172 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.682400 0.000000 0.000000 }, { -0.129076 15.000645 0.000000 }, { -6.155507 -1.621139 14.295903 }] Nd 6.045094 7.587218 1.915079 1.997401 Nd 6.699043 13.119602 12.422282 1.979873 Nd 1.352723 5.792288 12.380824 1.997400 Nd 0.698774 0.259904 1.873621 1.979873 H 9.468018 6.293104 5.486768 0.120352 H 10.181567 5.218118 7.386693 0.114557 H 6.570766 3.561780 7.825577 0.110914 H 5.855327 4.656956 5.932800 0.116560 H -2.043194 4.593233 11.402412 0.143020 H 3.023568 4.012320 0.307362 0.121903 H 8.695473 1.878590 11.080754 0.123276 H 6.611755 0.063913 7.809852 0.120251 H 7.393306 1.058989 5.887053 0.110926 H -2.570374 0.958745 7.379545 0.118154 H -3.367843 -0.091592 9.273752 0.117911 H 8.073256 4.031964 2.964970 0.130450 H 3.909305 1.977618 13.805554 0.122928 H 10.926640 1.249697 2.657608 0.133869 H 3.252831 9.704654 2.268760 0.058531 H 1.069298 10.047339 2.844885 0.152622 H 0.018771 7.980720 3.462468 0.083803 H 1.118843 6.029237 3.964254 0.151331 H 3.424108 6.181739 3.492489 0.074400 H 3.695253 -0.839117 11.209418 0.099741 H 1.400505 13.538169 10.634722 0.121115 H 0.834037 11.282720 10.629004 0.098888 H 2.386145 9.746477 11.305200 0.126979 H 4.489435 10.417312 11.871318 0.086054 H 8.084893 2.955085 9.392408 0.056548 H 10.704714 1.852569 4.960678 0.086208 H -2.070201 7.086402 8.809135 0.120352 H -2.783750 8.161388 6.909210 0.114557 H 0.827051 9.817726 6.470326 0.110914 H 1.542490 8.722550 8.363103 0.116560 H 9.441011 8.786273 2.893491 0.143020 H 4.374249 9.367186 13.988541 0.121902 H -1.297656 11.500916 3.215149 0.123276 H 0.786062 13.315593 6.486051 0.120252 H 0.004511 12.320517 8.408850 0.110925 H 9.968191 12.420761 6.916358 0.118154 H 10.765660 13.471098 5.022151 0.117911 H -0.675439 9.347542 11.330933 0.130449 H 3.488512 11.401888 0.490349 0.122927 H -3.528823 12.129809 11.638295 0.133869 H 4.144986 3.674852 12.027143 0.058531 H 6.328519 3.332167 11.451018 0.152622 H 7.379046 5.398786 10.833435 0.083803 H 6.278974 7.350269 10.331649 0.151330 H 3.973709 7.197767 10.803414 0.074400 H 3.702564 14.218623 3.086485 0.099741 H 5.997312 -0.158663 3.661181 0.121115 H 6.563780 2.096786 3.666899 0.098888 H 5.011672 3.633029 2.990703 0.126979 H 2.908382 2.962194 2.424585 0.086053 H -0.687076 10.424421 4.903495 0.056548 H -3.306897 11.526937 9.335225 0.086208 C 7.062784 6.392794 4.343095 0.573759 C 7.569535 5.627361 5.523937 -0.006871 C 8.874472 5.760600 5.962821 -0.101565 C 9.303736 5.107872 7.102205 -0.127215 C 8.452900 4.294663 7.831296 0.069143 C 7.154670 4.123678 7.368108 -0.146150 C 6.726860 4.782082 6.231584 -0.096544 C 8.830033 3.652684 9.100772 0.078916 C -3.586574 3.349868 11.043585 0.223947 C -2.601699 3.956774 11.789831 -0.177792 C -2.448177 3.605244 13.143653 -0.021482 C -3.232118 2.611493 13.705482 -0.124805 C -4.171525 1.939475 12.924926 -0.010148 C -4.353269 2.316102 11.601125 -0.193356 C -1.524661 4.363298 14.038577 0.641632 C -4.976224 0.804759 13.499621 0.655371 C 7.875538 -0.860936 9.959956 0.574742 C 8.382109 -0.132276 8.746233 -0.011358 C 7.522129 0.230132 7.719788 -0.111880 C 7.987461 0.831979 6.566108 -0.135934 C 9.342597 1.097201 6.423149 0.084216 C 10.204576 0.764307 7.453884 -0.134027 C 9.722458 0.142757 8.596126 -0.106135 C 9.827741 1.681042 5.163680 0.073381 C 9.440019 2.560889 3.013576 0.219704 C 8.724957 3.604831 2.458895 -0.175350 C 8.963959 4.025366 1.157968 -0.014633 C 9.907262 3.342889 0.390278 -0.140169 C 10.614662 2.275756 0.937811 -0.007107 C 10.409425 1.919157 2.270189 -0.211014 C 8.188689 5.188503 0.610435 0.664730 C 11.495328 1.451051 0.048606 0.626595 C 2.825572 8.990112 2.683341 0.122766 C 1.513408 9.237916 2.932090 -0.172354 C 0.943149 7.975567 3.362396 -0.021295 C 1.536279 6.794906 3.641166 -0.153878 C 2.909308 6.943644 3.348100 0.129578 C 3.326097 13.263072 11.235150 0.107046 C 2.025593 12.892745 10.876323 -0.142204 C 1.685868 11.555215 10.884901 -0.023661 C 2.606757 10.650083 11.273749 -0.118970 C 3.864602 11.057870 11.619710 0.073599 C 0.335033 6.986712 9.952808 0.573759 C -0.171718 7.752145 8.771966 -0.006872 C -1.476655 7.618906 8.333082 -0.101565 C -1.905919 8.271634 7.193698 -0.127214 C -1.055083 9.084843 6.464607 0.069143 C 0.243147 9.255828 6.927795 -0.146150 C 0.670957 8.597424 8.064319 -0.096544 C -1.432216 9.726822 5.195131 0.078916 C 10.984391 10.029638 3.252318 0.223947 C 9.999516 9.422732 2.506072 -0.177792 C 9.845994 9.774262 1.152250 -0.021482 C 10.629935 10.768013 0.590421 -0.124805 C 11.569342 11.440031 1.370977 -0.010148 C 11.751086 11.063404 2.694778 -0.193356 C 8.922478 9.016208 0.257326 0.641632 C 12.374041 12.574747 0.796282 0.655371 C -0.477721 14.240442 4.335947 0.574742 C -0.984292 13.511782 5.549670 -0.011358 C -0.124312 13.149374 6.576115 -0.111880 C -0.589644 12.547527 7.729795 -0.135934 C -1.944780 12.282305 7.872754 0.084216 C -2.806759 12.615199 6.842019 -0.134027 C -2.324641 13.236749 5.699777 -0.106135 C -2.429924 11.698464 9.132223 0.073381 C -2.042202 10.818617 11.282327 0.219704 C -1.327140 9.774675 11.837008 -0.175350 C -1.566142 9.354140 13.137935 -0.014633 C -2.509445 10.036617 13.905625 -0.140169 C -3.216845 11.103750 13.358092 -0.007107 C -3.011608 11.460349 12.025714 -0.211014 C -0.790872 8.191003 13.685468 0.664730 C -4.097511 11.928455 14.247297 0.626595 C 4.572245 4.389394 11.612562 0.122766 C 5.884409 4.141590 11.363813 -0.172354 C 6.454668 5.403939 10.933507 -0.021295 C 5.861538 6.584600 10.654737 -0.153878 C 4.488509 6.435862 10.947803 0.129578 C 4.071720 0.116434 3.060753 0.107046 C 5.372224 0.486761 3.419580 -0.142204 C 5.711949 1.824291 3.411002 -0.023661 C 4.791060 2.729423 3.022154 -0.118970 C 3.533215 2.321636 2.676193 0.073599 N -3.788529 3.880353 9.725503 -0.298868 N 9.025997 2.104959 4.295919 -0.274291 N 3.592835 8.012564 2.890632 -0.337620 N 4.234136 12.357737 11.612562 -0.346495 N 11.186346 9.499153 4.570400 -0.298868 N -1.628180 11.274547 9.999984 -0.274291 N 3.804982 5.366942 11.405271 -0.337620 N 3.163681 1.021769 2.683341 -0.346495 O 5.844347 6.209610 3.974261 -0.664859 O 7.819517 7.174709 3.731231 -0.619538 O 4.408949 5.982579 0.989276 -0.602984 O -0.566515 5.044754 13.545368 -0.732330 O 7.863155 0.265031 12.756234 -0.621185 O 1.406811 2.090255 0.417440 -0.695236 O 7.274976 5.630889 1.352392 -0.646395 O 2.324274 4.015434 13.772673 -0.677504 O 8.554943 13.580255 10.713350 -0.620463 O 6.616099 -0.876294 10.161528 -0.659149 O 5.110150 -0.187366 13.107913 -0.585995 O 12.408626 0.724472 0.556111 -0.728877 O 1.553470 7.169896 10.321642 -0.664859 O -0.421700 6.204797 10.564672 -0.619538 O 2.988868 7.396927 13.306627 -0.602984 O 7.964332 8.334752 0.750535 -0.732330 O -0.465338 13.114475 1.539669 -0.621185 O 5.991006 11.289251 13.878463 -0.695237 O 0.122841 7.748617 12.943511 -0.646395 O 5.073543 9.364072 0.523230 -0.677504 O -1.157126 -0.200749 3.582553 -0.620463 O 0.781718 14.255800 4.134375 -0.659149 O 2.287667 13.566872 1.187990 -0.585995 O -5.010809 12.655034 13.739792 -0.728877 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 Nd 6.045094 7.587218 1.915079 1.997401 164.893600 0.39884411E+04 0.14587000E+06 19.794545 16.930123 2.693998 2.467000 0.999185 88.684002 220.414503 0.621434 0.269493 -1.327392 0.063279 -0.031633 -0.032691 0.077933 0.033225 0.028593 0.064344 -0.235972 -0.116600 -0.110293 -0.054361 0.164654 23.389683 26.389204 -3.425180 2.957363 20.818013 -4.240640 22.961833 0.000016 2 Nd 6.699043 13.119602 12.422282 1.979873 169.482071 0.42116524E+04 0.15614221E+06 20.226583 17.448649 2.746437 2.478249 0.999245 89.475507 223.886326 0.609447 0.271083 -1.325464 0.055380 0.026137 0.026215 0.066613 -0.054975 -0.031991 0.047999 -0.243740 -0.136647 -0.118144 -0.051785 0.169929 23.912907 25.395812 4.889134 -4.653300 21.589542 -3.717498 24.753366 0.000024 3 Nd 1.352723 5.792288 12.380824 1.997400 164.893659 0.39884429E+04 0.14587008E+06 19.794550 16.930127 2.693998 2.467000 0.999185 88.684010 220.414543 0.621434 0.269494 -1.327392 -0.063279 0.031633 0.032691 0.077933 0.033225 0.028593 0.064344 -0.235972 -0.116600 -0.110293 -0.054361 0.164654 23.389690 26.389212 -3.425181 2.957364 20.818019 -4.240641 22.961840 0.000012 4 Nd 0.698774 0.259904 1.873621 1.979873 169.482099 0.42116533E+04 0.15614225E+06 20.226585 17.448651 2.746437 2.478249 0.999245 89.475511 223.886346 0.609447 0.271083 -1.325464 -0.055380 -0.026137 -0.026215 0.066613 -0.054975 -0.031991 0.047999 -0.243739 -0.136647 -0.118144 -0.051785 0.169929 23.912910 25.395816 4.889134 -4.653301 21.589545 -3.717498 24.753370 0.000023 5 H 9.468018 6.293104 5.486768 0.120352 1.156739 0.84679382E+01 0.84026243E+02 1.797962 1.685292 -1.054797 2.385303 0.997163 3.471667 9.659863 0.490755 1.257778 -0.714504 0.025159 0.020368 -0.020679 0.038412 0.004265 -0.001914 -0.006163 0.021247 -0.001198 -0.013741 0.001285 0.012456 1.843720 1.869920 0.442368 -0.220388 1.858205 -0.348251 1.803036 -0.000005 6 H 10.181567 5.218118 7.386693 0.114557 1.231816 0.92971250E+01 0.94300538E+02 1.861554 1.755937 -1.189799 2.315711 0.995397 3.578415 10.020293 0.485557 1.243657 -0.717538 0.034232 0.006212 0.007962 0.035690 0.005433 -0.002862 -0.004560 0.015261 -0.023344 -0.010765 -0.003290 0.014055 1.889366 2.333115 0.260063 0.337941 1.615837 -0.011344 1.719146 -0.000006 7 H 6.570766 3.561780 7.825577 0.110914 1.194449 0.91026507E+01 0.91359068E+02 1.794731 1.717370 -0.995713 2.402506 0.997908 3.434053 9.402363 0.502263 1.215042 -0.725535 -0.027645 -0.022722 0.011573 0.037610 0.011182 0.003727 -0.008974 0.020316 -0.017942 -0.019236 0.001137 0.018099 1.811686 1.782188 0.241230 -0.226603 1.772681 -0.298250 1.880188 -0.000004 8 H 5.855327 4.656956 5.932800 0.116560 1.147461 0.84150457E+01 0.82665074E+02 1.737422 1.641872 -0.918961 2.443779 0.998822 3.314775 8.925721 0.519023 1.201306 -0.728926 -0.036397 -0.006468 -0.011250 0.038641 0.008936 0.000013 -0.007453 0.019175 -0.015630 -0.015360 -0.000730 0.016090 1.774297 2.172997 0.058524 0.374437 1.442687 -0.023000 1.707208 -0.000005 9 H -2.043194 4.593233 11.402412 0.143020 1.058484 0.74804580E+01 0.73383593E+02 1.813444 1.670122 -1.438904 2.216075 0.992702 3.745338 11.045674 0.446515 1.398297 -0.682354 0.020824 0.026486 -0.015012 0.036885 0.004382 -0.004143 0.000626 -0.009961 -0.002820 -0.008422 0.001207 0.007215 1.889553 1.961426 0.596700 -0.120789 2.005494 -0.259966 1.701738 -0.000003 10 H 3.023568 4.012320 0.307362 0.121903 1.020180 0.73628860E+01 0.71299360E+02 1.704221 1.606964 -1.322348 2.254911 0.994475 3.662832 10.421237 0.480920 1.315211 -0.699156 0.003305 -0.009320 0.036133 0.037461 0.000669 0.002757 -0.002760 0.004369 0.031458 -0.008090 -0.003292 0.011381 1.744729 1.440655 0.094075 0.192211 1.568971 -0.251118 2.224562 -0.000001 11 H 8.695473 1.878590 11.080754 0.123276 0.993480 0.73165909E+01 0.71462209E+02 1.740581 1.652785 -1.378183 2.228614 0.993103 3.855398 11.388271 0.447902 1.400087 -0.681348 -0.022300 -0.021522 -0.015893 0.034830 0.005678 0.004987 0.002530 0.003616 -0.006673 -0.005641 -0.004007 0.009648 1.790930 1.696815 0.241535 0.305156 1.741341 0.126241 1.934635 -0.000001 12 H 6.611755 0.063913 7.809852 0.120251 1.137867 0.84038965E+01 0.82262039E+02 1.706918 1.626582 -0.932218 2.442588 0.998688 3.253579 8.653560 0.530011 1.180600 -0.734470 -0.039248 -0.006088 0.003169 0.039843 0.001011 0.005685 -0.007074 0.024782 -0.009672 -0.015527 -0.000230 0.015757 1.717980 2.170678 0.196612 -0.109525 1.433396 -0.100908 1.549866 -0.000006 13 H 7.393306 1.058989 5.887053 0.110926 1.101158 0.78434374E+01 0.76884307E+02 1.767099 1.638268 -1.264143 2.273426 0.994781 3.706302 10.484765 0.486945 1.283202 -0.706025 -0.026910 0.007481 -0.021540 0.035271 -0.001902 0.005564 0.000397 0.027502 -0.005303 -0.013058 -0.003386 0.016443 1.843103 1.821226 -0.130814 0.499709 1.479334 -0.274476 2.228749 -0.000001 14 H -2.570374 0.958745 7.379545 0.118154 1.148815 0.88430900E+01 0.87993600E+02 1.752884 1.698578 -0.787033 2.510229 0.999589 3.279727 8.901296 0.503108 1.223483 -0.725275 0.037733 0.007190 0.001082 0.038427 0.005416 0.003464 -0.008847 0.023338 0.004985 -0.018157 0.005824 0.012333 1.746915 2.168327 0.055932 -0.102751 1.521284 -0.026845 1.551133 -0.000009 15 H -3.367843 -0.091592 9.273752 0.117911 1.109222 0.83296023E+01 0.82160964E+02 1.743747 1.670481 -0.856491 2.476377 0.999150 3.369581 9.291217 0.494282 1.256291 -0.716045 0.026456 -0.009087 0.028952 0.040258 0.002690 0.008586 -0.006803 0.025580 0.006552 -0.017492 0.000690 0.016803 1.775192 1.716731 -0.201553 0.310757 1.588989 -0.214394 2.019857 -0.000004 16 H 8.073256 4.031964 2.964970 0.130450 0.901083 0.64007088E+01 0.60689283E+02 1.660744 1.570392 -1.311019 2.272605 0.993520 3.716320 10.949775 0.447098 1.444838 -0.673467 -0.026257 0.017903 0.017393 0.036228 -0.003808 -0.008990 0.002746 0.008818 -0.006239 -0.008071 -0.004722 0.012793 1.709082 1.770637 -0.314574 -0.279149 1.664480 0.129619 1.692130 -0.000001 17 H 3.909305 1.977618 13.805554 0.122928 1.047164 0.75981492E+01 0.73718979E+02 1.701061 1.608152 -1.248545 2.292432 0.995538 3.533952 9.870727 0.494603 1.276374 -0.708613 0.007528 0.010323 -0.036258 0.038443 -0.000834 -0.006277 -0.005604 0.005653 0.029428 -0.010344 -0.003279 0.013623 1.737320 1.449852 -0.063912 -0.213903 1.639989 -0.284615 2.122120 -0.000002 18 H 10.926640 1.249697 2.657608 0.133869 1.048542 0.74771538E+01 0.73028995E+02 1.766971 1.642487 -1.431767 2.208757 0.992865 3.746685 10.871875 0.463498 1.353004 -0.690953 0.016969 -0.030565 0.012475 0.037118 -0.004634 -0.003335 -0.001520 -0.012454 0.007304 -0.010044 0.003453 0.006591 1.834529 1.778020 -0.534044 0.122204 1.958607 -0.298889 1.766961 -0.000002 19 H 3.252831 9.704654 2.268760 0.058531 1.354367 0.97466784E+01 0.99539628E+02 1.938967 1.758366 -1.121456 2.322978 0.996459 3.738255 10.335048 0.504166 1.189578 -0.729163 0.014058 0.030107 -0.023400 0.040640 -0.001487 -0.000432 -0.007630 -0.014461 -0.033785 -0.013530 -0.001644 0.015174 2.016316 1.877559 0.398644 -0.407239 2.315186 -0.550117 1.856204 -0.000003 20 H 1.069298 10.047339 2.844885 0.152622 0.948483 0.63950706E+01 0.59605109E+02 1.622459 1.501813 -0.906821 2.476565 0.999314 3.227903 8.922381 0.496879 1.322566 -0.700273 -0.014855 0.037923 -0.003791 0.040904 -0.001746 -0.005577 -0.007148 -0.012034 -0.056776 -0.021695 0.004759 0.016936 1.681189 1.707845 -0.506234 -0.049932 2.022904 -0.071700 1.312819 -0.000003 21 H 0.018771 7.980720 3.462468 0.083803 1.167209 0.86107355E+01 0.85446594E+02 1.778073 1.674629 -0.824886 2.472020 0.998722 3.515459 9.650485 0.505386 1.221317 -0.722764 -0.039065 -0.005196 0.001429 0.039435 0.003747 -0.000265 -0.007108 0.006496 -0.043974 -0.017082 0.004360 0.012722 1.823674 2.530020 -0.168749 -0.226534 1.495087 0.038451 1.445915 -0.000005 22 H 1.118843 6.029237 3.964254 0.151331 0.974257 0.66591489E+01 0.60907702E+02 1.485298 1.407843 -0.794791 2.526340 0.999787 2.858559 7.120811 0.599973 1.116146 -0.752089 -0.019434 -0.028304 0.015669 0.037740 -0.000370 -0.006136 -0.011242 0.002240 -0.049427 -0.022062 0.009038 0.013024 1.494905 1.415208 0.265424 -0.159843 1.774771 -0.203444 1.294735 -0.000008 23 H 3.424108 6.181739 3.492489 0.074400 1.293454 0.90668184E+01 0.91770358E+02 1.951602 1.749154 -1.013512 2.382691 0.996821 3.737866 10.598683 0.478218 1.265414 -0.711470 0.026119 -0.041826 0.006025 0.049678 -0.004671 -0.002915 -0.007241 -0.017258 -0.038713 -0.015840 -0.001771 0.017611 2.073318 2.234771 -0.714940 0.076316 2.418076 -0.112680 1.567108 -0.000002 24 H 3.695253 -0.839117 11.209418 0.099741 1.290421 0.91074954E+01 0.91084138E+02 1.866893 1.696685 -0.948168 2.428062 0.998149 3.399109 9.179226 0.516687 1.185317 -0.732733 0.012542 0.049470 -0.002442 0.051093 -0.000769 0.002378 -0.007422 -0.017313 -0.057814 -0.020905 0.001122 0.019783 1.953192 1.742378 0.458076 0.085886 2.605698 0.082767 1.511502 -0.000003 25 H 1.400505 13.538169 10.634722 0.121115 1.096389 0.78052452E+01 0.74447255E+02 1.617054 1.530023 -0.778194 2.512814 0.999768 3.105895 7.958497 0.570957 1.124711 -0.748984 -0.027362 0.023968 -0.008064 0.037258 -0.001644 0.007911 -0.002679 -0.003489 -0.055567 -0.020881 0.008034 0.012847 1.637354 1.810498 -0.359008 0.252570 1.718878 -0.136441 1.382687 -0.000007 26 H 0.834037 11.282720 10.629004 0.098888 1.091294 0.74033248E+01 0.71771448E+02 1.772747 1.600887 -1.259507 2.260837 0.995662 3.815504 10.852936 0.486693 1.298152 -0.701615 -0.026741 -0.014209 -0.004874 0.030672 0.002808 -0.003919 -0.000968 -0.021169 -0.028557 -0.012022 -0.003775 0.015797 1.884958 2.611974 0.340725 0.422980 1.528249 0.071885 1.514651 -0.000001 27 H 2.386145 9.746477 11.305200 0.126979 0.931397 0.63470872E+01 0.59386857E+02 1.631357 1.514891 -0.981445 2.423967 0.997849 3.452716 9.743418 0.482804 1.355874 -0.691944 -0.012627 -0.035782 0.003226 0.038081 0.000401 0.006068 -0.003201 -0.001220 -0.045128 -0.017015 0.008099 0.008917 1.687357 1.484572 0.250347 0.074113 2.263682 -0.022355 1.313818 -0.000001 28 H 4.489435 10.417312 11.871318 0.086054 1.291958 0.93362171E+01 0.94847901E+02 1.926383 1.760919 -1.026923 2.380441 0.997103 3.646156 10.236242 0.484072 1.245486 -0.716885 0.024397 -0.036091 0.015205 0.046141 -0.005885 0.003191 -0.003457 -0.013513 -0.049987 -0.017398 -0.000446 0.017844 1.996188 2.135742 -0.496450 0.345058 2.140283 -0.275690 1.712539 -0.000003 29 H 8.084893 2.955085 9.392408 0.056548 1.584026 0.13941321E+02 0.15766269E+03 2.239642 2.167897 -1.532828 2.102249 0.991093 4.617975 13.994414 0.428426 1.264168 -0.709248 -0.027289 -0.030645 0.005897 0.041456 0.009985 0.002636 -0.007986 0.006762 0.006329 -0.015343 0.004729 0.010613 2.283143 2.177915 0.253352 -0.079031 2.342518 -0.289409 2.328997 -0.000001 30 H 10.704714 1.852569 4.960678 0.086208 1.280363 0.10213321E+02 0.10558061E+03 1.885962 1.821508 -0.935102 2.419873 0.998330 3.598851 10.025367 0.486365 1.218222 -0.724505 0.030712 0.016101 -0.020436 0.040251 0.007257 -0.002363 -0.004165 0.006319 0.005810 -0.009354 -0.000094 0.009449 1.896144 2.272383 0.018410 -0.226313 1.558659 -0.115113 1.857389 -0.000007 31 H -2.070201 7.086402 8.809135 0.120352 1.156739 0.84679383E+01 0.84026243E+02 1.797961 1.685292 -1.054797 2.385303 0.997163 3.471667 9.659862 0.490755 1.257777 -0.714504 -0.025159 -0.020368 0.020679 0.038412 0.004265 -0.001914 -0.006163 0.021247 -0.001198 -0.013741 0.001285 0.012456 1.843720 1.869920 0.442368 -0.220388 1.858205 -0.348251 1.803036 -0.000005 32 H -2.783750 8.161388 6.909210 0.114557 1.231816 0.92971208E+01 0.94300488E+02 1.861554 1.755937 -1.189799 2.315711 0.995397 3.578414 10.020291 0.485556 1.243658 -0.717538 -0.034232 -0.006212 -0.007962 0.035690 0.005433 -0.002862 -0.004560 0.015261 -0.023344 -0.010765 -0.003290 0.014055 1.889366 2.333115 0.260063 0.337941 1.615837 -0.011344 1.719145 -0.000006 33 H 0.827051 9.817726 6.470326 0.110914 1.194449 0.91026504E+01 0.91359063E+02 1.794730 1.717370 -0.995713 2.402506 0.997908 3.434053 9.402362 0.502263 1.215042 -0.725536 0.027645 0.022722 -0.011573 0.037610 0.011182 0.003727 -0.008974 0.020316 -0.017942 -0.019236 0.001137 0.018099 1.811686 1.782188 0.241230 -0.226603 1.772681 -0.298250 1.880188 -0.000004 34 H 1.542490 8.722550 8.363103 0.116560 1.147461 0.84150476E+01 0.82665101E+02 1.737422 1.641873 -0.918961 2.443779 0.998822 3.314775 8.925723 0.519023 1.201306 -0.728926 0.036397 0.006468 0.011250 0.038641 0.008936 0.000013 -0.007453 0.019175 -0.015630 -0.015360 -0.000730 0.016090 1.774298 2.172998 0.058524 0.374437 1.442687 -0.023000 1.707209 -0.000005 35 H 9.441011 8.786273 2.893491 0.143020 1.058485 0.74804627E+01 0.73383645E+02 1.813444 1.670122 -1.438904 2.216075 0.992702 3.745339 11.045675 0.446515 1.398296 -0.682354 -0.020824 -0.026486 0.015012 0.036885 0.004382 -0.004143 0.000626 -0.009961 -0.002820 -0.008422 0.001207 0.007215 1.889553 1.961426 0.596700 -0.120789 2.005494 -0.259966 1.701738 -0.000003 36 H 4.374249 9.367186 13.988541 0.121902 1.020180 0.73628883E+01 0.71299394E+02 1.704222 1.606965 -1.322349 2.254911 0.994475 3.662833 10.421243 0.480920 1.315212 -0.699155 -0.003305 0.009320 -0.036133 0.037461 0.000669 0.002757 -0.002760 0.004369 0.031458 -0.008090 -0.003292 0.011381 1.744730 1.440656 0.094075 0.192211 1.568972 -0.251118 2.224564 -0.000001 37 H -1.297656 11.500916 3.215149 0.123276 0.993480 0.73165912E+01 0.71462215E+02 1.740581 1.652785 -1.378183 2.228614 0.993103 3.855398 11.388272 0.447902 1.400087 -0.681348 0.022300 0.021522 0.015893 0.034830 0.005678 0.004987 0.002530 0.003616 -0.006673 -0.005641 -0.004007 0.009648 1.790931 1.696815 0.241535 0.305156 1.741341 0.126241 1.934635 -0.000001 38 H 0.786062 13.315593 6.486051 0.120252 1.137866 0.84038841E+01 0.82261887E+02 1.706916 1.626581 -0.932217 2.442589 0.998688 3.253577 8.653553 0.530011 1.180599 -0.734470 0.039248 0.006088 -0.003169 0.039843 0.001011 0.005685 -0.007074 0.024782 -0.009672 -0.015527 -0.000230 0.015757 1.717978 2.170676 0.196612 -0.109525 1.433395 -0.100908 1.549865 -0.000006 39 H 0.004511 12.320517 8.408850 0.110925 1.101158 0.78434370E+01 0.76884304E+02 1.767100 1.638269 -1.264143 2.273426 0.994781 3.706302 10.484766 0.486945 1.283203 -0.706025 0.026910 -0.007481 0.021540 0.035271 -0.001902 0.005564 0.000397 0.027502 -0.005303 -0.013058 -0.003386 0.016443 1.843104 1.821226 -0.130814 0.499709 1.479335 -0.274477 2.228750 -0.000001 40 H 9.968191 12.420761 6.916358 0.118154 1.148814 0.88430876E+01 0.87993566E+02 1.752883 1.698577 -0.787033 2.510229 0.999589 3.279727 8.901294 0.503108 1.223483 -0.725275 -0.037733 -0.007190 -0.001082 0.038427 0.005416 0.003464 -0.008847 0.023338 0.004985 -0.018157 0.005824 0.012333 1.746914 2.168326 0.055932 -0.102750 1.521284 -0.026844 1.551132 -0.000009 41 H 10.765660 13.471098 5.022151 0.117911 1.109222 0.83296023E+01 0.82160964E+02 1.743747 1.670481 -0.856491 2.476377 0.999150 3.369581 9.291217 0.494282 1.256291 -0.716045 -0.026456 0.009087 -0.028952 0.040258 0.002690 0.008586 -0.006803 0.025580 0.006552 -0.017492 0.000690 0.016803 1.775192 1.716731 -0.201553 0.310757 1.588989 -0.214394 2.019857 -0.000004 42 H -0.675439 9.347542 11.330933 0.130449 0.901083 0.64007125E+01 0.60689322E+02 1.660744 1.570392 -1.311019 2.272605 0.993520 3.716321 10.949776 0.447098 1.444838 -0.673467 0.026257 -0.017903 -0.017393 0.036228 -0.003808 -0.008990 0.002746 0.008818 -0.006239 -0.008071 -0.004722 0.012793 1.709082 1.770637 -0.314574 -0.279149 1.664480 0.129619 1.692130 -0.000001 43 H 3.488512 11.401888 0.490349 0.122927 1.047164 0.75981531E+01 0.73719025E+02 1.701062 1.608153 -1.248546 2.292432 0.995538 3.533953 9.870729 0.494603 1.276374 -0.708613 -0.007528 -0.010323 0.036258 0.038443 -0.000834 -0.006277 -0.005604 0.005653 0.029428 -0.010344 -0.003279 0.013623 1.737321 1.449852 -0.063912 -0.213903 1.639989 -0.284615 2.122121 -0.000002 44 H -3.528823 12.129809 11.638295 0.133869 1.048542 0.74771590E+01 0.73029055E+02 1.766971 1.642488 -1.431767 2.208757 0.992865 3.746686 10.871877 0.463498 1.353003 -0.690953 -0.016969 0.030565 -0.012475 0.037118 -0.004634 -0.003335 -0.001520 -0.012454 0.007304 -0.010044 0.003453 0.006591 1.834530 1.778021 -0.534044 0.122204 1.958607 -0.298889 1.766961 -0.000002 45 H 4.144986 3.674852 12.027143 0.058531 1.354367 0.97466782E+01 0.99539630E+02 1.938968 1.758366 -1.121456 2.322978 0.996459 3.738255 10.335050 0.504166 1.189579 -0.729163 -0.014058 -0.030107 0.023400 0.040640 -0.001487 -0.000432 -0.007630 -0.014461 -0.033786 -0.013530 -0.001644 0.015174 2.016317 1.877559 0.398644 -0.407239 2.315186 -0.550117 1.856204 -0.000003 46 H 6.328519 3.332167 11.451018 0.152622 0.948483 0.63950745E+01 0.59605154E+02 1.622459 1.501813 -0.906821 2.476565 0.999314 3.227904 8.922384 0.496879 1.322566 -0.700273 0.014855 -0.037923 0.003791 0.040904 -0.001746 -0.005577 -0.007149 -0.012034 -0.056776 -0.021695 0.004759 0.016936 1.681190 1.707845 -0.506234 -0.049932 2.022904 -0.071700 1.312819 -0.000003 47 H 7.379046 5.398786 10.833435 0.083803 1.167209 0.86107367E+01 0.85446611E+02 1.778074 1.674630 -0.824886 2.472020 0.998722 3.515459 9.650486 0.505386 1.221318 -0.722764 0.039065 0.005196 -0.001429 0.039435 0.003747 -0.000265 -0.007108 0.006496 -0.043974 -0.017082 0.004360 0.012722 1.823674 2.530021 -0.168749 -0.226534 1.495087 0.038451 1.445915 -0.000004 48 H 6.278974 7.350269 10.331649 0.151330 0.974258 0.66591521E+01 0.60907737E+02 1.485299 1.407843 -0.794791 2.526340 0.999787 2.858560 7.120813 0.599973 1.116146 -0.752089 0.019434 0.028304 -0.015669 0.037740 -0.000370 -0.006136 -0.011242 0.002240 -0.049427 -0.022062 0.009038 0.013024 1.494905 1.415209 0.265424 -0.159843 1.774771 -0.203444 1.294736 -0.000008 49 H 3.973709 7.197767 10.803414 0.074400 1.293455 0.90668230E+01 0.91770423E+02 1.951603 1.749155 -1.013513 2.382691 0.996821 3.737867 10.598689 0.478218 1.265414 -0.711469 -0.026119 0.041826 -0.006025 0.049678 -0.004671 -0.002915 -0.007241 -0.017258 -0.038713 -0.015840 -0.001771 0.017611 2.073320 2.234772 -0.714941 0.076316 2.418078 -0.112680 1.567109 -0.000002 50 H 3.702564 14.218623 3.086485 0.099741 1.290421 0.91074931E+01 0.91084112E+02 1.866893 1.696685 -0.948168 2.428062 0.998149 3.399108 9.179224 0.516687 1.185317 -0.732733 -0.012542 -0.049470 0.002442 0.051093 -0.000769 0.002378 -0.007422 -0.017313 -0.057814 -0.020905 0.001122 0.019783 1.953192 1.742378 0.458076 0.085886 2.605698 0.082767 1.511502 -0.000003 51 H 5.997312 -0.158663 3.661181 0.121115 1.096388 0.78052423E+01 0.74447222E+02 1.617054 1.530023 -0.778194 2.512814 0.999768 3.105894 7.958495 0.570957 1.124711 -0.748984 0.027362 -0.023968 0.008064 0.037258 -0.001644 0.007911 -0.002679 -0.003489 -0.055567 -0.020881 0.008034 0.012847 1.637354 1.810498 -0.359008 0.252570 1.718878 -0.136441 1.382687 -0.000007 52 H 6.563780 2.096786 3.666899 0.098888 1.091294 0.74033241E+01 0.71771444E+02 1.772747 1.600887 -1.259508 2.260837 0.995662 3.815504 10.852938 0.486693 1.298153 -0.701615 0.026741 0.014209 0.004874 0.030672 0.002808 -0.003919 -0.000968 -0.021169 -0.028557 -0.012022 -0.003775 0.015797 1.884958 2.611975 0.340725 0.422980 1.528249 0.071885 1.514651 -0.000001 53 H 5.011672 3.633029 2.990703 0.126979 0.931397 0.63470901E+01 0.59386890E+02 1.631357 1.514891 -0.981446 2.423966 0.997849 3.452717 9.743421 0.482804 1.355874 -0.691944 0.012627 0.035782 -0.003226 0.038081 0.000401 0.006068 -0.003201 -0.001220 -0.045128 -0.017015 0.008099 0.008917 1.687358 1.484572 0.250347 0.074113 2.263683 -0.022355 1.313818 -0.000001 54 H 2.908382 2.962194 2.424585 0.086053 1.291959 0.93362238E+01 0.94847986E+02 1.926384 1.760920 -1.026924 2.380441 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4.343095 0.573759 25.512272 0.26743959E+03 0.56361671E+04 7.998860 5.786832 -0.132313 1.997110 0.999432 23.171601 65.615202 0.618957 0.469556 -1.020293 -0.014818 0.017958 -0.037701 0.044311 -0.010258 -0.045085 0.091485 -0.029749 -0.046431 -0.099382 -0.009475 0.108857 9.721524 9.353985 -0.012919 2.618981 7.792884 -4.286770 12.017703 -0.000004 58 C 7.569535 5.627361 5.523937 -0.006871 36.362513 0.42821462E+03 0.99696470E+04 9.586796 6.912833 0.023660 2.023393 0.999142 26.859920 75.360759 0.628646 0.418487 -1.069239 0.016781 -0.019860 0.026555 0.037165 0.004403 -0.005911 0.008025 0.004122 -0.013729 -0.013581 0.006202 0.007379 11.825813 10.608575 -0.304514 3.790232 8.987851 -5.782106 15.881012 -0.000002 59 C 8.874472 5.760600 5.962821 -0.101565 32.174779 0.41859158E+03 0.97858400E+04 8.886015 6.895532 0.070067 2.000575 0.999689 29.148443 84.616727 0.615067 0.425967 -1.054130 -0.011914 -0.018129 0.010371 0.024045 0.004455 -0.017447 0.004552 -0.009027 -0.006709 -0.021753 0.007108 0.014645 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0.360778 -1.137711 0.040572 0.055200 -0.026822 0.073570 -0.032086 0.068749 0.030385 -0.033220 0.032996 -0.094606 0.029053 0.065553 9.868441 8.780851 -2.665357 1.488009 9.078085 -3.635318 11.746388 -0.000005 158 O 6.616099 -0.876294 10.161528 -0.659149 38.043123 0.58044649E+03 0.14226981E+05 8.962111 7.426719 0.330850 2.119460 0.997372 29.456852 78.246502 0.701282 0.356339 -1.140834 0.007672 0.048361 -0.054166 0.073018 0.000380 -0.026536 0.066273 0.088217 -0.084152 -0.097677 0.027008 0.070669 10.184100 14.196834 2.052431 -3.760351 6.553439 -1.609328 9.802028 -0.000012 159 O 5.110150 -0.187366 13.107913 -0.585995 34.762030 0.55440135E+03 0.13404945E+05 8.426486 7.277215 0.345348 2.157327 0.996985 27.820013 72.888424 0.707177 0.358210 -1.141772 -0.022405 0.040141 0.013588 0.047936 0.072184 0.011558 -0.013635 -0.024693 0.143376 -0.099242 0.046658 0.052584 9.211277 7.411543 -0.449952 0.050017 7.181413 2.202161 13.040873 -0.000004 160 O 12.408626 0.724472 0.556111 -0.728877 51.741345 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3.178257 -1.404099 10.278369 -3.812637 10.230064 -0.000007 163 O 2.988868 7.396927 13.306627 -0.602984 37.894718 0.61183696E+03 0.15166589E+05 8.976374 7.696270 0.319046 2.146623 0.996150 28.281723 75.087480 0.680609 0.363041 -1.137669 0.022427 0.042933 0.022798 0.053535 -0.064251 -0.010037 -0.015466 -0.035975 0.125166 -0.089873 0.038665 0.051209 9.870935 7.854721 0.875969 0.171753 7.299975 1.662513 14.458110 -0.000003 164 O 7.964332 8.334752 0.750535 -0.732330 52.862648 0.82129213E+03 0.21998987E+05 11.315587 9.001193 -0.084015 1.960343 0.997318 31.870607 89.082000 0.618112 0.369942 -1.127935 0.092519 0.021084 -0.005584 0.095055 -0.044650 -0.008522 -0.055431 -0.023084 -0.222810 -0.100469 0.007356 0.093113 13.556574 18.032272 7.399733 -0.994968 13.450045 -1.707045 9.187406 -0.000005 165 O -0.465338 13.114475 1.539669 -0.621185 41.564807 0.66218303E+03 0.16801922E+05 9.668845 8.114749 -0.030394 2.025974 0.995846 29.052181 78.948750 0.647324 0.372909 -1.126059 -0.023537 -0.046092 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7.690508 0.259454 2.101339 0.996853 29.553711 79.203923 0.681275 0.361587 -1.136074 -0.033057 0.031563 -0.063694 0.078396 0.067703 0.001724 0.005378 0.012874 0.061929 -0.078410 0.020087 0.058323 10.652687 7.608418 -0.673011 -1.158282 10.890148 -5.340991 13.459495 -0.000005 169 O -1.157126 -0.200749 3.582553 -0.620463 37.314899 0.58183534E+03 0.14264493E+05 8.870777 7.481771 0.409325 2.161124 0.997184 28.685948 76.119915 0.692484 0.360778 -1.137711 -0.040572 -0.055200 0.026822 0.073570 -0.032086 0.068749 0.030385 -0.033220 0.032996 -0.094606 0.029053 0.065553 9.868441 8.780851 -2.665357 1.488009 9.078085 -3.635319 11.746389 -0.000005 170 O 0.781718 14.255800 4.134375 -0.659149 38.043117 0.58044638E+03 0.14226977E+05 8.962110 7.426718 0.330850 2.119460 0.997372 29.456851 78.246496 0.701282 0.356339 -1.140834 -0.007672 -0.048361 0.054166 0.073018 0.000380 -0.026536 0.066273 0.088217 -0.084152 -0.097677 0.027008 0.070669 10.184099 14.196832 2.052431 -3.760350 6.553438 -1.609328 9.802026 -0.000012 171 O 2.287667 13.566872 1.187990 -0.585995 34.762027 0.55440130E+03 0.13404943E+05 8.426485 7.277214 0.345348 2.157327 0.996985 27.820013 72.888421 0.707177 0.358210 -1.141772 0.022405 -0.040141 -0.013588 0.047936 0.072184 0.011558 -0.013635 -0.024693 0.143376 -0.099242 0.046658 0.052584 9.211275 7.411543 -0.449952 0.050017 7.181412 2.202161 13.040872 -0.000004 172 O -5.010809 12.655034 13.739792 -0.728877 51.741346 0.83421351E+03 0.22442774E+05 11.177114 9.095798 -0.133966 1.948293 0.996862 31.854983 89.366658 0.612169 0.371908 -1.125925 0.093217 -0.011698 -0.001818 0.093966 0.035195 0.002940 -0.058405 -0.008543 -0.201336 -0.095591 0.013134 0.082458 13.085979 16.497789 -6.774770 0.807484 13.301792 -1.482970 9.458355 -0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000643 The total net atomic charge of the unit cell is 0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 136164 The rms potential error without charges in kcal/mol is= 5.04973 The rms potential error with partial charges in kcal/mol is= 2.26768 The RRMSE value at monopole order= 0.44907 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.25314 The RRMSE value at monopole order with cloud penetration is= 0.44619 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.64455 The RRMSE value at dipole order= 0.12764 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.62098 The RRMSE value at dipole order with cloud penetration= 0.12297 ****************************************************** 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.