160 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.249300 0.000000 0.000000 }, { 6.532772 14.878261 0.000000 }, { 6.674950 4.359202 21.563453 }] Zn 23.298542 11.000076 10.507439 0.860694 Zn 6.680798 0.147545 0.274287 0.860724 Zn 6.158480 8.237387 11.056014 0.860693 Zn 22.776224 19.089918 21.289166 0.860724 H 10.969565 10.527857 12.276074 0.105191 H 12.945174 10.209300 13.386592 0.137102 H 11.894706 6.331209 13.986056 0.129717 H 9.825249 6.724309 12.905727 0.114234 H 15.856606 6.828056 15.111668 0.128295 H 16.258431 5.842515 17.235668 0.113492 H 12.478430 6.678463 18.294434 0.111569 H 12.150101 7.762939 16.232967 0.124108 H 8.806284 12.667954 8.797889 0.089835 H 9.972632 14.579990 8.791420 0.130767 H 24.282182 15.609618 12.103566 0.124042 H 23.060874 13.631975 11.954778 0.103909 H 3.613851 2.088429 9.513795 0.113513 H 18.744792 15.605615 20.069106 0.105182 H 18.242210 13.668629 18.958588 0.137097 H 22.215409 13.071339 18.359124 0.129712 H 22.687469 15.124224 19.439453 0.114229 H 20.167665 9.643474 17.233512 0.128294 H 20.908504 8.879332 15.109512 0.113490 H 21.662778 12.676474 14.050746 0.111576 H 20.801804 13.413097 16.112212 0.124107 H 10.980030 14.087559 1.983838 0.089843 H 8.760410 13.788326 1.990307 0.130774 H 8.739682 5.459295 20.241613 0.124049 H 11.041468 5.782475 20.390401 0.103915 H 22.754439 14.588550 1.267931 0.113522 H 18.487457 8.709606 9.287379 0.105191 H 16.511848 9.028163 8.176861 0.137102 H 17.562316 12.906254 7.577397 0.129717 H 19.631773 12.513154 8.657726 0.114234 H 13.600416 12.409407 6.451785 0.128295 H 13.198591 13.394948 4.327785 0.113492 H 16.978592 12.559000 3.269019 0.111569 H 17.306921 11.474524 5.330486 0.124108 H 20.650738 6.569509 12.765564 0.089835 H 19.484390 4.657473 12.772033 0.130767 H 5.174840 3.627845 9.459887 0.124042 H 6.396148 5.605488 9.608675 0.103909 H 25.843171 17.149034 12.049658 0.113502 H 10.712230 3.631848 1.494347 0.105182 H 11.214812 5.568834 2.604865 0.137097 H 7.241613 6.166124 3.204329 0.129712 H 6.769553 4.113239 2.124000 0.114229 H 9.289357 9.593989 4.329941 0.128294 H 8.548518 10.358131 6.453941 0.113490 H 7.794244 6.560989 7.512707 0.111576 H 8.655218 5.824366 5.451241 0.124107 H 18.476992 5.149904 19.579615 0.089843 H 20.696612 5.449137 19.573146 0.130774 H 20.717340 13.778168 1.321840 0.124050 H 18.415554 13.454988 1.173052 0.103915 H 6.702583 4.648913 20.295522 0.113511 C 8.867624 8.947152 11.853430 0.616366 C 10.170026 8.653746 12.470145 -0.049407 C 11.154037 9.667789 12.636183 -0.076740 C 12.336935 9.487354 13.274462 -0.223814 C 12.635161 8.236773 13.748858 0.281485 C 11.696960 7.191097 13.632415 -0.245666 C 10.457551 7.425890 12.983355 -0.079890 C 13.968304 7.358565 15.491185 0.283776 C 15.165786 6.809869 15.765040 -0.225124 C 15.407473 6.207895 17.026502 -0.089328 C 14.394794 6.162036 17.925698 -0.041320 C 13.181093 6.717119 17.653999 -0.083084 C 12.980950 7.344102 16.420569 -0.231104 C 14.599411 5.450957 19.258320 0.603912 C 8.669572 13.262078 9.528890 0.119130 C 9.337325 14.415532 9.479294 -0.205001 C 9.095142 15.348275 10.428086 0.168368 C 24.449867 15.008129 11.387660 -0.206852 C 23.770869 13.794272 11.344533 0.109991 C 9.799599 16.706101 10.359083 -0.116374 C 21.037177 16.894707 20.491749 0.616395 C 20.782217 15.584237 19.875035 -0.049424 C 19.458128 15.090932 19.708996 -0.076749 C 19.147774 13.935300 19.070718 -0.223822 C 20.172939 13.159461 18.596322 0.281478 C 21.507575 13.598104 18.712765 -0.245681 C 21.790877 14.827332 19.361824 -0.079886 C 20.441080 11.585732 16.853995 0.283778 C 20.462050 10.268694 16.580139 -0.225123 C 20.916067 9.805385 15.318677 -0.089333 C 21.365188 10.714183 14.419481 -0.041323 C 21.344889 12.048639 14.691181 -0.083079 C 20.851272 12.483964 15.924610 -0.231098 C 21.934006 10.240952 13.086860 0.603903 C 10.490997 14.451594 1.252837 0.119164 C 9.166407 14.303911 1.302433 -0.204974 C 8.409731 14.900654 0.353641 0.168407 C 9.223004 5.063940 20.957520 -0.206859 C 10.607422 5.197636 21.000647 0.110039 C 6.883256 14.801528 0.422644 -0.116349 C 20.589398 10.290311 9.710023 0.616366 C 19.286996 10.583717 9.093308 -0.049407 C 18.302985 9.569674 8.927270 -0.076740 C 17.120087 9.750109 8.288991 -0.223814 C 16.821861 11.000690 7.814595 0.281485 C 17.760062 12.046366 7.931038 -0.245666 C 18.999471 11.811573 8.580098 -0.079890 C 15.488718 11.878898 6.072268 0.283776 C 14.291236 12.427594 5.798413 -0.225124 C 14.049549 13.029568 4.536951 -0.089328 C 15.062228 13.075427 3.637755 -0.041320 C 16.275929 12.520344 3.909454 -0.083084 C 16.476072 11.893361 5.142884 -0.231104 C 14.857611 13.786506 2.305133 0.603912 C 20.787450 5.975385 12.034563 0.119131 C 20.119697 4.821931 12.084159 -0.205003 C 20.361880 3.889188 11.135367 0.168352 C 5.007155 4.229334 10.175793 -0.206850 C 5.686153 5.443191 10.218920 0.109991 C 19.657423 2.531362 11.204370 -0.116186 C 8.419845 2.342756 1.071704 0.616395 C 8.674805 3.653226 1.688418 -0.049424 C 9.998894 4.146531 1.854457 -0.076749 C 10.309248 5.302163 2.492735 -0.223822 C 9.284083 6.078002 2.967131 0.281479 C 7.949447 5.639359 2.850688 -0.245681 C 7.666145 4.410131 2.201629 -0.079886 C 9.015942 7.651731 4.709458 0.283778 C 8.994972 8.968769 4.983314 -0.225123 C 8.540955 9.432078 6.244776 -0.089333 C 8.091834 8.523280 7.143972 -0.041323 C 8.112133 7.188824 6.872272 -0.083079 C 8.605750 6.753499 5.638843 -0.231098 C 7.523016 8.996511 8.476593 0.603903 C 18.966025 4.785869 20.310616 0.119166 C 20.290615 4.933552 20.261020 -0.204976 C 21.047291 4.336809 21.209812 0.168390 C 20.234018 14.173523 0.605933 -0.206858 C 18.849600 14.039827 0.562806 0.110039 C 22.573766 4.435935 21.140809 -0.116161 N 24.103479 12.850546 10.451806 -0.179018 N 4.662850 0.154478 0.329921 -0.178949 N 5.353543 6.386917 11.111647 -0.179018 N 24.794172 19.082985 21.233532 -0.178949 O 8.655447 10.090504 11.400598 -0.580213 O 8.020130 8.013773 11.836179 -0.577384 O 13.864898 8.023255 14.275006 -0.230370 O 15.772956 5.069154 19.540801 -0.565393 O 13.606183 5.335029 20.002259 -0.563541 O 20.075598 17.548649 20.944582 -0.580283 O 22.232523 17.295444 20.509000 -0.577511 O 19.874045 11.947642 18.070174 -0.230367 O 21.811789 9.012927 12.804378 -0.565377 O 22.439464 11.103769 12.342920 -0.563527 O 20.801575 9.146959 10.162855 -0.580213 O 21.436892 11.223690 9.727274 -0.577384 O 15.592124 11.214208 7.288447 -0.230369 O 13.684066 14.168309 2.022652 -0.565393 O 15.850839 13.902434 1.561194 -0.563541 O 9.381424 1.688814 0.618871 -0.580283 O 7.224499 1.942019 1.054453 -0.577511 O 9.582977 7.289821 3.493279 -0.230367 O 7.645233 10.224536 8.759075 -0.565377 O 7.017558 8.133694 9.220533 -0.563527 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 23.298542 11.000076 10.507439 0.860694 109.948322 0.19791636E+04 0.63870378E+05 18.763811 14.573878 0.269362 1.946266 0.995960 46.776337 128.601653 0.471616 0.402439 -1.142157 0.002055 0.007849 -0.001269 0.008212 -0.046831 -0.007168 0.019267 0.106904 0.151602 -0.097966 0.035195 0.062771 24.977862 25.922197 1.916729 1.240319 24.983343 2.106454 24.028048 -0.000001 2 Zn 6.680798 0.147545 0.274287 0.860724 109.944866 0.19790835E+04 0.63867276E+05 18.763613 14.573729 0.269183 1.946226 0.995959 46.775352 128.599255 0.471610 0.402447 -1.142149 -0.008017 0.001275 0.001269 0.008216 0.007663 0.014762 -0.014296 -0.141228 0.151525 -0.097918 0.035185 0.062733 24.977486 26.544512 1.642794 2.427389 24.359817 0.289076 24.028130 -0.000002 3 Zn 6.158480 8.237387 11.056014 0.860693 109.948330 0.19791638E+04 0.63870387E+05 18.763812 14.573879 0.269362 1.946266 0.995960 46.776340 128.601660 0.471616 0.402439 -1.142157 -0.002055 -0.007849 0.001269 0.008212 -0.046831 -0.007168 0.019267 0.106904 0.151602 -0.097966 0.035195 0.062771 24.977861 25.922197 1.916728 1.240318 24.983338 2.106452 24.028049 -0.000001 4 Zn 22.776224 19.089918 21.289166 0.860724 109.944873 0.19790838E+04 0.63867285E+05 18.763613 14.573729 0.269183 1.946226 0.995959 46.775355 128.599262 0.471610 0.402447 -1.142149 0.008016 -0.001275 -0.001269 0.008216 0.007663 0.014762 -0.014296 -0.141228 0.151525 -0.097918 0.035185 0.062733 24.977485 26.544506 1.642795 2.427387 24.359817 0.289076 24.028131 -0.000002 5 H 10.969565 10.527857 12.276074 0.105191 1.292711 0.95959023E+01 0.96965060E+02 1.845181 1.723240 -1.066245 2.361913 0.997346 3.450207 9.282282 0.522323 1.160479 -0.738637 -0.004539 0.037540 -0.015617 0.040911 0.006731 0.004644 -0.006928 -0.018407 -0.034228 -0.016276 -0.001787 0.018063 1.920112 1.764508 -0.263248 0.246322 2.310241 -0.443991 1.685587 0.000000 6 H 12.945174 10.209300 13.386592 0.137102 1.189525 0.86130654E+01 0.84261769E+02 1.725369 1.619739 -0.913954 2.455288 0.998833 3.135884 8.157330 0.548113 1.142256 -0.745545 0.019717 0.028474 0.002543 0.034727 0.005096 0.009676 -0.005188 -0.011509 -0.038515 -0.019425 0.005215 0.014210 1.763918 1.909771 0.437285 0.130646 1.949166 -0.008355 1.432816 -0.000000 7 H 11.894706 6.331209 13.986056 0.129717 1.278250 0.96053790E+01 0.97116559E+02 1.847186 1.738801 -1.072359 2.374737 0.997470 3.333085 8.979352 0.513228 1.180366 -0.735265 0.002672 -0.036316 0.011388 0.038153 0.005524 0.006369 -0.007199 -0.010083 -0.051963 -0.021166 0.004473 0.016693 1.911569 1.708571 -0.282753 0.296885 2.242768 -0.376621 1.783367 -0.000002 8 H 9.825249 6.724309 12.905727 0.114234 1.265781 0.94970858E+01 0.95420695E+02 1.799579 1.701880 -1.044714 2.378866 0.997691 3.360190 8.923065 0.533034 1.143664 -0.743651 -0.027395 -0.031260 -0.003375 0.041703 0.007199 0.003518 -0.005731 -0.018629 -0.032444 -0.014637 -0.003210 0.017847 1.829089 2.059165 0.379620 0.224434 1.933510 0.029152 1.494591 -0.000002 9 H 15.856606 6.828056 15.111668 0.128295 1.248485 0.89456406E+01 0.88631188E+02 1.797018 1.659850 -0.995689 2.410005 0.998179 3.269281 8.648248 0.535271 1.154935 -0.741117 0.026811 0.000790 -0.022399 0.034946 -0.008378 -0.006298 -0.006980 0.025037 0.011038 -0.020021 0.005030 0.014991 1.881363 2.156322 -0.029512 -0.504753 1.445328 -0.095410 2.042439 0.000001 10 H 16.258431 5.842515 17.235668 0.113492 1.278407 0.92731598E+01 0.92771061E+02 1.819534 1.684977 -1.073508 2.361543 0.997620 3.394068 9.042727 0.533249 1.148130 -0.741690 0.037060 -0.014278 0.008864 0.040693 -0.007760 -0.005782 -0.003472 0.027754 -0.014512 -0.015745 -0.003525 0.019270 1.906902 2.340583 -0.375967 0.259928 1.611381 -0.224172 1.768744 0.000001 11 H 12.478430 6.678463 18.294434 0.111569 1.175356 0.84326060E+01 0.82562201E+02 1.727613 1.611432 -1.023438 2.383219 0.998009 3.375289 8.960126 0.541743 1.154764 -0.739003 -0.029679 -0.000005 0.025864 0.039367 -0.008190 -0.007657 -0.002327 0.027045 -0.004183 -0.016463 -0.002359 0.018822 1.783902 1.864142 0.025791 -0.443432 1.405952 -0.206445 2.081611 -0.000001 12 H 12.150101 7.762939 16.232967 0.124108 1.299869 0.96829666E+01 0.98197678E+02 1.866279 1.742129 -1.099178 2.351421 0.997724 3.423927 9.268705 0.513842 1.175394 -0.735295 -0.032977 0.015487 0.001001 0.036446 -0.009316 -0.010569 -0.005744 0.023295 -0.010720 -0.018983 -0.000826 0.019809 1.953023 2.275947 -0.462296 0.376205 1.679181 -0.271017 1.903940 -0.000001 13 H 8.806284 12.667954 8.797889 0.089835 1.297096 0.90939280E+01 0.90594034E+02 1.848036 1.672386 -0.944280 2.418786 0.998293 3.405825 9.074134 0.533096 1.153328 -0.740372 0.004831 -0.026979 -0.038066 0.046907 0.004936 -0.011794 0.005744 -0.002357 0.029390 -0.016367 -0.000118 0.016485 1.980734 1.490548 0.039817 -0.117473 2.306753 0.669010 2.144900 0.000001 14 H 9.972632 14.579990 8.791420 0.130767 1.143887 0.80255179E+01 0.76866024E+02 1.647535 1.537496 -0.888505 2.463403 0.999091 3.095560 7.875718 0.578974 1.104551 -0.754499 0.025544 0.003513 -0.022383 0.034144 0.007180 -0.014016 0.007444 -0.003201 0.004167 -0.019740 0.005975 0.013765 1.702280 1.742763 0.186369 -0.464005 1.550164 -0.069761 1.813913 0.000001 15 H 24.282182 15.609618 12.103566 0.124042 1.184595 0.85722088E+01 0.83663076E+02 1.699451 1.598994 -0.915242 2.443560 0.998783 3.206177 8.298046 0.561090 1.118491 -0.750364 -0.004637 0.019127 0.027801 0.034062 0.005712 -0.013388 0.007115 -0.004806 0.015932 -0.018467 0.003434 0.015033 1.749738 1.455315 0.070874 -0.147938 1.991361 0.417847 1.802537 -0.000001 16 H 23.060874 13.631975 11.954778 0.103909 1.251981 0.86949059E+01 0.85863442E+02 1.820749 1.648813 -0.947034 2.426128 0.998570 3.359228 8.982666 0.528998 1.172490 -0.735519 -0.041042 -0.005386 0.029079 0.050587 0.001407 -0.014014 0.012103 0.008217 0.000033 -0.019383 0.000749 0.018634 1.931890 2.128627 0.359285 -0.627976 1.720932 -0.230488 1.946110 -0.000000 17 H 3.613851 2.088429 9.513795 0.113513 1.223654 0.91331963E+01 0.90802443E+02 1.755376 1.661745 -0.922857 2.432005 0.998664 3.322279 8.753897 0.543368 1.133802 -0.745839 0.010787 0.018360 -0.016111 0.026702 0.004753 -0.003244 -0.003552 -0.010577 0.015199 -0.009872 0.000479 0.009392 1.806655 1.539086 0.290126 -0.253838 1.841340 -0.111151 2.039537 -0.000000 18 H 18.744792 15.605615 20.069106 0.105182 1.292797 0.95967019E+01 0.96975071E+02 1.845249 1.723301 -1.066324 2.361866 0.997345 3.450347 9.282723 0.522320 1.160463 -0.738640 -0.032546 0.019247 0.015616 0.040909 -0.002220 -0.004476 0.007036 0.022373 -0.034229 -0.016277 -0.001789 0.018065 1.920185 2.028298 -0.379055 -0.307514 2.046607 0.404062 1.685649 0.000000 19 H 18.242210 13.668629 18.958588 0.137097 1.189610 0.86138484E+01 0.84271665E+02 1.725484 1.619839 -0.913950 2.455285 0.998833 3.135975 8.157776 0.548080 1.142293 -0.745536 -0.033999 -0.006605 -0.002543 0.034727 -0.000788 -0.000861 0.010946 0.015293 -0.038518 -0.019427 0.005216 0.014211 1.764039 2.264911 0.281457 0.044879 1.594304 0.122997 1.432901 -0.000000 20 H 22.215409 13.071339 18.359124 0.129712 1.278258 0.96054459E+01 0.97117261E+02 1.847177 1.738793 -1.072379 2.374723 0.997469 3.333127 8.979423 0.513237 1.180347 -0.735269 0.032178 -0.017045 -0.011387 0.038153 0.000026 -0.004031 0.008726 0.014960 -0.051966 -0.021167 0.004472 0.016695 1.911560 1.948243 -0.387990 -0.225483 2.003077 0.423247 1.783359 -0.000002 21 H 22.687469 15.124224 19.439453 0.114229 1.265856 0.94977937E+01 0.95429573E+02 1.799639 1.701933 -1.044816 2.378812 0.997690 3.360337 8.923534 0.533031 1.143651 -0.743653 0.039636 0.012516 0.003375 0.041702 -0.001990 -0.003834 0.005525 0.023213 -0.032441 -0.014637 -0.003213 0.017850 1.829150 2.233381 0.303170 0.116927 1.759432 0.193790 1.494638 -0.000002 22 H 20.167665 9.643474 17.233512 0.128294 1.248519 0.89459445E+01 0.88635046E+02 1.797059 1.659885 -0.995696 2.410003 0.998179 3.269322 8.648428 0.535261 1.154944 -0.741115 -0.011503 -0.024230 0.022399 0.034945 0.003547 -0.008922 -0.002960 -0.029279 0.011042 -0.020021 0.005031 0.014990 1.881407 1.538552 0.241762 -0.290296 2.063183 -0.423818 2.042486 0.000001 23 H 20.908504 8.879332 15.109512 0.113490 1.278356 0.92726920E+01 0.92765111E+02 1.819478 1.684928 -1.073408 2.361588 0.997622 3.394006 9.042468 0.533260 1.148123 -0.741692 -0.001827 -0.039674 -0.008866 0.040693 0.004966 -0.005503 -0.003895 -0.030206 -0.014509 -0.015744 -0.003524 0.019268 1.906844 1.452408 0.013996 -0.100752 2.499433 0.328108 1.768690 0.000001 24 H 21.662778 12.676474 14.050746 0.111576 1.175293 0.84320433E+01 0.82555377E+02 1.727560 1.611385 -1.023339 2.383277 0.998010 3.375189 8.959811 0.541747 1.154775 -0.739000 0.011938 0.027174 -0.025865 0.039369 0.004414 -0.005210 -0.006076 -0.030360 -0.004175 -0.016464 -0.002357 0.018821 1.783847 1.498957 0.186112 -0.367285 1.771041 -0.323008 2.081541 -0.000001 25 H 20.801804 13.413097 16.112212 0.124107 1.299883 0.96831067E+01 0.98199640E+02 1.866312 1.742157 -1.099142 2.351436 0.997725 3.423930 9.268796 0.513830 1.175415 -0.735291 -0.000922 0.036421 -0.001000 0.036446 0.002271 -0.009509 -0.007367 -0.029481 -0.010720 -0.018983 -0.000825 0.019808 1.953058 1.435305 -0.093179 -0.096906 2.519895 0.453434 1.903975 -0.000001 26 H 10.980030 14.087559 1.983838 0.089843 1.297069 0.90936768E+01 0.90590605E+02 1.847985 1.672345 -0.944322 2.418767 0.998293 3.405749 9.073787 0.533113 1.153303 -0.740378 0.022756 -0.015269 0.038067 0.046905 0.002473 0.000516 -0.013104 0.008855 0.029397 -0.016361 -0.000123 0.016484 1.980673 2.204058 -0.273499 0.565310 1.593118 -0.376515 2.144843 0.000001 27 H 8.760410 13.788326 1.990307 0.130774 1.143778 0.80245252E+01 0.76853740E+02 1.647397 1.537373 -0.888498 2.463413 0.999091 3.095388 7.875004 0.579015 1.104512 -0.754510 -0.013483 -0.021978 0.022385 0.034146 0.003681 0.001181 -0.015824 0.012737 0.004170 -0.019738 0.005974 0.013764 1.702133 1.718346 0.197002 -0.250398 1.574296 -0.396763 1.813757 0.000001 28 H 8.739682 5.459295 20.241613 0.124049 1.184495 0.85712669E+01 0.83651207E+02 1.699325 1.598882 -0.915206 2.443581 0.998783 3.206017 8.297376 0.561125 1.118456 -0.750374 -0.015647 0.011935 -0.027802 0.034062 0.002096 0.001134 -0.015117 0.011666 0.015935 -0.018467 0.003435 0.015032 1.749603 1.956727 -0.149351 0.323086 1.489675 -0.303415 1.802408 -0.000001 29 H 11.041468 5.782475 20.390401 0.103915 1.251942 0.86945411E+01 0.85858591E+02 1.820682 1.648756 -0.947031 2.426130 0.998571 3.359133 8.982228 0.529020 1.172458 -0.735527 0.021427 0.035414 -0.029079 0.050585 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3.135884 8.157331 0.548112 1.142256 -0.745545 -0.019717 -0.028474 -0.002543 0.034727 0.005096 0.009676 -0.005188 -0.011509 -0.038515 -0.019425 0.005215 0.014210 1.763918 1.909772 0.437285 0.130646 1.949166 -0.008355 1.432816 -0.000000 33 H 17.562316 12.906254 7.577397 0.129717 1.278251 0.96053821E+01 0.97116602E+02 1.847187 1.738802 -1.072358 2.374737 0.997470 3.333085 8.979354 0.513228 1.180366 -0.735265 -0.002672 0.036316 -0.011388 0.038153 0.005524 0.006369 -0.007199 -0.010083 -0.051963 -0.021166 0.004473 0.016693 1.911570 1.708572 -0.282754 0.296885 2.242769 -0.376622 1.783367 -0.000002 34 H 19.631773 12.513154 8.657726 0.114234 1.265782 0.94970971E+01 0.95420846E+02 1.799581 1.701881 -1.044714 2.378865 0.997691 3.360191 8.923072 0.533034 1.143665 -0.743651 0.027395 0.031260 0.003375 0.041703 0.007199 0.003518 -0.005731 -0.018629 -0.032444 -0.014637 -0.003210 0.017847 1.829091 2.059167 0.379621 0.224434 1.933512 0.029152 1.494592 -0.000002 35 H 13.600416 12.409407 6.451785 0.128295 1.248486 0.89456464E+01 0.88631256E+02 1.797019 1.659850 -0.995689 2.410005 0.998179 3.269282 8.648250 0.535271 1.154934 -0.741117 -0.026811 -0.000790 0.022399 0.034946 -0.008378 -0.006298 -0.006980 0.025037 0.011038 -0.020021 0.005030 0.014991 1.881363 2.156322 -0.029512 -0.504753 1.445328 -0.095410 2.042439 0.000001 36 H 13.198591 13.394948 4.327785 0.113492 1.278407 0.92731617E+01 0.92771087E+02 1.819534 1.684977 -1.073508 2.361543 0.997620 3.394068 9.042728 0.533249 1.148131 -0.741690 -0.037060 0.014278 -0.008864 0.040693 -0.007760 -0.005782 -0.003472 0.027754 -0.014512 -0.015745 -0.003525 0.019270 1.906903 2.340584 -0.375967 0.259928 1.611381 -0.224172 1.768744 0.000001 37 H 16.978592 12.559000 3.269019 0.111569 1.175356 0.84326046E+01 0.82562182E+02 1.727612 1.611431 -1.023438 2.383219 0.998009 3.375289 8.960125 0.541743 1.154764 -0.739003 0.029679 0.000005 -0.025864 0.039367 -0.008190 -0.007657 -0.002327 0.027045 -0.004183 -0.016463 -0.002359 0.018822 1.783901 1.864142 0.025791 -0.443432 1.405952 -0.206445 2.081611 -0.000001 38 H 17.306921 11.474524 5.330486 0.124108 1.299869 0.96829728E+01 0.98197757E+02 1.866280 1.742129 -1.099178 2.351421 0.997724 3.423928 9.268709 0.513842 1.175394 -0.735295 0.032977 -0.015487 -0.001001 0.036446 -0.009316 -0.010569 -0.005744 0.023295 -0.010720 -0.018983 -0.000826 0.019809 1.953023 2.275948 -0.462296 0.376205 1.679181 -0.271017 1.903941 -0.000001 39 H 20.650738 6.569509 12.765564 0.089835 1.297090 0.90938761E+01 0.90593372E+02 1.848028 1.672380 -0.944277 2.418787 0.998293 3.405819 9.074106 0.533097 1.153327 -0.740372 -0.004831 0.026979 0.038066 0.046907 0.004936 -0.011794 0.005744 -0.002357 0.029390 -0.016367 -0.000118 0.016485 1.980724 1.490543 0.039816 -0.117472 2.306740 0.669005 2.144890 0.000001 40 H 19.484390 4.657473 12.772033 0.130767 1.143907 0.80256986E+01 0.76868244E+02 1.647560 1.537517 -0.888523 2.463394 0.999091 3.095586 7.875828 0.578967 1.104557 -0.754498 -0.025544 -0.003512 0.022384 0.034145 0.007179 -0.014016 0.007444 -0.003200 0.004169 -0.019739 0.005974 0.013765 1.702306 1.742791 0.186374 -0.464016 1.550186 -0.069763 1.813940 0.000001 41 H 5.174840 3.627845 9.459887 0.124042 1.184579 0.85720520E+01 0.83661134E+02 1.699433 1.598978 -0.915230 2.443566 0.998783 3.206157 8.297964 0.561094 1.118488 -0.750365 0.004637 -0.019128 -0.027801 0.034062 0.005712 -0.013387 0.007116 -0.004807 0.015931 -0.018467 0.003435 0.015032 1.749720 1.455301 0.070873 -0.147936 1.991340 0.417841 1.802520 -0.000001 42 H 6.396148 5.605488 9.608675 0.103909 1.251982 0.86949096E+01 0.85863482E+02 1.820749 1.648812 -0.947035 2.426127 0.998570 3.359229 8.982667 0.528998 1.172489 -0.735519 0.041042 0.005386 -0.029079 0.050587 0.001407 -0.014014 0.012103 0.008217 0.000033 -0.019383 0.000749 0.018634 1.931890 2.128627 0.359285 -0.627976 1.720932 -0.230488 1.946111 -0.000000 43 H 25.843171 17.149034 12.049658 0.113502 1.223791 0.91344098E+01 0.90817412E+02 1.755497 1.661847 -0.922939 2.431954 0.998664 3.322425 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0.96054437E+01 0.97117231E+02 1.847177 1.738793 -1.072378 2.374723 0.997469 3.333127 8.979422 0.513237 1.180346 -0.735269 -0.032178 0.017045 0.011387 0.038153 0.000026 -0.004031 0.008726 0.014960 -0.051966 -0.021167 0.004472 0.016695 1.911559 1.948243 -0.387990 -0.225483 2.003076 0.423247 1.783359 -0.000002 47 H 6.769553 4.113239 2.124000 0.114229 1.265857 0.94978008E+01 0.95429666E+02 1.799640 1.701934 -1.044817 2.378812 0.997690 3.360338 8.923539 0.533030 1.143652 -0.743653 -0.039636 -0.012516 -0.003375 0.041702 -0.001990 -0.003834 0.005525 0.023213 -0.032441 -0.014637 -0.003213 0.017850 1.829152 2.233382 0.303170 0.116928 1.759433 0.193790 1.494639 -0.000002 48 H 9.289357 9.593989 4.329941 0.128294 1.248519 0.89459511E+01 0.88635127E+02 1.797059 1.659885 -0.995696 2.410003 0.998179 3.269323 8.648431 0.535261 1.154944 -0.741115 0.011503 0.024230 -0.022399 0.034945 0.003547 -0.008922 -0.002960 -0.029279 0.011042 -0.020021 0.005031 0.014990 1.881408 1.538552 0.241762 -0.290297 2.063184 -0.423818 2.042487 0.000001 49 H 8.548518 10.358131 6.453941 0.113490 1.278356 0.92726939E+01 0.92765136E+02 1.819479 1.684929 -1.073408 2.361588 0.997622 3.394006 9.042469 0.533260 1.148123 -0.741692 0.001827 0.039674 0.008866 0.040693 0.004966 -0.005503 -0.003895 -0.030206 -0.014509 -0.015744 -0.003524 0.019268 1.906844 1.452408 0.013996 -0.100752 2.499434 0.328109 1.768690 0.000001 50 H 7.794244 6.560989 7.512707 0.111576 1.175293 0.84320435E+01 0.82555382E+02 1.727560 1.611386 -1.023339 2.383277 0.998010 3.375189 8.959812 0.541747 1.154775 -0.739000 -0.011938 -0.027174 0.025865 0.039369 0.004414 -0.005210 -0.006076 -0.030360 -0.004175 -0.016464 -0.002357 0.018821 1.783847 1.498958 0.186112 -0.367285 1.771042 -0.323008 2.081542 -0.000001 51 H 8.655218 5.824366 5.451241 0.124107 1.299883 0.96831093E+01 0.98199677E+02 1.866313 1.742158 -1.099142 2.351435 0.997725 3.423930 9.268798 0.513830 1.175415 -0.735290 0.000922 -0.036421 0.001000 0.036446 0.002271 -0.009509 -0.007367 -0.029481 -0.010720 -0.018983 -0.000825 0.019808 1.953059 1.435305 -0.093179 -0.096906 2.519897 0.453434 1.903976 -0.000001 52 H 18.476992 5.149904 19.579615 0.089843 1.297062 0.90936228E+01 0.90589923E+02 1.847978 1.672339 -0.944319 2.418769 0.998293 3.405742 9.073758 0.533114 1.153302 -0.740379 -0.022756 0.015269 -0.038067 0.046905 0.002473 0.000516 -0.013104 0.008855 0.029397 -0.016361 -0.000124 0.016484 1.980664 2.204047 -0.273497 0.565306 1.593112 -0.376512 2.144833 0.000001 53 H 20.696612 5.449137 19.573146 0.130774 1.143798 0.80247059E+01 0.76855960E+02 1.647421 1.537394 -0.888516 2.463404 0.999091 3.095414 7.875114 0.579009 1.104518 -0.754508 0.013483 0.021978 -0.022386 0.034146 0.003681 0.001180 -0.015825 0.012735 0.004171 -0.019737 0.005973 0.013765 1.702159 1.718372 0.197007 -0.250405 1.574319 -0.396772 1.813784 0.000001 54 H 20.717340 13.778168 1.321840 0.124050 1.184479 0.85711127E+01 0.83649292E+02 1.699307 1.598865 -0.915194 2.443587 0.998783 3.205998 8.297296 0.561130 1.118452 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0.025101 9.980707 16.129366 0.727270 -0.162276 6.416919 -2.505117 7.395835 -0.000001 136 C 22.573766 4.435935 21.140809 -0.116161 34.926442 0.31819871E+03 0.69424503E+04 9.444159 5.981036 0.180606 2.059711 0.999509 27.212335 76.188718 0.665895 0.421586 -1.057395 -0.048137 -0.000379 -0.009722 0.049111 0.000176 -0.029725 0.015304 -0.067946 -0.127232 -0.062279 0.004456 0.057823 14.483209 29.276545 -0.221950 4.096013 5.397636 -0.812431 8.775447 0.000001 137 N 24.103479 12.850546 10.451806 -0.179018 35.624193 0.43896373E+03 0.10141296E+05 9.071597 6.770186 0.091198 2.094199 0.997009 25.862955 69.070950 0.677076 0.391565 -1.102401 0.069703 0.112551 0.011539 0.132888 -0.046838 -0.015290 0.002108 0.058890 0.124403 -0.076324 0.023340 0.052984 11.573855 8.906314 4.212294 -2.757717 16.752419 0.503319 9.062834 0.000000 138 N 4.662850 0.154478 0.329921 -0.178949 35.621288 0.43892800E+03 0.10140239E+05 9.071078 6.769904 0.091061 2.094176 0.997009 25.861675 69.066158 0.677093 0.391564 -1.102404 -0.131036 -0.018599 -0.011556 0.132852 -0.010040 -0.004231 -0.014826 -0.108819 0.124380 -0.076325 0.023365 0.052960 11.572961 18.583561 -0.037632 -0.647789 7.072938 -2.727257 9.062383 0.000000 139 N 5.353543 6.386917 11.111647 -0.179018 35.624176 0.43896346E+03 0.10141289E+05 9.071594 6.770183 0.091200 2.094200 0.997009 25.862945 69.070909 0.677076 0.391565 -1.102401 -0.069704 -0.112551 -0.011539 0.132889 -0.046838 -0.015290 0.002108 0.058890 0.124402 -0.076324 0.023340 0.052984 11.573852 8.906315 4.212295 -2.757719 16.752409 0.503312 9.062833 0.000000 140 N 24.794172 19.082985 21.233532 -0.178949 35.621267 0.43892770E+03 0.10140230E+05 9.071074 6.769901 0.091064 2.094177 0.997009 25.861664 69.066111 0.677093 0.391564 -1.102405 0.131036 0.018599 0.011556 0.132853 -0.010039 -0.004231 -0.014826 -0.108819 0.124379 -0.076325 0.023365 0.052960 11.572956 18.583551 -0.037627 -0.647796 7.072935 -2.727257 9.062381 0.000000 141 O 8.655447 10.090504 11.400598 -0.580213 39.007085 0.56651738E+03 0.13820042E+05 9.214056 7.385296 0.264481 2.121399 0.998277 28.240127 75.166053 0.695434 0.361039 -1.135578 -0.009039 -0.034510 0.006936 0.036342 -0.055096 -0.025277 -0.007779 -0.069527 0.150357 -0.094837 0.038371 0.056466 11.281157 11.719713 -4.613800 3.946947 12.979032 -4.195822 9.144727 0.000001 142 O 8.020130 8.013773 11.836179 -0.577384 36.038269 0.53250636E+03 0.12779853E+05 8.696452 7.110050 0.277045 2.127115 0.998431 27.963101 73.616429 0.716891 0.356001 -1.140553 0.008561 0.035671 -0.006653 0.037282 0.044921 -0.021449 0.041190 0.057210 0.049539 -0.083145 0.038023 0.045121 10.518046 16.304325 2.878277 3.616825 8.057756 0.507972 7.192057 0.000000 143 O 13.864898 8.023255 14.275006 -0.230370 30.015248 0.30273345E+03 0.63095157E+04 7.844504 5.316669 0.285088 2.208990 0.998963 22.710718 55.738206 0.839306 0.350147 -1.145158 -0.122846 -0.047336 0.066229 0.147371 -0.055066 0.089880 -0.077590 0.055938 0.133430 -0.094174 -0.065808 0.159982 11.105481 11.878538 -3.354216 6.659095 7.178144 -5.077090 14.259762 0.000001 144 O 15.772956 5.069154 19.540801 -0.565393 37.676558 0.54314382E+03 0.13099485E+05 8.985750 7.205131 0.247711 2.126151 0.997410 27.795943 73.351657 0.708543 0.358427 -1.138643 -0.032756 -0.000729 0.013813 0.035557 -0.022088 0.059911 0.022704 -0.012943 -0.116019 -0.086741 0.032725 0.054016 11.096322 12.847651 -3.169573 4.710758 8.158601 -3.560126 12.282715 0.000001 145 O 13.606183 5.335029 20.002259 -0.563541 39.506412 0.56497161E+03 0.13779557E+05 9.316130 7.404066 0.157324 2.097621 0.996807 27.961662 74.534535 0.690164 0.363869 -1.132818 0.031977 -0.000585 -0.000251 0.031984 0.037427 -0.055001 0.035363 -0.053005 -0.014333 -0.092134 0.040644 0.051490 11.347914 10.412511 1.429629 -4.287164 7.749996 -3.873032 15.881234 0.000000 146 O 20.075598 17.548649 20.944582 -0.580283 39.010032 0.56656790E+03 0.13821594E+05 9.214523 7.385625 0.264346 2.121338 0.998277 28.241268 75.170167 0.695418 0.361039 -1.135577 0.035239 -0.005615 -0.006948 0.036354 -0.062890 -0.017278 -0.020023 -0.034048 0.150379 -0.094847 0.038371 0.056476 11.281803 9.379001 -3.586015 -2.255072 15.321134 5.301244 9.145274 0.000001 147 O 22.232523 17.295444 20.509000 -0.577511 36.043954 0.53260633E+03 0.12782878E+05 8.697383 7.110727 0.276875 2.127024 0.998430 27.965452 73.624893 0.716854 0.356002 -1.140550 -0.036117 0.006493 0.006646 0.037293 0.051474 0.029113 -0.036244 0.027432 0.049581 -0.083197 0.038070 0.045127 10.519289 11.510767 4.984155 1.919476 12.854204 3.108021 7.192895 0.000000 148 O 19.874045 11.947642 18.070174 -0.230367 30.015962 0.30273969E+03 0.63096832E+04 7.844661 5.316746 0.285059 2.208980 0.998963 22.710781 55.738667 0.839294 0.350150 -1.145154 0.092728 0.093457 -0.066230 0.147374 -0.016677 -0.034905 0.113491 -0.118911 0.133425 -0.094160 -0.065816 0.159977 11.105765 5.468520 -0.539671 -1.971569 13.588667 8.138669 14.260108 0.000001 149 O 21.811789 9.012927 12.804378 -0.565377 37.675249 0.54311787E+03 0.13098696E+05 8.985551 7.204959 0.247699 2.126158 0.997410 27.795371 73.349560 0.708552 0.358427 -1.138644 0.013821 0.029686 -0.013816 0.035541 -0.019701 0.044869 0.045734 -0.023758 -0.116040 -0.086739 0.032719 0.054020 11.096115 6.582812 -0.418768 -1.365734 14.423195 5.744491 12.282337 0.000001 150 O 22.439464 11.103769 12.342920 -0.563527 39.505766 0.56495706E+03 0.13779115E+05 9.316060 7.403991 0.157278 2.097615 0.996807 27.961288 74.533330 0.690164 0.363871 -1.132816 -0.012310 -0.029499 0.000250 0.031966 0.005817 0.010259 -0.064586 0.090975 -0.014342 -0.092140 0.040655 0.051486 11.347859 9.232863 1.947695 -5.269824 8.929706 -2.368445 15.881007 0.000000 151 O 20.801575 9.146959 10.162855 -0.580213 39.007080 0.56651729E+03 0.13820039E+05 9.214055 7.385295 0.264481 2.121399 0.998277 28.240126 75.166047 0.695434 0.361039 -1.135578 0.009039 0.034510 -0.006936 0.036342 -0.055096 -0.025277 -0.007779 -0.069527 0.150357 -0.094837 0.038371 0.056466 11.281156 11.719711 -4.613798 3.946946 12.979029 -4.195821 9.144727 0.000001 152 O 21.436892 11.223690 9.727274 -0.577384 36.038269 0.53250636E+03 0.12779853E+05 8.696452 7.110050 0.277045 2.127116 0.998431 27.963101 73.616429 0.716891 0.356001 -1.140553 -0.008561 -0.035671 0.006653 0.037282 0.044921 -0.021449 0.041190 0.057210 0.049539 -0.083145 0.038023 0.045121 10.518047 16.304326 2.878278 3.616826 8.057756 0.507973 7.192058 0.000000 153 O 15.592124 11.214208 7.288447 -0.230369 30.015250 0.30273348E+03 0.63095165E+04 7.844504 5.316669 0.285088 2.208990 0.998963 22.710719 55.738209 0.839306 0.350147 -1.145158 0.122846 0.047336 -0.066229 0.147371 -0.055066 0.089880 -0.077590 0.055938 0.133430 -0.094174 -0.065808 0.159982 11.105483 11.878538 -3.354216 6.659096 7.178145 -5.077091 14.259765 0.000001 154 O 13.684066 14.168309 2.022652 -0.565393 37.676565 0.54314386E+03 0.13099487E+05 8.985751 7.205132 0.247711 2.126152 0.997410 27.795943 73.351659 0.708543 0.358427 -1.138643 0.032756 0.000729 -0.013813 0.035556 -0.022088 0.059911 0.022704 -0.012943 -0.116019 -0.086741 0.032725 0.054016 11.096327 12.847659 -3.169575 4.710763 8.158603 -3.560128 12.282720 0.000001 155 O 15.850839 13.902434 1.561194 -0.563541 39.506415 0.56497164E+03 0.13779557E+05 9.316130 7.404066 0.157324 2.097621 0.996807 27.961663 74.534537 0.690164 0.363869 -1.132818 -0.031977 0.000585 0.000251 0.031984 0.037427 -0.055001 0.035363 -0.053005 -0.014333 -0.092134 0.040644 0.051490 11.347915 10.412512 1.429629 -4.287164 7.749997 -3.873033 15.881237 0.000000 156 O 9.381424 1.688814 0.618871 -0.580283 39.010026 0.56656779E+03 0.13821591E+05 9.214522 7.385624 0.264346 2.121338 0.998277 28.241266 75.170159 0.695418 0.361039 -1.135577 -0.035239 0.005615 0.006948 0.036354 -0.062890 -0.017278 -0.020023 -0.034048 0.150379 -0.094847 0.038371 0.056476 11.281801 9.378999 -3.586013 -2.255071 15.321131 5.301243 9.145274 0.000001 157 O 7.224499 1.942019 1.054453 -0.577511 36.043957 0.53260637E+03 0.12782879E+05 8.697384 7.110728 0.276875 2.127024 0.998430 27.965452 73.624895 0.716854 0.356002 -1.140550 0.036117 -0.006493 -0.006646 0.037293 0.051474 0.029114 -0.036244 0.027432 0.049581 -0.083197 0.038070 0.045127 10.519291 11.510770 4.984156 1.919477 12.854206 3.108023 7.192896 0.000000 158 O 9.582977 7.289821 3.493279 -0.230367 30.015955 0.30273961E+03 0.63096811E+04 7.844659 5.316745 0.285060 2.208980 0.998963 22.710780 55.738660 0.839294 0.350150 -1.145154 -0.092728 -0.093457 0.066230 0.147374 -0.016677 -0.034905 0.113491 -0.118911 0.133425 -0.094160 -0.065816 0.159976 11.105764 5.468519 -0.539671 -1.971569 13.588665 8.138668 14.260107 0.000001 159 O 7.645233 10.224536 8.759075 -0.565377 37.675255 0.54311790E+03 0.13098697E+05 8.985553 7.204960 0.247699 2.126158 0.997410 27.795371 73.349562 0.708552 0.358427 -1.138643 -0.013821 -0.029686 0.013816 0.035541 -0.019701 0.044869 0.045734 -0.023758 -0.116040 -0.086739 0.032718 0.054020 11.096120 6.582814 -0.418768 -1.365734 14.423203 5.744495 12.282342 0.000001 160 O 7.017558 8.133694 9.220533 -0.563527 39.505767 0.56495707E+03 0.13779115E+05 9.316060 7.403991 0.157278 2.097615 0.996807 27.961289 74.533331 0.690165 0.363871 -1.132816 0.012310 0.029499 -0.000250 0.031966 0.005817 0.010259 -0.064586 0.090976 -0.014342 -0.092140 0.040655 0.051486 11.347860 9.232864 1.947695 -5.269825 8.929707 -2.368444 15.881009 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000010 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= 780580 The rms potential error without charges in kcal/mol is= 6.19573 The rms potential error with partial charges in kcal/mol is= 0.65217 The RRMSE value at monopole order= 0.10526 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.65742 The RRMSE value at monopole order with cloud penetration is= 0.10611 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30868 The RRMSE value at dipole order= 0.04982 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.29451 The RRMSE value at dipole order with cloud penetration= 0.04753 ****************************************************** 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.