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15.389393 -0.386879 C 4.322729 16.008468 6.030532 0.094044 C 3.082595 15.389393 6.649607 -0.386871 C 17.716271 16.008468 16.008468 0.093561 C 18.956405 15.389393 15.389393 -0.390147 C 17.716271 6.030532 6.030532 0.094830 C 18.956405 6.649607 6.649607 -0.384856 C 16.008468 4.322729 6.030532 0.094794 C 15.389393 3.082595 6.649607 -0.384592 C 6.030532 4.322729 16.008468 0.094040 C 6.649607 3.082595 15.389393 -0.391186 C 16.008468 17.716271 16.008468 0.093501 C 15.389393 18.956405 15.389393 -0.389804 C 6.030532 17.716271 6.030532 0.094307 C 6.649607 18.956405 6.649607 -0.383821 Ni 9.341451 0.000000 0.000000 0.835002 Ni 12.697549 0.000000 0.000000 0.835007 Ni 0.000000 9.341451 0.000000 0.835049 Ni 0.000000 12.697549 0.000000 0.834954 Ni 0.000000 0.000000 9.341451 0.833599 Ni 0.000000 0.000000 12.697549 0.833529 O 10.424006 20.673684 1.365316 -0.567179 O 8.959074 17.256537 4.782463 -0.187778 O 12.637824 20.617925 1.421075 -0.573523 O 11.614994 1.365316 1.365316 -0.567315 O 13.079926 4.782463 4.782463 -0.184448 O 9.401176 1.421075 1.421075 -0.573515 O 11.614994 20.673684 20.673684 -0.567050 O 13.079926 17.256537 17.256537 -0.191437 O 9.401176 20.617925 20.617925 -0.573540 O 10.424006 1.365316 20.673684 -0.567181 O 8.959074 4.782463 17.256537 -0.187797 O 12.637824 1.421075 20.617925 -0.573524 O 1.365316 10.424006 20.673684 -0.567256 O 4.782463 8.959074 17.256537 -0.184959 O 1.421075 12.637824 20.617925 -0.573541 O 1.365316 11.614994 1.365316 -0.567111 O 4.782463 13.079926 4.782463 -0.191988 O 1.421075 9.401176 1.421075 -0.573512 O 20.673684 11.614994 20.673684 -0.567016 O 17.256537 13.079926 17.256537 -0.191450 O 20.617925 9.401176 20.617925 -0.573515 O 20.673684 10.424006 1.365316 -0.567340 O 17.256537 8.959074 4.782463 -0.184431 O 20.617925 12.637824 1.421075 -0.573535 O 20.673684 1.365316 10.424006 -0.567425 O 17.256537 4.782463 8.959074 -0.184476 O 20.617925 1.421075 12.637824 -0.573366 O 1.365316 1.365316 11.614994 -0.567199 O 4.782463 4.782463 13.079926 -0.192015 O 1.421075 1.421075 9.401176 -0.573332 O 20.673684 20.673684 11.614994 -0.567099 O 17.256537 17.256537 13.079926 -0.191497 O 20.617925 20.617925 9.401176 -0.573335 O 1.365316 20.673684 10.424006 -0.567339 O 4.782463 17.256537 8.959074 -0.185020 O 1.421075 20.617925 12.637824 -0.573372 N 7.768307 1.030764 21.008236 -0.182618 N 14.270693 21.008236 21.008236 -0.182603 N 14.270693 1.030764 1.030764 -0.182639 N 7.768307 21.008236 1.030764 -0.182623 N 21.008236 7.768307 1.030764 -0.182630 N 21.008236 14.270693 21.008236 -0.182597 N 1.030764 14.270693 1.030764 -0.182448 N 1.030764 7.768307 21.008236 -0.182766 N 1.030764 21.008236 7.768307 -0.182624 N 21.008236 21.008236 14.270693 -0.182445 N 1.030764 1.030764 14.270693 -0.182294 N 21.008236 1.030764 7.768307 -0.182484 N 3.972530 3.972530 19.722481 -0.405614 N 18.066470 18.066470 19.722481 -0.408302 N 18.066470 3.972530 2.316519 -0.406087 N 3.972530 18.066470 2.316519 -0.408766 N 19.722481 3.972530 3.972530 -0.405991 N 19.722481 18.066470 18.066470 -0.408227 N 2.316519 18.066470 3.972530 -0.407272 N 2.316519 3.972530 18.066470 -0.407281 N 3.972530 19.722481 3.972530 -0.405525 N 18.066470 19.722481 18.066470 -0.408220 N 3.972530 2.316519 18.066470 -0.408692 N 18.066470 2.316519 3.972530 -0.406005 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 H 7.757508 18.933485 4.424990 0.052130 1.892176 0.17657112E+02 0.20970855E+03 2.417570 2.348447 -1.523943 2.071051 0.992856 4.920164 14.784381 0.440288 1.171314 -0.730236 0.001541 0.044745 0.017865 0.048204 0.001888 0.005569 0.001972 -0.008709 -0.030651 -0.012603 0.002229 0.010374 2.482630 2.372396 0.000298 -0.431092 2.751279 0.133662 2.324215 -0.000016 2 H 5.764521 0.592408 18.346806 0.106138 2.080590 0.17847164E+02 0.20837587E+03 2.415182 2.253780 -1.380410 2.149843 0.997480 4.208973 11.756071 0.491522 1.067297 -0.762327 -0.017300 -0.031662 -0.041357 0.054884 0.002939 0.004056 0.024760 -0.020309 0.018577 -0.018291 -0.013638 0.031929 2.516000 2.467614 0.063166 0.771077 2.184271 0.248260 2.896115 0.000520 3 H 7.786599 21.673814 19.448095 0.093674 2.019266 0.16311011E+02 0.18832141E+03 2.481415 2.230590 -1.291396 2.200418 0.996421 4.290652 12.365928 0.463765 1.143904 -0.740802 0.035460 -0.046486 -0.027350 0.064548 -0.005364 0.001227 0.016330 -0.003953 0.016113 -0.016370 -0.002838 0.019208 2.716362 2.785851 -1.106537 -0.057269 3.334088 0.196332 2.029145 0.001160 4 H 14.281492 3.105515 4.424990 0.050210 1.907976 0.17826490E+02 0.21214703E+03 2.427022 2.356127 -1.518561 2.071767 0.992932 4.935772 14.828155 0.440729 1.167785 -0.731060 -0.001434 -0.044668 0.017784 0.048099 0.001832 -0.005297 -0.002183 -0.009015 -0.030859 -0.012515 0.001970 0.010545 2.493800 2.386112 0.002707 0.429477 2.768117 -0.135667 2.327171 -0.000016 5 H 16.274479 21.446592 18.346806 0.106250 2.078335 0.17827180E+02 0.20808524E+03 2.413573 2.252674 -1.379358 2.150449 0.997487 4.206574 11.747934 0.491589 1.067445 -0.762297 0.017268 0.031614 -0.041409 0.054885 0.002954 -0.004057 -0.024723 -0.020286 0.018651 -0.018250 -0.013645 0.031895 2.513888 2.466083 0.062731 -0.770472 2.182678 -0.248652 2.892905 0.000520 6 H 14.252401 0.365186 19.448095 0.093686 2.018928 0.16309139E+02 0.18829084E+03 2.480945 2.230309 -1.291561 2.200327 0.996421 4.290354 12.364017 0.463850 1.143748 -0.740841 -0.035461 0.046496 -0.027342 0.064552 -0.005372 -0.001223 -0.016323 -0.003982 0.016109 -0.016361 -0.002847 0.019208 2.715628 2.784964 -1.106215 0.057073 3.333238 -0.196265 2.028681 0.001160 7 H 14.281492 18.933485 17.614010 0.056044 2.051503 0.19980376E+02 0.24437324E+03 2.542505 2.495019 -1.584076 2.045720 0.992527 4.988502 15.135274 0.428628 1.168356 -0.731822 0.001157 0.047868 -0.018831 0.051452 -0.001656 0.002831 -0.003314 -0.009530 -0.038561 -0.013740 0.001696 0.012044 2.597547 2.495577 -0.077054 -0.360741 2.952450 -0.013119 2.344614 -0.000014 8 H 16.274479 0.592408 3.692194 0.108012 2.042908 0.17491827E+02 0.20317133E+03 2.386318 2.232130 -1.353894 2.163653 0.997726 4.164252 11.595173 0.493678 1.068157 -0.762291 0.017328 -0.031044 0.042218 0.055194 -0.002533 0.004246 -0.024112 -0.020698 0.023352 -0.017476 -0.014269 0.031745 2.481506 2.441413 -0.067326 0.752611 2.162097 -0.254583 2.841007 0.000554 9 H 14.252401 21.673814 2.590905 0.093541 2.019551 0.16310306E+02 0.18832471E+03 2.481772 2.230547 -1.294340 2.198901 0.996399 4.295558 12.383340 0.463734 1.143910 -0.740748 -0.035450 -0.046594 0.027210 0.064560 0.005381 0.001188 -0.016427 -0.003923 0.015872 -0.016447 -0.002831 0.019277 2.716976 2.785894 1.106136 -0.057720 3.334363 -0.195581 2.030672 0.001158 10 H 7.757508 3.105515 17.614010 0.054097 2.071697 0.20193435E+02 0.24752720E+03 2.554023 2.503596 -1.586279 2.043075 0.992544 5.007763 15.188965 0.429283 1.163991 -0.732826 -0.001242 -0.047661 -0.018718 0.051220 -0.001697 -0.002571 0.003496 -0.009767 -0.038307 -0.013623 0.001457 0.012165 2.611371 2.511087 -0.079752 0.360421 2.970880 0.016187 2.352146 -0.000014 11 H 5.764521 21.446592 3.692194 0.108120 2.040659 0.17471035E+02 0.20287118E+03 2.384779 2.231014 -1.352123 2.164580 0.997740 4.161650 11.586568 0.493727 1.068359 -0.762249 -0.017294 0.030994 0.042271 0.055196 -0.002547 -0.004250 0.024065 -0.020685 0.023459 -0.017427 -0.014281 0.031708 2.479530 2.439952 -0.066866 -0.752079 2.160546 0.254862 2.838092 0.000554 12 H 7.786599 0.365186 2.590905 0.093560 2.019285 0.16309176E+02 0.18830569E+03 2.481415 2.230358 -1.294521 2.198810 0.996399 4.295294 12.381803 0.463795 1.143796 -0.740777 0.035451 0.046604 0.027203 0.064565 0.005389 -0.001183 0.016420 -0.003954 0.015860 -0.016437 -0.002840 0.019277 2.716381 2.785180 1.105911 0.057544 3.333679 0.195560 2.030283 0.001158 13 H 4.424990 7.757508 18.933485 0.051788 1.908256 0.17821722E+02 0.21211123E+03 2.429494 2.357813 -1.522647 2.071176 0.992847 4.929651 14.818515 0.439938 1.169770 -0.730628 0.017916 0.001639 0.044654 0.048142 0.005473 0.002051 0.002015 -0.010829 0.028471 -0.012502 0.002024 0.010478 2.496417 2.318807 -0.430629 0.133861 2.392459 0.001394 2.777985 -0.000016 14 H 18.346806 5.764521 0.592408 0.107982 2.042895 0.17491915E+02 0.20317178E+03 2.386254 2.232094 -1.353763 2.163672 0.997728 4.164344 11.595258 0.493698 1.068117 -0.762302 -0.042214 -0.017324 -0.031037 0.055186 0.004243 0.024110 0.002533 0.022029 0.019369 -0.017472 -0.014271 0.031744 2.481391 2.840643 0.752611 0.254666 2.441571 0.067301 2.161958 0.000554 15 H 19.448095 7.786599 21.673814 0.093503 2.019923 0.16313625E+02 0.18837274E+03 2.482078 2.230774 -1.294265 2.198894 0.996401 4.295937 12.384778 0.463710 1.143910 -0.740748 -0.027197 0.035445 -0.046590 0.064550 0.001192 0.016425 -0.005384 0.009910 -0.002056 -0.016448 -0.002831 0.019279 2.717437 2.030756 -0.057673 0.195571 2.786875 -1.106835 3.334679 0.001158 16 H 4.424990 14.281492 3.105515 0.054368 2.050263 0.19986975E+02 0.24443844E+03 2.539310 2.493554 -1.577089 2.047725 0.992517 4.995156 15.147752 0.429301 1.166599 -0.732204 0.018802 0.001323 -0.047901 0.051476 -0.002641 -0.003491 0.001386 -0.014784 0.034740 -0.014044 0.001695 0.012349 2.593712 2.349028 0.358363 -0.013291 2.489812 0.078240 2.942296 -0.000015 17 H 18.346806 16.274479 21.446592 0.106223 2.078545 0.17829019E+02 0.20811062E+03 2.413652 2.252721 -1.379406 2.150394 0.997487 4.206805 11.748423 0.491610 1.067379 -0.762314 -0.041403 0.017263 0.031616 0.054880 -0.004057 -0.024724 0.002954 0.019466 0.021113 -0.018251 -0.013645 0.031896 2.514020 2.893268 -0.770450 -0.248541 2.465933 0.062733 2.182857 0.000558 18 H 19.448095 14.252401 0.365186 0.093711 2.018898 0.16309043E+02 0.18829003E+03 2.480946 2.230319 -1.291745 2.200265 0.996419 4.290374 12.364204 0.463842 1.143765 -0.740836 -0.027350 -0.035467 0.046497 0.064559 -0.001221 -0.016322 -0.005370 0.010030 -0.002073 -0.016359 -0.002845 0.019204 2.715557 2.028827 0.057126 -0.196318 2.784415 -1.105772 3.333431 0.001158 19 H 17.614010 14.281492 18.933485 0.056034 2.052238 0.19988863E+02 0.24449595E+03 2.542780 2.495275 -1.584739 2.045391 0.992531 4.988922 15.135706 0.428689 1.168100 -0.731883 -0.018834 0.001143 0.047859 0.051444 0.002839 -0.003311 -0.001670 -0.014511 0.033577 -0.013740 0.001690 0.012049 2.597866 2.344337 -0.360816 -0.013171 2.496246 -0.076941 2.953015 -0.000016 20 H 3.692194 16.274479 0.592408 0.106342 2.076068 0.17804199E+02 0.20774766E+03 2.411795 2.251232 -1.378515 2.150930 0.997494 4.203991 11.738332 0.491748 1.067455 -0.762303 0.041442 0.017239 -0.031569 0.054874 0.004002 -0.024690 -0.002978 0.019502 0.021011 -0.018196 -0.013662 0.031858 2.511858 2.890187 0.769587 -0.249253 2.464290 -0.063062 2.181096 0.000556 21 H 2.590905 14.252401 21.673814 0.093731 2.019019 0.16309857E+02 0.18830274E+03 2.481114 2.230443 -1.291692 2.200336 0.996415 4.290228 12.364099 0.463806 1.143835 -0.740821 0.027349 -0.035472 -0.046504 0.064567 0.001217 -0.016327 0.005378 0.010041 -0.002070 -0.016364 -0.002849 0.019213 2.715670 2.028741 -0.057465 -0.196808 2.784716 1.105878 3.333555 0.001158 22 H 17.614010 7.757508 3.105515 0.050187 1.907473 0.17819566E+02 0.21204436E+03 2.426601 2.355667 -1.518072 2.071977 0.992939 4.935398 14.826400 0.440773 1.167782 -0.731059 -0.017763 0.001419 -0.044670 0.048094 -0.005291 0.002192 -0.001822 -0.010940 0.028972 -0.012523 0.001974 0.010549 2.493357 2.327514 0.429443 0.135705 2.385263 -0.002795 2.767293 -0.000016 23 H 3.692194 5.764521 21.446592 0.107884 2.045257 0.17515983E+02 0.20352162E+03 2.387994 2.233520 -1.355627 2.162739 0.997710 4.167104 11.605012 0.493576 1.068013 -0.762319 0.042169 -0.017349 0.031093 0.055190 -0.004292 0.024165 -0.002510 0.021958 0.019493 -0.017562 -0.014232 0.031793 2.483404 2.843360 -0.753396 0.254134 2.443204 -0.067065 2.163649 0.000556 24 H 2.590905 7.786599 0.365186 0.093508 2.019556 0.16310434E+02 0.18832663E+03 2.481766 2.230533 -1.294294 2.198868 0.996403 4.295836 12.384174 0.463743 1.143887 -0.740752 0.027199 0.035440 0.046590 0.064548 -0.001194 0.016422 0.005372 0.009893 -0.002059 -0.016441 -0.002827 0.019269 2.717123 2.030755 0.057329 0.195056 2.786298 1.106528 3.334314 0.001159 25 H 18.933485 4.424990 7.757508 0.050236 1.907402 0.17819260E+02 0.21203893E+03 2.426510 2.355629 -1.518459 2.071845 0.992930 4.935071 14.825154 0.440783 1.167765 -0.731065 0.044677 0.017764 0.001445 0.048100 0.002184 0.001837 0.005297 0.019924 0.001889 -0.012508 0.001963 0.010545 2.493217 2.767308 0.135562 0.002780 2.327011 -0.429304 2.385332 -0.000016 26 H 0.592408 18.346806 5.764521 0.107904 2.038769 0.17441021E+02 0.20245003E+03 2.384503 2.229964 -1.342153 2.168908 0.997832 4.158543 11.578532 0.493520 1.069191 -0.762047 -0.030583 -0.042356 -0.016876 0.054901 0.023733 0.002910 0.003779 -0.001059 -0.041482 -0.016945 -0.014207 0.031152 2.480024 2.157122 0.255041 0.062879 2.843596 0.757483 2.439354 0.000554 27 H 21.673814 19.448095 7.786599 0.093419 2.023434 0.16350910E+02 0.18887420E+03 2.483172 2.232052 -1.294625 2.198597 0.996403 4.295273 12.377299 0.464064 1.142610 -0.741103 -0.046511 -0.027221 0.035512 0.064539 0.016358 -0.005468 0.001195 -0.006012 -0.014160 -0.016415 -0.002863 0.019278 2.718222 3.335826 0.197531 -1.107578 2.030550 -0.058679 2.788291 0.001186 28 H 3.105515 4.424990 14.281492 0.054379 2.045007 0.19802201E+02 0.24171757E+03 2.537322 2.483072 -1.579579 2.045800 0.992491 5.008083 15.193128 0.429749 1.167607 -0.731742 -0.045821 0.019548 -0.001996 0.049857 -0.002176 0.003575 -0.005187 0.020374 0.000948 -0.012473 0.000616 0.011857 2.596056 2.952412 -0.053151 0.043041 2.301185 0.399286 2.534570 0.000007 29 H 21.446592 18.346806 16.274479 0.106131 2.079480 0.17838935E+02 0.20825581E+03 2.414360 2.253330 -1.379333 2.150333 0.997488 4.207975 11.752614 0.491548 1.067362 -0.762315 0.031607 -0.041402 0.017243 0.054868 -0.024726 0.002941 -0.004056 0.000810 -0.039744 -0.018257 -0.013637 0.031894 2.514821 2.183497 -0.248696 0.062787 2.894084 -0.770915 2.466882 -0.000572 30 H 0.365186 19.448095 14.252401 0.093644 2.019885 0.16318857E+02 0.18843287E+03 2.481762 2.230996 -1.292006 2.200058 0.996421 4.291664 12.369151 0.463767 1.143771 -0.740831 0.046473 -0.027328 -0.035482 0.064541 -0.016327 -0.005374 -0.001229 -0.006073 -0.014039 -0.016368 -0.002846 0.019214 2.716526 3.334371 -0.196650 -1.106535 2.029344 0.057252 2.785861 -0.001300 31 H 18.933485 17.614010 14.281492 0.056060 2.051671 0.19981986E+02 0.24439294E+03 2.542408 2.494924 -1.584640 2.045471 0.992525 4.988453 15.134128 0.428695 1.168173 -0.731865 0.047877 -0.018814 0.001139 0.051454 -0.003312 -0.001666 0.002830 0.024063 0.004983 -0.013747 0.001691 0.012055 2.597494 2.952488 -0.013204 -0.076921 2.344262 -0.360771 2.495732 0.000007 32 H 0.592408 3.692194 16.274479 0.106264 2.080906 0.17855919E+02 0.20847824E+03 2.413946 2.253243 -1.383054 2.148624 0.997456 4.209181 11.751976 0.491997 1.066265 -0.762604 -0.031953 0.041300 0.017628 0.055113 -0.024833 -0.002711 0.004286 0.000445 -0.041062 -0.018303 -0.013907 0.032210 2.513974 2.186905 -0.247532 -0.068016 2.888293 0.764149 2.466724 -0.000572 33 H 21.673814 2.590905 14.252401 0.093704 2.017214 0.16289313E+02 0.18804010E+03 2.481138 2.230078 -1.292027 2.200141 0.996417 4.293059 12.378688 0.463436 1.144903 -0.740515 -0.046543 0.027269 -0.035442 0.064545 -0.016384 0.005299 0.001210 -0.006003 -0.013720 -0.016387 -0.002820 0.019207 2.716275 3.334326 -0.194468 1.105827 2.030002 -0.056047 2.784497 -0.001299 34 H 3.105515 17.614010 7.757508 0.052154 1.905427 0.17926926E+02 0.21355830E+03 2.422622 2.362101 -1.521896 2.072395 0.992923 4.911406 14.743506 0.440528 1.167139 -0.731448 -0.046653 -0.017140 -0.001514 0.049725 0.002705 -0.000453 -0.004016 0.022274 0.005768 -0.013433 0.002826 0.010607 2.483080 2.751635 0.081381 -0.048351 2.376009 0.372466 2.321596 -0.000015 35 H 21.446592 3.692194 5.764521 0.107905 2.043678 0.17500295E+02 0.20329262E+03 2.386786 2.232565 -1.353779 2.163589 0.997728 4.165299 11.598434 0.493669 1.068057 -0.762316 0.031042 0.042204 -0.017312 0.055177 0.024109 -0.002524 -0.004248 -0.001330 -0.042715 -0.017479 -0.014260 0.031739 2.481936 2.162382 0.254679 -0.067269 2.841447 -0.752802 2.441978 0.000553 36 H 0.365186 2.590905 7.786599 0.093501 2.020060 0.16314659E+02 0.18838753E+03 2.482166 2.230818 -1.294415 2.198805 0.996402 4.296166 12.385502 0.463714 1.143883 -0.740753 0.046583 0.027176 0.035457 0.064542 0.016415 0.005374 -0.001185 -0.005977 -0.013838 -0.016429 -0.002839 0.019268 2.717550 3.335214 0.195292 1.106754 2.030880 0.057531 2.786557 0.001185 37 H 18.933925 7.750676 4.421464 0.050568 1.902500 0.17767512E+02 0.21131211E+03 2.424366 2.353920 -1.515708 2.073354 0.992958 4.932747 14.824043 0.440373 1.169467 -0.730651 0.044572 0.000706 0.017436 0.047866 0.001657 0.002123 0.005372 0.009037 -0.030818 -0.012558 0.002109 0.010450 2.490302 2.766488 -0.003015 0.132377 2.379220 -0.427866 2.325198 -0.000016 38 H 0.592408 5.764521 18.346806 0.108023 2.037921 0.17431925E+02 0.20231974E+03 2.383982 2.229497 -1.342358 2.168945 0.997829 4.157380 11.574901 0.493530 1.069301 -0.762021 -0.030598 -0.016899 -0.042362 0.054922 0.002917 0.023734 0.003774 0.020215 0.022332 -0.016941 -0.014213 0.031153 2.479460 2.156788 0.062988 0.254986 2.438779 0.757146 2.842811 0.000520 39 H 21.673814 7.786599 19.448095 0.093471 2.022682 0.16343541E+02 0.18876727E+03 2.482579 2.231570 -1.294365 2.198791 0.996401 4.294251 12.373528 0.464108 1.142632 -0.741102 -0.046528 0.035498 -0.027246 0.064555 -0.005470 0.016360 0.001194 0.004064 0.016081 -0.016419 -0.002858 0.019277 2.717507 3.334918 -1.107128 0.197477 2.787492 -0.058676 2.030112 0.001160 40 H 3.105075 14.288324 4.421464 0.054726 2.038155 0.19721284E+02 0.24053278E+03 2.533870 2.479867 -1.576445 2.047492 0.992522 5.003454 15.183019 0.429451 1.169373 -0.731315 -0.045681 -0.001264 0.019219 0.049575 0.003378 -0.002087 -0.005258 0.009706 -0.030949 -0.012499 0.000806 0.011693 2.591858 2.950009 0.035807 -0.050238 2.527451 0.398468 2.298115 -0.000017 41 H 21.446592 16.274479 18.346806 0.106250 2.078647 0.17829957E+02 0.20812647E+03 2.413853 2.252875 -1.379569 2.150354 0.997485 4.206825 11.749016 0.491557 1.067469 -0.762290 0.031622 0.017266 -0.041409 0.054888 0.002949 -0.024726 -0.004051 0.020281 0.018658 -0.018253 -0.013642 0.031896 2.514268 2.183191 0.062897 -0.248655 2.466320 -0.770575 2.893292 0.000521 42 H 0.365186 14.252401 19.448095 0.093695 2.019184 0.16311925E+02 0.18833220E+03 2.481209 2.230542 -1.291752 2.200249 0.996419 4.290647 12.365409 0.463810 1.143792 -0.740830 0.046490 -0.035468 -0.027354 0.064557 -0.005376 -0.016329 -0.001228 0.003974 0.016112 -0.016372 -0.002841 0.019213 2.715866 3.333543 -1.106130 -0.196606 2.785125 0.057257 2.028930 0.001159 43 H 18.933925 14.288324 17.617536 0.056457 2.046813 0.19923090E+02 0.24349842E+03 2.538483 2.491367 -1.586685 2.045006 0.992427 4.984228 15.117035 0.428960 1.168289 -0.731830 0.047739 0.001863 -0.018538 0.051246 -0.001490 -0.003261 0.002891 0.009563 -0.038415 -0.013709 0.001746 0.011963 2.592744 2.949856 -0.069630 -0.009872 2.488734 -0.359445 2.339640 -0.000015 44 H 0.592408 16.274479 3.692194 0.106385 2.080014 0.17846280E+02 0.20833914E+03 2.413388 2.252743 -1.383290 2.148646 0.997453 4.207980 11.748163 0.492013 1.066367 -0.762580 -0.031967 0.017651 0.041308 0.055134 -0.002717 -0.024833 0.004282 0.020758 0.019874 -0.018298 -0.013914 0.032212 2.513367 2.186558 -0.068119 -0.247478 2.466108 0.763786 2.887434 0.000555 45 H 21.673814 14.252401 2.590905 0.093755 2.016460 0.16281877E+02 0.18793232E+03 2.480542 2.229591 -1.291775 2.200332 0.996415 4.292044 12.374935 0.463481 1.144925 -0.740514 -0.046561 -0.035428 0.027295 0.064560 0.005302 -0.016388 0.001209 0.003848 0.015850 -0.016392 -0.002814 0.019207 2.715566 3.333431 1.105391 -0.194419 2.783710 -0.056052 2.029558 0.001158 46 H 3.105075 7.750676 17.617536 0.052599 1.900464 0.17876567E+02 0.21283804E+03 2.419791 2.360009 -1.521742 2.072930 0.992878 4.907842 14.735285 0.440318 1.168354 -0.731157 -0.046556 -0.002253 -0.016874 0.049570 -0.000265 0.002670 -0.004081 0.008266 -0.036260 -0.013456 0.002895 0.010561 2.479316 2.750573 -0.042523 0.077473 2.315756 0.370215 2.371621 -0.000014 47 H 21.446592 5.764521 3.692194 0.108028 2.042738 0.17490185E+02 0.20314738E+03 2.386190 2.232031 -1.353937 2.163650 0.997726 4.164036 11.594411 0.493687 1.068163 -0.762291 0.031055 -0.017334 0.042213 0.055198 -0.002532 0.024107 -0.004243 0.020696 0.023361 -0.017470 -0.014270 0.031740 2.481291 2.161984 -0.067368 0.254605 2.441324 -0.752432 2.840566 0.000554 48 H 0.365186 7.786599 2.590905 0.093552 2.019293 0.16307139E+02 0.18827836E+03 2.481553 2.230320 -1.294157 2.198998 0.996400 4.295133 12.381656 0.463762 1.143900 -0.740752 0.046600 0.035443 0.027202 0.064558 0.005376 0.016417 -0.001183 0.003921 0.015868 -0.016433 -0.002834 0.019267 2.716813 3.334274 1.106292 0.195235 2.785738 0.057530 2.030427 0.001158 49 H 7.750676 4.421464 18.933925 0.052475 1.886966 0.17600708E+02 0.20890570E+03 2.414764 2.346092 -1.521516 2.072421 0.992884 4.916922 14.777838 0.440042 1.172712 -0.729899 0.000818 0.017524 0.044651 0.047973 0.005640 0.001713 0.001921 0.010934 0.028416 -0.012647 0.002366 0.010281 2.479026 2.365678 -0.429362 -0.005486 2.321674 0.130489 2.749726 -0.000016 50 H 5.764521 18.346806 0.592408 0.106113 2.080965 0.17851008E+02 0.20843111E+03 2.415410 2.253972 -1.380614 2.149718 0.997479 4.209397 11.757388 0.491520 1.067248 -0.762338 -0.017301 -0.041347 -0.031671 0.054881 0.004052 0.002935 0.024762 -0.019441 0.021180 -0.018293 -0.013637 0.031930 2.516234 2.467834 0.771083 0.063263 2.896257 0.248301 2.184609 0.000555 51 H 7.786599 19.448095 21.673814 0.093675 2.019416 0.16312308E+02 0.18834044E+03 2.481562 2.230695 -1.291419 2.200409 0.996420 4.290748 12.366409 0.463748 1.143921 -0.740798 0.035459 -0.027348 -0.046486 0.064546 0.001228 -0.005363 0.016328 -0.010029 -0.002134 -0.016369 -0.002836 0.019205 2.716552 2.786031 -0.057274 -1.106676 2.029243 0.196348 3.334382 0.001160 52 H 14.288324 4.421464 3.105075 0.050558 1.902895 0.17772811E+02 0.21139332E+03 2.424827 2.354374 -1.515760 2.073325 0.992961 4.933298 14.826894 0.440296 1.169570 -0.730627 -0.000708 0.017440 -0.044569 0.047865 -0.005367 0.001656 -0.002123 0.010890 0.028977 -0.012557 0.002104 0.010453 2.490831 2.379950 0.428023 -0.003097 2.325305 -0.132458 2.767238 -0.000016 53 H 16.274479 18.346806 21.446592 0.106225 2.078712 0.17831015E+02 0.20814028E+03 2.413803 2.252866 -1.379553 2.150330 0.997486 4.206985 11.749205 0.491587 1.067397 -0.762309 0.017269 -0.041399 0.031623 0.054882 -0.004054 0.002951 -0.024725 -0.019466 0.021108 -0.018253 -0.013643 0.031896 2.514126 2.466304 -0.770476 0.062834 2.893048 -0.248702 2.183027 0.000557 54 H 14.252401 19.448095 0.365186 0.093686 2.019087 0.16310494E+02 0.18831068E+03 2.481097 2.230418 -1.291580 2.200319 0.996421 4.290447 12.364484 0.463833 1.143764 -0.740838 -0.035460 -0.027341 0.046495 0.064550 -0.001224 -0.005371 -0.016321 -0.010041 -0.002088 -0.016360 -0.002844 0.019204 2.715828 2.785151 0.057080 -1.106361 2.028782 -0.196283 3.333551 0.001159 55 H 14.288324 17.617536 18.933925 0.056457 2.046473 0.19919539E+02 0.24345084E+03 2.538521 2.491411 -1.586219 2.045241 0.992423 4.984134 15.117973 0.428876 1.168537 -0.731771 0.001870 -0.018540 0.047737 0.051245 0.002886 -0.001483 -0.003265 0.014403 0.033524 -0.013693 0.001740 0.011953 2.592735 2.488521 -0.359394 -0.069750 2.339939 -0.009773 2.949744 -0.000016 56 H 16.274479 3.692194 0.592408 0.107987 2.043233 0.17495114E+02 0.20321809E+03 2.386506 2.232287 -1.354064 2.163543 0.997726 4.164621 11.596266 0.493681 1.068106 -0.762304 0.017328 0.042208 -0.031051 0.055191 0.004242 -0.002529 -0.024113 -0.022026 0.019374 -0.017477 -0.014269 0.031745 2.481700 2.441596 0.752603 -0.067419 2.841106 -0.254611 2.162398 0.000554 57 H 14.252401 2.590905 21.673814 0.093541 2.019653 0.16311149E+02 0.18833722E+03 2.481876 2.230618 -1.294363 2.198892 0.996398 4.295647 12.383764 0.463721 1.143924 -0.740745 -0.035449 0.027208 -0.046593 0.064559 0.001188 0.005381 -0.016425 -0.009893 -0.002061 -0.016446 -0.002828 0.019274 2.717116 2.786020 -0.057720 1.106239 2.030737 -0.195583 3.334590 0.001158 58 H 7.750676 17.617536 3.105075 0.054520 2.066088 0.20126124E+02 0.24650486E+03 2.549646 2.499672 -1.587847 2.042845 0.992461 5.002826 15.169650 0.429540 1.164226 -0.732763 -0.001961 -0.018426 -0.047529 0.051013 -0.002624 -0.001520 0.003434 0.014172 0.033745 -0.013575 0.001508 0.012068 2.606117 2.503489 0.359044 -0.072403 2.347232 0.012779 2.967629 -0.000016 59 H 5.764521 3.692194 21.446592 0.108095 2.040986 0.17474303E+02 0.20291764E+03 2.384967 2.231169 -1.352290 2.164472 0.997740 4.162016 11.587648 0.493730 1.068308 -0.762262 -0.017295 0.042262 0.031002 0.055193 -0.004247 -0.002543 0.024067 -0.022072 0.019302 -0.017428 -0.014280 0.031708 2.479726 2.440134 -0.752071 -0.066962 2.838191 0.254897 2.160852 0.000556 60 H 7.786599 2.590905 0.365186 0.093560 2.019399 0.16310113E+02 0.18831956E+03 2.481527 2.230436 -1.294544 2.198800 0.996398 4.295389 12.382249 0.463782 1.143810 -0.740774 0.035451 0.027201 0.046603 0.064564 -0.001184 0.005388 0.016418 -0.009903 -0.002007 -0.016436 -0.002838 0.019274 2.716534 2.785319 0.057546 1.106023 2.030354 0.195564 3.333929 0.001157 61 H 4.421464 18.933925 7.750676 0.052171 1.902542 0.17758990E+02 0.21121535E+03 2.426416 2.355172 -1.519459 2.072921 0.992886 4.925831 14.810275 0.439684 1.171273 -0.730266 0.017557 0.044570 0.000931 0.047912 0.001993 0.005542 0.001846 -0.019651 0.001926 -0.012544 0.002157 0.010387 2.492536 2.316166 0.130723 -0.428958 2.776065 -0.004536 2.385378 -0.000016 62 H 18.346806 0.592408 5.764521 0.107899 2.043902 0.17502452E+02 0.20332486E+03 2.387004 2.232734 -1.353984 2.163485 0.997727 4.165533 11.599460 0.493637 1.068087 -0.762307 -0.042204 -0.031043 -0.017312 0.055178 0.024110 0.004241 0.002519 0.001339 -0.042713 -0.017479 -0.014260 0.031738 2.482204 2.841507 0.254772 0.752922 2.162717 0.067409 2.442387 0.000553 63 H 19.448095 21.673814 7.786599 0.093467 2.020535 0.16319393E+02 0.18845659E+03 2.482577 2.231162 -1.294457 2.198754 0.996403 4.296720 12.387732 0.463670 1.143904 -0.740746 -0.027176 -0.046574 0.035458 0.064536 0.016422 0.001193 -0.005381 0.005996 -0.013847 -0.016444 -0.002834 0.019277 2.718044 2.031117 0.195599 -0.057667 3.335504 -1.107230 2.787510 0.001185 64 H 4.421464 3.105075 14.288324 0.054849 2.044601 0.19918844E+02 0.24340452E+03 2.534814 2.489512 -1.579168 2.047331 0.992422 4.989869 15.126943 0.429582 1.166797 -0.732151 0.018500 -0.047786 0.002028 0.051282 -0.003432 -0.002690 0.001217 -0.024691 0.004672 -0.013997 0.001727 0.012270 2.588339 2.343830 -0.009877 0.356876 2.938946 0.070953 2.482242 0.000007 65 H 18.346806 21.446592 16.274479 0.106139 2.079632 0.17840427E+02 0.20827727E+03 2.414464 2.253413 -1.379651 2.150197 0.997485 4.208064 11.752919 0.491543 1.067352 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0.142462 1.675808 0.14490358E+02 0.16034183E+03 2.110542 2.047877 -1.115076 2.300719 0.998712 3.699940 10.008713 0.510010 1.085325 -0.760344 0.017452 0.007116 -0.031847 0.037006 0.002240 -0.002994 -0.004805 0.005761 0.028615 -0.009199 -0.002481 0.011680 2.127513 1.617472 -0.052957 -0.052344 1.905964 -0.179342 2.859104 -0.000004 135 H 2.772065 7.564666 15.994363 0.125010 1.806115 0.15002632E+02 0.16873566E+03 2.265182 2.109947 -1.279396 2.216341 0.997676 4.000290 11.183791 0.489395 1.112774 -0.749893 -0.000975 0.030442 0.020289 0.036597 -0.008853 -0.000938 0.007502 -0.011071 -0.024612 -0.011596 -0.004964 0.016560 2.392011 1.816876 -0.297928 -0.015002 2.790771 0.820356 2.568386 -0.000000 136 H 3.308935 14.316755 6.962340 0.142386 1.676468 0.14497410E+02 0.16043740E+03 2.110931 2.048233 -1.115610 2.300373 0.998708 3.700893 10.011437 0.510025 1.085174 -0.760380 0.017455 -0.031833 0.007145 0.037001 -0.002986 0.002243 -0.004835 -0.011411 -0.022923 -0.009206 -0.002476 0.011682 2.127907 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32.037759 0.36423414E+03 0.81960096E+04 8.854878 6.388282 0.183051 2.070747 0.999573 26.404412 74.366803 0.647837 0.420164 -1.061370 0.018843 -0.046908 -0.044536 0.067371 -0.030236 0.046880 -0.016768 0.004065 -0.036381 -0.050799 -0.014251 0.065050 11.914105 14.772636 6.172996 -5.273951 10.960427 -1.584900 10.009252 -0.001793 165 C 19.267375 6.207064 1.098424 -0.148304 40.184765 0.48416125E+03 0.11655624E+05 10.109088 7.259853 0.143156 2.006245 0.999692 30.131848 86.742850 0.623252 0.408222 -1.072942 0.015295 -0.006699 0.019073 0.025349 -0.020868 0.001063 0.034418 0.026145 -0.029971 -0.047217 0.009647 0.037570 13.888867 11.453984 6.997664 -2.326903 17.666865 -7.237847 12.545751 0.002914 166 C 19.891520 7.274854 0.552077 0.101571 32.048858 0.36430221E+03 0.81982285E+04 8.857953 6.389536 0.181547 2.070254 0.999571 26.408128 74.389407 0.647649 0.420250 -1.061276 0.044534 0.018818 0.046836 0.067313 -0.046922 -0.016713 0.030244 -0.020276 0.011789 -0.050808 -0.014270 0.065077 11.917992 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11.464688 19.178117 2.860883 -0.004164 40.213227 0.41989590E+03 0.97580420E+04 10.220593 6.830408 -0.211242 1.933282 0.998880 27.488091 77.828708 0.632561 0.416661 -1.067129 -0.015877 -0.035574 0.035618 0.052785 0.003151 -0.003231 0.022455 -0.040959 0.041557 -0.028440 -0.007718 0.036158 13.628699 15.820410 2.685932 -2.690216 12.536180 -7.578409 12.529507 0.006232 211 C 10.220586 18.747696 3.291304 -0.229831 47.446494 0.59272552E+03 0.15015832E+05 11.284401 8.056237 0.023470 1.945804 0.999616 32.535599 96.215286 0.588801 0.410622 -1.070916 0.046313 0.016992 -0.016297 0.051955 -0.018610 0.018019 0.011102 -0.001227 0.005960 -0.032247 0.011913 0.020334 15.149483 21.230227 5.529086 -5.548458 12.114452 -6.689529 12.103770 -0.000271 212 C 10.123394 17.733681 4.305319 0.253258 36.801085 0.35766012E+03 0.80273001E+04 9.851647 6.472923 -0.163133 1.961507 0.999389 25.603656 72.482817 0.621220 0.439300 -1.047554 -0.048190 -0.017289 0.020052 0.054984 0.017677 -0.020217 0.015108 0.044175 -0.041911 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12.109148 -5.532592 -6.695022 21.237831 5.544543 12.129367 -0.000266 256 C 4.305319 10.123394 17.733681 0.253552 36.713024 0.35705218E+03 0.80085552E+04 9.831277 6.464183 -0.159793 1.962721 0.999382 25.571126 72.317745 0.622238 0.438861 -1.048038 0.019518 -0.048028 -0.017901 0.054846 -0.019848 0.015460 0.018151 -0.044295 -0.042142 -0.040441 0.000873 0.039568 13.911436 8.381140 -2.784517 -3.480923 24.955617 2.825206 8.397550 0.000386 257 C 4.798331 11.270745 17.240669 -0.186458 41.939686 0.50358661E+03 0.12281302E+05 10.380399 7.420770 -0.093080 1.923126 0.999720 31.327519 91.699737 0.612464 0.410067 -1.068397 -0.013106 0.028220 0.012992 0.033718 -0.013073 -0.016212 0.012931 0.067037 0.069627 -0.048977 0.006340 0.042637 12.758579 8.767408 -0.249260 -3.621542 20.746115 0.266712 8.762215 -0.000744 258 C 4.383777 12.529172 17.655223 -0.082865 40.782988 0.50381074E+03 0.12260993E+05 10.186693 7.413913 0.038226 1.960186 0.999625 30.678680 89.060630 0.615161 0.409128 -1.071377 -0.010846 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0.66550269E+04 9.591825 6.147209 -0.325575 1.939718 0.998785 23.908413 68.025615 0.609159 0.462707 -1.027360 -0.012653 0.022841 -0.012627 0.029004 0.046158 0.045070 0.046149 -0.012766 -0.012786 -0.049328 -0.042575 0.091903 15.178468 12.508528 -7.988700 1.632766 20.518544 -7.989288 12.508333 -0.000556 262 C 1.812928 10.540813 1.812928 0.616509 24.421567 0.23638984E+03 0.48399135E+04 7.816352 5.473169 -0.064575 2.042820 0.999133 22.015516 61.841303 0.629531 0.475204 -1.015259 -0.042802 -0.006234 -0.042761 0.060822 0.004479 -0.096245 0.004522 0.065921 0.066076 -0.075542 -0.042690 0.118231 10.039068 9.219998 1.652047 4.955948 11.681427 1.650993 9.215780 0.000986 263 C 4.228182 14.256588 4.228182 -0.003955 34.095443 0.45543481E+03 0.10845089E+05 9.189925 7.029784 -0.235825 1.918484 0.998114 28.814263 83.687391 0.632136 0.406901 -1.069118 0.061127 -0.044843 0.065594 0.100250 -0.004285 -0.018068 -0.008391 -0.054681 -0.041497 -0.036560 0.000852 0.035708 12.678013 8.587244 4.009518 1.203533 20.915744 4.088894 8.531051 -0.000008 264 C 19.762371 16.376079 19.762371 0.038252 42.431531 0.43086033E+03 0.10096053E+05 10.884952 7.034989 -0.299955 1.915605 0.998616 27.248401 77.934758 0.606833 0.430746 -1.056360 0.009441 -0.031188 0.009451 0.033928 0.015567 0.027200 0.015548 -0.015324 -0.015421 -0.032316 -0.006628 0.038943 17.479113 14.134448 -10.302685 4.192474 24.167995 -10.302629 14.134896 -0.004006 265 C 2.860883 10.574312 2.860883 -0.004143 40.201638 0.41982961E+03 0.97560501E+04 10.218302 6.829679 -0.210472 1.933557 0.998880 27.485381 77.817509 0.632625 0.416638 -1.067151 0.035460 0.015871 0.035704 0.052764 0.003039 -0.022525 0.003328 0.040977 0.041451 -0.028431 -0.007794 0.036225 13.623331 12.532178 2.695658 7.573621 15.816071 2.688798 12.521743 0.006230 266 C 3.291304 11.818414 3.291304 -0.229350 47.417777 0.59268672E+03 0.15015659E+05 11.281931 8.057988 0.022632 1.945674 0.999616 32.533180 96.232830 0.588474 0.410827 -1.070707 -0.017307 -0.046121 -0.015895 0.051762 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272 C 2.894602 17.562438 2.894602 0.396344 33.230878 0.30661999E+03 0.66651126E+04 9.594918 6.151561 -0.328032 1.938808 0.998775 23.921600 68.078018 0.608832 0.462809 -1.027285 0.012668 0.022764 0.012434 0.028867 -0.046050 0.045029 -0.045929 -0.012436 -0.012618 -0.049190 -0.042449 0.091639 15.171052 12.505141 7.978490 1.612910 20.532419 7.965678 12.475595 -0.000482 273 C 20.226072 10.540813 20.226072 0.616450 24.423435 0.23638512E+03 0.48397609E+04 7.816587 5.472996 -0.064198 2.042951 0.999133 22.014993 61.838155 0.629565 0.475184 -1.015276 0.042773 -0.006234 0.042764 0.060804 -0.004514 -0.096227 -0.004494 0.065994 0.066013 -0.075515 -0.042712 0.118227 10.040858 9.219388 -1.655342 4.957877 11.683671 -1.656449 9.219515 0.000982 274 C 17.810818 14.256588 17.810818 -0.009643 34.230287 0.45840631E+03 0.10926913E+05 9.183520 7.030623 -0.173654 1.935143 0.998477 28.888924 83.778909 0.635464 0.404360 -1.071450 -0.062675 -0.043340 -0.062915 0.098817 0.007527 -0.015509 0.007361 -0.054293 -0.053800 -0.035122 -0.002547 0.037669 12.666616 8.574974 -4.039582 1.184751 20.842169 -4.071693 8.582705 -0.000007 275 C 2.276629 16.376079 2.276629 0.038361 42.433236 0.43111816E+03 0.10104527E+05 10.886390 7.038549 -0.302632 1.914715 0.998611 27.262259 78.007040 0.606436 0.430924 -1.056154 -0.009718 -0.030905 -0.009864 0.033865 -0.015764 0.027373 -0.015252 -0.014712 -0.017305 -0.032501 -0.006492 0.038993 17.465531 14.117447 10.286627 4.170540 24.159356 10.273003 14.119789 -0.004044 276 C 19.178117 10.574312 19.178117 -0.004061 40.210600 0.41975196E+03 0.97538414E+04 10.219849 6.829077 -0.210536 1.933579 0.998880 27.483099 77.810659 0.632646 0.416642 -1.067144 -0.035526 0.015881 -0.035558 0.052713 -0.003163 -0.022615 -0.003153 0.041041 0.041085 -0.028393 -0.007906 0.036300 13.630649 12.530088 -2.701866 7.576501 15.830668 -2.702786 12.531191 0.006231 277 C 18.747696 11.818414 18.747696 -0.229574 47.492511 0.59346317E+03 0.15041159E+05 11.295537 8.065062 0.020463 1.944904 0.999615 32.553226 96.329757 0.587984 0.411010 -1.070523 0.016669 -0.046118 0.016609 0.051775 0.018332 -0.011223 0.018342 0.002203 0.002332 -0.032303 0.011967 0.020335 15.169302 12.122933 -5.566052 6.700160 21.261762 -5.566162 12.123212 -0.000273 278 C 17.733681 11.915606 17.733681 0.252345 36.981691 0.35899861E+03 0.80662060E+04 9.885807 6.487164 -0.156558 1.963334 0.999437 25.657078 72.713364 0.620128 0.439591 -1.047208 -0.018809 0.048126 -0.018810 0.054988 -0.019016 -0.013775 -0.018921 -0.043244 -0.043537 -0.038841 -0.000664 0.039505 14.016887 8.428829 -2.832538 3.488583 25.192716 -2.832095 8.429115 0.000390 279 C 17.240669 10.768255 17.240669 -0.186459 42.080897 0.50418603E+03 0.12300912E+05 10.410495 7.429251 -0.088395 1.924619 0.999726 31.337712 91.780698 0.611546 0.410516 -1.067989 0.012887 -0.027837 0.012851 0.033259 -0.013757 0.016801 -0.013721 0.066828 0.066780 -0.048838 0.005471 0.043367 12.824288 8.775336 -0.254515 3.613975 20.921892 -0.254520 8.775637 -0.000749 280 C 17.655223 9.509829 17.655223 -0.082813 40.814349 0.50362791E+03 0.12255023E+05 10.191358 7.411848 0.038279 1.960247 0.999625 30.671726 89.025232 0.615357 0.409048 -1.071464 0.010829 0.036372 0.010771 0.039448 0.018366 0.015158 0.018375 -0.031035 -0.031030 -0.025503 -0.014415 0.039917 12.275998 9.922007 -0.037020 4.712451 16.983044 -0.036803 9.922943 0.000361 281 C 18.656014 9.441508 18.656014 -0.124184 40.496162 0.51192294E+03 0.12537487E+05 10.199573 7.524326 -0.029840 1.938793 0.999443 31.147028 91.400765 0.603029 0.414727 -1.065254 -0.008313 0.034542 -0.008383 0.036504 -0.021802 -0.004831 -0.021778 -0.029407 -0.029430 -0.032766 -0.004973 0.037739 12.054854 10.732176 -0.730604 5.630711 14.698458 -0.731040 10.733928 -0.000060 282 C 17.142375 6.573352 4.896625 -0.049558 42.221377 0.47854081E+03 0.11520539E+05 10.726108 7.406473 -0.215867 1.927221 0.998761 28.667457 83.323861 0.591857 0.429868 -1.056064 0.008482 0.055641 -0.008457 0.056916 0.005662 -0.014408 -0.005585 -0.019948 -0.020083 -0.021069 0.002107 0.018962 15.169514 13.007787 6.213557 1.877343 19.491580 -6.216337 13.009175 -0.000050 283 C 2.894602 4.476562 19.144398 0.396302 33.212304 0.30642274E+03 0.66570770E+04 9.580708 6.142752 -0.327430 1.938499 0.998773 23.893805 67.890595 0.610530 0.461781 -1.028269 0.012599 -0.022610 -0.012726 0.028843 0.045376 -0.043823 -0.045479 -0.012373 -0.012330 -0.047944 -0.042170 0.090114 15.147726 12.468072 -7.971895 -1.644284 20.477954 7.985388 12.497152 -0.000546 284 C 20.226072 11.498187 1.812928 0.616546 24.426977 0.23641482E+03 0.48406752E+04 7.818343 5.473799 -0.065184 2.042592 0.999134 22.018350 61.855975 0.629420 0.475263 -1.015201 0.042810 0.006253 -0.042799 0.060857 0.004468 0.096270 -0.004495 0.065920 0.065931 -0.075566 -0.042678 0.118244 10.044266 9.224332 1.648275 -4.961862 11.684494 -1.647196 9.223973 0.000996 285 C 17.810818 7.782412 4.228182 -0.003498 34.446277 0.45972779E+03 0.10964397E+05 9.277858 7.087177 -0.172022 1.939924 0.998292 28.701809 83.211761 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-0.230110 47.398884 0.59195596E+03 0.14989412E+05 11.272649 8.046933 0.026475 1.946687 0.999617 32.517806 96.097436 0.589669 0.410207 -1.071334 0.016693 0.046517 -0.016598 0.052135 -0.018289 0.010963 0.018290 0.002527 0.002613 -0.032112 0.011812 0.020299 15.129248 12.095906 5.512980 -6.679165 21.197655 -5.510577 12.094182 -0.000268 289 C 17.733681 10.123394 4.305319 0.254141 36.632770 0.35640317E+03 0.79908460E+04 9.819896 6.459589 -0.153356 1.964937 0.999352 25.553603 72.268201 0.622236 0.439035 -1.047870 -0.018517 -0.048208 0.018527 0.054865 0.018938 0.016375 -0.018840 -0.043833 -0.044166 -0.041146 0.001736 0.039410 13.882427 8.381759 2.795132 -3.483213 24.884163 -2.792956 8.381358 0.000387 290 C 17.240669 11.270745 4.798331 -0.187003 41.984624 0.50435243E+03 0.12306004E+05 10.390717 7.428039 -0.095628 1.922094 0.999718 31.356011 91.838544 0.611896 0.410247 -1.068163 0.013160 0.028521 -0.013121 0.034041 0.012562 -0.016450 -0.012534 0.067942 0.067907 -0.048869 0.006195 0.042674 12.767397 8.778636 0.262051 -3.631655 20.745066 -0.261359 8.778488 -0.000745 291 C 17.655223 12.529172 4.383777 -0.082896 40.787453 0.50393793E+03 0.12265147E+05 10.188001 7.415067 0.037687 1.959969 0.999625 30.684192 89.087258 0.615072 0.409152 -1.071336 0.010809 -0.036365 -0.010782 0.039440 -0.018483 -0.015270 0.018464 -0.031110 -0.031041 -0.025634 -0.014480 0.040114 12.255130 9.935345 0.037523 -4.728130 16.895544 -0.037462 9.934502 0.000358 292 C 18.656014 12.597492 3.382987 -0.124698 40.534956 0.51242571E+03 0.12553368E+05 10.207052 7.528457 -0.031482 1.938074 0.999442 31.166563 91.482682 0.602788 0.414775 -1.065181 -0.008417 -0.034638 0.008404 0.036623 0.021829 0.004483 -0.021871 -0.029917 -0.029854 -0.032619 -0.005484 0.038103 12.060400 10.755700 0.713903 -5.649202 14.671410 -0.713335 10.754089 -0.000054 293 C 17.142375 4.896625 6.573352 -0.049507 42.219501 0.47851381E+03 0.11519717E+05 10.725820 7.406274 -0.215929 1.927214 0.998761 28.666453 83.320118 0.591865 0.429869 -1.056065 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0.50427322E+03 0.12303701E+05 10.411953 7.429989 -0.088689 1.924492 0.999725 31.341425 91.797196 0.611497 0.410527 -1.067971 0.012874 0.012885 -0.027842 0.033270 0.016859 -0.013731 -0.013748 -0.000029 -0.133611 -0.048829 0.005410 0.043420 12.826313 8.776750 3.614777 -0.254418 8.776975 -0.255002 20.925213 -0.000209 324 C 17.655223 17.655223 9.509829 -0.082855 40.821174 0.50370613E+03 0.12257540E+05 10.192740 7.412578 0.037966 1.960118 0.999624 30.674784 89.039608 0.615301 0.409065 -1.071441 0.010813 0.010807 0.036370 0.039452 0.015192 0.018363 0.018393 0.000021 0.062162 -0.025552 -0.014401 0.039953 12.277889 9.923463 4.713354 -0.037194 9.924415 -0.037145 16.985789 -0.000263 325 C 18.656014 18.656014 9.441508 -0.124287 40.503399 0.51201160E+03 0.12540298E+05 10.201029 7.525125 -0.029966 1.938729 0.999443 31.149968 91.414019 0.602975 0.414743 -1.065235 -0.008355 -0.008391 0.034520 0.036495 -0.004897 -0.021833 -0.021787 0.000021 0.058778 -0.032838 -0.004899 0.037738 12.056842 10.734144 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8.565598 7.571581 0.298289 2.029574 0.999403 33.341557 96.623513 0.649768 0.377315 -1.098257 -0.063939 0.021803 0.021739 0.070966 -0.002715 -0.002773 0.008879 0.030563 -0.030714 -0.019079 -0.001994 0.021073 9.145003 8.313147 -1.231857 -1.232203 9.560594 -1.482912 9.561267 0.000005 351 C 17.716271 6.030532 6.030532 0.094830 34.111901 0.42497355E+03 0.99482846E+04 9.344531 7.030433 -0.084248 1.979423 0.999597 27.205594 78.399322 0.599910 0.436148 -1.050495 0.053631 0.043999 0.044014 0.082155 0.002622 0.002665 0.018536 0.031445 -0.031518 -0.029024 0.007046 0.021979 11.710236 9.655430 2.598633 2.599543 12.736943 -5.294506 12.738334 0.000041 352 C 18.956405 6.649607 6.649607 -0.384856 33.673457 0.57540490E+03 0.14422743E+05 8.695728 7.657020 0.210662 2.005478 0.998910 33.358208 97.095572 0.639521 0.382100 -1.093888 -0.061024 -0.023708 -0.023691 0.069622 0.010360 0.010319 -0.018844 0.011819 -0.011573 -0.028627 0.013702 0.014925 9.320871 8.305347 1.297836 1.297989 9.827415 -1.595549 9.829852 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14.664833 5.193804 11.729740 0.044562 410 N 1.030764 7.768307 21.008236 -0.182766 37.272778 0.50700881E+03 0.12237994E+05 9.583663 7.437420 -0.191643 1.964294 0.999090 27.908215 78.147539 0.620227 0.409129 -1.081913 0.076019 -0.094708 -0.075967 0.143246 0.057754 0.025375 -0.057841 0.013506 0.013772 -0.096900 0.029899 0.067002 12.703797 11.725791 -5.191425 -1.444175 14.677364 5.183798 11.708235 0.044606 411 N 1.030764 21.008236 7.768307 -0.182624 37.268465 0.50692784E+03 0.12235659E+05 9.583269 7.437026 -0.192036 1.964207 0.999091 27.906256 78.143080 0.620213 0.409151 -1.081889 0.076078 -0.076026 -0.094644 0.143266 0.025401 0.057803 -0.057894 -0.000143 -0.026933 -0.096973 0.029890 0.067083 12.703382 11.725539 -1.443930 -5.191113 11.707697 5.183766 14.676909 0.044358 412 N 21.008236 21.008236 14.270693 -0.182445 37.255881 0.50666466E+03 0.12226886E+05 9.579525 7.433584 -0.189743 1.965046 0.999095 27.894384 78.084743 0.620588 0.408985 -1.082073 -0.076237 -0.076229 0.094581 0.143418 -0.025288 0.057865 0.057880 -0.000023 -0.027276 -0.096968 0.029834 0.067134 12.702115 11.718754 1.452037 -5.191385 11.720345 -5.191467 14.667246 -0.048534 413 N 1.030764 1.030764 14.270693 -0.182294 37.254338 0.50651730E+03 0.12222554E+05 9.579628 7.432668 -0.189823 1.965111 0.999094 27.890433 78.073559 0.620600 0.409003 -1.082051 0.076182 0.076216 0.094641 0.143421 -0.025306 -0.057971 -0.057882 0.000109 -0.027020 -0.097037 0.029809 0.067228 12.701923 11.712557 1.452155 5.187014 11.729168 5.193727 14.664045 -0.048500 414 N 21.008236 1.030764 7.768307 -0.182484 37.268294 0.50679599E+03 0.12231771E+05 9.583553 7.436136 -0.192117 1.964259 0.999090 27.902664 78.132655 0.620236 0.409160 -1.081875 -0.076013 0.076023 -0.094709 0.143274 0.025421 -0.057916 0.057904 0.000019 -0.026668 -0.097052 0.029865 0.067187 12.704139 11.719225 -1.444653 5.187427 11.717247 -5.187737 14.675945 0.044340 415 N 3.972530 3.972530 19.722481 -0.405614 43.440938 0.54373539E+03 0.13258521E+05 10.295147 7.475220 0.397229 2.128378 0.998905 29.399716 80.787556 0.651789 0.385382 -1.106279 -0.054677 -0.054724 -0.117962 0.141065 -0.020800 -0.089998 -0.089877 0.000101 -0.274543 -0.173167 0.066557 0.106610 14.565430 17.673006 -10.680462 1.002020 17.666243 1.021945 8.357041 -0.000468 416 N 18.066470 18.066470 19.722481 -0.408302 43.975790 0.55079344E+03 0.13480184E+05 10.396325 7.535425 0.304080 2.096832 0.998546 29.553175 81.480972 0.647353 0.386597 -1.104902 0.056260 0.056255 -0.117974 0.142294 -0.022568 0.091598 0.091608 -0.000022 -0.266952 -0.174446 0.067060 0.107386 14.743335 17.907405 -10.793335 -1.033264 17.904105 -1.034724 8.418495 -0.000464 417 N 18.066470 3.972530 2.316519 -0.406087 43.476192 0.54424140E+03 0.13274353E+05 10.301859 7.479556 0.396680 2.128028 0.998893 29.414113 80.845842 0.651468 0.385471 -1.106182 0.054772 -0.054762 0.117881 0.141049 0.020956 -0.089940 0.089941 -0.000025 -0.274438 -0.173197 0.066696 0.106502 14.573700 17.685081 10.688788 1.008877 17.687075 -1.008459 8.348945 -0.002341 418 N 3.972530 18.066470 2.316519 -0.408766 44.011378 0.55131455E+03 0.13496548E+05 10.403096 7.539898 0.304034 2.096641 0.998543 29.567913 81.540800 0.647024 0.386690 -1.104801 -0.056395 0.056323 0.117884 0.142300 0.022751 0.091567 -0.091691 -0.000083 -0.266852 -0.174517 0.067226 0.107291 14.751423 17.920251 10.801126 -1.040802 17.923787 1.020817 8.410230 -0.002335 419 N 19.722481 3.972530 3.972530 -0.405991 43.471359 0.54417500E+03 0.13272322E+05 10.301163 7.479138 0.396652 2.128056 0.998892 29.412085 80.838886 0.651481 0.385475 -1.106180 -0.117833 -0.054788 -0.054722 0.140999 -0.089963 -0.089937 -0.020935 -0.137165 0.137270 -0.173194 0.066666 0.106528 14.572823 8.347615 1.008198 1.009183 17.685546 -10.688189 17.685307 -0.002385 420 N 19.722481 18.066470 18.066470 -0.408227 43.975434 0.55076456E+03 0.13479329E+05 10.396480 7.535332 0.303908 2.096804 0.998544 29.551993 81.477839 0.647342 0.386607 -1.104892 -0.117942 0.056270 0.056206 0.142252 0.091618 0.091594 -0.022545 -0.133449 0.133561 -0.174444 0.067037 0.107406 14.744069 8.419108 -1.033211 -1.034261 17.906685 -10.794567 17.906413 -0.001045 421 N 2.316519 18.066470 3.972530 -0.407272 43.744645 0.54781329E+03 0.13386500E+05 10.352598 7.510087 0.323684 2.103721 0.998603 29.491264 81.196334 0.649207 0.386090 -1.105477 0.117930 0.055832 -0.055337 0.141728 -0.090935 0.090761 0.021854 -0.134012 0.139519 -0.173956 0.066958 0.106998 14.663410 8.387626 0.999393 -1.043788 17.842830 10.746315 17.759775 -0.002380 422 N 2.316519 3.972530 18.066470 -0.407281 43.744789 0.54781668E+03 0.13386605E+05 10.352626 7.510111 0.323693 2.103723 0.998603 29.491341 81.196627 0.649206 0.386090 -1.105477 0.117929 -0.055404 0.055767 0.141728 0.090787 -0.090913 0.021857 -0.136705 0.131427 -0.173958 0.066960 0.106997 14.663464 8.387615 -1.042764 1.000424 17.760132 10.746369 17.842644 -0.001048 423 N 3.972530 19.722481 3.972530 -0.405525 43.438513 0.54368944E+03 0.13257132E+05 10.294897 7.474971 0.397139 2.128379 0.998904 29.398169 80.782707 0.651790 0.385389 -1.106273 -0.054686 -0.117923 -0.054687 0.141021 -0.090024 -0.020780 -0.089864 0.137304 0.137107 -0.173163 0.066531 0.106632 14.565388 17.672244 1.002138 -10.680800 8.356677 1.021611 17.667243 -0.002382 424 N 18.066470 19.722481 18.066470 -0.408220 43.973528 0.55075026E+03 0.13478877E+05 10.396111 7.535203 0.303964 2.096824 0.998545 29.551694 81.476411 0.647352 0.386604 -1.104896 0.056268 -0.117933 0.056220 0.142250 0.091624 -0.022549 0.091595 0.133451 0.133484 -0.174442 0.067035 0.107407 14.743315 17.906615 -1.033444 -10.793674 8.418176 -1.034343 17.905155 -0.001046 425 N 3.972530 2.316519 18.066470 -0.408692 44.009125 0.55127219E+03 0.13495264E+05 10.402883 7.539679 0.303914 2.096631 0.998542 29.566455 81.536285 0.647023 0.386697 -1.104795 -0.056402 0.117842 0.056286 0.142253 0.091590 0.022732 -0.091677 0.133369 0.133525 -0.174512 0.067202 0.107310 14.751394 17.919416 -1.040914 10.801443 8.409924 1.020509 17.924841 -0.001049 426 N 18.066470 2.316519 3.972530 -0.406005 43.473764 0.54419582E+03 0.13272973E+05 10.301607 7.479307 0.396591 2.128030 0.998892 29.412579 80.841007 0.651470 0.385477 -1.106176 0.054780 0.117840 -0.054723 0.141003 -0.089964 0.020937 0.089927 0.137188 0.137245 -0.173192 0.066671 0.106521 14.573647 17.684244 1.008937 10.689111 8.348581 -1.008185 17.688116 -0.002386 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.979785 The total net atomic charge of the unit cell is 0.000004 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= 1149386 The rms potential error without charges in kcal/mol is= 6.03389 The rms potential error with partial charges in kcal/mol is= 0.80093 The RRMSE value at monopole order= 0.13274 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.79344 The RRMSE value at monopole order with cloud penetration is= 0.13150 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.64437 The RRMSE value at dipole order= 0.10679 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.63259 The RRMSE value at dipole order with cloud penetration= 0.10484 ****************************************************** 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.