56 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.406000 0.000000 0.000000 }, { -1.678972 10.933842 0.000000 }, { -3.490545 -3.483344 11.384905 }] Pr -2.316928 3.572913 7.772019 2.067339 Pr 7.553411 3.877585 3.612886 2.067339 H 1.319026 3.441771 2.841672 0.401763 H -3.174554 7.165849 8.091252 0.395863 H -2.564201 -0.707117 7.585762 0.143429 H 1.358211 5.902062 10.238445 0.155668 H 0.899412 3.885832 7.225999 0.136117 H -3.044710 6.975408 10.779228 0.401771 H 3.917457 4.008727 8.543233 0.401763 H 8.411037 0.284649 3.293653 0.395863 H -2.605316 8.157615 3.799143 0.143429 H 3.878272 1.548436 1.146460 0.155669 H 4.337071 3.564666 4.158906 0.136117 H 8.281193 0.475090 0.605677 0.401772 C -2.231825 -1.124645 6.824112 -0.217718 C -1.209766 5.461932 9.707908 0.605864 C 1.301169 3.655340 5.259826 -0.149971 C -2.460964 6.465579 5.791501 0.672941 C 0.834454 6.520096 10.694980 -0.203045 C -0.126566 3.549988 4.846554 0.661345 C -0.570936 6.499418 10.573161 -0.147280 C 1.592506 3.816987 6.611214 -0.212517 C -3.442872 8.514843 6.916330 0.318307 C -1.356505 7.422863 11.260810 0.301623 C 2.337364 3.573742 4.336510 0.325126 C -2.949303 7.877893 5.767593 -0.158325 C -2.937692 8.575143 4.560793 -0.217720 C 6.446249 1.988566 1.676997 0.605864 C 3.935314 3.795158 6.125079 -0.149971 C 7.697447 0.984919 5.593404 0.672941 C 4.402029 0.930402 0.689925 -0.203046 C 5.363049 3.900510 6.538351 0.661345 C 5.807419 0.951080 0.811744 -0.147280 C 3.643977 3.633511 4.773691 -0.212518 C 8.679355 -1.064345 4.468575 0.318307 C 6.592988 0.027635 0.124095 0.301622 C 2.899119 3.876756 7.048395 0.325125 C 8.185786 -0.427395 5.617312 -0.158327 O -2.466912 5.337295 9.682862 -0.654339 O 2.125375 3.430083 2.994230 -0.491764 O -3.493171 7.919172 8.141346 -0.498130 O -0.393516 3.519557 3.598768 -0.631890 O -1.047841 3.510694 5.700422 -0.726602 O -2.384999 5.898075 6.920884 -0.637722 O -0.466548 4.702349 9.010014 -0.662293 O -2.152142 5.926570 4.687165 -0.700534 O -1.032612 -3.351577 11.218685 -0.495021 O 7.703395 2.113203 1.702043 -0.654339 O 3.111108 4.020415 8.390675 -0.491764 O 8.729654 -0.468674 3.243559 -0.498130 O 5.629999 3.930941 7.786137 -0.631890 O 6.284324 3.939804 5.684483 -0.726602 O 7.621482 1.552423 4.464021 -0.637722 O 5.703031 2.748149 2.374891 -0.662293 O 7.388625 1.523928 6.697740 -0.700534 O 6.269095 10.802075 0.166220 -0.495021 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 Pr -2.316928 3.572913 7.772019 2.067339 142.308323 0.34088929E+04 0.12005707E+06 17.879829 15.529040 2.619861 2.451212 0.999656 88.283601 216.388152 0.655578 0.265282 -1.330609 -0.012097 0.012370 -0.030978 0.035482 -0.035573 -0.078725 -0.138821 -0.046358 0.061414 -0.170425 0.009038 0.161387 20.976979 19.175727 2.962209 3.237743 24.224457 5.951220 19.530753 0.000005 2 Pr 7.553411 3.877585 3.612886 2.067339 142.308298 0.34088922E+04 0.12005704E+06 17.879826 15.529038 2.619861 2.451212 0.999656 88.283600 216.388140 0.655578 0.265282 -1.330609 0.012097 -0.012370 0.030978 0.035482 -0.035573 -0.078725 -0.138822 -0.046358 0.061413 -0.170425 0.009038 0.161387 20.976976 19.175723 2.962208 3.237742 24.224453 5.951219 19.530751 0.000005 3 H 1.319026 3.441771 2.841672 0.401763 0.455235 0.25888484E+01 0.19373288E+02 1.015540 0.968369 -1.208345 2.461446 0.999984 2.150366 5.441133 0.602564 1.358332 -0.691077 -0.018446 -0.002659 -0.014407 0.023556 0.001162 0.010080 0.003548 0.008629 0.049443 -0.012983 -0.008050 0.021033 1.037049 1.308547 -0.001529 0.083957 0.838143 0.014406 0.964456 -0.000001 4 H -3.174554 7.165849 8.091252 0.395863 0.412729 0.23570470E+01 0.17547846E+02 1.016403 0.974454 -1.225702 2.443258 0.999946 2.356366 6.313152 0.544584 1.510727 -0.660752 0.006081 -0.017804 0.006482 0.019899 -0.000418 0.000275 -0.009142 -0.004624 0.016801 -0.007096 -0.005109 0.012205 1.041755 0.903228 -0.159484 0.033322 1.251280 -0.063580 0.970757 0.000000 5 H -2.564201 -0.707117 7.585762 0.143429 1.142489 0.85709341E+01 0.84834568E+02 1.754851 1.675161 -1.091861 2.381752 0.997266 3.306685 9.024496 0.504017 1.227768 -0.722822 -0.016618 0.010613 0.031090 0.036816 -0.005819 -0.006947 -0.002757 0.005112 0.043048 -0.014867 -0.001781 0.016648 1.771915 1.496459 -0.217726 -0.226013 1.856768 0.218650 1.962518 -0.000004 6 H 1.358211 5.902062 10.238445 0.155668 1.001170 0.70894279E+01 0.67609069E+02 1.662107 1.564043 -1.172178 2.356917 0.996091 3.308934 9.166201 0.496358 1.293950 -0.706119 0.021555 -0.023615 -0.018069 0.036725 -0.003395 -0.000097 0.004016 0.007087 -0.011862 -0.007271 0.000128 0.007143 1.706371 1.679338 -0.252604 -0.189001 1.754363 0.418005 1.685411 -0.000001 7 H 0.899412 3.885832 7.225999 0.136117 1.105312 0.77898538E+01 0.76832973E+02 1.830348 1.675876 -1.414096 2.218144 0.993132 3.751438 10.923645 0.459306 1.352029 -0.691378 -0.017862 0.009254 0.025279 0.032307 -0.001353 0.001087 0.000005 0.000645 0.027279 -0.005968 -0.003213 0.009182 1.931244 2.372575 -0.137243 -0.506434 1.441503 0.171152 1.979654 -0.000001 8 H -3.044710 6.975408 10.779228 0.401771 0.463098 0.26845672E+01 0.20391775E+02 1.055130 1.008560 -1.212953 2.467332 0.999986 2.191628 5.694946 0.567499 1.420890 -0.679354 -0.019026 -0.013340 -0.011820 0.026071 0.004570 0.005461 0.004274 0.027836 -0.032058 -0.014112 -0.007050 0.021162 1.078368 1.093507 0.135306 0.125694 1.064190 0.167627 1.077406 -0.000000 9 H 3.917457 4.008727 8.543233 0.401763 0.455234 0.25888481E+01 0.19373286E+02 1.015540 0.968369 -1.208345 2.461446 0.999984 2.150366 5.441134 0.602564 1.358333 -0.691077 0.018446 0.002659 0.014407 0.023556 0.001163 0.010080 0.003548 0.008629 0.049443 -0.012983 -0.008050 0.021033 1.037049 1.308547 -0.001529 0.083957 0.838143 0.014406 0.964456 -0.000001 10 H 8.411037 0.284649 3.293653 0.395863 0.412729 0.23570470E+01 0.17547846E+02 1.016403 0.974454 -1.225702 2.443258 0.999946 2.356366 6.313152 0.544584 1.510727 -0.660752 -0.006081 0.017804 -0.006482 0.019899 -0.000418 0.000275 -0.009142 -0.004624 0.016801 -0.007096 -0.005109 0.012205 1.041755 0.903228 -0.159484 0.033322 1.251280 -0.063580 0.970757 0.000000 11 H -2.605316 8.157615 3.799143 0.143429 1.142486 0.85709067E+01 0.84834218E+02 1.754847 1.675158 -1.091859 2.381753 0.997266 3.306681 9.024477 0.504018 1.227767 -0.722823 0.016618 -0.010613 -0.031090 0.036816 -0.005819 -0.006947 -0.002757 0.005112 0.043048 -0.014867 -0.001781 0.016648 1.771911 1.496456 -0.217725 -0.226012 1.856764 0.218649 1.962514 -0.000004 12 H 3.878272 1.548436 1.146460 0.155669 1.001169 0.70894195E+01 0.67608969E+02 1.662106 1.564042 -1.172177 2.356918 0.996091 3.308932 9.166194 0.496358 1.293950 -0.706119 -0.021555 0.023615 0.018069 0.036725 -0.003395 -0.000097 0.004016 0.007087 -0.011862 -0.007271 0.000128 0.007143 1.706369 1.679337 -0.252603 -0.189001 1.754361 0.418004 1.685409 -0.000001 13 H 4.337071 3.564666 4.158906 0.136117 1.105311 0.77898451E+01 0.76832864E+02 1.830347 1.675875 -1.414095 2.218145 0.993132 3.751436 10.923637 0.459306 1.352029 -0.691378 0.017862 -0.009254 -0.025279 0.032307 -0.001353 0.001087 0.000005 0.000645 0.027279 -0.005968 -0.003213 0.009182 1.931243 2.372573 -0.137243 -0.506434 1.441502 0.171152 1.979653 -0.000001 14 H 8.281193 0.475090 0.605677 0.401772 0.463098 0.26845673E+01 0.20391777E+02 1.055130 1.008560 -1.212953 2.467332 0.999986 2.191628 5.694947 0.567499 1.420890 -0.679354 0.019026 0.013340 0.011820 0.026071 0.004570 0.005461 0.004274 0.027836 -0.032058 -0.014112 -0.007050 0.021162 1.078368 1.093507 0.135306 0.125694 1.064190 0.167627 1.077406 -0.000000 15 C -2.231825 -1.124645 6.824112 -0.217718 39.205238 0.46748467E+03 0.11229493E+05 10.089227 7.271167 -0.184382 1.899582 0.999204 31.050852 91.227156 0.601231 0.424104 -1.055794 -0.022603 0.032012 -0.022599 0.045237 0.006577 -0.013571 -0.006437 0.071001 0.110471 -0.054817 0.010307 0.044510 12.441131 6.521953 -4.129655 0.138565 19.902800 -4.074659 10.898639 -0.000009 16 C -1.209766 5.461932 9.707908 0.605864 25.193023 0.26633407E+03 0.56116316E+04 7.993509 5.812774 -0.171633 1.987366 0.999563 22.998284 65.290862 0.611044 0.475742 -1.016131 -0.005346 -0.021137 -0.028776 0.036103 -0.035146 -0.014420 -0.102100 0.010787 0.091307 -0.113316 0.002242 0.111073 9.768061 9.839303 1.416418 1.925594 9.359136 5.117301 10.105745 -0.000000 17 C 1.301169 3.655340 5.259826 -0.149971 41.632693 0.47287923E+03 0.11242021E+05 10.249520 7.107485 0.134385 2.030986 0.999401 28.486550 79.740209 0.643130 0.400602 -1.085209 0.009292 0.014113 0.057687 0.060110 -0.004766 0.018198 0.005905 -0.039081 0.029956 -0.033301 0.012954 0.020347 13.215263 22.910184 0.517281 0.904404 5.334218 1.156437 11.401387 -0.000004 18 C -2.460964 6.465579 5.791501 0.672941 22.398557 0.23899210E+03 0.49080842E+04 7.443927 5.544139 -0.183210 2.005660 0.999083 21.828293 61.469149 0.618389 0.482298 -1.011199 0.053753 -0.055557 -0.001547 0.077320 0.044995 -0.003802 -0.005952 0.180112 -0.113709 -0.082267 -0.037519 0.119785 9.026426 5.087403 -2.744209 -0.143286 13.744455 -0.354553 8.247421 -0.000002 19 C 0.834454 6.520096 10.694980 -0.203045 38.456661 0.47755563E+03 0.11530570E+05 9.993696 7.386331 -0.165784 1.911911 0.998943 30.804444 90.681621 0.592126 0.428415 -1.053322 -0.031953 -0.028266 -0.025687 0.049797 -0.017374 -0.006929 -0.020313 0.038448 -0.000599 -0.037987 0.011936 0.026051 11.853106 13.916400 2.386820 3.544868 10.486884 5.589618 11.156033 -0.000005 20 C -0.126566 3.549988 4.846554 0.661345 22.969233 0.24150696E+03 0.49791712E+04 7.600846 5.590705 -0.194382 2.000907 0.999246 22.046155 62.467907 0.612130 0.485327 -1.008311 -0.058637 -0.010673 -0.006289 0.059931 -0.005580 -0.018089 0.013932 -0.214734 -0.090313 -0.097206 -0.026716 0.123923 9.345232 15.594278 0.556470 0.452243 4.502462 0.450803 7.938957 -0.000001 21 C -0.570936 6.499418 10.573161 -0.147280 42.626688 0.49369010E+03 0.11882256E+05 10.441675 7.311083 0.059637 2.003448 0.999280 28.972955 82.017777 0.626789 0.406013 -1.079897 0.063358 -0.002438 -0.002097 0.063439 0.004457 0.002502 0.000350 0.033339 -0.018845 -0.014114 -0.006519 0.020633 13.126942 13.700720 2.224349 3.526230 12.615731 7.458537 13.064375 -0.000001 22 C 1.592506 3.816987 6.611214 -0.212517 39.160668 0.48059048E+03 0.11648013E+05 10.167044 7.434141 -0.256625 1.881947 0.998592 31.160707 92.572208 0.586019 0.431239 -1.049267 -0.027338 0.015018 -0.030312 0.043494 -0.013775 -0.011815 0.007413 -0.090324 0.068581 -0.060014 0.019303 0.040711 12.215467 19.333510 0.121001 2.105389 5.431689 1.393127 11.881200 -0.000008 23 C -3.442872 8.514843 6.916330 0.318307 29.964096 0.33355299E+03 0.73225390E+04 8.526700 6.207552 0.031528 2.034619 0.999426 24.239202 66.839534 0.644024 0.433219 -1.056126 -0.008697 -0.031323 0.090198 0.095877 -0.007110 -0.009127 -0.027140 -0.014497 0.131052 -0.037548 -0.017237 0.054785 10.330260 5.477695 -3.284735 -0.114757 15.121873 -2.535098 10.391212 -0.000002 24 C -1.356505 7.422863 11.260810 0.301623 30.510315 0.34968760E+03 0.77784068E+04 8.646412 6.384248 -0.033068 2.007269 0.999509 24.802128 69.146597 0.629978 0.437090 -1.052362 -0.096341 0.012999 -0.007370 0.097493 -0.001613 0.006366 0.013935 0.077358 -0.099501 -0.043014 -0.012710 0.055724 10.208900 11.903954 0.706793 1.877107 9.243385 4.785495 9.479362 -0.000001 25 C 2.337364 3.573742 4.336510 0.325126 29.962715 0.33003942E+03 0.72245785E+04 8.538509 6.186608 0.043922 2.043180 0.999482 24.033676 66.127524 0.643411 0.434881 -1.055359 0.000561 -0.017980 -0.094434 0.096132 -0.004551 0.001706 0.016564 0.017540 0.150288 -0.038024 -0.015233 0.053257 10.309602 15.926922 0.072079 0.573381 4.468904 0.967524 10.532981 -0.000002 26 C -2.949303 7.877893 5.767593 -0.158325 42.425248 0.49217537E+03 0.11820258E+05 10.391744 7.262328 0.078090 2.005896 0.999355 28.975265 81.564599 0.634652 0.401849 -1.084190 0.011718 0.033578 -0.050528 0.061789 0.001356 0.004296 -0.024414 0.022756 0.017767 -0.030956 0.008169 0.022786 13.395304 6.754264 -4.835654 -0.422147 22.164665 -2.261342 11.266982 -0.000003 27 C -2.937692 8.575143 4.560793 -0.217720 39.205294 0.46748546E+03 0.11229517E+05 10.089238 7.271174 -0.184383 1.899581 0.999204 31.050873 91.227235 0.601230 0.424104 -1.055794 0.022603 -0.032012 0.022599 0.045237 0.006577 -0.013571 -0.006437 0.071001 0.110471 -0.054817 0.010307 0.044509 12.441145 6.521960 -4.129660 0.138566 19.902826 -4.074666 10.898649 -0.000010 28 C 6.446249 1.988566 1.676997 0.605864 25.193024 0.26633407E+03 0.56116319E+04 7.993509 5.812774 -0.171633 1.987366 0.999563 22.998285 65.290868 0.611044 0.475742 -1.016131 0.005346 0.021137 0.028776 0.036103 -0.035146 -0.014420 -0.102100 0.010787 0.091307 -0.113316 0.002242 0.111073 9.768062 9.839303 1.416419 1.925594 9.359137 5.117301 10.105746 -0.000000 29 C 3.935314 3.795158 6.125079 -0.149971 41.632681 0.47287907E+03 0.11242016E+05 10.249519 7.107484 0.134385 2.030986 0.999401 28.486545 79.740193 0.643130 0.400602 -1.085209 -0.009292 -0.014114 -0.057687 0.060111 -0.004766 0.018198 0.005905 -0.039081 0.029956 -0.033301 0.012955 0.020347 13.215261 22.910180 0.517281 0.904402 5.334217 1.156437 11.401385 -0.000003 30 C 7.697447 0.984919 5.593404 0.672941 22.398556 0.23899209E+03 0.49080839E+04 7.443927 5.544138 -0.183210 2.005660 0.999083 21.828294 61.469154 0.618389 0.482298 -1.011199 -0.053753 0.055557 0.001547 0.077320 0.044995 -0.003802 -0.005952 0.180112 -0.113710 -0.082267 -0.037519 0.119785 9.026426 5.087402 -2.744209 -0.143286 13.744454 -0.354554 8.247421 -0.000002 31 C 4.402029 0.930402 0.689925 -0.203046 38.456687 0.47755603E+03 0.11530583E+05 9.993701 7.386335 -0.165785 1.911910 0.998943 30.804456 90.681666 0.592126 0.428415 -1.053322 0.031953 0.028266 0.025688 0.049797 -0.017374 -0.006929 -0.020313 0.038448 -0.000598 -0.037987 0.011936 0.026051 11.853111 13.916408 2.386822 3.544871 10.486888 5.589620 11.156038 -0.000006 32 C 5.363049 3.900510 6.538351 0.661345 22.969230 0.24150692E+03 0.49791702E+04 7.600846 5.590705 -0.194382 2.000907 0.999246 22.046153 62.467903 0.612130 0.485327 -1.008311 0.058637 0.010673 0.006289 0.059931 -0.005580 -0.018089 0.013932 -0.214734 -0.090313 -0.097206 -0.026716 0.123923 9.345232 15.594278 0.556470 0.452242 4.502462 0.450803 7.938957 -0.000001 33 C 5.807419 0.951080 0.811744 -0.147280 42.626691 0.49369011E+03 0.11882257E+05 10.441676 7.311083 0.059636 2.003448 0.999280 28.972956 82.017786 0.626789 0.406013 -1.079897 -0.063358 0.002438 0.002097 0.063439 0.004457 0.002502 0.000350 0.033339 -0.018846 -0.014114 -0.006519 0.020633 13.126943 13.700721 2.224350 3.526230 12.615732 7.458538 13.064376 -0.000001 34 C 3.643977 3.633511 4.773691 -0.212518 39.160684 0.48059074E+03 0.11648020E+05 10.167047 7.434143 -0.256625 1.881947 0.998592 31.160714 92.572231 0.586019 0.431239 -1.049267 0.027338 -0.015018 0.030312 0.043494 -0.013775 -0.011815 0.007413 -0.090325 0.068580 -0.060015 0.019303 0.040711 12.215469 19.333514 0.121001 2.105390 5.431691 1.393127 11.881203 -0.000009 35 C 8.679355 -1.064345 4.468575 0.318307 29.964079 0.33355278E+03 0.73225331E+04 8.526695 6.207549 0.031529 2.034620 0.999426 24.239195 66.839505 0.644024 0.433219 -1.056126 0.008697 0.031323 -0.090198 0.095877 -0.007110 -0.009127 -0.027140 -0.014497 0.131052 -0.037548 -0.017237 0.054785 10.330254 5.477693 -3.284732 -0.114758 15.121862 -2.535096 10.391208 -0.000002 36 C 6.592988 0.027635 0.124095 0.301622 30.510330 0.34968780E+03 0.77784124E+04 8.646416 6.384250 -0.033068 2.007268 0.999509 24.802136 69.146629 0.629977 0.437090 -1.052362 0.096341 -0.012999 0.007370 0.097493 -0.001613 0.006366 0.013935 0.077358 -0.099502 -0.043014 -0.012710 0.055724 10.208904 11.903958 0.706794 1.877108 9.243389 4.785497 9.479366 -0.000001 37 C 2.899119 3.876756 7.048395 0.325125 29.962736 0.33003967E+03 0.72245855E+04 8.538514 6.186611 0.043921 2.043180 0.999482 24.033686 66.127567 0.643411 0.434881 -1.055359 -0.000561 0.017980 0.094434 0.096132 -0.004551 0.001706 0.016564 0.017540 0.150288 -0.038024 -0.015233 0.053257 10.309609 15.926934 0.072079 0.573381 4.468906 0.967525 10.532987 -0.000003 38 C 8.185786 -0.427395 5.617312 -0.158327 42.425326 0.49217634E+03 0.11820288E+05 10.391759 7.262338 0.078087 2.005895 0.999355 28.975294 81.564727 0.634652 0.401850 -1.084190 -0.011718 -0.033578 0.050528 0.061789 0.001356 0.004296 -0.024414 0.022757 0.017767 -0.030956 0.008169 0.022786 13.395325 6.754273 -4.835662 -0.422147 22.164704 -2.261348 11.266999 -0.000003 39 O -2.466912 5.337295 9.682862 -0.654339 34.834264 0.54350286E+03 0.13124163E+05 8.472144 7.206825 0.393535 2.150331 0.996450 29.094528 77.090920 0.707814 0.358358 -1.137495 0.006229 0.075147 0.033795 0.082632 -0.012113 0.005490 -0.061547 0.127596 -0.022996 -0.100985 0.029743 0.071243 9.456844 12.410536 1.584334 1.957263 7.394723 1.590751 8.565272 -0.000005 40 O 2.125375 3.430083 2.994230 -0.491764 21.203382 0.29444513E+03 0.61066395E+04 5.954631 5.168727 0.573614 2.287175 0.999223 24.260772 59.788856 0.867989 0.340247 -1.151073 0.029924 -0.006445 0.095064 0.099871 0.002317 0.101077 0.031948 0.130542 0.251276 -0.114554 -0.047234 0.161788 6.313435 6.676788 -0.080444 0.814566 3.862550 0.744924 8.400968 -0.000009 41 O -3.493171 7.919172 8.141346 -0.498130 24.597454 0.34262256E+03 0.73928695E+04 6.699521 5.649320 0.312916 2.191633 0.998789 24.960700 63.097144 0.812646 0.349307 -1.141572 0.001676 0.053339 -0.081462 0.097386 -0.035627 0.013653 -0.097272 -0.128486 0.068934 -0.087598 -0.054616 0.142214 7.435301 4.610265 -1.272065 0.680704 8.336319 -3.077006 9.359320 -0.000004 42 O -0.393516 3.519557 3.598768 -0.631890 32.231797 0.51622381E+03 0.12271757E+05 7.973816 6.978988 0.508178 2.203981 0.997848 28.082626 73.160419 0.728214 0.353817 -1.144312 0.066021 -0.035590 0.006645 0.075297 -0.006875 0.005090 0.017068 -0.107711 0.154465 -0.080330 0.019832 0.060498 8.644947 10.134214 0.395017 1.616375 5.477681 0.672690 10.322946 -0.000005 43 O -1.047841 3.510694 5.700422 -0.726602 51.195759 0.81847238E+03 0.21936513E+05 11.151895 9.037233 -0.147562 1.942663 0.997220 31.887706 89.581117 0.610723 0.374195 -1.123081 0.077064 0.002643 -0.044002 0.088780 0.006858 -0.045564 0.011173 -0.117722 -0.168842 -0.091775 0.003802 0.087973 13.343761 20.678581 0.201766 -4.999633 8.738323 0.698194 10.614379 0.000001 44 O -2.384999 5.898075 6.920884 -0.637722 39.770486 0.64532527E+03 0.16245762E+05 9.346019 7.958306 0.096610 2.064499 0.996321 29.056578 78.284747 0.661075 0.368039 -1.131379 0.020953 0.063425 -0.023956 0.070963 0.036922 0.004627 -0.014073 0.125220 0.054602 -0.083929 0.020331 0.063599 10.519569 6.718822 -1.599670 1.568109 12.660860 -3.541522 12.179025 0.000000 45 O -0.466548 4.702349 9.010014 -0.662293 38.117090 0.56672757E+03 0.13818170E+05 9.023994 7.361142 0.442706 2.164650 0.996571 29.222219 77.608332 0.700620 0.358548 -1.138227 0.073646 0.089437 0.041719 0.123139 -0.052763 -0.039634 -0.008141 0.012072 0.115042 -0.081463 0.016580 0.064883 10.359629 9.129522 -2.176669 -1.772948 10.345560 5.159348 11.603805 -0.000001 46 O -2.152142 5.926570 4.687165 -0.700534 39.208133 0.61650298E+03 0.15352684E+05 9.176750 7.680814 0.210440 2.073344 0.997819 30.053505 80.683309 0.685404 0.358848 -1.137903 0.081194 0.074954 0.078355 0.135463 0.028474 -0.019738 0.034638 0.087448 -0.078373 -0.072233 0.005942 0.066292 10.500534 7.012851 -2.051314 -1.438491 14.425820 4.278657 10.062930 -0.000007 47 O -1.032612 -3.351577 11.218685 -0.495021 22.174860 0.30728934E+03 0.64480498E+04 6.157969 5.281811 0.330765 2.200354 0.998699 24.618631 61.232476 0.857385 0.340447 -1.149720 0.096984 0.003373 0.003771 0.097116 0.048712 0.063740 0.044507 0.177204 -0.233198 -0.113236 -0.049126 0.162362 6.640174 9.621316 0.436165 1.146698 4.810615 1.018988 5.488590 -0.000002 48 O 7.703395 2.113203 1.702043 -0.654339 34.834282 0.54350321E+03 0.13124174E+05 8.472148 7.206828 0.393535 2.150331 0.996450 29.094531 77.090941 0.707813 0.358358 -1.137495 -0.006229 -0.075147 -0.033795 0.082632 -0.012113 0.005490 -0.061547 0.127596 -0.022996 -0.100985 0.029743 0.071243 9.456849 12.410542 1.584335 1.957265 7.394727 1.590752 8.565277 -0.000005 49 O 3.111108 4.020415 8.390675 -0.491764 21.203390 0.29444529E+03 0.61066436E+04 5.954633 5.168728 0.573613 2.287174 0.999223 24.260774 59.788869 0.867989 0.340247 -1.151073 -0.029924 0.006445 -0.095064 0.099871 0.002318 0.101077 0.031948 0.130542 0.251276 -0.114554 -0.047234 0.161788 6.313438 6.676790 -0.080445 0.814566 3.862551 0.744924 8.400972 -0.000009 50 O 8.729654 -0.468674 3.243559 -0.498130 24.597438 0.34262230E+03 0.73928621E+04 6.699518 5.649317 0.312917 2.191634 0.998789 24.960695 63.097119 0.812646 0.349307 -1.141572 -0.001676 -0.053339 0.081462 0.097386 -0.035627 0.013653 -0.097272 -0.128486 0.068934 -0.087599 -0.054616 0.142214 7.435297 4.610263 -1.272064 0.680703 8.336314 -3.077004 9.359315 -0.000004 51 O 5.629999 3.930941 7.786137 -0.631890 32.231802 0.51622393E+03 0.12271760E+05 7.973817 6.978989 0.508178 2.203981 0.997848 28.082626 73.160424 0.728214 0.353817 -1.144312 -0.066021 0.035590 -0.006645 0.075297 -0.006876 0.005090 0.017068 -0.107711 0.154465 -0.080330 0.019832 0.060498 8.644949 10.134217 0.395016 1.616375 5.477682 0.672690 10.322947 -0.000006 52 O 6.284324 3.939804 5.684483 -0.726602 51.195758 0.81847234E+03 0.21936512E+05 11.151894 9.037232 -0.147562 1.942663 0.997220 31.887706 89.581115 0.610723 0.374195 -1.123081 -0.077064 -0.002643 0.044002 0.088780 0.006858 -0.045564 0.011173 -0.117722 -0.168842 -0.091775 0.003802 0.087973 13.343761 20.678580 0.201766 -4.999633 8.738323 0.698194 10.614379 0.000001 53 O 7.621482 1.552423 4.464021 -0.637722 39.770485 0.64532520E+03 0.16245759E+05 9.346019 7.958305 0.096610 2.064499 0.996321 29.056576 78.284740 0.661075 0.368039 -1.131379 -0.020953 -0.063425 0.023956 0.070963 0.036922 0.004627 -0.014073 0.125220 0.054602 -0.083929 0.020331 0.063599 10.519569 6.718822 -1.599670 1.568109 12.660860 -3.541523 12.179026 0.000000 54 O 5.703031 2.748149 2.374891 -0.662293 38.117080 0.56672739E+03 0.13818164E+05 9.023992 7.361141 0.442707 2.164651 0.996571 29.222216 77.608319 0.700620 0.358548 -1.138227 -0.073646 -0.089437 -0.041719 0.123139 -0.052763 -0.039634 -0.008141 0.012072 0.115042 -0.081463 0.016580 0.064883 10.359627 9.129520 -2.176669 -1.772948 10.345558 5.159346 11.603803 -0.000002 55 O 7.388625 1.523928 6.697740 -0.700534 39.208146 0.61650321E+03 0.15352691E+05 9.176753 7.680817 0.210440 2.073344 0.997819 30.053506 80.683320 0.685403 0.358848 -1.137903 -0.081194 -0.074954 -0.078355 0.135463 0.028474 -0.019738 0.034638 0.087448 -0.078373 -0.072234 0.005942 0.066292 10.500538 7.012853 -2.051315 -1.438492 14.425827 4.278659 10.062933 -0.000007 56 O 6.269095 10.802075 0.166220 -0.495021 22.174866 0.30728946E+03 0.64480530E+04 6.157971 5.281812 0.330765 2.200354 0.998699 24.618632 61.232485 0.857385 0.340447 -1.149719 -0.096984 -0.003373 -0.003771 0.097116 0.048712 0.063740 0.044507 0.177204 -0.233199 -0.113236 -0.049126 0.162362 6.640175 9.621319 0.436165 1.146698 4.810616 1.018989 5.488591 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000149 The total net atomic charge of the unit cell is 0.000004 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 115443 The rms potential error without charges in kcal/mol is= 9.16585 The rms potential error with partial charges in kcal/mol is= 2.13150 The RRMSE value at monopole order= 0.23255 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.12237 The RRMSE value at monopole order with cloud penetration is= 0.23155 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.53878 The RRMSE value at dipole order= 0.05878 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.53475 The RRMSE value at dipole order with cloud penetration= 0.05834 ****************************************************** 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.