.245986 3.260737 -0.662368 33.876802 0.55435955E+03 0.13416290E+05 8.157226 7.216091 0.780613 2.264624 0.999123 29.109636 76.537075 0.718491 0.352244 -1.145498 0.028071 -0.088764 0.024442 0.096252 0.022059 -0.000250 0.027561 0.142020 0.113266 -0.098695 0.042124 0.056571 8.475230 12.206174 -0.567605 -0.324513 7.079568 -0.634321 6.139949 0.000035 421 O 11.659143 1.481254 23.355921 -0.687228 42.684201 0.74360137E+03 0.19375758E+05 9.710301 8.527440 0.149659 2.062489 0.995532 30.252316 82.652236 0.641002 0.366715 -1.133529 -0.018646 0.027854 0.095867 0.101558 -0.009299 0.024048 -0.010934 0.110629 0.069868 -0.068651 0.007564 0.061086 10.222279 7.529966 -1.534804 -2.552070 10.797820 4.162420 12.339053 0.000065 422 O 10.813731 0.917052 1.549445 -0.635491 37.502728 0.60826684E+03 0.15118948E+05 8.960934 7.732699 0.227782 2.108712 0.996622 28.878460 77.828311 0.668466 0.368637 -1.128612 0.112104 0.019762 -0.033230 0.118584 0.002137 0.044101 -0.033393 0.090548 -0.018478 -0.068095 -0.006758 0.074853 9.528382 7.206980 2.315134 -1.405365 13.843080 -3.274911 7.535087 0.000065 423 O 10.202850 16.044824 20.966301 -0.618744 35.659356 0.63019485E+03 0.15831759E+05 8.680529 7.932913 0.141318 2.072143 0.995602 29.390045 80.099678 0.651073 0.374474 -1.122166 0.059943 -0.110097 -0.016099 0.126387 0.034049 -0.000041 0.006939 0.131933 0.112374 -0.093313 0.037664 0.055649 8.796422 6.077085 -0.812698 -0.324767 8.334969 -1.131746 11.977213 0.000053 424 O 9.813809 16.508724 23.070309 -0.658519 38.993755 0.68489007E+03 0.17489937E+05 9.146899 8.157394 0.407682 2.141722 0.996800 30.021004 81.307263 0.658302 0.364345 -1.134901 0.020364 -0.065867 0.061826 0.092605 0.002369 -0.036264 0.084889 0.086179 -0.025192 -0.113892 0.030340 0.083552 9.818467 7.853313 -2.542687 -1.061230 13.272352 3.663174 8.329738 0.000074 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000250 The total net atomic charge of the unit cell is -0.000005 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= 21640 The rms potential error without charges in kcal/mol is= 9.06979 The rms potential error with partial charges in kcal/mol is= 1.87779 The RRMSE value at monopole order= 0.20704 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.85697 The RRMSE value at monopole order with cloud penetration is= 0.20474 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.01298 The RRMSE value at dipole order= 0.11169 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.98698 The RRMSE value at dipole order with cloud penetration= 0.10882 ****************************************************** 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.