162 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.297000 0.000000 0.000000 }, { -4.765497 18.291099 0.000000 }, { 4.765657 9.145467 15.840556 }] Cu 9.773375 19.525210 15.444701 0.829591 Cu 5.007781 21.903920 7.049364 0.829846 Cu 14.539023 13.444001 9.187047 0.829032 Cu 4.523785 7.911356 0.395855 0.829584 Cu 9.289379 5.532646 8.791192 0.829863 Cu -0.241863 13.992565 6.653509 0.829030 H 3.938911 15.597684 9.664323 0.121681 H 6.310818 18.110892 7.662077 0.113564 H 5.069846 17.737763 5.751706 0.107581 H 3.231239 16.376905 5.808732 0.120230 H 5.887582 15.315080 10.901471 0.114383 H 7.114256 15.693696 12.786497 0.118357 H 7.653295 19.482703 11.666569 0.109631 H 6.442347 19.101344 9.754614 0.114009 H 13.470252 18.861712 13.340916 0.121261 H 1.545104 15.871123 12.165547 0.114100 H 14.601103 14.403256 13.443880 0.107859 H 12.762509 15.133065 14.593904 0.121399 H 1.121947 20.074414 12.967079 0.115143 H 2.348650 21.517588 11.696667 0.118083 H 2.887637 18.653216 8.975259 0.109701 H 1.676660 17.188092 10.261512 0.113984 H 8.704628 20.413736 8.675873 0.120879 H 11.076486 20.891117 11.853488 0.114659 H 9.835519 22.732113 12.485526 0.108338 H 7.996938 23.363162 11.278476 0.121388 H 10.653305 19.483638 7.812562 0.114193 H 11.879975 17.661848 7.197949 0.118222 H 12.418940 16.737213 11.039283 0.110064 H 11.207998 18.583696 11.664985 0.113930 H 10.358249 11.838882 6.176233 0.121681 H 7.986342 9.325674 8.178479 0.113564 H 9.227314 9.698803 10.088850 0.107576 H 11.065921 11.059661 10.031824 0.120228 H 8.409578 12.121486 4.939085 0.114382 H 7.182904 11.742870 3.054059 0.118355 H 6.643865 7.953863 4.173987 0.109632 H 7.854813 8.335222 6.085942 0.114009 H 0.826908 8.574854 2.499640 0.121261 H 12.752056 11.565443 3.675009 0.114100 H -0.303943 13.033310 2.396676 0.107857 H 1.534651 12.303501 1.246652 0.121397 H 13.175213 7.362152 2.873477 0.115143 H 11.948510 5.918978 4.143889 0.118085 H 11.409523 8.783350 6.865297 0.109701 H 12.620500 10.248474 5.579044 0.113984 H 5.592532 7.022830 7.164683 0.120879 H 3.220674 6.545449 3.987068 0.114659 H 4.461641 4.704453 3.355030 0.108340 H 6.300222 4.073404 4.562080 0.121390 H 3.643855 7.952928 8.027994 0.114193 H 2.417185 9.774718 8.642607 0.118222 H 1.878220 10.699353 4.801273 0.110064 H 3.089162 8.852870 4.175571 0.113930 C 2.142927 15.032499 7.823651 0.596750 C 3.394781 15.869592 7.748408 -0.004794 C 4.160094 16.048747 8.879265 -0.168993 C 5.267977 16.905319 8.857405 0.076768 C 5.583381 17.533625 7.689640 -0.125652 C 4.828219 17.320448 6.545159 -0.080274 C 3.740495 16.506128 6.574940 -0.107111 C 6.040438 17.153614 10.096612 0.086446 C 6.252019 16.160403 11.042927 -0.149526 C 6.978588 16.385377 12.176477 -0.095254 C 7.516165 17.640603 12.430084 -0.020414 C 7.301725 18.637107 11.510065 -0.094313 C 6.575585 18.409388 10.359090 -0.146628 C 8.301209 17.900970 13.687032 0.600338 C 11.674242 17.550233 14.750726 0.596528 C 12.926087 17.066528 14.063404 -0.004413 C 13.691418 17.956302 13.342817 -0.167833 C 14.799293 17.509089 12.611934 0.078234 C 15.114672 16.183624 12.651694 -0.127679 C 14.359492 15.299063 13.408555 -0.079891 C 13.271776 15.732009 14.098887 -0.109398 C 1.274774 18.458127 11.777295 0.086314 C 1.486379 19.774261 12.164280 -0.150651 C 2.212965 20.643458 11.402666 -0.095009 C 2.750536 20.235481 10.188804 -0.020210 C 2.536072 18.940474 9.785820 -0.094456 C 1.809914 18.057558 10.558523 -0.146816 C 3.535598 21.193848 9.334840 0.601177 C 6.908653 22.290400 9.106736 0.596916 C 8.160491 21.937012 9.869300 -0.006193 C 8.925802 20.868083 9.459030 -0.166110 C 10.033668 20.458724 10.211773 0.075748 C 10.349060 21.155883 11.339779 -0.127495 C 9.593900 22.253622 11.727397 -0.080256 C 8.506192 22.634995 11.007286 -0.108847 C 10.806126 19.261391 9.807205 0.085620 C 11.017727 18.938468 8.473905 -0.147330 C 11.744293 17.844297 8.101969 -0.097375 C 12.281846 16.997048 9.062224 -0.018452 C 12.067386 17.295552 10.385227 -0.095071 C 11.341249 18.406185 10.763499 -0.146277 C 13.066886 15.778314 8.659240 0.599437 C 12.154233 12.404067 8.016905 0.596750 C 10.902379 11.566974 8.092148 -0.004794 C 10.137066 11.387819 6.961291 -0.168993 C 9.029183 10.531247 6.983151 0.076768 C 8.713779 9.902941 8.150916 -0.125653 C 9.468941 10.116118 9.295397 -0.080273 C 10.556665 10.930438 9.265616 -0.107111 C 8.256722 10.282952 5.743944 0.086446 C 8.045141 11.276163 4.797629 -0.149526 C 7.318572 11.051189 3.664079 -0.095254 C 6.780995 9.795963 3.410472 -0.020414 C 6.995435 8.799459 4.330491 -0.094313 C 7.721575 9.027178 5.481466 -0.146628 C 5.995951 9.535596 2.153524 0.600338 C 2.622918 9.886333 1.089830 0.596528 C 1.371073 10.370038 1.777152 -0.004413 C 0.605742 9.480264 2.497739 -0.167833 C -0.502133 9.927477 3.228622 0.078234 C -0.817512 11.252942 3.188862 -0.127679 C -0.062332 12.137503 2.432001 -0.079891 C 1.025384 11.704557 1.741669 -0.109398 C 13.022386 8.978439 4.063261 0.086314 C 12.810781 7.662305 3.676276 -0.150651 C 12.084195 6.793108 4.437890 -0.095009 C 11.546624 7.201085 5.651752 -0.020210 C 11.761088 8.496092 6.054736 -0.094456 C 12.487246 9.379008 5.282033 -0.146816 C 10.761562 6.242718 6.505716 0.601177 C 7.388507 5.146166 6.733820 0.596916 C 6.136669 5.499554 5.971256 -0.006192 C 5.371358 6.568483 6.381526 -0.166110 C 4.263492 6.977842 5.628783 0.075748 C 3.948100 6.280683 4.500777 -0.127494 C 4.703260 5.182944 4.113159 -0.080257 C 5.790968 4.801571 4.833270 -0.108848 C 3.491034 8.175175 6.033351 0.085620 C 3.279433 8.498098 7.366651 -0.147330 C 2.552867 9.592269 7.738587 -0.097375 C 2.015314 10.439518 6.778332 -0.018453 C 2.229774 10.141014 5.455329 -0.095071 C 2.955911 9.030381 5.077057 -0.146276 C 1.230274 11.658252 7.181316 0.599437 O 1.862123 14.510374 8.915857 -0.524370 O 1.467685 14.955956 6.757740 -0.530801 O 8.381544 16.951658 14.495218 -0.536251 O 8.783599 19.043980 13.835617 -0.524822 O 11.393461 18.757171 14.656791 -0.525048 O 10.998983 16.665398 15.349974 -0.530012 O 3.615956 22.368409 9.752872 -0.536637 O 4.017981 20.751026 8.270671 -0.525381 O 6.627860 21.605587 8.108464 -0.525098 O 6.233412 23.251778 9.573398 -0.530186 O 13.147240 15.553066 7.433022 -0.535687 O 13.549254 15.078126 9.574824 -0.524372 O 12.435037 12.926192 6.924699 -0.524369 O 12.829475 12.480610 9.082816 -0.530801 O 5.915616 10.484908 1.345338 -0.536251 O 5.513561 8.392586 2.004939 -0.524822 O 2.903699 8.679395 1.183765 -0.525048 O 3.298177 10.771168 0.490582 -0.530012 O 10.681204 5.068157 6.087684 -0.536635 O 10.279179 6.685540 7.569885 -0.525384 O 7.669300 5.830979 7.732092 -0.525100 O 8.063748 4.184788 6.267158 -0.530185 O 1.149920 11.883500 8.407534 -0.535688 O 0.747906 12.358440 6.265732 -0.524371 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 9.773375 19.525210 15.444701 0.829591 54.258670 0.81649273E+03 0.21083212E+05 12.578551 9.937556 0.959332 2.234096 0.996122 40.542222 99.179389 0.522978 0.453563 -1.110305 0.025767 0.131577 -0.036596 0.138981 -0.030490 0.010268 0.050159 0.146869 0.113739 -0.115550 0.054982 0.060567 16.924628 18.310986 -1.501304 0.460097 8.054113 2.698933 24.408784 0.000775 2 Cu 5.007781 21.903920 7.049364 0.829846 54.219115 0.81573721E+03 0.21058310E+05 12.571204 9.931661 0.960955 2.234647 0.996148 40.533053 99.136287 0.523249 0.453445 -1.110405 0.026737 -0.097249 -0.096091 0.139304 0.024036 0.021924 -0.081926 0.091871 -0.049604 -0.115925 0.055435 0.060490 16.914576 18.299687 1.149324 1.068864 17.972508 -8.426227 14.471533 -0.001600 3 Cu 14.539023 13.444001 9.187047 0.829032 54.283571 0.81698315E+03 0.21098953E+05 12.581504 9.939889 0.962930 2.235055 0.996237 40.556810 99.220929 0.522970 0.453504 -1.110346 0.026130 -0.034442 0.132302 0.139187 0.006782 -0.031796 0.031072 0.005439 -0.307738 -0.114971 0.054667 0.060304 16.928731 18.317202 0.355557 -1.529214 22.661640 5.732890 9.807349 -0.000180 4 Cu 4.523785 7.911356 0.395855 0.829584 54.259044 0.81649956E+03 0.21083439E+05 12.578624 9.937611 0.959316 2.234089 0.996122 40.542308 99.179816 0.522975 0.453565 -1.110304 -0.025767 -0.131577 0.036596 0.138981 -0.030492 0.010268 0.050163 0.146882 0.113750 -0.115560 0.054987 0.060572 16.924730 18.311094 -1.501312 0.460100 8.054159 2.698953 24.408939 -0.000768 5 Cu 9.289379 5.532646 8.791192 0.829863 54.217946 0.81571660E+03 0.21057627E+05 12.570980 9.931497 0.960998 2.234665 0.996148 40.532794 99.135022 0.523256 0.453442 -1.110408 -0.026736 0.097249 0.096090 0.139304 0.024034 0.021921 -0.081915 0.091861 -0.049596 -0.115911 0.055428 0.060483 16.914252 18.299347 1.149299 1.068847 17.972152 -8.426041 14.471256 0.001587 6 Cu -0.241863 13.992565 6.653509 0.829030 54.283773 0.81698643E+03 0.21099060E+05 12.581539 9.939911 0.962928 2.235054 0.996237 40.556861 99.221136 0.522970 0.453504 -1.110346 -0.026130 0.034442 -0.132301 0.139186 0.006782 -0.031798 0.031074 0.005439 -0.307756 -0.114978 0.054671 0.060308 16.928785 18.317259 0.355555 -1.529221 22.661717 5.732913 9.807378 0.000186 7 H 3.938911 15.597684 9.664323 0.121681 1.113866 0.86044033E+01 0.85666408E+02 1.742127 1.690094 -1.155475 2.333661 0.996469 3.524841 9.803327 0.494178 1.244894 -0.716812 -0.009129 -0.019086 0.030599 0.037201 0.003644 -0.000878 -0.008762 -0.005297 0.029057 -0.010135 -0.004479 0.014614 1.745057 1.762422 0.173985 -0.009981 1.609859 -0.143664 1.862889 0.000000 8 H 6.310818 18.110892 7.662077 0.113564 1.157525 0.83551583E+01 0.82349833E+02 1.783878 1.663953 -0.823748 2.489233 0.999370 3.365984 9.231393 0.500080 1.242679 -0.719100 0.027911 0.024698 -0.002807 0.037375 0.013504 -0.000464 -0.006002 0.008759 0.007684 -0.016603 0.002305 0.014298 1.856146 2.146542 0.550026 0.061381 1.863307 0.041141 1.558590 0.000001 9 H 5.069846 17.737763 5.751706 0.107581 1.133836 0.79111863E+01 0.75392363E+02 1.630673 1.520446 -0.733453 2.525785 0.999827 3.096059 7.820860 0.586528 1.095801 -0.757077 0.008870 0.016119 -0.031977 0.036892 0.014723 0.004392 -0.006288 0.010843 0.032420 -0.022841 0.010286 0.012555 1.667969 1.420056 0.152443 -0.206569 1.557207 -0.332015 2.026643 0.000005 10 H 3.231239 16.376905 5.808732 0.120230 1.141146 0.81546413E+01 0.78707589E+02 1.666635 1.566173 -0.916042 2.447883 0.998922 3.176009 8.210908 0.562586 1.127991 -0.747758 -0.020601 -0.004574 -0.033979 0.039998 0.006029 0.007014 -0.004519 0.004288 0.045942 -0.016008 -0.001705 0.017713 1.706651 1.694572 0.203845 0.380370 1.463554 0.167278 1.961829 0.000002 11 H 5.887582 15.315080 10.901471 0.114383 1.121720 0.80853299E+01 0.77870869E+02 1.646648 1.559135 -0.856753 2.471392 0.999176 3.180697 8.213711 0.564063 1.127460 -0.747860 -0.013058 -0.033996 -0.003113 0.036550 0.007608 0.008907 -0.004794 -0.022861 -0.000628 -0.018915 0.004708 0.014207 1.680274 1.586980 0.307777 0.217476 1.981889 0.202098 1.471954 0.000000 12 H 7.114256 15.693696 12.786497 0.118357 1.152646 0.84029976E+01 0.81728494E+02 1.679946 1.592164 -0.908991 2.450347 0.998856 3.200192 8.309568 0.556665 1.131287 -0.747093 0.005199 -0.030806 0.025814 0.040527 0.004433 0.005975 -0.008108 -0.024371 -0.007466 -0.016133 -0.000822 0.016956 1.695367 1.442752 -0.073853 0.226990 1.748173 -0.334396 1.895175 -0.000001 13 H 7.653295 19.482703 11.666569 0.109631 1.160278 0.88161296E+01 0.89143655E+02 1.849054 1.754280 -1.330730 2.246100 0.993261 3.779913 10.924846 0.462746 1.309035 -0.701241 0.012990 0.035076 0.008097 0.038270 0.002602 0.005884 0.001451 -0.017929 -0.011885 -0.011609 -0.000073 0.011682 1.885825 1.764105 0.429689 0.147098 2.208859 0.030037 1.684512 0.000001 14 H 6.442347 19.101344 9.754614 0.114009 0.943281 0.68226317E+01 0.65377478E+02 1.676880 1.594724 -1.198938 2.313951 0.994570 3.705560 10.784572 0.457277 1.397816 -0.682728 -0.006301 0.028980 -0.021832 0.036827 0.000172 0.007545 -0.003840 -0.017937 0.004847 -0.013697 0.003192 0.010506 1.724883 1.506137 -0.034280 0.205030 1.905794 -0.393620 1.762720 0.000000 15 H 13.470252 18.861712 13.340916 0.121261 1.119616 0.86609108E+01 0.86378004E+02 1.748597 1.695969 -1.164590 2.328986 0.996294 3.534451 9.841438 0.493132 1.245385 -0.716677 -0.008965 0.036036 0.001075 0.037150 -0.002780 -0.002840 -0.000768 -0.021919 -0.020851 -0.010340 -0.004450 0.014790 1.751522 1.768683 -0.096473 -0.146563 1.932167 -0.038002 1.553716 0.000001 16 H 1.545104 15.871123 12.165547 0.114100 1.151347 0.82992276E+01 0.81628593E+02 1.774068 1.655670 -0.810823 2.494443 0.999497 3.358130 9.188236 0.502759 1.238629 -0.719975 0.027798 -0.014700 -0.019868 0.037196 -0.007234 -0.011576 -0.000587 -0.002689 -0.026679 -0.016785 0.002351 0.014433 1.845446 2.132844 -0.219570 -0.502002 1.591065 0.110092 1.812430 0.000001 17 H 14.601103 14.403256 13.443880 0.107859 1.132969 0.79029599E+01 0.75292045E+02 1.629588 1.519423 -0.731061 2.526849 0.999835 3.094917 7.816045 0.586878 1.095466 -0.757158 0.008803 -0.035953 0.002096 0.037074 -0.003551 -0.014908 -0.006270 -0.010603 -0.032365 -0.022757 0.010292 0.012465 1.666882 1.419197 -0.254949 -0.028718 2.195302 -0.037158 1.386146 0.000003 18 H 12.762509 15.133065 14.593904 0.121399 1.139711 0.81441196E+01 0.78600639E+02 1.667437 1.566935 -0.922389 2.446171 0.998837 3.171984 8.207031 0.561352 1.130548 -0.747145 -0.020354 -0.026938 0.020425 0.039461 0.003013 -0.008717 -0.008770 -0.018201 -0.021904 -0.015950 -0.001719 0.017669 1.707473 1.695372 0.227524 -0.366885 1.693251 -0.299500 1.733797 0.000000 19 H 1.121947 20.074414 12.967079 0.115143 1.120330 0.80738858E+01 0.77738107E+02 1.645616 1.558280 -0.858203 2.470888 0.999189 3.179280 8.210582 0.564047 1.127820 -0.747752 -0.012838 0.014555 0.030457 0.036115 0.003899 -0.011032 0.007419 -0.018188 0.014000 -0.018915 0.004699 0.014216 1.679184 1.586082 0.034510 -0.374790 1.423668 0.119534 2.027802 -0.000001 20 H 2.348650 21.517588 11.696667 0.118083 1.153744 0.84134861E+01 0.81864710E+02 1.681608 1.593586 -0.915055 2.447690 0.998842 3.203662 8.323199 0.556134 1.131895 -0.746913 0.005223 0.037623 0.014077 0.040509 0.002951 -0.006962 0.010935 -0.019640 0.006874 -0.016267 -0.000737 0.017003 1.697083 1.443999 0.233918 -0.049597 2.150585 0.103789 1.496665 -0.000003 21 H 2.887637 18.653216 8.975259 0.109701 1.161514 0.88326789E+01 0.89406677E+02 1.855304 1.759809 -1.328690 2.247430 0.993232 3.786506 10.971313 0.460213 1.314831 -0.700046 0.013148 -0.010270 -0.034211 0.038063 0.003705 -0.005303 0.005807 -0.005734 0.025197 -0.011650 -0.000083 0.011733 1.892387 1.770034 -0.087897 -0.448175 1.795686 0.213180 2.111442 -0.000000 22 H 1.676660 17.188092 10.261512 0.113984 0.943176 0.68218274E+01 0.65369167E+02 1.676878 1.594741 -1.199118 2.313859 0.994551 3.705792 10.785911 0.457218 1.398011 -0.682690 -0.006474 -0.033273 -0.014157 0.036735 0.006447 -0.004113 0.004741 -0.016275 0.009945 -0.013813 0.003399 0.010414 1.724863 1.506195 0.194708 -0.072840 2.139303 0.258709 1.529090 0.000000 23 H 8.704628 20.413736 8.675873 0.120879 1.120431 0.86689868E+01 0.86481081E+02 1.749731 1.696995 -1.164259 2.329190 0.996296 3.535772 9.847286 0.492867 1.245730 -0.716608 -0.009158 -0.017004 -0.032004 0.037380 -0.000994 0.003758 0.009592 -0.006827 0.024954 -0.010237 -0.004477 0.014714 1.752666 1.769863 -0.078714 0.157092 1.682245 0.183125 1.805890 -0.000000 24 H 11.076486 20.891117 11.853488 0.114659 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0.80853551E+01 0.77871196E+02 1.646653 1.559140 -0.856754 2.471392 0.999176 3.180700 8.213731 0.564061 1.127463 -0.747859 0.013058 0.033996 0.003113 0.036550 0.007608 0.008907 -0.004794 -0.022861 -0.000628 -0.018915 0.004708 0.014207 1.680280 1.586985 0.307779 0.217477 1.981895 0.202099 1.471958 0.000000 36 H 7.182904 11.742870 3.054059 0.118355 1.152664 0.84031664E+01 0.81730626E+02 1.679971 1.592187 -0.908996 2.450345 0.998856 3.200213 8.309674 0.556657 1.131297 -0.747090 -0.005199 0.030806 -0.025814 0.040527 0.004434 0.005975 -0.008108 -0.024370 -0.007466 -0.016133 -0.000822 0.016955 1.695393 1.442773 -0.073855 0.226996 1.748200 -0.334404 1.895206 0.000001 37 H 6.643865 7.953863 4.173987 0.109632 1.160277 0.88161165E+01 0.89143482E+02 1.849052 1.754278 -1.330729 2.246101 0.993261 3.779909 10.924829 0.462746 1.309034 -0.701241 -0.012990 -0.035076 -0.008097 0.038270 0.002602 0.005884 0.001451 -0.017929 -0.011885 -0.011609 -0.000073 0.011682 1.885823 1.764103 0.429688 0.147098 2.208856 0.030037 1.684510 -0.000000 38 H 7.854813 8.335222 6.085942 0.114009 0.943283 0.68226500E+01 0.65377693E+02 1.676882 1.594725 -1.198940 2.313950 0.994570 3.705565 10.784588 0.457277 1.397815 -0.682728 0.006301 -0.028980 0.021832 0.036826 0.000172 0.007545 -0.003840 -0.017937 0.004847 -0.013697 0.003192 0.010506 1.724885 1.506139 -0.034280 0.205030 1.905796 -0.393621 1.762722 -0.000000 39 H 0.826908 8.574854 2.499640 0.121261 1.119613 0.86608891E+01 0.86377728E+02 1.748594 1.695967 -1.164589 2.328987 0.996295 3.534446 9.841418 0.493132 1.245385 -0.716677 0.008965 -0.036036 -0.001075 0.037150 -0.002780 -0.002840 -0.000768 -0.021919 -0.020851 -0.010340 -0.004450 0.014790 1.751520 1.768680 -0.096473 -0.146563 1.932165 -0.038002 1.553714 -0.000001 40 H 12.752056 11.565443 3.675009 0.114100 1.151346 0.82992252E+01 0.81628573E+02 1.774068 1.655671 -0.810823 2.494443 0.999497 3.358130 9.188240 0.502759 1.238631 -0.719975 -0.027798 0.014700 0.019868 0.037196 -0.007234 -0.011576 -0.000587 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0.68218239E+01 0.65369125E+02 1.676877 1.594740 -1.199118 2.313859 0.994551 3.705791 10.785907 0.457218 1.398011 -0.682690 0.006474 0.033273 0.014157 0.036735 0.006447 -0.004113 0.004741 -0.016275 0.009945 -0.013813 0.003399 0.010414 1.724862 1.506195 0.194707 -0.072840 2.139302 0.258708 1.529090 -0.000000 47 H 5.592532 7.022830 7.164683 0.120879 1.120434 0.86690159E+01 0.86481464E+02 1.749735 1.696999 -1.164261 2.329189 0.996296 3.535779 9.847318 0.492865 1.245732 -0.716608 0.009158 0.017004 0.032004 0.037380 -0.000994 0.003758 0.009592 -0.006827 0.024954 -0.010237 -0.004477 0.014714 1.752670 1.769868 -0.078714 0.157093 1.682249 0.183125 1.805894 0.000000 48 H 3.220674 6.545449 3.987068 0.114659 1.151926 0.83058742E+01 0.81730139E+02 1.776678 1.657918 -0.815147 2.493165 0.999471 3.358497 9.198559 0.501576 1.241001 -0.719457 -0.027657 0.010143 -0.022113 0.036834 -0.006311 0.012120 0.006659 0.007935 0.005245 -0.016773 0.002213 0.014559 1.848272 2.136395 -0.325770 0.442277 1.664062 -0.151299 1.744359 -0.000000 49 H 4.461641 4.704453 3.355030 0.108340 1.133597 0.79091445E+01 0.75383405E+02 1.632263 1.521673 -0.737245 2.524874 0.999807 3.093599 7.820395 0.585350 1.097854 -0.756569 -0.008801 -0.019589 -0.029628 0.036592 -0.011281 0.010530 0.012502 0.000023 -0.000312 -0.022896 0.010317 0.012580 1.669712 1.421264 0.102912 0.235791 1.623347 0.370080 1.964525 0.000001 50 H 6.300222 4.073404 4.562080 0.121390 1.135594 0.81067816E+01 0.78133831E+02 1.661451 1.561761 -0.912832 2.450032 0.998970 3.168903 8.187789 0.563253 1.128267 -0.747682 0.020661 -0.031145 -0.012962 0.039558 -0.008970 0.001797 0.013067 -0.010777 0.000860 -0.015928 -0.001692 0.017620 1.701151 1.689159 -0.428840 -0.013498 1.974986 0.131355 1.439307 0.000001 51 H 3.643855 7.952928 8.027994 0.114193 1.124951 0.81130017E+01 0.78199146E+02 1.649206 1.561293 -0.857871 2.470175 0.999156 3.184945 8.226211 0.563985 1.126726 -0.748029 0.013035 -0.019508 0.027822 0.036394 -0.011643 0.002017 -0.002794 -0.010109 0.038150 -0.019052 0.004832 0.014220 1.682992 1.589401 -0.343288 0.158395 1.777484 -0.322965 1.682091 -0.000002 52 H 2.417185 9.774718 8.642607 0.118222 1.152693 0.84041784E+01 0.81740768E+02 1.679675 1.592026 -0.912389 2.448578 0.998794 3.201242 8.311643 0.556835 1.130931 -0.747170 -0.005446 0.006329 0.039795 0.040661 -0.007515 0.000936 -0.002705 -0.005562 0.049318 -0.016252 -0.000649 0.016901 1.695056 1.442684 -0.159623 -0.177304 1.568717 0.230638 2.073765 -0.000003 53 H 1.878220 10.699353 4.801273 0.110064 1.159136 0.88061650E+01 0.89018173E+02 1.847810 1.753270 -1.325917 2.248200 0.993303 3.778478 10.919361 0.462884 1.309007 -0.701242 -0.012927 0.024584 -0.026123 0.038130 -0.006365 -0.000541 -0.007147 -0.007902 0.018582 -0.011591 -0.000163 0.011754 1.884521 1.762975 -0.341716 0.298014 1.840353 -0.241515 2.050234 0.000000 54 H 3.089162 8.852870 4.175571 0.113930 0.943941 0.68271197E+01 0.65418860E+02 1.676253 1.594130 -1.193370 2.315874 0.994640 3.704833 10.775660 0.457931 1.395857 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-0.095071 32.973280 0.42594606E+03 0.10033964E+05 9.144526 7.012959 -0.153592 1.926487 0.999403 29.637202 87.290956 0.600494 0.432991 -1.046404 0.018768 -0.022172 0.012514 0.031630 0.012076 0.005159 -0.023408 0.001043 -0.037815 -0.031808 0.006903 0.024905 11.030737 9.811378 -5.882917 -1.705552 12.194908 2.925857 11.085924 -0.000000 137 C 2.955911 9.030381 5.077057 -0.146276 34.895101 0.45303997E+03 0.10806532E+05 9.442169 7.192199 0.038493 1.988352 0.999163 29.858012 87.655953 0.599706 0.428172 -1.052393 -0.009571 0.021918 0.014672 0.028059 0.011752 -0.011884 0.010305 0.001128 0.059209 -0.026900 0.001819 0.025081 11.506088 11.211971 -7.000226 -0.617211 13.104284 0.603685 10.202010 -0.000001 138 C 1.230274 11.658252 7.181316 0.599437 22.312801 0.24889689E+03 0.51517169E+04 7.452516 5.634245 0.001261 2.062741 0.999658 22.187815 62.254601 0.618715 0.478281 -1.015663 -0.028256 0.048298 0.016714 0.058399 0.091344 -0.000098 -0.019272 0.087002 -0.096392 -0.089730 -0.028231 0.117961 9.582982 7.852632 -5.229259 -1.607331 12.886338 3.420764 8.009976 -0.000000 139 O 1.862123 14.510374 8.915857 -0.524370 30.835455 0.49287412E+03 0.11611731E+05 7.833314 6.870421 0.391810 2.172271 0.998960 27.291443 71.377642 0.723908 0.359138 -1.137119 0.006959 0.004261 -0.022580 0.024009 -0.023540 -0.047438 -0.015083 -0.049512 -0.037207 -0.070484 0.029395 0.041089 8.702869 10.286334 3.721599 -1.185994 9.005846 -0.240970 6.816425 -0.000015 140 O 1.467685 14.955956 6.757740 -0.530801 32.264057 0.48862049E+03 0.11474896E+05 8.087227 6.804323 0.382732 2.164100 0.999104 27.400699 71.311407 0.734006 0.355328 -1.141318 0.013256 0.000144 0.014336 0.019526 -0.028597 0.037160 0.039682 0.003439 -0.049439 -0.072845 0.035943 0.036901 9.638633 12.200806 4.374336 3.037218 8.888320 2.456754 7.826773 0.000018 141 O 8.381544 16.951658 14.495218 -0.536251 32.921803 0.49018102E+03 0.11530987E+05 8.222872 6.826591 0.316917 2.141139 0.998915 27.527247 71.910089 0.730321 0.356519 -1.139349 -0.002769 0.013950 -0.016657 0.021903 -0.043937 -0.025451 -0.031320 0.043828 0.050059 -0.074966 0.031709 0.043257 10.080002 7.640090 -0.407369 4.119898 6.242618 -1.660378 16.357298 -0.000063 142 O 8.783599 19.043980 13.835617 -0.524822 33.322582 0.54237516E+03 0.13093464E+05 8.334335 7.267654 0.272397 2.134705 0.997981 27.604571 73.194129 0.694754 0.365191 -1.131849 -0.015225 -0.019787 -0.000530 0.024972 0.007524 -0.016330 0.046920 0.034684 -0.096390 -0.069132 0.030656 0.038476 9.647584 8.530036 2.108644 3.376132 7.539117 1.868247 12.873598 0.000066 143 O 11.393461 18.757171 14.656791 -0.525048 30.831995 0.49283759E+03 0.11610308E+05 7.831088 6.868946 0.394059 2.172790 0.998941 27.294896 71.377967 0.724200 0.359011 -1.137254 0.006621 -0.020717 0.007812 0.023110 -0.028747 0.044755 0.025921 -0.028790 0.023212 -0.070285 0.028180 0.042104 8.699496 10.281477 -2.886672 -2.627733 7.570497 1.067695 8.246516 0.000060 144 O 10.998983 16.665398 15.349974 -0.530012 32.236682 0.48813869E+03 0.11460512E+05 8.081796 6.800358 0.381156 2.163742 0.999059 27.390044 71.269227 0.734334 0.355264 -1.141393 0.013545 0.012843 -0.007687 0.020186 0.046913 0.005990 -0.010391 0.055143 0.105744 -0.073364 0.036566 0.036798 9.631079 12.190741 0.443019 -5.301451 5.960790 -0.768253 10.741706 -0.000067 145 O 3.615956 22.368409 9.752872 -0.536637 32.902821 0.48986827E+03 0.11521333E+05 8.218187 6.823137 0.317094 2.141237 0.998862 27.523492 71.883771 0.730739 0.356386 -1.139501 -0.003036 -0.021480 -0.003611 0.021992 -0.000823 0.050975 -0.004566 -0.018534 -0.135883 -0.074889 0.031257 0.043632 10.073409 7.634724 3.768047 -1.705193 15.257143 -3.545716 7.328361 0.000119 146 O 4.017981 20.751026 8.270671 -0.525381 33.386095 0.54365598E+03 0.13133055E+05 8.347733 7.278487 0.275797 2.135340 0.997986 27.624923 73.289236 0.693865 0.365417 -1.131593 -0.015041 0.009008 0.016838 0.024309 -0.017414 0.000926 -0.011118 0.098958 0.095844 -0.069578 0.031544 0.038034 9.665181 8.545075 1.875867 -3.521666 9.942404 -3.253604 10.508064 -0.000125 147 O 6.627860 21.605587 8.108464 -0.525098 30.866607 0.49352358E+03 0.11631005E+05 7.838617 6.875092 0.390917 2.171634 0.998951 27.307031 71.433526 0.723630 0.359154 -1.137093 0.006900 0.017339 0.014886 0.023871 0.052909 0.002159 -0.011138 -0.004451 0.099707 -0.070406 0.028585 0.041821 8.708672 10.293801 -0.833933 3.818580 7.160353 -0.828329 8.671863 -0.000116 148 O 6.233412 23.251778 9.573398 -0.530186 32.241137 0.48821733E+03 0.11462951E+05 8.083068 6.801365 0.385833 2.165069 0.999045 27.391421 71.277307 0.734197 0.355312 -1.141342 0.013554 -0.012828 -0.007672 0.020177 -0.017956 -0.043464 -0.029826 -0.013846 -0.100773 -0.072985 0.036040 0.036945 9.632621 12.191296 -4.813641 2.267402 10.214674 -1.686780 6.491893 0.000134 149 O 13.147240 15.553066 7.433022 -0.535687 32.886127 0.48953874E+03 0.11511883E+05 8.216414 6.821698 0.319062 2.141909 0.998847 27.513239 71.856521 0.730664 0.356475 -1.139406 -0.002812 0.007373 0.020876 0.022317 0.044010 -0.025004 0.035985 0.035375 0.026699 -0.074814 0.031810 0.043005 10.071058 7.633737 -3.360166 -2.410136 12.378462 5.204286 10.200975 0.000017 150 O 13.549254 15.078126 9.574824 -0.524372 33.291512 0.54173401E+03 0.13073597E+05 8.327615 7.262086 0.275228 2.135657 0.997943 27.593872 73.143943 0.695231 0.365063 -1.131993 -0.015240 0.009897 -0.016522 0.024560 0.010042 0.014858 -0.036725 0.017294 -0.151298 -0.069653 0.031077 0.038576 9.639095 8.522710 -3.973746 0.138542 13.145677 1.373184 7.248899 -0.000017 151 O 12.435037 12.926192 6.924699 -0.524369 30.835494 0.49287476E+03 0.11611751E+05 7.833325 6.870428 0.391809 2.172270 0.998960 27.291445 71.377682 0.723907 0.359139 -1.137118 -0.006958 -0.004261 0.022581 0.024010 -0.023539 -0.047437 -0.015082 -0.049511 -0.037210 -0.070483 0.029395 0.041088 8.702883 10.286353 3.721609 -1.185997 9.005861 -0.240972 6.816434 0.000015 152 O 12.829475 12.480610 9.082816 -0.530801 32.264043 0.48862032E+03 0.11474890E+05 8.087223 6.804320 0.382734 2.164101 0.999104 27.400700 71.311391 0.734007 0.355328 -1.141319 -0.013257 -0.000144 -0.014335 0.019526 -0.028598 0.037161 0.039682 0.003438 -0.049437 -0.072846 0.035944 0.036902 9.638626 12.200798 4.374334 3.037213 8.888315 2.456750 7.826766 -0.000018 153 O 5.915616 10.484908 1.345338 -0.536251 32.921954 0.49018376E+03 0.11531069E+05 8.222901 6.826614 0.316918 2.141139 0.998915 27.527291 71.910283 0.730319 0.356519 -1.139349 0.002770 -0.013950 0.016658 0.021903 -0.043938 -0.025452 -0.031321 0.043828 0.050058 -0.074967 0.031709 0.043258 10.080042 7.640123 -0.407369 4.119922 6.242637 -1.660380 16.357368 0.000063 154 O 5.513561 8.392586 2.004939 -0.524822 33.322553 0.54237451E+03 0.13093446E+05 8.334337 7.267655 0.272395 2.134705 0.997981 27.604541 73.194074 0.694754 0.365191 -1.131848 0.015224 0.019787 0.000529 0.024972 0.007524 -0.016328 0.046919 0.034685 -0.096385 -0.069131 0.030656 0.038474 9.647585 8.530038 2.108646 3.376134 7.539120 1.868249 12.873598 -0.000066 155 O 2.903699 8.679395 1.183765 -0.525048 30.831951 0.49283668E+03 0.11610282E+05 7.831084 6.868942 0.394057 2.172789 0.998941 27.294865 71.377887 0.724200 0.359011 -1.137254 -0.006620 0.020717 -0.007813 0.023109 -0.028747 0.044753 0.025921 -0.028788 0.023211 -0.070283 0.028180 0.042103 8.699491 10.281470 -2.886671 -2.627729 7.570496 1.067694 8.246506 -0.000060 156 O 3.298177 10.771168 0.490582 -0.530012 32.236804 0.48814101E+03 0.11460581E+05 8.081819 6.800377 0.381160 2.163743 0.999059 27.390085 71.269388 0.734333 0.355265 -1.141393 -0.013546 -0.012843 0.007687 0.020187 0.046915 0.005991 -0.010392 0.055142 0.105747 -0.073366 0.036567 0.036799 9.631108 12.190782 0.443015 -5.301469 5.960804 -0.768252 10.741737 0.000068 157 O 10.681204 5.068157 6.087684 -0.536635 32.902622 0.48986441E+03 0.11521218E+05 8.218152 6.823107 0.317091 2.141237 0.998862 27.523406 71.883450 0.730742 0.356385 -1.139501 0.003035 0.021479 0.003612 0.021991 -0.000822 0.050973 -0.004567 -0.018534 -0.135881 -0.074887 0.031257 0.043630 10.073365 7.634687 3.768027 -1.705181 15.257082 -3.545694 7.328327 -0.000116 158 O 10.279179 6.685540 7.569885 -0.525384 33.386195 0.54365829E+03 0.13133123E+05 8.347742 7.278497 0.275796 2.135339 0.997986 27.624995 73.289426 0.693866 0.365417 -1.131594 0.015042 -0.009007 -0.016840 0.024310 -0.017416 0.000927 -0.011117 0.098960 0.095846 -0.069580 0.031544 0.038036 9.665190 8.545083 1.875866 -3.521665 9.942419 -3.253606 10.508069 0.000128 159 O 7.669300 5.830979 7.732092 -0.525100 30.866716 0.49352593E+03 0.11631073E+05 7.838632 6.875106 0.390916 2.171633 0.998951 27.307103 71.433740 0.723629 0.359153 -1.137093 -0.006902 -0.017338 -0.014887 0.023872 0.052911 0.002158 -0.011138 -0.004454 0.099710 -0.070407 0.028585 0.041823 8.708690 10.293822 -0.833938 3.818586 7.160372 -0.828336 8.671876 0.000119 160 O 8.063748 4.184788 6.267158 -0.530185 32.240944 0.48821354E+03 0.11462839E+05 8.083034 6.801335 0.385829 2.165068 0.999045 27.391342 71.277013 0.734199 0.355312 -1.141342 -0.013552 0.012827 0.007673 0.020176 -0.017956 -0.043462 -0.029825 -0.013843 -0.100771 -0.072983 0.036039 0.036944 9.632578 12.191238 -4.813622 2.267385 10.214633 -1.686768 6.491864 -0.000129 161 O 1.149920 11.883500 8.407534 -0.535688 32.886077 0.48953798E+03 0.11511859E+05 8.216401 6.821689 0.319063 2.141909 0.998847 27.513237 71.856476 0.730665 0.356475 -1.139406 0.002813 -0.007374 -0.020875 0.022317 0.044011 -0.025004 0.035985 0.035376 0.026702 -0.074815 0.031810 0.043005 10.071038 7.633724 -3.360157 -2.410130 12.378432 5.204272 10.200958 -0.000017 162 O 0.747906 12.358440 6.265732 -0.524371 33.291538 0.54173444E+03 0.13073611E+05 8.327622 7.262092 0.275227 2.135656 0.997943 27.593873 73.143974 0.695230 0.365063 -1.131993 0.015240 -0.009897 0.016523 0.024560 0.010041 0.014858 -0.036724 0.017294 -0.151298 -0.069652 0.031076 0.038575 9.639106 8.522720 -3.973754 0.138540 13.145693 1.373187 7.248905 0.000017 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000047 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= 553788 The rms potential error without charges in kcal/mol is= 3.53537 The rms potential error with partial charges in kcal/mol is= 0.88247 The RRMSE value at monopole order= 0.24961 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.89899 The RRMSE value at monopole order with cloud penetration is= 0.25428 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33299 The RRMSE value at dipole order= 0.09419 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31591 The RRMSE value at dipole order with cloud penetration= 0.08936 ****************************************************** 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.