72 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.220000 0.000000 0.000000 }, { 0.000000 10.463000 0.000000 }, { 0.000000 0.000000 11.190000 }] Zn 2.686562 7.102284 2.340948 0.863646 Zn 6.296562 3.360716 3.254052 0.863646 Zn 0.923438 1.870784 8.849052 0.863646 Zn 4.533438 8.592216 7.935948 0.863646 H 2.895220 4.812980 5.326440 0.090955 H 0.931380 5.262889 6.423060 0.115607 H 1.790560 6.581227 6.702810 0.121507 H 6.859000 6.612616 4.778130 0.139646 H 0.866400 7.920491 5.102640 0.105253 H 3.963780 6.612616 4.241010 0.354009 H 2.873560 7.418267 4.766940 0.337776 H 6.505220 5.650020 0.268560 0.090955 H 4.541380 5.200111 10.361940 0.115607 H 5.400560 3.881773 10.082190 0.121507 H 3.249000 3.850384 0.816870 0.139647 H 4.476400 2.542509 0.492360 0.105253 H 0.353780 3.850384 1.353990 0.354009 H 6.483560 3.044733 0.828060 0.337776 H 0.714780 10.044480 5.863560 0.090956 H 2.678620 0.031389 4.766940 0.115607 H 1.819440 1.349727 4.487190 0.121507 H 3.971000 1.381116 6.411870 0.139647 H 2.743600 2.688991 6.087360 0.105253 H 6.866220 1.381116 6.948990 0.354009 H 0.736440 2.186767 6.423060 0.337776 H 4.324780 0.418520 10.921440 0.090955 H 6.288620 -0.031389 0.828060 0.115607 H 5.429440 9.113273 1.107810 0.121507 H 0.361000 9.081884 10.373130 0.139646 H 6.353600 7.774009 10.697640 0.105253 H 3.256220 9.081884 9.836010 0.354009 H 4.346440 8.276233 10.361940 0.337776 C 1.517644 4.914471 3.803481 0.587726 C 2.300292 5.625955 4.918005 0.081829 C 1.351584 6.113531 5.996721 -0.225549 C 0.260642 7.036367 5.487576 -0.278751 C 6.585362 7.583582 6.590910 0.626381 C 5.127644 5.548529 1.791519 0.587726 C 5.910292 4.837045 0.676995 0.081829 C 4.961584 4.349469 10.788279 -0.225549 C 3.870642 3.426632 0.107424 -0.278751 C 2.975362 2.879418 10.194090 0.626381 C 2.092356 10.145971 7.386519 0.587726 C 1.309708 0.394455 6.271995 0.081829 C 2.258416 0.882031 5.193279 -0.225549 C 3.349358 1.804867 5.702424 -0.278751 C 4.244638 2.352082 4.599090 0.626381 C 5.702356 0.317029 9.398481 0.587726 C 4.919708 10.068545 10.513005 0.081829 C 5.868416 9.580969 0.401721 -0.225549 C 6.959358 8.658133 11.082576 -0.278751 C 0.634638 8.110918 0.995910 0.626381 N 3.123372 6.716200 4.361862 -0.690121 N 6.733372 3.746800 1.233138 -0.690121 N 0.486628 1.484700 6.828138 -0.690121 N 4.096628 8.978300 9.956862 -0.690121 O 1.634608 5.299509 2.625174 -0.524215 O 0.773262 3.963384 4.191774 -0.558283 O 5.529076 8.210316 6.201498 -0.572351 O 6.820012 7.414082 7.801668 -0.575066 O 5.244608 5.163491 2.969826 -0.524215 O 4.383262 6.499616 1.403226 -0.558283 O 1.919076 2.252684 10.583502 -0.572350 O 3.210012 3.048918 8.983332 -0.575066 O 1.975392 0.068009 8.564826 -0.524215 O 2.836738 9.194884 6.998226 -0.558283 O 5.300924 2.978816 4.988502 -0.572350 O 4.009988 2.182582 3.388332 -0.575065 O 5.585392 10.394991 8.220174 -0.524215 O 6.446738 1.268116 9.786774 -0.558283 O 1.690924 7.484184 0.606498 -0.572350 O 0.399988 8.280418 2.206668 -0.575065 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 Zn 2.686562 7.102284 2.340948 0.863646 75.995549 0.17704880E+04 0.55567749E+05 14.855048 13.896695 0.487872 2.011356 0.998872 46.010144 124.755565 0.477106 0.409036 -1.137500 0.007827 0.002793 -0.079246 0.079680 0.054372 -0.002753 0.026285 -0.101076 -0.106171 -0.063425 -0.032563 0.095987 15.609087 17.365965 -2.351889 0.547730 12.934292 -3.374748 16.527004 0.000013 2 Zn 6.296562 3.360716 3.254052 0.863646 75.995546 0.17704879E+04 0.55567745E+05 14.855048 13.896694 0.487872 2.011356 0.998872 46.010143 124.755561 0.477106 0.409036 -1.137500 0.007827 -0.002793 0.079246 0.079680 -0.054372 0.002753 0.026285 -0.101076 -0.106172 -0.063424 -0.032563 0.095987 15.609087 17.365965 2.351889 -0.547730 12.934292 -3.374748 16.527003 0.000013 3 Zn 0.923438 1.870784 8.849052 0.863646 75.995558 0.17704883E+04 0.55567758E+05 14.855049 13.896695 0.487872 2.011356 0.998872 46.010147 124.755575 0.477106 0.409036 -1.137500 -0.007827 0.002793 0.079246 0.079680 -0.054372 -0.002753 -0.026285 -0.101076 -0.106171 -0.063424 -0.032563 0.095987 15.609088 17.365966 2.351890 0.547731 12.934293 3.374748 16.527005 0.000013 4 Zn 4.533438 8.592216 7.935948 0.863646 75.995558 0.17704883E+04 0.55567760E+05 14.855050 13.896696 0.487872 2.011356 0.998872 46.010147 124.755577 0.477106 0.409036 -1.137500 -0.007827 -0.002793 -0.079245 0.079680 0.054372 0.002753 -0.026285 -0.101076 -0.106172 -0.063424 -0.032563 0.095987 15.609088 17.365966 -2.351889 -0.547730 12.934294 3.374749 16.527005 0.000013 5 H 2.895220 4.812980 5.326440 0.090955 1.344573 0.11044662E+02 0.11714173E+03 1.989153 1.915312 -0.988305 2.371719 0.994810 3.965683 11.414777 0.463649 1.245540 -0.716123 0.028442 -0.038495 0.022313 0.052808 -0.003091 0.001671 -0.004429 -0.003148 -0.008452 -0.005211 -0.001869 0.007080 2.029309 1.971513 -0.503845 0.171369 2.416324 -0.268904 1.700089 0.000004 6 H 0.931380 5.262889 6.423060 0.115607 1.226329 0.10057397E+02 0.10443630E+03 1.889402 1.847303 -1.034933 2.370344 0.996977 3.772445 10.823190 0.463573 1.272395 -0.710720 -0.019545 -0.022126 0.012601 0.032099 0.005391 -0.004199 -0.009745 0.002604 -0.029057 -0.014923 0.000628 0.014294 1.899240 1.660335 0.230430 -0.158601 2.317070 -0.266740 1.720315 0.000004 7 H 1.790560 6.581227 6.702810 0.121507 1.089785 0.85203655E+01 0.85407635E+02 1.783519 1.731668 -1.165438 2.325786 0.994955 3.670488 10.557102 0.462983 1.319782 -0.699921 0.007420 0.019436 0.022858 0.030908 -0.004186 0.007845 0.002459 0.010149 0.008236 -0.010340 -0.000858 0.011198 1.803732 1.668885 0.177066 0.248861 1.802678 0.367766 1.939632 0.000004 8 H 6.859000 6.612616 4.778130 0.139646 1.077607 0.84821710E+01 0.85691856E+02 1.827245 1.768964 -1.296004 2.258974 0.993383 3.899326 11.592776 0.438239 1.383446 -0.685570 -0.025535 -0.018313 -0.015870 0.035203 0.002015 0.006188 0.000502 0.006478 -0.006067 -0.005938 -0.002482 0.008421 1.858696 1.897652 0.190886 0.355171 1.682325 0.366664 1.996111 0.000003 9 H 0.866400 7.920491 5.102640 0.105253 1.435867 0.12620597E+02 0.13956864E+03 2.122174 2.079363 -1.378994 2.172130 0.991685 4.489531 13.564460 0.431108 1.284730 -0.704624 0.028245 0.019582 -0.004242 0.034630 0.005076 -0.003030 -0.008859 -0.004442 -0.042390 -0.017180 0.001752 0.015427 2.142374 2.076799 0.344250 -0.204151 2.481772 -0.112397 1.868552 0.000003 10 H 3.963780 6.612616 4.241010 0.354009 0.460127 0.27674502E+01 0.21518358E+02 1.126489 1.087433 -1.170847 2.467623 0.999985 2.455576 6.796988 0.491610 1.602346 -0.648933 0.022126 -0.000703 0.000386 0.022141 0.006817 -0.001566 -0.004483 -0.003013 -0.040815 -0.014489 -0.000012 0.014501 1.145538 1.441021 -0.049909 -0.131915 0.978114 0.053025 1.017480 0.000003 11 H 2.873560 7.418267 4.766940 0.337776 0.466693 0.28912439E+01 0.22761306E+02 1.142239 1.115055 -1.168234 2.460664 0.999962 2.549520 7.134725 0.482452 1.612647 -0.646952 -0.006966 0.015583 0.015799 0.023259 0.005340 -0.008846 0.002712 -0.005694 -0.032975 -0.016294 0.004444 0.011851 1.155837 1.104689 -0.085073 -0.106719 1.292614 0.178943 1.070207 0.000003 12 H 6.505220 5.650020 0.268560 0.090955 1.344573 0.11044656E+02 0.11714166E+03 1.989152 1.915311 -0.988305 2.371719 0.994810 3.965682 11.414775 0.463649 1.245540 -0.716123 0.028442 0.038495 -0.022313 0.052808 0.003091 -0.001671 -0.004429 -0.003148 -0.008452 -0.005211 -0.001869 0.007080 2.029309 1.971513 0.503845 -0.171369 2.416324 -0.268904 1.700089 0.000003 13 H 4.541380 5.200111 10.361940 0.115607 1.226329 0.10057392E+02 0.10443624E+03 1.889402 1.847303 -1.034933 2.370344 0.996977 3.772444 10.823188 0.463573 1.272395 -0.710720 -0.019545 0.022126 -0.012601 0.032099 -0.005391 0.004199 -0.009745 0.002604 -0.029057 -0.014923 0.000628 0.014294 1.899240 1.660335 -0.230430 0.158601 2.317070 -0.266740 1.720315 0.000004 14 H 5.400560 3.881773 10.082190 0.121507 1.089785 0.85203662E+01 0.85407646E+02 1.783520 1.731668 -1.165438 2.325786 0.994955 3.670488 10.557103 0.462983 1.319782 -0.699921 0.007420 -0.019436 -0.022858 0.030908 0.004186 -0.007845 0.002459 0.010149 0.008236 -0.010340 -0.000858 0.011198 1.803732 1.668885 -0.177066 -0.248861 1.802679 0.367766 1.939633 0.000004 15 H 3.249000 3.850384 0.816870 0.139647 1.077607 0.84821745E+01 0.85691902E+02 1.827245 1.768964 -1.296005 2.258974 0.993383 3.899326 11.592778 0.438239 1.383446 -0.685570 -0.025535 0.018313 0.015870 0.035203 -0.002015 -0.006188 0.000502 0.006478 -0.006067 -0.005938 -0.002482 0.008421 1.858696 1.897652 -0.190886 -0.355171 1.682326 0.366664 1.996111 0.000003 16 H 4.476400 2.542509 0.492360 0.105253 1.435867 0.12620599E+02 0.13956865E+03 2.122174 2.079362 -1.378994 2.172130 0.991685 4.489532 13.564460 0.431109 1.284729 -0.704624 0.028245 -0.019582 0.004242 0.034630 -0.005076 0.003031 -0.008859 -0.004442 -0.042390 -0.017180 0.001752 0.015427 2.142374 2.076799 -0.344250 0.204152 2.481771 -0.112398 1.868552 0.000003 17 H 0.353780 3.850384 1.353990 0.354009 0.460127 0.27674507E+01 0.21518362E+02 1.126489 1.087433 -1.170847 2.467623 0.999985 2.455576 6.796987 0.491610 1.602345 -0.648933 0.022126 0.000703 -0.000386 0.022141 -0.006817 0.001566 -0.004483 -0.003013 -0.040815 -0.014489 -0.000012 0.014501 1.145538 1.441021 0.049909 0.131915 0.978114 0.053025 1.017480 0.000003 18 H 6.483560 3.044733 0.828060 0.337776 0.466693 0.28912439E+01 0.22761306E+02 1.142239 1.115055 -1.168234 2.460664 0.999962 2.549520 7.134725 0.482452 1.612647 -0.646952 -0.006966 -0.015583 -0.015799 0.023259 -0.005340 0.008846 0.002712 -0.005694 -0.032975 -0.016294 0.004444 0.011851 1.155837 1.104689 0.085073 0.106719 1.292615 0.178943 1.070207 0.000003 19 H 0.714780 10.044480 5.863560 0.090956 1.344572 0.11044653E+02 0.11714161E+03 1.989152 1.915311 -0.988305 2.371719 0.994810 3.965681 11.414773 0.463649 1.245540 -0.716123 -0.028442 -0.038495 -0.022313 0.052808 0.003091 0.001671 0.004429 -0.003148 -0.008452 -0.005211 -0.001869 0.007080 2.029308 1.971513 0.503845 0.171369 2.416323 0.268904 1.700089 0.000004 20 H 2.678620 0.031389 4.766940 0.115607 1.226329 0.10057391E+02 0.10443622E+03 1.889402 1.847302 -1.034933 2.370344 0.996977 3.772444 10.823186 0.463573 1.272395 -0.710720 0.019545 -0.022126 -0.012601 0.032099 -0.005391 -0.004199 0.009745 0.002604 -0.029057 -0.014923 0.000628 0.014294 1.899239 1.660334 -0.230430 -0.158601 2.317069 0.266740 1.720315 0.000004 21 H 1.819440 1.349727 4.487190 0.121507 1.089785 0.85203660E+01 0.85407639E+02 1.783519 1.731668 -1.165438 2.325787 0.994955 3.670488 10.557101 0.462984 1.319782 -0.699921 -0.007420 0.019436 -0.022858 0.030908 0.004186 0.007845 -0.002459 0.010149 0.008236 -0.010340 -0.000858 0.011198 1.803732 1.668884 -0.177066 0.248861 1.802678 -0.367766 1.939632 0.000004 22 H 3.971000 1.381116 6.411870 0.139647 1.077607 0.84821723E+01 0.85691872E+02 1.827245 1.768964 -1.296005 2.258974 0.993383 3.899326 11.592776 0.438240 1.383445 -0.685570 0.025535 -0.018313 0.015870 0.035203 -0.002015 0.006188 -0.000502 0.006478 -0.006067 -0.005938 -0.002482 0.008421 1.858696 1.897651 -0.190886 0.355171 1.682325 -0.366664 1.996111 0.000003 23 H 2.743600 2.688991 6.087360 0.105253 1.435867 0.12620597E+02 0.13956863E+03 2.122174 2.079362 -1.378994 2.172130 0.991685 4.489531 13.564458 0.431108 1.284729 -0.704624 -0.028245 0.019582 0.004242 0.034630 -0.005076 -0.003031 0.008859 -0.004442 -0.042390 -0.017180 0.001752 0.015427 2.142374 2.076799 -0.344250 -0.204151 2.481771 0.112397 1.868552 0.000003 24 H 6.866220 1.381116 6.948990 0.354009 0.460127 0.27674502E+01 0.21518358E+02 1.126489 1.087433 -1.170847 2.467623 0.999985 2.455576 6.796988 0.491610 1.602346 -0.648933 -0.022126 -0.000703 -0.000386 0.022141 -0.006817 -0.001566 0.004483 -0.003013 -0.040815 -0.014489 -0.000012 0.014501 1.145538 1.441021 0.049909 -0.131915 0.978114 -0.053025 1.017480 0.000003 25 H 0.736440 2.186767 6.423060 0.337776 0.466693 0.28912439E+01 0.22761306E+02 1.142239 1.115055 -1.168233 2.460664 0.999962 2.549520 7.134725 0.482452 1.612647 -0.646952 0.006966 0.015583 -0.015799 0.023259 -0.005340 -0.008846 -0.002712 -0.005694 -0.032975 -0.016294 0.004444 0.011851 1.155837 1.104689 0.085073 -0.106719 1.292614 -0.178943 1.070207 0.000003 26 H 4.324780 0.418520 10.921440 0.090955 1.344573 0.11044657E+02 0.11714167E+03 1.989153 1.915312 -0.988305 2.371719 0.994810 3.965682 11.414777 0.463649 1.245541 -0.716123 -0.028442 0.038495 0.022313 0.052808 -0.003091 -0.001671 0.004429 -0.003148 -0.008452 -0.005211 -0.001869 0.007080 2.029309 1.971513 -0.503845 -0.171369 2.416324 0.268904 1.700090 0.000003 27 H 6.288620 -0.031389 0.828060 0.115607 1.226329 0.10057398E+02 0.10443632E+03 1.889403 1.847303 -1.034933 2.370344 0.996977 3.772445 10.823192 0.463573 1.272395 -0.710720 0.019545 0.022126 0.012601 0.032099 0.005391 0.004199 0.009745 0.002604 -0.029057 -0.014923 0.000628 0.014294 1.899241 1.660335 0.230430 0.158602 2.317070 0.266740 1.720316 0.000004 28 H 5.429440 9.113273 1.107810 0.121507 1.089786 0.85203709E+01 0.85407703E+02 1.783520 1.731668 -1.165439 2.325786 0.994955 3.670489 10.557106 0.462983 1.319782 -0.699921 -0.007420 -0.019436 0.022858 0.030908 -0.004186 -0.007845 -0.002459 0.010149 0.008236 -0.010340 -0.000858 0.011198 1.803732 1.668885 0.177066 -0.248861 1.802679 -0.367766 1.939633 0.000004 29 H 0.361000 9.081884 10.373130 0.139646 1.077607 0.84821716E+01 0.85691865E+02 1.827245 1.768964 -1.296004 2.258974 0.993383 3.899326 11.592777 0.438239 1.383446 -0.685570 0.025535 0.018313 -0.015870 0.035203 0.002015 -0.006188 -0.000502 0.006478 -0.006067 -0.005938 -0.002482 0.008421 1.858696 1.897652 0.190886 -0.355172 1.682325 -0.366664 1.996111 0.000003 30 H 6.353600 7.774009 10.697640 0.105253 1.435868 0.12620604E+02 0.13956872E+03 2.122174 2.079363 -1.378993 2.172130 0.991685 4.489532 13.564461 0.431108 1.284729 -0.704624 -0.028245 -0.019582 -0.004242 0.034630 0.005076 0.003030 0.008859 -0.004442 -0.042390 -0.017180 0.001752 0.015427 2.142374 2.076799 0.344250 0.204151 2.481772 0.112398 1.868552 0.000003 31 H 3.256220 9.081884 9.836010 0.354009 0.460127 0.27674508E+01 0.21518362E+02 1.126489 1.087433 -1.170847 2.467623 0.999985 2.455576 6.796987 0.491610 1.602345 -0.648933 -0.022126 0.000703 0.000386 0.022141 0.006817 0.001566 0.004483 -0.003013 -0.040815 -0.014489 -0.000012 0.014501 1.145538 1.441021 -0.049909 0.131915 0.978114 -0.053025 1.017480 0.000003 32 H 4.346440 8.276233 10.361940 0.337776 0.466693 0.28912447E+01 0.22761314E+02 1.142239 1.115055 -1.168233 2.460664 0.999962 2.549520 7.134725 0.482452 1.612647 -0.646952 0.006966 -0.015583 0.015799 0.023259 0.005340 0.008846 -0.002712 -0.005694 -0.032975 -0.016294 0.004444 0.011851 1.155837 1.104690 -0.085073 0.106719 1.292615 -0.178943 1.070208 0.000003 33 C 1.517644 4.914471 3.803481 0.587726 20.483374 0.25995152E+03 0.54489194E+04 6.966965 5.806775 0.006265 2.064286 0.999553 22.540910 64.014370 0.600730 0.486417 -1.009604 -0.043398 -0.045006 -0.051544 0.081029 -0.079830 -0.027713 0.008669 0.024735 -0.144386 -0.066168 -0.043221 0.109389 7.501939 6.404837 2.631709 0.185658 7.370728 -0.337860 8.730253 0.000008 34 C 2.300292 5.625955 4.918005 0.081829 25.436114 0.39267705E+03 0.89716255E+04 7.548968 6.588910 -0.049637 2.026229 0.998438 25.660694 71.980557 0.646618 0.414594 -1.068725 0.056529 0.138544 0.008248 0.149860 0.030943 -0.049213 -0.034802 -0.005543 -0.113854 -0.069759 -0.010163 0.079922 8.119192 8.011025 0.305589 -0.988373 8.445848 0.990011 7.900704 0.000001 35 C 1.351584 6.113531 5.996721 -0.225549 28.208993 0.46617147E+03 0.11249432E+05 8.224690 7.265086 -0.328612 1.869785 0.998753 31.118301 93.232496 0.597798 0.424587 -1.049924 -0.034220 0.046752 -0.073467 0.093563 -0.020108 -0.012382 -0.004997 0.066292 -0.043387 -0.035001 -0.012820 0.047821 8.789555 8.754004 -2.009206 -1.525315 9.113318 1.570835 8.501341 0.000001 36 C 0.260642 7.036367 5.487576 -0.278751 33.509933 0.54085770E+03 0.13413102E+05 8.975689 7.640019 -0.229086 1.915484 0.997263 31.052244 91.330821 0.610271 0.404704 -1.073096 0.051038 -0.064660 0.030152 0.087720 -0.007559 0.015650 -0.022207 0.028938 -0.096709 -0.044806 0.005721 0.039085 9.900423 11.221966 -2.520750 -1.940307 9.271892 2.338815 9.207410 -0.000002 37 C 6.585362 7.583582 6.590910 0.626381 21.458436 0.25739410E+03 0.53576212E+04 7.137247 5.697866 -0.032444 2.044394 0.999779 22.141445 61.737768 0.622122 0.472996 -1.021316 -0.020543 0.008733 0.009353 0.024202 0.050312 0.019314 0.012080 -0.091543 -0.198807 -0.072641 -0.030624 0.103264 7.940969 8.773786 -2.865064 -1.732582 5.914122 1.471567 9.134998 0.000008 38 C 5.127644 5.548529 1.791519 0.587726 20.483373 0.25995149E+03 0.54489188E+04 6.966965 5.806775 0.006265 2.064286 0.999553 22.540909 64.014369 0.600730 0.486417 -1.009604 -0.043398 0.045006 0.051544 0.081029 0.079830 0.027713 0.008669 0.024735 -0.144386 -0.066168 -0.043221 0.109389 7.501939 6.404837 -2.631709 -0.185659 7.370728 -0.337860 8.730253 0.000008 39 C 5.910292 4.837045 0.676995 0.081829 25.436113 0.39267705E+03 0.89716257E+04 7.548968 6.588910 -0.049637 2.026229 0.998438 25.660694 71.980558 0.646618 0.414594 -1.068725 0.056529 -0.138544 -0.008248 0.149860 -0.030943 0.049213 -0.034802 -0.005543 -0.113854 -0.069759 -0.010163 0.079922 8.119192 8.011024 -0.305590 0.988373 8.445848 0.990011 7.900704 0.000001 40 C 4.961584 4.349469 10.788279 -0.225549 28.208997 0.46617163E+03 0.11249436E+05 8.224691 7.265087 -0.328612 1.869785 0.998753 31.118301 93.232497 0.597798 0.424587 -1.049924 -0.034220 -0.046752 0.073467 0.093563 0.020108 0.012382 -0.004997 0.066292 -0.043387 -0.035001 -0.012820 0.047821 8.789556 8.754003 2.009206 1.525316 9.113321 1.570836 8.501343 0.000001 41 C 3.870642 3.426632 0.107424 -0.278751 33.509934 0.54085772E+03 0.13413103E+05 8.975690 7.640019 -0.229086 1.915484 0.997263 31.052246 91.330831 0.610271 0.404704 -1.073096 0.051038 0.064660 -0.030152 0.087720 0.007559 -0.015650 -0.022207 0.028938 -0.096709 -0.044806 0.005721 0.039085 9.900424 11.221966 2.520747 1.940312 9.271892 2.338816 9.207412 -0.000002 42 C 2.975362 2.879418 10.194090 0.626381 21.458435 0.25739406E+03 0.53576201E+04 7.137246 5.697866 -0.032444 2.044394 0.999779 22.141445 61.737766 0.622122 0.472996 -1.021316 -0.020543 -0.008733 -0.009353 0.024202 -0.050312 -0.019314 0.012080 -0.091543 -0.198807 -0.072641 -0.030624 0.103264 7.940968 8.773786 2.865063 1.732583 5.914120 1.471566 9.134998 0.000008 43 C 2.092356 10.145971 7.386519 0.587726 20.483373 0.25995150E+03 0.54489190E+04 6.966965 5.806775 0.006265 2.064286 0.999553 22.540909 64.014367 0.600730 0.486417 -1.009604 0.043398 -0.045006 0.051544 0.081029 0.079830 -0.027713 -0.008669 0.024735 -0.144386 -0.066168 -0.043221 0.109389 7.501939 6.404837 -2.631709 0.185658 7.370728 0.337860 8.730252 0.000008 44 C 1.309708 0.394455 6.271995 0.081829 25.436115 0.39267707E+03 0.89716261E+04 7.548968 6.588910 -0.049637 2.026229 0.998438 25.660694 71.980556 0.646618 0.414594 -1.068725 -0.056529 0.138544 -0.008248 0.149860 -0.030943 -0.049213 0.034802 -0.005543 -0.113854 -0.069759 -0.010163 0.079922 8.119192 8.011025 -0.305590 -0.988373 8.445848 -0.990011 7.900704 0.000001 45 C 2.258416 0.882031 5.193279 -0.225549 28.208991 0.46617144E+03 0.11249431E+05 8.224690 7.265085 -0.328612 1.869785 0.998753 31.118299 93.232486 0.597798 0.424587 -1.049924 0.034220 0.046752 0.073467 0.093563 0.020108 -0.012382 0.004997 0.066292 -0.043387 -0.035001 -0.012819 0.047821 8.789554 8.754004 2.009205 -1.525315 9.113317 -1.570835 8.501341 0.000002 46 C 3.349358 1.804867 5.702424 -0.278751 33.509936 0.54085776E+03 0.13413104E+05 8.975690 7.640019 -0.229086 1.915484 0.997263 31.052246 91.330826 0.610271 0.404704 -1.073096 -0.051038 -0.064660 -0.030152 0.087720 0.007559 0.015650 0.022207 0.028938 -0.096709 -0.044806 0.005721 0.039085 9.900423 11.221967 2.520750 -1.940307 9.271892 -2.338816 9.207410 -0.000002 47 C 4.244638 2.352082 4.599090 0.626381 21.458438 0.25739412E+03 0.53576218E+04 7.137247 5.697867 -0.032444 2.044394 0.999779 22.141446 61.737770 0.622122 0.472996 -1.021316 0.020543 0.008733 -0.009353 0.024202 -0.050312 0.019314 -0.012080 -0.091543 -0.198807 -0.072641 -0.030624 0.103264 7.940969 8.773786 2.865064 -1.732582 5.914123 -1.471567 9.134998 0.000008 48 C 5.702356 0.317029 9.398481 0.587726 20.483372 0.25995149E+03 0.54489187E+04 6.966965 5.806776 0.006265 2.064286 0.999553 22.540909 64.014370 0.600730 0.486417 -1.009604 0.043398 0.045006 -0.051544 0.081029 -0.079830 0.027713 -0.008669 0.024735 -0.144386 -0.066168 -0.043221 0.109389 7.501939 6.404837 2.631709 -0.185659 7.370728 0.337860 8.730253 0.000008 49 C 4.919708 10.068545 10.513005 0.081829 25.436114 0.39267706E+03 0.89716257E+04 7.548968 6.588910 -0.049637 2.026229 0.998438 25.660694 71.980559 0.646618 0.414594 -1.068725 -0.056529 -0.138544 0.008248 0.149860 0.030943 0.049213 0.034802 -0.005543 -0.113854 -0.069759 -0.010163 0.079922 8.119192 8.011025 0.305589 0.988373 8.445848 -0.990011 7.900704 0.000001 50 C 5.868416 9.580969 0.401721 -0.225549 28.208990 0.46617141E+03 0.11249430E+05 8.224690 7.265085 -0.328612 1.869785 0.998753 31.118300 93.232496 0.597798 0.424587 -1.049924 0.034220 -0.046752 -0.073467 0.093563 -0.020108 0.012382 0.004997 0.066292 -0.043387 -0.035001 -0.012820 0.047821 8.789554 8.754004 -2.009205 1.525315 9.113318 -1.570835 8.501341 0.000001 51 C 6.959358 8.658133 11.082576 -0.278751 33.509929 0.54085762E+03 0.13413099E+05 8.975688 7.640018 -0.229086 1.915485 0.997263 31.052242 91.330812 0.610271 0.404704 -1.073096 -0.051038 0.064660 0.030152 0.087720 -0.007559 -0.015650 0.022207 0.028938 -0.096709 -0.044806 0.005721 0.039085 9.900422 11.221965 -2.520750 1.940306 9.271891 -2.338815 9.207408 -0.000002 52 C 0.634638 8.110918 0.995910 0.626381 21.458438 0.25739413E+03 0.53576219E+04 7.137247 5.697866 -0.032444 2.044394 0.999779 22.141446 61.737767 0.622122 0.472996 -1.021316 0.020543 -0.008733 0.009353 0.024202 0.050312 -0.019314 -0.012080 -0.091543 -0.198807 -0.072641 -0.030624 0.103264 7.940968 8.773786 -2.865064 1.732582 5.914122 -1.471566 9.134997 0.000008 53 N 3.123372 6.716200 4.361862 -0.690121 32.235879 0.57728671E+03 0.14472114E+05 8.675578 7.920743 -0.527357 1.829730 0.995512 32.150733 93.385314 0.599507 0.407541 -1.077117 -0.043321 -0.122423 0.072942 0.148945 0.063724 -0.034676 -0.009371 -0.062184 -0.180244 -0.079418 -0.025824 0.105242 9.073925 10.274466 1.747496 -1.832421 8.540531 0.217569 8.406776 0.000006 54 N 6.733372 3.746800 1.233138 -0.690121 32.235876 0.57728663E+03 0.14472111E+05 8.675577 7.920743 -0.527357 1.829730 0.995512 32.150731 93.385306 0.599507 0.407541 -1.077117 -0.043321 0.122423 -0.072942 0.148945 -0.063724 0.034675 -0.009371 -0.062184 -0.180244 -0.079418 -0.025824 0.105242 9.073924 10.274465 -1.747496 1.832421 8.540531 0.217570 8.406776 0.000006 55 N 0.486628 1.484700 6.828138 -0.690121 32.235880 0.57728674E+03 0.14472115E+05 8.675578 7.920744 -0.527357 1.829730 0.995512 32.150734 93.385319 0.599507 0.407541 -1.077117 0.043321 -0.122423 -0.072942 0.148945 -0.063724 -0.034675 0.009371 -0.062184 -0.180244 -0.079418 -0.025824 0.105242 9.073925 10.274466 -1.747496 -1.832421 8.540532 -0.217570 8.406777 0.000006 56 N 4.096628 8.978300 9.956862 -0.690121 32.235875 0.57728661E+03 0.14472111E+05 8.675577 7.920743 -0.527357 1.829730 0.995512 32.150731 93.385306 0.599507 0.407541 -1.077117 0.043321 0.122423 0.072942 0.148945 0.063724 0.034676 0.009371 -0.062184 -0.180244 -0.079418 -0.025824 0.105242 9.073924 10.274465 1.747496 1.832421 8.540531 -0.217569 8.406775 0.000005 57 O 1.634608 5.299509 2.625174 -0.524215 31.394274 0.53343730E+03 0.12752341E+05 7.758732 7.114079 0.460604 2.230598 0.993340 26.442058 68.498768 0.720136 0.355783 -1.145688 -0.008341 -0.009146 -0.000247 0.012380 -0.032100 -0.020729 -0.038935 0.005084 0.055648 -0.063935 0.018750 0.045186 8.043317 6.594475 1.356618 -0.706824 6.840000 -1.726920 10.695476 0.000002 58 O 0.773262 3.963384 4.191774 -0.558283 36.121231 0.56764242E+03 0.13779780E+05 8.531877 7.312480 0.458126 2.212306 0.994919 27.167657 70.873866 0.714254 0.353253 -1.147964 0.006927 0.024994 -0.015812 0.030376 0.016005 -0.032980 -0.020551 0.019915 -0.219551 -0.084021 0.017771 0.066251 9.213827 10.407373 4.009588 0.392856 10.724999 -1.167147 6.509108 0.000006 59 O 5.529076 8.210316 6.201498 -0.572351 30.940591 0.48206253E+03 0.11218768E+05 7.611446 6.625008 0.841039 2.320393 0.999247 27.042841 68.773290 0.770839 0.341429 -1.159330 0.020766 0.011105 0.007763 0.024796 -0.042495 0.002767 0.015611 0.037920 -0.191579 -0.068105 -0.010630 0.078735 8.158182 10.989695 -3.118396 -0.119154 6.926256 0.844930 6.558594 0.000001 60 O 6.820012 7.414082 7.801668 -0.575066 29.814918 0.50417463E+03 0.11886268E+05 7.430698 6.849900 0.867305 2.313756 0.998773 27.696258 71.295249 0.744428 0.348995 -1.150997 0.031469 0.003347 -0.017895 0.036356 0.054617 0.031265 -0.002626 -0.088463 0.116724 -0.096153 0.036888 0.059265 7.639904 5.913871 -0.633344 -0.037716 5.558459 0.203694 11.447381 0.000001 61 O 5.244608 5.163491 2.969826 -0.524215 31.394275 0.53343732E+03 0.12752342E+05 7.758733 7.114080 0.460604 2.230598 0.993340 26.442058 68.498771 0.720136 0.355783 -1.145688 -0.008341 0.009146 0.000247 0.012380 0.032100 0.020729 -0.038935 0.005084 0.055648 -0.063935 0.018750 0.045186 8.043318 6.594476 -1.356618 0.706824 6.840000 -1.726920 10.695477 0.000002 62 O 4.383262 6.499616 1.403226 -0.558283 36.121230 0.56764240E+03 0.13779780E+05 8.531877 7.312480 0.458126 2.212306 0.994919 27.167656 70.873863 0.714254 0.353253 -1.147964 0.006927 -0.024994 0.015812 0.030376 -0.016006 0.032980 -0.020551 0.019915 -0.219551 -0.084021 0.017771 0.066251 9.213827 10.407373 -4.009588 -0.392856 10.724999 -1.167147 6.509108 0.000006 63 O 1.919076 2.252684 10.583502 -0.572350 30.940591 0.48206253E+03 0.11218768E+05 7.611446 6.625008 0.841038 2.320393 0.999247 27.042840 68.773289 0.770839 0.341429 -1.159330 0.020766 -0.011105 -0.007763 0.024796 0.042495 -0.002767 0.015611 0.037920 -0.191580 -0.068105 -0.010630 0.078735 8.158182 10.989696 3.118396 0.119155 6.926256 0.844930 6.558594 0.000001 64 O 3.210012 3.048918 8.983332 -0.575066 29.814920 0.50417463E+03 0.11886267E+05 7.430698 6.849900 0.867305 2.313756 0.998773 27.696257 71.295247 0.744428 0.348995 -1.150997 0.031469 -0.003347 0.017895 0.036356 -0.054617 -0.031265 -0.002626 -0.088464 0.116723 -0.096153 0.036888 0.059265 7.639904 5.913872 0.633344 0.037717 5.558459 0.203694 11.447382 0.000001 65 O 1.975392 0.068009 8.564826 -0.524215 31.394270 0.53343722E+03 0.12752338E+05 7.758731 7.114079 0.460604 2.230599 0.993340 26.442056 68.498762 0.720136 0.355783 -1.145688 0.008341 -0.009146 0.000247 0.012380 0.032100 -0.020729 0.038935 0.005084 0.055648 -0.063935 0.018750 0.045186 8.043317 6.594475 -1.356618 -0.706824 6.839999 1.726920 10.695476 0.000002 66 O 2.836738 9.194884 6.998226 -0.558283 36.121229 0.56764239E+03 0.13779779E+05 8.531877 7.312479 0.458126 2.212306 0.994919 27.167656 70.873863 0.714254 0.353253 -1.147964 -0.006927 0.024994 0.015812 0.030376 -0.016006 -0.032980 0.020551 0.019915 -0.219551 -0.084021 0.017771 0.066251 9.213827 10.407373 -4.009588 0.392856 10.724998 1.167147 6.509108 0.000006 67 O 5.300924 2.978816 4.988502 -0.572350 30.940584 0.48206241E+03 0.11218765E+05 7.611445 6.625007 0.841039 2.320393 0.999247 27.042838 68.773280 0.770839 0.341429 -1.159330 -0.020766 0.011105 -0.007763 0.024796 0.042495 0.002767 -0.015611 0.037920 -0.191579 -0.068105 -0.010630 0.078735 8.158180 10.989693 3.118395 -0.119154 6.926255 -0.844929 6.558593 0.000001 68 O 4.009988 2.182582 3.388332 -0.575065 29.814916 0.50417458E+03 0.11886266E+05 7.430697 6.849900 0.867306 2.313756 0.998773 27.696258 71.295246 0.744428 0.348995 -1.150997 -0.031469 0.003347 0.017895 0.036356 -0.054617 0.031265 0.002626 -0.088463 0.116724 -0.096153 0.036888 0.059265 7.639903 5.913871 0.633344 -0.037716 5.558458 -0.203694 11.447380 0.000001 69 O 5.585392 10.394991 8.220174 -0.524215 31.394274 0.53343731E+03 0.12752341E+05 7.758732 7.114079 0.460604 2.230598 0.993340 26.442058 68.498769 0.720136 0.355783 -1.145688 0.008341 0.009146 -0.000247 0.012380 -0.032100 0.020729 0.038935 0.005084 0.055648 -0.063935 0.018750 0.045186 8.043317 6.594475 1.356618 0.706824 6.840000 1.726920 10.695477 0.000002 70 O 6.446738 1.268116 9.786774 -0.558283 36.121232 0.56764244E+03 0.13779781E+05 8.531877 7.312480 0.458126 2.212306 0.994919 27.167657 70.873867 0.714254 0.353253 -1.147964 -0.006927 -0.024994 -0.015812 0.030376 0.016006 0.032980 0.020551 0.019915 -0.219551 -0.084021 0.017771 0.066251 9.213827 10.407374 4.009588 -0.392856 10.724999 1.167147 6.509109 0.000006 71 O 1.690924 7.484184 0.606498 -0.572350 30.940586 0.48206245E+03 0.11218766E+05 7.611445 6.625007 0.841039 2.320393 0.999247 27.042839 68.773283 0.770839 0.341429 -1.159330 -0.020766 -0.011105 0.007763 0.024796 -0.042495 -0.002767 -0.015611 0.037920 -0.191579 -0.068105 -0.010630 0.078735 8.158181 10.989694 -3.118395 0.119154 6.926255 -0.844929 6.558593 0.000001 72 O 0.399988 8.280418 2.206668 -0.575065 29.814915 0.50417456E+03 0.11886265E+05 7.430697 6.849900 0.867306 2.313756 0.998773 27.696257 71.295244 0.744428 0.348995 -1.150997 -0.031469 -0.003347 -0.017895 0.036356 0.054617 -0.031265 0.002626 -0.088464 0.116723 -0.096153 0.036888 0.059265 7.639903 5.913871 -0.633344 0.037716 5.558458 -0.203694 11.447379 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000274 The total net atomic charge of the unit cell is 0.000004 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 1224 The rms potential error without charges in kcal/mol is= 3.82241 The rms potential error with partial charges in kcal/mol is= 0.79017 The RRMSE value at monopole order= 0.20672 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.77497 The RRMSE value at monopole order with cloud penetration is= 0.20274 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.47628 The RRMSE value at dipole order= 0.12460 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.46011 The RRMSE value at dipole order with cloud penetration= 0.12037 ****************************************************** 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.