328 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.272500 0.000000 0.000000 }, { 9.136201 20.197774 0.000000 }, { 9.136236 -0.000010 20.197758 }] Cu 18.272445 20.019019 9.920129 0.335247 Cu 9.136225 10.277637 0.178750 0.335252 Cu 22.840594 9.920132 10.277629 0.335598 Cu 13.704361 0.178740 20.019008 0.336222 Cu 13.704343 10.277632 9.920129 0.335612 Cu 22.840576 20.019024 0.178750 0.336241 Cu 18.272492 0.178745 10.277629 0.335228 Cu 27.408712 9.920127 20.019008 0.335308 H 18.170120 18.616282 12.540788 0.085939 H 19.078262 18.733428 14.653473 0.119447 H 11.979437 1.775378 13.502201 0.119103 H 11.029269 1.597638 11.417793 0.084697 H 14.453533 0.910911 17.210510 0.084601 H 13.549046 0.854358 15.097824 0.118584 H 19.233574 19.872582 16.693447 0.117143 H 20.189224 19.997807 18.773816 0.082806 H 18.170133 11.680364 17.755849 0.084794 H 19.078278 11.563218 15.643164 0.120339 H 21.115669 8.323494 16.794436 0.118064 H 20.165497 8.501234 18.878844 0.084771 H 23.589766 9.187961 13.086127 0.084787 H 22.685276 9.244514 15.198813 0.118108 H 19.233599 10.424064 13.603190 0.117664 H 20.189252 10.298839 11.522821 0.082064 H 9.238564 2.441907 8.517395 0.084791 H 8.330416 4.554594 8.634542 0.120336 H 24.565533 3.403319 11.874262 0.118062 H 7.243208 1.318909 11.696522 0.084766 H 22.091428 7.111631 11.009798 0.084785 H 22.995922 4.998944 10.953244 0.118107 H 8.175094 6.594568 9.773695 0.117661 H 25.491937 8.674939 9.898921 0.082061 H 9.238556 7.656975 1.581484 0.085936 H 8.330418 5.544288 1.464337 0.119442 H 15.429270 6.695553 18.422375 0.119098 H 16.379435 8.779963 18.600115 0.084692 H 12.955182 2.987241 19.286839 0.084595 H 13.859665 5.099928 19.343393 0.118582 H 8.175108 3.504314 0.325184 0.117136 H 7.219461 1.423943 0.199958 0.082797 H 22.942912 12.540792 11.680363 0.086403 H 22.034764 14.653479 11.563216 0.118834 H 19.997385 13.502208 8.323496 0.118080 H 20.947560 11.417797 8.501236 0.085363 H 17.523279 17.210519 9.187960 0.084921 H 18.427773 15.097831 9.244514 0.119519 H 21.879444 16.693455 10.424063 0.117757 H 20.923787 18.773826 10.298837 0.082130 H 22.942895 17.755854 18.616274 0.085310 H 22.034757 15.643167 18.733421 0.119657 H 10.861132 16.794448 1.775383 0.118364 H 11.811297 18.878859 1.597643 0.085196 H 8.387045 13.086137 0.910919 0.083432 H 9.291529 15.198825 0.854365 0.118789 H 21.879445 13.603191 19.872574 0.117591 H 20.923798 11.522820 19.997800 0.082281 H 4.465793 1.581484 2.441909 0.085318 H 5.373936 1.464336 4.554594 0.119660 H 16.547529 18.422388 3.403322 0.118371 H 15.597360 18.600129 1.318914 0.085200 H 19.021621 19.286851 7.111631 0.083440 H 18.117133 19.343406 4.998945 0.118801 H 5.529253 0.325181 6.594568 0.117596 H 6.484904 0.199954 8.674937 0.082282 H 22.738273 8.517398 7.656970 0.086404 H 23.646417 8.634546 5.544285 0.118837 H 25.683793 11.874268 6.695557 0.118082 H 24.733622 11.696527 8.779965 0.085366 H 9.885394 11.009805 2.987248 0.084925 H 8.980904 10.953250 5.099934 0.119523 H 23.801732 9.773701 3.504311 0.117758 H 6.484885 9.898928 1.423942 0.082133 H 13.602025 7.656972 8.517395 0.086405 H 14.510173 5.544285 8.634542 0.118837 H 16.547552 6.695556 11.874262 0.118083 H 15.597377 8.779967 11.696522 0.085366 H 19.021658 2.987245 11.009798 0.084927 H 18.117164 5.099933 10.953244 0.119522 H 14.665493 3.504309 9.773695 0.117760 H 15.621150 1.423938 9.898921 0.082135 H 13.602042 2.441910 1.581484 0.085313 H 14.510180 4.554597 1.464337 0.119659 H 25.683805 3.403316 18.422375 0.118366 H 24.733640 1.318905 18.600115 0.085198 H 28.157892 7.111627 19.286839 0.083436 H 27.253408 4.998939 19.343393 0.118793 H 14.665492 6.594573 0.325184 0.117596 H 15.621139 8.674944 0.199958 0.082285 H 32.079144 18.616280 17.755849 0.085318 H 31.171001 18.733428 15.643164 0.119659 H 19.997408 1.775376 16.794436 0.118372 H 20.947577 1.597635 18.878844 0.085200 H 17.523316 0.910913 13.086127 0.083441 H 18.427804 0.854358 15.198813 0.118802 H 31.015684 19.872583 13.603190 0.117598 H 30.060033 19.997810 11.522821 0.082284 H 13.806664 11.680366 12.540788 0.086403 H 12.898520 11.563218 14.653473 0.118836 H 10.861144 8.323496 13.502201 0.118082 H 11.811315 8.501237 11.417793 0.085365 H 26.659543 9.187959 17.210510 0.084924 H 27.564033 9.244514 15.097824 0.119522 H 12.743205 10.424063 16.693447 0.117759 H 30.060052 10.298836 18.773816 0.082134 H 18.374817 1.581482 7.656970 0.085939 H 17.466675 1.464336 5.544285 0.119445 H 24.565500 18.422386 6.695557 0.119103 H 25.515668 18.600126 8.779965 0.084697 H 22.091404 19.286853 2.987248 0.084598 H 22.995891 19.343406 5.099934 0.118583 H 17.311363 0.325182 3.504311 0.117141 H 16.355713 0.199957 1.423942 0.082803 H 18.374804 8.517400 2.441909 0.084795 H 17.466659 8.634546 4.554594 0.120341 H 15.429268 11.874270 3.403322 0.118067 H 16.379440 11.696530 1.318914 0.084773 H 12.955171 11.009803 7.111631 0.084787 H 13.859661 10.953250 4.998945 0.118109 H 17.311338 9.773700 6.594568 0.117663 H 16.355685 9.898925 8.674937 0.082064 H 27.306373 17.755857 11.680363 0.084793 H 28.214521 15.643170 11.563216 0.120339 H 11.979404 16.794445 8.323496 0.118066 H 29.301729 18.878855 8.501236 0.084768 H 14.453509 13.086133 9.187960 0.084787 H 13.549015 15.198820 9.244514 0.118109 H 28.369843 13.603196 10.424063 0.117661 H 11.053000 11.522825 10.298837 0.082063 H 27.306381 12.540789 18.616274 0.085940 H 28.214519 14.653476 18.733421 0.119446 H 21.115667 13.502211 1.775383 0.119102 H 20.165502 11.417801 1.597643 0.084697 H 23.589755 17.210523 0.910919 0.084598 H 22.685272 15.097836 0.854365 0.118586 H 28.369829 16.693450 19.872574 0.117139 H 29.325476 18.773821 19.997800 0.082800 C 18.765802 19.301592 12.740544 0.040487 C 19.313976 19.361377 14.008155 -0.213946 C 11.091397 0.182379 14.307486 0.081932 C 11.383756 1.081988 13.327895 -0.209235 C 10.806346 0.977364 12.074826 0.040877 C 13.567318 0.650158 17.103259 0.043619 C 13.028280 0.623901 15.832013 -0.213283 C 11.705352 0.250445 15.662957 0.084032 C 20.123444 20.129901 16.777066 -0.207407 C 11.570135 -0.009906 18.024277 0.044513 C 18.765819 10.995054 17.556093 0.042749 C 19.313995 10.935269 16.288482 -0.215450 C 20.227622 9.916493 15.989151 0.080356 C 20.519984 9.016884 16.968742 -0.206381 C 19.942572 9.121508 18.221811 0.040241 C 22.703549 9.448714 13.193378 0.042159 C 22.164509 9.474971 14.464624 -0.212583 C 20.841579 9.848427 14.633680 0.085106 C 20.123470 10.166745 13.519571 -0.208760 C 20.706364 10.108778 12.272360 0.045951 C 8.642880 2.641662 9.202704 0.042754 C 8.094702 3.909275 9.262490 -0.215437 C 7.181075 4.208605 10.281265 0.080383 C 6.888717 3.229013 11.180873 -0.206376 C 7.466131 1.975943 11.076249 0.040234 C 22.977644 7.004381 10.749045 0.042166 C 23.516686 5.733133 10.722788 -0.212570 C 24.839616 5.564078 10.349331 0.085127 C 25.557723 6.678187 10.031015 -0.208747 C 24.974827 7.925400 10.088982 0.045956 C 8.642874 7.457220 0.896175 0.040499 C 8.094702 6.189607 0.836389 -0.213913 C 16.317314 5.890267 20.015372 0.082001 C 16.024953 6.869859 19.115764 -0.209207 C 16.602360 8.122929 19.220388 0.040902 C 13.841398 3.094491 19.547592 0.043639 C 14.380433 4.365739 19.573849 -0.213248 C 15.703362 4.534794 19.947306 0.084094 C 7.285237 3.420695 0.067864 -0.207370 C 6.702348 2.173482 0.009897 0.044538 C 22.347229 12.740548 10.995054 0.039369 C 21.799051 14.008161 10.935268 -0.212428 C 20.885426 14.307492 9.916493 0.079710 C 20.593069 13.327901 9.016885 -0.206711 C 21.170483 12.074831 9.121509 0.039162 C 18.409496 17.103268 9.448713 0.042725 C 18.948538 15.832020 9.474970 -0.213809 C 20.271467 15.662965 9.848427 0.085436 C 20.989573 16.777074 10.166743 -0.209330 C 20.406677 18.024287 10.108776 0.046125 C 22.347212 17.556098 19.301583 0.042267 C 21.799040 16.288485 19.361369 -0.215287 C 11.749179 15.989164 0.182386 0.082667 C 11.456816 16.968755 1.081994 -0.208222 C 12.034224 18.221825 0.977370 0.039665 C 9.273261 13.193388 0.650166 0.043702 C 9.812297 14.464636 0.623909 -0.212993 C 11.135226 14.633691 0.250452 0.084122 C 20.989574 13.519572 20.129894 -0.208536 C 11.270448 12.272369 -0.009897 0.045411 C 5.061478 0.896174 2.641665 0.042258 C 5.609653 0.836388 3.909276 -0.215298 C 15.659481 20.015386 4.208607 0.082632 C 15.951844 19.115778 3.229016 -0.208232 C 15.374434 19.220403 1.975947 0.039656 C 18.135404 19.547604 7.004380 0.043707 C 17.596366 19.573862 5.733134 -0.213049 C 16.273436 19.947319 5.564078 0.084109 C 6.419124 0.067861 6.678187 -0.208547 C 7.002016 0.009893 7.925398 0.045408 C 23.333955 9.202708 7.457214 0.039357 C 23.882131 9.262494 6.189603 -0.212452 C 24.795753 10.281270 5.890272 0.079650 C 25.088111 11.180878 6.869863 -0.206729 C 24.510699 11.076253 8.122932 0.039138 C 8.999178 10.749052 3.094499 0.042711 C 8.460138 10.722794 4.365745 -0.213832 C 7.137210 10.349337 4.534801 0.085382 C 6.419103 10.031021 3.420692 -0.209351 C 7.001996 10.088989 2.173481 0.046107 C 14.197708 7.457216 9.202704 0.039351 C 14.745886 6.189603 9.262490 -0.212470 C 15.659511 5.890272 10.281265 0.079637 C 15.951868 6.869863 11.180873 -0.206744 C 15.374454 8.122933 11.076249 0.039133 C 18.135441 3.094496 10.749045 0.042692 C 17.596399 4.365744 10.722788 -0.213843 C 16.273470 4.534799 10.349331 0.085357 C 15.555364 3.420690 10.031015 -0.209356 C 16.138260 2.173477 10.088982 0.046086 C 14.197725 2.641666 0.896175 0.042256 C 14.745897 3.909279 0.836389 -0.215316 C 24.795758 4.208600 20.015372 0.082610 C 25.088121 3.229009 19.115764 -0.208246 C 24.510713 1.975939 19.220388 0.039643 C 27.271676 7.004376 19.547592 0.043680 C 26.732640 5.733128 19.573849 -0.213017 C 25.409711 5.564073 19.947306 0.084061 C 15.555363 6.678192 0.067864 -0.208553 C 16.138253 7.925405 0.009897 0.045380 C 31.483459 19.301590 17.556093 0.042251 C 30.935284 19.361376 16.288482 -0.215312 C 20.885456 0.182378 15.989151 0.082612 C 20.593093 1.081986 16.968742 -0.208244 C 21.170503 0.977361 18.221811 0.039648 C 18.409533 0.650160 13.193378 0.043692 C 18.948571 0.623902 14.464624 -0.213058 C 20.271501 0.250445 14.633680 0.084084 C 30.125813 20.129903 13.519571 -0.208553 C 20.406720 -0.009903 12.272360 0.045390 C 13.210982 10.995056 12.740544 0.039365 C 12.662806 10.935270 14.008155 -0.212445 C 11.749184 9.916494 14.307486 0.079669 C 11.456826 9.016886 13.327895 -0.206726 C 12.034238 9.121511 12.074826 0.039150 C 27.545759 9.448712 17.103259 0.042708 C 28.084799 9.474970 15.832013 -0.213821 C 29.407727 9.848427 15.662957 0.085396 C 30.125834 10.166743 16.777066 -0.209338 C 29.542941 10.108775 18.024277 0.046105 C 17.779135 0.896172 7.457214 0.040486 C 17.230961 0.836387 6.189603 -0.213932 C 25.453540 20.015385 5.890272 0.081956 C 25.161181 19.115776 6.869863 -0.209220 C 25.738591 19.220400 8.122932 0.040882 C 22.977619 19.547606 3.094499 0.043631 C 23.516657 19.573863 4.365745 -0.213271 C 24.839585 19.947319 4.534801 0.084060 C 16.421493 0.067863 3.420692 -0.207399 C 15.838601 0.009896 2.173481 0.044528 C 17.779118 9.202710 2.641665 0.042735 C 17.230942 9.262495 3.909276 -0.215456 C 16.317315 10.281271 4.208607 0.080334 C 16.024953 11.180880 3.229016 -0.206381 C 16.602365 11.076256 1.975947 0.040224 C 13.841388 10.749050 7.004380 0.042156 C 14.380428 10.722793 5.733134 -0.212593 C 15.703358 10.349337 5.564078 0.085092 C 16.421467 10.031019 6.678187 -0.208770 C 15.838573 10.088986 7.925398 0.045946 C 27.902057 17.556102 10.995054 0.042734 C 28.450235 16.288489 10.935268 -0.215461 C 29.363862 15.989159 9.916493 0.080332 C 29.656220 16.968751 9.016885 -0.206392 C 29.078806 18.221821 9.121509 0.040207 C 13.567293 13.193383 9.448713 0.042155 C 13.028251 14.464631 9.474970 -0.212595 C 11.705321 14.633686 9.848427 0.085082 C 10.987214 13.519577 10.166743 -0.208769 C 11.570110 12.272364 10.108776 0.045939 C 27.902063 12.740544 19.301583 0.040471 C 28.450235 14.008157 19.361369 -0.213948 C 20.227623 14.307497 0.182386 0.081918 C 20.519984 13.327905 1.081994 -0.209230 C 19.942577 12.074835 0.977370 0.040858 C 22.703539 17.103273 0.650166 0.043621 C 22.164504 15.832025 0.623909 -0.213285 C 20.841575 15.662970 0.250452 0.084019 C 29.259700 16.777069 20.129894 -0.207403 C 20.706353 18.024292 -0.009897 0.044510 N 9.929268 0.002216 11.785190 -0.233726 N 12.858345 0.313258 18.187475 -0.238142 N 19.065489 10.096656 18.511447 -0.234420 N 21.994576 9.785614 12.109162 -0.237162 N 8.343212 1.686307 10.101101 -0.234372 N 23.686615 8.088597 10.412146 -0.237136 N 8.343203 8.412575 -0.002222 -0.233646 N 14.550373 2.010275 19.884491 -0.238074 N 22.047563 11.785194 10.096657 -0.232898 N 19.118466 18.187485 9.785612 -0.237875 N 12.911304 18.511462 0.002222 -0.233845 N 9.982237 12.109171 0.313267 -0.237227 N 5.361150 -0.002223 1.686311 -0.233880 N 17.426429 19.884503 8.088596 -0.237262 N 23.633621 10.101105 8.412568 -0.232959 N 8.290207 10.412153 2.010283 -0.237939 N 14.497374 8.412570 10.101101 -0.232959 N 17.426471 2.010279 10.412146 -0.237992 N 14.497397 1.686312 -0.002222 -0.233882 N 26.562700 8.088593 19.884491 -0.237320 N 22.047586 0.002213 18.511447 -0.233877 N 19.118508 0.313261 12.109162 -0.237315 N 12.911316 10.096659 11.785190 -0.232912 N 28.254730 9.785611 18.187475 -0.237947 N 17.479468 -0.002226 8.412568 -0.233730 N 23.686592 19.884506 2.010283 -0.238084 N 17.479448 10.101108 1.686311 -0.234468 N 14.550361 10.412150 8.088596 -0.237153 N 28.201725 18.511457 10.096657 -0.234462 N 12.858322 12.109167 9.785612 -0.237167 N 19.065498 11.785199 0.002222 -0.233766 N 21.994564 18.187489 0.313267 -0.238130 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 18.272445 20.019019 9.920129 0.335247 112.493087 0.15256856E+04 0.46147410E+05 20.104715 13.510039 1.074353 2.157961 0.994590 51.091760 136.110325 0.451382 0.448621 -1.111252 -0.000043 0.003473 0.003444 0.004892 0.069527 -0.069393 -0.042902 0.121688 -0.120949 -0.083406 -0.064097 0.147503 29.886514 21.209092 -11.148496 11.143721 34.228773 1.691502 34.221678 0.372802 2 Cu 9.136225 10.277637 0.178750 0.335252 112.490867 0.15256516E+04 0.46146079E+05 20.104374 13.509820 1.074476 2.157998 0.994590 51.091521 136.108763 0.451390 0.448616 -1.111256 0.000039 -0.003439 -0.003472 0.004887 -0.069387 0.069524 -0.042902 0.121327 -0.122049 -0.083407 -0.064092 0.147499 29.886012 21.208647 11.143159 -11.148593 34.220488 1.691497 34.228901 0.372817 3 Cu 22.840594 9.920132 10.277629 0.335598 112.484009 0.15254183E+04 0.46136935E+05 20.103535 13.508798 1.070127 2.156918 0.994569 51.088041 136.093304 0.451409 0.448617 -1.111263 -0.000001 0.003561 -0.003562 0.005037 0.069414 0.069413 0.042991 0.121355 -0.121364 -0.083443 -0.063975 0.147418 29.885834 21.206304 -11.145132 -11.145500 34.225211 -1.689545 34.225988 0.373603 4 Cu 13.704361 0.178740 20.019008 0.336222 112.518799 0.15260291E+04 0.46161418E+05 20.108899 13.513266 1.067334 2.156055 0.994527 51.086654 136.111859 0.451233 0.448734 -1.111157 0.000001 -0.003234 0.003237 0.004575 -0.068946 -0.068951 0.043120 0.121332 -0.121321 -0.083563 -0.063275 0.146839 29.891861 21.213171 11.148043 11.148386 34.230911 -1.693025 34.231500 0.373566 5 Cu 13.704343 10.277632 9.920129 0.335612 112.482360 0.15253823E+04 0.46135589E+05 20.103425 13.508687 1.070108 2.156917 0.994569 51.087288 136.091086 0.451409 0.448620 -1.111260 0.000003 -0.003561 0.003562 0.005037 0.069415 0.069416 0.042992 0.121361 -0.121367 -0.083446 -0.063977 0.147423 29.885819 21.206295 -11.145480 -11.145217 34.225827 -1.689503 34.225336 0.373651 6 Cu 22.840576 20.019024 0.178750 0.336241 112.516626 0.15259863E+04 0.46159812E+05 20.108728 13.513124 1.067315 2.156056 0.994527 51.085805 136.109276 0.451233 0.448737 -1.111155 -0.000003 0.003235 -0.003238 0.004577 -0.068948 -0.068955 0.043125 0.121329 -0.121328 -0.083568 -0.063275 0.146843 29.891734 21.213086 11.148298 11.148092 34.231291 -1.692999 34.230826 0.373630 7 Cu 18.272492 0.178745 10.277629 0.335228 112.497003 0.15257194E+04 0.46148625E+05 20.104968 13.510023 1.074460 2.157984 0.994590 51.092862 136.112924 0.451391 0.448610 -1.111260 0.000042 -0.003471 -0.003443 0.004889 0.069510 -0.069373 -0.042893 0.121665 -0.120940 -0.083390 -0.064079 0.147469 29.887250 21.209538 -11.149149 11.143790 34.230243 1.691478 34.221970 0.372762 8 Cu 27.408712 9.920127 20.019008 0.335308 112.489354 0.15256063E+04 0.46144229E+05 20.103910 13.509376 1.074674 2.158058 0.994590 51.091712 136.107278 0.451411 0.448600 -1.111269 -0.000040 0.003441 0.003475 0.004890 -0.069354 0.069494 -0.042886 0.121283 -0.122006 -0.083376 -0.064061 0.147437 29.885590 21.208280 11.143336 -11.148177 34.220624 1.691476 34.227868 0.372852 9 H 18.170120 18.616282 12.540788 0.085939 1.492854 0.11470977E+02 0.12199133E+03 2.100921 1.941825 -1.033840 2.376324 0.997141 3.633289 10.242878 0.467226 1.232682 -0.722865 -0.026824 -0.036966 -0.005607 0.046016 0.017328 0.002559 -0.009563 -0.013768 0.000760 -0.021483 0.000762 0.020720 2.178221 2.164720 0.590679 0.300494 2.374188 0.334413 1.995755 0.001174 10 H 19.078262 18.733428 14.653473 0.119447 1.272991 0.96380650E+01 0.98054277E+02 1.876656 1.771659 -1.006717 2.401263 0.998005 3.414422 9.390152 0.492978 1.221242 -0.725135 -0.007876 -0.025450 0.024508 0.036199 0.017359 0.005203 -0.007152 -0.011254 0.010316 -0.022696 0.005539 0.017158 1.907093 1.551091 0.185382 -0.042807 1.896939 -0.389599 2.273248 0.001025 11 H 11.979437 1.775378 13.502201 0.119103 1.267142 0.95728423E+01 0.97388233E+02 1.883912 1.775041 -0.991922 2.409360 0.998069 3.425817 9.472964 0.487791 1.234261 -0.722007 0.019862 0.027145 0.008046 0.034584 0.014568 0.005490 -0.006696 -0.013733 0.012682 -0.020929 0.006078 0.014850 1.917624 1.955137 0.481982 0.251930 2.016778 0.096416 1.780957 0.000776 12 H 11.029269 1.597638 11.417793 0.084697 1.369849 0.10273508E+02 0.10650149E+03 1.983859 1.834964 -1.042928 2.368350 0.997112 3.638484 10.194533 0.480730 1.229045 -0.721937 0.012629 0.033627 -0.028467 0.045833 0.018698 0.001662 -0.007238 -0.013172 0.009308 -0.022597 0.002791 0.019806 2.056459 1.696649 0.141327 -0.035071 2.117570 -0.599081 2.355158 0.001630 13 H 14.453533 0.910911 17.210510 0.084601 1.385643 0.10282411E+02 0.10674538E+03 2.008521 1.842079 -1.076003 2.353690 0.996758 3.660016 10.302606 0.476759 1.237521 -0.719830 0.043264 0.016840 0.000641 0.046430 0.013623 -0.006600 -0.005263 0.033341 0.010988 -0.023651 0.000632 0.023019 2.106596 2.791830 0.425213 0.287424 1.673979 0.120888 1.853978 0.001248 14 H 13.549046 0.854358 15.097824 0.118584 1.197862 0.88274722E+01 0.88090408E+02 1.813505 1.702364 -1.013285 2.398562 0.997888 3.408833 9.365657 0.498556 1.231118 -0.721756 0.019800 0.008063 -0.028034 0.035256 0.010611 -0.002493 -0.003092 0.031113 0.019119 -0.022192 0.005484 0.016707 1.857725 1.853711 0.140529 -0.313397 1.431096 -0.192248 2.288368 0.000962 15 H 19.233574 19.872582 16.693447 0.117143 1.203276 0.89558851E+01 0.89430536E+02 1.797181 1.697667 -1.016653 2.394285 0.997937 3.398448 9.250493 0.508278 1.206779 -0.727514 -0.031930 -0.010132 -0.003493 0.033680 0.009018 -0.003755 -0.003561 0.026719 0.019024 -0.019500 0.004134 0.015367 1.833570 2.321865 0.216533 0.152116 1.438638 0.050440 1.740207 0.000665 16 H 20.189224 19.997807 18.773816 0.082806 1.421861 0.10672278E+02 0.11203909E+03 2.055044 1.884751 -1.168835 2.311775 0.995796 3.752915 10.688908 0.467425 1.248193 -0.716935 -0.028084 -0.011918 0.032855 0.044835 0.011532 -0.005036 -0.001365 0.032101 0.013352 -0.021991 0.002630 0.019361 2.154549 2.027575 0.128064 -0.463950 1.701276 -0.339349 2.734795 0.001810 17 H 18.170133 11.680364 17.755849 0.084794 1.498469 0.11519087E+02 0.12260259E+03 2.103699 1.943916 -1.029060 2.377268 0.997210 3.640627 10.259913 0.467796 1.230179 -0.723401 -0.026957 0.037387 0.005694 0.046443 -0.017440 -0.002610 -0.009628 -0.013718 0.000963 -0.021646 0.000854 0.020792 2.181304 2.167929 -0.592563 -0.301348 2.377929 0.335387 1.998054 0.001177 18 H 19.078278 11.563218 15.643164 0.120339 1.272075 0.96331933E+01 0.98022193E+02 1.878587 1.773473 -1.017297 2.397389 0.997902 3.412156 9.394103 0.491634 1.224363 -0.724451 -0.007925 0.025264 -0.024274 0.035921 -0.017248 -0.005280 -0.007064 -0.011225 0.010735 -0.022650 0.005705 0.016946 1.909066 1.552658 -0.185702 0.042771 1.898882 -0.389960 2.275659 0.001023 19 H 21.115669 8.323494 16.794436 0.118064 1.275366 0.96483273E+01 0.98350665E+02 1.892168 1.782109 -0.997972 2.406194 0.998035 3.435926 9.510820 0.486780 1.234377 -0.721978 0.019964 -0.027488 -0.008009 0.034904 -0.014776 -0.005515 -0.006675 -0.013669 0.013053 -0.021142 0.006213 0.014929 1.926246 1.964191 -0.485922 -0.253878 2.026311 0.097365 1.788236 0.000781 20 H 20.165497 8.501234 18.878844 0.084771 1.372520 0.10301001E+02 0.10688878E+03 1.989109 1.839515 -1.058171 2.362381 0.996973 3.642062 10.219090 0.479176 1.231853 -0.721316 0.012734 -0.033607 0.028583 0.045919 -0.018704 -0.001671 -0.007150 -0.013147 0.008945 -0.022528 0.002721 0.019807 2.062033 1.700746 -0.141866 0.035083 2.123343 -0.601481 2.362011 0.001629 21 H 23.589766 9.187961 13.086127 0.084787 1.384413 0.10272016E+02 0.10661205E+03 2.007464 1.841246 -1.074284 2.354572 0.996785 3.658731 10.298254 0.476822 1.237653 -0.719800 0.043284 -0.016753 -0.000629 0.046417 -0.013753 0.006654 -0.005226 0.033097 0.011267 -0.023667 0.000650 0.023017 2.105409 2.789903 -0.424772 -0.287238 1.673233 0.120819 1.853091 0.001244 22 H 22.685276 9.244514 15.198813 0.118108 1.199625 0.88438030E+01 0.88298408E+02 1.815709 1.704288 -1.014124 2.398163 0.997929 3.411467 9.376757 0.498097 1.231624 -0.721647 0.019874 -0.007943 0.027919 0.035179 -0.010687 0.002602 -0.003138 0.031026 0.019165 -0.022207 0.005426 0.016781 1.860036 1.856069 -0.140787 0.313972 1.432528 -0.192624 2.291512 0.000963 23 H 19.233599 10.424064 13.603190 0.117664 1.203396 0.89592289E+01 0.89501677E+02 1.800226 1.700261 -1.027216 2.390673 0.997860 3.398176 9.261638 0.506703 1.210019 -0.726787 -0.031904 0.010248 0.003459 0.033687 -0.008919 0.003722 -0.003645 0.026466 0.019490 -0.019434 0.004222 0.015212 1.836817 2.326631 -0.217201 -0.152480 1.440730 0.050533 1.743091 0.000665 24 H 20.189252 10.298839 11.522821 0.082064 1.415062 0.10606925E+02 0.11110549E+03 2.041825 1.873859 -1.139015 2.323246 0.996154 3.745620 10.632291 0.471026 1.241411 -0.718407 -0.028336 0.011967 -0.033038 0.045140 -0.011655 0.005243 -0.001441 0.031887 0.014204 -0.022119 0.002725 0.019394 2.139981 2.014339 -0.126571 0.458880 1.691672 -0.335641 2.713931 0.001810 25 H 9.238564 2.441907 8.517395 0.084791 1.498452 0.11518926E+02 0.12260024E+03 2.103666 1.943889 -1.029062 2.377267 0.997209 3.640616 10.259799 0.467805 1.230162 -0.723405 0.026957 -0.005695 -0.037387 0.046442 -0.002610 -0.017440 -0.009627 -0.007341 0.020097 -0.021646 0.000853 0.020792 2.181268 2.167892 -0.301338 -0.592545 1.998023 0.335376 2.377889 0.001178 26 H 8.330416 4.554594 8.634542 0.120336 1.272101 0.96334193E+01 0.98024981E+02 1.878605 1.773488 -1.017292 2.397392 0.997902 3.412180 9.394165 0.491635 1.224355 -0.724453 0.007924 0.024273 -0.025264 0.035920 -0.005279 -0.017247 -0.007063 -0.010981 0.011471 -0.022649 0.005704 0.016944 1.909086 1.552670 0.042771 -0.185704 2.275685 -0.389969 1.898902 0.001021 27 H 24.565533 3.403319 11.874262 0.118062 1.275378 0.96484362E+01 0.98352104E+02 1.892184 1.782124 -0.998010 2.406179 0.998035 3.435938 9.510885 0.486776 1.234383 -0.721977 -0.019963 0.008009 0.027486 0.034902 -0.005516 -0.014775 -0.006676 -0.013360 0.013973 -0.021141 0.006213 0.014928 1.926263 1.964208 -0.253880 -0.485929 1.788250 0.097365 2.026330 0.000781 28 H 7.243208 1.318909 11.696522 0.084766 1.372526 0.10301053E+02 0.10688947E+03 1.989115 1.839521 -1.058137 2.362395 0.996973 3.642078 10.219145 0.479175 1.231853 -0.721316 -0.012733 -0.028584 0.033608 0.045920 -0.001671 -0.018703 -0.007150 -0.011045 0.015247 -0.022527 0.002720 0.019807 2.062040 1.700751 0.035082 -0.141865 2.362020 -0.601484 2.123349 0.001629 29 H 22.091428 7.111631 11.009798 0.084785 1.384408 0.10271988E+02 0.10661165E+03 2.007454 1.841239 -1.074277 2.354572 0.996785 3.658743 10.298273 0.476825 1.237648 -0.719801 -0.043283 0.000629 0.016754 0.046417 0.006655 -0.013754 -0.005225 0.010915 -0.055276 -0.023666 0.000648 0.023018 2.105397 2.789881 -0.287231 -0.424767 1.853083 0.120816 1.673227 0.001247 30 H 22.995922 4.998944 10.953244 0.118107 1.199643 0.88439519E+01 0.88300294E+02 1.815729 1.704304 -1.014138 2.398154 0.997929 3.411490 9.376851 0.498094 1.231626 -0.721646 -0.019875 -0.027919 0.007943 0.035179 0.002602 -0.010688 -0.003138 0.005933 -0.056123 -0.022208 0.005425 0.016783 1.860058 1.856089 0.313982 -0.140790 2.291545 -0.192630 1.432540 0.000962 31 H 8.175094 6.594568 9.773695 0.117661 1.203420 0.89594631E+01 0.89504657E+02 1.800254 1.700286 -1.027207 2.390676 0.997861 3.398220 9.261810 0.506698 1.210023 -0.726786 0.031904 -0.003459 -0.010249 0.033688 0.003722 -0.008919 -0.003644 0.003489 -0.049448 -0.019435 0.004223 0.015212 1.836846 2.326673 -0.152482 -0.217207 1.743117 0.050534 1.440749 0.000665 32 H 25.491937 8.674939 9.898921 0.082061 1.415076 0.10607060E+02 0.11110730E+03 2.041840 1.873871 -1.139020 2.323241 0.996154 3.745650 10.632404 0.471024 1.241412 -0.718407 0.028336 0.033038 -0.011967 0.045140 0.005243 -0.011655 -0.001441 0.008840 -0.054927 -0.022118 0.002724 0.019393 2.139997 2.014353 0.458884 -0.126572 2.713955 -0.335645 1.691684 0.001810 33 H 9.238556 7.656975 1.581484 0.085936 1.492837 0.11470812E+02 0.12198892E+03 2.100888 1.941797 -1.033843 2.376317 0.997141 3.633280 10.242768 0.467235 1.232664 -0.722869 0.026823 0.005606 0.036966 0.046015 0.002558 0.017328 -0.009561 -0.007268 0.020270 -0.021482 0.000763 0.020718 2.178185 2.164685 0.300485 0.590664 1.995724 0.334403 2.374146 0.001174 34 H 8.330418 5.544288 1.464337 0.119442 1.273009 0.96382197E+01 0.98056057E+02 1.876657 1.771660 -1.006734 2.401252 0.998004 3.414446 9.390169 0.492985 1.221223 -0.725139 0.007876 -0.024507 0.025447 0.036196 0.005203 0.017358 -0.007153 -0.010784 0.011724 -0.022695 0.005539 0.017157 1.907093 1.551092 -0.042810 0.185384 2.273249 -0.389600 1.896939 0.001024 35 H 15.429270 6.695553 18.422375 0.119098 1.267165 0.95730408E+01 0.97390537E+02 1.883914 1.775043 -0.991942 2.409346 0.998069 3.425847 9.472991 0.487798 1.234238 -0.722012 -0.019860 -0.008045 -0.027144 0.034582 0.005489 0.014568 -0.006695 -0.013209 0.014260 -0.020929 0.006079 0.014850 1.917626 1.955141 0.251931 0.481984 1.780957 0.096416 2.016780 0.000774 36 H 16.379435 8.779963 18.600115 0.084692 1.369863 0.10273617E+02 0.10650266E+03 1.983852 1.834958 -1.042920 2.368348 0.997112 3.638492 10.194478 0.480739 1.229023 -0.721942 -0.012629 0.028466 -0.033627 0.045832 0.001661 0.018696 -0.007237 -0.011236 0.015105 -0.022594 0.002789 0.019805 2.056451 1.696643 -0.035073 0.141327 2.355150 -0.599078 2.117560 0.001630 37 H 12.955182 2.987241 19.286839 0.084595 1.385672 0.10282675E+02 0.10674867E+03 2.008537 1.842093 -1.076009 2.353682 0.996758 3.660054 10.302699 0.476762 1.237509 -0.719832 -0.043263 -0.000639 -0.016839 0.046428 -0.006599 0.013622 -0.005261 0.011175 -0.055513 -0.023652 0.000634 0.023018 2.106613 2.791855 0.287426 0.425217 1.853993 0.120890 1.673991 0.001247 38 H 13.859665 5.099928 19.343393 0.118582 1.197891 0.88277256E+01 0.88093544E+02 1.813533 1.702387 -1.013227 2.398583 0.997890 3.408859 9.365752 0.498554 1.231115 -0.721756 -0.019796 0.028031 -0.008060 0.035251 -0.002495 0.010613 -0.003094 0.005998 -0.056227 -0.022192 0.005482 0.016710 1.857754 1.853741 -0.313412 0.140534 2.288410 -0.192254 1.431113 0.000960 39 H 8.175108 3.504314 0.325184 0.117136 1.203304 0.89561330E+01 0.89433520E+02 1.797198 1.697682 -1.016641 2.394285 0.997936 3.398483 9.250577 0.508280 1.206768 -0.727516 0.031929 0.003492 0.010132 0.033680 -0.003754 0.009018 -0.003560 0.003848 -0.049589 -0.019500 0.004134 0.015366 1.833588 2.321893 0.152119 0.216538 1.740221 0.050441 1.438650 0.000665 40 H 7.219461 1.423943 0.199958 0.082797 1.421890 0.10672536E+02 0.11204231E+03 2.055059 1.884763 -1.168823 2.311774 0.995796 3.752953 10.688991 0.467428 1.248180 -0.716938 0.028087 -0.032855 0.011917 0.044837 -0.005034 0.011531 -0.001366 0.009374 -0.054821 -0.021989 0.002631 0.019358 2.154565 2.027592 -0.463956 0.128066 2.734817 -0.339352 1.701287 0.001810 41 H 22.942912 12.540792 11.680363 0.086403 1.493995 0.11483214E+02 0.12215952E+03 2.102263 1.943069 -1.036423 2.375205 0.997044 3.634736 10.250063 0.466980 1.232947 -0.722793 0.026648 -0.005589 0.037059 0.045986 -0.002607 0.017324 0.009671 -0.007223 0.020071 -0.021536 0.000808 0.020728 2.179616 2.166031 -0.300772 0.591069 1.997202 -0.334717 2.375614 0.001174 42 H 22.034764 14.653479 11.563216 0.118834 1.280030 0.97045231E+01 0.98916466E+02 1.885102 1.778972 -1.018813 2.395605 0.997876 3.422538 9.426413 0.491379 1.222912 -0.724767 0.007964 0.024465 0.025384 0.036143 -0.005241 0.017549 0.007305 -0.010919 0.012228 -0.022967 0.005528 0.017439 1.915894 1.557107 0.043236 0.186812 2.284915 0.392824 1.905660 0.001031 43 H 19.997385 13.502208 8.323496 0.118080 1.268962 0.95858515E+01 0.97525214E+02 1.883047 1.774118 -0.985744 2.411314 0.998158 3.428844 9.472520 0.488939 1.231304 -0.722651 -0.020138 0.007815 -0.027475 0.034949 -0.005500 0.014610 0.006601 -0.013341 0.013950 -0.020964 0.006199 0.014766 1.916770 1.954404 -0.251846 0.482045 1.779836 -0.096521 2.016070 0.000776 44 H 20.947560 11.417797 8.501236 0.085363 1.364949 0.10231317E+02 0.10597321E+03 1.980894 1.832596 -1.048147 2.367128 0.997065 3.632172 10.178179 0.480406 1.230930 -0.721536 -0.012475 -0.028410 -0.033588 0.045727 -0.001670 0.018659 0.007162 -0.011211 0.014900 -0.022538 0.002832 0.019706 2.053237 1.694568 0.034856 0.140911 2.351024 0.597238 2.114121 0.001624 45 H 17.523279 17.210519 9.187960 0.084921 1.383495 0.10264564E+02 0.10652678E+03 2.007684 1.841458 -1.078590 2.353249 0.996778 3.657192 10.297137 0.476402 1.238838 -0.719551 -0.043034 0.000577 -0.016668 0.046152 0.006616 0.013745 0.005180 0.011241 -0.055166 -0.023609 0.000550 0.023060 2.105648 2.790206 -0.287229 0.424840 1.853326 -0.120812 1.673411 0.001243 46 H 18.427773 15.097831 9.244514 0.119519 1.199678 0.88452286E+01 0.88330988E+02 1.817029 1.705376 -1.018510 2.396391 0.997843 3.410747 9.380881 0.497439 1.232998 -0.721325 -0.019666 -0.027287 -0.007852 0.034539 0.002619 0.010576 0.003312 0.005638 -0.056434 -0.022273 0.005573 0.016700 1.861458 1.857470 0.314547 0.141041 2.293483 0.192887 1.433423 0.000961 47 H 21.879444 16.693455 10.424063 0.117757 1.203867 0.89644947E+01 0.89567869E+02 1.800675 1.700768 -1.030339 2.389261 0.997783 3.398866 9.264367 0.506622 1.210029 -0.726782 0.032085 -0.003424 0.010156 0.033827 0.003778 0.008945 0.003652 0.003396 -0.049348 -0.019422 0.004184 0.015237 1.837241 2.326922 -0.152539 0.217146 1.743756 -0.050590 1.441046 0.000665 48 H 20.923787 18.773826 10.298837 0.082130 1.421549 0.10665937E+02 0.11190331E+03 2.050070 1.880575 -1.149741 2.318679 0.996028 3.753092 10.669724 0.469514 1.243407 -0.717961 0.028510 0.032837 0.012029 0.045120 0.005141 0.011587 0.001403 0.009057 -0.054932 -0.022068 0.002706 0.019363 2.149085 2.022541 0.462226 0.127523 2.727165 0.338018 1.697550 0.001811 49 H 22.942895 17.755854 18.616274 0.085310 1.494836 0.11487063E+02 0.12219568E+03 2.102080 1.942633 -1.032721 2.376634 0.997171 3.635449 10.247754 0.467364 1.231980 -0.723024 0.027035 0.005622 -0.037134 0.046276 0.002547 -0.017371 0.009597 -0.007340 0.020269 -0.021543 0.000773 0.020770 2.179519 2.166106 0.300805 -0.591616 1.996566 -0.334802 2.375885 0.001175 50 H 22.034757 15.643167 18.733421 0.119657 1.266806 0.95800926E+01 0.97306532E+02 1.869593 1.765557 -1.002084 2.403570 0.998049 3.407412 9.359801 0.494207 1.220183 -0.725374 0.008106 -0.024542 -0.025542 0.036337 0.005502 -0.017256 0.007079 -0.010981 0.011560 -0.022768 0.005846 0.016921 1.899725 1.546021 -0.042477 -0.184202 2.263529 0.386923 1.889624 0.001022 51 H 10.861132 16.794448 1.775383 0.118364 1.271083 0.96079849E+01 0.97824440E+02 1.886757 1.777448 -0.992152 2.408723 0.998079 3.431121 9.487996 0.487863 1.233085 -0.722259 -0.020037 -0.008049 0.027286 0.034796 0.005528 -0.014726 0.006743 -0.013269 0.014208 -0.021110 0.006140 0.014970 1.920603 1.958302 0.252675 -0.483414 1.783429 -0.096830 2.020079 0.000779 52 H 11.811297 18.878859 1.597643 0.085196 1.369845 0.10275970E+02 0.10655397E+03 1.985654 1.836602 -1.050010 2.365865 0.997084 3.638254 10.201608 0.479867 1.230945 -0.721519 -0.012405 0.028421 0.033427 0.045596 0.001624 -0.018825 0.007170 -0.011274 0.015194 -0.022693 0.002791 0.019902 2.058323 1.698121 -0.035016 -0.141482 2.357361 0.599694 2.119488 0.001627 53 H 8.387045 13.086137 0.910919 0.083432 1.383377 0.10258551E+02 0.10636073E+03 1.999475 1.834652 -1.048907 2.363663 0.997049 3.659050 10.269558 0.480129 1.230418 -0.721375 -0.043750 -0.000611 0.016867 0.046893 -0.006564 -0.013770 0.005240 0.011447 -0.055417 -0.023700 0.000554 0.023145 2.096558 2.776552 0.285242 -0.421943 1.845882 -0.120008 1.667240 0.001249 54 H 9.291529 15.198825 0.854365 0.118789 1.200346 0.88503041E+01 0.88387395E+02 1.817180 1.705435 -1.018171 2.396291 0.997857 3.411686 9.381356 0.497657 1.232377 -0.721473 -0.019686 0.027910 0.008004 0.035080 -0.002470 -0.010682 0.003137 0.006000 -0.056364 -0.022277 0.005519 0.016758 1.861648 1.857662 -0.314781 -0.141076 2.293799 0.192994 1.433483 0.000960 55 H 21.879445 13.603191 19.872574 0.117591 1.202842 0.89537263E+01 0.89424116E+02 1.798805 1.699078 -1.024448 2.391607 0.997879 3.397445 9.255483 0.507226 1.209077 -0.727001 0.032039 0.003513 -0.010109 0.033779 -0.003829 -0.008848 0.003653 0.003510 -0.049573 -0.019429 0.004143 0.015286 1.835289 2.324267 0.152213 -0.216832 1.741781 -0.050422 1.439819 0.000663 56 H 20.923798 11.522820 19.997800 0.082281 1.417770 0.10631982E+02 0.11144636E+03 2.045463 1.876853 -1.142814 2.321767 0.996074 3.748597 10.648445 0.470302 1.242446 -0.718176 0.028225 -0.032959 -0.011888 0.044992 -0.005156 -0.011575 0.001484 0.009064 -0.054989 -0.022076 0.002686 0.019391 2.143990 2.017911 -0.460269 -0.126978 2.719790 0.336688 1.694270 0.001809 57 H 4.465793 1.581484 2.441909 0.085318 1.494842 0.11487136E+02 0.12219689E+03 2.102108 1.942656 -1.032715 2.376642 0.997172 3.635432 10.247790 0.467354 1.232002 -0.723019 -0.027033 0.037132 -0.005622 0.046273 -0.017374 0.002550 0.009596 -0.013803 0.000871 -0.021546 0.000774 0.020771 2.179548 2.166137 -0.591629 0.300810 2.375918 -0.334807 1.996590 0.001175 58 H 5.373936 1.464336 4.554594 0.119660 1.266777 0.95798167E+01 0.97303021E+02 1.869566 1.765533 -1.002090 2.403570 0.998049 3.407362 9.359627 0.494210 1.220185 -0.725374 -0.008106 0.025543 0.024542 0.036339 -0.017256 0.005502 0.007079 -0.011271 0.010691 -0.022768 0.005846 0.016922 1.899697 1.546001 -0.184197 -0.042475 1.889596 0.386915 2.263494 0.001021 59 H 16.547529 18.422388 3.403322 0.118371 1.271046 0.96076359E+01 0.97820057E+02 1.886727 1.777422 -0.992077 2.408761 0.998080 3.431059 9.487803 0.487864 1.233093 -0.722258 0.020038 -0.027285 0.008047 0.034796 -0.014725 0.005529 0.006741 -0.013740 0.012806 -0.021110 0.006142 0.014968 1.920573 1.958273 -0.483403 0.252668 2.020046 -0.096828 1.783400 0.000778 60 H 15.597360 18.600129 1.318914 0.085200 1.369842 0.10275951E+02 0.10655385E+03 1.985662 1.836609 -1.050016 2.365865 0.997084 3.638248 10.201634 0.479862 1.230956 -0.721516 0.012406 -0.033427 -0.028422 0.045597 -0.018824 0.001624 0.007169 -0.013236 0.009314 -0.022692 0.002791 0.019901 2.058331 1.698127 -0.141483 -0.035015 2.119498 0.599698 2.357368 0.001628 61 H 19.021621 19.286851 7.111631 0.083440 1.383343 0.10258213E+02 0.10635625E+03 1.999438 1.834618 -1.048927 2.363666 0.997050 3.658968 10.269249 0.480135 1.230413 -0.721377 0.043748 -0.016865 0.000608 0.046890 -0.013769 -0.006565 0.005238 0.033431 0.010549 -0.023700 0.000557 0.023143 2.096519 2.776503 -0.421935 0.285235 1.667211 -0.120005 1.845843 0.001249 62 H 18.117133 19.343406 4.998945 0.118801 1.200256 0.88495024E+01 0.88377380E+02 1.817091 1.705360 -1.018088 2.396339 0.997858 3.411554 9.380884 0.497667 1.232380 -0.721472 0.019686 -0.008004 -0.027908 0.035078 -0.010682 -0.002470 0.003137 0.031180 0.019181 -0.022276 0.005518 0.016758 1.861554 1.857569 -0.141063 -0.314749 1.433425 0.192977 2.293668 0.000961 63 H 5.529253 0.325181 6.594568 0.117596 1.202804 0.89533686E+01 0.89419535E+02 1.798758 1.699037 -1.024441 2.391615 0.997879 3.397380 9.255215 0.507236 1.209067 -0.727003 -0.032040 0.010110 -0.003513 0.033780 -0.008848 -0.003830 0.003653 0.026541 0.019523 -0.019429 0.004143 0.015286 1.835241 2.324197 -0.216823 0.152207 1.439788 -0.050421 1.741738 0.000664 64 H 6.484904 0.199954 8.674937 0.082282 1.417735 0.10631656E+02 0.11144207E+03 2.045430 1.876824 -1.142803 2.321775 0.996074 3.748547 10.648255 0.470306 1.242446 -0.718176 -0.028224 0.011889 0.032960 0.044992 -0.011575 -0.005156 0.001483 0.032028 0.013901 -0.022077 0.002686 0.019391 2.143954 2.017876 -0.126974 -0.460257 1.694244 0.336680 2.719741 0.001810 65 H 22.738273 8.517398 7.656970 0.086404 1.493997 0.11483232E+02 0.12215991E+03 2.102275 1.943079 -1.036447 2.375197 0.997043 3.634739 10.250116 0.466975 1.232958 -0.722791 -0.026648 -0.037060 0.005590 0.045987 0.017325 -0.002609 0.009672 -0.013647 0.000799 -0.021539 0.000810 0.020729 2.179629 2.166042 0.591074 -0.300776 2.375629 -0.334722 1.997215 0.001175 66 H 23.646417 8.634546 5.544285 0.118837 1.280045 0.97046711E+01 0.98918507E+02 1.885131 1.778997 -1.018846 2.395593 0.997875 3.422551 9.426523 0.491370 1.222928 -0.724764 -0.007964 -0.025385 -0.024466 0.036144 0.017551 -0.005242 0.007305 -0.011573 0.010268 -0.022969 0.005530 0.017440 1.915924 1.557128 0.186816 0.043237 1.905688 0.392833 2.284956 0.001032 67 H 25.683793 11.874268 6.695557 0.118082 1.268951 0.95857676E+01 0.97524312E+02 1.883050 1.774121 -0.985730 2.411323 0.998158 3.428840 9.472559 0.488933 1.231320 -0.722647 0.020139 0.027476 -0.007816 0.034951 0.014611 -0.005501 0.006602 -0.013650 0.013030 -0.020966 0.006197 0.014769 1.916773 1.954404 0.482042 -0.251846 2.016072 -0.096520 1.779843 0.000778 68 H 24.733622 11.696527 8.779965 0.085366 1.364953 0.10231358E+02 0.10597377E+03 1.980899 1.832600 -1.048174 2.367121 0.997066 3.632187 10.178237 0.480405 1.230930 -0.721536 0.012475 0.033589 0.028409 0.045727 0.018660 -0.001669 0.007164 -0.013056 0.009362 -0.022538 0.002829 0.019709 2.053243 1.694571 0.140912 0.034856 2.114127 0.597240 2.351031 0.001624 69 H 9.885394 11.009805 2.987248 0.084925 1.383492 0.10264543E+02 0.10652651E+03 2.007679 1.841455 -1.078599 2.353248 0.996778 3.657188 10.297121 0.476403 1.238837 -0.719551 0.043035 0.016667 -0.000577 0.046153 0.013746 0.006616 0.005180 0.033206 0.010722 -0.023611 0.000550 0.023061 2.105642 2.790193 0.424838 -0.287229 1.673409 -0.120813 1.853323 0.001244 70 H 8.980904 10.953250 5.099934 0.119523 1.199690 0.88453329E+01 0.88332429E+02 1.817057 1.705398 -1.018440 2.396428 0.997844 3.410744 9.380942 0.497430 1.233015 -0.721321 0.019666 0.007852 0.027288 0.034540 0.010577 0.002618 0.003312 0.031039 0.019761 -0.022275 0.005574 0.016701 1.861489 1.857498 0.141046 0.314563 1.433439 0.192894 2.293530 0.000962 71 H 23.801732 9.773701 3.504311 0.117758 1.203874 0.89645666E+01 0.89568904E+02 1.800695 1.700786 -1.030338 2.389263 0.997783 3.398873 9.264449 0.506614 1.210044 -0.726779 -0.032085 -0.010156 0.003423 0.033828 0.008946 0.003779 0.003652 0.026374 0.019584 -0.019424 0.004185 0.015239 1.837264 2.326956 0.217151 -0.152544 1.441059 -0.050592 1.743776 0.000666 72 H 6.484885 9.898928 1.423942 0.082133 1.421551 0.10665958E+02 0.11190366E+03 2.050080 1.880582 -1.149764 2.318671 0.996027 3.753088 10.669744 0.469511 1.243415 -0.717959 -0.028510 -0.012029 -0.032838 0.045120 0.011588 0.005142 0.001404 0.031997 0.013880 -0.022070 0.002705 0.019365 2.149096 2.022550 0.127525 0.462230 1.697557 0.338019 2.727181 0.001813 73 H 13.602025 7.656972 8.517395 0.086405 1.494002 0.11483282E+02 0.12216057E+03 2.102279 1.943083 -1.036439 2.375199 0.997044 3.634751 10.250157 0.466975 1.232956 -0.722791 -0.026649 0.005591 -0.037059 0.045987 -0.002608 0.017325 0.009672 -0.007223 0.020070 -0.021538 0.000809 0.020729 2.179634 2.166048 -0.300778 0.591075 1.997221 -0.334723 2.375632 0.001175 74 H 14.510173 5.544285 8.634542 0.118837 1.280036 0.97046118E+01 0.98917802E+02 1.885125 1.778994 -1.018812 2.395608 0.997876 3.422558 9.426553 0.491369 1.222931 -0.724763 -0.007964 -0.024467 -0.025385 0.036145 -0.005242 0.017551 0.007305 -0.010921 0.012228 -0.022969 0.005529 0.017441 1.915918 1.557127 0.043233 0.186814 2.284946 0.392825 1.905681 0.001033 75 H 16.547552 6.695556 11.874262 0.118083 1.268961 0.95858624E+01 0.97525518E+02 1.883060 1.774130 -0.985745 2.411316 0.998157 3.428853 9.472607 0.488932 1.231319 -0.722647 0.020138 -0.007816 0.027476 0.034951 -0.005500 0.014611 0.006602 -0.013342 0.013951 -0.020966 0.006198 0.014767 1.916783 1.954417 -0.251850 0.482046 1.779853 -0.096521 2.016081 0.000778 76 H 15.597377 8.779967 11.696522 0.085366 1.364952 0.10231356E+02 0.10597374E+03 1.980898 1.832600 -1.048176 2.367116 0.997065 3.632185 10.178231 0.480405 1.230931 -0.721536 0.012475 0.028412 0.033587 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0.11190054E+03 2.050056 1.880563 -1.149740 2.318684 0.996027 3.753055 10.669624 0.469513 1.243417 -0.717959 0.028511 0.012029 0.032838 0.045121 0.011587 0.005142 0.001404 0.031996 0.013878 -0.022069 0.002704 0.019364 2.149069 2.022526 0.127522 0.462221 1.697540 0.338014 2.727142 0.001815 105 H 18.374817 1.581482 7.656970 0.085939 1.492839 0.11470851E+02 0.12198965E+03 2.100907 1.941814 -1.033820 2.376332 0.997141 3.633279 10.242836 0.467227 1.232681 -0.722865 0.026824 0.036967 0.005607 0.046016 0.017328 0.002558 -0.009562 -0.013768 0.000760 -0.021482 0.000762 0.020720 2.178206 2.164704 0.590672 0.300490 2.374170 0.334409 1.995743 0.001174 106 H 17.466675 1.464336 5.544285 0.119445 1.273004 0.96381816E+01 0.98055765E+02 1.876669 1.771670 -1.006726 2.401258 0.998005 3.414437 9.390209 0.492976 1.221243 -0.725134 0.007876 0.025449 -0.024508 0.036198 0.017359 0.005203 -0.007152 -0.011253 0.010315 -0.022696 0.005538 0.017157 1.907107 1.551100 0.185384 -0.042808 1.896953 -0.389605 2.273268 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8.398083 6.382107 0.105154 2.022217 0.999832 27.881968 80.644735 0.636176 0.426391 -1.049454 0.031760 0.038606 -0.031310 0.058986 0.026827 -0.008049 0.002734 -0.031947 -0.110955 -0.039607 -0.010138 0.049745 9.996134 7.228822 1.961665 3.504422 7.971979 -0.128750 14.787602 0.019252 138 C 19.313976 19.361377 14.008155 -0.213946 36.956586 0.47038295E+03 0.11319794E+05 9.746500 7.274037 0.070513 1.976314 0.999666 31.118118 91.593162 0.603377 0.421823 -1.056919 0.014785 0.015430 -0.000653 0.021380 0.025789 -0.006311 -0.034654 -0.052345 0.051243 -0.046405 -0.011359 0.057764 11.861507 9.156520 2.744784 5.306895 8.368537 0.757847 18.059463 0.031230 139 C 11.091397 0.182379 14.307486 0.081932 39.203302 0.40938629E+03 0.94582110E+04 10.249870 6.821163 -0.108301 1.977188 0.999372 26.584059 75.165606 0.622036 0.426201 -1.060601 -0.010971 -0.003640 -0.022350 0.025162 0.015359 0.003998 -0.002929 0.031646 0.037145 -0.028677 0.011333 0.017344 14.234391 10.077711 2.206970 7.436726 8.264425 -0.410160 24.361038 0.074326 140 C 11.383756 1.081988 13.327895 -0.209235 36.380383 0.45085087E+03 0.10745039E+05 9.635056 7.115466 0.075813 1.980873 0.999708 30.849786 90.631478 0.610276 0.421119 -1.056404 -0.015588 -0.010918 0.006720 0.020183 0.035999 0.019817 0.007854 -0.018852 -0.078125 -0.038262 -0.016221 0.054483 11.786451 8.505644 1.864240 4.659543 8.245703 -1.481878 18.608007 0.023794 141 C 10.806346 0.977364 12.074826 0.040877 29.606740 0.36106916E+03 0.81604811E+04 8.475768 6.414537 0.131897 2.032288 0.999822 27.747479 80.018622 0.634175 0.427338 -1.049972 -0.043834 -0.038176 0.010106 0.059000 0.009943 -0.020549 -0.023986 -0.043297 -0.032477 -0.035687 -0.008574 0.044260 10.128582 8.034992 2.058445 4.070414 8.089718 -0.473936 14.261037 0.029522 142 C 13.567318 0.650158 17.103259 0.043619 30.259383 0.35943430E+03 0.81213457E+04 8.615039 6.409955 0.083784 2.015835 0.999831 27.829362 80.471104 0.632377 0.428669 -1.048248 -0.047566 -0.012147 0.034555 0.060034 0.020965 -0.014086 0.001390 0.036872 -0.106849 -0.039112 -0.008440 0.047553 10.420703 10.422284 1.930341 2.663851 5.357027 -0.238007 15.482800 0.020725 143 C 13.028280 0.623901 15.832013 -0.213283 37.185480 0.46270671E+03 0.11087328E+05 9.775165 7.211919 0.084461 1.982232 0.999741 30.929687 90.788958 0.606398 0.421529 -1.057297 -0.019794 -0.003714 0.003970 0.020527 0.017578 -0.032169 -0.020066 0.035928 0.079512 -0.039452 -0.018071 0.057523 11.991276 12.672884 1.780182 4.591876 5.485707 0.075448 17.815238 0.030515 144 C 11.705352 0.250445 15.662957 0.084032 39.224409 0.40312712E+03 0.92784316E+04 10.245433 6.762730 -0.104423 1.979072 0.999387 26.487395 74.767430 0.625519 0.425435 -1.061006 0.012738 -0.001082 0.021139 0.024704 0.020808 0.010455 -0.009714 -0.012450 0.022816 -0.030773 0.012465 0.018308 14.308978 12.566478 1.568334 6.451347 5.692994 0.011634 24.667464 0.071793 145 C 20.123444 20.129901 16.777066 -0.207407 36.774364 0.45024315E+03 0.10717902E+05 9.710908 7.114063 0.079281 1.983461 0.999740 30.677078 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-0.215450 37.026426 0.47148151E+03 0.11353173E+05 9.758375 7.282130 0.072767 1.976519 0.999673 31.155846 91.740805 0.603073 0.421778 -1.056917 0.015601 -0.015876 0.001365 0.022300 -0.025969 0.006220 -0.034671 -0.052011 0.049298 -0.046174 -0.011482 0.057655 11.876867 9.168595 -2.748851 -5.315191 8.378533 0.759484 18.083474 0.031213 149 C 20.227622 9.916493 15.989151 0.080356 39.280706 0.41031823E+03 0.94852969E+04 10.262356 6.828790 -0.106559 1.977022 0.999371 26.617178 75.285562 0.621696 0.426185 -1.060593 -0.011637 0.004437 0.021596 0.024930 -0.015521 -0.003368 -0.002895 0.032428 0.035239 -0.028704 0.011338 0.017366 14.252004 10.089849 -2.210447 -7.445438 8.275262 -0.412672 24.390901 0.074337 150 C 20.519984 9.016884 16.968742 -0.206381 36.253350 0.44885440E+03 0.10685221E+05 9.610398 7.097079 0.079718 1.982610 0.999732 30.790338 90.394745 0.611425 0.420809 -1.056636 -0.015462 0.011277 -0.007079 0.020405 -0.036410 -0.020326 0.008342 -0.018706 -0.079428 -0.038814 -0.016534 0.055347 11.754294 8.485776 -1.864312 -4.644182 8.229145 -1.475737 18.547960 0.023759 151 C 19.942572 9.121508 18.221811 0.040241 29.624007 0.36131179E+03 0.81672562E+04 8.476965 6.414565 0.134676 2.032963 0.999834 27.761536 80.062922 0.634496 0.427055 -1.050156 -0.044271 0.037889 -0.009852 0.059098 -0.010319 0.020387 -0.023873 -0.042780 -0.033429 -0.035398 -0.008813 0.044212 10.130635 8.035599 -2.058864 -4.071540 8.090843 -0.474741 14.265462 0.029539 152 C 22.703549 9.448714 13.193378 0.042159 30.280275 0.35978041E+03 0.81307591E+04 8.616957 6.411752 0.082915 2.015296 0.999794 27.842516 80.505288 0.632507 0.428496 -1.048401 -0.047203 0.012181 -0.033499 0.059149 -0.021303 0.013832 0.001375 0.036762 -0.109036 -0.039675 -0.008360 0.048034 10.422785 10.422959 -1.930308 -2.664837 5.358153 -0.237898 15.487244 0.020751 153 C 22.164509 9.474971 14.464624 -0.212583 37.168018 0.46242031E+03 0.11079269E+05 9.773973 7.211060 0.084291 1.982334 0.999715 30.919039 90.766689 0.606233 0.421689 -1.057146 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0.098099 308 N 9.982237 12.109171 0.313267 -0.237227 41.590341 0.56179339E+03 0.13913291E+05 10.261771 7.787769 -0.314168 1.909359 0.998850 29.077220 82.485001 0.610903 0.404838 -1.084723 0.050619 0.118952 -0.013672 0.129995 -0.019312 -0.017231 0.019998 0.041754 -0.003006 -0.034148 -0.008061 0.042210 12.752781 13.011357 3.101128 -2.595420 17.852549 1.360775 7.394436 0.094148 309 N 5.361150 -0.002223 1.686311 -0.233880 40.658295 0.57052464E+03 0.14183665E+05 10.130979 7.865697 -0.354099 1.898455 0.998652 29.087833 82.664542 0.605844 0.406660 -1.083540 0.057080 -0.006163 0.115578 0.129052 -0.017977 -0.015086 0.008152 -0.047647 -0.056284 -0.032425 -0.009482 0.041907 12.384999 9.200417 -2.001088 4.528732 10.997606 0.408097 16.956974 0.098110 310 N 17.426429 19.884503 8.088596 -0.237262 41.591254 0.56180738E+03 0.13913733E+05 10.261946 7.787886 -0.314207 1.909343 0.998850 29.077600 82.486529 0.610895 0.404840 -1.084721 -0.050621 0.013671 -0.118952 0.129997 -0.017226 -0.019320 0.019998 0.022390 -0.061109 -0.034148 -0.008063 0.042211 12.753041 13.011571 -2.595432 3.101304 7.394547 1.360806 17.853006 0.094150 311 N 23.633621 10.101105 8.412568 -0.232959 40.599067 0.56946269E+03 0.14149912E+05 10.119253 7.856604 -0.351881 1.899500 0.998667 29.062278 82.555996 0.606432 0.406477 -1.083720 0.057259 0.005648 -0.115829 0.129332 0.017598 0.014815 0.008178 -0.047040 -0.054629 -0.031816 -0.009365 0.041181 12.369408 9.188620 1.999339 -4.519393 10.986654 0.410388 16.932950 0.098113 312 N 8.290207 10.412153 2.010283 -0.237939 41.625193 0.56229077E+03 0.13929264E+05 10.269614 7.792713 -0.316512 1.908487 0.998870 29.091853 82.548432 0.610508 0.404993 -1.084574 -0.050160 -0.013774 0.118170 0.129112 0.017285 0.018870 0.019707 0.020588 -0.060427 -0.033480 -0.008015 0.041495 12.763220 13.023926 2.598661 -3.101758 7.399762 1.363238 17.865972 0.094331 313 N 14.497374 8.412570 10.101101 -0.232959 40.598977 0.56946115E+03 0.14149863E+05 10.119240 7.856591 -0.351877 1.899501 0.998667 29.062242 82.555853 0.606433 0.406476 -1.083721 0.057258 -0.115829 0.005648 0.129331 0.014814 0.017600 0.008177 0.003788 0.097881 -0.031816 -0.009368 0.041184 12.369416 9.188631 -4.519421 1.999321 16.932973 0.410401 10.986644 0.098113 314 N 17.426471 2.010279 10.412146 -0.237992 41.627388 0.56232304E+03 0.13930296E+05 10.270025 7.792970 -0.316593 1.908448 0.998870 29.092897 82.552711 0.610492 0.404997 -1.084570 -0.050163 0.118175 -0.013774 0.129118 0.018875 0.017287 0.019708 0.040508 -0.000677 -0.033481 -0.008019 0.041500 12.763839 13.024433 -3.102077 2.598747 17.867033 1.363308 7.400051 0.094347 315 N 14.497397 1.686312 -0.002222 -0.233882 40.658347 0.57052417E+03 0.14183656E+05 10.131004 7.865702 -0.354106 1.898453 0.998652 29.087869 82.664771 0.605842 0.406661 -1.083539 0.057082 0.115578 -0.006164 0.129052 -0.015081 -0.017985 0.008155 0.004314 0.099620 -0.032422 -0.009493 0.041915 12.385069 9.200445 4.528799 -2.001073 16.957141 0.408087 10.997622 0.098138 316 N 26.562700 8.088593 19.884491 -0.237320 41.594225 0.56185130E+03 0.13915149E+05 10.262544 7.788267 -0.314326 1.909288 0.998850 29.079014 82.492598 0.610869 0.404848 -1.084712 -0.050623 -0.118959 0.013670 0.130003 -0.019314 -0.017236 0.020000 0.041755 -0.003026 -0.034149 -0.008068 0.042217 12.753916 13.012313 3.101672 -2.595590 17.854448 1.360907 7.394988 0.094182 317 N 22.047586 0.002213 18.511447 -0.233877 40.658089 0.57052108E+03 0.14183556E+05 10.130954 7.865678 -0.354097 1.898458 0.998651 29.087749 82.664287 0.605844 0.406660 -1.083540 -0.057081 0.006162 -0.115578 0.129052 -0.017982 -0.015084 0.008153 -0.047649 -0.056276 -0.032424 -0.009486 0.041910 12.384977 9.200391 -2.001069 4.528724 10.997602 0.408092 16.956938 0.098122 318 N 19.118508 0.313261 12.109162 -0.237315 41.593450 0.56183998E+03 0.13914781E+05 10.262379 7.788165 -0.314295 1.909303 0.998850 29.078634 82.490914 0.610877 0.404845 -1.084715 0.050624 -0.013671 0.118957 0.130002 -0.017229 -0.019319 0.020000 0.022395 -0.061101 -0.034148 -0.008066 0.042214 12.753675 13.012116 -2.595561 3.101612 7.394876 1.360845 17.854032 0.094177 319 N 12.911316 10.096659 11.785190 -0.232912 40.597410 0.56943648E+03 0.14149063E+05 10.118907 7.856371 -0.351802 1.899534 0.998667 29.061448 82.552402 0.606448 0.406471 -1.083727 -0.057257 -0.005648 0.115827 0.129329 0.017595 0.014816 0.008177 -0.047037 -0.054633 -0.031816 -0.009362 0.041178 12.368932 9.188291 1.999260 -4.519139 10.986334 0.410423 16.932170 0.098096 320 N 28.254730 9.785611 18.187475 -0.237947 41.626021 0.56230367E+03 0.13929667E+05 10.269745 7.792802 -0.316519 1.908477 0.998870 29.092234 82.549839 0.610504 0.404993 -1.084574 0.050162 0.013772 -0.118173 0.129115 0.017285 0.018869 0.019708 0.020576 -0.060439 -0.033481 -0.008012 0.041494 12.763412 13.024065 2.598705 -3.101829 7.399885 1.363280 17.866285 0.094325 321 N 17.479468 -0.002226 8.412568 -0.233730 40.612342 0.56977861E+03 0.14159002E+05 10.119730 7.857678 -0.351487 1.899651 0.998654 29.065597 82.555277 0.606549 0.406363 -1.083852 -0.056738 -0.006149 -0.115990 0.129270 0.018129 -0.014591 -0.007794 -0.047314 -0.055516 -0.031871 -0.009697 0.041567 12.369876 9.189733 1.998990 4.520886 10.986142 -0.409095 16.933753 0.098058 322 N 23.686592 19.884506 2.010283 -0.238084 41.626492 0.56233892E+03 0.13929895E+05 10.266908 7.791119 -0.317500 1.908192 0.998854 29.092717 82.532581 0.610835 0.404793 -1.084776 0.051123 0.013839 0.118656 0.129940 0.016622 -0.018599 -0.019073 0.020487 -0.061406 -0.033227 -0.007410 0.040637 12.759153 13.020875 2.598603 3.097925 7.397936 -1.363342 17.858649 0.094274 323 N 17.479448 10.101108 1.686311 -0.234468 40.685660 0.57093278E+03 0.14196557E+05 10.136949 7.869389 -0.353873 1.898402 0.998673 29.096754 82.701860 0.605591 0.406751 -1.083464 -0.056801 0.005784 0.115534 0.128872 -0.018029 0.014825 -0.007917 -0.046993 -0.054911 -0.031941 -0.009440 0.041381 12.393399 9.205619 -2.002955 -4.531843 11.005342 -0.408982 16.969236 0.098093 324 N 14.550361 10.412150 8.088596 -0.237153 41.580163 0.56160481E+03 0.13907397E+05 10.260309 7.786616 -0.315385 1.909040 0.998839 29.072808 82.467751 0.610932 0.404854 -1.084717 0.050039 -0.013736 -0.118901 0.129731 -0.017182 0.019301 -0.019829 0.021546 -0.061622 -0.034064 -0.007931 0.041995 12.750587 13.009915 -2.595528 -3.098426 7.393941 -1.361408 17.847903 0.094201 325 N 28.201725 18.511457 10.096657 -0.234462 40.685387 0.57092680E+03 0.14196368E+05 10.136883 7.869326 -0.353902 1.898395 0.998672 29.096659 82.701395 0.605596 0.406749 -1.083465 0.056798 -0.115533 -0.005804 0.128870 0.014829 -0.018032 -0.007913 0.003959 0.097984 -0.031952 -0.009439 0.041392 12.393334 9.205582 -4.531841 -2.002964 16.969174 -0.408960 11.005247 0.098093 326 N 12.858322 12.109167 9.785612 -0.237167 41.580805 0.56161418E+03 0.13907701E+05 10.260438 7.786694 -0.315403 1.909030 0.998839 29.073146 82.469206 0.610927 0.404855 -1.084715 -0.050039 0.118900 0.013733 0.129729 0.019304 -0.017183 -0.019828 0.041585 -0.001519 -0.034064 -0.007934 0.041998 12.750784 13.010114 -3.098539 -2.595553 17.848227 -1.361403 7.394011 0.094218 327 N 19.065498 11.785199 0.002222 -0.233766 40.613886 0.56980294E+03 0.14159791E+05 10.120062 7.857900 -0.351572 1.899615 0.998654 29.066350 82.558571 0.606533 0.406368 -1.083846 0.056742 0.115992 0.006153 0.129274 -0.014585 0.018135 -0.007797 0.004098 0.098741 -0.031867 -0.009707 0.041574 12.370353 9.190060 4.521143 1.999048 16.934542 -0.409104 10.986455 0.098094 328 N 21.994564 18.187489 0.313267 -0.238130 41.628125 0.56236329E+03 0.13930676E+05 10.267221 7.791318 -0.317548 1.908169 0.998853 29.093495 82.535817 0.610822 0.404796 -1.084771 -0.051121 -0.118658 -0.013835 0.129941 -0.018598 0.016622 -0.019071 0.040944 -0.000055 -0.033222 -0.007415 0.040636 12.759605 13.021274 3.098100 2.598674 17.859391 -1.363400 7.398149 0.094297 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 11.844021 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= 620755 The rms potential error without charges in kcal/mol is= 2.69159 The rms potential error with partial charges in kcal/mol is= 0.48494 The RRMSE value at monopole order= 0.18017 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.49421 The RRMSE value at monopole order with cloud penetration is= 0.18361 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34009 The RRMSE value at dipole order= 0.12635 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35025 The RRMSE value at dipole order with cloud penetration= 0.13013 ****************************************************** 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.