198 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.621200 0.000000 0.000000 }, { -2.843168 13.321167 0.000000 }, { 5.506283 6.565585 13.004985 }] Ni 5.856578 8.721370 3.692505 0.780839 Ni 3.249390 10.830830 2.809987 0.780394 Ni 10.427737 11.165382 9.312480 0.780847 Ni 13.034925 9.055922 10.194998 0.780672 H 3.446341 8.020741 4.823549 0.421983 H 8.270719 8.250202 1.950748 0.089419 H 10.501372 8.724501 1.850609 0.124665 H 10.411019 9.657190 5.743001 0.127215 H 8.165589 9.130928 5.753405 0.095408 H 12.019553 10.500422 1.821998 0.123421 H 0.568165 11.096684 1.620421 0.085853 H 1.400670 9.713342 5.168181 0.097948 H 12.821158 9.155303 5.516715 0.128281 H 2.692674 6.642349 7.784784 0.111113 H 16.460558 5.974813 9.993030 0.121786 H 6.719502 6.948381 10.021641 0.136078 H 6.581381 7.564906 7.775681 0.112206 H 11.418968 0.811975 0.175567 0.131921 H 6.832660 13.178428 1.395435 0.115100 H 13.311782 16.131181 12.959468 0.114736 H 15.006453 17.116295 11.681078 0.135482 H 3.067295 8.327452 1.678944 0.421117 H 2.284678 13.093428 4.551745 0.089726 H 2.282922 15.373947 4.651883 0.124347 H 6.057129 2.159142 0.759491 0.128028 H 3.167982 13.174491 0.749087 0.094757 H 6.546001 3.908209 4.680494 0.123415 H 6.676221 6.154684 4.882071 0.086234 H 5.149611 6.680143 1.334311 0.098441 H 5.063224 4.411430 0.985778 0.128583 H 7.382887 13.868291 11.722693 0.110190 H 6.699458 13.872432 9.514447 0.120673 H 6.841675 17.870324 9.485836 0.135041 H 7.473429 17.863908 11.731797 0.111779 H 7.974339 14.619722 6.326925 0.132109 H 7.404513 12.715713 5.107058 0.115634 H 3.668186 12.912998 6.548010 0.115331 H 4.277859 14.775949 7.826400 0.135174 H 12.837974 11.866011 8.181436 0.421991 H 8.013596 11.636550 11.054237 0.089419 H 5.782943 11.162251 11.154376 0.124665 H 5.873296 10.229562 7.261984 0.127213 H 8.118726 10.755824 7.251580 0.095407 H 4.264762 9.386330 11.182987 0.123422 H 15.716150 8.790068 11.384564 0.085853 H 14.883645 10.173410 7.836804 0.097950 H 3.463157 10.731449 7.488270 0.128281 H -0.029559 13.244403 5.220201 0.111113 H -0.176243 13.911939 3.011955 0.121786 H 9.564813 12.938371 2.983344 0.136079 H 9.702934 12.321846 5.229304 0.112208 H 4.865347 19.074777 12.829418 0.131919 H 9.451655 6.708324 11.609550 0.115100 H 2.972533 3.755571 0.045517 0.114737 H 1.277862 2.770457 1.323907 0.135483 H 13.217020 11.559300 11.326041 0.421122 H 13.999637 6.793324 8.453240 0.089729 H 14.001393 4.512805 8.353102 0.124349 H 10.227186 17.727610 12.245494 0.128028 H 13.116333 6.712261 12.255898 0.094760 H 9.738314 15.978543 8.324491 0.123417 H 9.608094 13.732068 8.122914 0.086236 H 11.134704 13.206609 11.670674 0.098444 H 11.221091 15.475322 12.019207 0.128584 H 8.901428 6.018461 1.282292 0.110190 H 9.584857 6.014320 3.490538 0.120672 H 9.442640 2.016428 3.519149 0.135040 H 8.810886 2.022844 1.273188 0.111780 H 8.309976 5.267030 6.678060 0.132109 H 8.879802 7.171039 7.897927 0.115635 H 12.616129 6.973754 6.456975 0.115333 H 12.006456 5.110803 5.178585 0.135177 C 8.696857 8.555637 2.719342 0.082140 C 10.041680 8.838540 2.651716 -0.196767 C 10.715425 9.298504 3.784451 0.099791 C 9.995826 9.389188 4.956200 -0.181673 C 8.633753 9.076159 4.953599 0.091047 C 12.145018 9.700175 3.688214 0.106181 C 12.609537 10.322830 2.517765 -0.192868 C 0.295360 10.669379 2.399420 0.063236 C 0.787298 9.870181 4.486720 0.103266 C 13.081419 9.515612 4.700002 -0.193374 C 4.505429 7.706053 6.142254 0.598704 C 4.611642 7.196906 7.548093 -0.084060 C 3.505698 6.709702 8.229555 -0.077297 C 17.208489 6.319664 9.559964 -0.237156 C 4.775828 6.444672 10.227120 0.289605 C 5.907958 6.893055 9.571669 -0.215602 C 5.822254 7.266584 8.221752 -0.081879 C 14.670707 19.007994 12.306617 0.276726 C 8.407143 13.220422 0.114444 -0.212423 C 7.370155 12.642159 0.860930 -0.093783 C 7.142653 11.281116 0.808910 -0.030414 C 7.943919 10.485148 -0.007803 -0.099336 C 14.471130 17.639786 12.232489 -0.221212 C 6.021206 10.649959 1.593111 0.573873 C 2.494444 13.573943 3.783150 0.082993 C 2.490408 14.948193 3.850776 -0.197074 C 5.642788 2.381952 2.718042 0.099883 C 5.881687 1.697144 1.546293 -0.183649 C 3.016692 13.620902 1.548894 0.092727 C 5.737209 3.863895 2.814279 0.106641 C 6.249179 4.448137 3.984727 -0.192574 C 6.315277 5.798705 4.103073 0.062810 C 5.431019 6.113012 2.015773 0.103866 C 5.361265 4.741158 1.802491 -0.193942 C 2.538486 9.297541 0.360238 0.597873 C 7.524679 15.860741 11.959384 -0.084590 C 7.279058 14.677470 11.277923 -0.076561 C 6.880593 14.675866 9.947513 -0.235285 C 6.754768 15.864325 9.280357 0.288267 C 6.956958 17.065102 9.935809 -0.213984 C 7.340136 17.059238 11.285726 -0.080807 C 6.197976 14.842462 7.200860 0.276494 C 7.116927 14.264266 6.388049 -0.212011 C 6.767860 13.129427 5.641562 -0.094917 C 5.484282 12.622843 5.693582 -0.030117 C 4.538590 13.240308 6.510295 -0.100630 C 4.901562 14.361693 7.274989 -0.220519 C 5.101115 11.394365 4.909382 0.575843 C 7.587458 11.331115 10.285643 0.082131 C 6.242635 11.048212 10.353269 -0.196762 C 5.568890 10.588248 9.220534 0.099791 C 6.288489 10.497564 8.048785 -0.181667 C 7.650562 10.810593 8.051386 0.091039 C 4.139297 10.186577 9.316771 0.106177 C 3.674778 9.563922 10.487220 -0.192877 C 15.988955 9.217373 10.605565 0.063228 C 15.497017 10.016571 8.518265 0.103263 C 3.202896 10.371140 8.304983 -0.193373 C 11.778886 12.180699 6.862731 0.598707 C 11.672673 12.689846 5.456892 -0.084064 C 12.778617 13.177050 4.775430 -0.077286 C -0.924174 13.567088 3.445021 -0.237152 C 11.508487 13.442080 2.777865 0.289606 C 10.376357 12.993697 3.433316 -0.215611 C 10.462061 12.620168 4.783233 -0.081893 C 1.613608 0.878758 0.698368 0.276722 C 7.877172 6.666330 12.890541 -0.212415 C 8.914160 7.244593 12.144055 -0.093778 C 9.141662 8.605636 12.196075 -0.030418 C 2.834113 2.836019 0.007803 -0.099345 C 1.813185 2.246966 0.772496 -0.221222 C 10.263109 9.236793 11.411874 0.573870 C 13.789871 6.312809 9.221835 0.082987 C 13.793907 4.938559 9.154209 -0.197074 C 10.641527 17.504800 10.286943 0.099876 C 10.402628 18.189608 11.458692 -0.183653 C 13.267623 6.265850 11.456091 0.092725 C 10.547106 16.022857 10.190706 0.106637 C 10.035136 15.438615 9.020258 -0.192577 C 9.969038 14.088047 8.901912 0.062804 C 10.853296 13.773740 10.989212 0.103864 C 10.923050 15.145594 11.202494 -0.193939 C 13.745829 10.589211 12.644747 0.597874 C 8.759636 4.026011 1.045601 -0.084590 C 9.005257 5.209282 1.727062 -0.076557 C 9.403722 5.210886 3.057472 -0.235287 C 9.529547 4.022427 3.724628 0.288261 C 9.327357 2.821650 3.069176 -0.213992 C 8.944179 2.827514 1.719259 -0.080818 C 10.086339 5.044290 5.804125 0.276489 C 9.167388 5.622486 6.616936 -0.211999 C 9.516455 6.757325 7.363423 -0.094912 C 10.800033 7.263909 7.311403 -0.030119 C 11.745725 6.646444 6.494690 -0.100647 C 11.382753 5.525059 5.729996 -0.220532 C 11.183200 8.492387 8.095603 0.575831 N 7.971600 8.696084 3.844274 -0.219999 N 1.225874 10.424338 3.356587 -0.208628 N 2.783191 12.893988 2.658219 -0.220803 N 5.881415 6.657585 3.145906 -0.210252 N 8.312715 11.190668 9.160711 -0.220017 N 15.058441 9.462414 9.648398 -0.208661 N 13.501124 6.992764 10.346766 -0.220851 N 10.402900 13.229167 9.859079 -0.210273 O 5.565190 8.153917 5.621665 -0.510921 O 3.384099 7.671259 5.562232 -0.481029 O 4.916844 6.262236 11.586141 -0.232153 O 6.093671 9.409237 1.773880 -0.554935 O 5.094119 11.403580 1.988462 -0.536457 O 2.755275 10.427436 0.880828 -0.510363 O 2.738509 8.193642 0.940260 -0.479985 O 6.546928 15.964170 7.921336 -0.232006 O 3.872599 11.206259 4.728613 -0.555669 O 6.031652 10.645007 4.514030 -0.537954 O 3.774163 8.813513 3.251246 -0.950729 O 10.719125 11.732835 7.383320 -0.510935 O 12.900216 12.215493 7.442753 -0.481024 O 11.367471 13.624516 1.418844 -0.232155 O 10.190644 10.477515 11.231105 -0.554919 O 11.190196 8.483172 11.016523 -0.536471 O 13.529040 9.459316 12.124157 -0.510371 O 13.545806 11.693110 12.064725 -0.479995 O 9.737387 3.922582 5.083649 -0.232012 O 12.411716 8.680493 8.276372 -0.555669 O 10.252663 9.241745 8.490955 -0.537916 O 12.510152 11.073239 9.753739 -0.950810 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 5.856578 8.721370 3.692505 0.780839 82.813365 0.15521793E+04 0.47035571E+05 15.847270 13.077807 0.671423 2.086478 0.993071 46.512012 123.032878 0.489173 0.413199 -1.137128 -0.073282 0.082482 -0.000189 0.110334 0.017178 0.010114 -0.019619 -0.050981 0.285431 -0.079699 -0.018950 0.098649 19.090404 17.347436 -1.465517 -1.005186 22.909743 -1.801508 17.014032 -1.743542 2 Ni 3.249390 10.830830 2.809987 0.780394 82.817214 0.15524517E+04 0.47045876E+05 15.847446 13.078674 0.670983 2.086445 0.992952 46.519080 123.054154 0.489172 0.413181 -1.137141 0.096442 -0.054586 0.000287 0.110819 0.026004 0.021110 -0.005153 0.033213 0.288512 -0.080187 -0.019390 0.099577 19.089599 23.262433 -0.205659 1.554938 16.994919 1.353413 17.011444 -1.743455 3 Ni 10.427737 11.165382 9.312480 0.780847 82.811713 0.15521383E+04 0.47034088E+05 15.847183 13.077724 0.671343 2.086458 0.993071 46.511588 123.032042 0.489169 0.413205 -1.137123 0.073281 -0.082493 0.000187 0.110342 0.017160 0.010114 -0.019621 -0.050993 0.285426 -0.079692 -0.018955 0.098648 19.090315 17.347432 -1.465498 -1.005156 22.909596 -1.801486 17.013917 -1.743502 4 Ni 13.034925 9.055922 10.194998 0.780672 82.814475 0.15523810E+04 0.47042510E+05 15.846284 13.077747 0.671301 2.086599 0.992948 46.514147 123.033634 0.489232 0.413141 -1.137185 -0.096451 0.054585 -0.000288 0.110826 0.026006 0.021118 -0.005148 0.033230 0.288466 -0.080186 -0.019379 0.099565 19.088188 23.260581 -0.205619 1.554789 16.993764 1.353306 17.010220 -1.743889 5 H 3.446341 8.020741 4.823549 0.421983 0.422932 0.24210578E+01 0.18381490E+02 1.082666 1.025212 -1.563457 2.294670 0.997352 2.488492 7.023071 0.495538 1.627996 -0.640193 -0.002190 0.003406 -0.010118 0.010899 -0.000112 0.003423 0.004125 0.005986 -0.011848 -0.007536 0.001160 0.006376 1.114421 0.954594 -0.042194 0.061886 0.981920 -0.219503 1.406748 -0.001059 6 H 8.270719 8.250202 1.950748 0.089419 1.104560 0.80250295E+01 0.79394826E+02 1.801183 1.681743 -1.179644 2.310750 0.994958 3.762144 10.815726 0.468443 1.321612 -0.698374 -0.019171 -0.015095 -0.039689 0.046590 0.006742 -0.000610 0.012693 0.010586 0.046629 -0.020283 -0.000232 0.020515 1.863663 1.804428 0.137115 0.450156 1.728611 0.213674 2.057949 -0.000134 7 H 10.501372 8.724501 1.850609 0.124665 1.076591 0.81320928E+01 0.79254109E+02 1.667123 1.618724 -0.895597 2.458316 0.999116 3.267606 8.781514 0.520130 1.208300 -0.727421 0.016409 -0.005848 -0.030454 0.035085 0.002844 -0.002933 0.009850 0.015193 0.032248 -0.017224 0.002649 0.014576 1.654616 1.692605 0.066294 -0.287871 1.418930 0.067826 1.852314 -0.000287 8 H 10.411019 9.657190 5.743001 0.127215 0.850809 0.60993236E+01 0.57335474E+02 1.613321 1.546435 -1.370385 2.239619 0.993018 3.800390 11.275364 0.443150 1.470324 -0.668226 0.016754 0.011298 0.031031 0.037031 0.004068 0.002455 0.005322 0.022855 0.015488 -0.015844 0.004287 0.011556 1.641482 1.579375 0.116648 0.258843 1.430511 0.143723 1.914560 -0.000190 9 H 8.165589 9.130928 5.753405 0.095408 0.938376 0.65357260E+01 0.61965677E+02 1.671903 1.560244 -1.174400 2.323384 0.994675 3.716472 10.762660 0.462515 1.396763 -0.682785 -0.024141 0.003058 0.038733 0.045743 0.003863 -0.004969 0.003967 0.017882 0.031137 -0.015870 0.002719 0.013150 1.738339 1.750493 -0.033980 -0.445532 1.396966 0.089584 2.067558 -0.000119 10 H 12.019553 10.500422 1.821998 0.123421 1.042275 0.79206613E+01 0.77844786E+02 1.721998 1.667317 -1.006368 2.409143 0.997403 3.504002 9.930916 0.473513 1.316153 -0.701446 -0.021395 0.010038 -0.026272 0.035337 0.001731 0.003519 -0.008986 0.014717 0.024743 -0.015414 0.002901 0.012513 1.722059 1.905944 -0.013961 0.337187 1.469267 -0.177819 1.790966 -0.000326 11 H 0.568165 11.096684 1.620421 0.085853 1.065138 0.77618706E+01 0.76744012E+02 1.806659 1.689718 -1.256996 2.269875 0.993949 3.934776 11.597322 0.449091 1.379410 -0.685628 0.009701 0.020411 -0.038614 0.044741 0.004189 0.002568 -0.010759 0.008971 0.033015 -0.016090 0.000516 0.015574 1.873165 1.774914 0.140578 -0.402422 1.657053 -0.401201 2.187529 -0.000227 12 H 1.400670 9.713342 5.168181 0.097948 0.991917 0.68401163E+01 0.65160610E+02 1.697157 1.568023 -0.984337 2.413627 0.997379 3.573562 10.151283 0.476993 1.347946 -0.693465 0.031726 -0.007585 0.032578 0.046102 0.004962 0.004964 -0.007271 0.015880 0.025097 -0.016406 0.004230 0.012176 1.767836 2.057213 -0.118599 0.501254 1.352393 -0.179472 1.893901 -0.000191 13 H 12.821158 9.155303 5.516715 0.128281 0.917579 0.64347734E+01 0.60899970E+02 1.660754 1.560076 -1.229135 2.307476 0.994663 3.653094 10.642824 0.456281 1.418371 -0.678735 -0.010245 -0.011265 0.032699 0.036070 0.000932 0.000724 -0.006422 0.017816 0.011050 -0.013256 0.006020 0.007236 1.710917 1.598118 0.181925 -0.262712 1.515979 -0.399153 2.018653 -0.000415 14 H 2.692674 6.642349 7.784784 0.111113 1.054143 0.78298454E+01 0.76428088E+02 1.703263 1.631662 -1.011397 2.399935 0.997361 3.507121 9.778801 0.492117 1.275083 -0.709826 -0.035482 -0.003288 -0.019787 0.040760 0.005535 0.010151 0.000468 0.021330 -0.000472 -0.012402 -0.005300 0.017703 1.715237 2.165611 0.122985 0.200854 1.351770 -0.049621 1.628331 0.000064 15 H 16.460558 5.974813 9.993030 0.121786 1.066959 0.79087220E+01 0.78637703E+02 1.811170 1.707686 -1.478357 2.175454 0.992911 3.934701 11.665855 0.445493 1.382742 -0.684566 -0.028494 -0.010885 0.012453 0.032946 0.005977 -0.004721 -0.003972 0.013734 0.003543 -0.010142 -0.001624 0.011767 1.872586 2.243940 0.363144 -0.389149 1.561502 -0.286216 1.812317 -0.000015 16 H 6.719502 6.948381 10.021641 0.136078 0.909599 0.63892388E+01 0.59799866E+02 1.599462 1.515532 -1.006087 2.414336 0.998205 3.404715 9.567380 0.485448 1.348070 -0.693875 0.030699 0.005013 0.013865 0.034056 0.003938 -0.001356 -0.005624 0.019278 0.001338 -0.012768 0.001938 0.010830 1.630632 2.023194 0.019409 0.325168 1.253273 -0.037699 1.615428 -0.000004 17 H 6.581381 7.564906 7.775681 0.112206 0.931803 0.65615690E+01 0.62232526E+02 1.659672 1.560541 -1.078305 2.366273 0.996414 3.677761 10.630326 0.464004 1.391792 -0.683828 0.033910 0.012772 -0.018313 0.040600 0.004862 -0.003090 -0.002590 0.023376 -0.000169 -0.012933 -0.000679 0.013612 1.719833 2.044329 0.156826 -0.393828 1.418275 -0.154461 1.696896 -0.000105 18 H 11.418968 0.811975 0.175567 0.131921 0.987717 0.73126269E+01 0.70392667E+02 1.662233 1.602632 -0.855932 2.486806 0.998973 3.361142 9.403454 0.483088 1.317121 -0.701869 0.006299 0.034939 0.004570 0.035796 0.004387 -0.008718 0.001115 -0.019310 -0.019703 -0.015719 0.001796 0.013923 1.665320 1.464683 0.109251 -0.027260 2.076849 -0.024236 1.454429 -0.000070 19 H 6.832660 13.178428 1.395435 0.115100 0.914425 0.64767905E+01 0.60866340E+02 1.606040 1.526372 -0.960204 2.425575 0.998112 3.500316 9.877459 0.483166 1.348938 -0.693303 -0.023613 0.022098 0.023924 0.040228 -0.004959 -0.010196 0.007377 -0.011295 -0.001521 -0.013465 -0.002161 0.015625 1.643057 1.641345 -0.259690 -0.295484 1.694466 0.258554 1.593360 -0.000157 20 H 13.311782 16.131181 12.959468 0.114736 1.037392 0.75384958E+01 0.72820311E+02 1.682152 1.598214 -0.968125 2.418104 0.998265 3.431247 9.487805 0.499024 1.270622 -0.711128 -0.003005 -0.041088 -0.002671 0.041284 -0.003548 -0.008113 0.005790 -0.022069 -0.035563 -0.017518 -0.001678 0.019196 1.714402 1.477409 0.185797 0.023283 2.202464 -0.056861 1.463333 -0.000108 21 H 15.006453 17.116295 11.681078 0.135482 0.997301 0.72908552E+01 0.68616143E+02 1.539767 1.497261 -0.846695 2.489553 0.999482 3.053138 7.864476 0.564431 1.153048 -0.741623 0.018904 -0.023351 -0.019900 0.036037 0.000090 -0.012051 0.004759 -0.012008 -0.020957 -0.017523 0.005563 0.011960 1.526658 1.548546 -0.196157 -0.270944 1.512960 0.157846 1.518467 -0.000054 22 H 3.067295 8.327452 1.678944 0.421117 0.418272 0.23847156E+01 0.18010053E+02 1.068753 1.012964 -1.507015 2.320297 0.997841 2.460922 6.892876 0.502626 1.613552 -0.642589 0.003866 -0.001263 0.010438 0.011203 -0.001380 -0.003314 -0.004182 -0.005663 -0.011858 -0.007552 0.001068 0.006484 1.099626 0.985788 -0.032241 0.222350 0.927715 -0.014284 1.385374 -0.001056 23 H 2.284678 13.093428 4.551745 0.089726 1.103837 0.80178305E+01 0.79304951E+02 1.800307 1.680895 -1.183155 2.309320 0.994955 3.760636 10.809738 0.468605 1.321464 -0.698402 -0.010770 -0.021920 0.039649 0.046568 0.003979 -0.012553 -0.002015 -0.015475 0.046216 -0.020372 -0.000015 0.020388 1.862775 1.675085 0.109654 -0.114914 1.856154 -0.484680 2.057085 -0.000133 24 H 2.282922 15.373947 4.651883 0.124347 1.076506 0.81305273E+01 0.79224765E+02 1.665918 1.617667 -0.888775 2.460778 0.999172 3.268285 8.778839 0.520803 1.206954 -0.727718 -0.009459 0.014862 0.030532 0.035250 -0.000593 -0.010063 0.000914 -0.016267 0.032039 -0.017120 0.002700 0.014420 1.653406 1.402975 0.004720 -0.126216 1.706568 0.266872 1.850675 -0.000288 25 H 6.057129 2.159142 0.759491 0.128028 0.848127 0.60749744E+01 0.57044893E+02 1.609617 1.543138 -1.364938 2.242536 0.993071 3.790985 11.238415 0.443749 1.469929 -0.668325 0.007517 0.018450 -0.030901 0.036767 -0.000994 -0.004674 -0.003633 -0.024144 0.015145 -0.015778 0.004124 0.011654 1.637637 1.386608 0.075759 -0.086078 1.616846 -0.281845 1.909458 -0.000190 26 H 3.167982 13.174491 0.749087 0.094757 0.939446 0.65440892E+01 0.62061173E+02 1.672768 1.560924 -1.173946 2.323471 0.994680 3.718425 10.767662 0.462583 1.396194 -0.682894 0.008024 -0.022951 -0.038889 0.045864 -0.000157 -0.004955 0.004088 -0.019614 0.031330 -0.015977 0.002714 0.013263 1.739328 1.426855 -0.103236 -0.180718 1.722138 0.417440 2.068991 -0.000119 27 H 6.546001 3.908209 4.680494 0.123415 1.042842 0.79296369E+01 0.77987900E+02 1.725963 1.670943 -1.019657 2.404308 0.997243 3.507204 9.957178 0.471662 1.320387 -0.700587 0.014086 -0.018797 0.026300 0.035262 -0.001466 0.009499 -0.001419 -0.014613 0.024770 -0.015307 0.002840 0.012467 1.726070 1.497109 -0.102353 0.245269 1.885860 -0.293849 1.795241 -0.000326 28 H 6.676221 6.154684 4.882071 0.086234 1.067489 0.77837046E+01 0.77021439E+02 1.809669 1.692314 -1.262832 2.267079 0.993852 3.941534 11.625574 0.448615 1.379770 -0.685516 0.017828 0.013924 0.038514 0.044667 0.001905 0.011145 -0.000418 -0.011602 0.033095 -0.016149 0.000502 0.015647 1.876399 1.607304 0.104572 0.309275 1.830338 0.478703 2.191556 -0.000227 29 H 5.149611 6.680143 1.334311 0.098441 0.992841 0.68498688E+01 0.65312041E+02 1.701931 1.571931 -0.996363 2.408518 0.997133 3.581460 10.196260 0.474875 1.352745 -0.692475 -0.013728 0.029300 -0.032127 0.045597 0.001308 0.008151 -0.003247 -0.018610 0.025788 -0.016513 0.004235 0.012278 1.773089 1.435005 -0.253340 0.281612 1.984149 -0.455130 1.900113 -0.000191 30 H 5.063224 4.411430 0.985778 0.128583 0.918503 0.64426974E+01 0.60994612E+02 1.661808 1.560963 -1.233717 2.305592 0.994543 3.655243 10.651305 0.456177 1.418237 -0.678741 -0.009030 -0.012527 -0.032492 0.035975 -0.002714 0.006318 0.000504 -0.016589 0.011365 -0.013001 0.005928 0.007073 1.712056 1.446037 0.149430 0.335931 1.669793 0.340614 2.020340 -0.000414 31 H 7.382887 13.868291 11.722693 0.110190 1.055272 0.78391066E+01 0.76526521E+02 1.703038 1.631492 -1.003696 2.402836 0.997432 3.508719 9.777683 0.492750 1.273311 -0.710209 0.004167 -0.035636 0.019916 0.041036 0.000744 0.001682 -0.010148 -0.024005 -0.000657 -0.012411 -0.005410 0.017821 1.714985 1.336857 -0.053880 0.090390 2.180043 -0.186063 1.628056 0.000064 32 H 6.699458 13.872432 9.514447 0.120673 1.071746 0.79499050E+01 0.79120971E+02 1.813458 1.709653 -1.479111 2.173714 0.992795 3.941202 11.676631 0.446366 1.378749 -0.685311 -0.004775 -0.030343 -0.012703 0.033240 0.002556 0.002886 0.005497 -0.017035 0.003118 -0.009880 -0.001784 0.011665 1.875045 1.444477 0.192652 0.199105 2.366107 0.441397 1.814551 -0.000015 33 H 6.841675 17.870324 9.485836 0.135041 0.910046 0.63909546E+01 0.59799525E+02 1.597781 1.514051 -1.000120 2.416818 0.998287 3.402452 9.549057 0.486662 1.345075 -0.694498 -0.001811 0.031454 -0.014167 0.034545 -0.000265 0.005213 0.002544 -0.020753 0.001738 -0.012772 0.001994 0.010778 1.628862 1.277710 -0.139206 0.104549 1.995196 -0.309632 1.613680 -0.000004 34 H 7.473429 17.863908 11.731797 0.111779 0.931637 0.65636807E+01 0.62301042E+02 1.664383 1.564601 -1.169146 2.326153 0.995261 3.687324 10.686459 0.461389 1.398592 -0.682519 0.005311 0.035860 0.018401 0.040654 -0.000401 0.001937 0.003444 -0.025754 -0.000127 -0.013174 -0.000584 0.013758 1.724939 1.384858 0.015494 0.069177 2.088122 0.419568 1.701837 -0.000104 35 H 7.974339 14.619722 6.326925 0.132109 0.989444 0.73313718E+01 0.70644019E+02 1.666693 1.606670 -0.860727 2.485247 0.998954 3.367007 9.435814 0.481411 1.320382 -0.701180 0.032884 0.013036 -0.004473 0.035655 0.008080 -0.002967 0.008366 0.014019 -0.019901 -0.015866 0.001818 0.014048 1.669850 2.011773 0.225800 0.018102 1.539867 0.031864 1.457911 -0.000070 36 H 7.404513 12.715713 5.107058 0.115634 0.912149 0.64584078E+01 0.60663583E+02 1.604978 1.525509 -0.969039 2.422362 0.997931 3.497445 9.873885 0.482579 1.351248 -0.692856 0.026388 -0.018330 -0.023830 0.040003 -0.002401 -0.009341 0.008540 0.014024 -0.001948 -0.013442 -0.002219 0.015661 1.641910 1.796721 -0.225820 -0.314018 1.536731 0.234689 1.592279 -0.000156 37 H 3.668186 12.912998 6.548010 0.115331 1.039107 0.75601994E+01 0.73145054E+02 1.690422 1.605584 -0.997007 2.406961 0.997981 3.438490 9.541964 0.495097 1.278687 -0.709396 -0.038968 -0.011223 0.002649 0.040638 0.001419 -0.007270 0.006800 0.023250 -0.035578 -0.017607 -0.001648 0.019255 1.723032 2.106890 0.320310 0.060954 1.592403 -0.010853 1.469804 -0.000108 38 H 4.277859 14.775949 7.826400 0.135174 0.999493 0.73129892E+01 0.68892390E+02 1.543919 1.501115 -0.855644 2.486254 0.999442 3.055214 7.879594 0.562685 1.155485 -0.741062 -0.026594 0.013484 0.020017 0.035913 0.002490 -0.007239 0.010832 0.011365 -0.021142 -0.017662 0.005436 0.012226 1.530763 1.599025 -0.187232 -0.211944 1.470764 0.233136 1.522500 -0.000054 39 H 12.837974 11.866011 8.181436 0.421991 0.422928 0.24210312E+01 0.18381278E+02 1.082666 1.025213 -1.563517 2.294647 0.997351 2.488498 7.023136 0.495532 1.628017 -0.640189 0.002190 -0.003409 0.010118 0.010899 -0.000113 0.003423 0.004122 0.005986 -0.011854 -0.007535 0.001159 0.006376 1.114422 0.954595 -0.042194 0.061886 0.981921 -0.219503 1.406749 -0.001058 40 H 8.013596 11.636550 11.054237 0.089419 1.104558 0.80250153E+01 0.79394638E+02 1.801181 1.681741 -1.179643 2.310750 0.994958 3.762139 10.815703 0.468443 1.321611 -0.698375 0.019170 0.015095 0.039689 0.046590 0.006743 -0.000611 0.012693 0.010585 0.046630 -0.020283 -0.000232 0.020515 1.863659 1.804425 0.137115 0.450155 1.728608 0.213673 2.057945 -0.000134 41 H 5.782943 11.162251 11.154376 0.124665 1.076593 0.81321068E+01 0.79254272E+02 1.667124 1.618725 -0.895589 2.458319 0.999116 3.267608 8.781518 0.520130 1.208298 -0.727421 -0.016410 0.005848 0.030454 0.035084 0.002845 -0.002932 0.009850 0.015193 0.032247 -0.017225 0.002649 0.014575 1.654618 1.692606 0.066294 -0.287872 1.418931 0.067826 1.852316 -0.000287 42 H 5.873296 10.229562 7.261984 0.127213 0.850814 0.60993680E+01 0.57335984E+02 1.613326 1.546440 -1.370382 2.239619 0.993018 3.800402 11.275401 0.443151 1.470322 -0.668227 -0.016754 -0.011298 -0.031030 0.037030 0.004068 0.002455 0.005322 0.022856 0.015490 -0.015844 0.004288 0.011556 1.641487 1.579380 0.116649 0.258845 1.430515 0.143724 1.914567 -0.000190 43 H 8.118726 10.755824 7.251580 0.095407 0.938378 0.65357465E+01 0.61965931E+02 1.671907 1.560248 -1.174405 2.323381 0.994675 3.716481 10.762697 0.462514 1.396765 -0.682784 0.024140 -0.003059 -0.038733 0.045743 0.003864 -0.004969 0.003967 0.017882 0.031138 -0.015870 0.002720 0.013150 1.738342 1.750497 -0.033980 -0.445532 1.396970 0.089584 2.067561 -0.000119 44 H 4.264762 9.386330 11.182987 0.123422 1.042263 0.79205509E+01 0.77843433E+02 1.721986 1.667307 -1.006356 2.409150 0.997403 3.503980 9.930838 0.473514 1.316155 -0.701445 0.021395 -0.010037 0.026272 0.035338 0.001731 0.003519 -0.008986 0.014717 0.024743 -0.015414 0.002901 0.012513 1.722047 1.905931 -0.013961 0.337184 1.469258 -0.177817 1.790953 -0.000327 45 H 15.716150 8.790068 11.384564 0.085853 1.065135 0.77618428E+01 0.76743685E+02 1.806656 1.689717 -1.256999 2.269874 0.993949 3.934773 11.597317 0.449091 1.379412 -0.685627 -0.009701 -0.020411 0.038615 0.044741 0.004190 0.002568 -0.010759 0.008969 0.033016 -0.016090 0.000515 0.015574 1.873163 1.774912 0.140578 -0.402420 1.657051 -0.401199 2.187526 -0.000226 46 H 14.883645 10.173410 7.836804 0.097950 0.991912 0.68400750E+01 0.65160118E+02 1.697152 1.568018 -0.984334 2.413629 0.997379 3.573550 10.151241 0.476994 1.347946 -0.693465 -0.031725 0.007586 -0.032578 0.046102 0.004961 0.004963 -0.007271 0.015880 0.025098 -0.016406 0.004230 0.012176 1.767830 2.057205 -0.118598 0.501251 1.352389 -0.179471 1.893895 -0.000189 47 H 3.463157 10.731449 7.488270 0.128281 0.917572 0.64347035E+01 0.60899121E+02 1.660743 1.560067 -1.229113 2.307487 0.994663 3.653068 10.642719 0.456283 1.418369 -0.678736 0.010245 0.011265 -0.032699 0.036070 0.000932 0.000724 -0.006422 0.017816 0.011050 -0.013256 0.006020 0.007236 1.710906 1.598107 0.181924 -0.262711 1.515970 -0.399150 2.018640 -0.000416 48 H -0.029559 13.244403 5.220201 0.111113 1.054156 0.78299616E+01 0.76429504E+02 1.703276 1.631673 -1.011425 2.399921 0.997361 3.507143 9.778880 0.492115 1.275081 -0.709827 0.035482 0.003288 0.019787 0.040760 0.005535 0.010151 0.000468 0.021329 -0.000471 -0.012403 -0.005300 0.017703 1.715250 2.165630 0.122986 0.200857 1.351778 -0.049622 1.628342 0.000064 49 H -0.176243 13.911939 3.011955 0.121786 1.066965 0.79087739E+01 0.78638356E+02 1.811176 1.707692 -1.478374 2.175446 0.992911 3.934715 11.665910 0.445492 1.382741 -0.684566 0.028494 0.010884 -0.012454 0.032947 0.005977 -0.004721 -0.003972 0.013734 0.003544 -0.010143 -0.001624 0.011767 1.872593 2.243948 0.363146 -0.389152 1.561507 -0.286217 1.812324 -0.000015 50 H 9.564813 12.938371 2.983344 0.136079 0.909594 0.63891964E+01 0.59799361E+02 1.599456 1.515527 -1.006083 2.414339 0.998205 3.404703 9.567333 0.485449 1.348069 -0.693875 -0.030699 -0.005014 -0.013865 0.034056 0.003939 -0.001356 -0.005624 0.019278 0.001340 -0.012768 0.001938 0.010830 1.630625 2.023185 0.019408 0.325166 1.253269 -0.037699 1.615422 -0.000004 51 H 9.702934 12.321846 5.229304 0.112208 0.931795 0.65615070E+01 0.62231796E+02 1.659664 1.560535 -1.078305 2.366275 0.996415 3.677744 10.630267 0.464005 1.391793 -0.683828 -0.033910 -0.012772 0.018313 0.040600 0.004862 -0.003090 -0.002590 0.023376 -0.000169 -0.012933 -0.000679 0.013612 1.719825 2.044317 0.156824 -0.393824 1.418270 -0.154459 1.696888 -0.000105 52 H 4.865347 19.074777 12.829418 0.131919 0.987727 0.73127236E+01 0.70393826E+02 1.662244 1.602642 -0.855935 2.486802 0.998973 3.361162 9.403523 0.483087 1.317120 -0.701869 -0.006299 -0.034939 -0.004570 0.035795 0.004387 -0.008719 0.001115 -0.019309 -0.019702 -0.015719 0.001797 0.013922 1.665331 1.464692 0.109252 -0.027260 2.076865 -0.024237 1.454437 -0.000070 53 H 9.451655 6.708324 11.609550 0.115100 0.914427 0.64768120E+01 0.60866606E+02 1.606044 1.526375 -0.960212 2.425571 0.998112 3.500324 9.877494 0.483165 1.348940 -0.693302 0.023613 -0.022098 -0.023924 0.040227 -0.004958 -0.010196 0.007377 -0.011296 -0.001521 -0.013465 -0.002160 0.015625 1.643061 1.641349 -0.259691 -0.295485 1.694470 0.258555 1.593364 -0.000157 54 H 2.972533 3.755571 0.045517 0.114737 1.037388 0.75384589E+01 0.72819879E+02 1.682148 1.598211 -0.968125 2.418106 0.998265 3.431241 9.487789 0.499024 1.270624 -0.711127 0.003005 0.041088 0.002672 0.041284 -0.003548 -0.008113 0.005790 -0.022069 -0.035562 -0.017517 -0.001679 0.019196 1.714398 1.477407 0.185796 0.023283 2.202458 -0.056861 1.463331 -0.000108 55 H 1.277862 2.770457 1.323907 0.135483 0.997294 0.72908012E+01 0.68615543E+02 1.539765 1.497258 -0.846680 2.489561 0.999482 3.053128 7.864458 0.564429 1.153054 -0.741622 -0.018904 0.023352 0.019900 0.036037 0.000090 -0.012050 0.004759 -0.012008 -0.020957 -0.017523 0.005563 0.011960 1.526655 1.548544 -0.196157 -0.270943 1.512958 0.157845 1.518464 -0.000054 56 H 13.217020 11.559300 11.326041 0.421122 0.418274 0.23847393E+01 0.18010307E+02 1.068762 1.012973 -1.507100 2.320257 0.997840 2.460954 6.893018 0.502620 1.613564 -0.642587 -0.003866 0.001261 -0.010438 0.011202 -0.001379 -0.003314 -0.004180 -0.005659 -0.011859 -0.007551 0.001070 0.006481 1.099636 0.985797 -0.032242 0.222352 0.927724 -0.014285 1.385386 -0.001055 57 H 13.999637 6.793324 8.453240 0.089729 1.103830 0.80177686E+01 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-2.269225 9.043315 0.005297 82 C 13.081419 9.515612 4.700002 -0.193374 34.798743 0.47103033E+03 0.11324842E+05 9.361805 7.311203 0.058236 1.993577 0.998373 30.155737 88.351031 0.598636 0.425559 -1.055935 0.007587 0.009402 -0.002904 0.012426 -0.006671 -0.015188 -0.005549 -0.016135 0.057794 -0.025891 0.000836 0.025055 10.882623 16.748104 2.267716 -0.317605 6.232103 -2.250862 9.667662 -0.003451 83 C 4.505429 7.706053 6.142254 0.598704 22.581682 0.25510586E+03 0.53152577E+04 7.483264 5.731477 -0.049542 2.051749 0.999269 22.139455 62.416613 0.608777 0.482885 -1.012776 -0.027919 0.028172 -0.069291 0.079840 -0.010904 0.002844 0.038339 -0.061327 -0.116697 -0.054125 -0.011341 0.065466 8.719782 8.204508 0.505178 -0.187790 5.190181 -2.742366 12.764658 0.005351 84 C 4.611642 7.196906 7.548093 -0.084060 38.344172 0.47339333E+03 0.11311961E+05 9.854939 7.220016 -0.081246 1.966926 0.999078 28.465190 81.158462 0.620733 0.412939 -1.071807 0.010156 -0.011689 0.055064 0.057200 0.012348 -0.002045 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7.971600 8.696084 3.844274 -0.219999 36.022287 0.53829611E+03 0.13131241E+05 9.145498 7.552831 -0.010022 2.021514 0.998789 28.035925 77.794466 0.631818 0.397402 -1.094616 0.149424 0.055769 -0.007172 0.159653 -0.039443 -0.006042 0.007216 -0.112565 0.189275 -0.100352 0.034540 0.065813 10.183515 13.174926 0.649100 0.308165 6.285512 1.512425 11.090109 -0.024795 170 N 1.225874 10.424338 3.356587 -0.208628 37.535548 0.53631254E+03 0.13072455E+05 9.462500 7.554635 -0.041538 2.010238 0.998782 28.019026 77.749132 0.629690 0.399062 -1.093336 -0.141924 -0.054109 0.022603 0.153561 -0.041947 0.035164 -0.000687 -0.085281 0.157913 -0.093348 0.027768 0.065580 11.040193 15.619759 1.310718 -1.151200 6.506809 -2.592983 10.994012 -0.038941 171 N 2.783191 12.893988 2.658219 -0.220803 36.060361 0.53902012E+03 0.13153831E+05 9.152998 7.558658 -0.014389 2.020060 0.998786 28.054825 77.871346 0.631456 0.397480 -1.094519 0.023723 0.157136 0.006350 0.159044 -0.012767 -0.008337 0.004104 0.134042 0.189159 -0.099820 0.034101 0.065719 10.192464 6.325401 -0.814900 -1.415012 13.153896 -0.619403 11.098096 -0.024757 172 N 5.881415 6.657585 3.145906 -0.210252 37.613271 0.53762247E+03 0.13113509E+05 9.478876 7.566426 -0.048012 2.007680 0.998790 28.053488 77.893785 0.628824 0.399333 -1.093056 -0.023210 -0.149834 -0.022106 0.153224 -0.020712 0.007575 -0.034553 0.113667 0.157256 -0.094074 0.028770 0.065304 11.061168 6.378681 -0.665885 2.299385 15.790885 1.673011 11.013938 -0.038835 173 N 8.312715 11.190668 9.160711 -0.220017 36.022743 0.53830408E+03 0.13131501E+05 9.145618 7.552919 -0.010099 2.021488 0.998789 28.036167 77.795652 0.631810 0.397405 -1.094612 -0.149422 -0.055776 0.007173 0.159654 -0.039444 -0.006042 0.007216 -0.112562 0.189275 -0.100352 0.034539 0.065813 10.183661 13.175155 0.649122 0.308179 6.285591 1.512443 11.090237 -0.024790 174 N 15.058441 9.462414 9.648398 -0.208661 37.536884 0.53633537E+03 0.13073152E+05 9.462715 7.554794 -0.041480 2.010244 0.998782 28.019646 77.751299 0.629683 0.399062 -1.093336 0.141935 0.054115 -0.022605 0.153574 -0.041954 0.035166 -0.000685 -0.085299 0.157910 -0.093359 0.027779 0.065581 11.040467 15.620215 1.310756 -1.151241 6.506951 -2.593037 10.994234 -0.038876 175 N 13.501124 6.992764 10.346766 -0.220851 36.062023 0.53905039E+03 0.13154772E+05 9.153318 7.558904 -0.014429 2.020035 0.998786 28.055654 77.874598 0.631441 0.397484 -1.094515 -0.023724 -0.157146 -0.006347 0.159053 -0.012763 -0.008335 0.004109 0.134065 0.189157 -0.099830 0.034112 0.065718 10.192844 6.325621 -0.814940 -1.415054 13.154473 -0.619432 11.098437 -0.024703 176 N 10.402900 13.229167 9.859079 -0.210273 37.613966 0.53763422E+03 0.13113885E+05 9.479037 7.566542 -0.048105 2.007647 0.998790 28.053820 77.895315 0.628814 0.399337 -1.093052 0.023207 0.149835 0.022108 0.153225 -0.020712 0.007574 -0.034555 0.113671 0.157260 -0.094077 0.028773 0.065305 11.061377 6.378785 -0.665911 2.299416 15.791252 1.673055 11.014095 -0.038843 177 O 5.565190 8.153917 5.621665 -0.510921 40.590029 0.62365398E+03 0.15574724E+05 9.523964 7.848241 0.001007 2.061854 0.994680 27.580889 74.136193 0.662212 0.370367 -1.129014 -0.008302 0.020892 -0.016565 0.027925 0.004761 -0.039111 0.013844 -0.037176 -0.119238 -0.065370 0.024354 0.041016 11.021705 10.841121 2.048866 -4.768549 8.267595 -2.554362 13.956398 -0.030847 178 O 3.384099 7.671259 5.562232 -0.481029 23.402241 0.34305880E+03 0.74595617E+04 6.577665 5.761502 0.120493 2.133988 0.997043 25.017054 65.034936 0.776296 0.362856 -1.122437 0.040010 0.001460 0.016031 0.043127 -0.021114 0.061123 0.006574 0.008199 0.033228 -0.064114 -0.003312 0.067426 6.958573 7.595767 -0.407220 1.869496 4.658051 -1.566393 8.621902 0.000411 179 O 4.916844 6.262236 11.586141 -0.232153 32.418979 0.37520363E+03 0.82477442E+04 8.208979 5.999554 0.112736 2.159471 0.996682 23.068588 58.070685 0.774526 0.359751 -1.137880 -0.115791 -0.039444 -0.049869 0.132099 0.043884 -0.064888 -0.055646 0.044530 0.285033 -0.098203 -0.047158 0.145361 10.077643 8.407394 2.204937 -3.325097 6.217043 -4.122031 15.608491 0.000484 180 O 6.093671 9.409237 1.773880 -0.554935 40.494990 0.63300837E+03 0.15888118E+05 9.482873 7.889733 0.101057 2.073919 0.996612 28.436753 76.958534 0.661754 0.368762 -1.128758 -0.042801 0.023081 0.021588 0.053204 0.005451 0.033334 -0.012715 -0.077036 0.033085 -0.060887 0.020597 0.040290 10.854641 7.542491 -0.329772 -0.059561 14.930973 -4.382145 10.090460 -0.027859 181 O 5.094119 11.403580 1.988462 -0.536457 39.549463 0.62336225E+03 0.15571187E+05 9.309498 7.824813 0.140955 2.091263 0.997195 28.099296 75.627051 0.665712 0.368331 -1.130167 0.002668 -0.048904 0.020273 0.053007 -0.023114 0.019373 0.030666 0.074111 0.051911 -0.066896 0.023890 0.043006 10.498323 14.551726 -2.989180 -3.317902 8.475969 0.707473 8.467274 -0.040996 182 O 2.755275 10.427436 0.880828 -0.510363 40.477631 0.62144416E+03 0.15502506E+05 9.498739 7.827532 0.013185 2.065989 0.994976 27.545445 73.949397 0.664091 0.369725 -1.129742 0.022001 -0.004525 0.016596 0.027928 0.012230 -0.021585 0.035454 0.029274 -0.120054 -0.065560 0.024765 0.040795 10.991754 7.522979 1.342017 1.498709 11.537459 5.182809 13.914823 -0.030976 183 O 2.738509 8.193642 0.940260 -0.479985 23.421454 0.34353706E+03 0.74727824E+04 6.587486 5.773123 0.110228 2.130675 0.997040 25.016387 65.051714 0.773959 0.363814 -1.121665 -0.006401 0.040100 -0.015123 0.043332 -0.021100 0.006643 -0.061359 0.009114 0.034113 -0.064087 -0.003895 0.067982 6.967740 4.959521 -0.975106 1.919255 7.319188 -1.506683 8.624510 0.000409 184 O 6.546928 15.964170 7.921336 -0.232006 32.434740 0.37544189E+03 0.82546547E+04 8.212864 6.002433 0.107234 2.157579 0.996593 23.072710 58.095300 0.774117 0.359868 -1.137737 -0.014345 -0.121296 0.050243 0.132071 0.030982 0.040891 0.075650 -0.077238 0.286342 -0.098720 -0.047437 0.146157 10.082234 5.414690 1.566403 3.338893 9.216521 4.113655 15.615490 0.000483 185 O 3.872599 11.206259 4.728613 -0.555669 40.524942 0.63364314E+03 0.15907701E+05 9.485821 7.892590 0.105663 2.074855 0.996608 28.451225 77.001229 0.661786 0.368660 -1.128861 0.031378 -0.036911 -0.021717 0.053091 0.020984 0.018802 -0.030519 0.066023 0.033066 -0.061349 0.021543 0.039806 10.857716 14.748068 1.206542 4.274002 7.733086 0.972905 10.091994 -0.027887 186 O 6.031652 10.645007 4.514030 -0.537954 39.623704 0.62481871E+03 0.15617347E+05 9.322372 7.835011 0.134112 2.088891 0.997193 28.126762 75.735310 0.665114 0.368431 -1.130042 -0.047052 -0.007970 -0.020544 0.051956 -0.035483 -0.025482 -0.025656 -0.049590 0.052461 -0.066388 0.022941 0.043447 10.513755 9.973867 -3.974690 -1.386246 13.088655 3.102710 8.478744 -0.040748 187 O 3.774163 8.813513 3.251246 -0.950729 59.880126 0.12945206E+04 0.38367008E+05 11.987705 10.971995 0.496539 2.077235 0.998555 36.760137 103.733113 0.592603 0.348733 -1.159186 0.010800 0.013660 -0.000387 0.017418 0.000940 0.017750 -0.013445 -0.000710 -0.140313 -0.053320 0.024385 0.028936 13.211141 13.449793 -2.672646 2.786078 12.312617 -2.260843 13.871012 -0.233338 188 O 10.719125 11.732835 7.383320 -0.510935 40.590228 0.62365766E+03 0.15574843E+05 9.524008 7.848274 0.000979 2.061845 0.994680 27.580948 74.136482 0.662209 0.370368 -1.129013 0.008303 -0.020897 0.016562 0.027927 0.004760 -0.039109 0.013841 -0.037170 -0.119238 -0.065367 0.024355 0.041012 11.021764 10.841171 2.048870 -4.768572 8.267628 -2.554377 13.956493 -0.030846 189 O 12.900216 12.215493 7.442753 -0.481024 23.402391 0.34306163E+03 0.74596378E+04 6.577683 5.761516 0.120516 2.133993 0.997043 25.017154 65.035234 0.776297 0.362855 -1.122438 -0.040013 -0.001466 -0.016035 0.043131 -0.021116 0.061122 0.006566 0.008198 0.033224 -0.064110 -0.003315 0.067425 6.958596 7.595782 -0.407221 1.869504 4.658065 -1.566405 8.621942 0.000413 190 O 11.367471 13.624516 1.418844 -0.232155 32.419026 0.37520408E+03 0.82477557E+04 8.208982 5.999554 0.112752 2.159475 0.996682 23.068612 58.070731 0.774526 0.359751 -1.137880 0.115795 0.039442 0.049869 0.132102 0.043885 -0.064889 -0.055646 0.044529 0.285033 -0.098203 -0.047159 0.145362 10.077650 8.407398 2.204940 -3.325103 6.217048 -4.122037 15.608506 0.000482 191 O 10.190644 10.477515 11.231105 -0.554919 40.494660 0.63300196E+03 0.15887908E+05 9.482796 7.889669 0.101110 2.073937 0.996612 28.436659 76.958018 0.661760 0.368760 -1.128761 0.042803 -0.023091 -0.021595 0.053213 0.005453 0.033329 -0.012720 -0.077025 0.033084 -0.060879 0.020591 0.040289 10.854553 7.542427 -0.329761 -0.059559 14.930869 -4.382108 10.090364 -0.027858 192 O 11.190196 8.483172 11.016523 -0.536471 39.550594 0.62338421E+03 0.15571864E+05 9.309644 7.824931 0.141057 2.091284 0.997195 28.099805 75.628606 0.665709 0.368330 -1.130169 -0.002674 0.048903 -0.020268 0.053004 -0.023110 0.019375 0.030664 0.074108 0.051910 -0.066892 0.023885 0.043007 10.498496 14.551967 -2.989231 -3.317970 8.476101 0.707487 8.467420 -0.040982 193 O 13.529040 9.459316 12.124157 -0.510371 40.478757 0.62146477E+03 0.15503134E+05 9.498868 7.827631 0.013324 2.066021 0.994977 27.545914 73.950696 0.664091 0.369722 -1.129745 -0.022004 0.004526 -0.016585 0.027924 0.012229 -0.021587 0.035452 0.029280 -0.120061 -0.065560 0.024761 0.040799 10.991919 7.523083 1.342032 1.498733 11.537630 5.182894 13.915045 -0.030947 194 O 13.545806 11.693110 12.064725 -0.479995 23.422069 0.34354841E+03 0.74730954E+04 6.587612 5.773225 0.110206 2.130661 0.997040 25.016743 65.053047 0.773951 0.363815 -1.121664 0.006400 -0.040109 0.015127 0.043342 -0.021099 0.006645 -0.061352 0.009120 0.034119 -0.064081 -0.003895 0.067976 6.967880 4.959614 -0.975131 1.919307 7.319330 -1.506722 8.624697 0.000418 195 O 9.737387 3.922582 5.083649 -0.232012 32.434903 0.37544357E+03 0.82547024E+04 8.212897 6.002451 0.107229 2.157577 0.996593 23.072752 58.095474 0.774115 0.359869 -1.137737 0.014342 0.121297 -0.050244 0.132073 0.030983 0.040891 0.075650 -0.077240 0.286339 -0.098721 -0.047436 0.146157 10.082283 5.414713 1.566414 3.338915 9.216563 4.113683 15.615574 0.000480 196 O 12.411716 8.680493 8.276372 -0.555669 40.525811 0.63365950E+03 0.15908193E+05 9.485889 7.892643 0.105845 2.074901 0.996609 28.451686 77.002348 0.661791 0.368655 -1.128866 -0.031389 0.036915 0.021716 0.053099 0.020983 0.018802 -0.030514 0.066007 0.033083 -0.061341 0.021540 0.039800 10.857801 14.748171 1.206565 4.274045 7.733155 0.972922 10.092077 -0.027880 197 O 10.252663 9.241745 8.490955 -0.537916 39.623139 0.62480752E+03 0.15616978E+05 9.322220 7.834887 0.134242 2.088932 0.997193 28.126641 75.734448 0.665127 0.368426 -1.130047 0.047060 0.007972 0.020545 0.051964 -0.035484 -0.025483 -0.025650 -0.049601 0.052458 -0.066390 0.022945 0.043445 10.513579 9.973700 -3.974625 -1.386238 13.088433 3.102654 8.478604 -0.040751 198 O 12.510152 11.073239 9.753739 -0.950810 59.884451 0.12946376E+04 0.38371394E+05 11.988370 10.972565 0.496423 2.077184 0.998556 36.761313 103.738142 0.592580 0.348738 -1.159181 -0.010822 -0.013691 0.000379 0.017456 0.000947 0.017738 -0.013434 -0.000636 -0.140197 -0.053277 0.024364 0.028914 13.211921 13.450626 -2.672853 2.786312 12.313309 -2.261006 13.871828 -0.233415 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -8.045333 The total net atomic charge of the unit cell is -0.000000 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 42076 The rms potential error without charges in kcal/mol is= 3.31892 The rms potential error with partial charges in kcal/mol is= 0.76931 The RRMSE value at monopole order= 0.23180 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.79252 The RRMSE value at monopole order with cloud penetration is= 0.23879 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.26879 The RRMSE value at dipole order= 0.08099 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.27017 The RRMSE value at dipole order with cloud penetration= 0.08140 ****************************************************** 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.