64 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.023100 0.000000 0.000000 }, { -1.501232 9.411420 0.000000 }, { -3.647688 -2.412173 14.840486 }] Co -0.750616 4.705710 0.000000 0.654767 Co -1.823844 -1.206087 7.420243 0.872695 H -0.588294 4.989644 12.375481 0.127605 H -2.058856 2.891986 9.218910 0.131567 H 0.863960 1.289572 11.544414 0.132465 H -1.864287 5.417441 8.301768 0.127287 H -1.416898 -1.607730 13.191708 0.139781 H 1.899207 0.275027 0.652981 0.135154 H -0.167769 7.554222 1.258473 0.107227 H -3.711627 3.913049 12.357673 0.104099 H 3.462474 2.009603 2.465005 0.127605 H 4.933036 4.107261 5.621576 0.131567 H 2.010220 5.709675 3.296072 0.132465 H 4.738467 1.581806 6.538718 0.127287 H 4.291078 8.606977 1.648778 0.139781 H 0.974973 6.724220 14.187505 0.135154 H 3.041949 -0.554975 13.582013 0.107227 H 6.585807 3.086198 2.482813 0.104099 C 1.138002 3.206781 13.402443 0.570760 C 0.244517 3.132902 12.166230 0.016995 C -0.587016 4.201679 11.844192 -0.202931 C -1.421095 4.098850 10.728187 0.165131 C -1.453904 2.955888 9.949062 -0.206977 C -0.590594 1.896858 10.245872 0.025381 C 0.263264 1.999035 11.348520 -0.122038 C -0.562731 0.676162 9.371767 0.575143 C -2.280042 5.786349 9.071989 0.116379 C -2.963906 6.092046 11.117008 0.216146 C -3.236547 5.874812 12.546147 0.001187 C -3.127259 6.919325 13.467741 -0.057298 C 0.306566 9.015488 -0.013356 -0.109024 C -0.031645 7.742605 0.336879 0.089546 C -3.610750 4.607873 12.998782 0.033496 C 1.736178 3.792466 1.438043 0.570760 C 2.629663 3.866345 2.674256 0.016995 C 3.461196 2.797568 2.996294 -0.202931 C 4.295275 2.900397 4.112299 0.165131 C 4.328084 4.043359 4.891424 -0.206977 C 3.464774 5.102389 4.594614 0.025381 C 2.610916 5.000212 3.491966 -0.122038 C 3.436911 6.323085 5.468719 0.575143 C 5.154222 1.212898 5.768497 0.116379 C 5.838086 0.907201 3.723478 0.216146 C 6.110727 1.124435 2.294339 0.001187 C 6.001439 0.079922 1.372745 -0.057298 C 6.215302 0.395932 0.013356 -0.109024 C 2.905825 -0.743358 14.503607 0.089546 C 6.484930 2.391374 1.841704 0.033496 N -2.220593 5.242093 10.330165 -0.050642 N -2.986709 6.878171 9.082971 -0.175376 N -3.437504 7.088617 10.382256 -0.235382 N -3.834305 4.318017 14.289904 -0.165546 N 5.094773 1.757154 4.510321 -0.050642 N 5.860889 0.121076 5.757515 -0.175376 N 6.311684 -0.089370 4.458230 -0.235382 N 6.708485 2.681230 0.550582 -0.165546 O 0.877309 4.076986 14.267346 -0.571978 O 2.078801 2.345133 13.457650 -0.528097 O 0.486117 -0.040167 9.389872 -0.569003 O -1.581731 0.454389 8.645919 -0.584789 O 1.996871 2.922261 0.573140 -0.571978 O 0.795379 4.654114 1.382836 -0.528097 O 2.388063 7.039414 5.450614 -0.569003 O 4.455911 6.544858 6.194567 -0.584789 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 Co -0.750616 4.705710 0.000000 0.654767 149.054434 0.28759026E+04 0.10049757E+06 21.242876 16.302646 0.663651 2.027614 0.995940 51.474128 140.754159 0.505768 0.346556 -1.202173 0.000000 -0.000000 -0.000000 0.000000 -0.061543 -0.088494 0.191674 0.072124 0.796199 -0.246524 -0.115285 0.361810 26.680910 28.424567 1.719738 6.661942 32.315557 -10.953908 19.302607 1.130219 2 Co -1.823844 -1.206087 7.420243 0.872695 146.847830 0.24258047E+04 0.81306128E+05 21.274941 15.103887 0.778052 2.095110 0.996079 47.657418 127.979413 0.518186 0.352657 -1.195932 0.000000 -0.000000 -0.000000 0.000000 -0.085807 -0.120595 0.118125 0.196465 -0.360479 -0.212185 -0.044145 0.256330 28.961067 14.049090 2.109749 8.784227 30.719353 -3.672902 42.114758 2.809118 3 H -0.588294 4.989644 12.375481 0.127605 1.145992 0.88139175E+01 0.88882098E+02 1.817399 1.741396 -1.391226 2.220059 0.994058 3.694414 10.572362 0.470764 1.290201 -0.705636 0.005278 0.031378 0.022152 0.038770 0.001047 0.002380 0.004100 -0.024725 -0.013390 -0.011005 -0.004523 0.015528 1.843790 1.638962 -0.090932 0.094108 2.106198 0.426153 1.786209 0.000009 4 H -2.058856 2.891986 9.218910 0.131567 1.169512 0.87442413E+01 0.87101011E+02 1.779165 1.687192 -1.214523 2.307940 0.995987 3.456625 9.505271 0.503694 1.220782 -0.722883 -0.025225 -0.009045 -0.026915 0.037981 -0.003973 0.010058 0.001299 0.013592 0.003040 -0.010614 -0.003698 0.014312 1.810739 1.723039 -0.017557 0.456433 1.637768 0.137259 2.071411 0.000057 5 H 0.863960 1.289572 11.544414 0.132465 1.187775 0.90326880E+01 0.91237658E+02 1.834297 1.743593 -1.364478 2.240501 0.994511 3.587891 10.126312 0.480446 1.262131 -0.712721 0.026395 -0.030797 0.007884 0.041320 -0.008348 0.002894 -0.005970 -0.005725 -0.020058 -0.009050 -0.005170 0.014220 1.861219 1.875518 -0.395195 0.250305 2.046433 -0.080816 1.661704 -0.000107 6 H -1.864287 5.417441 8.301768 0.127287 1.246557 0.89505693E+01 0.89317183E+02 1.850527 1.706778 -0.905834 2.465404 0.998783 3.271524 8.886720 0.502906 1.220491 -0.725843 0.024599 -0.014679 -0.050269 0.057858 -0.011042 -0.012765 0.002166 -0.004112 0.039380 -0.020209 -0.000698 0.020907 1.907484 1.602355 -0.195159 -0.333245 1.648873 0.300734 2.471225 -0.000205 7 H -1.416898 -1.607730 13.191708 0.139781 1.054232 0.77266442E+01 0.75456124E+02 1.743885 1.653802 -0.919759 2.466536 0.998553 3.370064 9.515817 0.472493 1.327416 -0.700069 0.009003 0.043821 -0.009988 0.045838 0.008201 -0.004626 -0.003445 -0.022333 -0.003430 -0.014183 -0.001587 0.015771 1.774339 1.441253 0.200073 -0.079225 2.317693 -0.145451 1.564071 -0.000135 8 H 1.899207 0.275027 0.652981 0.135154 1.064266 0.74569710E+01 0.71979036E+02 1.730034 1.601757 -0.994121 2.417685 0.998349 3.385474 9.418206 0.491813 1.290215 -0.707017 0.004175 0.029948 0.027826 0.041093 0.004172 -0.001872 0.002236 -0.017287 0.049727 -0.018042 0.001113 0.016930 1.802064 1.435717 0.101713 0.066826 2.107040 0.585198 1.863434 -0.000089 9 H -0.167769 7.554222 1.258473 0.107227 1.170794 0.86322550E+01 0.85373753E+02 1.773422 1.673325 -0.768444 2.517238 0.999584 3.292075 8.905815 0.509141 1.216375 -0.726377 -0.004759 -0.007203 0.051380 0.052100 0.006182 -0.002418 0.001986 -0.019814 0.051988 -0.020560 0.002908 0.017652 1.794077 1.473894 0.017923 -0.139469 1.599379 -0.235864 2.308959 -0.000052 10 H -3.711627 3.913049 12.357673 0.104099 1.218021 0.95677511E+01 0.98188626E+02 1.881363 1.807833 -1.248471 2.285488 0.994450 3.680995 10.522877 0.465926 1.280967 -0.709031 -0.008741 -0.036627 -0.033344 0.050297 0.002555 0.006184 0.008119 -0.024053 0.029499 -0.018327 0.000450 0.017877 1.891313 1.646617 0.146187 -0.054028 2.050751 0.390690 1.976570 0.000044 11 H 3.462474 2.009603 2.465005 0.127605 1.145992 0.88139174E+01 0.88882098E+02 1.817399 1.741396 -1.391226 2.220059 0.994058 3.694414 10.572362 0.470764 1.290201 -0.705636 -0.005278 -0.031378 -0.022152 0.038770 0.001047 0.002380 0.004100 -0.024725 -0.013390 -0.011005 -0.004523 0.015528 1.843790 1.638962 -0.090932 0.094108 2.106198 0.426153 1.786209 0.000009 12 H 4.933036 4.107261 5.621576 0.131567 1.169512 0.87442413E+01 0.87101011E+02 1.779165 1.687192 -1.214523 2.307940 0.995987 3.456625 9.505271 0.503694 1.220782 -0.722883 0.025225 0.009045 0.026915 0.037981 -0.003973 0.010058 0.001299 0.013592 0.003040 -0.010614 -0.003698 0.014312 1.810739 1.723039 -0.017557 0.456433 1.637769 0.137259 2.071411 0.000057 13 H 2.010220 5.709675 3.296072 0.132465 1.187775 0.90326878E+01 0.91237657E+02 1.834297 1.743593 -1.364478 2.240501 0.994511 3.587891 10.126313 0.480446 1.262131 -0.712721 -0.026395 0.030797 -0.007884 0.041320 -0.008348 0.002894 -0.005970 -0.005724 -0.020058 -0.009050 -0.005170 0.014220 1.861219 1.875519 -0.395195 0.250305 2.046433 -0.080816 1.661705 -0.000107 14 H 4.738467 1.581806 6.538718 0.127287 1.246557 0.89505693E+01 0.89317183E+02 1.850527 1.706778 -0.905834 2.465404 0.998783 3.271524 8.886720 0.502906 1.220491 -0.725843 -0.024599 0.014679 0.050269 0.057858 -0.011042 -0.012765 0.002166 -0.004112 0.039380 -0.020209 -0.000698 0.020908 1.907484 1.602355 -0.195159 -0.333245 1.648873 0.300735 2.471225 -0.000205 15 H 4.291078 8.606977 1.648778 0.139781 1.054232 0.77266439E+01 0.75456123E+02 1.743886 1.653802 -0.919759 2.466536 0.998553 3.370064 9.515818 0.472493 1.327417 -0.700069 -0.009003 -0.043821 0.009988 0.045838 0.008201 -0.004626 -0.003445 -0.022333 -0.003430 -0.014183 -0.001587 0.015771 1.774339 1.441254 0.200073 -0.079225 2.317693 -0.145451 1.564071 -0.000134 16 H 0.974973 6.724220 14.187505 0.135154 1.064266 0.74569710E+01 0.71979036E+02 1.730034 1.601757 -0.994121 2.417685 0.998349 3.385474 9.418206 0.491813 1.290215 -0.707017 -0.004175 -0.029948 -0.027826 0.041093 0.004172 -0.001872 0.002236 -0.017287 0.049727 -0.018042 0.001113 0.016930 1.802064 1.435717 0.101713 0.066826 2.107040 0.585198 1.863434 -0.000089 17 H 3.041949 -0.554975 13.582013 0.107227 1.170794 0.86322550E+01 0.85373754E+02 1.773422 1.673325 -0.768444 2.517238 0.999584 3.292075 8.905815 0.509141 1.216375 -0.726377 0.004759 0.007203 -0.051380 0.052100 0.006182 -0.002418 0.001986 -0.019814 0.051988 -0.020560 0.002908 0.017652 1.794077 1.473894 0.017923 -0.139469 1.599379 -0.235864 2.308959 -0.000052 18 H 6.585807 3.086198 2.482813 0.104099 1.218021 0.95677511E+01 0.98188626E+02 1.881363 1.807833 -1.248471 2.285488 0.994450 3.680995 10.522877 0.465926 1.280967 -0.709031 0.008741 0.036627 0.033344 0.050297 0.002555 0.006184 0.008119 -0.024053 0.029499 -0.018327 0.000450 0.017877 1.891313 1.646617 0.146187 -0.054028 2.050751 0.390690 1.976570 0.000044 19 C 1.138002 3.206781 13.402443 0.570760 24.442693 0.27562415E+03 0.58408989E+04 7.763668 5.892994 -0.202463 1.979732 0.999090 23.048296 65.020760 0.611727 0.472483 -1.020748 0.034728 -0.024343 0.047521 0.063694 0.054077 -0.050446 -0.051623 -0.028106 -0.101116 -0.071485 -0.037408 0.108893 9.021238 10.370527 -2.159430 3.670296 7.458162 1.016943 9.235023 -0.001687 20 C 0.244517 3.132902 12.166230 0.016995 37.308982 0.43651445E+03 0.10199456E+05 9.675667 6.942532 -0.011653 2.002588 0.999253 26.991233 75.566807 0.633081 0.414065 -1.073377 -0.034361 0.003040 -0.024344 0.042220 -0.006263 -0.021642 -0.003287 -0.002049 -0.022397 -0.025978 0.005567 0.020411 11.740853 11.689279 -2.259717 6.071691 10.786504 1.504742 12.746775 -0.003782 21 C -0.587016 4.201679 11.844192 -0.202931 36.549001 0.49288347E+03 0.11994718E+05 9.616589 7.461513 -0.081308 1.926930 0.999407 31.337577 92.607148 0.594182 0.423585 -1.056339 0.023870 -0.019686 0.013427 0.033728 0.034331 -0.030076 0.002541 -0.047296 -0.007843 -0.055421 0.008992 0.046429 11.013006 11.663346 -3.946899 4.681348 10.878232 -0.098804 10.497439 -0.000142 22 C -1.421095 4.098850 10.728187 0.165131 35.863044 0.38994821E+03 0.88753224E+04 9.452197 6.624532 0.010828 2.014942 0.999306 25.761962 71.639507 0.637667 0.422022 -1.066201 -0.021960 0.041926 -0.015804 0.049898 -0.051390 0.020092 -0.017832 -0.034849 -0.076962 -0.044270 -0.029729 0.073999 11.564279 9.920678 -5.000747 3.308747 14.874135 0.478878 9.898025 0.000105 23 C -1.453904 2.955888 9.949062 -0.206977 36.844542 0.46903977E+03 0.11241144E+05 9.565748 7.210715 0.067765 1.978841 0.999633 30.663621 89.075875 0.614790 0.415698 -1.064401 0.013789 -0.034256 0.001756 0.036969 0.027922 0.001298 -0.014585 0.056989 0.032244 -0.048581 0.013223 0.035358 11.007577 8.173976 -3.491787 1.729366 15.562040 3.135080 9.286715 0.000119 24 C -0.590594 1.896858 10.245872 0.025381 38.624576 0.42825593E+03 0.99628348E+04 9.923244 6.887046 -0.058704 1.991090 0.999223 26.814294 75.006145 0.633918 0.415330 -1.072127 -0.005704 0.037209 0.020412 0.042822 0.004366 -0.007025 -0.016901 0.046125 -0.024794 -0.031327 0.001481 0.029846 12.298684 8.527323 -1.570902 3.223749 15.751160 5.512723 12.617569 0.003022 25 C 0.263264 1.999035 11.348520 -0.122038 35.079500 0.45800384E+03 0.10955189E+05 9.450676 7.255975 -0.146603 1.923878 0.999316 30.056754 88.373319 0.594021 0.431076 -1.050573 -0.008419 0.008829 -0.005317 0.013307 0.004843 -0.033382 -0.035241 0.021228 -0.033687 -0.051246 0.000779 0.050468 10.758659 8.845487 -0.354079 4.362571 10.976162 3.664309 12.454326 0.000449 26 C -0.562731 0.676162 9.371767 0.575143 25.572910 0.27620007E+03 0.58703595E+04 8.079166 5.937610 -0.271510 1.959371 0.998880 23.198808 66.062349 0.602052 0.478664 -1.014976 -0.022660 -0.042119 -0.039245 0.061868 0.035339 -0.036003 -0.080413 -0.016092 0.105477 -0.071931 -0.042282 0.114213 9.611851 8.069525 -0.161111 2.229253 11.486373 4.671448 9.279654 -0.002166 27 C -2.280042 5.786349 9.071989 0.116379 25.441544 0.30129123E+03 0.64653974E+04 7.558239 5.796798 0.426282 2.162838 0.999847 25.112277 69.061293 0.682458 0.418236 -1.062627 -0.001172 0.006988 0.037126 0.037797 0.031259 0.001066 0.002924 0.045616 0.031418 -0.044015 0.010332 0.033683 8.737771 5.590405 -2.534663 -0.364454 8.486470 -1.561214 12.136439 0.000243 28 C -2.963906 6.092046 11.117008 0.216146 35.276246 0.36089652E+03 0.81024865E+04 9.623683 6.511801 -0.082644 2.000381 0.999563 25.277341 71.118797 0.619184 0.440606 -1.048807 0.016817 -0.011941 -0.002250 0.020748 0.036826 -0.007556 0.027873 0.012235 0.002159 -0.051283 0.009659 0.041625 12.158764 7.098107 -2.002839 -3.082846 9.175148 -2.689548 20.203037 0.001339 29 C -3.236547 5.874812 12.546147 0.001187 37.483612 0.43759194E+03 0.10243228E+05 9.722754 6.986869 -0.040041 1.995763 0.999008 27.054736 76.111367 0.625477 0.418338 -1.069341 -0.003910 0.013322 -0.003660 0.014358 -0.010839 -0.001986 -0.010614 0.002598 0.026613 -0.018616 0.003403 0.015213 11.722668 6.185477 1.275688 -3.168937 11.060116 -0.371730 17.922412 -0.000037 30 C -3.127259 6.919325 13.467741 -0.057298 30.183769 0.42294742E+03 0.98894439E+04 8.534754 6.953657 0.156758 2.047160 0.999207 28.222302 81.293375 0.611011 0.428718 -1.054973 -0.011579 -0.003095 0.020182 0.023472 -0.002622 0.004696 -0.002500 0.030306 -0.069533 -0.023866 -0.003575 0.027441 9.338767 5.141900 0.781058 -1.287852 10.513791 1.662660 12.360610 -0.003750 31 C 0.306566 9.015488 -0.013356 -0.109024 30.228016 0.42503825E+03 0.99236298E+04 8.430023 6.891376 0.174158 2.044464 0.999578 28.415312 81.067099 0.626107 0.419001 -1.063920 0.005186 0.007193 -0.027263 0.028669 0.000606 0.000551 0.004159 -0.016841 0.039321 -0.015001 0.000506 0.014496 9.213690 5.410793 1.456045 -0.873989 11.786904 0.975059 10.443375 -0.000319 32 C -0.031645 7.742605 0.336879 0.089546 24.782321 0.33041637E+03 0.72585354E+04 7.411998 6.099489 0.253225 2.101399 0.999772 25.710923 71.627217 0.660332 0.422237 -1.059710 0.001468 -0.034380 -0.043226 0.055251 -0.021922 0.005974 0.006372 0.062574 0.067226 -0.050262 0.020934 0.029328 7.980680 4.698187 1.353212 -0.498754 10.752347 0.231160 8.491506 -0.002706 33 C -3.610750 4.607873 12.998782 0.033496 27.662844 0.37511279E+03 0.85467288E+04 8.097397 6.583681 0.055902 2.021200 0.999423 27.439174 79.074489 0.620385 0.433318 -1.047850 -0.014597 -0.000797 0.054098 0.056039 -0.020594 0.028558 0.034731 0.076086 -0.054662 -0.068887 0.010294 0.058592 8.917846 5.812342 2.008333 -2.128681 9.737926 -1.758510 11.203270 -0.003063 34 C 1.736178 3.792466 1.438043 0.570760 24.442693 0.27562415E+03 0.58408990E+04 7.763668 5.892995 -0.202463 1.979732 0.999090 23.048296 65.020760 0.611727 0.472483 -1.020748 -0.034728 0.024343 -0.047521 0.063694 0.054077 -0.050446 -0.051623 -0.028106 -0.101116 -0.071485 -0.037408 0.108893 9.021238 10.370527 -2.159430 3.670296 7.458162 1.016944 9.235024 -0.001687 35 C 2.629663 3.866345 2.674256 0.016995 37.308982 0.43651445E+03 0.10199456E+05 9.675667 6.942532 -0.011653 2.002588 0.999253 26.991233 75.566807 0.633081 0.414065 -1.073377 0.034361 -0.003040 0.024344 0.042220 -0.006263 -0.021642 -0.003287 -0.002049 -0.022397 -0.025978 0.005567 0.020411 11.740853 11.689279 -2.259717 6.071691 10.786505 1.504742 12.746775 -0.003782 36 C 3.461196 2.797568 2.996294 -0.202931 36.549001 0.49288346E+03 0.11994718E+05 9.616588 7.461513 -0.081308 1.926930 0.999407 31.337577 92.607146 0.594182 0.423585 -1.056339 -0.023870 0.019686 -0.013427 0.033728 0.034331 -0.030076 0.002541 -0.047296 -0.007843 -0.055421 0.008992 0.046429 11.013005 11.663345 -3.946898 4.681347 10.878232 -0.098804 10.497439 -0.000142 37 C 4.295275 2.900397 4.112299 0.165131 35.863044 0.38994821E+03 0.88753224E+04 9.452197 6.624531 0.010828 2.014942 0.999306 25.761962 71.639506 0.637667 0.422022 -1.066201 0.021960 -0.041926 0.015804 0.049898 -0.051390 0.020092 -0.017832 -0.034849 -0.076962 -0.044270 -0.029729 0.073999 11.564279 9.920677 -5.000747 3.308747 14.874135 0.478879 9.898024 0.000105 38 C 4.328084 4.043359 4.891424 -0.206977 36.844542 0.46903976E+03 0.11241144E+05 9.565748 7.210715 0.067765 1.978841 0.999633 30.663621 89.075873 0.614790 0.415698 -1.064401 -0.013789 0.034256 -0.001756 0.036969 0.027922 0.001298 -0.014585 0.056989 0.032244 -0.048581 0.013223 0.035358 11.007577 8.173976 -3.491787 1.729366 15.562040 3.135080 9.286715 0.000120 39 C 3.464774 5.102389 4.594614 0.025381 38.624578 0.42825593E+03 0.99628348E+04 9.923244 6.887046 -0.058704 1.991090 0.999223 26.814294 75.006146 0.633917 0.415330 -1.072127 0.005704 -0.037209 -0.020412 0.042822 0.004366 -0.007025 -0.016901 0.046125 -0.024794 -0.031327 0.001481 0.029846 12.298685 8.527323 -1.570902 3.223749 15.751161 5.512724 12.617570 0.003022 40 C 2.610916 5.000212 3.491966 -0.122038 35.079500 0.45800384E+03 0.10955189E+05 9.450676 7.255975 -0.146603 1.923878 0.999316 30.056754 88.373321 0.594021 0.431076 -1.050573 0.008419 -0.008829 0.005317 0.013307 0.004843 -0.033382 -0.035241 0.021228 -0.033687 -0.051246 0.000779 0.050468 10.758659 8.845488 -0.354079 4.362571 10.976163 3.664309 12.454327 0.000449 41 C 3.436911 6.323085 5.468719 0.575143 25.572912 0.27620008E+03 0.58703597E+04 8.079166 5.937611 -0.271510 1.959371 0.998880 23.198809 66.062354 0.602052 0.478664 -1.014976 0.022660 0.042119 0.039245 0.061868 0.035339 -0.036003 -0.080413 -0.016092 0.105476 -0.071931 -0.042282 0.114213 9.611852 8.069526 -0.161111 2.229254 11.486373 4.671449 9.279656 -0.002166 42 C 5.154222 1.212898 5.768497 0.116379 25.441543 0.30129123E+03 0.64653974E+04 7.558239 5.796799 0.426282 2.162838 0.999847 25.112277 69.061294 0.682458 0.418236 -1.062627 0.001172 -0.006988 -0.037126 0.037796 0.031259 0.001066 0.002924 0.045616 0.031418 -0.044015 0.010332 0.033683 8.737771 5.590405 -2.534663 -0.364454 8.486470 -1.561213 12.136439 0.000243 43 C 5.838086 0.907201 3.723478 0.216146 35.276246 0.36089651E+03 0.81024865E+04 9.623683 6.511801 -0.082644 2.000381 0.999563 25.277341 71.118798 0.619184 0.440606 -1.048807 -0.016817 0.011941 0.002250 0.020748 0.036826 -0.007556 0.027873 0.012235 0.002159 -0.051283 0.009659 0.041625 12.158764 7.098107 -2.002839 -3.082846 9.175149 -2.689548 20.203037 0.001339 44 C 6.110727 1.124435 2.294339 0.001187 37.483612 0.43759194E+03 0.10243228E+05 9.722754 6.986869 -0.040041 1.995763 0.999008 27.054736 76.111368 0.625477 0.418338 -1.069341 0.003910 -0.013322 0.003660 0.014358 -0.010839 -0.001986 -0.010614 0.002598 0.026613 -0.018616 0.003403 0.015213 11.722669 6.185478 1.275688 -3.168937 11.060116 -0.371730 17.922412 -0.000037 45 C 6.001439 0.079922 1.372745 -0.057298 30.183769 0.42294742E+03 0.98894439E+04 8.534754 6.953657 0.156758 2.047160 0.999207 28.222302 81.293375 0.611011 0.428718 -1.054973 0.011579 0.003095 -0.020182 0.023472 -0.002622 0.004696 -0.002500 0.030306 -0.069533 -0.023866 -0.003575 0.027441 9.338767 5.141900 0.781059 -1.287852 10.513791 1.662660 12.360610 -0.003750 46 C 6.215302 0.395932 0.013356 -0.109024 30.228014 0.42503822E+03 0.99236291E+04 8.430023 6.891376 0.174158 2.044465 0.999578 28.415311 81.067096 0.626107 0.419001 -1.063920 -0.005186 -0.007193 0.027263 0.028669 0.000606 0.000551 0.004159 -0.016841 0.039321 -0.015001 0.000506 0.014496 9.213690 5.410793 1.456045 -0.873989 11.786903 0.975059 10.443374 -0.000319 47 C 2.905825 -0.743358 14.503607 0.089546 24.782318 0.33041633E+03 0.72585342E+04 7.411997 6.099488 0.253226 2.101399 0.999772 25.710921 71.627210 0.660332 0.422237 -1.059710 -0.001468 0.034380 0.043226 0.055251 -0.021922 0.005974 0.006372 0.062574 0.067226 -0.050262 0.020934 0.029328 7.980679 4.698187 1.353212 -0.498754 10.752346 0.231160 8.491505 -0.002706 48 C 6.484930 2.391374 1.841704 0.033496 27.662845 0.37511282E+03 0.85467295E+04 8.097398 6.583681 0.055902 2.021200 0.999423 27.439175 79.074493 0.620385 0.433318 -1.047850 0.014597 0.000797 -0.054098 0.056039 -0.020594 0.028558 0.034731 0.076086 -0.054662 -0.068887 0.010294 0.058592 8.917846 5.812342 2.008334 -2.128681 9.737927 -1.758510 11.203270 -0.003063 49 N -2.220593 5.242093 10.330165 -0.050642 34.442685 0.36035616E+03 0.78944073E+04 8.708676 5.978091 0.254422 2.157877 0.998942 23.743380 60.984772 0.751786 0.371898 -1.120953 0.025207 -0.004490 -0.006715 0.026470 -0.039726 -0.000719 -0.013489 -0.039762 0.064856 -0.056010 0.015613 0.040396 10.971678 8.624445 -6.005550 0.774091 13.399954 -3.054836 10.890635 0.000972 50 N -2.986709 6.878171 9.082971 -0.175376 39.331350 0.50335537E+03 0.12042248E+05 9.718370 7.224217 0.003075 2.011036 0.999264 27.878151 75.939268 0.658469 0.388811 -1.103569 0.016594 -0.058733 0.158329 0.169685 0.005919 -0.039366 0.069130 0.014552 -0.000542 -0.084173 0.008878 0.075295 12.206924 6.740336 -2.887613 1.018001 12.995847 -5.331679 16.884589 0.024794 51 N -3.437504 7.088617 10.382256 -0.235382 35.212544 0.49725974E+03 0.11849555E+05 8.871668 7.127695 0.330187 2.095870 0.999752 28.694877 77.780670 0.670874 0.383130 -1.108636 0.154164 -0.143951 -0.135327 0.250603 0.128465 0.026829 -0.063267 0.029967 0.377667 -0.205150 0.060487 0.144663 10.213445 6.255475 -1.816977 -0.527595 10.143994 -3.501167 14.240868 0.000576 52 N -3.834305 4.318017 14.289904 -0.165546 35.070812 0.50396564E+03 0.12050578E+05 8.924527 7.250221 0.141847 2.074576 0.999490 27.137428 73.703914 0.654887 0.391140 -1.102829 0.036814 0.126963 -0.039733 0.138035 -0.017232 0.015177 0.031686 0.055352 0.166362 -0.069933 0.004378 0.065555 9.981767 6.204560 2.079451 -1.019705 12.047159 -0.711068 11.693581 -0.017486 53 N 5.094773 1.757154 4.510321 -0.050642 34.442684 0.36035616E+03 0.78944073E+04 8.708676 5.978091 0.254422 2.157877 0.998942 23.743380 60.984772 0.751786 0.371898 -1.120953 -0.025207 0.004490 0.006715 0.026470 -0.039726 -0.000719 -0.013489 -0.039762 0.064856 -0.056010 0.015613 0.040396 10.971678 8.624445 -6.005550 0.774091 13.399954 -3.054835 10.890634 0.000972 54 N 5.860889 0.121076 5.757515 -0.175376 39.331349 0.50335541E+03 0.12042249E+05 9.718370 7.224217 0.003075 2.011036 0.999264 27.878151 75.939270 0.658469 0.388811 -1.103569 -0.016594 0.058733 -0.158329 0.169685 0.005919 -0.039366 0.069130 0.014552 -0.000542 -0.084173 0.008878 0.075295 12.206924 6.740336 -2.887613 1.018000 12.995849 -5.331678 16.884585 0.024794 55 N 6.311684 -0.089370 4.458230 -0.235382 35.212546 0.49725978E+03 0.11849556E+05 8.871668 7.127696 0.330187 2.095870 0.999752 28.694878 77.780674 0.670874 0.383130 -1.108636 -0.154164 0.143951 0.135327 0.250603 0.128465 0.026829 -0.063267 0.029967 0.377667 -0.205150 0.060487 0.144663 10.213446 6.255475 -1.816977 -0.527595 10.143994 -3.501167 14.240867 0.000577 56 N 6.708485 2.681230 0.550582 -0.165546 35.070814 0.50396567E+03 0.12050579E+05 8.924526 7.250221 0.141847 2.074576 0.999490 27.137429 73.703915 0.654887 0.391140 -1.102829 -0.036814 -0.126963 0.039733 0.138035 -0.017232 0.015177 0.031686 0.055352 0.166362 -0.069933 0.004378 0.065555 9.981767 6.204560 2.079451 -1.019705 12.047159 -0.711068 11.693581 -0.017486 57 O 0.877309 4.076986 14.267346 -0.571978 31.092709 0.50931751E+03 0.12031940E+05 7.646076 6.875178 0.937603 2.329629 0.999653 27.820111 71.568696 0.744987 0.348025 -1.152380 -0.010928 -0.016456 -0.012645 0.023454 0.040512 -0.087346 0.033002 -0.109500 -0.050191 -0.134001 0.056998 0.077002 7.974492 6.471232 -0.588614 -0.084312 9.229782 3.259896 8.222463 0.002950 58 O 2.078801 2.345133 13.457650 -0.528097 37.862679 0.54145206E+03 0.13030849E+05 8.944557 7.164508 0.453777 2.182204 0.999126 27.759302 72.853948 0.715895 0.355504 -1.142522 -0.032973 0.025193 0.022880 0.047386 -0.019278 0.018401 -0.018243 0.060281 -0.123117 -0.050263 -0.011198 0.061461 10.413201 14.367605 -4.092393 4.163895 9.203281 -1.954789 7.668715 -0.024091 59 O 0.486117 -0.040167 9.389872 -0.569003 29.511904 0.48478479E+03 0.11351848E+05 7.410425 6.713029 0.598845 2.204903 0.999479 28.393414 73.564159 0.750359 0.348594 -1.147858 -0.007422 0.005457 0.011141 0.014457 -0.039204 -0.046897 -0.094343 0.049434 -0.101770 -0.136989 0.062467 0.074522 7.655256 8.832014 -2.475199 0.025784 8.479759 0.637061 5.653996 0.018347 60 O -1.581731 0.454389 8.645919 -0.584789 42.240015 0.59138788E+03 0.14613274E+05 9.782666 7.589430 0.097150 2.056839 0.996864 29.045456 78.344590 0.678662 0.365239 -1.129918 0.042323 -0.007797 0.032692 0.054045 0.053160 0.035074 -0.003151 0.012164 0.042739 -0.069067 0.008501 0.060566 11.622533 9.772354 2.789336 5.409371 10.932804 4.659028 14.162440 0.045335 61 O 1.996871 2.922261 0.573140 -0.571978 31.092708 0.50931748E+03 0.12031939E+05 7.646075 6.875178 0.937603 2.329629 0.999653 27.820111 71.568694 0.744987 0.348025 -1.152380 0.010928 0.016456 0.012645 0.023454 0.040512 -0.087346 0.033002 -0.109500 -0.050191 -0.134001 0.056998 0.077002 7.974492 6.471232 -0.588614 -0.084312 9.229782 3.259896 8.222462 0.002950 62 O 0.795379 4.654114 1.382836 -0.528097 37.862677 0.54145203E+03 0.13030848E+05 8.944556 7.164508 0.453777 2.182204 0.999126 27.759302 72.853946 0.715895 0.355504 -1.142522 0.032973 -0.025193 -0.022880 0.047386 -0.019278 0.018401 -0.018243 0.060281 -0.123117 -0.050263 -0.011198 0.061461 10.413200 14.367604 -4.092392 4.163895 9.203281 -1.954789 7.668714 -0.024092 63 O 2.388063 7.039414 5.450614 -0.569003 29.511912 0.48478497E+03 0.11351854E+05 7.410427 6.713030 0.598845 2.204903 0.999479 28.393417 73.564172 0.750359 0.348594 -1.147858 0.007422 -0.005457 -0.011141 0.014457 -0.039204 -0.046897 -0.094343 0.049434 -0.101770 -0.136989 0.062467 0.074522 7.655258 8.832017 -2.475199 0.025785 8.479760 0.637061 5.653997 0.018347 64 O 4.455911 6.544858 6.194567 -0.584789 42.240023 0.59138793E+03 0.14613276E+05 9.782667 7.589430 0.097149 2.056839 0.996864 29.045458 78.344598 0.678662 0.365239 -1.129918 -0.042323 0.007797 -0.032692 0.054045 0.053160 0.035074 -0.003151 0.012164 0.042739 -0.069067 0.008501 0.060566 11.622535 9.772355 2.789337 5.409373 10.932806 4.659031 14.162445 0.045335 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 4.016432 The total net atomic charge of the unit cell is -0.000002 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= 35092 The rms potential error without charges in kcal/mol is= 7.61273 The rms potential error with partial charges in kcal/mol is= 1.43827 The RRMSE value at monopole order= 0.18893 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.43848 The RRMSE value at monopole order with cloud penetration is= 0.18896 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.46689 The RRMSE value at dipole order= 0.06133 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.45780 The RRMSE value at dipole order with cloud penetration= 0.06014 ****************************************************** 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.