58 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.324000 0.000000 0.000000 }, { -3.662022 8.928487 0.000000 }, { 0.000000 -1.522336 11.306979 }] Co 2.535558 3.681214 5.688541 0.953103 Co -1.126442 3.724937 5.618438 0.952709 H 6.249569 -0.349527 4.413114 0.393207 H 1.966488 2.141035 3.050623 0.097584 H 1.962826 2.399877 0.770005 0.123493 H 3.079726 6.223501 1.310479 0.123327 H 3.043106 5.857143 3.567352 0.096361 H 1.822196 5.167692 8.290277 0.098114 H 1.866139 4.965467 10.548281 0.123913 H 3.236469 1.199886 10.054166 0.123909 H 3.237934 1.574563 7.801816 0.101239 H 1.512406 -0.566909 4.502439 0.084188 H 2.587548 7.755678 6.893865 0.394616 H -1.695522 5.265116 8.256356 0.096613 H -1.699184 5.006274 10.536974 0.124509 H -0.582264 1.182650 9.996500 0.125773 H -0.618884 1.549008 7.739627 0.095473 H 5.484205 2.238459 3.016702 0.095405 H 5.528149 2.440684 0.758698 0.125849 H -0.425540 6.206265 1.252813 0.123524 H -0.424075 5.831588 3.505163 0.101253 H -2.149616 7.973060 6.804540 0.084538 C 2.200854 2.966224 2.691061 0.092224 C 2.186938 3.117107 1.318394 -0.205040 C 2.514318 4.364337 0.755306 0.096216 C 2.848290 5.384870 1.637251 -0.195585 C 2.835839 5.153671 2.996349 0.105237 C 2.132003 4.370009 8.657754 0.090996 C 2.126876 4.249828 10.014591 -0.203523 C 2.516515 3.039144 10.598031 0.094891 C 2.952296 2.019940 9.719479 -0.207145 C 2.950099 2.256039 8.363772 0.103916 C 0.691381 1.156147 5.286013 0.566909 C 0.684793 -0.354825 4.982986 0.047726 C -1.461152 4.439927 8.615918 0.093466 C -1.475067 4.289044 9.988585 -0.205735 C -1.147682 3.041814 10.551673 0.095220 C -0.813705 2.021281 9.669728 -0.199790 C -0.826156 2.252480 8.310630 0.108350 C 5.794008 3.036142 2.649225 0.096321 C 5.788881 3.156323 1.292388 -0.206731 C -1.145485 4.367007 0.708948 0.094794 C -0.709709 5.386211 1.587500 -0.204712 C -0.711906 5.150112 2.943207 0.103225 C 4.353368 6.250004 6.020966 0.568529 C -2.977227 7.760976 6.323993 0.046619 N 2.559727 3.402356 7.807469 -0.229820 N 2.538487 3.963818 3.531170 -0.234686 N -1.102273 4.003795 3.499510 -0.232249 N -1.123513 3.442333 7.775809 -0.234846 O 1.832459 1.662698 5.529113 -0.586078 O -0.409418 1.738062 5.261137 -0.567654 O 3.266482 8.188480 4.170014 -0.542417 O -1.829551 5.743453 5.777866 -0.585818 O 3.252572 5.668089 6.045842 -0.568579 O 6.928504 -0.782329 7.136965 -0.544058 F 4.368757 2.885113 5.533636 -0.544665 F 0.706753 4.521038 5.773343 -0.544207 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 2.535558 3.681214 5.688541 0.953103 99.886003 0.19245890E+04 0.61017935E+05 17.376831 14.211098 0.920889 2.158051 0.994439 45.903926 120.779047 0.490951 0.393503 -1.160984 0.000825 -0.000165 0.001593 0.001802 -0.085171 -0.021318 0.052671 -0.040511 -0.789131 -0.269936 0.044756 0.225179 20.996316 22.596831 3.403027 0.296014 15.205840 -1.844153 25.186276 2.895798 2 Co -1.126442 3.724937 5.618438 0.952709 99.918327 0.19254311E+04 0.61046581E+05 17.374645 14.209628 0.927654 2.159863 0.994467 45.902002 120.745348 0.491252 0.393250 -1.161261 0.000572 -0.000228 -0.003827 0.003877 0.084839 0.021041 0.056113 -0.039780 -0.784007 -0.269098 0.044568 0.224530 20.993365 22.594421 -3.402204 -0.297136 15.204000 -1.845055 25.181675 2.891447 3 H 6.249569 -0.349527 4.413114 0.393207 0.470284 0.29004947E+01 0.22318929E+02 1.042421 1.031967 -1.231943 2.453607 0.999942 2.160273 5.533047 0.578115 1.376863 -0.689116 -0.029865 0.009354 0.005295 0.031741 -0.004761 0.008147 0.006599 0.038934 -0.025377 -0.020859 -0.005025 0.025885 1.041711 1.168933 -0.115221 -0.007113 1.040103 0.037391 0.916097 0.000181 4 H 1.966488 2.141035 3.050623 0.097584 1.081353 0.77599157E+01 0.75643842E+02 1.745628 1.631761 -0.914721 2.442088 0.998577 3.499339 9.779257 0.488318 1.286729 -0.707578 -0.012597 -0.042457 0.015724 0.046995 0.008548 0.001067 0.003133 -0.026443 -0.012110 -0.013728 -0.004525 0.018253 1.797898 1.479639 0.282691 -0.178835 2.145439 -0.495386 1.768617 -0.000121 5 H 1.962826 2.399877 0.770005 0.123493 1.027808 0.77056419E+01 0.73974683E+02 1.601780 1.563815 -0.870716 2.469026 0.999177 3.231372 8.573892 0.536091 1.190126 -0.731354 -0.010600 -0.028056 -0.019955 0.036024 0.008167 0.002151 0.001518 -0.027625 0.011056 -0.018019 0.003433 0.014585 1.589323 1.385097 0.141243 0.088170 1.683977 0.267473 1.698895 0.000241 6 H 3.079726 6.223501 1.310479 0.123327 1.082461 0.83455186E+01 0.82352229E+02 1.710547 1.669500 -0.951525 2.435421 0.998340 3.383069 9.328491 0.495602 1.252422 -0.716641 0.010513 0.032341 -0.010463 0.035580 0.008000 -0.000377 -0.002793 -0.022162 0.010167 -0.015376 0.002583 0.012792 1.695701 1.465673 0.188937 -0.048512 1.952182 -0.211118 1.669247 0.000218 7 H 3.043106 5.857143 3.567352 0.096361 1.031286 0.72288491E+01 0.70121515E+02 1.757561 1.621651 -1.239090 2.277444 0.996065 3.839822 11.161781 0.462857 1.364196 -0.688437 0.010115 0.030682 0.025590 0.041213 0.005827 0.001395 -0.000173 0.002551 0.007924 -0.007389 0.002334 0.005055 1.833992 1.438876 0.233566 0.224489 2.017557 0.585888 2.045543 -0.000073 8 H 1.822196 5.167692 8.290277 0.098114 1.195535 0.89929198E+01 0.90832803E+02 1.857419 1.751593 -1.075387 2.369986 0.996500 3.605805 10.212269 0.473988 1.279373 -0.709549 -0.018999 0.040479 -0.018868 0.048533 -0.016404 0.001792 0.000664 -0.026332 0.003616 -0.021794 0.001361 0.020433 1.896576 1.631403 -0.234683 0.120925 2.195645 -0.481247 1.862679 -0.000159 9 H 1.866139 4.965467 10.548281 0.123913 1.042291 0.78677328E+01 0.76133033E+02 1.635727 1.595396 -0.876132 2.467719 0.999043 3.272859 8.796845 0.521752 1.213162 -0.725868 -0.009547 0.028579 0.018443 0.035328 -0.009164 -0.001679 0.001743 -0.027604 0.011019 -0.018459 0.003322 0.015137 1.623319 1.434083 -0.157838 -0.115233 1.699391 0.269466 1.736482 0.000309 10 H 3.236469 1.199886 10.054166 0.123909 1.036839 0.78078919E+01 0.75266990E+02 1.616118 1.578004 -0.899890 2.456669 0.998888 3.255664 8.680043 0.531278 1.195952 -0.729848 0.012123 -0.032132 0.009999 0.035768 -0.010875 -0.000530 0.001251 -0.025767 0.010732 -0.018649 0.003419 0.015229 1.604521 1.443873 -0.192796 0.076059 1.795482 -0.218819 1.574210 0.000295 11 H 3.237934 1.574563 7.801816 0.101239 1.118496 0.82549391E+01 0.81514086E+02 1.770885 1.673762 -0.994452 2.410418 0.997659 3.477044 9.698371 0.487397 1.272637 -0.711347 0.016071 -0.035616 -0.030402 0.049508 -0.012960 -0.005308 0.002204 -0.026127 0.001083 -0.019437 0.000316 0.019120 1.808076 1.572153 -0.176018 -0.148304 1.871316 0.460024 1.980759 -0.000088 12 H 1.512406 -0.566909 4.502439 0.084188 1.258748 0.10218115E+02 0.10571210E+03 1.869794 1.821685 -1.022661 2.384064 0.996447 3.664576 10.234396 0.486122 1.217887 -0.724078 0.037913 -0.012310 -0.025451 0.047293 0.002019 -0.002278 0.004361 0.020156 0.013239 -0.013648 0.004645 0.009003 1.884943 2.074666 -0.160487 -0.348179 1.845400 0.108982 1.734764 0.000158 13 H 2.587548 7.755678 6.893865 0.394616 0.468736 0.28892402E+01 0.22217491E+02 1.041503 1.031087 -1.233209 2.454202 0.999939 2.156825 5.527866 0.577241 1.379869 -0.688531 -0.029426 -0.009150 -0.005054 0.031227 0.004645 -0.008175 0.006395 0.038903 -0.025129 -0.020641 -0.005196 0.025836 1.040792 1.167813 0.115024 0.007099 1.039180 0.037318 0.915384 0.000181 14 H -1.695522 5.265116 8.256356 0.096613 1.086108 0.78014371E+01 0.76152721E+02 1.750789 1.636121 -0.915041 2.441413 0.998502 3.508429 9.812465 0.487650 1.286730 -0.707554 -0.012768 0.042354 -0.016180 0.047102 -0.008493 -0.001266 0.003097 -0.027590 -0.013468 -0.013971 -0.004946 0.018917 1.803440 1.483535 -0.284184 0.179785 2.152782 -0.497989 1.774002 -0.000123 15 H -1.699184 5.006274 10.536974 0.124509 1.026346 0.76916569E+01 0.73805636E+02 1.600060 1.562226 -0.869798 2.469598 0.999223 3.228170 8.562899 0.536460 1.189869 -0.731407 -0.010035 0.028272 0.018876 0.035444 -0.008351 -0.002403 0.001561 -0.027357 0.011274 -0.018070 0.003490 0.014580 1.587585 1.383744 -0.141007 -0.088037 1.682015 0.267057 1.696997 0.000243 16 H -0.582264 1.182650 9.996500 0.125773 1.077115 0.82951812E+01 0.81742416E+02 1.705884 1.665243 -0.948065 2.437531 0.998393 3.373506 9.299640 0.495820 1.253604 -0.716379 0.010078 -0.031345 0.009616 0.034300 -0.008008 0.000497 -0.002804 -0.022401 0.009893 -0.015426 0.002480 0.012946 1.691058 1.462232 -0.187949 0.048239 1.946172 -0.209907 1.664768 0.000218 17 H -0.618884 1.549008 7.739627 0.095473 1.032171 0.72336457E+01 0.70162578E+02 1.756895 1.620904 -1.248563 2.273008 0.996026 3.838402 11.148340 0.463628 1.362036 -0.688878 0.009887 -0.030571 -0.026329 0.041540 -0.005875 -0.001489 -0.000187 0.002316 0.006664 -0.007226 0.001985 0.005241 1.833353 1.438269 -0.233580 -0.224471 2.017052 0.585952 2.044737 -0.000075 18 H 5.484205 2.238459 3.016702 0.095405 1.200620 0.90326723E+01 0.91278304E+02 1.857494 1.751363 -1.056026 2.376029 0.996780 3.611839 10.211099 0.475979 1.273407 -0.710819 -0.018795 -0.041273 0.019379 0.049317 0.016831 -0.002247 0.000615 -0.026007 0.003399 -0.022061 0.001349 0.020712 1.896749 1.631223 0.235126 -0.121168 2.196586 -0.481837 1.862438 -0.000161 19 H 5.528149 2.440684 0.758698 0.125849 1.036835 0.78160289E+01 0.75505992E+02 1.629798 1.589957 -0.871516 2.470334 0.999101 3.263127 8.762519 0.522751 1.212874 -0.725931 -0.009322 -0.028199 -0.018345 0.034909 0.009000 0.001591 0.001512 -0.027292 0.011272 -0.018279 0.003482 0.014797 1.617393 1.429450 0.156777 0.114420 1.693010 0.267594 1.729718 0.000308 20 H -0.425540 6.206265 1.252813 0.123524 1.038660 0.78252168E+01 0.75478934E+02 1.618285 1.579975 -0.906075 2.453920 0.998855 3.258746 8.692022 0.530813 1.196287 -0.729767 0.012259 0.032207 -0.010183 0.035934 0.010961 0.000599 0.001316 -0.025261 0.010611 -0.018492 0.003358 0.015134 1.606684 1.445620 0.193337 -0.076332 1.798189 -0.219479 1.576244 0.000294 21 H -0.424075 5.831588 3.505163 0.101253 1.117034 0.82428590E+01 0.81370164E+02 1.769985 1.673090 -0.993097 2.411102 0.997662 3.474741 9.692487 0.487222 1.273480 -0.711185 0.016178 0.035406 0.030505 0.049456 0.012657 0.005324 0.002307 -0.026152 0.000522 -0.019163 0.000123 0.019040 1.807084 1.571500 0.175767 0.148077 1.870110 0.459407 1.979642 -0.000088 22 H -2.149616 7.973060 6.804540 0.084538 1.258249 0.10216596E+02 0.10572698E+03 1.872252 1.823957 -1.030041 2.381456 0.996414 3.664355 10.246184 0.484699 1.221108 -0.723364 0.037907 0.012606 0.024976 0.047113 -0.002092 0.002252 0.004285 0.020059 0.014148 -0.013708 0.004819 0.008889 1.887472 2.077553 0.160802 0.348919 1.847939 0.109196 1.736925 0.000158 23 C 2.200854 2.966224 2.691061 0.092224 25.433822 0.34746900E+03 0.77779219E+04 7.713074 6.371813 -0.001128 2.015092 0.999066 26.595027 76.321828 0.624478 0.438169 -1.043445 0.007467 0.044757 0.021022 0.050009 -0.008523 -0.001107 -0.005236 0.017565 -0.144342 -0.048584 0.012278 0.036306 8.429480 5.217677 1.489437 -0.084706 7.893928 -1.168690 12.176836 -0.007672 24 C 2.186938 3.117107 1.318394 -0.205040 31.530609 0.47366463E+03 0.11389919E+05 8.698889 7.300980 0.062564 1.983782 0.999194 30.518621 89.059191 0.603579 0.422010 -1.059463 -0.005217 0.007239 0.005318 0.010388 0.008512 0.000168 0.022647 -0.031498 -0.025922 -0.022636 -0.011156 0.033793 9.421792 5.702650 1.261648 -0.269086 8.132375 -1.899129 14.430350 -0.002072 25 C 2.514318 4.364337 0.755306 0.096216 34.480876 0.43787340E+03 0.10315888E+05 9.460346 7.125845 -0.256906 1.929685 0.999184 27.051400 77.925289 0.597851 0.434866 -1.052419 -0.001707 -0.003778 0.008636 0.009579 -0.010325 -0.001568 -0.003119 -0.010899 0.015732 -0.014737 0.004871 0.009866 11.356387 5.961300 1.184501 0.213516 7.868121 -1.309086 20.239739 -0.017082 26 C 2.848290 5.384870 1.637251 -0.195585 31.390380 0.46074392E+03 0.11030449E+05 8.724842 7.220491 0.016481 1.976229 0.998569 30.371911 89.161570 0.602931 0.424331 -1.055367 0.004633 -0.005164 0.007911 0.010522 0.001973 -0.000080 -0.014496 -0.025043 -0.051429 -0.022035 -0.004053 0.026087 9.583258 5.683920 1.223328 0.664024 7.663478 0.506232 15.402376 -0.002724 27 C 2.835839 5.153671 2.996349 0.105237 25.967101 0.35079312E+03 0.79019720E+04 7.964739 6.500386 -0.217851 1.953979 0.997591 26.717294 77.906294 0.601954 0.451709 -1.031483 -0.010339 -0.047719 0.000326 0.048827 -0.015684 -0.004727 0.012864 0.059819 -0.117096 -0.043978 -0.009955 0.053933 8.811196 5.240818 1.460722 0.455335 8.214300 0.164299 12.978468 -0.008275 28 C 2.132003 4.370009 8.657754 0.090996 25.526489 0.34955825E+03 0.78538939E+04 7.763894 6.411303 -0.138026 1.968343 0.998867 26.925495 77.979404 0.618210 0.440965 -1.039469 0.010267 -0.049774 -0.020336 0.054740 0.006629 0.006129 -0.003741 0.012160 -0.130872 -0.044454 0.013415 0.031038 8.492809 5.379426 -1.302540 -0.352889 7.375331 -1.057387 12.723670 -0.011919 29 C 2.126876 4.249828 10.014591 -0.203523 31.306679 0.46162597E+03 0.11047769E+05 8.685337 7.222140 0.038071 1.978718 0.999050 30.457425 89.157607 0.604017 0.423714 -1.056619 -0.001963 -0.004937 -0.001901 0.005643 -0.008326 0.000680 0.023142 -0.029937 -0.030841 -0.024294 -0.009441 0.033735 9.464829 5.804658 -1.336833 0.175395 7.804538 -1.905968 14.785290 -0.000482 30 C 2.516515 3.039144 10.598031 0.094891 34.730815 0.44277070E+03 0.10454031E+05 9.501392 7.163612 -0.234948 1.937410 0.999186 27.061342 77.886081 0.596877 0.434627 -1.053195 -0.001490 0.001680 -0.012315 0.012518 0.010674 0.000843 -0.000516 -0.016814 0.020778 -0.017091 0.006963 0.010127 11.399993 6.159027 -1.373526 -0.238253 7.671015 -1.624787 20.369937 -0.024637 31 C 2.952296 2.019940 9.719479 -0.207145 31.625825 0.47333737E+03 0.11378642E+05 8.712707 7.295046 0.078407 1.989042 0.999233 30.493087 88.934547 0.604324 0.421615 -1.059845 0.004760 0.006388 -0.003997 0.008913 -0.011167 0.001537 -0.008959 -0.043651 -0.058257 -0.020969 -0.014750 0.035718 9.494253 5.984181 -1.352381 -0.513137 7.363898 0.067326 15.134681 -0.000939 32 C 2.950099 2.256039 8.363772 0.103916 24.558186 0.33609634E+03 0.74666672E+04 7.533637 6.266758 -0.073998 1.995139 0.999043 26.352011 75.525403 0.629202 0.438181 -1.042648 -0.011256 0.046153 -0.004106 0.047683 0.013007 -0.002776 0.020986 0.028400 -0.117461 -0.048166 0.008960 0.039206 8.217254 5.246154 -1.275542 0.097443 7.201926 -0.416149 12.203680 -0.011288 33 C 0.691381 1.156147 5.286013 0.566909 23.717792 0.26470188E+03 0.55811409E+04 7.696641 5.838041 -0.118940 2.016212 0.999312 23.081242 66.029728 0.601633 0.482846 -1.010112 0.001806 0.067652 0.024420 0.071947 0.004767 -0.015803 -0.030950 0.003101 0.325646 -0.061911 -0.053869 0.115780 9.056494 9.797544 0.455347 0.521166 12.638217 0.856468 4.733720 -0.003924 34 C 0.684793 -0.354825 4.982986 0.047726 26.637232 0.38698945E+03 0.87955345E+04 7.765658 6.501121 -0.133788 1.982791 0.998728 26.145413 72.770844 0.658013 0.409552 -1.073700 -0.093023 -0.075876 -0.053467 0.131412 0.011436 0.023144 0.021042 0.104532 0.039511 -0.064790 0.003713 0.061078 8.885498 6.652626 0.652935 0.389355 13.203789 -0.053935 6.800077 0.005766 35 C -1.461152 4.439927 8.615918 0.093466 25.399999 0.34682882E+03 0.77597799E+04 7.704901 6.364620 0.001050 2.016120 0.999131 26.572724 76.231598 0.625044 0.437987 -1.043584 0.007324 -0.043462 -0.020368 0.048554 0.007672 0.000266 -0.005525 0.016113 -0.141959 -0.047812 0.012987 0.034825 8.420768 5.212274 -1.488981 0.086178 7.889332 -1.171584 12.160699 -0.007670 36 C -1.475067 4.289044 9.988585 -0.205735 31.503710 0.47316934E+03 0.11374125E+05 8.692012 7.295717 0.064578 1.984840 0.999190 30.498654 88.962498 0.604024 0.421843 -1.059652 -0.005021 -0.008854 -0.004083 0.010967 -0.008164 -0.000900 0.021841 -0.027192 -0.024545 -0.021599 -0.009930 0.031528 9.414338 5.698553 -1.260685 0.270025 8.126474 -1.900719 14.417986 -0.002051 37 C -1.147682 3.041814 10.551673 0.095220 34.541095 0.43873466E+03 0.10340886E+05 9.467678 7.130352 -0.257096 1.929206 0.999155 27.083706 78.026975 0.597997 0.434562 -1.052641 -0.001005 0.002161 -0.008797 0.009114 0.010794 0.001477 -0.002761 -0.010440 0.014353 -0.014762 0.004680 0.010082 11.366162 5.965908 -1.184883 -0.213185 7.872329 -1.311801 20.260249 -0.017079 38 C -0.813705 2.021281 9.669728 -0.199790 31.476030 0.46239306E+03 0.11079460E+05 8.739648 7.233072 0.012336 1.974473 0.998478 30.423460 89.341763 0.602467 0.424293 -1.055425 0.004696 0.007323 -0.007058 0.011202 -0.001167 0.000387 -0.014745 -0.022541 -0.055364 -0.023407 -0.002098 0.025505 9.600002 5.694171 -1.224278 -0.666473 7.672203 0.510475 15.433633 -0.002740 39 C -0.826156 2.252480 8.310630 0.108350 25.911914 0.34978606E+03 0.78728388E+04 7.950791 6.489045 -0.212598 1.955810 0.997594 26.673961 77.722720 0.602819 0.451430 -1.031745 -0.010433 0.047450 0.000305 0.048584 0.014611 0.004135 0.012175 0.057346 -0.123504 -0.045170 -0.008104 0.053274 8.795663 5.231930 -1.458203 -0.454943 8.201796 0.166317 12.953263 -0.008274 40 C 5.794008 3.036142 2.649225 0.096321 25.388701 0.34710711E+03 0.77850029E+04 7.737902 6.390709 -0.143103 1.968220 0.998902 26.826926 77.621459 0.618935 0.441231 -1.039327 0.008591 0.048488 0.021188 0.053608 -0.004999 -0.006463 -0.003864 0.009371 -0.130276 -0.044322 0.015480 0.028842 8.463410 5.362162 1.299493 0.349470 7.356098 -1.056074 12.671970 -0.011899 41 C 5.788881 3.156323 1.292388 -0.206731 31.380035 0.46311743E+03 0.11091434E+05 8.696477 7.232557 0.038401 1.978358 0.999067 30.497079 89.280237 0.603790 0.423569 -1.056802 -0.001471 0.006421 0.003786 0.007598 0.007260 -0.000690 0.021854 -0.027899 -0.030412 -0.023037 -0.008592 0.031629 9.477028 5.812908 1.337464 -0.177623 7.812358 -1.913460 14.805820 -0.000480 42 C -1.145485 4.367007 0.708948 0.094794 34.746874 0.44291369E+03 0.10458617E+05 9.504980 7.165444 -0.236720 1.936888 0.999157 27.069293 77.922383 0.596695 0.434709 -1.053109 -0.002092 -0.002408 0.010799 0.011260 -0.010884 -0.001281 -0.001141 -0.015833 0.020367 -0.016969 0.006846 0.010123 11.405329 6.161228 1.373321 0.239029 7.671907 -1.623903 20.382851 -0.024651 43 C -0.709709 5.386211 1.587500 -0.204712 31.570187 0.47217975E+03 0.11343922E+05 8.702507 7.285805 0.081028 1.990383 0.999257 30.456817 88.803184 0.604744 0.421579 -1.059862 0.004482 -0.006742 0.005231 0.009639 0.011175 -0.001317 -0.008401 -0.044166 -0.055158 -0.019827 -0.015454 0.035282 9.483528 5.976891 1.351364 0.511651 7.357053 0.065303 15.116638 -0.000935 44 C -0.711906 5.150112 2.943207 0.103225 24.588324 0.33663188E+03 0.74818815E+04 7.540593 6.272442 -0.074647 1.994597 0.999055 26.375946 75.621970 0.628784 0.438278 -1.042544 -0.011184 -0.046536 0.005188 0.048141 -0.012767 0.002988 0.021556 0.026752 -0.116802 -0.048305 0.009927 0.038378 8.225360 5.251085 1.275844 -0.098611 7.205956 -0.418882 12.219040 -0.011323 45 C 4.353368 6.250004 6.020966 0.568529 23.697470 0.26442554E+03 0.55742131E+04 7.694824 5.836793 -0.117874 2.016508 0.999370 23.069845 66.004309 0.601381 0.483144 -1.009892 0.001218 -0.067485 -0.023459 0.071457 -0.003917 0.014119 -0.031348 0.001500 0.324167 -0.060858 -0.054289 0.115147 9.054295 9.795323 -0.454863 -0.520845 12.634505 0.856753 4.733058 -0.003936 46 C -2.977227 7.760976 6.323993 0.046619 26.655741 0.38733328E+03 0.88046318E+04 7.764874 6.500366 -0.124378 1.985305 0.998721 26.158103 72.793315 0.658654 0.409093 -1.074082 -0.093825 0.077235 0.054206 0.133067 -0.013373 -0.022377 0.021556 0.105940 0.041203 -0.066161 0.004644 0.061516 8.884495 6.652719 -0.652654 -0.388318 13.201458 -0.053524 6.799307 0.005773 47 N 2.559727 3.402356 7.807469 -0.229820 34.923399 0.56266427E+03 0.13898227E+05 9.039931 7.770797 -0.093706 1.990166 0.998440 28.523296 80.014113 0.616145 0.402451 -1.089613 -0.000449 -0.022908 0.159073 0.160715 -0.023994 -0.005427 0.026101 -0.033155 -0.289437 -0.100618 0.019496 0.081121 9.921144 6.649205 -1.641073 -0.217095 9.117805 -0.814912 13.996423 0.021030 48 N 2.538487 3.963818 3.531170 -0.234686 34.570685 0.56212315E+03 0.13875325E+05 8.946674 7.748983 -0.047539 2.003701 0.998464 28.544793 79.930268 0.619449 0.400580 -1.091370 0.001368 0.021463 -0.163687 0.165094 0.006756 0.002167 0.025662 -0.032893 -0.313932 -0.108371 0.034593 0.073778 9.733196 6.534548 1.945019 0.310774 9.524775 -0.600156 13.140265 0.018816 49 N -1.102273 4.003795 3.499510 -0.232249 35.005318 0.56437360E+03 0.13951697E+05 9.055015 7.783461 -0.099072 1.988198 0.998343 28.566621 80.180622 0.615511 0.402541 -1.089500 -0.000077 0.022904 -0.158237 0.159886 0.023484 0.004864 0.026026 -0.033518 -0.290276 -0.100850 0.019979 0.080871 9.938731 6.660129 1.642714 0.216170 9.129877 -0.819451 14.026186 0.021035 50 N -1.123513 3.442333 7.775809 -0.234846 34.561153 0.56195884E+03 0.13869608E+05 8.944583 7.747749 -0.051748 2.002424 0.998537 28.534181 79.883587 0.619539 0.400570 -1.091428 0.000605 -0.020844 0.163339 0.164665 -0.007206 -0.003003 0.026062 -0.032478 -0.312283 -0.107974 0.034320 0.073654 9.730728 6.533191 -1.944747 -0.310382 9.523396 -0.600451 13.135596 0.018879 51 O 1.832459 1.662698 5.529113 -0.586078 41.357034 0.61854168E+03 0.15426033E+05 9.542666 7.760372 0.174097 2.085450 0.996876 28.916130 77.849159 0.672657 0.365113 -1.132266 -0.020435 0.009231 0.005932 0.023195 0.061884 0.009010 -0.019168 0.091999 0.075781 -0.093512 0.029026 0.064486 10.917296 14.200626 5.847483 1.509389 11.389598 0.864710 7.161666 0.032663 52 O -0.409418 1.738062 5.261137 -0.567654 42.063287 0.64960575E+03 0.16432244E+05 9.742603 8.037315 -0.095682 2.003517 0.995489 28.979398 79.073825 0.649315 0.372909 -1.124121 0.023200 0.010168 0.012574 0.028280 -0.054202 -0.011253 -0.016944 0.077137 0.090631 -0.085172 0.033483 0.051689 11.000853 13.315965 -5.746674 0.090187 12.561678 -0.038706 7.124916 0.029704 53 O 3.266482 8.188480 4.170014 -0.542417 22.415575 0.36570976E+03 0.80048881E+04 6.210734 5.817925 0.539587 2.253663 0.998910 25.520576 64.557974 0.806225 0.347081 -1.145661 0.111756 0.013702 0.101874 0.151841 -0.010373 0.079996 0.064665 0.238778 -0.256242 -0.159865 -0.026116 0.185981 6.428865 6.666424 0.577531 1.516813 7.008490 1.394507 5.611682 0.001301 54 O -1.829551 5.743453 5.777866 -0.585818 41.362218 0.61866085E+03 0.15429898E+05 9.543986 7.761560 0.172879 2.084962 0.996861 28.915540 77.852289 0.672541 0.365155 -1.132223 -0.020530 -0.009809 -0.005590 0.023430 -0.062034 -0.009184 -0.019117 0.092092 0.076030 -0.093705 0.029116 0.064588 10.918821 14.202662 -5.847950 -1.510230 11.390389 0.865410 7.163413 0.032674 55 O 3.252572 5.668089 6.045842 -0.568579 42.086309 0.65007431E+03 0.16446676E+05 9.744646 8.038923 -0.100335 2.001948 0.995595 28.991214 79.106233 0.649422 0.372790 -1.124237 0.022327 -0.010330 -0.013345 0.027987 0.053994 0.011106 -0.017267 0.075821 0.090216 -0.084653 0.033516 0.051138 11.003282 13.319133 5.747750 -0.089889 12.563270 -0.038207 7.127443 0.029786 56 O 6.928504 -0.782329 7.136965 -0.544058 22.429916 0.36602519E+03 0.80134066E+04 6.212886 5.819980 0.537585 2.252913 0.998926 25.529429 64.583903 0.806189 0.347027 -1.145721 0.112798 -0.013803 -0.101157 0.152140 0.009295 -0.080116 0.065039 0.236931 -0.255598 -0.159589 -0.025618 0.185207 6.431145 6.668691 -0.578481 -1.517841 7.011083 1.394740 5.613661 0.001304 57 F 4.368757 2.885113 5.533636 -0.544665 29.564365 0.48998558E+03 0.11339182E+05 7.481326 6.769512 0.321378 2.204544 0.998061 24.532859 60.274158 0.754649 0.350722 -1.162800 -0.000502 -0.043444 -0.003916 0.043623 0.002948 -0.013830 0.001374 0.053885 -0.113666 -0.040216 -0.008024 0.048240 8.269523 12.396740 -0.059181 -0.388541 5.463975 -0.268745 6.947854 0.087445 58 F 0.706753 4.521038 5.773343 -0.544207 29.555186 0.48979433E+03 0.11333652E+05 7.480103 6.768459 0.326081 2.206087 0.998073 24.526362 60.255289 0.754663 0.350750 -1.162777 -0.000962 0.043072 0.004296 0.043297 -0.002729 0.013531 0.001157 0.054385 -0.115067 -0.040539 -0.008051 0.048591 8.268144 12.394162 0.059307 0.388595 5.462906 -0.268511 6.947364 0.087457 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 6.000739 The total net atomic charge of the unit cell is 0.000001 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= 3623 The rms potential error without charges in kcal/mol is= 3.92198 The rms potential error with partial charges in kcal/mol is= 0.85532 The RRMSE value at monopole order= 0.21808 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.86374 The RRMSE value at monopole order with cloud penetration is= 0.22023 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.75485 The RRMSE value at dipole order= 0.19247 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.75698 The RRMSE value at dipole order with cloud penetration= 0.19301 ****************************************************** 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.