74 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.852900 0.000000 0.000000 }, { -0.327709 12.181593 0.000000 }, { -3.523783 -5.082896 11.685909 }] Er 5.527844 11.901034 0.125507 2.066819 Er -1.526436 -4.802337 11.560402 2.066823 H -0.910693 -0.238616 4.853158 0.113050 H -0.965636 1.316780 4.674364 0.109476 H 0.951021 1.299183 3.418128 0.146171 H 1.179116 -0.226240 3.718456 0.156999 H 2.223119 -2.059053 7.968621 0.113514 H 2.603360 -1.176756 9.208496 0.113034 H 0.414731 -1.413994 10.031184 0.154788 H 0.062329 -2.326754 8.805332 0.155595 H 1.926803 3.414556 9.096312 0.109693 H 1.477141 4.089741 7.751263 0.102948 H -0.375815 3.074771 9.619840 0.153676 H -0.748729 3.904619 8.344908 0.149777 H 4.912101 7.337313 6.832751 0.113051 H 4.967044 5.781917 7.011545 0.109477 H 3.050387 5.799514 8.267781 0.146172 H 2.822292 7.324937 7.967453 0.156999 H 1.778289 9.157750 3.717288 0.113515 H 1.398048 8.275453 2.477413 0.113034 H 3.586677 8.512691 1.654725 0.154789 H 3.939079 9.425451 2.880577 0.155595 H 2.074605 3.684141 2.589597 0.109694 H 2.524267 3.008956 3.934646 0.102948 H 4.377223 4.023926 2.066069 0.153676 H 4.750137 3.194078 3.341001 0.149778 C 0.567450 2.016987 6.528917 0.553982 C 0.791120 -0.410295 6.690183 0.553752 C 1.517790 1.004981 8.530714 0.553289 C -0.367146 0.561451 4.786548 -0.036793 C 0.502257 0.452669 3.574720 -0.356465 C -0.325830 0.093243 2.373408 0.727000 C 1.877818 -1.420628 8.612515 -0.035976 C 0.776415 -2.061770 9.405988 -0.365460 C 1.253429 -3.269031 10.167909 0.737287 C 1.234836 3.427767 8.416192 -0.040967 C -0.086038 3.800642 9.046062 -0.370198 C -0.035412 5.072405 9.858233 0.745241 C 3.433958 5.081710 5.156992 0.553982 C 3.210288 7.508992 4.995726 0.553752 C 2.483618 6.093716 3.155195 0.553289 C 4.368554 6.537246 6.899361 -0.036794 C 3.499151 6.646028 8.111189 -0.356464 C 4.327238 7.005454 9.312501 0.727000 C 2.123590 8.519325 3.073394 -0.035978 C 3.224993 9.160467 2.279921 -0.365457 C 2.747979 10.367728 1.518000 0.737286 C 2.766572 3.670930 3.269717 -0.040967 C 4.087446 3.298055 2.639847 -0.370199 C 4.036820 2.026292 1.827676 0.745241 N 1.142624 2.100671 7.781647 -0.234875 N 0.380003 0.732843 6.039278 -0.237267 N 1.410274 -0.218371 7.898506 -0.238305 N 2.858784 4.998026 3.904262 -0.234875 N 3.621405 6.365854 5.646631 -0.237267 N 2.591134 7.317068 3.787403 -0.238305 O 6.484649 -0.571547 2.504290 -0.598361 O 0.040263 0.523868 1.215335 -0.793985 O 1.078249 5.601876 10.058062 -0.684957 O -1.152942 5.496870 10.288274 -0.665341 O 0.407730 -4.040754 10.690270 -0.786461 O 2.476439 -3.493049 10.296454 -0.609954 O 1.950805 1.115034 9.658404 -0.490320 O 0.229312 2.999004 5.909564 -0.487582 O 0.631737 -1.507658 6.205218 -0.482827 O -2.483241 7.670244 9.181619 -0.598362 O 3.961145 6.574829 10.470574 -0.793985 O 2.923159 1.496821 1.627847 -0.684957 O 5.154350 1.601827 1.397635 -0.665341 O 3.593678 11.139451 0.995639 -0.786462 O 1.524969 10.591746 1.389455 -0.609955 O 2.050603 5.983663 2.027505 -0.490319 O 3.772096 4.099693 5.776345 -0.487582 O 3.369671 8.606355 5.480691 -0.482828 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 Er 5.527844 11.901034 0.125507 2.066819 100.185014 0.21120047E+04 0.65369818E+05 14.250996 12.378689 2.338620 2.515232 0.999874 67.704445 150.831389 0.727341 0.272073 -1.334806 0.008533 -0.020682 -0.002226 0.022484 -0.059165 -0.018388 0.005708 -0.097794 -0.287513 -0.099449 -0.025994 0.125443 16.411812 20.372723 1.168551 0.620561 11.713907 1.372634 17.148805 -0.000026 2 Er -1.526436 -4.802337 11.560402 2.066823 100.184303 0.21119866E+04 0.65369111E+05 14.250916 12.378624 2.338619 2.515233 0.999874 67.704355 150.830951 0.727344 0.272073 -1.334807 -0.008533 0.020682 0.002226 0.022484 -0.059166 -0.018388 0.005708 -0.097794 -0.287515 -0.099449 -0.025994 0.125443 16.411714 20.372591 1.168542 0.620557 11.713847 1.372625 17.148704 -0.000026 3 H -0.910693 -0.238616 4.853158 0.113050 1.158871 0.90935191E+01 0.90719918E+02 1.718156 1.676704 -1.056816 2.369855 0.997066 3.423553 9.171087 0.529570 1.159344 -0.738342 -0.022820 -0.033278 -0.003589 0.040510 0.012234 -0.006618 0.002006 0.005179 0.002704 -0.015081 0.001689 0.013392 1.728196 1.703437 0.363392 0.050489 1.898424 -0.035500 1.582727 -0.000002 4 H -0.965636 1.316780 4.674364 0.109476 1.040521 0.79084042E+01 0.76555859E+02 1.631027 1.589308 -0.743796 2.519816 0.999358 3.339842 8.952047 0.528273 1.197729 -0.728855 -0.025325 0.028792 -0.012958 0.040475 -0.011609 0.002808 -0.006094 0.012896 0.022690 -0.017669 0.003345 0.014323 1.644341 1.708234 -0.376194 0.122677 1.770916 -0.018693 1.453873 -0.000003 5 H 0.951021 1.299183 3.418128 0.146171 0.920889 0.68724572E+01 0.65659843E+02 1.633639 1.583359 -1.052673 2.391598 0.995999 3.515077 10.056583 0.468641 1.367974 -0.689714 0.006162 0.024624 -0.003510 0.025625 0.000498 0.003357 -0.004606 -0.007753 -0.007126 -0.007036 -0.000337 0.007373 1.661389 1.607650 0.406131 -0.110760 1.924767 -0.071615 1.451750 0.000000 6 H 1.179116 -0.226240 3.718456 0.156999 0.978088 0.75091410E+01 0.72777651E+02 1.659683 1.625259 -0.848699 2.490993 0.998705 3.352272 9.415865 0.479084 1.319126 -0.701482 0.017148 -0.017329 0.009722 0.026246 -0.007440 0.002357 -0.000409 0.008630 -0.023513 -0.008269 -0.004496 0.012765 1.679228 1.750620 -0.401436 -0.003002 1.767195 -0.029052 1.519869 0.000001 7 H 2.223119 -2.059053 7.968621 0.113514 1.057329 0.80157499E+01 0.78363568E+02 1.687001 1.629023 -0.959987 2.423514 0.997092 3.470119 9.547321 0.504655 1.241485 -0.717677 0.014833 -0.030451 -0.022606 0.040722 -0.001508 -0.011815 -0.000338 -0.013378 -0.018672 -0.016849 0.006731 0.010118 1.713795 1.490955 -0.285564 -0.199971 1.879642 0.268954 1.770789 0.000001 8 H 2.603360 -1.176756 9.208496 0.113034 1.181139 0.93382180E+01 0.93676704E+02 1.740250 1.700921 -0.974647 2.410887 0.997607 3.382350 9.052593 0.525537 1.161811 -0.738776 0.030003 0.004771 0.028302 0.041520 0.006236 0.006403 -0.007097 0.022116 0.009461 -0.017822 0.004243 0.013579 1.744549 1.848478 0.095803 0.349862 1.654554 0.009787 1.730615 0.000005 9 H 0.414731 -1.413994 10.031184 0.154788 1.023383 0.80192401E+01 0.78094276E+02 1.644336 1.629369 -0.696943 2.560137 0.999910 3.186036 8.635560 0.506621 1.241473 -0.720545 -0.003430 0.020264 0.012930 0.024281 -0.003233 -0.004246 0.003240 -0.002892 0.012062 -0.006035 -0.002070 0.008105 1.636943 1.412295 -0.138503 -0.198605 1.767057 0.215658 1.731477 0.000006 10 H 0.062329 -2.326754 8.805332 0.155595 1.012940 0.78998195E+01 0.76983611E+02 1.650169 1.628829 -0.908409 2.462823 0.998323 3.308188 9.100446 0.499068 1.259404 -0.714793 -0.014885 -0.009380 -0.020411 0.026947 0.003842 0.005344 0.001925 -0.002436 -0.014119 -0.007885 -0.000358 0.008243 1.648876 1.750331 0.200027 0.286841 1.511899 0.008336 1.684397 -0.000000 11 H 1.926803 3.414556 9.096312 0.109693 1.228803 0.99412106E+01 0.10237085E+03 1.856822 1.809892 -1.035673 2.379514 0.996862 3.621608 10.164517 0.481362 1.235655 -0.719858 0.026474 0.003585 0.030142 0.040278 -0.000398 0.006341 0.008730 0.025364 0.000673 -0.017531 0.001913 0.015618 1.869972 1.926672 0.047579 0.371582 1.762795 0.103049 1.920449 0.000000 12 H 1.477141 4.089741 7.751263 0.102948 1.128962 0.87595057E+01 0.87893326E+02 1.786716 1.721359 -1.009694 2.390068 0.995970 3.661623 10.335387 0.481210 1.268513 -0.711080 0.003794 0.032010 -0.023056 0.039631 -0.003749 -0.008504 -0.008286 -0.024372 -0.019133 -0.018352 0.000151 0.018200 1.818525 1.569609 0.286441 -0.229466 2.008853 -0.313700 1.877113 -0.000002 13 H -0.375815 3.074771 9.619840 0.153676 1.032684 0.81321331E+01 0.79261550E+02 1.637809 1.627702 -0.774098 2.525466 0.999559 3.167135 8.514320 0.514365 1.221734 -0.725349 -0.004952 -0.019331 0.013690 0.024200 0.001389 -0.005873 -0.004859 -0.001383 0.002398 -0.006890 -0.001594 0.008484 1.625733 1.412814 0.090658 -0.165719 1.819006 -0.236032 1.645380 0.000006 14 H -0.748729 3.904619 8.344908 0.149777 0.979002 0.75021206E+01 0.71861912E+02 1.583981 1.563397 -0.863176 2.478542 0.999036 3.237709 8.707785 0.523366 1.221760 -0.723324 -0.014526 0.004964 -0.019874 0.025112 -0.003533 0.003665 -0.002400 0.005851 -0.008022 -0.004703 -0.003034 0.007737 1.583486 1.682297 -0.126207 0.312750 1.368520 0.028738 1.699642 -0.000003 15 H 4.912101 7.337313 6.832751 0.113051 1.158868 0.90934875E+01 0.90719515E+02 1.718152 1.676701 -1.056812 2.369857 0.997066 3.423548 9.171066 0.529571 1.159343 -0.738342 0.022820 0.033278 0.003589 0.040510 0.012234 -0.006618 0.002006 0.005180 0.002704 -0.015081 0.001689 0.013392 1.728192 1.703433 0.363390 0.050488 1.898419 -0.035500 1.582723 -0.000002 16 H 4.967044 5.781917 7.011545 0.109477 1.040518 0.79083755E+01 0.76555509E+02 1.631023 1.589305 -0.743792 2.519818 0.999358 3.339836 8.952026 0.528273 1.197729 -0.728855 0.025325 -0.028792 0.012957 0.040475 -0.011609 0.002808 -0.006093 0.012896 0.022689 -0.017669 0.003345 0.014323 1.644338 1.708231 -0.376193 0.122677 1.770913 -0.018693 1.453871 -0.000003 17 H 3.050387 5.799514 8.267781 0.146172 0.920887 0.68724402E+01 0.65659646E+02 1.633638 1.583357 -1.052671 2.391599 0.995999 3.515073 10.056572 0.468641 1.367975 -0.689714 -0.006162 -0.024624 0.003510 0.025625 0.000498 0.003357 -0.004606 -0.007753 -0.007127 -0.007036 -0.000337 0.007373 1.661387 1.607649 0.406130 -0.110760 1.924766 -0.071615 1.451748 0.000001 18 H 2.822292 7.324937 7.967453 0.156999 0.978087 0.75091379E+01 0.72777608E+02 1.659683 1.625259 -0.848698 2.490993 0.998705 3.352271 9.415859 0.479085 1.319126 -0.701482 -0.017148 0.017329 -0.009722 0.026246 -0.007440 0.002357 -0.000409 0.008630 -0.023513 -0.008269 -0.004496 0.012765 1.679227 1.750619 -0.401436 -0.003002 1.767194 -0.029052 1.519868 0.000000 19 H 1.778289 9.157750 3.717288 0.113515 1.057328 0.80157392E+01 0.78363451E+02 1.687001 1.629022 -0.959988 2.423514 0.997092 3.470118 9.547323 0.504655 1.241486 -0.717677 -0.014833 0.030451 0.022606 0.040722 -0.001508 -0.011815 -0.000338 -0.013378 -0.018672 -0.016849 0.006731 0.010118 1.713795 1.490954 -0.285564 -0.199971 1.879642 0.268954 1.770788 0.000001 20 H 1.398048 8.275453 2.477413 0.113034 1.181141 0.93382438E+01 0.93677035E+02 1.740252 1.700923 -0.974650 2.410885 0.997607 3.382355 9.052612 0.525536 1.161811 -0.738776 -0.030003 -0.004771 -0.028302 0.041520 0.006236 0.006403 -0.007097 0.022116 0.009461 -0.017822 0.004243 0.013579 1.744552 1.848481 0.095803 0.349862 1.654557 0.009786 1.730618 0.000006 21 H 3.586677 8.512691 1.654725 0.154789 1.023384 0.80192485E+01 0.78094379E+02 1.644336 1.629370 -0.696944 2.560137 0.999910 3.186037 8.635564 0.506621 1.241472 -0.720545 0.003430 -0.020264 -0.012930 0.024281 -0.003233 -0.004246 0.003240 -0.002891 0.012063 -0.006035 -0.002070 0.008105 1.636944 1.412296 -0.138503 -0.198605 1.767058 0.215658 1.731478 0.000006 22 H 3.939079 9.425451 2.880577 0.155595 1.012939 0.78998037E+01 0.76983414E+02 1.650167 1.628827 -0.908405 2.462825 0.998324 3.308185 9.100434 0.499068 1.259404 -0.714793 0.014885 0.009380 0.020411 0.026947 0.003842 0.005344 0.001925 -0.002435 -0.014120 -0.007885 -0.000358 0.008243 1.648874 1.750329 0.200027 0.286840 1.511897 0.008336 1.684395 -0.000000 23 H 2.074605 3.684141 2.589597 0.109694 1.228802 0.99411989E+01 0.10237069E+03 1.856819 1.809890 -1.035673 2.379515 0.996862 3.621606 10.164505 0.481363 1.235653 -0.719858 -0.026474 -0.003585 -0.030142 0.040278 -0.000398 0.006341 0.008731 0.025364 0.000673 -0.017531 0.001913 0.015618 1.869970 1.926669 0.047579 0.371581 1.762793 0.103048 1.920447 0.000000 24 H 2.524267 3.008956 3.934646 0.102948 1.128963 0.87595207E+01 0.87893510E+02 1.786718 1.721360 -1.009694 2.390068 0.995970 3.661626 10.335396 0.481210 1.268512 -0.711080 -0.003794 -0.032010 0.023056 0.039630 -0.003749 -0.008504 -0.008286 -0.024372 -0.019133 -0.018352 0.000151 0.018200 1.818526 1.569610 0.286441 -0.229466 2.008855 -0.313701 1.877114 -0.000002 25 H 4.377223 4.023926 2.066069 0.153676 1.032683 0.81321238E+01 0.79261421E+02 1.637807 1.627700 -0.774099 2.525466 0.999559 3.167134 8.514310 0.514366 1.221732 -0.725350 0.004952 0.019331 -0.013690 0.024200 0.001388 -0.005873 -0.004859 -0.001383 0.002398 -0.006890 -0.001594 0.008484 1.625731 1.412812 0.090658 -0.165719 1.819004 -0.236031 1.645377 0.000006 26 H 4.750137 3.194078 3.341001 0.149778 0.978999 0.75020979E+01 0.71861642E+02 1.583979 1.563395 -0.863175 2.478543 0.999036 3.237704 8.707769 0.523366 1.221761 -0.723324 0.014526 -0.004964 0.019874 0.025112 -0.003533 0.003665 -0.002400 0.005851 -0.008022 -0.004703 -0.003034 0.007737 1.583484 1.682294 -0.126207 0.312749 1.368518 0.028738 1.699640 -0.000003 27 C 0.567450 2.016987 6.528917 0.553982 22.805904 0.25461314E+03 0.52547057E+04 7.256367 5.578680 0.268467 2.148294 0.999866 21.868068 59.573083 0.647478 0.458367 -1.035375 -0.002962 0.016054 -0.009985 0.019136 0.012136 -0.029907 0.028936 0.080129 -0.009792 -0.061242 0.004560 0.056682 8.224415 4.460107 0.152959 2.014962 10.436927 1.389294 9.776211 0.000020 28 C 0.791120 -0.410295 6.690183 0.553752 22.597926 0.24757334E+03 0.50632562E+04 7.147030 5.458470 0.282089 2.152016 0.999801 21.638588 58.286332 0.663607 0.451304 -1.041552 0.001130 -0.015724 -0.006576 0.017081 -0.006228 -0.024608 -0.025743 0.098242 0.014737 -0.063609 0.005282 0.058327 8.115226 4.593443 -0.766745 2.436172 9.905554 -0.932501 9.846680 0.000021 29 C 1.517790 1.004981 8.530714 0.553289 23.283270 0.25293141E+03 0.52007355E+04 7.312064 5.526380 0.295502 2.155142 0.999821 21.755826 58.764916 0.657861 0.452804 -1.040661 0.014163 0.001722 0.013849 0.019883 0.001991 -0.034604 -0.004862 0.042188 -0.154917 -0.062817 0.004754 0.058063 8.399080 4.368326 -0.743925 1.702995 12.631408 -0.056193 8.197504 0.000018 30 C -0.367146 0.561451 4.786548 -0.036793 25.305981 0.35399147E+03 0.79447511E+04 7.652110 6.312667 -0.205520 1.939047 0.999138 27.375609 78.146622 0.646479 0.422148 -1.055341 0.108589 0.007913 0.008039 0.109174 0.001139 0.021098 0.009193 0.067519 0.172079 -0.063144 -0.002308 0.065452 8.716795 6.888073 0.074759 1.059488 6.118299 1.019739 13.144013 0.000001 31 C 0.502257 0.452669 3.574720 -0.356465 30.400953 0.45981266E+03 0.10985598E+05 8.522860 7.094967 -0.215533 1.926454 0.996060 30.359706 88.586089 0.624471 0.410536 -1.065769 -0.051114 0.007941 0.060910 0.079910 -0.006776 -0.019264 -0.014691 0.016528 0.013794 -0.027893 0.002395 0.025499 9.734730 8.320884 0.426417 0.292413 6.587890 1.412183 14.295416 -0.000002 32 C -0.325830 0.093243 2.373408 0.727000 20.598134 0.23164887E+03 0.47318292E+04 7.154507 5.547800 -0.299567 1.979908 0.999491 21.313540 60.337405 0.601817 0.498245 -1.000567 -0.011335 0.019653 -0.023973 0.033007 -0.070881 -0.038641 -0.002119 -0.097370 -0.144282 -0.091401 -0.020338 0.111739 8.284477 8.897242 1.778633 1.446400 4.771091 0.440456 11.185096 0.000030 33 C 1.877818 -1.420628 8.612515 -0.035976 26.171386 0.36053287E+03 0.81374740E+04 7.872152 6.394073 -0.249246 1.924363 0.999094 27.597693 79.283088 0.638146 0.425247 -1.052275 -0.098360 0.045669 -0.001638 0.108458 -0.007075 -0.014382 -0.059295 -0.027226 -0.052843 -0.064379 -0.000709 0.065088 9.252461 6.596336 -0.304623 -0.224393 12.152320 -4.073021 9.008728 0.000006 34 C 0.776415 -2.061770 9.405988 -0.365460 30.006616 0.44565858E+03 0.10548805E+05 8.425532 6.951710 -0.070789 1.969684 0.997095 30.219092 87.340305 0.636345 0.406642 -1.069904 0.067422 0.027726 -0.042183 0.084225 0.021739 -0.016105 0.005145 0.009951 -0.015574 -0.028733 0.000796 0.027937 9.828070 6.994265 0.745556 -0.829047 12.518421 -5.021943 9.971524 -0.000001 35 C 1.253429 -3.269031 10.167909 0.737287 19.693275 0.21157289E+03 0.42203185E+04 6.890811 5.266012 -0.043635 2.076071 0.999678 20.574691 57.354657 0.624721 0.491513 -1.005065 -0.001069 -0.031901 0.006072 0.032492 0.026851 -0.002912 0.090682 -0.044237 0.184013 -0.087474 -0.037041 0.124514 8.067728 8.019971 0.129099 -0.524298 9.361352 -3.970417 6.821861 0.000021 36 C 1.234836 3.427767 8.416192 -0.040967 26.331946 0.37421736E+03 0.85616588E+04 7.978290 6.568260 -0.416201 1.867431 0.999086 28.363416 83.183244 0.619247 0.432323 -1.043502 -0.082293 -0.066865 -0.008004 0.106335 -0.015164 -0.017607 0.045647 -0.054461 -0.104263 -0.057698 -0.013271 0.070970 9.206128 7.257410 -0.602194 -1.147615 12.007329 3.289844 8.353645 0.000003 37 C -0.086038 3.800642 9.046062 -0.370198 29.783331 0.45197856E+03 0.10715209E+05 8.318778 6.963223 -0.046499 1.969575 0.997975 30.329563 87.171279 0.642228 0.402285 -1.074883 0.070954 -0.009794 -0.031984 0.078443 -0.007918 -0.023504 -0.016096 0.055623 -0.039977 -0.039974 -0.004146 0.044120 9.516095 7.969042 -2.054800 -1.811398 11.378705 4.246719 9.200539 -0.000007 38 C -0.035412 5.072405 9.858233 0.745241 19.537334 0.21188830E+03 0.42083520E+04 6.754796 5.211315 0.004925 2.092679 0.999354 20.220133 55.387219 0.641626 0.480639 -1.015466 0.005470 0.044070 0.005728 0.044776 -0.005853 -0.004286 -0.084781 -0.041838 0.157199 -0.068459 -0.044652 0.113111 7.810262 8.661625 -0.534755 -1.079058 8.463601 3.468916 6.305559 0.000018 39 C 3.433958 5.081710 5.156992 0.553982 22.805912 0.25461326E+03 0.52547087E+04 7.256369 5.578681 0.268467 2.148293 0.999866 21.868073 59.573100 0.647478 0.458367 -1.035375 0.002962 -0.016054 0.009984 0.019136 0.012137 -0.029907 0.028935 0.080128 -0.009792 -0.061242 0.004560 0.056682 8.224417 4.460108 0.152959 2.014962 10.436929 1.389293 9.776214 0.000021 40 C 3.210288 7.508992 4.995726 0.553752 22.597921 0.24757326E+03 0.50632542E+04 7.147028 5.458469 0.282090 2.152016 0.999801 21.638584 58.286316 0.663607 0.451304 -1.041552 -0.001130 0.015724 0.006576 0.017081 -0.006228 -0.024608 -0.025743 0.098242 0.014738 -0.063609 0.005282 0.058327 8.115224 4.593442 -0.766744 2.436172 9.905552 -0.932500 9.846678 0.000020 41 C 2.483618 6.093716 3.155195 0.553289 23.283293 0.25293167E+03 0.52007428E+04 7.312071 5.526384 0.295497 2.155140 0.999821 21.755841 58.764984 0.657861 0.452804 -1.040661 -0.014163 -0.001722 -0.013849 0.019884 0.001991 -0.034604 -0.004862 0.042188 -0.154918 -0.062818 0.004755 0.058063 8.399088 4.368330 -0.743926 1.702997 12.631424 -0.056194 8.197511 0.000018 42 C 4.368554 6.537246 6.899361 -0.036794 25.305997 0.35399175E+03 0.79447582E+04 7.652112 6.312669 -0.205517 1.939048 0.999138 27.375611 78.146608 0.646479 0.422147 -1.055341 -0.108589 -0.007913 -0.008039 0.109174 0.001139 0.021098 0.009194 0.067519 0.172079 -0.063144 -0.002308 0.065452 8.716797 6.888074 0.074759 1.059489 6.118298 1.019740 13.144020 0.000000 43 C 3.499151 6.646028 8.111189 -0.356464 30.400935 0.45981234E+03 0.10985588E+05 8.522856 7.094964 -0.215532 1.926454 0.996060 30.359689 88.586017 0.624471 0.410536 -1.065769 0.051114 -0.007941 -0.060910 0.079910 -0.006776 -0.019264 -0.014690 0.016529 0.013794 -0.027894 0.002395 0.025499 9.734725 8.320878 0.426416 0.292413 6.587887 1.412181 14.295408 -0.000001 44 C 4.327238 7.005454 9.312501 0.727000 20.598124 0.23164872E+03 0.47318255E+04 7.154505 5.547799 -0.299567 1.979908 0.999491 21.313533 60.337383 0.601817 0.498245 -1.000567 0.011335 -0.019653 0.023973 0.033007 -0.070881 -0.038641 -0.002119 -0.097371 -0.144283 -0.091401 -0.020338 0.111740 8.284474 8.897241 1.778633 1.446398 4.771090 0.440455 11.185092 0.000029 45 C 2.123590 8.519325 3.073394 -0.035978 26.171421 0.36053342E+03 0.81374905E+04 7.872162 6.394080 -0.249250 1.924361 0.999094 27.597720 79.283215 0.638145 0.425248 -1.052275 0.098360 -0.045669 0.001638 0.108458 -0.007075 -0.014382 -0.059295 -0.027226 -0.052843 -0.064379 -0.000709 0.065089 9.252475 6.596344 -0.304624 -0.224393 12.152341 -4.073031 9.008741 0.000006 46 C 3.224993 9.160467 2.279921 -0.365457 30.006570 0.44565773E+03 0.10548781E+05 8.425526 6.951704 -0.070788 1.969685 0.997095 30.219059 87.340199 0.636345 0.406642 -1.069904 -0.067422 -0.027726 0.042183 0.084225 0.021738 -0.016104 0.005145 0.009952 -0.015575 -0.028732 0.000795 0.027937 9.828062 6.994260 0.745556 -0.829047 12.518411 -5.021937 9.971514 -0.000005 47 C 2.747979 10.367728 1.518000 0.737286 19.693279 0.21157292E+03 0.42203195E+04 6.890812 5.266013 -0.043635 2.076071 0.999678 20.574696 57.354680 0.624720 0.491513 -1.005065 0.001069 0.031902 -0.006072 0.032492 0.026851 -0.002912 0.090682 -0.044237 0.184013 -0.087474 -0.037041 0.124514 8.067731 8.019974 0.129101 -0.524300 9.361355 -3.970418 6.821862 0.000022 48 C 2.766572 3.670930 3.269717 -0.040967 26.331957 0.37421752E+03 0.85616633E+04 7.978292 6.568262 -0.416202 1.867431 0.999086 28.363424 83.183272 0.619247 0.432323 -1.043502 0.082293 0.066865 0.008004 0.106335 -0.015164 -0.017607 0.045647 -0.054462 -0.104263 -0.057698 -0.013272 0.070970 9.206131 7.257411 -0.602195 -1.147616 12.007337 3.289845 8.353646 0.000001 49 C 4.087446 3.298055 2.639847 -0.370199 29.783340 0.45197874E+03 0.10715214E+05 8.318780 6.963225 -0.046498 1.969575 0.997975 30.329564 87.171274 0.642228 0.402285 -1.074883 -0.070953 0.009793 0.031983 0.078442 -0.007918 -0.023505 -0.016096 0.055625 -0.039976 -0.039975 -0.004146 0.044121 9.516098 7.969043 -2.054802 -1.811400 11.378709 4.246722 9.200541 -0.000007 50 C 4.036820 2.026292 1.827676 0.745241 19.537325 0.21188819E+03 0.42083490E+04 6.754794 5.211314 0.004926 2.092679 0.999354 20.220124 55.387183 0.641626 0.480639 -1.015466 -0.005470 -0.044070 -0.005728 0.044776 -0.005853 -0.004286 -0.084781 -0.041838 0.157198 -0.068459 -0.044652 0.113111 7.810259 8.661623 -0.534756 -1.079059 8.463597 3.468914 6.305556 0.000019 51 N 1.142624 2.100671 7.781647 -0.234875 37.271473 0.43595090E+03 0.10023859E+05 9.160550 6.592574 -0.042504 2.037239 0.999027 25.884080 68.281887 0.712533 0.373855 -1.118625 0.003125 0.092771 0.045255 0.103268 -0.010379 0.039946 0.024466 -0.118845 0.026815 -0.084285 0.018375 0.065911 11.178935 5.429465 -0.908709 2.117573 16.340699 2.065863 11.766643 -0.000007 52 N 0.380003 0.732843 6.039278 -0.237267 36.304887 0.42198498E+03 0.95969808E+04 8.903971 6.430042 0.098040 2.083316 0.999271 25.525472 66.353917 0.733004 0.367419 -1.126664 -0.046649 -0.011183 -0.090735 0.102635 -0.002187 0.061373 0.007144 -0.066915 0.104023 -0.083124 0.015843 0.067280 10.754153 5.908691 -0.227364 3.699675 12.629407 0.715709 13.724360 -0.000004 53 N 1.410274 -0.218371 7.898506 -0.238305 36.456931 0.41624518E+03 0.94375458E+04 8.950631 6.387209 0.069079 2.074044 0.999172 25.527212 66.336447 0.735008 0.367540 -1.126159 0.028295 -0.082100 0.053525 0.102010 -0.019021 0.041892 -0.017453 -0.101161 0.023875 -0.076288 0.012407 0.063880 10.997420 5.472756 -1.177196 2.717185 15.959090 -1.866223 11.560413 -0.000003 54 N 2.858784 4.998026 3.904262 -0.234875 37.271504 0.43595125E+03 0.10023870E+05 9.160556 6.592577 -0.042507 2.037238 0.999027 25.884091 68.281937 0.712533 0.373856 -1.118624 -0.003125 -0.092771 -0.045255 0.103268 -0.010379 0.039946 0.024466 -0.118846 0.026816 -0.084286 0.018375 0.065911 11.178944 5.429468 -0.908711 2.117574 16.340715 2.065862 11.766649 -0.000007 55 N 3.621405 6.365854 5.646631 -0.237267 36.304884 0.42198494E+03 0.95969795E+04 8.903970 6.430041 0.098040 2.083316 0.999271 25.525472 66.353912 0.733005 0.367419 -1.126664 0.046649 0.011183 0.090735 0.102635 -0.002187 0.061373 0.007144 -0.066915 0.104023 -0.083124 0.015843 0.067281 10.754151 5.908690 -0.227365 3.699674 12.629405 0.715708 13.724359 -0.000002 56 N 2.591134 7.317068 3.787403 -0.238305 36.456947 0.41624531E+03 0.94375500E+04 8.950635 6.387211 0.069077 2.074043 0.999172 25.527215 66.336470 0.735007 0.367540 -1.126159 -0.028295 0.082100 -0.053525 0.102009 -0.019021 0.041892 -0.017453 -0.101160 0.023874 -0.076288 0.012407 0.063880 10.997426 5.472758 -1.177197 2.717187 15.959102 -1.866225 11.560418 -0.000002 57 O 6.484649 -0.571547 2.504290 -0.598361 30.362219 0.47128094E+03 0.10919259E+05 7.555530 6.591292 0.881794 2.337127 0.998584 27.137914 69.135705 0.764716 0.345695 -1.154335 -0.008490 0.013765 0.086165 0.087670 -0.014141 -0.025924 -0.005932 0.013001 -0.297545 -0.103848 0.036467 0.067381 8.239590 11.711221 2.838899 1.065979 6.277347 0.082070 6.730201 -0.000011 58 O 0.040263 0.523868 1.215335 -0.793985 48.945375 0.77194085E+03 0.20360641E+05 10.702649 8.668047 -0.089511 1.964631 0.996942 32.111852 89.087514 0.636222 0.364997 -1.131656 -0.011901 0.055088 0.071060 0.090696 -0.049245 -0.025948 -0.019055 -0.114703 0.090275 -0.098138 0.034701 0.063438 12.454834 13.391957 0.214094 -2.356357 6.536470 -0.771869 17.436076 -0.000012 59 O 1.078249 5.601876 10.058062 -0.684957 38.649896 0.62405390E+03 0.15532747E+05 8.996002 7.719039 0.353585 2.142574 0.996466 29.035803 77.030942 0.687297 0.358043 -1.142599 -0.044686 -0.006888 -0.087647 0.098622 0.025096 0.008099 -0.055502 0.001679 0.022371 -0.064022 0.004732 0.059290 9.914034 12.455167 3.707142 0.934876 9.529609 2.722084 7.757324 -0.000009 60 O -1.152942 5.496870 10.288274 -0.665341 38.052216 0.59474784E+03 0.14613816E+05 8.903934 7.500417 0.366483 2.146329 0.997499 28.778890 75.646533 0.702759 0.354707 -1.146261 0.009040 -0.039109 -0.035413 0.053529 -0.027182 -0.009327 -0.068851 0.055584 0.067177 -0.090928 0.022796 0.068132 10.031240 13.344107 -4.091330 -2.778383 8.390072 2.485976 8.359542 -0.000006 61 O 0.407730 -4.040754 10.690270 -0.786461 53.051688 0.84584401E+03 0.22770923E+05 11.180286 9.027000 -0.022210 1.966725 0.998697 32.373809 90.028033 0.629779 0.361267 -1.137296 0.038557 0.034047 -0.076111 0.091863 0.043236 -0.015362 0.055862 -0.087756 0.198090 -0.102816 0.001479 0.101337 13.044770 14.439136 5.656392 -4.039138 13.488987 -4.351068 11.206186 -0.000012 62 O 2.476439 -3.493049 10.296454 -0.609954 32.737953 0.52830566E+03 0.12633474E+05 8.085377 7.114055 0.457483 2.203331 0.995118 27.708132 72.429646 0.712998 0.359236 -1.139822 0.011499 0.050711 -0.038834 0.064899 -0.027381 0.016179 0.068216 0.064098 0.019384 -0.093906 0.036480 0.057425 8.774056 12.490006 -2.353100 0.126946 7.221931 -1.252055 6.610231 -0.000007 63 O 1.950805 1.115034 9.658404 -0.490320 21.890701 0.31883749E+03 0.66962732E+04 5.892236 5.317153 0.927718 2.369857 0.999487 25.133402 60.859388 0.877045 0.332522 -1.166197 -0.001244 0.001344 -0.022968 0.023041 0.010810 -0.008383 0.004948 0.092735 0.088775 -0.062783 0.023514 0.039269 6.035860 4.392435 0.016628 1.680045 5.532614 0.277600 8.182531 0.000002 64 O 0.229312 2.999004 5.909564 -0.487582 23.219429 0.35097454E+03 0.75538069E+04 6.194085 5.645988 1.082658 2.429442 0.999388 25.205263 61.877658 0.835565 0.340593 -1.158692 0.010337 -0.016486 0.011316 0.022509 -0.011477 -0.041125 -0.044617 0.025987 -0.042924 -0.071409 0.018052 0.053357 6.360956 4.626935 -0.788178 0.660556 8.077438 -1.497073 6.378496 -0.000001 65 O 0.631737 -1.507658 6.205218 -0.482827 23.232220 0.33852532E+03 0.72114022E+04 6.176229 5.514365 1.028910 2.411461 0.999603 24.998171 60.807081 0.853584 0.336846 -1.163348 0.006344 0.020749 0.004404 0.022140 0.018467 -0.038991 0.031263 0.006468 -0.071193 -0.065622 0.026344 0.039278 6.451650 4.115988 0.113704 0.427253 9.105787 1.326378 6.133174 0.000007 66 O -2.483241 7.670244 9.181619 -0.598362 30.362222 0.47128098E+03 0.10919261E+05 7.555530 6.591292 0.881795 2.337127 0.998584 27.137919 69.135716 0.764716 0.345694 -1.154335 0.008489 -0.013766 -0.086165 0.087670 -0.014141 -0.025924 -0.005932 0.013001 -0.297543 -0.103847 0.036466 0.067382 8.239590 11.711223 2.838899 1.065977 6.277348 0.082069 6.730200 -0.000011 67 O 3.961145 6.574829 10.470574 -0.793985 48.945425 0.77194172E+03 0.20360670E+05 10.702658 8.668053 -0.089514 1.964630 0.996942 32.111860 89.087558 0.636222 0.364997 -1.131656 0.011900 -0.055088 -0.071060 0.090697 -0.049246 -0.025948 -0.019055 -0.114702 0.090276 -0.098138 0.034701 0.063437 12.454846 13.391973 0.214094 -2.356365 6.536474 -0.771870 17.436090 -0.000012 68 O 2.923159 1.496821 1.627847 -0.684957 38.649884 0.62405378E+03 0.15532743E+05 8.996000 7.719039 0.353584 2.142573 0.996466 29.035803 77.030938 0.687297 0.358043 -1.142599 0.044686 0.006888 0.087647 0.098622 0.025096 0.008099 -0.055502 0.001679 0.022369 -0.064022 0.004732 0.059290 9.914031 12.455163 3.707139 0.934873 9.529608 2.722082 7.757321 -0.000009 69 O 5.154350 1.601827 1.397635 -0.665341 38.052154 0.59474662E+03 0.14613778E+05 8.903922 7.500407 0.366488 2.146331 0.997499 28.778872 75.646451 0.702759 0.354706 -1.146261 -0.009040 0.039110 0.035414 0.053530 -0.027181 -0.009327 -0.068851 0.055583 0.067176 -0.090928 0.022796 0.068132 10.031227 13.344086 -4.091324 -2.778380 8.390062 2.485973 8.359532 -0.000007 70 O 3.593678 11.139451 0.995639 -0.786462 53.051703 0.84584402E+03 0.22770923E+05 11.180289 9.027000 -0.022209 1.966725 0.998697 32.373810 90.028041 0.629779 0.361267 -1.137296 -0.038558 -0.034047 0.076111 0.091863 0.043236 -0.015362 0.055862 -0.087756 0.198090 -0.102816 0.001479 0.101337 13.044775 14.439147 5.656399 -4.039144 13.488988 -4.351068 11.206189 -0.000011 71 O 1.524969 10.591746 1.389455 -0.609955 32.738031 0.52830718E+03 0.12633520E+05 8.085392 7.114067 0.457480 2.203329 0.995118 27.708158 72.429754 0.712997 0.359237 -1.139822 -0.011499 -0.050711 0.038834 0.064899 -0.027382 0.016179 0.068216 0.064098 0.019385 -0.093905 0.036480 0.057425 8.774073 12.490033 -2.353105 0.126945 7.221944 -1.252057 6.610243 -0.000006 72 O 2.050603 5.983663 2.027505 -0.490319 21.890733 0.31883809E+03 0.66962890E+04 5.892242 5.317158 0.927716 2.369856 0.999487 25.133421 60.859453 0.877045 0.332522 -1.166197 0.001244 -0.001345 0.022969 0.023042 0.010810 -0.008383 0.004949 0.092737 0.088775 -0.062784 0.023515 0.039269 6.035866 4.392439 0.016628 1.680047 5.532620 0.277600 8.182539 0.000001 73 O 3.772096 4.099693 5.776345 -0.487582 23.219406 0.35097409E+03 0.75537948E+04 6.194080 5.645984 1.082660 2.429443 0.999388 25.205251 61.877615 0.835565 0.340593 -1.158692 -0.010337 0.016485 -0.011316 0.022509 -0.011477 -0.041125 -0.044617 0.025986 -0.042924 -0.071409 0.018052 0.053357 6.360952 4.626933 -0.788178 0.660556 8.077432 -1.497073 6.378491 -0.000003 74 O 3.369671 8.606355 5.480691 -0.482828 23.232219 0.33852528E+03 0.72114011E+04 6.176228 5.514364 1.028909 2.411460 0.999603 24.998174 60.807084 0.853584 0.336846 -1.163348 -0.006344 -0.020750 -0.004404 0.022140 0.018467 -0.038991 0.031263 0.006469 -0.071194 -0.065622 0.026344 0.039278 6.451649 4.115987 0.113704 0.427253 9.105786 1.326378 6.133173 0.000007 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000093 The total net atomic charge of the unit cell is 0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 28260 The rms potential error without charges in kcal/mol is= 6.18405 The rms potential error with partial charges in kcal/mol is= 1.60619 The RRMSE value at monopole order= 0.25973 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.60340 The RRMSE value at monopole order with cloud penetration is= 0.25928 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.38607 The RRMSE value at dipole order= 0.06243 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.37442 The RRMSE value at dipole order with cloud penetration= 0.06055 ****************************************************** 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.