114 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.931600 0.000000 0.000000 }, { 0.000000 15.754700 0.000000 }, { 0.000000 -7.877350 13.643970 }] Cd 7.834993 2.445760 12.844433 1.014225 Cd 7.834993 2.023376 5.103663 1.014226 Cd 7.834993 -4.469136 9.339843 1.014226 Cd 3.869193 10.323110 0.799537 1.014226 Cd 3.869193 9.900726 8.540307 1.014225 Cd 3.869193 3.408214 4.304127 1.014226 H 5.504530 3.689751 8.661192 0.134250 H 5.520394 7.398407 7.179457 0.131154 H 7.312935 6.657936 10.672313 0.132660 H 5.504530 -2.221413 6.117956 0.134252 H 5.520394 10.395739 3.647033 0.131154 H 7.312935 13.790877 2.541872 0.132659 H 5.504530 -1.468338 12.508792 0.134251 H 5.520394 5.837904 2.817480 0.131155 H 7.312935 3.183237 0.429785 0.132659 H 1.538730 11.567101 4.982778 0.134251 H 1.554594 -0.478943 6.464513 0.131155 H 3.347135 -1.219414 2.971657 0.132660 H 1.538730 5.655937 7.526014 0.134250 H 1.554594 2.518389 9.996937 0.131154 H 3.347135 5.913527 11.102098 0.132660 H 1.538730 6.409012 1.135178 0.134252 H 1.554594 -2.039446 10.826490 0.131154 H 3.347135 -4.694113 13.214185 0.132658 C 6.454736 5.015509 9.865955 -0.014051 C 5.754376 4.583042 8.729412 -0.099106 C 5.429973 5.455853 7.717029 -0.009354 C 6.838626 4.091496 10.964294 0.537239 C 6.920321 8.671387 9.051410 0.595602 C 4.765305 4.979273 6.471335 0.544999 C 5.772618 6.796578 7.842554 -0.113074 C 6.492808 7.253464 8.953173 -0.000962 C 6.826728 6.360960 9.936903 -0.098640 C 6.454736 -1.840937 4.367435 -0.014051 C 5.754376 -2.608978 5.310233 -0.099106 C 5.429973 11.832567 5.060548 -0.009354 C 6.838626 -0.427740 4.618484 0.537239 C 6.920321 11.380408 1.608624 0.595600 C 4.765305 10.992054 6.096126 0.544994 C 5.772618 11.270912 3.836684 -0.113074 C 6.492808 12.004294 2.885700 -0.000962 C 6.826728 13.302481 3.166765 -0.098640 C 6.454736 -3.174572 13.054550 -0.014051 C 5.754376 -1.974064 13.248295 -0.099106 C 5.429973 6.343630 0.866392 -0.009354 C 6.838626 -3.663755 11.705162 0.537239 C 6.920321 3.580256 2.983936 0.595599 C 4.765305 7.660723 1.076509 0.544996 C 5.772618 5.564560 1.964732 -0.113074 C 6.492808 4.374292 1.805097 -0.000961 C 6.826728 3.968609 0.540301 -0.098640 C 2.488936 12.892859 3.778015 -0.014051 C 1.788576 12.460392 4.914558 -0.099106 C 1.464173 -2.421497 5.926941 -0.009355 C 2.872826 11.968846 2.679676 0.537238 C 2.954521 0.794037 4.592560 0.595600 C 0.799505 -2.898077 7.172635 0.544996 C 1.806818 -1.080772 5.801416 -0.113074 C 2.527008 -0.623886 4.690797 -0.000961 C 2.860928 -1.516390 3.707067 -0.098640 C 2.488936 6.036413 9.276535 -0.014051 C 1.788576 5.268372 8.333737 -0.099106 C 1.464173 3.955217 8.583422 -0.009354 C 2.872826 7.449610 9.025486 0.537241 C 2.954521 3.503058 12.035346 0.595600 C 0.799505 3.114704 7.547844 0.544997 C 1.806818 3.393562 9.807286 -0.113074 C 2.527008 4.126944 10.758270 -0.000961 C 2.860928 5.425131 10.477205 -0.098640 C 2.488936 4.702778 0.589420 -0.014051 C 1.788576 5.903286 0.395675 -0.099107 C 1.464173 -1.533720 12.777578 -0.009354 C 2.872826 4.213595 1.938808 0.537241 C 2.954521 -4.297094 10.660034 0.595602 C 0.799505 -0.216627 12.567461 0.544997 C 1.806818 -2.312790 11.679238 -0.113074 C 2.527008 -3.503058 11.838873 -0.000962 C 2.860928 -3.908741 13.103669 -0.098640 O 7.343868 4.580679 12.008058 -0.433820 O 6.697443 2.845299 10.819668 -0.465880 O 6.146197 9.620608 8.695302 -0.561098 O 0.133251 8.917160 9.477102 -0.446183 O 4.351276 3.767737 6.430403 -0.461514 O 4.629675 5.736286 5.484876 -0.386452 O 7.343868 0.231594 3.672957 -0.433820 O 6.697443 0.070108 5.770035 -0.465882 O 6.146197 10.597399 0.964629 -0.561097 O 0.133251 11.626181 1.182932 -0.446179 O 4.351276 11.562374 7.165813 -0.461510 O 4.629675 9.759249 5.933763 -0.386445 O 7.343868 -4.812273 11.606925 -0.433820 O 6.697443 -2.915407 10.698237 -0.465881 O 6.146197 3.414043 3.984039 -0.561097 O 0.133251 3.088709 2.983936 -0.446179 O 4.351276 8.301939 0.047754 -0.461511 O 4.629675 8.136515 2.225332 -0.386449 O 3.378068 12.458029 1.635912 -0.433820 O 2.731643 10.722649 2.824302 -0.465882 O 2.180397 1.743258 4.948668 -0.561097 O 4.099051 1.039810 4.166868 -0.446180 O 0.385476 -4.109613 7.213567 -0.461510 O 0.663875 -2.141064 8.159094 -0.386449 O 3.378068 8.108944 9.971013 -0.433823 O 2.731643 7.947458 7.873935 -0.465882 O 2.180397 2.720049 12.679341 -0.561098 O 4.099051 3.748831 12.461038 -0.446181 O 0.385476 3.685024 6.478157 -0.461513 O 0.663875 1.881899 7.710207 -0.386450 O 3.378068 3.065077 2.037045 -0.433822 O 2.731643 4.961943 2.945733 -0.465883 O 2.180397 -4.463307 9.659931 -0.561098 O 4.099051 -4.788641 10.660034 -0.446182 O 0.385476 0.424589 13.596216 -0.461511 O 0.663875 0.259165 11.418638 -0.386448 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 Cd 7.834993 2.445760 12.844433 1.014225 158.633573 0.42780020E+04 0.16163576E+06 22.206817 20.191504 0.760126 1.967592 0.998394 75.705982 200.864464 0.453609 0.357378 -1.218513 0.017351 -0.007308 0.022691 0.029484 0.021267 0.016157 -0.012668 0.071243 -0.053489 -0.043763 -0.008855 0.052618 24.704567 25.267566 -6.761775 -2.250368 25.327571 -3.473178 23.518563 0.084334 2 Cd 7.834993 2.023376 5.103663 1.014226 158.633541 0.42779995E+04 0.16163565E+06 22.206820 20.191501 0.760119 1.967591 0.998394 75.705935 200.864354 0.453609 0.357378 -1.218513 0.017351 0.023306 -0.005017 0.029486 0.003358 -0.026496 0.002489 0.053615 -0.106374 -0.043763 -0.008855 0.052618 24.704576 25.267576 1.432026 6.981066 26.978669 2.519955 21.867482 0.084335 3 Cd 7.834993 -4.469136 9.339843 1.014226 158.633524 0.42779986E+04 0.16163560E+06 22.206814 20.191497 0.760125 1.967592 0.998394 75.705955 200.864386 0.453609 0.357378 -1.218513 0.017351 -0.015999 -0.017674 0.029485 -0.024626 0.010339 0.010178 0.075555 -0.040550 -0.043763 -0.008855 0.052618 24.704569 25.267563 5.329762 -4.730695 20.962941 0.953257 27.883204 0.084333 4 Cd 3.869193 10.323110 0.799537 1.014226 158.633331 0.42779931E+04 0.16163534E+06 22.206797 20.191484 0.760120 1.967591 0.998394 75.705909 200.864222 0.453610 0.357378 -1.218513 0.017351 -0.007308 -0.022692 0.029486 0.021267 -0.016156 0.012667 0.071242 -0.053488 -0.043762 -0.008855 0.052617 24.704546 25.267545 -6.761774 2.250351 25.327567 3.473192 23.518527 0.084335 5 Cd 3.869193 9.900726 8.540307 1.014225 158.633310 0.42779931E+04 0.16163533E+06 22.206788 20.191479 0.760133 1.967595 0.998394 75.705936 200.864249 0.453610 0.357378 -1.218513 0.017351 0.023304 0.005017 0.029484 0.003358 0.026496 -0.002490 0.053615 -0.106373 -0.043762 -0.008855 0.052617 24.704533 25.267531 1.432005 -6.981043 26.978639 -2.519896 21.867428 0.084333 6 Cd 3.869193 3.408214 4.304127 1.014226 158.633597 0.42780001E+04 0.16163568E+06 22.206825 20.191503 0.760123 1.967592 0.998394 75.705938 200.864367 0.453609 0.357378 -1.218513 0.017351 -0.015997 0.017676 0.029486 -0.024626 -0.010340 -0.010178 0.075558 -0.040552 -0.043764 -0.008855 0.052619 24.704585 25.267582 5.329772 4.730707 20.962936 -0.953225 27.883238 0.084334 7 H 5.504530 3.689751 8.661192 0.134250 1.070305 0.83590659E+01 0.83222797E+02 1.759457 1.719913 -1.049523 2.402599 0.997408 3.442356 9.802327 0.463591 1.327048 -0.700376 -0.011868 -0.042232 -0.002284 0.043928 0.007204 -0.000273 0.000466 -0.024702 -0.024513 -0.010283 -0.008106 0.018389 1.755580 1.590525 0.171018 0.083871 2.090679 0.040468 1.585536 0.001039 8 H 5.520394 7.398407 7.179457 0.131154 1.093174 0.83045555E+01 0.83119102E+02 1.815903 1.734837 -1.356573 2.251810 0.993666 3.689213 10.774321 0.450287 1.359040 -0.691409 -0.008707 0.024863 -0.032584 0.041902 0.003420 0.002093 -0.009612 -0.000629 0.009274 -0.010712 -0.000092 0.010804 1.839839 1.548472 -0.130641 0.196513 2.060973 -0.365707 1.910072 0.000629 9 H 7.312935 6.657936 10.672313 0.132660 1.053363 0.80596655E+01 0.78764546E+02 1.674238 1.635503 -1.060070 2.392995 0.997512 3.311678 9.058554 0.503588 1.244563 -0.718472 0.019969 0.015560 0.035159 0.043324 0.002443 0.009931 0.010817 -0.002308 0.021438 -0.012283 -0.006027 0.018310 1.663662 1.600362 0.114169 0.304851 1.583449 0.099611 1.807175 0.000916 10 H 5.504530 -2.221413 6.117956 0.134252 1.070276 0.83587539E+01 0.83218728E+02 1.759409 1.719869 -1.049484 2.402619 0.997409 3.442289 9.802008 0.463603 1.327029 -0.700381 -0.011869 0.019138 0.037717 0.043929 -0.003839 -0.006104 0.010423 -0.005842 0.032069 -0.010284 -0.008107 0.018391 1.755533 1.590485 -0.012875 -0.190034 1.676731 0.198491 1.999383 0.001038 11 H 5.520394 10.395739 3.647033 0.131154 1.093173 0.83045322E+01 0.83118696E+02 1.815891 1.734825 -1.356556 2.251819 0.993666 3.689206 10.774241 0.450293 1.359025 -0.691412 -0.008707 -0.040651 -0.005240 0.041902 0.000103 -0.004009 0.002934 -0.012196 -0.025424 -0.010712 -0.000091 0.010804 1.839826 1.548462 0.235504 0.014882 2.264493 0.248193 1.706524 0.000629 12 H 7.312935 13.790877 2.541872 0.132659 1.053383 0.80598766E+01 0.78767252E+02 1.674271 1.635534 -1.060080 2.392991 0.997511 3.311716 9.058743 0.503578 1.244577 -0.718468 0.019969 0.022668 -0.031054 0.043324 0.007379 -0.007081 -0.009549 -0.000115 0.028018 -0.012282 -0.006027 0.018309 1.663695 1.600392 0.206931 -0.251306 1.665012 -0.146685 1.725680 0.000917 13 H 5.504530 -1.468338 12.508792 0.134251 1.070293 0.83589410E+01 0.83221191E+02 1.759440 1.719897 -1.049507 2.402608 0.997408 3.442329 9.802209 0.463595 1.327043 -0.700377 -0.011869 0.023095 -0.035432 0.043928 -0.003366 0.006376 -0.010889 -0.006651 0.029641 -0.010284 -0.008106 0.018390 1.755563 1.590511 -0.158141 0.106169 1.746852 -0.238964 1.929327 0.001039 14 H 5.520394 5.837904 2.817480 0.131155 1.093173 0.83045167E+01 0.83118403E+02 1.815880 1.734816 -1.356561 2.251816 0.993666 3.689194 10.774155 0.450298 1.359013 -0.691414 -0.008707 0.015788 0.037824 0.041902 -0.003523 0.001916 0.006678 0.004453 0.024521 -0.010712 -0.000092 0.010803 1.839816 1.548454 -0.104863 -0.211392 1.631066 0.117511 2.339927 0.000629 15 H 7.312935 3.183237 0.429785 0.132659 1.053380 0.80598466E+01 0.78766853E+02 1.674265 1.635528 -1.060086 2.392988 0.997511 3.311712 9.058714 0.503580 1.244573 -0.718469 0.019969 -0.038228 -0.004104 0.043324 -0.009822 -0.002850 -0.001267 -0.018849 -0.028184 -0.012283 -0.006027 0.018309 1.663689 1.600386 -0.321101 -0.053553 1.837539 0.047072 1.553140 0.000917 16 H 1.538730 11.567101 4.982778 0.134251 1.070290 0.83589164E+01 0.83220884E+02 1.759437 1.719895 -1.049504 2.402609 0.997408 3.442325 9.802194 0.463595 1.327043 -0.700377 -0.011869 -0.042233 0.002284 0.043928 0.007204 0.000273 -0.000467 -0.024702 -0.024513 -0.010284 -0.008106 0.018390 1.755560 1.590509 0.171015 -0.083870 2.090653 -0.040467 1.585520 0.001038 17 H 1.554594 -0.478943 6.464513 0.131155 1.093173 0.83045175E+01 0.83118406E+02 1.815880 1.734815 -1.356563 2.251815 0.993666 3.689194 10.774152 0.450298 1.359012 -0.691414 -0.008707 0.024863 0.032585 0.041902 0.003420 -0.002093 0.009612 -0.000629 0.009275 -0.010712 -0.000092 0.010803 1.839815 1.548454 -0.130639 -0.196510 2.060944 0.365701 1.910048 0.000629 18 H 3.347135 -1.219414 2.971657 0.132660 1.053376 0.80598030E+01 0.78766321E+02 1.674260 1.635524 -1.060078 2.392992 0.997511 3.311704 9.058686 0.503581 1.244574 -0.718469 0.019969 0.015560 -0.035158 0.043324 0.002443 -0.009931 -0.010816 -0.002309 0.021437 -0.012282 -0.006027 0.018309 1.663684 1.600382 0.114171 -0.304857 1.583471 -0.099612 1.807199 0.000917 19 H 1.538730 5.655937 7.526014 0.134250 1.070304 0.83590561E+01 0.83222680E+02 1.759456 1.719913 -1.049522 2.402600 0.997408 3.442354 9.802322 0.463591 1.327049 -0.700376 -0.011868 0.019138 -0.037716 0.043928 -0.003838 0.006102 -0.010422 -0.005842 0.032066 -0.010283 -0.008106 0.018389 1.755580 1.590525 -0.012874 0.190042 1.676775 -0.198499 1.999439 0.001039 20 H 1.554594 2.518389 9.996937 0.131154 1.093171 0.83045199E+01 0.83118663E+02 1.815900 1.734834 -1.356567 2.251814 0.993666 3.689206 10.774298 0.450287 1.359041 -0.691409 -0.008707 -0.040651 0.005240 0.041902 0.000102 0.004009 -0.002934 -0.012196 -0.025424 -0.010712 -0.000092 0.010804 1.839836 1.548470 0.235505 -0.014882 2.264505 -0.248195 1.706534 0.000629 21 H 3.347135 5.913527 11.102098 0.132660 1.053366 0.80596935E+01 0.78764891E+02 1.674241 1.635506 -1.060075 2.392992 0.997512 3.311684 9.058576 0.503588 1.244563 -0.718472 0.019969 0.022668 0.031054 0.043324 0.007379 0.007081 0.009550 -0.000114 0.028020 -0.012283 -0.006027 0.018310 1.663665 1.600365 0.206925 0.251299 1.664982 0.146682 1.725649 0.000916 22 H 1.538730 6.409012 1.135178 0.134252 1.070281 0.83588120E+01 0.83219467E+02 1.759417 1.719876 -1.049495 2.402614 0.997409 3.442300 9.802055 0.463602 1.327030 -0.700380 -0.011869 0.023095 0.035433 0.043929 -0.003366 -0.006376 0.010890 -0.006650 0.029644 -0.010284 -0.008107 0.018391 1.755540 1.590491 -0.158138 -0.106167 1.746828 0.238959 1.929300 0.001039 23 H 1.554594 -2.039446 10.826490 0.131154 1.093180 0.83045963E+01 0.83119499E+02 1.815897 1.734831 -1.356566 2.251814 0.993666 3.689220 10.774293 0.450292 1.359024 -0.691412 -0.008707 0.015788 -0.037824 0.041902 -0.003523 -0.001915 -0.006678 0.004453 0.024522 -0.010712 -0.000092 0.010804 1.839833 1.548468 -0.104864 0.211395 1.631081 -0.117512 2.339952 0.000630 24 H 3.347135 -4.694113 13.214185 0.132658 1.053385 0.80599003E+01 0.78767545E+02 1.674274 1.635537 -1.060086 2.392988 0.997511 3.311720 9.058759 0.503577 1.244578 -0.718468 0.019969 -0.038228 0.004104 0.043324 -0.009822 0.002850 0.001267 -0.018849 -0.028184 -0.012282 -0.006027 0.018309 1.663698 1.600395 -0.321103 0.053554 1.837549 -0.047072 1.553149 0.000917 25 C 6.454736 5.015509 9.865955 -0.014051 35.854014 0.45782441E+03 0.10858124E+05 9.509162 7.184985 -0.070575 1.991322 0.998777 27.376584 77.979518 0.610754 0.422848 -1.064562 -0.014988 0.021996 -0.023657 0.035611 0.008780 -0.000263 0.019625 -0.019989 0.003143 -0.019121 -0.007434 0.026555 11.175172 7.765021 -0.422177 3.891521 12.540530 -3.889149 13.219964 0.008624 26 C 5.754376 4.583042 8.729412 -0.099106 30.618653 0.44970262E+03 0.10755153E+05 8.769115 7.293123 -0.272764 1.895766 0.998131 29.919788 89.248352 0.577407 0.443540 -1.038497 0.007316 0.015133 0.002397 0.016979 0.002511 -0.039718 0.012458 0.007812 -0.093450 -0.055141 0.013373 0.041768 9.598015 7.775700 0.097596 3.940470 8.643106 -1.171309 12.375237 0.018846 27 C 5.429973 5.455853 7.717029 -0.009354 35.178779 0.44129605E+03 0.10380496E+05 9.397320 7.053322 -0.104862 1.981053 0.998844 27.241399 77.523478 0.615927 0.422755 -1.063581 0.023826 0.011887 0.026303 0.037428 0.003772 -0.009265 -0.010881 -0.014463 -0.031830 -0.018379 -0.000902 0.019282 11.129634 7.712411 1.672650 4.513685 11.680350 1.680038 13.996141 0.013399 28 C 6.838626 4.091496 10.964294 0.537239 23.002339 0.28367806E+03 0.60638663E+04 7.519643 6.001637 -0.196320 1.978007 0.999281 23.405609 66.632463 0.601779 0.476151 -1.017290 -0.004827 -0.025222 0.039120 0.046796 0.007809 -0.046824 0.029253 0.089876 -0.082748 -0.070782 -0.008673 0.079455 8.526477 5.797475 -1.122004 2.392531 9.242334 -3.224859 10.539621 -0.005415 29 C 6.920321 8.671387 9.051410 0.595602 23.272807 0.24217325E+03 0.49686622E+04 7.510733 5.513157 0.073376 2.092533 0.999667 21.788798 60.480800 0.634289 0.470658 -1.021739 0.008381 0.057748 -0.003201 0.058441 -0.016311 -0.052039 -0.003263 0.023384 0.376073 -0.087004 -0.052571 0.139575 8.877919 8.962201 1.248591 1.556192 13.285405 0.218868 4.386150 -0.003476 30 C 4.765305 4.979273 6.471335 0.544999 23.668155 0.27737125E+03 0.58819010E+04 7.629365 5.918484 -0.116827 2.013414 0.999388 22.857731 64.314986 0.609901 0.473577 -1.021080 -0.019811 -0.027381 -0.033609 0.047663 -0.038300 -0.048755 -0.000659 0.073317 -0.166205 -0.075823 -0.018465 0.094289 8.833108 6.127993 1.875148 3.083406 8.112407 1.816775 12.258925 -0.007969 31 C 5.772618 6.796578 7.842554 -0.113074 31.915483 0.45553204E+03 0.10921066E+05 8.988613 7.315802 -0.235154 1.903841 0.998534 30.098387 89.658292 0.579861 0.440592 -1.041053 0.017576 -0.019107 0.004980 0.026435 -0.011183 -0.046371 -0.022367 0.076316 0.028420 -0.060662 -0.008899 0.069561 9.934265 7.386398 2.081763 2.966370 13.224797 1.608054 9.191601 0.009096 32 C 6.492808 7.253464 8.953173 -0.000962 34.970504 0.42683959E+03 0.99219775E+04 9.270546 6.876411 0.059854 2.037335 0.999178 26.598909 74.381674 0.634282 0.415423 -1.072033 -0.005001 -0.037262 -0.005206 0.037955 -0.004598 -0.010284 0.001966 0.038597 0.029821 -0.024826 0.001687 0.023139 11.013076 7.429311 2.427151 2.582446 17.185890 -0.290014 8.424027 0.018558 33 C 6.826728 6.360960 9.936903 -0.098640 30.026273 0.42649356E+03 0.10034833E+05 8.557330 7.040095 -0.103258 1.950218 0.999235 29.278146 85.755201 0.597355 0.435789 -1.046309 -0.016469 -0.006418 -0.006973 0.019001 -0.013279 -0.025460 0.035350 0.068966 0.058929 -0.060039 0.000879 0.059160 9.311740 6.298871 0.381454 1.789340 13.515327 -2.577556 8.121022 0.011226 34 C 6.454736 -1.840937 4.367435 -0.014051 35.853981 0.45782427E+03 0.10858120E+05 9.509158 7.184985 -0.070574 1.991322 0.998777 27.376573 77.979480 0.610754 0.422848 -1.064562 -0.014989 -0.031486 -0.007221 0.035611 -0.004617 -0.007473 -0.006165 0.003325 0.073083 -0.019120 -0.007435 0.026555 11.175166 7.765018 3.581239 -1.580144 16.418193 1.650374 9.342287 0.008625 35 C 5.754376 -2.608978 5.310233 -0.099106 30.618728 0.44970406E+03 0.10755184E+05 8.769097 7.293113 -0.272759 1.895768 0.998131 29.919760 89.247923 0.577410 0.443538 -1.038500 0.007315 -0.005491 -0.014304 0.016978 -0.035652 0.017683 0.012312 0.050716 0.035263 -0.055142 0.013374 0.041767 9.597992 7.775691 3.363748 -2.054748 12.456562 -1.030421 8.561723 0.018845 36 C 5.429973 11.832567 5.060548 -0.009354 35.178739 0.44129590E+03 0.10380488E+05 9.397303 7.053316 -0.104852 1.981057 0.998844 27.241380 77.523307 0.615928 0.422754 -1.063582 0.023826 0.016835 -0.023445 0.037427 -0.009910 0.001365 0.015464 -0.006530 -0.008020 -0.018379 -0.000904 0.019283 11.129609 7.712400 3.072638 -3.705391 11.962212 -1.842800 13.714215 0.013397 37 C 6.838626 -0.427740 4.618484 0.537239 23.002261 0.28367707E+03 0.60638393E+04 7.519625 6.001625 -0.196319 1.978009 0.999281 23.405565 66.632292 0.601780 0.476151 -1.017290 -0.004827 0.046490 0.002283 0.046795 -0.044455 0.016649 -0.016170 0.112537 -0.014763 -0.070783 -0.008672 0.079455 8.526454 5.797459 2.632981 -0.224581 13.008063 1.050693 6.773841 -0.005417 38 C 6.920321 11.380408 1.608624 0.595600 23.272796 0.24217319E+03 0.49686620E+04 7.510738 5.513161 0.073365 2.092530 0.999667 21.788801 60.480867 0.634287 0.470659 -1.021738 0.008381 -0.031646 -0.048411 0.058441 -0.036911 0.040145 -0.084853 -0.129237 -0.081791 -0.087004 -0.052570 0.139574 8.877923 8.962207 0.723408 -1.859403 6.421428 3.744062 11.250132 -0.003477 39 C 4.765305 10.992054 6.096126 0.544994 23.668048 0.27736987E+03 0.58818619E+04 7.629334 5.918463 -0.116836 2.013413 0.999388 22.857631 64.314551 0.609903 0.473576 -1.021081 -0.019810 -0.015413 0.040517 0.047661 -0.023072 0.057542 0.020441 0.107573 -0.063412 -0.075820 -0.018461 0.094282 8.833069 6.127965 1.732721 -3.165608 9.648885 -2.703862 10.722356 -0.007970 40 C 5.772618 11.270912 3.836684 -0.113074 31.915538 0.45553335E+03 0.10921087E+05 8.988544 7.315753 -0.235141 1.903846 0.998534 30.098486 89.658048 0.579871 0.440584 -1.041059 0.017577 0.013866 0.014057 0.026435 -0.034566 0.032872 -0.011496 0.017668 -0.147520 -0.060664 -0.008898 0.069562 9.934181 7.386342 1.528064 -3.286010 8.807225 0.942377 13.608976 0.009097 41 C 6.492808 12.004294 2.885700 -0.000962 34.970500 0.42683970E+03 0.99219831E+04 9.270556 6.876421 0.059851 2.037334 0.999178 26.598916 74.381763 0.634280 0.415424 -1.072033 -0.005002 0.014123 0.034874 0.037956 -0.006608 0.009124 -0.015796 0.014644 -0.042042 -0.024826 0.001687 0.023140 11.013085 7.429317 1.022899 -3.393190 10.865684 3.939006 14.744254 0.018558 42 C 6.826728 13.302481 3.166765 -0.098640 30.026231 0.42649289E+03 0.10034823E+05 8.557354 7.040112 -0.103259 1.950218 0.999235 29.278145 85.755490 0.597351 0.435791 -1.046306 -0.016468 -0.002830 0.009045 0.019001 -0.015409 0.024230 -0.045364 0.051619 0.006886 -0.060037 0.000879 0.059159 9.311767 6.298892 1.358901 -1.225028 11.701863 3.624576 9.934545 0.011225 43 C 6.454736 -3.174572 13.054550 -0.014051 35.854028 0.45782432E+03 0.10858123E+05 9.509172 7.184989 -0.070578 1.991321 0.998777 27.376585 77.979578 0.610753 0.422848 -1.064562 -0.014989 0.009490 0.030878 0.035611 -0.004163 0.007735 -0.013460 -0.030667 -0.028893 -0.019120 -0.007435 0.026555 11.175188 7.765031 -3.159074 -2.311381 9.682018 2.238781 16.078515 0.008624 44 C 5.754376 -1.974064 13.248295 -0.099106 30.618649 0.44970225E+03 0.10755142E+05 8.769119 7.293125 -0.272766 1.895766 0.998131 29.919754 89.248227 0.577406 0.443541 -1.038497 0.007316 -0.009642 0.011907 0.016979 0.033141 0.022033 -0.024770 0.029138 -0.029477 -0.055142 0.013373 0.041769 9.598021 7.775709 -3.461354 -1.885722 10.427837 2.201730 10.590518 0.018846 45 C 5.429973 6.343630 0.866392 -0.009354 35.178716 0.44129543E+03 0.10380473E+05 9.397295 7.053309 -0.104853 1.981056 0.998844 27.241367 77.523237 0.615929 0.422754 -1.063582 0.023826 -0.028722 -0.002857 0.037427 0.006138 0.007900 -0.004582 0.012320 0.048523 -0.018380 -0.000903 0.019283 11.129600 7.712392 -4.745275 -0.808292 14.872102 0.162771 10.804305 0.013398 46 C 6.838626 -3.663755 11.705162 0.537239 23.002343 0.28367808E+03 0.60638682E+04 7.519647 6.001639 -0.196322 1.978006 0.999281 23.405638 66.632605 0.601779 0.476152 -1.017289 -0.004826 -0.021268 -0.041404 0.046796 0.036646 0.030175 -0.013083 0.061869 -0.166768 -0.070782 -0.008673 0.079455 8.526483 5.797478 -1.510990 -2.167951 7.422491 2.174168 12.359481 -0.005415 47 C 6.920321 3.580256 2.983936 0.595599 23.272816 0.24217334E+03 0.49686650E+04 7.510737 5.513160 0.073366 2.092530 0.999667 21.788806 60.480851 0.634288 0.470659 -1.021739 0.008381 -0.026101 0.051612 0.058441 0.053221 0.011893 0.088115 -0.123586 -0.064838 -0.087003 -0.052570 0.139573 8.877924 8.962202 -1.971991 0.303213 6.800502 -3.962925 10.871069 -0.003477 48 C 4.765305 7.660723 1.076509 0.544996 23.668082 0.27737040E+03 0.58818756E+04 7.629339 5.918467 -0.116836 2.013413 0.999388 22.857655 64.314628 0.609903 0.473576 -1.021081 -0.019810 0.042795 -0.006910 0.047662 0.061370 -0.008791 -0.019782 0.108717 -0.059987 -0.075821 -0.018462 0.094284 8.833075 6.127969 -3.607861 0.082220 12.795609 0.887112 7.575646 -0.007969 49 C 5.772618 5.564560 1.964732 -0.113074 31.915486 0.45553251E+03 0.10921058E+05 8.988530 7.315744 -0.235144 1.903845 0.998534 30.098433 89.657769 0.579872 0.440584 -1.041059 0.017576 0.005241 -0.019037 0.026435 0.045752 0.013501 0.033861 0.056408 -0.031303 -0.060664 -0.008900 0.069563 9.934164 7.386327 -3.609789 0.319667 11.592390 -2.550410 10.823776 0.009096 50 C 6.492808 4.374292 1.805097 -0.000961 34.970483 0.42683931E+03 0.99219691E+04 9.270545 6.876411 0.059848 2.037333 0.999178 26.598898 74.381633 0.634282 0.415423 -1.072033 -0.005001 0.023140 -0.029667 0.037955 0.011206 0.001161 0.013830 0.011240 -0.052258 -0.024827 0.001687 0.023140 11.013074 7.429303 -3.450026 0.810745 10.363310 -3.648983 15.246608 0.018558 51 C 6.826728 3.968609 0.540301 -0.098640 30.026290 0.42649370E+03 0.10034844E+05 8.557358 7.040114 -0.103264 1.950216 0.999235 29.278163 85.755496 0.597352 0.435791 -1.046306 -0.016468 0.009249 -0.002072 0.019001 0.028689 0.001230 0.010015 -0.009606 -0.176793 -0.060038 0.000879 0.059159 9.311775 6.298892 -1.740352 -0.564323 7.237398 -1.047031 14.399034 0.011227 52 C 2.488936 12.892859 3.778015 -0.014051 35.853956 0.45782348E+03 0.10858098E+05 9.509159 7.184983 -0.070573 1.991323 0.998777 27.376551 77.979442 0.610753 0.422848 -1.064562 -0.014989 0.021996 0.023657 0.035611 0.008780 0.000262 -0.019625 -0.019989 0.003142 -0.019120 -0.007435 0.026555 11.175170 7.765018 -0.422173 -3.891518 12.540536 3.889146 13.219957 0.008624 53 C 1.788576 12.460392 4.914558 -0.099106 30.618645 0.44970254E+03 0.10755150E+05 8.769118 7.293127 -0.272766 1.895766 0.998131 29.919748 89.248196 0.577406 0.443541 -1.038497 0.007316 0.015133 -0.002396 0.016979 0.002511 0.039718 -0.012458 0.007813 -0.093450 -0.055141 0.013373 0.041768 9.598018 7.775707 0.097595 -3.940476 8.643095 1.171305 12.375253 0.018845 54 C 1.464173 -2.421497 5.926941 -0.009355 35.178747 0.44129582E+03 0.10380484E+05 9.397298 7.053311 -0.104853 1.981056 0.998844 27.241377 77.523261 0.615929 0.422754 -1.063582 0.023826 0.011887 -0.026302 0.037427 0.003773 0.009266 0.010882 -0.014464 -0.031828 -0.018380 -0.000903 0.019283 11.129605 7.712394 1.672642 -4.513676 11.680300 -1.680034 13.996121 0.013398 55 C 2.872826 11.968846 2.679676 0.537238 23.002243 0.28367667E+03 0.60638298E+04 7.519624 6.001623 -0.196319 1.978009 0.999281 23.405563 66.632319 0.601780 0.476151 -1.017289 -0.004827 -0.025222 -0.039120 0.046796 0.007809 0.046823 -0.029253 0.089875 -0.082746 -0.070782 -0.008672 0.079454 8.526455 5.797460 -1.121999 -2.392522 9.242318 3.224847 10.539587 -0.005415 56 C 2.954521 0.794037 4.592560 0.595600 23.272809 0.24217330E+03 0.49686641E+04 7.510736 5.513159 0.073368 2.092531 0.999667 21.788801 60.480834 0.634288 0.470659 -1.021739 0.008381 0.057748 0.003201 0.058441 -0.016311 0.052038 0.003262 0.023383 0.376069 -0.087003 -0.052570 0.139574 8.877922 8.962203 1.248585 -1.556190 13.285412 -0.218857 4.386151 -0.003477 57 C 0.799505 -2.898077 7.172635 0.544996 23.668081 0.27737025E+03 0.58818715E+04 7.629336 5.918464 -0.116833 2.013413 0.999388 22.857660 64.314631 0.609903 0.473576 -1.021081 -0.019811 -0.027382 0.033607 0.047662 -0.038298 0.048753 0.000660 0.073312 -0.166202 -0.075821 -0.018463 0.094284 8.833072 6.127967 1.875136 -3.083389 8.112374 -1.816756 12.258877 -0.007970 58 C 1.806818 -1.080772 5.801416 -0.113074 31.915493 0.45553237E+03 0.10921054E+05 8.988530 7.315743 -0.235145 1.903844 0.998534 30.098443 89.657804 0.579872 0.440584 -1.041059 0.017577 -0.019108 -0.004980 0.026435 -0.011184 0.046372 0.022366 0.076318 0.028427 -0.060664 -0.008900 0.069564 9.934167 7.386330 2.081739 -2.966339 13.224650 -1.608032 9.191521 0.009096 59 C 2.527008 -0.623886 4.690797 -0.000961 34.970490 0.42683938E+03 0.99219711E+04 9.270545 6.876412 0.059848 2.037333 0.999178 26.598900 74.381635 0.634282 0.415423 -1.072033 -0.005001 -0.037263 0.005206 0.037956 -0.004597 0.010285 -0.001966 0.038599 0.029820 -0.024827 0.001687 0.023140 11.013075 7.429306 2.427143 -2.582442 17.185892 0.290030 8.424027 0.018558 60 C 2.860928 -1.516390 3.707067 -0.098640 30.026248 0.42649295E+03 0.10034822E+05 8.557350 7.040107 -0.103260 1.950218 0.999235 29.278132 85.755365 0.597352 0.435791 -1.046307 -0.016468 -0.006418 0.006973 0.019001 -0.013279 0.025460 -0.035349 0.068967 0.058928 -0.060038 0.000879 0.059159 9.311765 6.298887 0.381457 -1.789349 13.515364 2.577563 8.121045 0.011227 61 C 2.488936 6.036413 9.276535 -0.014051 35.854044 0.45782513E+03 0.10858145E+05 9.509167 7.184991 -0.070579 1.991320 0.998777 27.376605 77.979598 0.610754 0.422848 -1.064562 -0.014988 -0.031486 0.007221 0.035611 -0.004617 0.007472 0.006165 0.003325 0.073082 -0.019120 -0.007434 0.026555 11.175177 7.765028 3.581249 1.580148 16.418209 -1.650364 9.342293 0.008624 62 C 1.788576 5.268372 8.333737 -0.099106 30.618632 0.44970215E+03 0.10755140E+05 8.769114 7.293121 -0.272766 1.895766 0.998131 29.919777 89.248334 0.577407 0.443540 -1.038497 0.007316 -0.005491 0.014304 0.016979 -0.035652 -0.017685 -0.012311 0.050717 0.035261 -0.055142 0.013373 0.041769 9.598013 7.775701 3.363749 2.054757 12.456585 1.030406 8.561755 0.018846 63 C 1.464173 3.955217 8.583422 -0.009354 35.178717 0.44129533E+03 0.10380475E+05 9.397311 7.053318 -0.104859 1.981054 0.998844 27.241368 77.523373 0.615927 0.422755 -1.063581 0.023826 0.016835 0.023446 0.037427 -0.009910 -0.001365 -0.015463 -0.006527 -0.008020 -0.018379 -0.000903 0.019282 11.129622 7.712403 3.072637 3.705393 11.962228 1.842780 13.714235 0.013399 64 C 2.872826 7.449610 9.025486 0.537241 23.002366 0.28367862E+03 0.60638816E+04 7.519648 6.001643 -0.196319 1.978007 0.999281 23.405647 66.632606 0.601779 0.476151 -1.017290 -0.004826 0.046491 -0.002283 0.046796 -0.044456 -0.016650 0.016170 0.112538 -0.014767 -0.070783 -0.008673 0.079456 8.526482 5.797479 2.632996 0.224583 13.008112 -1.050685 6.773853 -0.005415 65 C 2.954521 3.503058 12.035346 0.595600 23.272786 0.24217307E+03 0.49686575E+04 7.510728 5.513154 0.073372 2.092532 0.999667 21.788789 60.480765 0.634289 0.470658 -1.021739 0.008381 -0.031646 0.048410 0.058441 -0.036911 -0.040145 0.084853 -0.129237 -0.081791 -0.087003 -0.052570 0.139573 8.877912 8.962197 0.723405 1.859406 6.421415 -3.744053 11.250123 -0.003479 66 C 0.799505 3.114704 7.547844 0.544997 23.668105 0.27737068E+03 0.58818858E+04 7.629355 5.918478 -0.116832 2.013413 0.999388 22.857697 64.314863 0.609901 0.473577 -1.021080 -0.019811 -0.015414 -0.040517 0.047662 -0.023072 -0.057545 -0.020441 0.107577 -0.063415 -0.075822 -0.018464 0.094286 8.833094 6.127983 1.732728 3.165621 9.648909 2.703874 10.722391 -0.007969 67 C 1.806818 3.393562 9.807286 -0.113074 31.915464 0.45553186E+03 0.10921060E+05 8.988609 7.315801 -0.235151 1.903842 0.998534 30.098376 89.658247 0.579861 0.440592 -1.041053 0.017576 0.013866 -0.014057 0.026435 -0.034566 -0.032871 0.011494 0.017668 -0.147521 -0.060663 -0.008898 0.069561 9.934259 7.386394 1.528069 3.286039 8.807284 -0.942400 13.609100 0.009096 68 C 2.527008 4.126944 10.758270 -0.000961 34.970449 0.42683900E+03 0.99219613E+04 9.270541 6.876410 0.059851 2.037334 0.999178 26.598889 74.381631 0.634281 0.415423 -1.072033 -0.005001 0.014123 -0.034873 0.037955 -0.006608 -0.009124 0.015796 0.014644 -0.042043 -0.024827 0.001687 0.023140 11.013067 7.429306 1.022891 3.393191 10.865653 -3.938999 14.744243 0.018558 69 C 2.860928 5.425131 10.477205 -0.098640 30.026264 0.42649357E+03 0.10034834E+05 8.557330 7.040096 -0.103260 1.950217 0.999235 29.278153 85.755243 0.597355 0.435789 -1.046308 -0.016468 -0.002830 -0.009045 0.019001 -0.015410 -0.024230 0.045365 0.051621 0.006889 -0.060039 0.000879 0.059160 9.311738 6.298872 1.358890 1.225019 11.701825 -3.624572 9.934518 0.011225 70 C 2.488936 4.702778 0.589420 -0.014051 35.854044 0.45782463E+03 0.10858131E+05 9.509168 7.184987 -0.070575 1.991321 0.998777 27.376594 77.979559 0.610754 0.422848 -1.064562 -0.014989 0.009490 -0.030878 0.035611 -0.004163 -0.007735 0.013460 -0.030667 -0.028893 -0.019120 -0.007435 0.026555 11.175182 7.765025 -3.159068 2.311380 9.682007 -2.238781 16.078513 0.008625 71 C 1.788576 5.903286 0.395675 -0.099107 30.618782 0.44970468E+03 0.10755203E+05 8.769103 7.293115 -0.272760 1.895767 0.998131 29.919801 89.248065 0.577411 0.443537 -1.038500 0.007316 -0.009642 -0.011907 0.016979 0.033140 -0.022034 0.024771 0.029136 -0.029474 -0.055142 0.013375 0.041767 9.598002 7.775696 -3.461344 1.885722 10.427814 -2.201732 10.590495 0.018844 72 C 1.464173 -1.533720 12.777578 -0.009354 35.178797 0.44129644E+03 0.10380505E+05 9.397313 7.053321 -0.104857 1.981055 0.998844 27.241414 77.523445 0.615928 0.422754 -1.063582 0.023826 -0.028722 0.002857 0.037427 0.006137 -0.007900 0.004582 0.012320 0.048523 -0.018379 -0.000903 0.019283 11.129624 7.712410 -4.745290 0.808292 14.872144 -0.162768 10.804317 0.013397 73 C 2.872826 4.213595 1.938808 0.537241 23.002312 0.28367755E+03 0.60638524E+04 7.519635 6.001630 -0.196317 1.978009 0.999281 23.405589 66.632380 0.601780 0.476151 -1.017290 -0.004827 -0.021268 0.041403 0.046796 0.036647 -0.030175 0.013083 0.061869 -0.166771 -0.070783 -0.008673 0.079456 8.526469 5.797466 -1.510986 2.167945 7.422476 -2.174160 12.359466 -0.005416 74 C 2.954521 -4.297094 10.660034 0.595602 23.272808 0.24217320E+03 0.49686622E+04 7.510739 5.513161 0.073371 2.092531 0.999667 21.788804 60.480872 0.634288 0.470659 -1.021739 0.008381 -0.026102 -0.051612 0.058441 0.053223 -0.011894 -0.088117 -0.123587 -0.064842 -0.087005 -0.052571 0.139576 8.877926 8.962205 -1.971993 -0.303213 6.800507 3.962927 10.871066 -0.003475 75 C 0.799505 -0.216627 12.567461 0.544997 23.668144 0.27737116E+03 0.58818964E+04 7.629354 5.918477 -0.116834 2.013413 0.999388 22.857692 64.314777 0.609902 0.473576 -1.021081 -0.019811 0.042796 0.006909 0.047662 0.061371 0.008791 0.019782 0.108718 -0.059989 -0.075822 -0.018463 0.094285 8.833094 6.127983 -3.607872 -0.082223 12.795645 -0.887109 7.575656 -0.007969 76 C 1.806818 -2.312790 11.679238 -0.113074 31.915600 0.45553446E+03 0.10921120E+05 8.988554 7.315761 -0.235146 1.903844 0.998534 30.098524 89.658195 0.579871 0.440584 -1.041059 0.017577 0.005241 0.019037 0.026435 0.045750 -0.013500 -0.033860 0.056409 -0.031299 -0.060663 -0.008899 0.069561 9.934194 7.386350 -3.609804 -0.319664 11.592429 2.550413 10.823803 0.009097 77 C 2.527008 -3.503058 11.838873 -0.000962 34.970569 0.42684050E+03 0.99220054E+04 9.270562 6.876423 0.059854 2.037335 0.999178 26.598945 74.381836 0.634281 0.415423 -1.072033 -0.005002 0.023140 0.029667 0.037956 0.011205 -0.001161 -0.013830 0.011237 -0.052256 -0.024826 0.001687 0.023139 11.013095 7.429321 -3.450040 -0.810742 10.363338 3.648984 15.246626 0.018557 78 C 2.860928 -3.908741 13.103669 -0.098640 30.026293 0.42649381E+03 0.10034850E+05 8.557364 7.040118 -0.103261 1.950217 0.999235 29.278179 85.755613 0.597351 0.435791 -1.046306 -0.016469 0.009248 0.002072 0.019001 0.028688 -0.001229 -0.010015 -0.009607 -0.176791 -0.060037 0.000879 0.059158 9.311780 6.298898 -1.740357 0.564328 7.237406 1.047024 14.399034 0.011226 79 O 7.343868 4.580679 12.008058 -0.433820 25.927539 0.41817846E+03 0.94333870E+04 6.879707 6.286844 0.508904 2.240548 0.997117 25.689654 65.247354 0.766064 0.354434 -1.143534 -0.025630 0.025227 -0.014428 0.038748 0.008665 0.017866 0.015222 -0.006502 0.047167 -0.020142 -0.012682 0.032824 7.235013 5.914680 -0.227148 1.931577 5.459990 -0.501435 10.330370 0.187957 80 O 6.697443 2.845299 10.819668 -0.465880 26.278775 0.44120193E+03 0.10102593E+05 6.953316 6.486639 0.542480 2.241156 0.997421 26.356856 67.784931 0.747958 0.357630 -1.139210 -0.024361 0.006782 -0.031638 0.040502 0.007451 -0.011368 0.023490 -0.054287 -0.092526 -0.043128 -0.006573 0.049701 7.183409 5.684385 -0.472093 0.389710 9.756390 -1.462863 6.109453 0.113940 81 O 6.146197 9.620608 8.695302 -0.561098 39.919378 0.63083709E+03 0.15781330E+05 9.306180 7.826926 0.122772 2.086781 0.994635 28.241080 75.694721 0.672331 0.364164 -1.135082 0.016485 -0.022318 -0.005371 0.028261 -0.059462 -0.020738 -0.014468 0.004513 0.066704 -0.076845 0.027369 0.049476 10.264786 11.924419 -2.977560 1.616371 12.681717 -1.305531 6.188221 0.039246 82 O 0.133251 8.917160 9.477102 -0.446183 30.403018 0.45437868E+03 0.10452201E+05 7.710746 6.591074 0.541067 2.260025 0.995728 25.689056 65.623990 0.742661 0.358530 -1.141646 -0.008280 -0.010216 0.004594 0.013930 0.016172 0.001075 0.008245 0.068239 0.080513 -0.051952 0.022694 0.029257 8.449094 11.947729 2.103920 1.765680 8.411116 0.980274 4.988436 0.116323 83 O 4.351276 3.767737 6.430403 -0.461514 29.049255 0.46267231E+03 0.10699809E+05 7.477869 6.640408 0.603677 2.273757 0.996698 26.036759 66.864738 0.741065 0.357394 -1.141635 0.014479 0.013207 0.022464 0.029811 0.024635 0.000489 0.001666 -0.067408 -0.048451 -0.033672 -0.016196 0.049868 8.092747 6.622684 2.505466 1.213095 9.543693 2.572740 8.111865 0.159299 84 O 4.629675 5.736286 5.484876 -0.386452 25.419653 0.38682687E+03 0.85318560E+04 6.748985 6.020743 1.081368 2.444086 0.999140 24.715985 61.459397 0.790250 0.351411 -1.149468 0.005382 0.025020 0.023665 0.034857 -0.007501 -0.006291 -0.029487 -0.011171 -0.014270 -0.031796 -0.000078 0.031875 7.161510 4.683931 -0.058915 0.925843 6.177634 -1.361467 10.622963 0.223786 85 O 7.343868 0.231594 3.672957 -0.433820 25.927606 0.41817989E+03 0.94334305E+04 6.879734 6.286868 0.508893 2.240546 0.997117 25.689618 65.247367 0.766060 0.354435 -1.143532 -0.025630 -0.025109 -0.014634 0.038749 0.011140 -0.016436 -0.016415 -0.008570 0.040972 -0.020142 -0.012681 0.032823 7.235042 5.914702 1.786377 -0.769074 9.547074 -1.858218 6.243351 0.187958 86 O 6.697443 0.070108 5.770035 -0.465882 26.278710 0.44120052E+03 0.10102553E+05 6.953307 6.486630 0.542478 2.241156 0.997421 26.356825 67.784830 0.747958 0.357630 -1.139210 -0.024362 -0.030791 0.009946 0.040504 -0.013570 -0.000770 0.020038 0.021112 0.133669 -0.043127 -0.006573 0.049700 7.183400 5.684375 0.573540 0.213987 8.288045 2.310600 7.577779 0.113937 87 O 6.146197 10.597399 0.964629 -0.561097 39.919418 0.63083781E+03 0.15781356E+05 9.306196 7.826937 0.122765 2.086778 0.994635 28.241083 75.694803 0.672330 0.364164 -1.135081 0.016484 0.006507 0.022014 0.028261 0.011772 0.061864 -0.008186 -0.034722 -0.051006 -0.076844 0.027370 0.049474 10.264804 11.924447 2.888610 1.770464 8.942237 3.464539 9.927728 0.039248 88 O 0.133251 11.626181 1.182932 -0.446179 30.402955 0.45437747E+03 0.10452170E+05 7.710753 6.591080 0.541051 2.260021 0.995728 25.688959 65.623807 0.742658 0.358532 -1.141644 -0.008280 0.009088 0.006552 0.013931 -0.007153 -0.014539 -0.036325 0.019596 -0.065399 -0.051945 0.022691 0.029254 8.449101 11.947743 0.477162 -2.704890 4.995169 0.991931 8.404393 0.116329 89 O 4.351276 11.562374 7.165813 -0.461510 29.048787 0.46266310E+03 0.10699542E+05 7.477794 6.640346 0.603701 2.273766 0.996698 26.036527 66.863963 0.741068 0.357395 -1.141635 0.014481 0.012858 -0.022671 0.029816 -0.011890 -0.021581 0.024255 -0.022554 0.086192 -0.033684 -0.016183 0.049867 8.092660 6.622615 -0.202167 -2.776303 6.241703 -0.666343 11.413661 0.159304 90 O 4.629675 9.759249 5.933763 -0.386445 25.419455 0.38682308E+03 0.85317607E+04 6.749006 6.020760 1.081345 2.444082 0.999140 24.715666 61.458778 0.790239 0.351416 -1.149462 0.005387 0.007989 -0.033507 0.034865 -0.001701 0.009616 0.020256 -0.027158 -0.062179 -0.031767 -0.000097 0.031864 7.161533 4.683944 0.831263 -0.411901 10.690731 -1.244160 6.109923 0.223786 91 O 7.343868 -4.812273 11.606925 -0.433820 25.927768 0.41818322E+03 0.94335236E+04 6.879755 6.286886 0.508894 2.240544 0.997117 25.689741 65.247726 0.766060 0.354434 -1.143533 -0.025630 -0.000118 0.029061 0.038748 -0.019804 -0.001429 0.001194 -0.034934 -0.038132 -0.020140 -0.012683 0.032824 7.235067 5.914721 -1.559233 -1.162517 8.678577 2.359677 7.111902 0.187955 92 O 6.697443 -2.915407 10.698237 -0.465881 26.278853 0.44120358E+03 0.10102641E+05 6.953332 6.486652 0.542480 2.241155 0.997421 26.356902 67.785104 0.747957 0.357630 -1.139210 -0.024361 0.024008 0.021693 0.040502 0.006120 0.012136 -0.043531 -0.019576 0.011607 -0.043128 -0.006573 0.049701 7.183426 5.684396 -0.101453 -0.603700 5.754325 -0.847744 10.111558 0.113939 93 O 6.146197 3.414043 3.984039 -0.561097 39.919405 0.63083739E+03 0.15781342E+05 9.306193 7.826934 0.122777 2.086782 0.994635 28.241074 75.694764 0.672330 0.364164 -1.135081 0.016484 0.015811 -0.016643 0.028261 0.047688 -0.041127 0.022652 -0.009661 0.024171 -0.076842 0.027367 0.049475 10.264803 11.924440 0.088965 -3.386841 6.680974 -2.159002 12.188994 0.039249 94 O 0.133251 3.088709 2.983936 -0.446179 30.402902 0.45437659E+03 0.10452144E+05 7.710742 6.591072 0.541067 2.260026 0.995728 25.688951 65.623754 0.742659 0.358532 -1.141645 -0.008281 0.001131 -0.011147 0.013932 -0.009015 0.013463 0.028077 0.005314 -0.108240 -0.051941 0.022689 0.029252 8.449088 11.947721 -2.581079 0.939209 6.693038 -1.972198 6.706505 0.116334 95 O 4.351276 8.301939 0.047754 -0.461511 29.048940 0.46266616E+03 0.10699632E+05 7.477823 6.640371 0.603697 2.273765 0.996698 26.036586 66.864194 0.741066 0.357395 -1.141634 0.014480 -0.026061 0.000202 0.029814 -0.012744 0.021087 -0.025909 -0.025410 0.077597 -0.033680 -0.016187 0.049867 8.092693 6.622641 -2.303280 1.563238 10.697795 -1.906355 6.957642 0.159303 96 O 4.629675 8.136515 2.225332 -0.386449 25.419537 0.38682473E+03 0.85318028E+04 6.749001 6.020756 1.081346 2.444081 0.999140 24.715790 61.459025 0.790242 0.351414 -1.149464 0.005386 -0.033010 0.009835 0.034862 0.009185 -0.003340 0.009221 0.023893 0.090956 -0.031777 -0.000091 0.031868 7.161527 4.683941 -0.772346 -0.513945 8.332585 2.605624 8.468054 0.223780 97 O 3.378068 12.458029 1.635912 -0.433820 25.927703 0.41818196E+03 0.94334911E+04 6.879761 6.286892 0.508876 2.240539 0.997117 25.689639 65.247522 0.766057 0.354436 -1.143531 -0.025630 0.025229 0.014429 0.038751 0.008665 -0.017866 -0.015221 -0.006512 0.047159 -0.020144 -0.012677 0.032821 7.235073 5.914726 -0.227153 -1.931596 5.460036 0.501449 10.330456 0.187952 98 O 2.731643 10.722649 2.824302 -0.465882 26.278816 0.44120290E+03 0.10102623E+05 6.953338 6.486658 0.542468 2.241153 0.997421 26.356828 67.784951 0.747955 0.357631 -1.139209 -0.024362 0.006783 0.031640 0.040505 0.007451 0.011365 -0.023493 -0.054286 -0.092511 -0.043124 -0.006576 0.049700 7.183432 5.684401 -0.472094 -0.389712 9.756424 1.462866 6.109471 0.113935 99 O 2.180397 1.743258 4.948668 -0.561097 39.919420 0.63083785E+03 0.15781357E+05 9.306197 7.826938 0.122775 2.086782 0.994635 28.241079 75.694790 0.672330 0.364164 -1.135081 0.016484 -0.022318 0.005371 0.028261 -0.059461 0.020736 0.014467 0.004515 0.066698 -0.076842 0.027367 0.049475 10.264806 11.924446 -2.977570 -1.616378 12.681739 1.305543 6.188233 0.039248 100 O 4.099051 1.039810 4.166868 -0.446180 30.402915 0.45437678E+03 0.10452149E+05 7.710743 6.591072 0.541064 2.260025 0.995728 25.688959 65.623776 0.742659 0.358531 -1.141645 -0.008280 -0.010218 -0.004594 0.013932 0.016167 -0.001075 -0.008246 0.068228 0.080501 -0.051943 0.022690 0.029253 8.449090 11.947724 2.103917 -1.765678 8.411111 -0.980268 4.988433 0.116331 101 O 0.385476 -4.109613 7.213567 -0.461510 29.048949 0.46266623E+03 0.10699633E+05 7.477822 6.640369 0.603699 2.273765 0.996698 26.036598 66.864213 0.741066 0.357395 -1.141635 0.014480 0.013205 -0.022468 0.029814 0.024634 -0.000492 -0.001657 -0.067418 -0.048431 -0.033679 -0.016189 0.049868 8.092692 6.622639 2.505444 -1.213081 9.543633 -2.572711 8.111804 0.159304 102 O 0.663875 -2.141064 8.159094 -0.386449 25.419540 0.38682466E+03 0.85318011E+04 6.749001 6.020755 1.081342 2.444080 0.999140 24.715796 61.459042 0.790243 0.351414 -1.149464 0.005385 0.025023 -0.023669 0.034862 -0.007487 0.006285 0.029477 -0.011187 -0.014291 -0.031779 -0.000089 0.031869 7.161528 4.683940 -0.058916 -0.925845 6.177649 1.361471 10.622993 0.223783 103 O 3.378068 8.108944 9.971013 -0.433823 25.927630 0.41818028E+03 0.94334366E+04 6.879711 6.286848 0.508905 2.240548 0.997117 25.689750 65.247587 0.766066 0.354433 -1.143535 -0.025629 -0.025106 0.014632 0.038746 0.011139 0.016438 0.016423 -0.008561 0.040952 -0.020135 -0.012692 0.032827 7.235018 5.914684 1.786370 0.769074 9.547035 1.858221 6.243335 0.187955 104 O 2.731643 7.947458 7.873935 -0.465882 26.278838 0.44120330E+03 0.10102631E+05 6.953320 6.486643 0.542482 2.241156 0.997421 26.356926 67.785112 0.747959 0.357629 -1.139211 -0.024360 -0.030788 -0.009945 0.040499 -0.013574 0.000765 -0.020046 0.021116 0.133663 -0.043134 -0.006568 0.049702 7.183413 5.684388 0.573545 -0.213989 8.288066 -2.310601 7.577784 0.113938 105 O 2.180397 2.720049 12.679341 -0.561098 39.919363 0.63083678E+03 0.15781322E+05 9.306183 7.826929 0.122773 2.086781 0.994635 28.241067 75.694716 0.672330 0.364164 -1.135081 0.016485 0.006507 -0.022014 0.028261 0.011772 -0.061863 0.008185 -0.034720 -0.051004 -0.076842 0.027368 0.049475 10.264790 11.924426 2.888602 -1.770459 8.942223 -3.464533 9.927720 0.039250 106 O 4.099051 3.748831 12.461038 -0.446181 30.402959 0.45437758E+03 0.10452172E+05 7.710750 6.591077 0.541058 2.260022 0.995728 25.688986 65.623857 0.742659 0.358531 -1.141645 -0.008280 0.009087 -0.006552 0.013931 -0.007153 0.014539 0.036324 0.019596 -0.065401 -0.051944 0.022691 0.029254 8.449098 11.947736 0.477163 2.704890 4.995166 -0.991928 8.404393 0.116329 107 O 0.385476 3.685024 6.478157 -0.461513 29.049202 0.46267137E+03 0.10699784E+05 7.477870 6.640409 0.603676 2.273757 0.996698 26.036702 66.864618 0.741063 0.357395 -1.141634 0.014480 0.012853 0.022671 0.029813 -0.011892 0.021579 -0.024252 -0.022531 0.086208 -0.033676 -0.016191 0.049867 8.092747 6.622684 -0.202163 2.776342 6.241765 0.666368 11.413793 0.159299 108 O 0.663875 1.881899 7.710207 -0.386450 25.419588 0.38682566E+03 0.85318259E+04 6.748992 6.020749 1.081362 2.444085 0.999140 24.715882 61.459203 0.790246 0.351412 -1.149466 0.005384 0.007986 0.033503 0.034860 -0.001698 -0.009632 -0.020254 -0.027164 -0.062226 -0.031785 -0.000086 0.031871 7.161516 4.683935 0.831261 0.411899 10.690706 1.244150 6.109908 0.223780 109 O 3.378068 3.065077 2.037045 -0.433822 25.927656 0.41818088E+03 0.94334565E+04 6.879734 6.286868 0.508899 2.240547 0.997117 25.689674 65.247484 0.766061 0.354434 -1.143533 -0.025630 -0.000119 -0.029060 0.038748 -0.019804 0.001429 -0.001195 -0.034934 -0.038141 -0.020139 -0.012686 0.032825 7.235044 5.914703 -1.559226 1.162513 8.678547 -2.359667 7.111882 0.187956 110 O 2.731643 4.961943 2.945733 -0.465883 26.278746 0.44120115E+03 0.10102569E+05 6.953306 6.486628 0.542481 2.241156 0.997421 26.356871 67.784924 0.747960 0.357629 -1.139211 -0.024361 0.024008 -0.021692 0.040502 0.006121 -0.012138 0.043532 -0.019571 0.011607 -0.043131 -0.006570 0.049701 7.183400 5.684374 -0.101451 0.603695 5.754303 0.847745 10.111523 0.113936 111 O 2.180397 -4.463307 9.659931 -0.561098 39.919418 0.63083768E+03 0.15781349E+05 9.306189 7.826931 0.122765 2.086779 0.994635 28.241091 75.694780 0.672331 0.364164 -1.135081 0.016484 0.015811 0.016642 0.028260 0.047692 0.041127 -0.022655 -0.009667 0.024173 -0.076847 0.027372 0.049475 10.264797 11.924433 0.088966 3.386839 6.680975 2.159005 12.188983 0.039245 112 O 4.099051 -4.788641 10.660034 -0.446182 30.403020 0.45437875E+03 0.10452203E+05 7.710749 6.591077 0.541055 2.260022 0.995728 25.689035 65.623947 0.742660 0.358530 -1.141646 -0.008280 0.001129 0.011145 0.013930 -0.009017 -0.013469 -0.028085 0.005315 -0.108262 -0.051955 0.022696 0.029259 8.449097 11.947734 -2.581083 -0.939211 6.693046 1.972202 6.706509 0.116321 113 O 0.385476 0.424589 13.596216 -0.461511 29.048887 0.46266504E+03 0.10699596E+05 7.477801 6.640351 0.603704 2.273766 0.996698 26.036612 66.864174 0.741069 0.357394 -1.141636 0.014480 -0.026060 -0.000203 0.029814 -0.012743 -0.021088 0.025910 -0.025410 0.077594 -0.033680 -0.016188 0.049868 8.092667 6.622621 -2.303270 -1.563235 10.697755 1.906354 6.957624 0.159302 114 O 0.663875 0.259165 11.418638 -0.386448 25.419589 0.38682571E+03 0.85318284E+04 6.749001 6.020757 1.081363 2.444086 0.999140 24.715844 61.459140 0.790244 0.351413 -1.149465 0.005385 -0.033008 -0.009835 0.034861 0.009190 0.003343 -0.009226 0.023897 0.090955 -0.031783 -0.000087 0.031870 7.161528 4.683942 -0.772347 0.513945 8.332593 -2.605626 8.468050 0.223783 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.942149 The total net atomic charge of the unit cell is -0.000006 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= 29500 The rms potential error without charges in kcal/mol is= 4.58057 The rms potential error with partial charges in kcal/mol is= 0.30881 The RRMSE value at monopole order= 0.06742 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.30282 The RRMSE value at monopole order with cloud penetration is= 0.06611 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.31383 The RRMSE value at dipole order= 0.06851 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29881 The RRMSE value at dipole order with cloud penetration= 0.06523 ****************************************************** 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.