156 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.065600 0.000000 0.000000 }, { 0.000000 11.162500 0.000000 }, { 0.000000 0.000000 19.201100 }] Ni 9.695287 1.447888 10.004925 0.776375 Ni 7.565506 0.167661 7.645878 0.948692 Ni 5.403113 9.714612 0.404375 0.776369 Ni 7.532894 10.994839 17.246428 0.948733 Ni 0.370313 7.029138 18.796725 0.776351 Ni 2.500094 5.748911 1.954672 0.948724 Ni 4.662487 4.133362 9.196175 0.776392 Ni 2.532706 5.413589 11.555222 0.948717 H 6.681545 7.895236 10.118980 0.132118 H 5.771615 8.669914 11.107836 0.131782 H 7.967929 5.900498 10.917745 0.121102 H 7.822984 5.411580 12.380869 0.126624 H 9.809934 8.837351 11.536021 0.131645 H 9.195932 7.986769 10.393555 0.129531 H 6.785221 10.036204 12.953062 0.133895 H 8.326264 10.065226 13.129712 0.133527 H 6.325223 6.646153 13.972640 0.133372 H 5.525008 7.879609 13.481092 0.133477 H 9.545208 8.074953 13.936158 0.132854 H 8.781229 6.761126 14.247216 0.130807 H 7.554233 2.251476 9.293332 0.459680 H 8.340356 2.399937 8.120145 0.469486 H 8.416855 3.267264 0.518430 0.132119 H 9.326785 2.492586 1.507286 0.131791 H 7.130471 5.262003 1.317195 0.121104 H 7.275416 5.750920 2.780319 0.126644 H 5.288466 2.325149 1.935471 0.131642 H 5.902468 3.175731 0.793005 0.129525 H 8.313179 1.126296 3.352512 0.133911 H 6.772136 1.097274 3.529162 0.133528 H 8.773177 4.516348 4.372090 0.133375 H 9.573392 3.282891 3.880542 0.133485 H 5.553192 3.087548 4.335608 0.132849 H 6.317171 4.401374 4.646666 0.130802 H 7.544167 8.911024 18.893882 0.459678 H 6.758044 8.762562 17.720695 0.469482 H 3.384055 2.313986 18.682670 0.132117 H 4.293985 3.088664 17.693814 0.131784 H 2.097671 0.319248 17.883905 0.121103 H 2.242616 10.992830 16.420781 0.126623 H 0.255666 3.256101 17.265629 0.131641 H 0.869668 2.405519 18.408095 0.129526 H 3.280379 4.454954 15.848588 0.133893 H 1.739336 4.483976 15.671938 0.133525 H 3.740377 1.064902 14.829010 0.133364 H 4.540592 2.298359 15.320558 0.133473 H 0.520392 2.493703 14.865492 0.132843 H 1.284371 1.179876 14.554434 0.130797 H 2.511367 7.832726 0.307218 0.459683 H 1.725244 7.981188 1.480405 0.469490 H 1.648745 8.848514 9.082120 0.132116 H 0.738815 8.073836 8.093264 0.131783 H 2.935129 10.843253 8.283355 0.121098 H 2.790184 0.169670 6.820231 0.126627 H 4.777134 7.906399 7.665079 0.131638 H 4.163132 8.756981 8.807545 0.129526 H 1.752421 6.707546 6.248038 0.133892 H 3.293464 6.678524 6.071388 0.133522 H 1.292423 10.097598 5.228460 0.133381 H 0.492208 8.864141 5.720008 0.133494 H 4.512408 8.668798 5.264942 0.132851 H 3.748429 9.982624 4.953884 0.130806 H 2.521433 3.329774 9.907768 0.459691 H 3.307556 3.181313 11.080955 0.469488 C 7.918608 10.276197 10.443478 0.610777 C 7.761584 9.075112 11.405453 0.092196 C 6.579883 8.178764 11.019511 -0.307885 C 6.526535 6.939726 11.941164 0.091896 C 7.853181 6.175095 11.818277 -0.312409 C 9.038909 7.050235 12.227260 0.101614 C 9.081184 8.279226 11.290247 -0.295185 C 7.584430 9.529426 12.874338 -0.314533 C 7.501892 8.312714 13.794070 0.099925 C 6.342335 7.404086 13.400448 -0.311784 C 8.820485 7.519060 13.675023 -0.311324 C 5.358925 6.067935 11.457296 0.615552 C 0.315053 6.363741 12.046770 0.568323 C 7.369026 8.791585 15.251434 0.590531 C 7.179792 0.886303 0.842928 0.610772 C 7.336816 2.087388 1.804903 0.092192 C 8.518517 2.983736 1.418961 -0.307887 C 8.571865 4.222774 2.340614 0.091899 C 7.245219 4.987405 2.217727 -0.312418 C 6.059491 4.112265 2.626710 0.101617 C 6.017216 2.883274 1.689697 -0.295179 C 7.513970 1.633074 3.273788 -0.314547 C 7.596508 2.849786 4.193520 0.099932 C 8.756065 3.758414 3.799898 -0.311792 C 6.277915 3.643440 4.074473 -0.311325 C 9.739475 5.094565 1.856746 0.615555 C 4.717747 4.798759 2.446220 0.568320 C 7.729374 2.370915 5.650884 0.590535 C 2.146992 4.694948 18.358172 0.610776 C 2.304016 3.493863 17.396197 0.092193 C 3.485717 2.597514 17.782139 -0.307887 C 3.539065 1.358476 16.860486 0.091894 C 2.212419 0.593845 16.983373 -0.312410 C 1.026691 1.468985 16.574390 0.101612 C 0.984416 2.697976 17.511403 -0.295182 C 2.481170 3.948176 15.927312 -0.314533 C 2.563708 2.731464 15.007580 0.099923 C 3.723265 1.822836 15.401202 -0.311778 C 1.245115 1.937810 15.126627 -0.311318 C 4.706675 0.486685 17.344354 0.615552 C 9.750547 0.782491 16.754880 0.568318 C 2.696574 3.210335 13.550216 0.590531 C 2.885808 6.467553 8.757622 0.610774 C 2.728784 7.668638 7.795647 0.092189 C 1.547083 8.564986 8.181589 -0.307888 C 1.493735 9.804024 7.259936 0.091900 C 2.820381 10.568655 7.382823 -0.312412 C 4.006109 9.693515 6.973840 0.101617 C 4.048384 8.464524 7.910853 -0.295181 C 2.551630 7.214324 6.326762 -0.314535 C 2.469092 8.431036 5.407030 0.099929 C 1.309535 9.339664 5.800652 -0.311795 C 3.787685 9.224690 5.526077 -0.311329 C 0.326125 10.675815 7.743804 0.615558 C 5.347853 10.380009 7.154330 0.568322 C 2.336226 7.952165 3.949666 0.590533 O 8.407796 0.174135 10.938291 -0.549522 O 7.617646 10.089784 9.246866 -0.516637 O 4.333241 6.004309 12.144120 -0.481929 O 5.534067 5.523205 10.328464 -0.570139 O 0.422755 5.311117 11.351690 -0.551499 O 1.355836 6.888379 12.534286 -0.483778 O 6.917080 7.952165 16.113371 -0.623069 O 7.719309 9.927928 15.526585 -0.504785 O 8.118913 1.884230 8.694066 -0.861306 O 6.690604 10.988365 1.337741 -0.549513 O 7.480754 1.072716 18.847416 -0.516635 O 0.699559 5.158191 2.543570 -0.481927 O 9.564333 5.639295 0.727914 -0.570151 O 4.610045 5.851383 1.751140 -0.551502 O 3.676964 4.274121 2.933736 -0.483799 O 8.181320 3.210335 6.512821 -0.623089 O 7.379091 1.234573 5.926035 -0.504789 O 6.979487 9.278270 18.294616 -0.861286 O 1.657804 5.755385 17.863359 -0.549535 O 2.447954 4.508534 0.353684 -0.516626 O 5.732359 0.423059 16.657530 -0.481933 O 4.531533 11.104455 18.473186 -0.570133 O 9.642845 10.892367 17.449960 -0.551517 O 8.709764 1.307129 16.267364 -0.483792 O 3.148520 2.370915 12.688279 -0.623072 O 2.346291 4.346678 13.275065 -0.504780 O 1.946687 7.465480 0.906484 -0.861305 O 3.374996 5.407115 8.262809 -0.549509 O 2.584846 6.653966 9.954234 -0.516627 O 9.366041 10.739441 7.056980 -0.481946 O 0.501267 0.058045 8.872636 -0.570134 O 5.455555 0.270132 7.849410 -0.551506 O 6.388636 9.855371 6.666814 -0.483768 O 1.884280 8.791585 3.087729 -0.623082 O 2.686509 6.815823 3.674515 -0.504777 O 3.086113 3.697020 10.507034 -0.861312 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 9.695287 1.447888 10.004925 0.776375 88.912524 0.21357490E+04 0.69310698E+05 15.222293 14.232818 0.387297 1.999701 0.999634 44.983279 118.693844 0.530632 0.355683 -1.193906 0.038600 0.009648 0.078101 0.087651 -0.032965 -0.015452 0.028635 0.057292 0.092627 -0.063542 0.006222 0.057320 15.951958 14.982900 1.556214 0.516669 18.118710 2.501709 14.754264 1.409357 2 Ni 7.565506 0.167661 7.645878 0.948692 100.355898 0.18989448E+04 0.59550634E+05 16.326440 13.189005 0.542111 2.097913 0.992960 42.151273 107.605922 0.568577 0.343513 -1.210226 0.001811 -0.011603 -0.015680 0.019590 0.023607 0.002825 0.023645 -0.041521 0.008041 -0.034535 -0.008544 0.043079 19.919924 23.795814 1.605565 2.932004 16.538415 -5.926656 19.425544 1.507463 3 Ni 5.403113 9.714612 0.404375 0.776369 88.923166 0.21360602E+04 0.69322882E+05 15.222698 14.233137 0.387522 1.999725 0.999635 44.988768 118.707642 0.530669 0.355647 -1.193943 -0.038486 -0.009624 0.077989 0.087499 -0.032852 0.015571 -0.028704 0.057099 0.092520 -0.063397 0.006014 0.057383 15.952423 14.983292 1.556266 -0.516588 18.119314 -2.501823 14.754661 1.409691 4 Ni 7.532894 10.994839 17.246428 0.948733 100.354094 0.18989126E+04 0.59549152E+05 16.325941 13.188643 0.542183 2.097944 0.992960 42.150810 107.603012 0.568603 0.343500 -1.210242 -0.001813 0.011604 -0.015680 0.019591 0.023623 -0.002831 -0.023681 -0.041552 0.008059 -0.034564 -0.008561 0.043125 19.919272 23.795061 1.605549 -2.931950 16.537847 5.926404 19.424909 1.507974 5 Ni 0.370313 7.029138 18.796725 0.776351 88.917785 0.21358998E+04 0.69316590E+05 15.222487 14.232958 0.387384 1.999708 0.999634 44.985990 118.700594 0.530651 0.355665 -1.193925 -0.038528 0.009720 -0.077973 0.087514 0.032756 -0.015742 -0.028696 0.057113 0.092496 -0.063309 0.005834 0.057475 15.952190 14.983097 -1.556259 0.516589 18.119038 -2.501753 14.754433 1.409467 6 Ni 2.500094 5.748911 1.954672 0.948724 100.354993 0.18989303E+04 0.59549896E+05 16.326110 13.188767 0.542171 2.097937 0.992960 42.151080 107.604156 0.568596 0.343503 -1.210238 -0.001811 -0.011605 0.015680 0.019591 -0.023620 0.002828 -0.023683 -0.041553 0.008062 -0.034564 -0.008561 0.043125 19.919492 23.795326 -1.605557 2.931981 16.538035 5.926479 19.425114 1.507326 7 Ni 4.662487 4.133362 9.196175 0.776392 88.920293 0.21359696E+04 0.69319204E+05 15.222400 14.232858 0.387558 1.999744 0.999635 44.987888 118.704676 0.530673 0.355648 -1.193943 0.038453 -0.009640 -0.078034 0.087527 0.032941 0.015586 0.028820 0.057045 0.092598 -0.063489 0.005985 0.057504 15.952109 14.983005 -1.556190 -0.516589 18.118915 2.501804 14.754407 1.409629 8 Ni 2.532706 5.413589 11.555222 0.948717 100.356429 0.18989644E+04 0.59551187E+05 16.326185 13.188828 0.542199 2.097942 0.992960 42.151533 107.605245 0.568598 0.343500 -1.210242 0.001814 0.011605 0.015681 0.019593 -0.023634 -0.002837 0.023709 -0.041581 0.008045 -0.034582 -0.008582 0.043165 19.919577 23.795463 -1.605608 -2.932017 16.538085 -5.926465 19.425182 1.507551 9 H 6.681545 7.895236 10.118980 0.132118 1.046610 0.84698548E+01 0.84688235E+02 1.737221 1.729792 -1.042077 2.392772 0.996325 3.547840 10.157413 0.462398 1.324777 -0.699978 0.008410 -0.009767 -0.024807 0.027955 -0.002727 -0.002393 0.005718 0.003454 0.020182 -0.007877 -0.002082 0.009959 1.733168 1.546574 0.053290 0.059386 1.540440 0.087070 2.112489 0.000026 10 H 5.771615 8.669914 11.107836 0.131782 0.987710 0.77422451E+01 0.74876633E+02 1.610711 1.606556 -0.686779 2.558711 0.999743 3.248337 8.827615 0.506606 1.250133 -0.717954 -0.019178 0.013635 0.007346 0.024651 -0.005018 -0.003355 0.000545 0.002561 -0.017629 -0.007019 -0.001717 0.008736 1.605630 1.901866 -0.232581 0.059743 1.491802 -0.019109 1.423222 -0.000040 11 H 7.967929 5.900498 10.917745 0.121102 1.173327 0.97136583E+01 0.10004971E+03 1.833099 1.817481 -1.250120 2.282975 0.993779 3.713570 10.630426 0.466321 1.275229 -0.709927 0.004290 0.001599 -0.025789 0.026192 0.000242 -0.003923 -0.001221 -0.002080 0.034656 -0.007619 -0.004826 0.012445 1.827064 1.717700 -0.026098 -0.044506 1.647734 0.248909 2.115759 0.000224 12 H 7.822984 5.411580 12.380869 0.126624 1.066719 0.84483725E+01 0.83478904E+02 1.695883 1.678944 -0.737360 2.533120 0.999339 3.320463 9.110575 0.495418 1.251211 -0.718051 -0.000229 -0.015355 0.020281 0.025439 0.002305 0.000150 -0.008774 -0.001928 0.002495 -0.008521 -0.001153 0.009675 1.692349 1.502645 0.001904 0.005060 1.937525 -0.321789 1.636878 0.000043 13 H 9.809934 8.837351 11.536021 0.131645 1.073215 0.87725366E+01 0.88136405E+02 1.747246 1.746630 -0.943503 2.440558 0.997588 3.461995 9.807050 0.467485 1.304091 -0.705541 0.018597 0.015267 0.012252 0.027001 0.006754 0.000937 0.003801 0.001482 -0.002693 -0.007214 -0.001194 0.008409 1.736742 1.953199 0.260891 0.052268 1.714270 0.027366 1.542756 0.000078 14 H 9.195932 7.986769 10.393555 0.129531 0.942327 0.73416844E+01 0.70641339E+02 1.603985 1.597832 -0.760420 2.525252 0.999134 3.372380 9.388841 0.488141 1.304061 -0.704627 -0.001234 -0.011311 -0.023774 0.026357 0.000150 0.000803 0.004253 -0.001877 0.014658 -0.003778 -0.003292 0.007069 1.603782 1.467831 -0.049128 -0.193409 1.392070 0.082340 1.951446 -0.000105 15 H 6.785221 10.036204 12.953062 0.133895 0.964561 0.74483052E+01 0.71420576E+02 1.591326 1.580296 -0.720429 2.548007 0.999547 3.230013 8.772566 0.508030 1.257334 -0.716117 -0.022068 0.011745 0.004482 0.025397 -0.004864 -0.002111 0.000469 0.005270 -0.007869 -0.004521 -0.002751 0.007271 1.587003 1.756027 -0.301499 -0.076185 1.560814 0.072226 1.444170 -0.000060 16 H 8.326264 10.065226 13.129712 0.133527 1.018292 0.80189091E+01 0.78829523E+02 1.676570 1.658351 -1.108424 2.359804 0.996040 3.508352 9.852661 0.484466 1.286082 -0.707516 0.022502 0.012141 0.009055 0.027124 0.004045 0.004603 0.004308 0.007441 -0.023457 -0.010141 -0.001148 0.011290 1.679177 1.731888 0.295373 0.129573 1.668835 0.138074 1.636807 0.000073 17 H 6.325223 6.646153 13.972640 0.133372 1.115058 0.89087447E+01 0.89270710E+02 1.741158 1.717285 -1.050107 2.388486 0.996353 3.447205 9.548383 0.492395 1.241366 -0.718927 0.001715 -0.021223 0.014391 0.025699 0.000585 -0.002005 -0.005825 -0.011949 -0.024025 -0.010112 -0.001682 0.011794 1.742297 1.514142 0.104862 -0.018116 1.908825 -0.321325 1.803926 -0.000046 18 H 5.525008 7.879609 13.481092 0.133477 1.033229 0.81216091E+01 0.79393617E+02 1.651575 1.638788 -0.814859 2.502707 0.998882 3.278092 8.920831 0.505275 1.240037 -0.720289 -0.021992 0.014433 0.002064 0.026386 -0.007839 -0.002537 0.001216 0.004054 -0.013444 -0.006147 -0.004685 0.010832 1.644684 1.953655 -0.205266 -0.040465 1.529824 0.069445 1.450572 -0.000121 19 H 9.545208 8.074953 13.936158 0.132854 1.054093 0.84178192E+01 0.83476888E+02 1.704391 1.692490 -0.938992 2.440043 0.997726 3.414682 9.525093 0.484011 1.276097 -0.711313 0.017989 0.018864 0.002861 0.026223 0.005806 0.004065 0.002103 -0.007225 -0.004533 -0.007389 -0.001641 0.009030 1.698019 1.861407 0.222434 0.149051 1.660450 0.159082 1.572200 0.000383 20 H 8.781229 6.761126 14.247216 0.130807 1.051656 0.82797699E+01 0.81662290E+02 1.697395 1.675164 -0.786896 2.509914 0.999224 3.358249 9.302393 0.488624 1.270948 -0.712964 -0.004426 -0.020902 0.010837 0.023957 -0.000549 0.001376 -0.003527 -0.010307 -0.017140 -0.006888 -0.002042 0.008930 1.701276 1.461971 -0.064746 0.011973 1.870202 -0.356137 1.771655 -0.000118 21 H 7.554233 2.251476 9.293332 0.459680 0.426822 0.26538696E+01 0.20723693E+02 1.149796 1.130245 -1.337911 2.484204 0.999454 2.189038 6.372034 0.434532 1.805082 -0.620664 -0.020583 0.004563 0.019358 0.028622 0.000154 -0.013492 0.000555 -0.005182 0.005388 -0.014608 0.001697 0.012911 1.156003 1.132070 -0.100052 -0.178695 1.100191 0.092394 1.235748 0.001844 22 H 8.340356 2.399937 8.120145 0.469486 0.348121 0.19821854E+01 0.14449222E+02 0.998242 0.968083 -1.434198 2.404653 0.999282 2.262333 6.449198 0.473907 1.773015 -0.620878 0.007771 0.001391 -0.003753 0.008741 -0.001932 -0.005967 0.009032 -0.001256 -0.027321 -0.014632 0.002527 0.012105 1.014829 0.873521 0.029344 -0.060609 0.975478 -0.166664 1.195487 0.000228 23 H 8.416855 3.267264 0.518430 0.132119 1.046608 0.84698367E+01 0.84688028E+02 1.737221 1.729792 -1.042086 2.392769 0.996325 3.547834 10.157402 0.462397 1.324780 -0.699978 -0.008410 0.009768 -0.024807 0.027956 -0.002727 0.002393 -0.005718 0.003455 0.020184 -0.007878 -0.002082 0.009960 1.733167 1.546574 0.053290 -0.059386 1.540439 -0.087070 2.112489 0.000042 24 H 9.326785 2.492586 1.507286 0.131791 0.987713 0.77422719E+01 0.74876935E+02 1.610709 1.606555 -0.686777 2.558711 0.999743 3.248344 8.827628 0.506609 1.250126 -0.717955 0.019177 -0.013634 0.007346 0.024650 -0.005018 0.003355 -0.000545 0.002562 -0.017629 -0.007019 -0.001717 0.008737 1.605628 1.901864 -0.232579 -0.059743 1.491800 0.019109 1.423221 0.000020 25 H 7.130471 5.262003 1.317195 0.121104 1.173302 0.97133881E+01 0.10004621E+03 1.833073 1.817456 -1.250105 2.282986 0.993779 3.713517 10.630228 0.466324 1.275230 -0.709927 -0.004291 -0.001599 -0.025789 0.026193 0.000242 0.003924 0.001220 -0.002079 0.034655 -0.007619 -0.004826 0.012445 1.827038 1.717676 -0.026098 0.044505 1.647714 -0.248904 2.115724 0.000263 26 H 7.275416 5.750920 2.780319 0.126644 1.066696 0.84481195E+01 0.83475620E+02 1.695839 1.678902 -0.737331 2.533132 0.999339 3.320420 9.110358 0.495432 1.251187 -0.718056 0.000229 0.015354 0.020280 0.025437 0.002305 -0.000150 0.008775 -0.001929 0.002494 -0.008522 -0.001154 0.009676 1.692305 1.502609 0.001904 -0.005060 1.937470 0.321774 1.636836 0.000125 27 H 5.288466 2.325149 1.935471 0.131642 1.073215 0.87725331E+01 0.88136356E+02 1.747245 1.746630 -0.943497 2.440561 0.997588 3.461997 9.807053 0.467485 1.304091 -0.705541 -0.018597 -0.015267 0.012251 0.027000 0.006753 -0.000937 -0.003800 0.001482 -0.002692 -0.007214 -0.001194 0.008408 1.736741 1.953199 0.260892 -0.052268 1.714270 -0.027366 1.542756 0.000128 28 H 5.902468 3.175731 0.793005 0.129525 0.942320 0.73416139E+01 0.70640475E+02 1.603978 1.597825 -0.760413 2.525257 0.999134 3.372361 9.388769 0.488141 1.304062 -0.704627 0.001234 0.011311 -0.023775 0.026358 0.000150 -0.000803 -0.004253 -0.001877 0.014659 -0.003778 -0.003292 0.007070 1.603775 1.467825 -0.049128 0.193408 1.392064 -0.082341 1.951438 -0.000081 29 H 8.313179 1.126296 3.352512 0.133911 0.964565 0.74483438E+01 0.71420980E+02 1.591319 1.580290 -0.720426 2.548005 0.999547 3.230026 8.772580 0.508036 1.257318 -0.716120 0.022066 -0.011743 0.004482 0.025395 -0.004863 0.002111 -0.000469 0.005269 -0.007868 -0.004520 -0.002750 0.007270 1.586997 1.756018 -0.301495 0.076184 1.560807 -0.072225 1.444165 0.000012 30 H 6.772136 1.097274 3.529162 0.133528 1.018295 0.80189567E+01 0.78830202E+02 1.676580 1.658361 -1.108447 2.359793 0.996040 3.508379 9.852788 0.484462 1.286091 -0.707514 -0.022502 -0.012140 0.009056 0.027124 0.004045 -0.004603 -0.004308 0.007442 -0.023456 -0.010141 -0.001148 0.011290 1.679187 1.731897 0.295374 -0.129573 1.668846 -0.138074 1.636819 0.000121 31 H 8.773177 4.516348 4.372090 0.133375 1.115063 0.89087934E+01 0.89271306E+02 1.741161 1.717288 -1.050113 2.388483 0.996353 3.447214 9.548409 0.492396 1.241362 -0.718928 -0.001715 0.021222 0.014391 0.025699 0.000585 0.002005 0.005824 -0.011948 -0.024025 -0.010112 -0.001682 0.011793 1.742300 1.514145 0.104863 0.018117 1.908827 0.321325 1.803928 0.000006 32 H 9.573392 3.282891 3.880542 0.133485 1.033220 0.81215117E+01 0.79392365E+02 1.651558 1.638772 -0.814847 2.502712 0.998882 3.278076 8.920748 0.505281 1.240027 -0.720291 0.021992 -0.014432 0.002064 0.026385 -0.007838 0.002537 -0.001216 0.004055 -0.013444 -0.006146 -0.004685 0.010832 1.644666 1.953632 -0.205262 0.040464 1.529808 -0.069444 1.450559 -0.000029 33 H 5.553192 3.087548 4.335608 0.132849 1.054098 0.84178755E+01 0.83477639E+02 1.704402 1.692500 -0.939001 2.440039 0.997726 3.414695 9.525160 0.484008 1.276105 -0.711311 -0.017989 -0.018864 0.002861 0.026224 0.005806 -0.004065 -0.002103 -0.007224 -0.004534 -0.007389 -0.001642 0.009030 1.698030 1.861420 0.222436 -0.149051 1.660460 -0.159083 1.572209 0.000427 34 H 6.317171 4.401374 4.646666 0.130802 1.051674 0.82799481E+01 0.81664512E+02 1.697416 1.675184 -0.786913 2.509904 0.999224 3.358283 9.302523 0.488620 1.270951 -0.712963 0.004425 0.020902 0.010837 0.023956 -0.000549 -0.001376 0.003528 -0.010307 -0.017142 -0.006888 -0.002041 0.008930 1.701297 1.461987 -0.064748 -0.011973 1.870228 0.356145 1.771677 -0.000070 35 H 7.544167 8.911024 18.893882 0.459678 0.426788 0.26535974E+01 0.20721014E+02 1.149738 1.130189 -1.337860 2.484238 0.999455 2.188929 6.371611 0.434542 1.805087 -0.620664 0.020585 -0.004564 0.019360 0.028625 0.000152 0.013496 -0.000556 -0.005179 0.005381 -0.014611 0.001696 0.012915 1.155943 1.132013 -0.100042 0.178681 1.100135 -0.092385 1.235682 0.001857 36 H 6.758044 8.762562 17.720695 0.469482 0.348126 0.19822192E+01 0.14449526E+02 0.998250 0.968091 -1.434194 2.404653 0.999282 2.262347 6.449244 0.473906 1.773011 -0.620878 -0.007772 -0.001391 -0.003752 0.008742 -0.001933 0.005967 -0.009032 -0.001257 -0.027320 -0.014632 0.002527 0.012105 1.014837 0.873527 0.029345 0.060608 0.975487 0.166667 1.195496 0.000226 37 H 3.384055 2.313986 18.682670 0.132117 1.046619 0.84699471E+01 0.84689347E+02 1.737226 1.729797 -1.042089 2.392765 0.996325 3.547856 10.157454 0.462399 1.324771 -0.699979 -0.008410 -0.009768 0.024806 0.027955 0.002727 -0.002393 -0.005718 0.003455 0.020183 -0.007878 -0.002082 0.009959 1.733173 1.546579 -0.053290 0.059387 1.540444 -0.087071 2.112496 0.000050 38 H 4.293985 3.088664 17.693814 0.131784 0.987708 0.77422217E+01 0.74876338E+02 1.610707 1.606552 -0.686776 2.558712 0.999743 3.248334 8.827598 0.506608 1.250131 -0.717954 0.019178 0.013634 -0.007347 0.024651 0.005018 -0.003355 -0.000545 0.002562 -0.017630 -0.007019 -0.001717 0.008737 1.605626 1.901860 0.232579 0.059742 1.491798 0.019109 1.423219 0.000002 39 H 2.097671 0.319248 17.883905 0.121103 1.173320 0.97135762E+01 0.10004861E+03 1.833088 1.817470 -1.250097 2.282985 0.993779 3.713554 10.630352 0.466324 1.275225 -0.709928 -0.004291 0.001599 0.025788 0.026191 -0.000242 -0.003923 0.001221 -0.002079 0.034653 -0.007618 -0.004826 0.012444 1.827053 1.717690 0.026098 -0.044505 1.647725 -0.248906 2.115745 0.000254 40 H 2.242616 10.992830 16.420781 0.126623 1.066713 0.84483119E+01 0.83478172E+02 1.695879 1.678940 -0.737349 2.533126 0.999339 3.320454 9.110549 0.495418 1.251214 -0.718050 0.000228 -0.015355 -0.020280 0.025439 -0.002304 0.000150 0.008774 -0.001928 0.002494 -0.008521 -0.001153 0.009674 1.692345 1.502642 -0.001904 0.005060 1.937520 0.321787 1.636873 0.000061 41 H 0.255666 3.256101 17.265629 0.131641 1.073215 0.87725394E+01 0.88136470E+02 1.747249 1.746633 -0.943503 2.440559 0.997588 3.461999 9.807074 0.467484 1.304096 -0.705540 -0.018597 0.015267 -0.012252 0.027001 -0.006753 0.000937 -0.003801 0.001483 -0.002692 -0.007214 -0.001194 0.008408 1.736745 1.953203 -0.260892 0.052268 1.714273 -0.027366 1.542759 0.000107 42 H 0.869668 2.405519 18.408095 0.129526 0.942335 0.73417670E+01 0.70642322E+02 1.603994 1.597840 -0.760421 2.525250 0.999134 3.372397 9.388896 0.488140 1.304059 -0.704628 0.001233 -0.011312 0.023774 0.026357 -0.000150 0.000803 -0.004253 -0.001877 0.014658 -0.003778 -0.003292 0.007069 1.603791 1.467838 0.049128 -0.193411 1.392077 -0.082342 1.951457 -0.000079 43 H 3.280379 4.454954 15.848588 0.133893 0.964565 0.74483442E+01 0.71421067E+02 1.591332 1.580302 -0.720435 2.548004 0.999547 3.230024 8.772613 0.508028 1.257337 -0.716116 0.022068 0.011744 -0.004482 0.025397 0.004864 -0.002111 -0.000468 0.005270 -0.007870 -0.004521 -0.002750 0.007271 1.587010 1.756034 0.301500 -0.076186 1.560820 -0.072226 1.444175 -0.000025 44 H 1.739336 4.483976 15.671938 0.133525 1.018301 0.80190100E+01 0.78830826E+02 1.676585 1.658365 -1.108447 2.359791 0.996040 3.508383 9.852793 0.484462 1.286088 -0.707515 -0.022502 0.012141 -0.009054 0.027124 -0.004045 0.004603 -0.004308 0.007442 -0.023460 -0.010142 -0.001148 0.011290 1.679192 1.731903 -0.295377 0.129574 1.668850 -0.138075 1.636822 0.000091 45 H 3.740377 1.064902 14.829010 0.133364 1.115062 0.89087865E+01 0.89271263E+02 1.741168 1.717294 -1.050109 2.388487 0.996353 3.447207 9.548406 0.492392 1.241372 -0.718926 -0.001715 -0.021223 -0.014391 0.025700 -0.000585 -0.002005 0.005825 -0.011948 -0.024025 -0.010112 -0.001682 0.011793 1.742307 1.514148 -0.104863 -0.018117 1.908837 0.321329 1.803935 -0.000064 46 H 4.540592 2.298359 15.320558 0.133473 1.033224 0.81215473E+01 0.79392809E+02 1.651566 1.638779 -0.814848 2.502712 0.998882 3.278078 8.920762 0.505278 1.240033 -0.720290 0.021993 0.014432 -0.002064 0.026386 0.007838 -0.002537 -0.001216 0.004055 -0.013445 -0.006146 -0.004685 0.010832 1.644675 1.953644 0.205265 -0.040465 1.529816 -0.069445 1.450564 -0.000111 47 H 0.520392 2.493703 14.865492 0.132843 1.054101 0.84178935E+01 0.83477784E+02 1.704400 1.692498 -0.938999 2.440038 0.997726 3.414691 9.525118 0.484010 1.276098 -0.711313 -0.017990 0.018864 -0.002860 0.026224 -0.005806 0.004065 -0.002103 -0.007224 -0.004534 -0.007388 -0.001642 0.009030 1.698027 1.861418 -0.222437 0.149053 1.660458 -0.159084 1.572207 0.000382 48 H 1.284371 1.179876 14.554434 0.130797 1.051655 0.82797441E+01 0.81661923E+02 1.697392 1.675161 -0.786892 2.509916 0.999224 3.358238 9.302338 0.488625 1.270947 -0.712965 0.004425 -0.020903 -0.010837 0.023957 0.000550 0.001376 0.003528 -0.010306 -0.017139 -0.006888 -0.002042 0.008930 1.701273 1.461968 0.064746 0.011973 1.870200 0.356138 1.771652 -0.000140 49 H 2.511367 7.832726 0.307218 0.459683 0.426808 0.26537566E+01 0.20722602E+02 1.149776 1.130225 -1.337916 2.484208 0.999455 2.188996 6.371893 0.434533 1.805095 -0.620662 0.020583 0.004563 -0.019360 0.028623 -0.000155 -0.013493 -0.000556 -0.005181 0.005388 -0.014609 0.001697 0.012912 1.155982 1.132050 0.100049 -0.178691 1.100171 -0.092391 1.235725 0.001859 50 H 1.725244 7.981188 1.480405 0.469490 0.348116 0.19821479E+01 0.14448867E+02 0.998229 0.968071 -1.434185 2.404660 0.999282 2.262303 6.449075 0.473913 1.773004 -0.620879 -0.007773 0.001391 0.003752 0.008742 0.001932 -0.005967 -0.009032 -0.001255 -0.027322 -0.014632 0.002528 0.012104 1.014816 0.873510 -0.029344 -0.060607 0.975467 0.166662 1.195470 0.000234 51 H 1.648745 8.848514 9.082120 0.132116 1.046619 0.84699377E+01 0.84689236E+02 1.737227 1.729798 -1.042091 2.392766 0.996325 3.547848 10.157432 0.462398 1.324774 -0.699979 0.008410 0.009768 0.024807 0.027956 0.002727 0.002393 0.005719 0.003455 0.020183 -0.007878 -0.002082 0.009960 1.733174 1.546579 -0.053290 -0.059386 1.540444 0.087071 2.112498 0.000014 52 H 0.738815 8.073836 8.093264 0.131783 0.987718 0.77423309E+01 0.74877677E+02 1.610720 1.606565 -0.686783 2.558708 0.999743 3.248356 8.827682 0.506605 1.250132 -0.717954 -0.019178 -0.013634 -0.007346 0.024650 0.005017 0.003355 0.000545 0.002562 -0.017629 -0.007019 -0.001717 0.008736 1.605639 1.901878 0.232582 -0.059743 1.491809 -0.019110 1.423229 -0.000008 53 H 2.935129 10.843253 8.283355 0.121098 1.173305 0.97134116E+01 0.10004645E+03 1.833073 1.817456 -1.250098 2.282989 0.993779 3.713512 10.630193 0.466325 1.275227 -0.709928 0.004292 -0.001599 0.025789 0.026192 -0.000241 0.003924 -0.001221 -0.002078 0.034653 -0.007618 -0.004827 0.012445 1.827039 1.717675 0.026099 0.044506 1.647713 0.248904 2.115728 0.000229 54 H 2.790184 0.169670 6.820231 0.126627 1.066717 0.84483447E+01 0.83478491E+02 1.695874 1.678935 -0.737345 2.533125 0.999339 3.320458 9.110529 0.495423 1.251202 -0.718053 -0.000228 0.015354 -0.020280 0.025437 -0.002304 -0.000150 -0.008774 -0.001928 0.002495 -0.008521 -0.001154 0.009675 1.692340 1.502637 -0.001904 -0.005060 1.937514 -0.321786 1.636867 0.000108 55 H 4.777134 7.906399 7.665079 0.131638 1.073220 0.87725922E+01 0.88137099E+02 1.747252 1.746636 -0.943497 2.440560 0.997588 3.462006 9.807087 0.467484 1.304092 -0.705541 0.018597 -0.015267 -0.012251 0.027000 -0.006753 -0.000937 0.003800 0.001482 -0.002693 -0.007214 -0.001194 0.008408 1.736748 1.953208 -0.260893 -0.052268 1.714276 0.027366 1.542761 0.000105 56 H 4.163132 8.756981 8.807545 0.129526 0.942316 0.73415746E+01 0.70640006E+02 1.603975 1.597821 -0.760413 2.525258 0.999134 3.372352 9.388739 0.488142 1.304063 -0.704627 -0.001234 0.011312 0.023775 0.026358 -0.000150 -0.000802 0.004254 -0.001877 0.014658 -0.003778 -0.003292 0.007070 1.603772 1.467821 0.049127 0.193407 1.392061 0.082341 1.951432 -0.000111 57 H 1.752421 6.707546 6.248038 0.133892 0.964567 0.74483639E+01 0.71421292E+02 1.591333 1.580303 -0.720435 2.548003 0.999547 3.230029 8.772624 0.508029 1.257336 -0.716117 -0.022067 -0.011744 -0.004482 0.025397 0.004864 0.002111 0.000469 0.005269 -0.007869 -0.004520 -0.002750 0.007271 1.587011 1.756036 0.301501 0.076186 1.560821 0.072226 1.444176 -0.000005 58 H 3.293464 6.678524 6.071388 0.133522 1.018294 0.80189402E+01 0.78829976E+02 1.676579 1.658360 -1.108432 2.359799 0.996040 3.508371 9.852752 0.484462 1.286091 -0.707514 0.022502 -0.012141 -0.009055 0.027125 -0.004045 -0.004603 0.004309 0.007441 -0.023459 -0.010142 -0.001148 0.011290 1.679186 1.731898 -0.295376 -0.129574 1.668844 0.138074 1.636816 0.000109 59 H 1.292423 10.097598 5.228460 0.133381 1.115057 0.89087257E+01 0.89270387E+02 1.741146 1.717275 -1.050115 2.388482 0.996353 3.447201 9.548335 0.492401 1.241353 -0.718930 0.001716 0.021223 -0.014390 0.025698 -0.000585 0.002004 -0.005825 -0.011949 -0.024026 -0.010112 -0.001682 0.011794 1.742285 1.514134 -0.104862 0.018117 1.908810 -0.321319 1.803912 0.000009 60 H 0.492208 8.864141 5.720008 0.133494 1.033208 0.81213853E+01 0.79390754E+02 1.651537 1.638752 -0.814839 2.502716 0.998882 3.278053 8.920640 0.505288 1.240017 -0.720293 -0.021992 -0.014431 -0.002063 0.026385 0.007838 0.002537 0.001216 0.004055 -0.013445 -0.006146 -0.004686 0.010832 1.644646 1.953604 0.205257 0.040463 1.529790 0.069442 1.450543 -0.000036 61 H 4.512408 8.668798 5.264942 0.132851 1.054107 0.84179639E+01 0.83478675E+02 1.704405 1.692503 -0.939002 2.440036 0.997726 3.414709 9.525186 0.484010 1.276096 -0.711313 0.017989 -0.018864 -0.002860 0.026223 -0.005806 -0.004065 0.002103 -0.007224 -0.004535 -0.007389 -0.001642 0.009030 1.698032 1.861423 -0.222436 -0.149052 1.660463 0.159084 1.572212 0.000427 62 H 3.748429 9.982624 4.953884 0.130806 1.051670 0.82799120E+01 0.81664061E+02 1.697411 1.675179 -0.786912 2.509905 0.999224 3.358276 9.302496 0.488622 1.270949 -0.712964 -0.004426 0.020903 -0.010836 0.023957 0.000549 -0.001375 -0.003528 -0.010307 -0.017143 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7.343676 1.706741 -1.777168 8.203564 -3.925385 10.439151 0.051485 134 O 4.610045 5.851383 1.751140 -0.551502 30.909660 0.51246663E+03 0.12156809E+05 7.721899 6.932200 0.622048 2.230506 0.999282 27.832181 72.365446 0.734250 0.351648 -1.146393 0.017358 -0.044036 0.030130 0.056109 -0.023698 0.023402 0.003015 -0.044782 0.063130 -0.050388 0.018294 0.032095 8.265603 9.332998 -2.319038 0.945536 9.351629 -1.986599 6.112183 0.035928 135 O 3.676964 4.274121 2.933736 -0.483799 25.916478 0.40616166E+03 0.90859717E+04 6.819979 6.128696 0.656228 2.278435 0.998621 26.030839 65.606642 0.789524 0.346792 -1.151021 0.014115 0.013177 -0.000062 0.019310 0.022994 -0.022124 0.029381 0.072066 0.009839 -0.062760 0.016090 0.046670 7.311092 10.980727 -0.562270 -0.666087 5.540749 -0.462513 5.411801 0.075161 136 O 8.181320 3.210335 6.512821 -0.623089 29.959910 0.49055448E+03 0.11488151E+05 7.473528 6.719048 0.779103 2.277682 0.999038 28.144681 72.246964 0.757851 0.345112 -1.154031 -0.002814 -0.029767 -0.029980 0.042341 0.013419 0.025533 0.045111 0.016539 0.101638 -0.049593 -0.019381 0.068974 7.834757 5.267504 1.035328 1.586668 7.316663 1.138497 10.920103 0.006053 137 O 7.379091 1.234573 5.926035 -0.504789 38.075190 0.50774740E+03 0.12014653E+05 9.003409 6.945546 0.435801 2.201721 0.997972 26.664947 69.198784 0.726518 0.356284 -1.142872 0.011426 0.026416 -0.011393 0.030955 -0.013317 -0.014560 -0.017006 0.010189 -0.105786 -0.045480 0.013480 0.032000 10.928676 5.866124 1.533189 -0.550840 14.314511 -7.221603 12.605393 0.018282 138 O 6.979487 9.278270 18.294616 -0.861286 33.991653 0.68059773E+03 0.17605153E+05 8.577223 8.218904 -0.439637 1.856646 0.998133 32.118803 91.773500 0.636192 0.372193 -1.112704 0.007805 0.070037 -0.005954 0.070721 -0.018175 0.067918 -0.012965 0.037506 -0.027799 -0.062818 -0.019264 0.082082 8.846148 7.255027 -0.668007 -0.446176 9.198116 0.678576 10.085300 0.037106 139 O 1.657804 5.755385 17.863359 -0.549535 29.249905 0.46591676E+03 0.10775841E+05 7.339443 6.546829 0.694053 2.271656 0.999024 27.011979 68.998584 0.767677 0.344973 -1.153682 0.027952 -0.039221 0.012212 0.049686 -0.017200 -0.014340 -0.016091 0.004741 -0.074057 -0.038543 0.008836 0.029707 7.700722 5.868427 -2.789740 -0.215306 10.629458 0.241264 6.604280 0.052669 140 O 2.447954 4.508534 0.353684 -0.516626 35.173760 0.52200988E+03 0.12444231E+05 8.517238 7.065100 0.471687 2.211267 0.998015 26.970823 70.368319 0.716519 0.358583 -1.140463 -0.006233 -0.006947 -0.018032 0.020304 0.028662 0.003256 -0.016184 0.077164 0.067218 -0.062433 0.025242 0.037191 9.647201 6.505191 -0.060432 2.167532 6.832539 3.349317 15.603872 0.021014 141 O 5.732359 0.423059 16.657530 -0.481933 32.493544 0.45505630E+03 0.10459084E+05 8.009562 6.518433 0.740038 2.314504 0.998796 25.851846 65.753174 0.761071 0.350149 -1.149802 -0.016608 0.008143 -0.005117 0.019192 0.023301 -0.021169 0.038393 0.008848 -0.036189 -0.058395 0.023171 0.035224 9.263744 15.358354 -3.448353 -2.012276 5.876975 0.581144 6.555904 0.025728 142 O 4.531533 11.104455 18.473186 -0.570133 33.571614 0.54544914E+03 0.13140170E+05 8.139029 7.157533 0.547954 2.212503 0.998870 27.914573 73.097385 0.721864 0.352212 -1.146144 0.022077 0.054588 -0.031048 0.066567 0.005261 0.018357 -0.005174 -0.050371 0.114835 -0.048927 0.006317 0.042610 8.662337 7.343861 -1.706807 1.777236 8.203763 -3.925497 10.439389 0.051508 143 O 9.642845 10.892367 17.449960 -0.551517 30.909767 0.51246916E+03 0.12156882E+05 7.721906 6.932208 0.622018 2.230494 0.999282 27.832293 72.365730 0.734252 0.351647 -1.146394 0.017358 0.044032 -0.030136 0.056110 0.023696 -0.023407 0.003019 -0.044786 0.063125 -0.050391 0.018298 0.032093 8.265609 9.333012 2.319039 -0.945537 9.351629 -1.986595 6.112185 0.035929 144 O 8.709764 1.307129 16.267364 -0.483792 25.916115 0.40615458E+03 0.90857726E+04 6.819919 6.128645 0.656230 2.278442 0.998621 26.030611 65.605896 0.789526 0.346792 -1.151021 0.014120 -0.013174 0.000061 0.019311 -0.022993 0.022123 0.029374 0.072063 0.009828 -0.062752 0.016082 0.046670 7.311023 10.980610 0.562254 0.666088 5.540700 -0.462508 5.411759 0.075032 145 O 3.148520 2.370915 12.688279 -0.623072 29.958577 0.49052679E+03 0.11487327E+05 7.473260 6.718822 0.779151 2.277705 0.999038 28.144230 72.244978 0.757871 0.345108 -1.154035 -0.002816 0.029759 0.029984 0.042339 -0.013412 -0.025532 0.045117 0.016544 0.101605 -0.049598 -0.019372 0.068970 7.834467 5.267339 -1.035284 -1.586608 7.316395 1.138462 10.919667 0.005932 146 O 2.346291 4.346678 13.275065 -0.504780 38.074974 0.50774556E+03 0.12014569E+05 9.003254 6.945446 0.435860 2.201739 0.997972 26.665161 69.198673 0.726538 0.356275 -1.142882 0.011423 -0.026406 0.011415 0.030953 0.013319 0.014579 -0.017005 0.010191 -0.105934 -0.045525 0.013496 0.032029 10.928464 5.866037 -1.533171 0.550839 14.314216 -7.221435 12.605139 0.018168 147 O 1.946687 7.465480 0.906484 -0.861305 33.991430 0.68059096E+03 0.17604916E+05 8.577131 8.218813 -0.439549 1.856673 0.998133 32.118719 91.772795 0.636202 0.372189 -1.112708 0.007809 -0.070037 0.005960 0.070723 0.018162 -0.067918 -0.012967 0.037509 -0.027789 -0.062815 -0.019263 0.082079 8.846051 7.254950 0.668010 0.446133 9.198004 0.678534 10.085199 0.037127 148 O 3.374996 5.407115 8.262809 -0.549509 29.249423 0.46590739E+03 0.10775562E+05 7.339335 6.546743 0.693979 2.271642 0.999024 27.011834 68.997850 0.767686 0.344971 -1.153685 -0.027944 0.039225 0.012198 0.049681 -0.017193 0.014327 0.016114 0.004758 -0.074111 -0.038559 0.008849 0.029710 7.700601 5.868348 -2.789683 0.215305 10.629270 -0.241253 6.604185 0.052723 149 O 2.584846 6.653966 9.954234 -0.516627 35.173753 0.52200966E+03 0.12444218E+05 8.517212 7.065080 0.471694 2.211270 0.998015 26.970881 70.368339 0.716523 0.358581 -1.140465 0.006229 0.006960 -0.018028 0.020304 0.028671 -0.003255 0.016197 0.077191 0.067224 -0.062454 0.025247 0.037208 9.647169 6.505174 -0.060434 -2.167513 6.832517 -3.349313 15.603816 0.020958 150 O 9.366041 10.739441 7.056980 -0.481946 32.494429 0.45507025E+03 0.10459499E+05 8.009760 6.518573 0.739980 2.314479 0.998796 25.852058 65.754314 0.761055 0.350153 -1.149796 0.016608 -0.008137 -0.005106 0.019186 0.023289 0.021160 -0.038381 0.008850 -0.036195 -0.058374 0.023164 0.035211 9.263999 15.358826 -3.448504 2.012292 5.877138 -0.581158 6.556032 0.025849 151 O 0.501267 0.058045 8.872636 -0.570134 33.569108 0.54539989E+03 0.13138653E+05 8.138539 7.157138 0.548282 2.212620 0.998871 27.913663 73.093447 0.721897 0.352205 -1.146153 -0.022072 -0.054598 -0.031048 0.066574 0.005255 -0.018346 0.005181 -0.050367 0.114851 -0.048921 0.006309 0.042613 8.661786 7.343363 -1.706623 -1.777038 8.203243 3.925197 10.438751 0.051470 152 O 5.455555 0.270132 7.849410 -0.551506 30.909252 0.51245796E+03 0.12156559E+05 7.721867 6.932171 0.622035 2.230506 0.999282 27.831850 72.364585 0.734247 0.351651 -1.146390 -0.017358 -0.044032 -0.030130 0.056106 0.023699 0.023401 -0.003018 -0.044753 0.063090 -0.050374 0.018288 0.032086 8.265570 9.332969 2.319036 0.945537 9.351582 1.986588 6.112160 0.035954 153 O 6.388636 9.855371 6.666814 -0.483768 25.915648 0.40614554E+03 0.90855127E+04 6.819800 6.128545 0.656257 2.278451 0.998621 26.030524 65.605297 0.789540 0.346788 -1.151025 -0.014118 0.013178 0.000067 0.019313 -0.022996 -0.022126 -0.029379 0.072069 0.009828 -0.062759 0.016086 0.046674 7.310890 10.980396 0.562234 -0.666076 5.540607 0.462496 5.411668 0.075209 154 O 1.884280 8.791585 3.087729 -0.623082 29.959496 0.49054597E+03 0.11487893E+05 7.473417 6.718956 0.779133 2.277690 0.999038 28.144692 72.246629 0.757862 0.345108 -1.154034 0.002817 -0.029764 0.029983 0.042341 -0.013415 0.025537 -0.045117 0.016543 0.101618 -0.049599 -0.019377 0.068976 7.834635 5.267440 -1.035311 1.586643 7.316551 -1.138490 10.919914 0.006084 155 O 2.686509 6.815823 3.674515 -0.504777 38.074912 0.50774356E+03 0.12014525E+05 9.003310 6.945480 0.435832 2.201732 0.997972 26.664976 69.198492 0.726528 0.356280 -1.142877 -0.011424 0.026410 0.011408 0.030953 0.013317 -0.014568 0.017003 0.010187 -0.105856 -0.045499 0.013486 0.032012 10.928543 5.866068 -1.533188 -0.550850 14.314349 7.221499 12.605211 0.018206 156 O 3.086113 3.697020 10.507034 -0.861312 33.992308 0.68061602E+03 0.17605751E+05 8.577363 8.219045 -0.439648 1.856637 0.998133 32.119181 91.775014 0.636183 0.372196 -1.112701 -0.007805 0.070038 0.005954 0.070723 0.018174 0.067915 0.012969 0.037496 -0.027787 -0.062816 -0.019263 0.082078 8.846289 7.255151 0.668014 -0.446226 9.198274 -0.678568 10.085443 0.037049 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 13.042433 The total net atomic charge of the unit cell is -0.000005 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= 28572 The rms potential error without charges in kcal/mol is= 6.22794 The rms potential error with partial charges in kcal/mol is= 1.06841 The RRMSE value at monopole order= 0.17155 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.07910 The RRMSE value at monopole order with cloud penetration is= 0.17327 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34172 The RRMSE value at dipole order= 0.05487 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33371 The RRMSE value at dipole order with cloud penetration= 0.05358 ****************************************************** 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.