72 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.221400 0.000000 0.000000 }, { 0.000000 10.295000 0.000000 }, { 0.000000 0.000000 11.041000 }] Cu 2.884227 9.605544 0.323170 0.794696 Cu 0.726473 0.689456 5.843670 0.794707 Cu 4.337173 4.458044 5.197330 0.794682 Cu 6.494927 5.836956 10.717830 0.794687 H 2.384506 7.362984 8.510403 0.102431 H 2.311570 9.929528 8.976333 0.323383 H 1.322960 8.895910 9.576963 0.325068 H 3.653306 9.097691 7.096051 0.122880 H 4.415886 7.879793 7.436113 0.121834 H 4.810175 10.065422 8.952043 0.137921 H 5.565533 8.719865 8.979645 0.132433 H 1.226194 2.932016 2.989903 0.102431 H 1.299130 0.365472 3.455833 0.323383 H 2.287740 1.399091 4.056463 0.325068 H 7.178794 1.197308 1.575551 0.122880 H 6.416214 2.415207 1.915613 0.121834 H 6.021925 0.229579 3.431543 0.137921 H 5.266567 1.575135 3.459145 0.132433 H 4.836894 2.215484 8.051097 0.102431 H 4.909830 4.782028 7.585167 0.323382 H 5.898440 3.748410 6.984537 0.325067 H 3.568094 3.950191 9.465449 0.122879 H 2.805514 2.732293 9.125387 0.121834 H 2.411225 4.917921 7.609457 0.137921 H 1.655867 3.572365 7.581855 0.132433 H 5.995206 8.079516 2.530597 0.102432 H 5.922270 5.512972 2.064667 0.323383 H 4.933660 6.546590 1.464037 0.325068 H 0.042606 6.344809 3.944949 0.122880 H 0.805186 7.562707 3.604887 0.121834 H 1.199475 5.377078 2.088957 0.137921 H 1.954833 6.722635 2.061355 0.132433 C 3.812899 7.374309 10.048414 0.583288 C 3.040932 8.065103 8.944314 0.077593 C 3.968159 8.567499 7.861192 -0.251820 C 5.112751 9.452869 8.349204 -0.341069 C 5.972098 9.961442 7.221918 0.654125 C 7.019201 2.920692 4.527914 0.583287 C 0.569768 2.229897 3.423814 0.077594 C 6.863941 1.727501 2.340692 -0.251820 C 5.719349 0.842131 2.828704 -0.341070 C 4.860002 0.333558 1.701418 0.654121 C 3.408501 2.226808 6.513086 0.583287 C 4.180468 2.917603 7.617186 0.077592 C 3.253241 3.419999 8.700308 -0.251819 C 2.108649 4.305369 8.212296 -0.341070 C 1.249302 4.813942 9.339582 0.654120 C 0.202199 8.068191 0.992586 0.583288 C 6.651632 7.377397 2.096686 0.077593 C 0.357459 6.875001 3.179808 -0.251819 C 1.502051 5.989631 2.691796 -0.341069 C 2.361398 5.481058 3.819082 0.654121 N 2.228524 9.171815 9.527279 -0.627833 N 1.382176 1.123185 4.006779 -0.627835 N 4.992876 4.024316 7.034221 -0.627824 N 5.839224 6.270685 1.513721 -0.627830 O 3.745018 7.851997 0.186593 -0.516483 O 4.510486 6.385989 9.731537 -0.542881 O 7.041587 0.299585 7.556460 -0.545911 O 5.669521 9.779220 6.039427 -0.549664 O 7.087082 2.443004 5.707093 -0.516483 O 6.321614 3.909011 4.211037 -0.542882 O 3.790513 9.995416 2.035960 -0.545904 O 5.162579 0.515780 0.518927 -0.549659 O 3.476382 2.704496 5.333907 -0.516480 O 2.710914 1.238489 6.829963 -0.542884 O 0.179813 5.447084 9.005040 -0.545900 O 1.551879 4.631721 10.522073 -0.549655 O 0.134318 7.590504 10.854407 -0.516481 O 0.899786 9.056511 1.309463 -0.542881 O 3.430887 4.847916 3.484540 -0.545900 O 2.058821 5.663279 5.001573 -0.549655 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 Cu 2.884227 9.605544 0.323170 0.794696 48.078570 0.96574815E+03 0.25959301E+05 11.544541 10.832586 1.068238 2.240193 0.999225 41.761879 103.623397 0.500087 0.455650 -1.111034 -0.005014 -0.014609 0.084956 0.086349 -0.046028 0.018176 0.033399 -0.028413 0.096846 -0.075570 0.021515 0.054055 12.081202 12.299171 1.211395 1.756241 10.542759 3.216176 13.401675 0.716478 2 Cu 0.726473 0.689456 5.843670 0.794707 48.078189 0.96573751E+03 0.25958926E+05 11.544432 10.832484 1.068302 2.240213 0.999225 41.761887 103.623009 0.500092 0.455647 -1.111037 0.005016 0.014607 0.084958 0.086351 -0.046034 -0.018182 -0.033403 -0.028417 0.096849 -0.075580 0.021521 0.054059 12.081087 12.299051 1.211385 -1.756234 10.542654 -3.216142 13.401558 0.716513 3 Cu 4.337173 4.458044 5.197330 0.794682 48.078630 0.96575125E+03 0.25959433E+05 11.544639 10.832682 1.068133 2.240164 0.999225 41.761560 103.623055 0.500079 0.455657 -1.111028 0.005016 -0.014596 -0.084945 0.086335 0.046025 0.018162 -0.033381 -0.028433 0.096805 -0.075551 0.021513 0.054039 12.081300 12.299278 -1.211404 1.756243 10.542855 -3.216197 13.401766 0.716402 4 Cu 6.494927 5.836956 10.717830 0.794687 48.078752 0.96575383E+03 0.25959509E+05 11.544623 10.832665 1.068174 2.240174 0.999225 41.761755 103.623427 0.500081 0.455654 -1.111030 -0.005014 0.014605 -0.084951 0.086343 0.046024 -0.018169 0.033391 -0.028421 0.096830 -0.075560 0.021512 0.054048 12.081286 12.299259 -1.211407 -1.756249 10.542839 3.216197 13.401758 0.716447 5 H 2.384506 7.362984 8.510403 0.102431 1.147722 0.91203877E+01 0.92253153E+02 1.800232 1.752554 -0.801100 2.484338 0.996977 3.638200 10.241709 0.479487 1.262877 -0.713335 -0.033615 -0.030668 -0.028843 0.053874 0.001824 0.003821 0.008485 -0.000461 -0.011312 -0.010189 0.000322 0.009867 1.823663 1.863422 0.424331 0.157885 2.037496 0.221733 1.570071 0.000302 6 H 2.311570 9.929528 8.976333 0.323383 0.607030 0.40938871E+01 0.35319574E+02 1.383777 1.343488 -1.476686 2.299820 0.995524 2.931131 8.717356 0.429402 1.653342 -0.639973 0.003967 0.021042 -0.020794 0.029847 -0.004745 -0.008130 -0.004889 -0.003153 -0.035444 -0.016866 0.005914 0.010952 1.404261 1.260171 0.020760 -0.067255 1.612077 -0.304405 1.340534 0.001858 7 H 1.322960 8.895910 9.576963 0.325068 0.597992 0.39910929E+01 0.34187498E+02 1.364558 1.320580 -1.352513 2.349835 0.997245 2.930965 8.663381 0.436377 1.638585 -0.641916 -0.026734 -0.008491 -0.004030 0.028338 -0.006029 0.002008 0.004493 0.003237 -0.030680 -0.012328 0.000907 0.011421 1.388650 1.754657 0.129759 -0.155451 1.200350 -0.085735 1.210943 0.000456 8 H 3.653306 9.097691 7.096051 0.122880 1.211500 0.95761590E+01 0.98839391E+02 1.904895 1.826532 -1.221132 2.281810 0.995198 3.872937 11.304904 0.454227 1.306455 -0.701671 0.012816 0.021780 -0.024985 0.035536 0.002899 0.001635 -0.004464 -0.003932 0.017678 -0.007480 -0.000612 0.008092 1.937544 1.724853 -0.187131 0.235887 1.986336 -0.495167 2.101442 0.000683 9 H 4.415886 7.879793 7.436113 0.121834 0.945645 0.72737801E+01 0.70138891E+02 1.632544 1.608509 -0.907253 2.454361 0.997829 3.473005 9.822001 0.476200 1.333884 -0.697526 0.025422 -0.013895 -0.015455 0.032836 -0.002658 -0.006858 0.005265 0.010588 -0.020276 -0.011232 -0.001419 0.012651 1.635101 1.497167 -0.189268 -0.126799 1.902754 0.204005 1.505382 0.000639 10 H 4.810175 10.065422 8.952043 0.137921 0.854811 0.64438465E+01 0.60952770E+02 1.583716 1.558784 -1.074827 2.378113 0.996337 3.601613 10.459385 0.457931 1.414027 -0.679864 -0.009875 0.013323 0.018141 0.024579 0.005294 0.000515 0.005829 0.002121 -0.018462 -0.009516 -0.000129 0.009645 1.589026 1.436330 -0.147865 -0.150019 1.706110 0.209829 1.624637 -0.000138 11 H 5.565533 8.719865 8.979645 0.132433 1.179919 0.95836904E+01 0.99510687E+02 1.910770 1.853432 -1.267482 2.247535 0.995246 4.082166 12.179360 0.438851 1.344163 -0.692678 -0.004524 -0.027898 0.012315 0.030829 -0.006049 0.001379 -0.002485 -0.008377 -0.004920 -0.006538 -0.002402 0.008940 1.946816 1.851940 -0.231485 0.292511 2.028513 -0.486401 1.959994 0.000239 12 H 1.226194 2.932016 2.989903 0.102431 1.147724 0.91204066E+01 0.92253382E+02 1.800233 1.752555 -0.801100 2.484338 0.996977 3.638204 10.241719 0.479488 1.262875 -0.713335 0.033615 0.030668 -0.028843 0.053874 0.001824 -0.003821 -0.008485 -0.000462 -0.011311 -0.010189 0.000322 0.009867 1.823664 1.863423 0.424331 -0.157885 2.037498 -0.221734 1.570071 0.000302 13 H 1.299130 0.365472 3.455833 0.323383 0.607032 0.40939068E+01 0.35319794E+02 1.383781 1.343492 -1.476695 2.299815 0.995524 2.931140 8.717396 0.429400 1.653345 -0.639973 -0.003967 -0.021041 -0.020794 0.029847 -0.004745 0.008130 0.004889 -0.003153 -0.035444 -0.016866 0.005914 0.010952 1.404265 1.260175 0.020760 0.067255 1.612083 0.304406 1.340538 0.001856 14 H 2.287740 1.399091 4.056463 0.325068 0.597993 0.39911010E+01 0.34187594E+02 1.364561 1.320583 -1.352520 2.349832 0.997245 2.930970 8.663407 0.436376 1.638588 -0.641916 0.026734 0.008491 -0.004030 0.028338 -0.006029 -0.002008 -0.004493 0.003237 -0.030680 -0.012328 0.000907 0.011421 1.388652 1.754660 0.129760 0.155451 1.200352 0.085735 1.210945 0.000454 15 H 7.178794 1.197308 1.575551 0.122880 1.211495 0.95761086E+01 0.98838761E+02 1.904892 1.826529 -1.221125 2.281813 0.995198 3.872929 11.304882 0.454226 1.306458 -0.701671 -0.012816 -0.021780 -0.024985 0.035537 0.002899 -0.001635 0.004464 -0.003932 0.017678 -0.007480 -0.000612 0.008092 1.937541 1.724851 -0.187131 -0.235886 1.986333 0.495166 2.101437 0.000683 16 H 6.416214 2.415207 1.915613 0.121834 0.945650 0.72738338E+01 0.70139564E+02 1.632552 1.608516 -0.907265 2.454355 0.997829 3.473020 9.822066 0.476198 1.333886 -0.697525 -0.025422 0.013895 -0.015455 0.032836 -0.002658 0.006858 -0.005265 0.010588 -0.020277 -0.011232 -0.001419 0.012651 1.635109 1.497174 -0.189268 0.126800 1.902764 -0.204007 1.505390 0.000638 17 H 6.021925 0.229579 3.431543 0.137921 0.854811 0.64438507E+01 0.60952832E+02 1.583717 1.558785 -1.074831 2.378111 0.996337 3.601617 10.459405 0.457930 1.414029 -0.679863 0.009875 -0.013323 0.018141 0.024579 0.005294 -0.000515 -0.005829 0.002121 -0.018462 -0.009516 -0.000129 0.009645 1.589027 1.436332 -0.147865 0.150019 1.706112 -0.209829 1.624639 -0.000139 18 H 5.266567 1.575135 3.459145 0.132433 1.179918 0.95836817E+01 0.99510579E+02 1.910769 1.853432 -1.267484 2.247535 0.995246 4.082164 12.179355 0.438851 1.344164 -0.692678 0.004524 0.027898 0.012315 0.030829 -0.006049 -0.001379 0.002485 -0.008377 -0.004919 -0.006538 -0.002402 0.008940 1.946815 1.851940 -0.231485 -0.292511 2.028513 0.486401 1.959994 0.000238 19 H 4.836894 2.215484 8.051097 0.102431 1.147719 0.91203490E+01 0.92252648E+02 1.800227 1.752550 -0.801096 2.484341 0.996977 3.638192 10.241675 0.479488 1.262876 -0.713335 0.033615 -0.030668 0.028843 0.053874 -0.001824 0.003821 -0.008485 -0.000461 -0.011312 -0.010189 0.000322 0.009867 1.823658 1.863418 -0.424329 0.157884 2.037490 -0.221732 1.570067 0.000303 20 H 4.909830 4.782028 7.585167 0.323382 0.607029 0.40938653E+01 0.35319315E+02 1.383771 1.343482 -1.476668 2.299828 0.995525 2.931113 8.717275 0.429404 1.653337 -0.639974 -0.003967 0.021041 0.020793 0.029847 0.004745 -0.008130 0.004888 -0.003153 -0.035442 -0.016865 0.005913 0.010952 1.404255 1.260165 -0.020761 -0.067255 1.612072 0.304405 1.340529 0.001858 21 H 5.898440 3.748410 6.984537 0.325067 0.597991 0.39910810E+01 0.34187356E+02 1.364555 1.320577 -1.352505 2.349839 0.997245 2.930952 8.663325 0.436378 1.638582 -0.641917 0.026734 -0.008492 0.004030 0.028338 0.006028 0.002009 -0.004493 0.003237 -0.030681 -0.012328 0.000907 0.011421 1.388647 1.754654 -0.129760 -0.155450 1.200347 0.085734 1.210939 0.000455 22 H 3.568094 3.950191 9.465449 0.122879 1.211493 0.95760845E+01 0.98838415E+02 1.904887 1.826525 -1.221119 2.281815 0.995198 3.872922 11.304843 0.454228 1.306455 -0.701671 -0.012816 0.021780 0.024985 0.035537 -0.002899 0.001635 0.004464 -0.003931 0.017679 -0.007480 -0.000612 0.008092 1.937536 1.724847 0.187130 0.235886 1.986329 0.495164 2.101432 0.000683 23 H 2.805514 2.732293 9.125387 0.121834 0.945652 0.72738569E+01 0.70139840E+02 1.632554 1.608518 -0.907266 2.454354 0.997829 3.473025 9.822083 0.476198 1.333886 -0.697525 -0.025422 -0.013895 0.015455 0.032836 0.002658 -0.006858 -0.005264 0.010588 -0.020277 -0.011231 -0.001419 0.012651 1.635111 1.497176 0.189269 -0.126800 1.902767 -0.204007 1.505391 0.000637 24 H 2.411225 4.917921 7.609457 0.137921 0.854807 0.64438130E+01 0.60952363E+02 1.583711 1.558779 -1.074818 2.378118 0.996337 3.601600 10.459333 0.457932 1.414027 -0.679864 0.009875 0.013323 -0.018141 0.024579 -0.005294 0.000515 -0.005829 0.002121 -0.018461 -0.009516 -0.000128 0.009644 1.589021 1.436326 0.147865 -0.150018 1.706105 -0.209828 1.624632 -0.000138 25 H 1.655867 3.572365 7.581855 0.132433 1.179917 0.95836767E+01 0.99510520E+02 1.910769 1.853432 -1.267484 2.247534 0.995246 4.082164 12.179357 0.438851 1.344165 -0.692678 0.004524 -0.027898 -0.012315 0.030829 0.006049 0.001379 0.002485 -0.008377 -0.004920 -0.006538 -0.002402 0.008940 1.946816 1.851940 0.231485 0.292511 2.028513 0.486401 1.959994 0.000238 26 H 5.995206 8.079516 2.530597 0.102432 1.147719 0.91203542E+01 0.92252716E+02 1.800228 1.752550 -0.801096 2.484340 0.996977 3.638193 10.241679 0.479488 1.262875 -0.713335 -0.033615 0.030668 0.028843 0.053874 -0.001824 -0.003821 0.008485 -0.000461 -0.011311 -0.010189 0.000322 0.009867 1.823659 1.863418 -0.424329 -0.157884 2.037491 0.221733 1.570067 0.000303 27 H 5.922270 5.512972 2.064667 0.323383 0.607032 0.40939009E+01 0.35319710E+02 1.383778 1.343488 -1.476682 2.299821 0.995524 2.931130 8.717345 0.429403 1.653338 -0.639974 0.003967 -0.021041 0.020793 0.029847 0.004745 0.008130 -0.004888 -0.003153 -0.035443 -0.016865 0.005913 0.010952 1.404262 1.260171 -0.020760 0.067255 1.612079 -0.304406 1.340535 0.001859 28 H 4.933660 6.546590 1.464037 0.325068 0.597992 0.39910913E+01 0.34187469E+02 1.364556 1.320578 -1.352508 2.349838 0.997245 2.930959 8.663351 0.436378 1.638581 -0.641917 -0.026734 0.008491 0.004030 0.028338 0.006029 -0.002009 0.004493 0.003237 -0.030680 -0.012328 0.000907 0.011421 1.388648 1.754655 -0.129760 0.155450 1.200348 -0.085734 1.210941 0.000456 29 H 0.042606 6.344809 3.944949 0.122880 1.211486 0.95760078E+01 0.98837414E+02 1.904879 1.826517 -1.221111 2.281820 0.995198 3.872906 11.304780 0.454229 1.306455 -0.701672 0.012816 -0.021780 0.024985 0.035537 -0.002899 -0.001635 -0.004464 -0.003930 0.017679 -0.007480 -0.000612 0.008092 1.937527 1.724839 0.187129 -0.235884 1.986320 -0.495161 2.101422 0.000683 30 H 0.805186 7.562707 3.604887 0.121834 0.945655 0.72738825E+01 0.70140162E+02 1.632558 1.608522 -0.907271 2.454352 0.997829 3.473031 9.822111 0.476197 1.333887 -0.697525 0.025422 0.013895 0.015455 0.032836 0.002658 0.006858 0.005264 0.010589 -0.020278 -0.011232 -0.001419 0.012651 1.635115 1.497179 0.189269 0.126801 1.902771 0.204008 1.505395 0.000637 31 H 1.199475 5.377078 2.088957 0.137921 0.854810 0.64438425E+01 0.60952715E+02 1.583715 1.558783 -1.074822 2.378115 0.996337 3.601609 10.459367 0.457931 1.414026 -0.679864 -0.009875 -0.013323 -0.018141 0.024579 -0.005294 -0.000515 0.005829 0.002121 -0.018462 -0.009516 -0.000128 0.009644 1.589025 1.436329 0.147865 0.150019 1.706109 0.209829 1.624636 -0.000138 32 H 1.954833 6.722635 2.061355 0.132433 1.179917 0.95836798E+01 0.99510555E+02 1.910769 1.853432 -1.267483 2.247535 0.995246 4.082164 12.179355 0.438851 1.344164 -0.692678 -0.004524 0.027898 -0.012315 0.030829 0.006049 -0.001379 -0.002485 -0.008377 -0.004920 -0.006538 -0.002402 0.008940 1.946815 1.851940 0.231485 -0.292511 2.028513 -0.486401 1.959993 0.000238 33 C 3.812899 7.374309 10.048414 0.583288 20.236969 0.25883806E+03 0.54298260E+04 6.949992 5.815924 -0.098730 2.031591 0.999448 22.633864 64.694407 0.595810 0.490050 -1.005860 0.031904 -0.039825 0.057064 0.076552 0.073571 -0.033051 -0.021683 0.029333 -0.103954 -0.058944 -0.044589 0.103533 7.461310 6.093343 -2.477593 0.424294 7.825890 0.372500 8.464697 -0.001013 34 C 3.040932 8.065103 8.944314 0.077593 24.812836 0.38411415E+03 0.87356297E+04 7.452121 6.542116 -0.035322 2.034279 0.998585 25.522251 71.638373 0.644562 0.417838 -1.065682 -0.035773 0.123962 -0.015345 0.129930 -0.028301 -0.050410 0.045079 -0.008204 -0.095527 -0.071783 -0.011930 0.083713 7.989442 8.247111 -0.127208 -0.933175 7.714795 -1.095723 8.006420 0.002817 35 C 3.968159 8.567499 7.861192 -0.251820 27.336057 0.44569216E+03 0.10669053E+05 8.129708 7.158289 -0.358033 1.861718 0.998269 31.263938 94.268766 0.593472 0.431136 -1.042587 0.024397 0.034907 0.088621 0.098323 0.037868 -0.029552 0.028086 0.033342 -0.062082 -0.066195 0.012875 0.053320 8.702000 8.848443 1.965822 -1.874228 8.262561 -1.960918 8.994997 0.004024 36 C 5.112751 9.452869 8.349204 -0.341069 30.898974 0.49106825E+03 0.11946592E+05 8.605595 7.338429 -0.215489 1.912470 0.996131 31.259991 92.541296 0.612221 0.411240 -1.063549 -0.057866 -0.026651 -0.053925 0.083467 0.031359 0.029144 0.034010 0.012818 -0.073646 -0.047867 -0.018068 0.065935 9.492391 9.640863 2.604448 -2.306330 8.993902 -2.479676 9.842407 0.002318 37 C 5.972098 9.961442 7.221918 0.654125 20.798518 0.24442807E+03 0.50299680E+04 7.045890 5.591128 -0.174051 2.009130 0.999548 21.648957 60.316208 0.620602 0.479600 -1.016254 0.009189 0.010882 -0.004620 0.014973 -0.044183 0.014967 0.002164 -0.077233 -0.197886 -0.070753 -0.021023 0.091776 7.851955 8.642334 2.896674 -1.673752 5.908228 -1.551923 9.005304 -0.002181 38 C 7.019201 2.920692 4.527914 0.583287 20.236971 0.25883808E+03 0.54298275E+04 6.949998 5.815928 -0.098739 2.031588 0.999448 22.633877 64.694490 0.595809 0.490051 -1.005859 -0.031903 0.039826 0.057065 0.076553 0.073571 0.033051 0.021683 0.029334 -0.103955 -0.058944 -0.044589 0.103533 7.461316 6.093349 -2.477596 -0.424294 7.825898 -0.372502 8.464702 -0.001016 39 C 0.569768 2.229897 3.423814 0.077594 24.812840 0.38411429E+03 0.87356353E+04 7.452127 6.542121 -0.035329 2.034277 0.998585 25.522267 71.638473 0.644561 0.417838 -1.065681 0.035773 -0.123963 -0.015345 0.129930 -0.028301 0.050410 -0.045079 -0.008203 -0.095528 -0.071783 -0.011930 0.083713 7.989448 8.247118 -0.127210 0.933178 7.714802 1.095723 8.006425 0.002815 40 C 6.863941 1.727501 2.340692 -0.251820 27.336072 0.44569259E+03 0.10669067E+05 8.129712 7.158292 -0.358036 1.861717 0.998269 31.263955 94.268854 0.593472 0.431136 -1.042587 -0.024398 -0.034908 0.088621 0.098323 0.037868 0.029552 -0.028086 0.033344 -0.062082 -0.066194 0.012874 0.053321 8.702003 8.848446 1.965820 1.874231 8.262566 1.960913 8.994997 0.004023 41 C 5.719349 0.842131 2.828704 -0.341070 30.898943 0.49106781E+03 0.11946579E+05 8.605589 7.338426 -0.215491 1.912469 0.996131 31.259987 92.541287 0.612221 0.411240 -1.063549 0.057866 0.026651 -0.053925 0.083467 0.031360 -0.029144 -0.034011 0.012819 -0.073644 -0.047866 -0.018069 0.065936 9.492383 9.640854 2.604443 2.306326 8.993895 2.479669 9.842400 0.002318 42 C 4.860002 0.333558 1.701418 0.654121 20.798519 0.24442807E+03 0.50299669E+04 7.045887 5.591126 -0.174043 2.009132 0.999548 21.648936 60.316091 0.620602 0.479599 -1.016254 -0.009189 -0.010881 -0.004620 0.014973 -0.044183 -0.014967 -0.002164 -0.077233 -0.197885 -0.070752 -0.021023 0.091775 7.851951 8.642331 2.896672 1.673751 5.908223 1.551923 9.005298 -0.002179 43 C 3.408501 2.226808 6.513086 0.583287 20.236917 0.25883732E+03 0.54298067E+04 6.949982 5.815917 -0.098727 2.031593 0.999448 22.633833 64.694302 0.595810 0.490051 -1.005859 -0.031903 -0.039825 -0.057065 0.076552 -0.073571 -0.033052 0.021683 0.029332 -0.103953 -0.058945 -0.044589 0.103533 7.461298 6.093332 2.477584 0.424289 7.825874 -0.372505 8.464689 -0.001014 44 C 4.180468 2.917603 7.617186 0.077592 24.812805 0.38411377E+03 0.87356147E+04 7.452106 6.542107 -0.035305 2.034285 0.998585 25.522188 71.638053 0.644564 0.417837 -1.065683 0.035772 0.123962 0.015345 0.129929 0.028301 -0.050410 -0.045080 -0.008205 -0.095529 -0.071784 -0.011930 0.083714 7.989423 8.247090 0.127208 -0.933170 7.714780 1.095721 8.006400 0.002817 45 C 3.253241 3.419999 8.700308 -0.251819 27.336015 0.44569164E+03 0.10669037E+05 8.129697 7.158283 -0.358028 1.861720 0.998269 31.263916 94.268661 0.593473 0.431136 -1.042588 -0.024398 0.034907 -0.088621 0.098324 -0.037869 -0.029551 -0.028085 0.033343 -0.062081 -0.066193 0.012873 0.053321 8.701984 8.848421 -1.965812 -1.874215 8.262556 1.960907 8.994975 0.004024 46 C 2.108649 4.305369 8.212296 -0.341070 30.898930 0.49106778E+03 0.11946577E+05 8.605586 7.338426 -0.215485 1.912471 0.996131 31.259969 92.541193 0.612221 0.411240 -1.063549 0.057866 -0.026651 0.053925 0.083467 -0.031360 0.029143 -0.034010 0.012819 -0.073644 -0.047866 -0.018069 0.065935 9.492376 9.640838 -2.604440 -2.306316 8.993902 2.479671 9.842389 0.002313 47 C 1.249302 4.813942 9.339582 0.654120 20.798516 0.24442812E+03 0.50299670E+04 7.045883 5.591124 -0.174040 2.009134 0.999548 21.648915 60.315983 0.620603 0.479599 -1.016255 -0.009189 0.010881 0.004620 0.014973 0.044183 0.014967 -0.002164 -0.077232 -0.197883 -0.070752 -0.021023 0.091774 7.851945 8.642320 -2.896670 -1.673748 5.908223 1.551925 9.005292 -0.002179 48 C 0.202199 8.068191 0.992586 0.583288 20.236943 0.25883770E+03 0.54298165E+04 6.949986 5.815920 -0.098725 2.031593 0.999448 22.633846 64.694335 0.595810 0.490050 -1.005860 0.031903 0.039825 -0.057064 0.076552 -0.073571 0.033052 -0.021683 0.029333 -0.103955 -0.058944 -0.044589 0.103533 7.461302 6.093336 2.477587 -0.424293 7.825878 0.372501 8.464693 -0.001011 49 C 6.651632 7.377397 2.096686 0.077593 24.812809 0.38411373E+03 0.87356150E+04 7.452108 6.542107 -0.035312 2.034283 0.998585 25.522212 71.638164 0.644564 0.417837 -1.065683 -0.035773 -0.123962 0.015345 0.129930 0.028300 0.050410 0.045080 -0.008204 -0.095527 -0.071783 -0.011930 0.083713 7.989426 8.247095 0.127211 0.933172 7.714780 -1.095716 8.006403 0.002818 50 C 0.357459 6.875001 3.179808 -0.251819 27.336027 0.44569193E+03 0.10669046E+05 8.129701 7.158287 -0.358031 1.861719 0.998269 31.263925 94.268714 0.593472 0.431136 -1.042587 0.024398 -0.034908 -0.088621 0.098324 -0.037868 0.029551 0.028085 0.033345 -0.062081 -0.066193 0.012872 0.053321 8.701988 8.848429 -1.965813 1.874222 8.262556 -1.960901 8.994980 0.004025 51 C 1.502051 5.989631 2.691796 -0.341069 30.898942 0.49106814E+03 0.11946588E+05 8.605590 7.338431 -0.215488 1.912470 0.996131 31.259980 92.541260 0.612221 0.411241 -1.063549 -0.057866 0.026651 0.053925 0.083467 -0.031360 -0.029144 0.034011 0.012819 -0.073644 -0.047866 -0.018069 0.065936 9.492381 9.640842 -2.604440 2.306317 8.993909 -2.479669 9.842391 0.002316 52 C 2.361398 5.481058 3.819082 0.654121 20.798497 0.24442788E+03 0.50299597E+04 7.045875 5.591119 -0.174039 2.009134 0.999548 21.648889 60.315855 0.620604 0.479599 -1.016255 0.009189 -0.010881 0.004620 0.014973 0.044182 -0.014967 0.002164 -0.077231 -0.197880 -0.070751 -0.021022 0.091773 7.851935 8.642309 -2.896665 1.673745 5.908215 -1.551921 9.005282 -0.002181 53 N 2.228524 9.171815 9.527279 -0.627833 34.562463 0.64293928E+03 0.16494419E+05 8.898505 8.167358 -0.385957 1.864086 0.996247 32.518499 94.358993 0.613641 0.389067 -1.093875 0.051184 -0.103171 -0.066506 0.132993 -0.057400 -0.037872 -0.014086 0.003156 -0.182365 -0.085365 -0.004604 0.089969 9.299857 10.329970 -1.469223 -1.148224 8.742756 -0.531772 8.826844 0.049851 54 N 1.382176 1.123185 4.006779 -0.627835 34.562645 0.64294368E+03 0.16494560E+05 8.898531 8.167381 -0.385958 1.864084 0.996247 32.518621 94.359419 0.613641 0.389067 -1.093875 -0.051183 0.103171 -0.066509 0.132994 -0.057401 0.037874 0.014086 0.003156 -0.182369 -0.085367 -0.004604 0.089971 9.299884 10.329999 -1.469228 1.148229 8.742782 0.531774 8.826871 0.049853 55 N 4.992876 4.024316 7.034221 -0.627824 34.561761 0.64292207E+03 0.16493856E+05 8.898366 8.167233 -0.385936 1.864099 0.996247 32.518035 94.357086 0.613648 0.389066 -1.093876 -0.051186 -0.103169 0.066502 0.132990 0.057398 -0.037871 0.014080 0.003152 -0.182364 -0.085361 -0.004607 0.089967 9.299708 10.329798 1.469179 -1.148206 8.742633 0.531771 8.826692 0.049859 56 N 5.839224 6.270685 1.513721 -0.627830 34.562177 0.64293216E+03 0.16494188E+05 8.898453 8.167310 -0.385952 1.864090 0.996247 32.518316 94.358273 0.613643 0.389067 -1.093875 0.051185 0.103170 0.066503 0.132991 0.057399 0.037872 -0.014083 0.003155 -0.182362 -0.085362 -0.004606 0.089968 9.299801 10.329903 1.469207 1.148218 8.742714 -0.531772 8.826785 0.049851 57 O 3.745018 7.851997 0.186593 -0.516483 33.246152 0.57951654E+03 0.14162593E+05 8.126429 7.454275 0.293492 2.160490 0.994343 27.060254 71.183959 0.697032 0.359564 -1.141153 0.005245 -0.017148 -0.012052 0.021606 0.007288 -0.011085 0.043377 -0.030169 0.048944 -0.041222 -0.014178 0.055400 8.437145 6.733513 -1.413448 -0.197756 7.729553 1.950122 10.848371 0.067754 58 O 4.510486 6.385989 9.731537 -0.542881 35.881456 0.57961493E+03 0.14151690E+05 8.552714 7.451709 0.506346 2.221274 0.995063 27.390067 71.786985 0.698287 0.359256 -1.142519 -0.021373 0.018021 0.009153 0.029416 0.008244 -0.040322 0.018985 0.015794 -0.157567 -0.073060 0.023026 0.050033 9.131766 9.374824 -3.418388 0.238951 11.569449 1.464994 6.451025 0.045877 59 O 7.041587 0.299585 7.556460 -0.545911 32.098586 0.49884164E+03 0.11721833E+05 7.880671 6.800046 0.788564 2.304066 0.999132 27.023681 69.304747 0.749861 0.347610 -1.152877 -0.026833 0.010669 0.004232 0.029185 0.044158 -0.001999 -0.022171 0.033583 -0.065165 -0.048270 -0.012386 0.060656 8.479631 11.251517 3.228590 -0.329517 7.254582 -1.125400 6.932795 0.078345 60 O 5.669521 9.779220 6.039427 -0.549664 28.600683 0.47770889E+03 0.11106653E+05 7.221760 6.666373 1.026929 2.379679 0.999177 27.031287 69.002139 0.755160 0.348857 -1.151615 -0.046273 -0.003821 0.012854 0.048177 -0.046672 0.049192 0.005851 -0.090698 0.098955 -0.098907 0.036496 0.062411 7.413807 5.815615 0.608244 0.092646 5.421473 -0.147900 11.004334 0.031236 61 O 7.087082 2.443004 5.707093 -0.516483 33.246259 0.57951895E+03 0.14162667E+05 8.126446 7.454290 0.293492 2.160489 0.994343 27.060307 71.184135 0.697032 0.359564 -1.141153 -0.005245 0.017150 -0.012052 0.021607 0.007288 0.011084 -0.043377 -0.030169 0.048948 -0.041222 -0.014178 0.055400 8.437163 6.733524 -1.413448 0.197755 7.729567 -1.950128 10.848399 0.067758 62 O 6.321614 3.909011 4.211037 -0.542882 35.881315 0.57961186E+03 0.14151595E+05 8.552685 7.451683 0.506360 2.221279 0.995063 27.390024 71.786787 0.698289 0.359255 -1.142520 0.021373 -0.018020 0.009154 0.029417 0.008244 0.040322 -0.018985 0.015794 -0.157572 -0.073060 0.023027 0.050034 9.131735 9.374790 -3.418378 -0.238945 11.569408 -1.464993 6.451006 0.045876 63 O 3.790513 9.995416 2.035960 -0.545904 32.098159 0.49883337E+03 0.11721588E+05 7.880600 6.799987 0.788578 2.304074 0.999132 27.023493 69.304083 0.749865 0.347610 -1.152878 0.026834 -0.010668 0.004233 0.029185 0.044158 0.002000 0.022172 0.033584 -0.065147 -0.048271 -0.012383 0.060654 8.479552 11.251412 3.228554 0.329509 7.254514 1.125385 6.932729 0.078355 64 O 5.162579 0.515780 0.518927 -0.549659 28.600488 0.47770467E+03 0.11106530E+05 7.221728 6.666345 1.026939 2.379685 0.999177 27.031176 69.001765 0.755162 0.348857 -1.151615 0.046273 0.003822 0.012855 0.048177 -0.046669 -0.049191 -0.005850 -0.090694 0.098951 -0.098903 0.036495 0.062408 7.413774 5.815589 0.608240 -0.092645 5.421450 0.147900 11.004281 0.031248 65 O 3.476382 2.704496 5.333907 -0.516480 33.245900 0.57951069E+03 0.14162411E+05 8.126383 7.454232 0.293495 2.160494 0.994343 27.060128 71.183476 0.697035 0.359564 -1.141153 -0.005245 -0.017151 0.012054 0.021609 -0.007286 -0.011086 -0.043377 -0.030171 0.048942 -0.041221 -0.014180 0.055401 8.437097 6.733474 1.413438 -0.197759 7.729508 -1.950113 10.848310 0.067759 66 O 2.710914 1.238489 6.829963 -0.542884 35.881726 0.57962068E+03 0.14151872E+05 8.552773 7.451760 0.506335 2.221268 0.995063 27.390163 71.787449 0.698282 0.359257 -1.142518 0.021374 0.018019 -0.009150 0.029416 -0.008246 -0.040324 -0.018985 0.015793 -0.157550 -0.073057 0.023024 0.050033 9.131830 9.374893 3.418410 0.238952 11.569522 -1.465011 6.451074 0.045876 67 O 0.179813 5.447084 9.005040 -0.545900 32.097840 0.49882743E+03 0.11721412E+05 7.880545 6.799945 0.788586 2.304078 0.999132 27.023365 69.303622 0.749868 0.347610 -1.152878 0.026835 0.010667 -0.004234 0.029186 -0.044159 -0.002001 0.022172 0.033584 -0.065133 -0.048271 -0.012381 0.060653 8.479490 11.251323 -3.228527 -0.329506 7.254468 1.125372 6.932678 0.078365 68 O 1.551879 4.631721 10.522073 -0.549655 28.600244 0.47769946E+03 0.11106377E+05 7.221684 6.666306 1.026957 2.379692 0.999177 27.031062 69.001348 0.755164 0.348857 -1.151616 0.046273 -0.003822 -0.012856 0.048178 0.046666 0.049190 -0.005850 -0.090690 0.098944 -0.098899 0.036493 0.062406 7.413727 5.815553 -0.608234 0.092646 5.421421 0.147901 11.004206 0.031253 69 O 0.134318 7.590504 10.854407 -0.516481 33.245974 0.57951247E+03 0.14162467E+05 8.126398 7.454247 0.293493 2.160492 0.994343 27.060167 71.183641 0.697034 0.359564 -1.141153 0.005244 0.017148 0.012053 0.021606 -0.007287 0.011085 0.043377 -0.030170 0.048942 -0.041222 -0.014178 0.055400 8.437113 6.733487 1.413441 0.197756 7.729520 1.950112 10.848332 0.067755 70 O 0.899786 9.056511 1.309463 -0.542881 35.881593 0.57961797E+03 0.14151786E+05 8.552743 7.451735 0.506339 2.221271 0.995063 27.390113 71.787204 0.698285 0.359256 -1.142519 -0.021374 -0.018020 -0.009152 0.029416 -0.008245 0.040323 0.018986 0.015794 -0.157560 -0.073058 0.023025 0.050033 9.131797 9.374857 3.418397 -0.238952 11.569484 1.465004 6.451051 0.045877 71 O 3.430887 4.847916 3.484540 -0.545900 32.097678 0.49882438E+03 0.11721321E+05 7.880514 6.799920 0.788598 2.304083 0.999132 27.023310 69.303390 0.749870 0.347609 -1.152878 -0.026837 -0.010666 -0.004237 0.029188 -0.044158 0.002001 -0.022172 0.033585 -0.065120 -0.048272 -0.012379 0.060651 8.479455 11.251278 -3.228510 0.329502 7.254439 -1.125365 6.932649 0.078367 72 O 2.058821 5.663279 5.001573 -0.549655 28.600135 0.47769706E+03 0.11106307E+05 7.221664 6.666289 1.026969 2.379696 0.999177 27.031013 69.001164 0.755165 0.348857 -1.151616 -0.046273 0.003821 -0.012856 0.048177 0.046664 -0.049188 0.005849 -0.090688 0.098941 -0.098896 0.036491 0.062404 7.413707 5.815537 -0.608231 -0.092646 5.421407 -0.147901 11.004177 0.031250 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.998208 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= 672 The rms potential error without charges in kcal/mol is= 2.62738 The rms potential error with partial charges in kcal/mol is= 0.65361 The RRMSE value at monopole order= 0.24877 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.65113 The RRMSE value at monopole order with cloud penetration is= 0.24782 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.43097 The RRMSE value at dipole order= 0.16403 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.42485 The RRMSE value at dipole order with cloud penetration= 0.16170 ****************************************************** 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.