60 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.398000 0.000000 0.000000 }, { -3.516554 9.266162 0.000000 }, { -1.615492 -1.457848 11.212803 }] Pr -0.030676 4.348387 5.439555 2.073893 Pr 4.296630 3.459927 5.773248 2.073892 H 7.317568 3.578198 0.829747 0.112112 H 5.598268 1.249598 9.895299 0.144797 H -0.242604 -0.471068 10.443605 0.130043 H 1.504673 1.885156 1.315262 0.114330 H 4.525451 7.057849 7.441937 0.145579 H -1.367059 8.436144 6.034731 0.134844 H -0.302399 1.605490 8.063127 0.137730 H -3.051614 4.230116 10.383056 0.112112 H -1.332314 6.558716 1.317504 0.144797 H 4.508558 8.279382 0.769198 0.130043 H 2.761281 5.923158 9.897541 0.114329 H -0.259497 0.750465 3.770866 0.145579 H 5.633013 -0.627830 5.178072 0.134844 H 4.568353 6.202824 3.149676 0.137730 C -0.165922 3.458978 2.651828 0.595028 C -0.241654 2.855417 1.307413 -0.050556 C 8.027640 3.076209 0.500091 -0.086044 C 6.346810 1.094466 10.425664 -0.210632 C -2.015894 0.354412 9.945756 0.285775 C -0.926207 0.076805 10.755321 -0.233729 C 0.757296 2.063505 0.791624 -0.075863 C -0.958639 -0.301212 7.918481 0.281506 C -4.251838 7.743402 7.343265 -0.210888 C -3.092345 7.539010 6.613311 -0.009889 C -2.808691 6.222772 5.975303 0.668212 C 1.344157 -0.686381 6.476515 -0.141941 C 1.054317 0.549578 6.997910 0.016229 C -0.103802 0.764255 7.720015 -0.228542 C 2.011161 1.666280 6.754593 0.637449 C 4.431876 4.349336 8.560975 0.595029 C 4.507608 4.952897 9.905390 -0.050556 C -3.761686 4.732105 10.712712 -0.086044 C -2.080856 6.713848 0.787139 -0.210632 C 6.281848 7.453902 1.267047 0.285775 C 5.192161 7.731509 0.457482 -0.233728 C 3.508658 5.744809 10.421179 -0.075862 C 5.224593 8.109526 3.294322 0.281506 C 8.517792 0.064912 3.869538 -0.210888 C 7.358299 0.269304 4.599492 -0.009889 C 7.074645 1.585542 5.237500 0.668212 C 2.921797 8.494695 4.736288 -0.141942 C 3.211637 7.258736 4.214893 0.016229 C 4.369756 7.044059 3.492788 -0.228542 C 2.254793 6.142034 4.458210 0.637449 O 0.819781 3.167536 3.389630 -0.667074 O -1.051177 4.236848 3.068944 -0.620549 O 5.691773 5.361060 5.960726 -0.698932 O -1.676725 6.054722 5.471848 -0.669955 O 1.583538 2.814407 6.440634 -0.747203 O 3.260169 1.442037 6.854386 -0.598777 O 7.253399 -0.142704 8.666375 -0.226952 O 3.446173 4.640778 7.823173 -0.667075 O 5.317131 3.571466 8.143859 -0.620549 O -1.425819 2.447254 5.252077 -0.698932 O 5.942679 1.753592 5.740955 -0.669955 O 2.682416 4.993907 4.772169 -0.747204 O 1.005785 6.366277 4.358417 -0.598777 O -2.987445 7.951018 2.546428 -0.226952 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 -0.030676 4.348387 5.439555 2.073893 148.452691 0.36039392E+04 0.12861837E+06 18.313696 15.990513 2.597625 2.445827 0.999515 88.374812 217.575834 0.645063 0.266059 -1.330523 0.002232 -0.023535 -0.051796 0.056936 0.034221 0.040155 0.008615 0.000257 0.082812 -0.055376 -0.005917 0.061293 20.732639 22.535211 1.106943 0.762569 23.866623 -0.083621 15.796085 -0.000050 2 Pr 4.296630 3.459927 5.773248 2.073892 148.452906 0.36039458E+04 0.12861866E+06 18.313716 15.990530 2.597625 2.445827 0.999515 88.374846 217.575991 0.645062 0.266059 -1.330523 -0.002232 0.023535 0.051795 0.056935 0.034220 0.040154 0.008615 0.000256 0.082813 -0.055375 -0.005917 0.061293 20.732663 22.535236 1.106949 0.762568 23.866651 -0.083620 15.796103 -0.000048 3 H 7.317568 3.578198 0.829747 0.112112 1.209604 0.90761029E+01 0.91128587E+02 1.811101 1.713786 -1.107778 2.352379 0.996448 3.489297 9.590683 0.502696 1.213515 -0.724948 -0.031349 0.021472 0.012837 0.040107 -0.007747 0.002123 0.005334 0.026204 -0.003391 -0.016742 0.000931 0.015812 1.846641 1.943092 -0.488478 -0.216084 1.885908 0.213358 1.710921 0.000044 4 H 5.598268 1.249598 9.895299 0.144797 1.040812 0.74371878E+01 0.71299848E+02 1.671283 1.576790 -0.913294 2.469587 0.998955 3.216565 8.740181 0.509631 1.253632 -0.716520 -0.029953 0.009245 -0.021122 0.037800 -0.008795 0.005425 0.006827 0.019783 0.007444 -0.017904 0.005021 0.012883 1.702378 1.927261 -0.228271 0.407374 1.460196 -0.081927 1.719678 0.000029 5 H -0.242604 -0.471068 10.443605 0.130043 1.113361 0.84175040E+01 0.83126291E+02 1.739882 1.672070 -0.913199 2.454013 0.998904 3.341445 9.175786 0.497960 1.245537 -0.718621 0.028697 -0.022991 -0.003981 0.036986 -0.011982 0.005712 0.007281 0.017971 -0.009690 -0.018707 0.001917 0.016790 1.753755 1.773340 -0.359310 -0.270156 1.736091 0.216834 1.751835 0.000045 6 H 1.504673 1.885156 1.315262 0.114330 1.149975 0.86516935E+01 0.85426313E+02 1.727140 1.656610 -0.890491 2.458297 0.998842 3.315735 8.898431 0.521489 1.189517 -0.732049 0.031395 -0.008957 0.020228 0.038406 -0.012284 0.003859 0.004514 0.016697 -0.008182 -0.016024 -0.000286 0.016310 1.730560 1.890727 -0.114577 0.383947 1.457049 -0.038373 1.843903 0.000064 7 H 4.525451 7.057849 7.441937 0.145579 0.969315 0.71618400E+01 0.69719113E+02 1.735491 1.656220 -1.380890 2.247802 0.993185 3.702626 10.991443 0.438063 1.436291 -0.675642 -0.024181 -0.026454 0.002004 0.035896 0.004154 -0.003613 -0.000331 0.007485 -0.022317 -0.008320 -0.001673 0.009993 1.772281 1.688973 0.398217 -0.116367 2.086053 -0.065437 1.541817 0.000013 8 H -1.367059 8.436144 6.034731 0.134844 1.031319 0.76026112E+01 0.74111516E+02 1.724089 1.643926 -1.117541 2.365156 0.997089 3.470998 9.864186 0.471357 1.333009 -0.697763 0.035424 -0.006528 -0.020385 0.041389 0.000229 -0.009946 0.001251 0.015297 -0.001135 -0.008439 -0.006064 0.014502 1.751344 2.113013 -0.070627 -0.330948 1.596058 0.118392 1.544961 0.000033 9 H -0.302399 1.605490 8.063127 0.137730 1.140988 0.88486272E+01 0.89268505E+02 1.830061 1.763848 -1.126411 2.362809 0.996242 3.485059 9.956565 0.460475 1.318493 -0.702224 -0.008142 0.032125 0.012789 0.035523 -0.001107 -0.002487 0.012918 -0.001254 -0.033641 -0.018200 0.004565 0.013635 1.844410 1.605166 -0.136174 -0.173238 2.213754 0.251016 1.714309 0.000047 10 H -3.051614 4.230116 10.383056 0.112112 1.209603 0.90760951E+01 0.91128499E+02 1.811101 1.713786 -1.107776 2.352381 0.996448 3.489296 9.590683 0.502696 1.213516 -0.724947 0.031349 -0.021472 -0.012837 0.040107 -0.007747 0.002123 0.005335 0.026204 -0.003391 -0.016742 0.000931 0.015812 1.846641 1.943092 -0.488478 -0.216084 1.885908 0.213358 1.710922 0.000044 11 H -1.332314 6.558716 1.317504 0.144797 1.040812 0.74371892E+01 0.71299866E+02 1.671284 1.576790 -0.913293 2.469588 0.998955 3.216566 8.740185 0.509631 1.253633 -0.716520 0.029953 -0.009245 0.021122 0.037800 -0.008795 0.005425 0.006827 0.019783 0.007444 -0.017904 0.005021 0.012883 1.702379 1.927261 -0.228271 0.407374 1.460197 -0.081927 1.719678 0.000029 12 H 4.508558 8.279382 0.769198 0.130043 1.113360 0.84174930E+01 0.83126150E+02 1.739881 1.672068 -0.913198 2.454013 0.998904 3.341443 9.175777 0.497960 1.245537 -0.718621 -0.028697 0.022991 0.003981 0.036986 -0.011982 0.005712 0.007281 0.017971 -0.009690 -0.018707 0.001916 0.016790 1.753754 1.773339 -0.359309 -0.270156 1.736090 0.216833 1.751833 0.000045 13 H 2.761281 5.923158 9.897541 0.114329 1.149978 0.86517265E+01 0.85426737E+02 1.727145 1.656615 -0.890493 2.458296 0.998842 3.315740 8.898455 0.521487 1.189519 -0.732049 -0.031395 0.008957 -0.020228 0.038406 -0.012284 0.003859 0.004513 0.016697 -0.008182 -0.016024 -0.000286 0.016310 1.730565 1.890733 -0.114577 0.383948 1.457053 -0.038374 1.843908 0.000064 14 H -0.259497 0.750465 3.770866 0.145579 0.969315 0.71618417E+01 0.69719136E+02 1.735492 1.656220 -1.380890 2.247802 0.993185 3.702626 10.991444 0.438063 1.436292 -0.675642 0.024181 0.026454 -0.002004 0.035896 0.004154 -0.003613 -0.000331 0.007485 -0.022317 -0.008320 -0.001673 0.009993 1.772281 1.688974 0.398217 -0.116367 2.086053 -0.065437 1.541817 0.000014 15 H 5.633013 -0.627830 5.178072 0.134844 1.031319 0.76026043E+01 0.74111422E+02 1.724087 1.643924 -1.117540 2.365156 0.997089 3.470996 9.864174 0.471358 1.333007 -0.697763 -0.035424 0.006528 0.020385 0.041389 0.000229 -0.009946 0.001251 0.015297 -0.001135 -0.008439 -0.006064 0.014502 1.751342 2.113011 -0.070627 -0.330947 1.596056 0.118392 1.544960 0.000033 16 H 4.568353 6.202824 3.149676 0.137730 1.140987 0.88486219E+01 0.89268434E+02 1.830060 1.763848 -1.126410 2.362809 0.996242 3.485058 9.956560 0.460475 1.318493 -0.702224 0.008142 -0.032125 -0.012789 0.035523 -0.001107 -0.002487 0.012918 -0.001254 -0.033641 -0.018200 0.004565 0.013635 1.844409 1.605165 -0.136174 -0.173238 2.213753 0.251016 1.714308 0.000046 17 C -0.165922 3.458978 2.651828 0.595028 22.707176 0.25176168E+03 0.52347139E+04 7.423965 5.639011 -0.081687 2.022532 0.999661 22.720380 64.244624 0.621950 0.473639 -1.016437 0.011125 0.023515 0.039951 0.047674 0.050132 -0.027061 -0.067785 -0.025323 -0.214299 -0.102144 -0.012194 0.114338 8.630499 6.671721 -1.348986 0.990942 6.744345 2.847459 12.475433 0.000019 18 C -0.241654 2.855417 1.307413 -0.050556 36.311408 0.44033812E+03 0.10310134E+05 9.469043 6.956601 0.086201 2.034033 0.999382 27.307210 76.503472 0.634730 0.412135 -1.074749 0.003659 -0.015276 -0.035510 0.038829 -0.014531 0.010678 0.000735 0.005002 -0.001183 -0.018041 -0.000358 0.018399 11.260672 8.265013 -2.149958 0.783073 8.172687 4.433260 17.344318 0.000030 19 C 8.027640 3.076209 0.500091 -0.086044 31.727846 0.42953188E+03 0.10095937E+05 8.760867 6.974779 -0.046942 1.955295 0.999547 29.398017 85.277789 0.613561 0.424714 -1.056019 0.016068 -0.006347 -0.026185 0.031370 -0.011243 -0.006159 -0.000208 0.006441 -0.036294 -0.014504 -0.004006 0.018510 9.737312 8.276958 -2.387230 1.143684 7.334596 2.449386 13.600380 0.000062 20 C 6.346810 1.094466 10.425664 -0.210632 33.973549 0.43587970E+03 0.10256302E+05 9.056889 6.939617 0.100550 2.003073 0.999461 29.815038 85.808758 0.628270 0.414320 -1.065324 -0.015723 0.027223 0.026412 0.041059 0.000500 0.028913 -0.005562 0.002369 0.008362 -0.028351 -0.002303 0.030654 10.352433 9.499707 -3.404261 -0.676077 8.102585 3.361941 13.455007 0.000069 21 C -2.015894 0.354412 9.945756 0.285775 30.203579 0.35043620E+03 0.78021785E+04 8.634656 6.405076 0.050453 2.040066 0.999660 24.682358 68.929240 0.626655 0.439006 -1.050814 -0.013947 -0.028354 -0.061418 0.069070 0.004271 0.007360 0.023427 -0.007375 0.127934 -0.027442 -0.024146 0.051589 10.332381 8.627784 -3.082405 -1.844774 7.195802 3.456581 15.173555 0.000015 22 C -0.926207 0.076805 10.755321 -0.233729 32.962524 0.46122265E+03 0.11022719E+05 8.884285 7.153303 0.073791 1.983629 0.999572 30.705399 89.476003 0.616019 0.416039 -1.062709 0.013168 -0.001348 0.047498 0.049308 -0.026505 -0.008872 0.004870 0.009446 -0.068339 -0.024760 -0.015128 0.039888 9.828066 7.337740 -1.835096 0.194096 7.128533 2.819050 15.017923 0.000046 23 C 0.757296 2.063505 0.791624 -0.075863 30.706615 0.39958649E+03 0.92391278E+04 8.589749 6.740862 -0.024640 1.969676 0.999639 28.920753 83.656134 0.621205 0.426434 -1.053217 -0.020032 -0.009860 -0.022367 0.031604 -0.004299 0.012824 -0.009363 0.009544 -0.043895 -0.021964 0.001383 0.020581 9.575521 7.466663 -2.001576 -0.337205 7.407200 3.615909 13.852702 0.000075 24 C -0.958639 -0.301212 7.918481 0.281506 30.977510 0.36152626E+03 0.81270464E+04 8.851685 6.545533 -0.057658 2.011576 0.999729 24.872447 70.218595 0.613101 0.444408 -1.045671 -0.067300 0.010996 0.027563 0.073553 -0.009611 -0.025867 0.005252 0.056429 -0.023385 -0.026047 -0.020471 0.046518 10.693544 9.352401 -0.139572 -4.961056 11.280676 2.841233 11.447555 0.000009 25 C -4.251838 7.743402 7.343265 -0.210888 35.194910 0.48583471E+03 0.11828940E+05 9.536543 7.509994 -0.260144 1.887161 0.997973 31.124403 93.236361 0.577866 0.435333 -1.044859 0.015200 -0.022346 -0.028289 0.039123 0.012867 0.023010 -0.030943 0.029934 0.025413 -0.048716 0.012096 0.036620 10.974651 9.409651 -0.725787 -3.730753 13.576722 3.708611 9.937580 0.000051 26 C -3.092345 7.539010 6.613311 -0.009889 36.096095 0.43910246E+03 0.10308175E+05 9.544213 7.006866 -0.071127 1.986345 0.999167 27.300720 77.421276 0.622267 0.419289 -1.066585 -0.023415 0.048235 0.021900 0.057917 0.014503 -0.006455 -0.011132 0.032563 -0.009008 -0.023818 -0.003002 0.026819 11.626200 9.867639 -0.089875 -3.098858 16.568612 3.906874 8.442350 0.000034 27 C -2.808691 6.222772 5.975303 0.668212 22.426960 0.23062366E+03 0.47278986E+04 7.524569 5.529097 -0.325886 1.961719 0.998847 22.235997 64.040811 0.601044 0.497091 -0.996440 0.005049 -0.056895 -0.050847 0.076472 0.006387 0.014215 -0.065752 0.022816 0.284524 -0.085557 -0.034373 0.119930 8.893856 9.425186 -0.331895 -2.067387 11.305186 2.403812 5.951196 0.000048 28 C 1.344157 -0.686381 6.476515 -0.141941 33.739348 0.45267406E+03 0.10815189E+05 9.245614 7.239951 -0.100392 1.939891 0.999395 30.178238 89.193376 0.590392 0.434227 -1.046808 -0.016713 -0.000350 0.003957 0.017179 -0.014925 0.003601 -0.011458 0.050424 0.118307 -0.050164 0.008297 0.041867 10.523702 9.593996 2.133617 -1.579416 15.577038 2.085931 6.400071 0.000093 29 C 1.054317 0.549578 6.997910 0.016229 35.694249 0.41341207E+03 0.95468502E+04 9.428404 6.779276 -0.046403 2.002672 0.999015 26.573194 74.408501 0.636230 0.416884 -1.069580 -0.037921 -0.029747 0.012501 0.049791 -0.017317 0.018713 -0.002813 0.017654 0.020152 -0.025029 -0.004802 0.029831 11.535514 12.535878 4.210131 -3.271421 14.993496 0.333674 7.077169 0.000028 30 C -0.103802 0.764255 7.720015 -0.228542 33.122559 0.47892137E+03 0.11591017E+05 9.038075 7.375414 -0.094980 1.933189 0.998717 31.126783 92.237756 0.594167 0.425932 -1.053106 0.025228 0.017532 -0.015142 0.034251 -0.034601 0.032213 0.015277 0.002518 0.032871 -0.056945 0.017166 0.039779 10.003296 11.207741 1.781271 -4.286014 10.294199 -0.103330 8.507948 0.000058 31 C 2.011161 1.666280 6.754593 0.637449 24.123895 0.24470121E+03 0.50469072E+04 7.764832 5.587357 -0.101266 2.031972 0.999482 21.960818 61.648422 0.620739 0.478419 -1.014883 0.029058 0.058919 0.009007 0.066309 -0.031529 0.003689 0.068106 -0.026343 0.358067 -0.102919 -0.041060 0.143978 9.436423 12.031177 3.135271 0.011784 11.548634 -1.716486 4.729458 0.000039 32 C 4.431876 4.349336 8.560975 0.595029 22.707163 0.25176151E+03 0.52347098E+04 7.423963 5.639010 -0.081688 2.022532 0.999661 22.720373 64.244608 0.621950 0.473639 -1.016437 -0.011125 -0.023515 -0.039951 0.047674 0.050132 -0.027061 -0.067785 -0.025323 -0.214300 -0.102144 -0.012194 0.114338 8.630497 6.671719 -1.348986 0.990942 6.744343 2.847458 12.475429 0.000019 33 C 4.507608 4.952897 9.905390 -0.050556 36.311418 0.44033827E+03 0.10310139E+05 9.469045 6.956602 0.086200 2.034033 0.999382 27.307215 76.503494 0.634730 0.412135 -1.074749 -0.003659 0.015276 0.035510 0.038829 -0.014531 0.010678 0.000735 0.005002 -0.001183 -0.018041 -0.000358 0.018399 11.260675 8.265016 -2.149959 0.783075 8.172688 4.433260 17.344321 0.000029 34 C -3.761686 4.732105 10.712712 -0.086044 31.727861 0.42953211E+03 0.10095945E+05 8.760871 6.974782 -0.046942 1.955295 0.999547 29.398025 85.277831 0.613561 0.424714 -1.056019 -0.016068 0.006347 0.026185 0.031370 -0.011243 -0.006159 -0.000208 0.006441 -0.036293 -0.014504 -0.004007 0.018510 9.737316 8.276962 -2.387230 1.143686 7.334599 2.449387 13.600389 0.000062 35 C -2.080856 6.713848 0.787139 -0.210632 33.973585 0.43588023E+03 0.10256318E+05 9.056896 6.939623 0.100546 2.003072 0.999461 29.815058 85.808848 0.628270 0.414320 -1.065324 0.015723 -0.027223 -0.026412 0.041060 0.000499 0.028913 -0.005562 0.002369 0.008362 -0.028351 -0.002303 0.030654 10.352443 9.499714 -3.404264 -0.676078 8.102592 3.361945 13.455021 0.000069 36 C 6.281848 7.453902 1.267047 0.285775 30.203595 0.35043640E+03 0.78021841E+04 8.634659 6.405078 0.050453 2.040065 0.999660 24.682366 68.929269 0.626655 0.439006 -1.050814 0.013947 0.028354 0.061418 0.069070 0.004271 0.007360 0.023427 -0.007374 0.127934 -0.027442 -0.024147 0.051589 10.332384 8.627787 -3.082406 -1.844775 7.195804 3.456583 15.173562 0.000015 37 C 5.192161 7.731509 0.457482 -0.233728 32.962502 0.46122227E+03 0.11022707E+05 8.884280 7.153299 0.073794 1.983631 0.999572 30.705383 89.475930 0.616019 0.416039 -1.062709 -0.013168 0.001348 -0.047498 0.049308 -0.026505 -0.008872 0.004871 0.009446 -0.068339 -0.024760 -0.015128 0.039888 9.828060 7.337736 -1.835094 0.194098 7.128528 2.819047 15.017914 0.000046 38 C 3.508658 5.744809 10.421179 -0.075862 30.706601 0.39958626E+03 0.92391213E+04 8.589746 6.740859 -0.024639 1.969677 0.999639 28.920749 83.656124 0.621205 0.426433 -1.053217 0.020032 0.009860 0.022367 0.031604 -0.004299 0.012824 -0.009363 0.009543 -0.043895 -0.021963 0.001383 0.020580 9.575517 7.466662 -2.001575 -0.337201 7.407196 3.615905 13.852695 0.000075 39 C 5.224593 8.109526 3.294322 0.281506 30.977516 0.36152635E+03 0.81270490E+04 8.851686 6.545533 -0.057658 2.011576 0.999729 24.872450 70.218605 0.613101 0.444408 -1.045671 0.067300 -0.010996 -0.027563 0.073553 -0.009611 -0.025867 0.005252 0.056429 -0.023385 -0.026047 -0.020471 0.046518 10.693545 9.352402 -0.139572 -4.961057 11.280677 2.841234 11.447557 0.000009 40 C 8.517792 0.064912 3.869538 -0.210888 35.194903 0.48583460E+03 0.11828937E+05 9.536541 7.509993 -0.260144 1.887161 0.997973 31.124399 93.236340 0.577866 0.435333 -1.044859 -0.015200 0.022346 0.028289 0.039123 0.012867 0.023010 -0.030943 0.029934 0.025413 -0.048716 0.012096 0.036620 10.974648 9.409649 -0.725786 -3.730752 13.576719 3.708610 9.937577 0.000051 41 C 7.358299 0.269304 4.599492 -0.009889 36.096081 0.43910231E+03 0.10308170E+05 9.544210 7.006865 -0.071127 1.986345 0.999167 27.300714 77.421249 0.622268 0.419289 -1.066585 0.023415 -0.048235 -0.021900 0.057917 0.014503 -0.006455 -0.011132 0.032563 -0.009008 -0.023818 -0.003002 0.026819 11.626196 9.867636 -0.089876 -3.098857 16.568605 3.906872 8.442348 0.000034 42 C 7.074645 1.585542 5.237500 0.668212 22.426962 0.23062370E+03 0.47278994E+04 7.524568 5.529096 -0.325885 1.961719 0.998847 22.235997 64.040800 0.601044 0.497091 -0.996440 -0.005049 0.056895 0.050847 0.076472 0.006387 0.014215 -0.065752 0.022816 0.284524 -0.085557 -0.034373 0.119930 8.893854 9.425185 -0.331895 -2.067387 11.305183 2.403812 5.951195 0.000048 43 C 2.921797 8.494695 4.736288 -0.141942 33.739331 0.45267382E+03 0.10815182E+05 9.245610 7.239949 -0.100391 1.939892 0.999395 30.178228 89.193323 0.590392 0.434227 -1.046808 0.016713 0.000350 -0.003957 0.017179 -0.014925 0.003602 -0.011458 0.050424 0.118307 -0.050164 0.008297 0.041866 10.523696 9.593991 2.133616 -1.579415 15.577029 2.085929 6.400068 0.000093 44 C 3.211637 7.258736 4.214893 0.016229 35.694236 0.41341194E+03 0.95468460E+04 9.428401 6.779274 -0.046403 2.002673 0.999015 26.573189 74.408473 0.636231 0.416883 -1.069580 0.037921 0.029747 -0.012501 0.049791 -0.017317 0.018713 -0.002814 0.017653 0.020151 -0.025029 -0.004802 0.029831 11.535509 12.535873 4.210128 -3.271419 14.993488 0.333674 7.077166 0.000028 45 C 4.369756 7.044059 3.492788 -0.228542 33.122561 0.47892143E+03 0.11591019E+05 9.038076 7.375415 -0.094981 1.933189 0.998717 31.126784 92.237759 0.594167 0.425932 -1.053106 -0.025228 -0.017532 0.015143 0.034251 -0.034601 0.032213 0.015277 0.002517 0.032872 -0.056945 0.017166 0.039779 10.003297 11.207742 1.781272 -4.286014 10.294199 -0.103330 8.507949 0.000058 46 C 2.254793 6.142034 4.458210 0.637449 24.123896 0.24470123E+03 0.50469074E+04 7.764832 5.587357 -0.101265 2.031972 0.999482 21.960817 61.648412 0.620739 0.478419 -1.014883 -0.029059 -0.058919 -0.009007 0.066310 -0.031529 0.003689 0.068106 -0.026343 0.358067 -0.102919 -0.041060 0.143978 9.436422 12.031176 3.135269 0.011784 11.548632 -1.716486 4.729458 0.000039 47 O 0.819781 3.167536 3.389630 -0.667074 38.048739 0.63257408E+03 0.15857030E+05 9.006537 7.825921 0.325633 2.115726 0.997356 29.862930 80.476937 0.672984 0.363070 -1.134405 -0.002994 -0.015770 -0.069660 0.071486 0.040498 0.036485 -0.058992 -0.007435 -0.044362 -0.092501 0.031693 0.060807 9.873465 10.125603 0.309700 4.214151 7.222194 0.365197 12.272599 0.000070 48 O -1.051177 4.236848 3.068944 -0.620549 35.432810 0.57849211E+03 0.14155979E+05 8.519617 7.446615 0.507326 2.190288 0.998058 28.716160 76.021097 0.696325 0.359461 -1.139245 -0.002123 -0.003661 -0.060974 0.061121 -0.007708 -0.059654 -0.010142 -0.072071 -0.174047 -0.098384 0.032331 0.066053 9.218239 8.449515 -3.300208 -1.531225 9.696607 2.224188 9.508595 0.000058 49 O 5.691773 5.361060 5.960726 -0.698932 48.950354 0.77810878E+03 0.20590201E+05 10.749752 8.804820 -0.100790 1.968901 0.996344 31.135983 86.878644 0.619518 0.373622 -1.123648 0.041743 0.086740 0.034556 0.102276 0.039366 0.017840 -0.053025 0.032236 0.173876 -0.091306 0.010922 0.080383 12.144199 12.705393 6.112534 -0.722610 16.091416 -0.357025 7.635789 0.000057 50 O -1.676725 6.054722 5.471848 -0.669955 47.696036 0.66529720E+03 0.16909918E+05 10.571706 8.083585 0.105440 2.054564 0.995617 29.814756 81.234295 0.654270 0.368319 -1.128939 -0.075257 0.079125 -0.075507 0.132762 -0.010843 -0.027048 -0.039822 0.069247 0.137703 -0.075439 0.006968 0.068471 12.566506 18.323661 -5.121520 -4.990719 10.741940 2.473144 8.633917 0.000078 51 O 1.583538 2.814407 6.440634 -0.747203 48.664381 0.76767762E+03 0.20219168E+05 10.657091 8.671459 0.037693 2.002807 0.997705 31.777606 88.082611 0.633118 0.367313 -1.129924 0.031806 -0.066274 0.054952 0.091780 -0.024307 0.016711 0.011080 -0.108692 0.252704 -0.103510 0.016651 0.086858 12.149582 10.773381 -0.848777 2.038108 17.347207 -3.910115 8.328158 0.000069 52 O 3.260169 1.442037 6.854386 -0.598777 35.119227 0.50428484E+03 0.11889449E+05 8.428543 6.855589 0.656399 2.252957 0.998542 27.642101 71.156275 0.743319 0.349498 -1.150589 -0.009500 -0.043802 0.060631 0.075399 -0.033725 0.018700 0.046483 0.137427 0.067031 -0.106752 0.039352 0.067400 9.721901 16.561080 1.372831 0.635173 7.216584 -0.211923 5.388038 0.000070 53 O 7.253399 -0.142704 8.666375 -0.226952 27.271461 0.31664723E+03 0.66602380E+04 7.283500 5.453005 0.557061 2.315406 0.999157 22.407959 54.874748 0.826922 0.352150 -1.145899 0.119268 0.038164 0.049399 0.134617 -0.034180 -0.085040 0.068845 0.066531 0.254962 -0.101339 -0.058698 0.160037 8.929141 7.229325 -1.268832 -3.824186 5.502245 3.012738 14.055853 0.000053 54 O 3.446173 4.640778 7.823173 -0.667075 38.048787 0.63257510E+03 0.15857063E+05 9.006547 7.825929 0.325630 2.115725 0.997356 29.862942 80.477002 0.672984 0.363071 -1.134404 0.002995 0.015769 0.069660 0.071485 0.040499 0.036485 -0.058992 -0.007437 -0.044361 -0.092501 0.031693 0.060807 9.873477 10.125614 0.309702 4.214156 7.222202 0.365199 12.272615 0.000069 55 O 5.317131 3.571466 8.143859 -0.620549 35.432800 0.57849192E+03 0.14155973E+05 8.519616 7.446614 0.507326 2.190288 0.998058 28.716156 76.021082 0.696325 0.359461 -1.139245 0.002123 0.003661 0.060974 0.061121 -0.007708 -0.059654 -0.010142 -0.072070 -0.174047 -0.098383 0.032331 0.066053 9.218237 8.449514 -3.300207 -1.531224 9.696604 2.224187 9.508593 0.000059 56 O -1.425819 2.447254 5.252077 -0.698932 48.950350 0.77810877E+03 0.20590201E+05 10.749753 8.804821 -0.100791 1.968901 0.996344 31.135981 86.878645 0.619518 0.373622 -1.123647 -0.041743 -0.086740 -0.034556 0.102276 0.039366 0.017840 -0.053025 0.032236 0.173876 -0.091306 0.010922 0.080384 12.144199 12.705393 6.112532 -0.722609 16.091416 -0.357025 7.635789 0.000057 57 O 5.942679 1.753592 5.740955 -0.669955 47.695999 0.66529660E+03 0.16909898E+05 10.571699 8.083581 0.105440 2.054565 0.995617 29.814746 81.234250 0.654270 0.368318 -1.128939 0.075257 -0.079125 0.075508 0.132762 -0.010843 -0.027048 -0.039822 0.069247 0.137703 -0.075440 0.006968 0.068471 12.566498 18.323650 -5.121515 -4.990716 10.741932 2.473141 8.633912 0.000078 58 O 2.682416 4.993907 4.772169 -0.747204 48.664368 0.76767740E+03 0.20219160E+05 10.657088 8.671457 0.037694 2.002807 0.997705 31.777605 88.082597 0.633119 0.367313 -1.129925 -0.031806 0.066274 -0.054952 0.091780 -0.024307 0.016711 0.011080 -0.108692 0.252704 -0.103510 0.016651 0.086858 12.149578 10.773377 -0.848778 2.038107 17.347201 -3.910114 8.328157 0.000068 59 O 1.005785 6.366277 4.358417 -0.598777 35.119210 0.50428455E+03 0.11889440E+05 8.428540 6.855586 0.656400 2.252958 0.998542 27.642099 71.156258 0.743320 0.349498 -1.150589 0.009501 0.043802 -0.060631 0.075399 -0.033725 0.018700 0.046483 0.137427 0.067031 -0.106752 0.039352 0.067400 9.721896 16.561072 1.372829 0.635173 7.216580 -0.211923 5.388036 0.000070 60 O -2.987445 7.951018 2.546428 -0.226952 27.271447 0.31664703E+03 0.66602326E+04 7.283498 5.453003 0.557061 2.315406 0.999157 22.407953 54.874727 0.826922 0.352150 -1.145899 -0.119268 -0.038164 -0.049399 0.134617 -0.034180 -0.085040 0.068845 0.066532 0.254962 -0.101340 -0.058698 0.160037 8.929138 7.229322 -1.268831 -3.824185 5.502243 3.012737 14.055849 0.000053 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.002711 The total net atomic charge of the unit cell is -0.000000 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 31590 The rms potential error without charges in kcal/mol is= 7.85553 The rms potential error with partial charges in kcal/mol is= 2.23643 The RRMSE value at monopole order= 0.28470 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.23875 The RRMSE value at monopole order with cloud penetration is= 0.28499 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.57133 The RRMSE value at dipole order= 0.07273 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.55964 The RRMSE value at dipole order with cloud penetration= 0.07124 ****************************************************** 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.