92 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.354900 0.000000 0.000000 }, { 0.000000 13.104000 0.000000 }, { 0.000000 -4.266310 10.011907 }] Ni 7.124785 4.085083 8.076205 0.880723 Ni 2.447335 2.619452 6.941656 0.884544 Ni 2.230115 4.752607 1.935702 0.888038 Ni 6.907565 6.218238 3.070251 0.892154 H 5.802844 2.479758 5.035989 0.092537 H 7.896471 1.592677 4.955894 0.146784 H 7.987214 2.953839 4.190984 0.165453 H 8.360474 6.564480 7.077417 0.099134 H 9.278190 8.532800 7.775247 0.127609 H 8.667315 11.622106 1.521810 0.128480 H 7.817890 9.650098 0.718855 0.101289 H 1.125394 8.491087 -0.030036 0.093265 H 3.219021 9.378168 0.050060 0.147230 H 3.309764 8.017006 0.814969 0.166512 H 3.683024 0.140055 7.940443 0.098218 H 4.600740 -1.828265 7.242614 0.127341 H 3.989865 -0.651261 3.484144 0.128312 H 3.140440 1.320747 4.287099 0.100361 H 3.552056 6.357932 4.975918 0.092226 H 1.458429 7.245013 5.056013 0.146809 H 1.367686 5.883851 5.820923 0.165161 H 0.994426 2.273210 2.934490 0.098450 H 0.076710 0.304890 2.236660 0.127456 H 0.687585 -2.784416 8.490097 0.128468 H 1.537010 -0.812408 9.293052 0.100646 H 8.229506 4.612913 0.030036 0.090320 H 6.135879 -0.540478 9.961847 0.146045 H 6.045136 0.820684 9.196938 0.167369 H 5.671876 8.697635 2.071464 0.097312 H 4.754160 10.665955 2.769293 0.126322 H 5.365035 9.488951 6.527763 0.127239 H 6.214460 7.516943 5.724808 0.099354 C 6.249073 4.450787 5.484523 0.601852 C 6.478268 2.937368 5.579636 0.073199 C 7.863729 2.556066 5.066025 -0.400055 C 9.014382 2.976532 5.952079 0.682244 C 8.415668 6.727955 7.991504 0.116964 C 8.968543 7.917589 8.400991 -0.185641 C 9.059285 8.192209 9.764613 0.100477 C 8.615863 11.486546 0.603718 -0.192837 C 8.089182 10.303524 0.114136 0.103273 C 1.571623 2.253748 9.533338 0.601678 C 1.800818 3.767167 9.438225 0.073448 C 3.186279 4.148469 9.951836 -0.400821 C 4.336932 3.728003 9.065782 0.683127 C 3.738218 -0.023420 7.026356 0.115644 C 4.291093 -1.213054 6.616869 -0.186560 C 4.381835 -1.487674 5.253248 0.101669 C 3.938413 -0.515701 4.402236 -0.193472 C 3.411732 0.667321 4.891818 0.102470 C 3.105827 4.386903 4.527384 0.601943 C 2.876632 5.900322 4.432271 0.074113 C 1.491171 6.281624 4.945882 -0.402355 C 0.340518 5.861158 4.059828 0.684343 C 0.939232 2.109735 2.020403 0.115595 C 0.386357 0.920101 1.610916 -0.186341 C 0.295615 0.645481 0.247294 0.101133 C 0.739037 -2.648856 9.408189 -0.192923 C 1.265718 -1.465834 9.897771 0.103214 C 7.783277 6.583942 0.478569 0.598425 C 7.554082 5.070523 0.573682 0.070131 C 6.168621 4.689221 0.060071 -0.394103 C 5.017968 5.109687 0.946125 0.681325 C 5.616682 8.861110 2.985551 0.117863 C 5.063807 10.050744 3.395038 -0.187665 C 4.973065 10.325364 4.758659 0.099822 C 5.416487 9.353391 5.609671 -0.194486 C 5.943168 8.170369 5.120089 0.103717 N 7.957278 5.797214 8.816485 -0.175467 N 3.279828 0.907321 6.201375 -0.180457 N 1.397622 3.040476 1.195422 -0.179248 N 6.075072 7.930369 3.810532 -0.188007 O 6.258428 5.122882 6.545785 -0.521089 O 6.038588 4.887229 4.331151 -0.512982 O 6.369751 2.475086 6.941255 -0.386300 O 8.816058 3.835371 6.864163 -0.494419 O 0.789554 2.470532 5.718801 -0.533656 O 1.580978 1.581653 8.472076 -0.519172 O 1.361138 6.083616 0.674803 -0.515008 O 1.692301 4.229449 8.076605 -0.405716 O 4.138608 2.869164 8.153697 -0.488594 O 5.467004 4.234003 9.299059 -0.532205 O 3.096472 3.714808 3.466122 -0.521635 O 3.316312 3.950461 5.680756 -0.512012 O 2.985149 6.362604 3.070652 -0.402093 O 0.538842 5.002319 3.147744 -0.499117 O 8.565346 6.367158 4.293106 -0.543148 O 7.773922 7.256037 1.539831 -0.523777 O 7.993762 2.754074 9.337104 -0.520815 O 7.662599 4.608241 1.935302 -0.371007 O 5.216292 5.968526 1.858210 -0.505402 O 3.887896 4.603687 0.712848 -0.540241 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 Ni 7.124785 4.085083 8.076205 0.880723 85.407323 0.16927282E+04 0.51835709E+05 15.462922 13.186365 0.811539 2.159261 0.993065 43.734639 112.125559 0.519242 0.385207 -1.170253 -0.003846 -0.055835 -0.004685 0.056163 -0.038164 -0.027159 -0.043438 0.069323 -0.004127 -0.082660 0.028709 0.053951 17.945196 18.682783 1.498183 0.707790 14.419315 -1.541182 20.733491 1.355157 2 Ni 2.447335 2.619452 6.941656 0.884544 85.259595 0.16892622E+04 0.51698365E+05 15.440765 13.168937 0.816184 2.161414 0.993001 43.677005 111.910735 0.519865 0.384978 -1.170534 -0.004992 0.053946 0.004892 0.054397 0.040622 0.028276 -0.046334 0.078618 -0.006123 -0.088876 0.029582 0.059293 17.918422 18.647374 -1.509856 -0.714996 14.412527 -1.513693 20.695364 1.408998 3 Ni 2.230115 4.752607 1.935702 0.888038 85.101228 0.16846384E+04 0.51517920E+05 15.419330 13.148678 0.818119 2.162691 0.993031 43.605849 111.660589 0.520434 0.384848 -1.170715 0.004931 0.054297 0.005358 0.054783 -0.039297 -0.025604 -0.045206 0.076124 -0.007673 -0.085603 0.028618 0.056984 17.895676 18.633572 1.505412 0.700997 14.391881 -1.514846 20.661575 1.435092 4 Ni 6.907565 6.218238 3.070251 0.892154 85.305338 0.16888117E+04 0.51640509E+05 15.396017 13.127593 0.878611 2.181631 0.993016 43.477341 111.066013 0.523452 0.382666 -1.173219 0.001451 -0.048768 -0.002370 0.048847 0.045804 0.025051 -0.048567 0.093744 -0.025029 -0.095437 0.025305 0.070132 17.871060 18.626055 -1.501705 -0.687652 14.361311 -1.518175 20.625816 1.718491 5 H 5.802844 2.479758 5.035989 0.092537 1.148669 0.90516801E+01 0.91899952E+02 1.835113 1.773163 -1.010438 2.394660 0.995646 3.734294 10.726821 0.463149 1.302565 -0.703874 -0.030746 -0.023650 -0.023087 0.045140 0.002774 0.002146 -0.000884 0.007829 0.019420 -0.008190 0.001008 0.007182 1.868701 2.216247 0.347120 0.326944 1.733173 0.157442 1.656682 -0.001407 6 H 7.896471 1.592677 4.955894 0.146784 1.048808 0.82217771E+01 0.80434176E+02 1.658704 1.640452 -0.782970 2.514956 0.999544 3.217718 8.694269 0.510080 1.227418 -0.723797 -0.002820 -0.022713 0.003003 0.023083 -0.000373 -0.000044 -0.001247 -0.005859 -0.020278 -0.006878 0.000428 0.006450 1.645268 1.468868 -0.023524 -0.031318 2.057625 0.083891 1.409309 -0.000347 7 H 7.987214 2.953839 4.190984 0.165453 0.964770 0.73831007E+01 0.72276200E+02 1.725859 1.675398 -1.326476 2.277007 0.992679 3.631116 10.738506 0.438855 1.425701 -0.678257 -0.002053 0.015357 -0.023405 0.028068 0.002238 -0.001535 -0.003967 0.003431 0.000604 -0.005018 -0.000174 0.005191 1.753948 1.524837 0.018484 -0.150941 1.577081 -0.347193 2.159926 -0.002383 8 H 8.360474 6.564480 7.077417 0.099134 1.036224 0.72087923E+01 0.70069215E+02 1.785803 1.636444 -1.280318 2.268953 0.994499 3.841251 11.277291 0.452345 1.393064 -0.682977 0.001170 -0.009488 -0.045547 0.046539 0.004603 -0.001591 -0.000713 -0.009067 0.027740 -0.011154 0.001628 0.009526 1.871534 1.463095 0.053200 0.112323 1.579644 0.301775 2.571863 0.000224 9 H 9.278190 8.532800 7.775247 0.127609 1.047587 0.76151275E+01 0.73035460E+02 1.638065 1.565348 -0.858994 2.479827 0.999330 3.221593 8.599616 0.529266 1.206635 -0.727389 0.012644 0.021691 -0.025265 0.035619 0.008585 -0.002898 -0.003349 -0.014558 0.031898 -0.016628 0.003444 0.013184 1.643341 1.390886 0.251478 -0.110705 1.857133 -0.184459 1.682004 0.000224 10 H 8.667315 11.622106 1.521810 0.128480 1.036201 0.74180601E+01 0.70331393E+02 1.593861 1.519061 -0.859058 2.479350 0.999384 3.151958 8.231211 0.553804 1.166518 -0.737206 0.001989 0.002923 0.034089 0.034272 0.006307 -0.000293 -0.002886 -0.017034 0.037559 -0.016871 0.003455 0.013416 1.603766 1.288886 0.123410 0.052687 1.541734 0.216372 1.980680 0.000232 11 H 7.817890 9.650098 0.718855 0.101289 1.132424 0.79012021E+01 0.77782487E+02 1.821829 1.658468 -1.291031 2.263467 0.994245 3.740956 10.690400 0.476612 1.305426 -0.701285 -0.010421 -0.030000 0.032033 0.045108 0.008357 0.000989 -0.000750 -0.003984 0.039612 -0.015247 0.001989 0.013258 1.911559 1.611258 0.375007 -0.270264 2.250843 -0.513662 1.872577 0.000333 12 H 1.125394 8.491087 -0.030036 0.093265 1.144939 0.90145638E+01 0.91429070E+02 1.831260 1.769651 -1.004212 2.397824 0.995714 3.727387 10.701447 0.463558 1.302753 -0.703849 -0.030723 0.023512 0.022562 0.044786 -0.002754 -0.001990 -0.000937 0.007785 0.019316 -0.008144 0.001085 0.007059 1.864680 2.210768 -0.345568 -0.326036 1.729484 0.156922 1.653786 0.000736 13 H 3.219021 9.378168 0.050060 0.147230 1.053938 0.82779235E+01 0.81148890E+02 1.666399 1.647900 -0.792965 2.510469 0.999496 3.226679 8.737058 0.507895 1.230188 -0.723144 -0.003217 0.022649 -0.002732 0.023039 0.000329 -0.000307 -0.000918 -0.005839 -0.020812 -0.007011 0.000539 0.006472 1.652910 1.475515 0.023840 0.031578 2.067745 0.085273 1.415470 -0.001155 14 H 3.309764 8.017006 0.814969 0.166512 0.953920 0.72762316E+01 0.70966966E+02 1.713293 1.663675 -1.311364 2.285328 0.992897 3.607226 10.646238 0.440245 1.426468 -0.678203 -0.002455 -0.015535 0.023863 0.028580 -0.002398 0.001645 -0.004149 0.002957 0.002242 -0.005072 -0.000460 0.005532 1.740960 1.514302 -0.018328 0.149157 1.566718 -0.343482 2.141861 0.000294 15 H 3.683024 0.140055 7.940443 0.098218 1.040333 0.72437790E+01 0.70493298E+02 1.790115 1.640065 -1.282247 2.267307 0.994437 3.850872 11.311618 0.451997 1.392478 -0.683062 0.001094 0.009398 0.045366 0.046342 -0.004613 0.001801 -0.000684 -0.008940 0.027230 -0.011058 0.001651 0.009408 1.876220 1.466198 -0.053474 -0.112847 1.583298 0.302972 2.579164 0.000280 16 H 4.600740 -1.828265 7.242614 0.127341 1.048840 0.76257054E+01 0.73155838E+02 1.638598 1.565791 -0.861829 2.478139 0.999312 3.224037 8.604772 0.529564 1.205643 -0.727603 0.012514 -0.021751 0.025106 0.035496 -0.008511 0.002898 -0.003293 -0.014559 0.032081 -0.016606 0.003443 0.013163 1.643908 1.391320 -0.251773 0.110715 1.858055 -0.184459 1.682349 0.000233 17 H 3.989865 -0.651261 3.484144 0.128312 1.037748 0.74318340E+01 0.70493103E+02 1.595158 1.520222 -0.862143 2.477658 0.999364 3.154946 8.240235 0.553740 1.166137 -0.737283 0.001911 -0.003041 -0.033988 0.034177 -0.006312 0.000360 -0.002934 -0.016995 0.037448 -0.016839 0.003419 0.013420 1.605110 1.289835 -0.123630 -0.052806 1.543180 0.216752 1.982315 0.000222 18 H 3.140440 1.320747 4.287099 0.100361 1.136729 0.79371143E+01 0.78214763E+02 1.825159 1.661225 -1.294468 2.261045 0.994190 3.749097 10.714634 0.476710 1.303843 -0.701587 -0.010539 0.029756 -0.031993 0.044945 -0.008324 -0.000941 -0.000678 -0.003824 0.039960 -0.015248 0.001881 0.013367 1.915205 1.614061 -0.376051 0.270980 2.255440 -0.515008 1.876115 0.000291 19 H 3.552056 6.357932 4.975918 0.092226 1.145716 0.90207655E+01 0.91495780E+02 1.831132 1.769501 -1.000183 2.399234 0.995750 3.728533 10.700405 0.463937 1.301636 -0.704091 0.030489 0.023843 0.022689 0.044865 0.002736 0.001937 -0.001008 0.007700 0.019521 -0.008144 0.001056 0.007088 1.864594 2.210928 0.345727 0.325990 1.729367 0.156886 1.653487 0.001024 20 H 1.458429 7.245013 5.056013 0.146809 1.056357 0.83025636E+01 0.81450329E+02 1.668711 1.650118 -0.796866 2.508124 0.999478 3.231792 8.753908 0.507664 1.229841 -0.723200 0.002996 0.022410 -0.003026 0.022810 -0.000353 0.000275 -0.001076 -0.005565 -0.020835 -0.007040 0.000673 0.006367 1.655216 1.477525 -0.023734 -0.031566 2.070899 0.085287 1.417223 -0.000015 21 H 1.367686 5.883851 5.820923 0.165161 0.958769 0.73228793E+01 0.71530153E+02 1.718181 1.668205 -1.311367 2.284145 0.992845 3.618804 10.685581 0.439998 1.425109 -0.678421 0.002335 -0.015523 0.023503 0.028263 0.002338 -0.001697 -0.004244 0.003093 0.001682 -0.005168 -0.000408 0.005576 1.746052 1.518388 0.018339 -0.149570 1.571046 -0.345098 2.148721 0.000275 22 H 0.994426 2.273210 2.934490 0.098450 1.039763 0.72404264E+01 0.70457910E+02 1.789989 1.640116 -1.283727 2.266808 0.994426 3.851088 11.314859 0.451777 1.393210 -0.682920 -0.000984 0.009396 0.045464 0.046436 0.004740 -0.001775 -0.000712 -0.009145 0.027770 -0.011304 0.001720 0.009584 1.876020 1.466389 0.053458 0.112663 1.583516 0.302739 2.578155 0.000173 23 H 0.076710 0.304890 2.236660 0.127456 1.047525 0.76150353E+01 0.73036077E+02 1.638144 1.565458 -0.858518 2.479874 0.999332 3.222340 8.602361 0.529174 1.206819 -0.727345 -0.012548 -0.021747 0.025209 0.035579 0.008568 -0.002887 -0.003337 -0.014531 0.031946 -0.016614 0.003440 0.013175 1.643437 1.391059 0.251546 -0.110571 1.857457 -0.184232 1.681796 0.000202 24 H 0.687585 -2.784416 8.490097 0.128468 1.035678 0.74128761E+01 0.70267948E+02 1.593139 1.518381 -0.858900 2.479376 0.999386 3.151148 8.227489 0.554025 1.166288 -0.737264 -0.001906 -0.002985 -0.034073 0.034256 0.006293 -0.000325 -0.002875 -0.017012 0.037566 -0.016854 0.003438 0.013416 1.603053 1.288373 0.123265 0.052682 1.541005 0.216355 1.979782 0.000207 25 H 1.537010 -0.812408 9.293052 0.100646 1.135942 0.79310338E+01 0.78148765E+02 1.825284 1.661347 -1.293783 2.261669 0.994201 3.747921 10.714839 0.476312 1.305035 -0.701347 0.010490 0.029844 -0.032003 0.044998 0.008280 0.000989 -0.000760 -0.003910 0.039787 -0.015193 0.001876 0.013317 1.915306 1.614219 0.375928 -0.271025 2.255335 -0.515031 1.876363 0.000270 26 H 8.229506 4.612913 0.030036 0.090320 1.160656 0.91732232E+01 0.93450653E+02 1.847525 1.784652 -1.018891 2.389001 0.995498 3.760218 10.821761 0.461774 1.302016 -0.703905 0.031311 -0.023000 -0.022792 0.045043 -0.002923 -0.002062 -0.000148 0.007876 0.018170 -0.007978 0.001143 0.006835 1.881629 2.232804 -0.350586 -0.330137 1.744781 0.158778 1.667302 0.002569 27 H 6.135879 -0.540478 9.961847 0.146045 1.053945 0.82745511E+01 0.81088101E+02 1.664768 1.646251 -0.782278 2.514770 0.999543 3.225708 8.726091 0.508879 1.228227 -0.723606 0.002529 -0.022834 0.002725 0.023135 0.000586 -0.000089 -0.001036 -0.006054 -0.020079 -0.006775 0.000263 0.006511 1.651277 1.474017 0.023942 0.031522 2.065962 0.085131 1.413853 -0.000349 28 H 6.045136 0.820684 9.196938 0.167369 0.952147 0.72599542E+01 0.70771401E+02 1.711637 1.662235 -1.314523 2.284782 0.992854 3.601017 10.626537 0.440250 1.427192 -0.678090 0.001414 0.015330 -0.024018 0.028528 -0.002182 0.001847 -0.003971 0.003323 0.002574 -0.004954 -0.000496 0.005451 1.739162 1.512879 -0.018339 0.148992 1.565133 -0.343103 2.139474 0.001535 29 H 5.671876 8.697635 2.071464 0.097312 1.041706 0.72536698E+01 0.70603273E+02 1.790719 1.640446 -1.277987 2.268880 0.994464 3.851356 11.308717 0.452316 1.391225 -0.683316 -0.001135 -0.009735 -0.045215 0.046265 -0.004652 0.001613 -0.000689 -0.009034 0.027563 -0.011151 0.001681 0.009470 1.876930 1.466465 -0.053460 -0.112856 1.583636 0.303353 2.580690 0.000397 30 H 4.754160 10.665955 2.769293 0.126322 1.052758 0.76616463E+01 0.73582298E+02 1.641987 1.568912 -0.862975 2.476701 0.999289 3.231625 8.627982 0.529357 1.204777 -0.727781 -0.012559 0.021456 -0.025139 0.035356 -0.008614 0.002895 -0.003249 -0.014665 0.032143 -0.016730 0.003559 0.013171 1.647327 1.393954 -0.252460 0.111004 1.862077 -0.184898 1.685951 0.000287 31 H 5.365035 9.488951 6.527763 0.127239 1.042333 0.74732756E+01 0.70984018E+02 1.599556 1.524203 -0.863643 2.476039 0.999338 3.163623 8.268299 0.553160 1.165751 -0.737352 -0.001958 0.002789 0.033834 0.034005 -0.006418 0.000312 -0.002912 -0.017149 0.037436 -0.016963 0.003556 0.013408 1.609594 1.292994 -0.124191 -0.053006 1.547493 0.217658 1.988293 0.000275 32 H 6.214460 7.516943 5.724808 0.099354 1.138461 0.79506352E+01 0.78375269E+02 1.826521 1.662270 -1.290641 2.262341 0.994209 3.751421 10.720425 0.476756 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27.749058 0.33374950E+03 0.73979427E+04 8.223480 6.265777 -0.068948 2.006239 0.998862 25.928626 74.110608 0.626405 0.441124 -1.041413 0.001521 0.028121 -0.045158 0.053220 0.035850 0.003548 -0.006199 0.067472 -0.010965 -0.048523 -0.002544 0.051067 9.508029 5.889750 -3.236317 -0.676642 12.115977 1.769525 10.518361 -0.002944 47 C 4.291093 -1.213054 6.616869 -0.186560 33.912239 0.42920413E+03 0.10039149E+05 9.067610 6.878058 0.303688 2.071865 0.999806 29.232358 83.305593 0.633540 0.413332 -1.068210 0.011276 0.011111 -0.002328 0.016001 -0.003062 0.014074 -0.018383 -0.004417 0.005326 -0.020999 -0.004397 0.025396 10.622172 6.311853 -3.860693 -1.458563 14.187746 3.943285 11.366916 0.001379 48 C 4.381835 -1.487674 5.253248 0.101669 37.412757 0.39564168E+03 0.90213720E+04 9.801697 6.637051 -0.069451 1.990925 0.999305 25.969652 71.859998 0.643363 0.417522 -1.070985 0.000592 0.006125 0.000305 0.006161 0.000125 0.002353 0.005016 -0.009159 0.003936 -0.006265 -0.001719 0.007984 12.992778 7.442499 -6.191572 -1.814037 20.246604 4.782787 11.289230 -0.004951 49 C 3.938413 -0.515701 4.402236 -0.193472 33.559993 0.42123210E+03 0.98034840E+04 8.979395 6.801181 0.262376 2.055393 0.999790 29.248645 83.057139 0.639100 0.411793 -1.069547 0.003320 0.010147 0.009419 0.014237 0.012216 -0.005893 0.005190 0.003773 0.079507 -0.026748 -0.000931 0.027679 10.486761 6.591090 -4.648338 -0.522382 15.818677 1.734988 9.050515 0.001194 50 C 3.411732 0.667321 4.891818 0.102470 28.075464 0.33576178E+03 0.74331805E+04 8.207440 6.229854 0.057240 2.040527 0.999457 25.965672 73.503595 0.638274 0.433467 -1.048875 0.014596 -0.008427 0.049501 0.052291 0.027357 0.006476 -0.019830 0.053047 -0.012268 -0.046303 0.006073 0.040229 9.506699 6.118330 -3.636433 -0.329078 12.683725 1.002203 9.718040 -0.003592 51 C 3.105827 4.386903 4.527384 0.601943 20.933999 0.25624098E+03 0.53799598E+04 7.209367 5.858359 -0.227249 1.988737 0.999245 22.808534 65.945542 0.580819 0.502267 -0.996314 0.023181 -0.072197 0.005233 0.076008 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0.247294 0.101133 37.404975 0.39564730E+03 0.90214871E+04 9.799767 6.636752 -0.066175 1.992057 0.999309 25.970109 71.860037 0.643431 0.417479 -1.071018 -0.000770 0.006137 0.000244 0.006190 0.000229 -0.002240 0.005115 -0.009579 0.003747 -0.006469 -0.001660 0.008129 12.987667 7.439083 6.186416 1.813602 20.234823 4.782079 11.289095 -0.004844 58 C 0.739037 -2.648856 9.408189 -0.192923 33.528619 0.42089485E+03 0.97935624E+04 8.974059 6.798879 0.265824 2.056785 0.999791 29.231056 82.995323 0.639156 0.411844 -1.069526 -0.003434 0.010428 0.009463 0.014495 -0.012414 0.005988 0.004993 0.003900 0.079370 -0.026903 -0.000720 0.027623 10.477950 6.585474 4.641241 0.521164 15.801267 1.732469 9.047108 0.001112 59 C 1.265718 -1.465834 9.897771 0.103214 28.062448 0.33563501E+03 0.74302712E+04 8.208015 6.231062 0.055450 2.040341 0.999446 25.956805 73.497330 0.637794 0.433799 -1.048590 -0.014716 -0.008395 0.049396 0.052220 -0.027631 -0.006074 -0.019760 0.053189 -0.012833 -0.046287 0.005682 0.040606 9.506069 6.117934 3.634140 0.327817 12.680525 0.999867 9.719749 -0.003564 60 C 7.783277 6.583942 0.478569 0.598425 20.967973 0.25672196E+03 0.53924165E+04 7.212629 5.860814 -0.225612 1.988540 0.999243 22.849460 66.071545 0.581168 0.501746 -0.996604 0.025506 0.073193 -0.006423 0.077775 -0.020139 0.024416 0.006508 0.163090 -0.169183 -0.067214 -0.048189 0.115403 8.124871 5.171633 0.996253 -1.320518 7.992564 -2.004454 11.210415 0.007795 61 C 7.554082 5.070523 0.573682 0.070131 24.833054 0.38599859E+03 0.88260117E+04 7.490392 6.578783 -0.179570 1.965414 0.998965 26.608647 75.918170 0.637075 0.420472 -1.059575 -0.052301 -0.077257 0.052279 0.106944 0.007018 0.029505 -0.012958 0.081756 0.105963 -0.061843 0.002182 0.059661 8.152569 9.542502 0.399893 0.237023 7.384457 -0.900693 7.530748 0.006701 62 C 6.168621 4.689221 0.060071 -0.394103 30.005510 0.49861681E+03 0.12171874E+05 8.417225 7.388703 -0.268966 1.889980 0.998125 31.923040 94.546773 0.611104 0.410583 -1.064386 0.069191 0.013596 0.039480 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2.070383 0.999807 29.275455 83.479124 0.632887 0.413472 -1.068034 -0.012138 -0.011917 0.002774 0.017235 -0.003190 0.014469 -0.018970 -0.004493 0.007195 -0.021476 -0.004845 0.026321 10.638713 6.320747 -3.867050 -1.459463 14.211733 3.947896 11.383660 0.001925 66 C 4.973065 10.325364 4.758659 0.099822 37.455869 0.39620577E+03 0.90374299E+04 9.807032 6.640441 -0.067868 1.991117 0.999309 25.994382 71.940556 0.643395 0.417354 -1.071096 -0.001237 -0.006741 -0.000408 0.006866 -0.000982 0.002088 0.005663 -0.010967 0.003285 -0.007245 -0.001763 0.009008 12.999638 7.446088 -6.194500 -1.814255 20.256224 4.784271 11.296603 -0.004966 67 C 5.416487 9.353391 5.609671 -0.194486 33.624054 0.42213338E+03 0.98304568E+04 8.991460 6.809031 0.260888 2.054302 0.999791 29.289750 83.219878 0.638601 0.411862 -1.069421 -0.004010 -0.010540 -0.010066 0.015116 0.012179 -0.005910 0.004962 0.004252 0.082173 -0.027120 -0.001389 0.028509 10.501662 6.599495 -4.655000 -0.524065 15.839181 1.740250 9.066309 0.001774 68 C 5.943168 8.170369 5.120089 0.103717 28.032625 0.33507999E+03 0.74143339E+04 8.197731 6.222169 0.063413 2.042674 0.999475 25.946283 73.430636 0.638875 0.433278 -1.048987 -0.014863 0.007865 -0.049663 0.052432 0.027344 0.006481 -0.019500 0.053431 -0.014666 -0.046001 0.005264 0.040736 9.495821 6.112478 -3.632549 -0.328614 12.668537 1.000911 9.706448 -0.003509 69 N 7.957278 5.797214 8.816485 -0.175467 34.237820 0.47813910E+03 0.11313964E+05 8.836902 7.105088 -0.002700 2.039857 0.998567 26.890018 73.290214 0.653777 0.395928 -1.096535 0.063592 0.112462 0.037082 0.134413 -0.041168 -0.021467 -0.034073 0.069746 0.120539 -0.086644 0.032682 0.053961 9.946562 6.769766 3.285117 0.304400 11.436350 0.605333 11.633569 0.021596 70 N 3.279828 0.907321 6.201375 -0.180457 34.463944 0.48173831E+03 0.11423056E+05 8.880030 7.134956 -0.015781 2.034037 0.998546 27.001703 73.725226 0.651827 0.396280 -1.096047 0.062795 -0.114577 -0.037597 0.135958 0.040825 0.021195 -0.034237 0.070245 0.121335 -0.086658 0.032545 0.054113 9.999455 6.803648 -3.309507 -0.311018 11.503895 0.617188 11.690824 0.021064 71 N 1.397622 3.040476 1.195422 -0.179248 34.452352 0.48151314E+03 0.11417300E+05 8.880983 7.135271 -0.018244 2.033620 0.998519 26.993017 73.719508 0.651489 0.396501 -1.095807 -0.062587 -0.114352 -0.037553 0.135660 -0.041390 -0.021002 -0.034272 0.069837 0.121490 -0.086931 0.032957 0.053973 10.000702 6.804277 3.309802 0.309349 11.506484 0.614371 11.691346 0.019944 72 N 6.075072 7.930369 3.810532 -0.188007 34.655723 0.48493577E+03 0.11520984E+05 8.922711 7.166520 -0.026546 2.030292 0.998451 27.087223 74.094387 0.649138 0.397158 -1.095149 -0.064824 0.116999 0.038612 0.139218 0.043219 0.021825 -0.034929 0.074075 0.119513 -0.089739 0.035568 0.054171 10.051517 6.840663 -3.333285 -0.315065 11.569828 0.628506 11.744060 0.031957 73 O 6.258428 5.122882 6.545785 -0.521089 32.714640 0.54580266E+03 0.13202588E+05 8.163641 7.295067 0.238749 2.128998 0.996425 27.602457 73.363611 0.692514 0.365640 -1.131020 -0.027626 -0.008305 -0.015151 0.032584 0.013674 -0.003573 0.024540 0.086033 0.083323 -0.065610 0.031234 0.034375 8.816741 6.580742 -0.127668 1.693658 7.212170 0.499939 12.657312 0.046412 74 O 6.038588 4.887229 4.331151 -0.512982 41.655660 0.58796761E+03 0.14485378E+05 9.649490 7.617518 0.041722 2.074572 0.994550 27.510974 73.722900 0.671777 0.370088 -1.127935 -0.019078 0.001821 0.019020 0.027001 0.007715 0.006509 -0.031996 0.083121 0.055173 -0.064236 0.028674 0.035562 11.378287 8.098127 -0.302655 1.064279 9.118231 -6.177616 16.918503 0.003516 75 O 6.369751 2.475086 6.941255 -0.386300 31.218686 0.56146009E+03 0.13603665E+05 7.963973 7.422878 0.440099 2.202676 0.998316 26.562380 69.415582 0.686929 0.368008 -1.135342 -0.009540 0.043526 -0.114014 0.122412 -0.009537 -0.017498 -0.007004 -0.017301 0.317745 -0.067874 -0.040085 0.107960 8.503001 7.351390 1.068751 -1.170070 6.526051 -1.802886 11.631560 -0.305669 76 O 8.816058 3.835371 6.864163 -0.494419 36.855216 0.63195200E+03 0.15819854E+05 8.878594 7.902314 0.025892 2.070385 0.995071 27.463152 73.689952 0.660286 0.370558 -1.129892 0.022959 -0.012900 0.003159 0.026524 0.000851 -0.031141 0.000159 -0.045603 0.036769 -0.045682 0.016679 0.029003 9.626776 10.131219 -1.646393 -1.928954 7.731233 2.668044 11.017876 0.029933 77 O 0.789554 2.470532 5.718801 -0.533656 37.416841 0.53449258E+03 0.12827816E+05 8.928725 7.160563 0.453919 2.202016 0.997054 27.320604 71.712837 0.709432 0.359736 -1.138614 -0.007442 0.034930 0.025842 0.044082 -0.009805 -0.013056 -0.039624 0.043615 -0.048032 -0.057550 0.024250 0.033300 10.435153 17.397325 -3.889823 0.226152 6.704744 0.156604 7.203390 0.037267 78 O 1.580978 1.581653 8.472076 -0.519172 32.702389 0.54557190E+03 0.13195813E+05 8.162876 7.294366 0.236060 2.128200 0.996434 27.591514 73.334862 0.692417 0.365725 -1.130937 -0.028142 0.010591 0.015742 0.033940 -0.013518 0.002648 0.023588 0.084510 0.082741 -0.064278 0.030289 0.033989 8.816551 6.579010 0.126869 -1.694916 7.211734 0.501531 12.658909 0.045399 79 O 1.361138 6.083616 0.674803 -0.515008 41.830004 0.59076667E+03 0.14572882E+05 9.678348 7.636665 0.038202 2.072415 0.994600 27.566561 73.939695 0.670739 0.370188 -1.127761 -0.017400 0.000939 -0.018532 0.025438 -0.008804 -0.005710 -0.033168 0.087896 0.057771 -0.067455 0.031041 0.036413 11.415935 8.119771 0.302143 -1.063064 9.143847 -6.202133 16.984187 0.024442 80 O 1.692301 4.229449 8.076605 -0.405716 31.842639 0.57578077E+03 0.14040814E+05 8.067774 7.514795 0.431643 2.194879 0.998287 26.867881 70.474181 0.682909 0.367797 -1.135338 -0.014192 -0.043683 0.113896 0.122809 -0.006459 0.014321 -0.012249 0.008268 0.337642 -0.064040 -0.050674 0.114714 8.618455 7.453909 -1.088717 1.193193 6.610048 -1.831154 11.791409 0.083189 81 O 4.138608 2.869164 8.153697 -0.488594 36.783796 0.63051831E+03 0.15775874E+05 8.869988 7.895572 0.028766 2.071341 0.995145 27.429891 73.595099 0.660252 0.370767 -1.129670 0.020085 0.013779 0.000702 0.024367 -0.000906 0.030709 0.000778 -0.039145 0.028599 -0.042496 0.014827 0.027670 9.616465 10.118046 1.644938 1.929174 7.728162 2.668649 11.003185 -0.039529 82 O 5.467004 4.234003 9.299059 -0.532205 37.346997 0.53316983E+03 0.12787921E+05 8.918066 7.151331 0.455450 2.203202 0.997033 27.289016 71.602990 0.709957 0.359699 -1.138664 -0.006673 -0.033465 -0.023851 0.041633 0.009929 0.013771 -0.040739 0.043389 -0.050330 -0.058993 0.025079 0.033913 10.423375 17.381535 3.883164 -0.222973 6.695705 0.156849 7.192883 0.034622 83 O 3.096472 3.714808 3.466122 -0.521635 32.749148 0.54656190E+03 0.13225249E+05 8.168315 7.298997 0.238782 2.128385 0.996467 27.623197 73.425228 0.692506 0.365526 -1.131134 0.027594 0.010404 0.014867 0.033026 0.014338 -0.003678 0.024748 0.086606 0.084422 -0.066312 0.031518 0.034795 8.822563 6.583548 -0.127424 1.695374 7.217097 0.501295 12.667044 0.047202 84 O 3.316312 3.950461 5.680756 -0.512012 41.774316 0.58980475E+03 0.14544243E+05 9.673499 7.633376 0.030570 2.070524 0.994540 27.539657 73.871905 0.670451 0.370473 -1.127466 0.016988 0.000218 -0.018786 0.025328 0.008412 0.005565 -0.032296 0.083335 0.055059 -0.064578 0.029884 0.034694 11.409673 8.114775 -0.302747 1.063522 9.139907 -6.198134 16.974336 0.016348 85 O 2.985149 6.362604 3.070652 -0.402093 31.692156 0.57235804E+03 0.13935762E+05 8.042211 7.492453 0.432459 2.196553 0.998259 26.795402 70.216568 0.683962 0.367800 -1.135401 0.013802 -0.042423 0.114199 0.122604 0.006113 -0.015783 -0.010474 -0.005808 0.334121 -0.062847 -0.050707 0.113554 8.590168 7.432187 1.085287 -1.189914 6.589020 -1.823636 11.749299 0.048212 86 O 0.538842 5.002319 3.147744 -0.499117 37.040168 0.63583713E+03 0.15942758E+05 8.909467 7.927319 0.021722 2.068067 0.994848 27.543219 73.983077 0.659099 0.370628 -1.129751 -0.022229 0.014957 -0.003038 0.026964 -0.001197 -0.028375 -0.000054 -0.045535 0.045480 -0.043986 0.015192 0.028794 9.662529 10.171463 -1.658662 -1.945413 7.762042 2.681742 11.054080 0.060298 87 O 8.565346 6.367158 4.293106 -0.543148 37.794777 0.54059886E+03 0.13012353E+05 8.988626 7.201428 0.448015 2.197716 0.997057 27.463991 72.214371 0.707346 0.359744 -1.138513 0.006852 -0.031782 -0.023335 0.040020 -0.010376 -0.016028 -0.042451 0.042333 -0.050581 -0.061183 0.026081 0.035102 10.512828 17.541787 -3.925921 0.230526 6.748011 0.156159 7.248687 0.044851 88 O 7.773922 7.256037 1.539831 -0.523777 32.845123 0.54832473E+03 0.13279203E+05 8.185706 7.312107 0.239486 2.127911 0.996521 27.662013 73.570800 0.691661 0.365661 -1.130977 0.026711 -0.008556 -0.016549 0.032566 -0.014746 0.002244 0.024220 0.086632 0.078469 -0.065276 0.030954 0.034322 8.843065 6.597247 0.127110 -1.701513 7.226846 0.504270 12.705102 0.049710 89 O 7.993762 2.754074 9.337104 -0.520815 42.057501 0.59455453E+03 0.14690640E+05 9.710926 7.660128 0.036643 2.070279 0.994612 27.660695 74.267989 0.669800 0.370094 -1.127767 0.018040 0.001123 0.019985 0.026946 -0.009880 -0.006530 -0.035790 0.091113 0.062170 -0.071293 0.033081 0.038213 11.455671 8.145949 0.303265 -1.068745 9.175459 -6.227471 17.045606 0.039982 90 O 7.662599 4.608241 1.935302 -0.371007 30.931054 0.55479524E+03 0.13402352E+05 7.920182 7.382879 0.438672 2.202976 0.998497 26.406478 68.909906 0.688189 0.368426 -1.134999 0.010363 0.051277 -0.113915 0.125353 0.036668 0.019529 -0.028318 0.119794 0.283486 -0.122382 0.021450 0.100932 8.455593 7.305675 -1.059505 1.160632 6.492216 -1.793509 11.568888 0.267550 91 O 5.216292 5.968526 1.858210 -0.505402 37.137559 0.63782540E+03 0.16002165E+05 8.916760 7.933416 0.038225 2.071962 0.995103 27.596275 74.103341 0.659750 0.370041 -1.130406 -0.025745 -0.011180 0.004785 0.028472 0.000024 0.030629 0.000105 -0.054295 0.045521 -0.049288 0.019560 0.029728 9.671177 10.187570 1.661906 1.940586 7.764426 2.683327 11.061535 0.042539 92 O 3.887896 4.603687 0.712848 -0.540241 37.621939 0.53790810E+03 0.12929958E+05 8.957294 7.180552 0.458430 2.201536 0.997113 27.414097 72.007044 0.708889 0.359450 -1.138876 0.007866 0.035961 0.026110 0.045131 0.009813 0.013653 -0.041443 0.045050 -0.047499 -0.059731 0.025424 0.034307 10.471816 17.463514 3.906011 -0.226813 6.725507 0.157974 7.226426 0.043459 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 6.620585 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= 22797 The rms potential error without charges in kcal/mol is= 5.02788 The rms potential error with partial charges in kcal/mol is= 0.43859 The RRMSE value at monopole order= 0.08723 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.44717 The RRMSE value at monopole order with cloud penetration is= 0.08894 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.49966 The RRMSE value at dipole order= 0.09938 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.49335 The RRMSE value at dipole order with cloud penetration= 0.09812 ****************************************************** 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.