146 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.929900 0.000000 0.000000 }, { -0.868440 13.151358 0.000000 }, { -5.181227 -6.372647 14.334036 }] Cd 3.088458 6.597356 3.642709 0.511141 Cd 3.791775 0.181355 10.691327 0.511135 H 2.757543 7.489890 6.791466 0.074149 H -0.005752 7.014198 4.172638 0.080618 H 1.260172 8.050155 8.371077 0.125111 H -1.645244 7.511393 5.663378 0.118718 H -1.862475 7.368761 8.545952 0.139283 H -1.020016 8.612720 8.998908 0.146108 H 2.054664 9.636586 3.291095 0.076618 H 2.061403 6.827182 0.579095 0.073031 H 1.342677 11.162789 1.804655 0.125074 H -3.864601 1.974665 13.369355 0.125835 H -3.585631 4.913634 13.065474 0.144359 H -4.783666 4.066734 12.790260 0.139331 H 2.905595 4.023055 1.721518 0.061501 H 5.835973 6.512153 1.968063 0.076816 H 4.234641 2.619416 0.394186 0.121810 H 7.145928 5.257275 0.604896 0.122090 H 2.385691 -3.225136 13.850979 0.140844 H 1.258070 -3.333713 12.870531 0.139296 H 3.885102 3.743008 4.744566 0.071928 H 5.326329 7.165262 5.924257 0.057987 H 5.089362 2.608022 6.321310 0.119892 H 6.738151 6.019852 7.414997 0.125024 H 6.978262 3.807245 8.815432 0.133197 H 6.758483 2.526769 8.012726 0.135401 H 4.122690 -0.711179 7.542570 0.074151 H 6.885985 -0.235487 10.161398 0.080618 H 5.620061 -1.271444 5.962959 0.125112 H 8.525477 -0.732682 8.670658 0.118718 H 8.742708 -0.590050 5.788084 0.139282 H 7.900249 -1.834009 5.335128 0.146109 H 4.825569 -2.857875 11.042941 0.076618 H 4.818830 -0.048471 13.754941 0.073029 H 5.537556 -4.384078 12.529381 0.125073 H 10.744834 4.804046 0.964681 0.125833 H 10.465864 1.865077 1.268562 0.144359 H 11.663899 2.711977 1.543776 0.139330 H 3.974638 2.755656 12.612518 0.061500 H 1.044260 0.266558 12.365973 0.076816 H 2.645592 4.159295 13.939850 0.121809 H -0.265695 1.521436 13.729140 0.122090 H 4.494542 10.003847 0.483057 0.140845 H 5.622163 10.112424 1.463505 0.139297 H 2.995131 3.035703 9.589470 0.071928 H 1.553904 -0.386551 8.409779 0.057987 H 1.790871 4.170689 8.012726 0.119892 H 0.142082 0.758859 6.919039 0.125023 H -0.098029 2.971466 5.518604 0.133197 H 0.121750 4.251942 6.321310 0.135400 C 1.866291 7.460598 6.561835 0.034559 C 0.214499 7.169527 5.018346 0.029367 C 0.957027 7.784802 7.543000 -0.227217 C -0.755685 7.478444 5.941601 -0.216222 C -0.396946 7.800914 7.241412 0.163625 C -1.423763 8.178098 8.295393 -0.290702 C -2.479977 9.091132 7.733786 -0.057234 C -1.411689 -2.687253 7.638894 0.107962 C -2.363959 -1.846129 7.102371 0.106604 C 1.917084 9.394028 2.428902 0.039620 C 1.931462 7.758807 0.833238 0.045958 C 1.468572 10.333993 1.526288 -0.235223 C -3.696253 2.271990 14.207753 -0.239168 C 1.258261 9.974291 0.206983 0.168358 C -4.328456 4.572299 13.451346 -0.297967 C -5.204697 5.708545 13.922649 -0.043005 C 6.356161 5.555980 14.056672 0.109187 C 10.724451 12.967115 0.121266 0.109315 C 3.806381 4.225293 1.473396 0.052759 C 5.511766 5.721722 1.622040 0.055515 C 4.550818 3.391787 0.667536 -0.225998 C 6.298832 4.947805 0.807866 -0.217764 C 5.835793 3.741725 0.317929 0.176305 C 1.504104 -3.497739 13.745911 -0.291491 C 1.381240 -4.979246 14.042625 -0.052994 C 7.197216 0.817820 0.789375 0.113319 C 6.243675 12.615276 1.074766 0.113366 C 4.501883 4.209190 5.299293 0.066599 C 5.355321 6.177715 6.002378 0.063348 C 5.316405 3.497551 6.152168 -0.214458 C 6.193499 5.534481 6.893668 -0.226088 C 6.176993 4.158754 6.984402 0.172373 C 7.073240 3.413519 7.958400 -0.282035 C 8.528853 3.419456 7.546583 -0.057576 C 8.997205 2.615581 6.530013 0.111808 C -2.604918 2.578783 6.155752 0.110712 C 5.013942 -0.681887 7.772201 0.034556 C 6.665734 -0.390816 9.315690 0.029365 C 5.923206 -1.006091 6.791036 -0.227216 C 7.635918 -0.699733 8.392435 -0.216221 C 7.277179 -1.022203 7.092624 0.163619 C 8.303996 -1.399387 6.038643 -0.290701 C 9.360210 -2.312421 6.600250 -0.057235 C 8.291922 9.465964 6.695142 0.107963 C 9.244192 8.624840 7.231665 0.106602 C 4.963149 -2.615317 11.905134 0.039622 C 4.948771 -0.980096 13.500798 0.045960 C 5.411661 -3.555282 12.807748 -0.235224 C 10.576486 4.506721 0.126283 -0.239168 C 5.621972 -3.195580 14.127053 0.168364 C 11.208689 2.206412 0.882690 -0.297968 C 12.084930 1.070166 0.411387 -0.043003 C 0.524072 1.222731 0.277364 0.109186 C -3.844218 -6.188404 14.212770 0.109317 C 3.073852 2.553418 12.860640 0.052759 C 1.368467 1.056989 12.711996 0.055515 C 2.329415 3.386924 13.666500 -0.225999 C 0.581401 1.830906 13.526170 -0.217764 C 1.044440 3.036986 14.016107 0.176306 C 5.376129 10.276450 0.588125 -0.291492 C 5.498993 11.757957 0.291411 -0.052989 C -0.316983 5.960891 13.544661 0.113318 C 0.636558 -5.836565 13.259270 0.113371 C 2.378350 2.569521 9.034743 0.066599 C 1.524912 0.600996 8.331658 0.063349 C 1.563828 3.281160 8.181868 -0.214458 C 0.686734 1.244230 7.440368 -0.226087 C 0.703240 2.619957 7.349634 0.172373 C -0.193007 3.365192 6.375636 -0.282034 C -1.648620 3.359255 6.787453 -0.057576 C -2.116972 4.163130 7.804023 0.111808 C -3.444749 4.199928 8.178284 0.110712 N 1.521491 7.154091 5.302733 -0.254099 N 2.159617 8.114335 2.103950 -0.271629 N 4.259543 5.376942 1.973653 -0.257693 N 4.496586 5.535360 5.219453 -0.255243 N 5.358742 -0.375380 9.031303 -0.254102 N 4.720616 -1.335624 12.230086 -0.271623 N 2.620690 1.401769 12.360383 -0.257691 N 2.383647 1.243351 9.114583 -0.255242 F -0.251014 -2.166116 8.080956 -0.114993 F -2.108562 -0.521288 7.063383 -0.114359 F 5.793390 4.361580 13.778592 -0.116691 F 9.394797 12.733998 0.227338 -0.116138 F 7.928495 1.607157 1.610572 -0.111704 F 6.918822 12.143841 2.140788 -0.119012 F 8.118002 1.834139 5.862334 -0.106765 F 10.684545 1.771536 5.137892 -0.122355 F 7.131247 8.944827 6.253080 -0.114993 F 8.988795 7.299999 7.270653 -0.114359 F 1.086843 2.417131 0.555444 -0.116691 F -2.514564 -5.955287 14.106698 -0.116138 F -1.048262 5.171554 12.723464 -0.111704 F -0.038589 -5.365130 12.193248 -0.119013 F -1.237769 4.944572 8.471702 -0.106765 F -3.804312 5.007175 9.196144 -0.122355 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 Cd 3.088458 6.597356 3.642709 0.511141 266.586150 0.63591367E+04 0.26736858E+06 31.532246 24.964010 0.828209 1.892194 0.997738 92.507543 265.574862 0.396399 0.367504 -1.200660 -0.053891 -0.056191 -0.005808 0.078073 0.142655 0.084281 0.084619 -0.050640 -0.231569 -0.127617 -0.102051 0.229667 38.898798 36.744247 -15.263432 -4.917290 32.113184 -6.305465 47.838962 0.168287 2 Cd 3.791775 0.181355 10.691327 0.511135 266.592699 0.63593250E+04 0.26737859E+06 31.532777 24.964405 0.828183 1.892182 0.997738 92.508536 265.579139 0.396395 0.367505 -1.200659 0.053892 0.056193 0.005809 0.078076 0.142632 0.084279 0.084614 -0.050629 -0.231525 -0.127605 -0.102034 0.229639 38.899472 36.744921 -15.263715 -4.917453 32.113711 -6.305535 47.839783 0.168295 3 H 2.757543 7.489890 6.791466 0.074149 1.461126 0.10867333E+02 0.11588136E+03 2.172540 1.959180 -1.250262 2.267643 0.993289 4.039119 12.021474 0.433669 1.324515 -0.698593 0.039782 0.000028 0.017147 0.043320 -0.001516 0.007334 0.011633 0.033568 0.042095 -0.027420 0.006169 0.021251 2.289780 3.403854 -0.118265 0.161378 1.689846 0.049091 1.775639 0.006291 4 H -0.005752 7.014198 4.172638 0.080618 1.256512 0.92765215E+01 0.94374038E+02 1.917026 1.778404 -0.987133 2.400886 0.997898 3.641961 10.332736 0.470903 1.278519 -0.710069 -0.012438 -0.001026 -0.040007 0.041909 0.000174 0.007667 0.001554 0.039775 0.025997 -0.024295 0.003757 0.020538 1.965983 1.642176 0.042054 0.102205 1.525116 0.156813 2.730657 0.004756 5 H 1.260172 8.050155 8.371077 0.125111 1.151317 0.85753328E+01 0.85440840E+02 1.810254 1.713490 -0.909440 2.454409 0.999055 3.399985 9.508988 0.478793 1.283936 -0.710167 0.009480 0.008872 0.029470 0.032204 -0.002145 0.000471 0.006551 0.033719 0.021805 -0.022098 0.008737 0.013362 1.840753 1.691535 0.063069 0.231685 1.532749 0.286746 2.297973 0.001737 6 H -1.645244 7.511393 5.663378 0.118718 1.278771 0.99561799E+01 0.10316145E+03 1.949357 1.850705 -1.156281 2.328968 0.996249 3.638163 10.438952 0.458214 1.290069 -0.708017 -0.032738 -0.000767 -0.013043 0.035249 -0.000325 0.007314 0.007341 0.027936 0.040533 -0.022345 0.003108 0.019237 1.983074 2.701493 -0.141198 0.096030 1.573842 0.052660 1.673886 0.001138 7 H -1.862475 7.368761 8.545952 0.139283 1.127617 0.85327475E+01 0.86011608E+02 1.866961 1.762631 -1.191731 2.317227 0.996445 3.706624 10.875165 0.445013 1.365417 -0.690377 -0.013651 -0.019303 0.003256 0.023866 0.002363 -0.001164 -0.000830 0.001976 0.005341 -0.003452 0.000296 0.003155 1.926364 1.754853 0.301988 -0.113493 2.385942 -0.257199 1.638297 0.005628 8 H -1.020016 8.612720 8.998908 0.146108 0.973827 0.70866865E+01 0.67830938E+02 1.673512 1.594649 -0.816604 2.513066 0.999311 3.292432 9.250114 0.475558 1.345608 -0.696618 0.010444 0.014161 0.018399 0.025458 -0.004501 0.000706 0.005432 0.008959 0.002587 -0.009511 0.003011 0.006500 1.713976 1.574294 0.084435 0.248696 1.614296 0.261481 1.953339 0.000272 9 H 2.054664 9.636586 3.291095 0.076618 1.419339 0.10763345E+02 0.11405898E+03 2.109721 1.937856 -1.140988 2.323687 0.995710 3.866125 11.328065 0.441771 1.308359 -0.703430 0.000377 0.015161 0.040190 0.042956 -0.002872 -0.000525 0.009287 -0.046290 0.029834 -0.028295 0.003940 0.024354 2.176532 1.641750 0.018098 0.163800 1.796090 0.148283 3.091757 0.006801 10 H 2.061403 6.827182 0.579095 0.073031 1.774467 0.13840235E+02 0.15539655E+03 2.397670 2.155432 -1.416324 2.185548 0.993611 4.163328 12.352259 0.433363 1.258799 -0.713834 0.008917 -0.043838 -0.018303 0.048335 -0.009502 0.005326 0.009206 -0.037943 0.052497 -0.031096 0.007318 0.023779 2.527019 1.960913 -0.392522 0.001076 3.672707 0.239394 1.947438 0.005413 11 H 1.342677 11.162789 1.804655 0.125074 1.056063 0.77812866E+01 0.75770671E+02 1.714013 1.636905 -0.936641 2.445849 0.999138 3.337311 9.267930 0.487113 1.291299 -0.708198 -0.001269 0.030365 0.012470 0.032850 -0.001269 0.004784 0.006036 -0.023147 0.033484 -0.018156 0.002670 0.015486 1.736173 1.424990 -0.221654 0.017223 2.258417 0.109435 1.525111 0.000850 12 H -3.864601 1.974665 13.369355 0.125835 1.079543 0.79269653E+01 0.77176473E+02 1.709052 1.628295 -0.882873 2.468512 0.999424 3.287371 8.986410 0.501577 1.254268 -0.716802 -0.004851 -0.010346 -0.030265 0.032350 -0.006861 0.004542 0.002659 -0.028883 0.024382 -0.020921 0.008311 0.012610 1.731669 1.435365 0.016759 0.206985 1.607805 0.213240 2.151836 0.001558 13 H -3.585631 4.913634 13.065474 0.144359 0.905460 0.64970643E+01 0.61082211E+02 1.606781 1.535199 -0.898514 2.468453 0.999067 3.355904 9.460585 0.478922 1.360327 -0.692100 0.017780 0.008643 -0.012533 0.023408 -0.003998 -0.004525 -0.000771 -0.006147 0.008623 -0.008244 0.002810 0.005434 1.645452 1.948444 0.211612 -0.250759 1.505355 -0.115226 1.482558 0.005385 14 H -4.783666 4.066734 12.790260 0.139331 1.057074 0.79357569E+01 0.77857492E+02 1.741530 1.665734 -0.821444 2.498485 0.999038 3.383488 9.511889 0.476146 1.311155 -0.703671 -0.007542 -0.014312 -0.015963 0.022727 -0.004102 0.003028 0.003207 -0.009633 -0.000735 -0.008226 0.001150 0.007076 1.780420 1.708542 0.132885 0.296432 1.718681 0.261238 1.914037 0.001647 15 H 2.905595 4.023055 1.721518 0.061501 1.815849 0.14236430E+02 0.16182642E+03 2.460855 2.204218 -1.565869 2.110812 0.991268 4.438222 13.478988 0.421035 1.279792 -0.707156 -0.037597 -0.006925 0.009824 0.039471 0.003866 -0.005137 0.010166 -0.005681 -0.030274 -0.016755 0.004066 0.012689 2.576348 3.575590 0.420581 -0.410720 2.115927 0.026877 2.037525 0.007016 16 H 5.835973 6.512153 1.968063 0.076816 1.506910 0.11751513E+02 0.12678635E+03 2.166112 2.003105 -1.155841 2.312802 0.995542 3.880898 11.324686 0.443387 1.280397 -0.710079 0.019230 0.032858 0.013653 0.040446 0.012933 -0.004011 0.004007 0.014502 -0.042247 -0.017298 -0.004629 0.021927 2.237546 1.832705 0.354003 0.061303 2.901426 0.414141 1.978507 0.007050 17 H 4.234641 2.619416 0.394186 0.121810 1.012201 0.72188068E+01 0.70192187E+02 1.762252 1.647119 -1.278315 2.285668 0.994980 3.687226 10.827718 0.446958 1.409340 -0.680985 -0.008127 -0.027448 -0.011016 0.030672 0.002095 -0.007755 0.005955 -0.001716 -0.003519 -0.011200 0.002828 0.008372 1.820660 1.682536 0.297480 0.044431 2.295343 0.376991 1.484102 0.000290 18 H 7.145928 5.257275 0.604896 0.122090 1.060000 0.78311086E+01 0.76816329E+02 1.744808 1.658629 -1.076313 2.371784 0.997190 3.543181 10.062258 0.473990 1.317366 -0.700644 0.028675 0.012440 -0.005934 0.031816 0.009483 -0.006218 0.012441 -0.005090 -0.021265 -0.019783 0.004060 0.015723 1.775703 2.205312 0.231556 -0.304702 1.646851 -0.060195 1.474945 0.001634 19 H 2.385691 -3.225136 13.850979 0.140844 0.850779 0.61100919E+01 0.57182800E+02 1.601471 1.534265 -1.083016 2.383921 0.995533 3.561628 10.377159 0.453006 1.444722 -0.674445 0.022309 0.010242 0.005579 0.025174 0.003987 0.001273 0.001918 -0.002942 -0.028115 -0.009657 0.000437 0.009220 1.638725 2.101131 0.195304 -0.004087 1.499650 0.009766 1.315393 0.000012 20 H 1.258070 -3.333713 12.870531 0.139296 1.058851 0.81402124E+01 0.80490438E+02 1.753451 1.696745 -0.809274 2.507093 0.999269 3.410519 9.671502 0.467056 1.326260 -0.700634 -0.008716 0.003690 -0.018597 0.020867 -0.004533 0.004238 -0.000244 -0.002825 -0.005267 -0.006470 -0.000152 0.006622 1.778932 1.512605 -0.007777 0.150729 1.633067 -0.121858 2.191124 0.006411 21 H 3.885102 3.743008 4.744566 0.071928 1.561626 0.12252941E+02 0.13308350E+03 2.184270 2.017455 -1.226420 2.277554 0.995636 3.918291 11.332197 0.452714 1.245658 -0.717670 -0.023985 -0.023599 -0.025922 0.042475 0.005244 0.013697 -0.000161 -0.026964 -0.020624 -0.022661 0.004461 0.018201 2.247968 2.356631 0.386497 0.600531 1.986501 0.308912 2.400770 0.005134 22 H 5.326329 7.165262 5.924257 0.057987 2.017854 0.16213493E+02 0.19109753E+03 2.662231 2.365593 -1.748580 2.015394 0.989987 4.817633 15.080309 0.401507 1.294299 -0.702555 -0.001697 0.040534 -0.000929 0.040581 0.002779 0.011489 0.010766 -0.007928 -0.025427 -0.018592 0.001175 0.017417 2.798334 2.277359 0.070127 0.112466 4.114250 -0.131284 2.003394 0.009718 23 H 5.089362 2.608022 6.321310 0.119892 1.120782 0.84779751E+01 0.84847963E+02 1.815039 1.729288 -1.053147 2.379994 0.997165 3.612957 10.371863 0.462683 1.322738 -0.699767 -0.013925 -0.030005 0.011360 0.034974 0.010414 0.012681 -0.006340 -0.006988 -0.000772 -0.020575 0.008234 0.012341 1.840015 1.615967 0.156301 0.029962 2.390884 -0.247805 1.513195 0.001611 24 H 6.738151 6.019852 7.414997 0.125024 1.185835 0.88210906E+01 0.89462524E+02 1.911631 1.787786 -1.228610 2.309481 0.995091 3.647628 10.657738 0.444475 1.358752 -0.692747 0.020495 0.015153 0.020549 0.032741 -0.003564 0.012178 0.001824 -0.016567 0.000335 -0.017612 0.008232 0.009380 1.961917 2.097480 0.389726 0.458862 1.988126 0.255505 1.800145 0.000875 25 H 6.978262 3.807245 8.815432 0.133197 1.104506 0.85308875E+01 0.84996087E+02 1.776259 1.715561 -0.820521 2.495149 0.999142 3.409846 9.576306 0.475173 1.293747 -0.707913 -0.003214 0.014037 0.020748 0.025256 -0.006642 -0.003337 0.004927 0.000670 0.006090 -0.007883 -0.002068 0.009951 1.799279 1.614756 -0.013966 -0.067593 1.601594 0.242315 2.181487 0.003356 26 H 6.758483 2.526769 8.012726 0.135401 0.933364 0.68622063E+01 0.65886444E+02 1.681649 1.608744 -1.068575 2.384554 0.995493 3.617755 10.557506 0.451058 1.414300 -0.680372 -0.011492 -0.023637 -0.003639 0.026533 0.006068 0.002780 0.001234 0.001074 -0.028141 -0.009893 -0.001295 0.011188 1.721418 1.582398 0.239191 -0.024106 2.174294 -0.124718 1.407561 0.001218 27 H 4.122690 -0.711179 7.542570 0.074151 1.461140 0.10867468E+02 0.11588325E+03 2.172559 1.959196 -1.250279 2.267634 0.993289 4.039150 12.021617 0.433666 1.324520 -0.698592 -0.039782 -0.000028 -0.017146 0.043320 -0.001516 0.007334 0.011634 0.033569 0.042096 -0.027422 0.006169 0.021252 2.289801 3.403890 -0.118267 0.161380 1.689859 0.049091 1.775654 0.006290 28 H 6.885985 -0.235487 10.161398 0.080618 1.256537 0.92767647E+01 0.94377262E+02 1.917062 1.778435 -0.987158 2.400874 0.997898 3.642012 10.332969 0.470895 1.278530 -0.710066 0.012438 0.001025 0.040007 0.041909 0.000174 0.007668 0.001554 0.039777 0.025997 -0.024296 0.003757 0.020539 1.966020 1.642205 0.042055 0.102207 1.525141 0.156818 2.730716 0.004755 29 H 5.620061 -1.271444 5.962959 0.125112 1.151315 0.85753168E+01 0.85440654E+02 1.810253 1.713489 -0.909445 2.454408 0.999055 3.399983 9.508986 0.478793 1.283938 -0.710167 -0.009479 -0.008872 -0.029471 0.032204 -0.002145 0.000471 0.006551 0.033719 0.021805 -0.022098 0.008737 0.013362 1.840752 1.691534 0.063069 0.231684 1.532749 0.286746 2.297973 0.001734 30 H 8.525477 -0.732682 8.670658 0.118718 1.278782 0.99562934E+01 0.10316300E+03 1.949374 1.850720 -1.156295 2.328962 0.996249 3.638184 10.439057 0.458210 1.290076 -0.708015 0.032738 0.000767 0.013043 0.035249 -0.000325 0.007314 0.007341 0.027936 0.040534 -0.022345 0.003108 0.019237 1.983091 2.701521 -0.141201 0.096030 1.573854 0.052661 1.673899 0.001136 31 H 8.742708 -0.590050 5.788084 0.139282 1.127620 0.85327742E+01 0.86011935E+02 1.866963 1.762633 -1.191731 2.317226 0.996445 3.706630 10.875182 0.445013 1.365415 -0.690377 0.013651 0.019304 -0.003256 0.023866 0.002363 -0.001163 -0.000830 0.001976 0.005341 -0.003452 0.000297 0.003155 1.926366 1.754855 0.301988 -0.113493 2.385944 -0.257200 1.638300 0.005628 32 H 7.900249 -1.834009 5.335128 0.146109 0.973823 0.70866537E+01 0.67830535E+02 1.673508 1.594645 -0.816603 2.513067 0.999311 3.292423 9.250078 0.475559 1.345606 -0.696619 -0.010444 -0.014161 -0.018399 0.025458 -0.004501 0.000707 0.005433 0.008959 0.002586 -0.009511 0.003012 0.006500 1.713971 1.574290 0.084435 0.248694 1.614291 0.261480 1.953333 0.000271 33 H 4.825569 -2.857875 11.042941 0.076618 1.419351 0.10763466E+02 0.11406063E+03 2.109737 1.937869 -1.141001 2.323681 0.995710 3.866148 11.328170 0.441768 1.308363 -0.703430 -0.000376 -0.015161 -0.040190 0.042956 -0.002872 -0.000526 0.009287 -0.046291 0.029834 -0.028295 0.003941 0.024355 2.176549 1.641761 0.018098 0.163802 1.796103 0.148284 3.091783 0.006801 34 H 4.818830 -0.048471 13.754941 0.073029 1.774475 0.13840314E+02 0.15539769E+03 2.397681 2.155440 -1.416329 2.185546 0.993611 4.163340 12.352317 0.433361 1.258802 -0.713833 -0.008917 0.043838 0.018303 0.048335 -0.009502 0.005326 0.009206 -0.037943 0.052498 -0.031097 0.007318 0.023779 2.527031 1.960921 -0.392525 0.001076 3.672727 0.239396 1.947446 0.005414 35 H 5.537556 -4.384078 12.529381 0.125073 1.056058 0.77812458E+01 0.75770177E+02 1.714009 1.636902 -0.936638 2.445851 0.999138 3.337303 9.267903 0.487113 1.291301 -0.708198 0.001269 -0.030365 -0.012470 0.032850 -0.001269 0.004784 0.006036 -0.023146 0.033484 -0.018156 0.002670 0.015486 1.736169 1.424987 -0.221653 0.017223 2.258412 0.109434 1.525108 0.000852 36 H 10.744834 4.804046 0.964681 0.125833 1.079535 0.79268859E+01 0.77175462E+02 1.709040 1.628284 -0.882868 2.468515 0.999425 3.287354 8.986333 0.501580 1.254264 -0.716803 0.004851 0.010346 0.030265 0.032350 -0.006861 0.004542 0.002659 -0.028883 0.024381 -0.020920 0.008310 0.012610 1.731656 1.435356 0.016759 0.206983 1.607794 0.213238 2.151819 0.001559 37 H 10.465864 1.865077 1.268562 0.144359 0.905459 0.64970579E+01 0.61082135E+02 1.606780 1.535198 -0.898514 2.468453 0.999067 3.355902 9.460578 0.478923 1.360327 -0.692100 -0.017780 -0.008643 0.012533 0.023408 -0.003997 -0.004525 -0.000772 -0.006147 0.008623 -0.008244 0.002810 0.005434 1.645452 1.948442 0.211611 -0.250759 1.505354 -0.115226 1.482558 0.005385 38 H 11.663899 2.711977 1.543776 0.139330 1.057071 0.79357271E+01 0.77857101E+02 1.741525 1.665729 -0.821441 2.498486 0.999038 3.383479 9.511847 0.476147 1.311153 -0.703672 0.007542 0.014312 0.015963 0.022727 -0.004102 0.003029 0.003207 -0.009633 -0.000735 -0.008226 0.001150 0.007076 1.780415 1.708537 0.132884 0.296430 1.718676 0.261236 1.914031 0.001648 39 H 3.974638 2.755656 12.612518 0.061500 1.815883 0.14236758E+02 0.16183119E+03 2.460891 2.204247 -1.565893 2.110799 0.991267 4.438279 13.479234 0.421031 1.279796 -0.707155 0.037596 0.006925 -0.009823 0.039471 0.003866 -0.005135 0.010166 -0.005683 -0.030274 -0.016754 0.004064 0.012690 2.576386 3.575650 0.420591 -0.410728 2.115956 0.026878 2.037552 0.007017 40 H 1.044260 0.266558 12.365973 0.076816 1.506927 0.11751684E+02 0.12678870E+03 2.166132 2.003121 -1.155856 2.312794 0.995542 3.880925 11.324805 0.443384 1.280400 -0.710079 -0.019230 -0.032858 -0.013653 0.040445 0.012933 -0.004011 0.004007 0.014503 -0.042247 -0.017297 -0.004630 0.021927 2.237568 1.832721 0.354008 0.061303 2.901457 0.414147 1.978524 0.007051 41 H 2.645592 4.159295 13.939850 0.121809 1.012201 0.72188048E+01 0.70192159E+02 1.762252 1.647119 -1.278314 2.285669 0.994980 3.687225 10.827712 0.446958 1.409340 -0.680985 0.008127 0.027448 0.011016 0.030672 0.002095 -0.007755 0.005955 -0.001716 -0.003519 -0.011200 0.002828 0.008372 1.820660 1.682536 0.297479 0.044430 2.295343 0.376991 1.484101 0.000291 42 H -0.265695 1.521436 13.729140 0.122090 1.060002 0.78311207E+01 0.76816477E+02 1.744809 1.658630 -1.076316 2.371782 0.997190 3.543184 10.062268 0.473990 1.317366 -0.700644 -0.028675 -0.012440 0.005934 0.031816 0.009483 -0.006218 0.012441 -0.005090 -0.021265 -0.019783 0.004060 0.015723 1.775704 2.205314 0.231556 -0.304703 1.646852 -0.060195 1.474945 0.001633 43 H 4.494542 10.003847 0.483057 0.140845 0.850779 0.61100920E+01 0.57182797E+02 1.601470 1.534264 -1.083016 2.383921 0.995533 3.561627 10.377153 0.453007 1.444720 -0.674445 -0.022309 -0.010242 -0.005579 0.025173 0.003987 0.001273 0.001918 -0.002942 -0.028115 -0.009657 0.000437 0.009220 1.638724 2.101129 0.195303 -0.004087 1.499649 0.009766 1.315393 0.000012 44 H 5.622163 10.112424 1.463505 0.139297 1.058842 0.81401254E+01 0.80489331E+02 1.753439 1.696734 -0.809265 2.507097 0.999269 3.410499 9.671418 0.467058 1.326258 -0.700635 0.008716 -0.003690 0.018597 0.020867 -0.004533 0.004238 -0.000245 -0.002825 -0.005266 -0.006470 -0.000152 0.006622 1.778920 1.512596 -0.007777 0.150728 1.633056 -0.121857 2.191108 0.006411 45 H 2.995131 3.035703 9.589470 0.071928 1.561644 0.12253114E+02 0.13308591E+03 2.184290 2.017472 -1.226434 2.277546 0.995636 3.918317 11.332312 0.452711 1.245661 -0.717669 0.023985 0.023599 0.025922 0.042475 0.005244 0.013697 -0.000161 -0.026965 -0.020623 -0.022661 0.004460 0.018201 2.247989 2.356654 0.386502 0.600540 1.986519 0.308917 2.400793 0.005134 46 H 1.553904 -0.386551 8.409779 0.057987 2.017876 0.16213712E+02 0.19110079E+03 2.662250 2.365608 -1.748592 2.015387 0.989987 4.817673 15.080469 0.401506 1.294298 -0.702555 0.001697 -0.040534 0.000928 0.040580 0.002780 0.011489 0.010767 -0.007926 -0.025428 -0.018592 0.001174 0.017418 2.798355 2.277375 0.070129 0.112468 4.114283 -0.131285 2.003406 0.009719 47 H 1.790871 4.170689 8.012726 0.119892 1.120776 0.84779210E+01 0.84847261E+02 1.815032 1.729281 -1.053139 2.379998 0.997165 3.612944 10.371806 0.462684 1.322736 -0.699768 0.013925 0.030005 -0.011360 0.034975 0.010414 0.012681 -0.006339 -0.006989 -0.000772 -0.020575 0.008234 0.012341 1.840007 1.615961 0.156300 0.029962 2.390872 -0.247803 1.513189 0.001612 48 H 0.142082 0.758859 6.919039 0.125023 1.185835 0.88210849E+01 0.89462443E+02 1.911630 1.787785 -1.228610 2.309481 0.995091 3.647626 10.657727 0.444475 1.358751 -0.692748 -0.020495 -0.015153 -0.020549 0.032741 -0.003564 0.012178 0.001824 -0.016567 0.000335 -0.017612 0.008232 0.009380 1.961916 2.097480 0.389725 0.458862 1.988124 0.255505 1.800145 0.000875 49 H -0.098029 2.971466 5.518604 0.133197 1.104499 0.85308136E+01 0.84995124E+02 1.776248 1.715551 -0.820514 2.495152 0.999142 3.409830 9.576233 0.475176 1.293743 -0.707914 0.003215 -0.014037 -0.020748 0.025256 -0.006641 -0.003337 0.004927 0.000670 0.006091 -0.007883 -0.002068 0.009952 1.799268 1.614746 -0.013966 -0.067592 1.601585 0.242312 2.181472 0.003356 50 H 0.121750 4.251942 6.321310 0.135400 0.933364 0.68621996E+01 0.65886336E+02 1.681646 1.608742 -1.068570 2.384557 0.995493 3.617747 10.557465 0.451059 1.414297 -0.680373 0.011492 0.023637 0.003639 0.026533 0.006068 0.002780 0.001234 0.001074 -0.028140 -0.009892 -0.001295 0.011188 1.721414 1.582395 0.239191 -0.024106 2.174289 -0.124718 1.407559 0.001219 51 C 1.866291 7.460598 6.561835 0.034559 28.886889 0.37047354E+03 0.84663048E+04 8.409260 6.549181 -0.015496 1.979054 0.999697 28.526526 83.988368 0.617336 0.434158 -1.040972 -0.042871 -0.019449 -0.044087 0.064496 -0.008502 0.035709 -0.001459 0.047098 -0.044041 -0.034699 -0.016749 0.051448 9.460699 12.660904 -1.263639 -1.614682 5.226871 1.683123 10.494323 0.064728 52 C 0.214499 7.169527 5.018346 0.029367 27.603890 0.35189357E+03 0.79341743E+04 8.141329 6.388180 0.038564 2.000906 0.999731 28.078619 81.954744 0.624657 0.434885 -1.041159 0.045021 0.017588 0.032605 0.058303 0.016717 0.036713 -0.007267 0.007602 0.090728 -0.045212 -0.006504 0.051716 9.088993 11.645666 -1.003066 -2.313997 4.869077 1.222301 10.752237 0.062446 53 C 0.957027 7.784802 7.543000 -0.227217 33.868907 0.45778481E+03 0.10939625E+05 9.130464 7.140256 0.161935 2.015388 0.999562 30.765868 90.172637 0.613716 0.417636 -1.059798 -0.002855 -0.009192 -0.001843 0.009800 -0.000792 0.005602 0.011480 0.016292 0.148005 -0.034523 -0.016823 0.051346 10.343696 14.699800 -1.643774 -2.038461 5.848313 1.989124 10.482975 0.010739 54 C -0.755685 7.478444 5.941601 -0.216222 32.517564 0.46098340E+03 0.11051499E+05 8.909813 7.192227 0.095570 1.993975 0.999156 30.835907 90.959205 0.607152 0.420797 -1.056247 0.006527 -0.005620 0.000902 0.008660 0.008406 0.009538 0.000124 0.069262 -0.037421 -0.029464 -0.014017 0.043482 9.864358 12.537701 -1.761975 -2.922097 5.833773 2.178587 11.221602 0.011380 55 C -0.396946 7.800914 7.241412 0.163625 31.164557 0.40424936E+03 0.93506980E+04 8.991607 6.936295 -0.169483 1.972746 0.999493 25.976093 74.542635 0.593300 0.446310 -1.043895 -0.021428 0.009032 0.023379 0.032974 -0.016014 -0.030683 0.018436 0.055937 0.063263 -0.044821 -0.011455 0.056276 10.529299 14.908716 -2.806312 -3.037863 6.267645 2.382629 10.411537 0.138331 56 C -1.423763 8.178098 8.295393 -0.290702 31.395527 0.43244640E+03 0.10281957E+05 8.971642 7.048433 -0.456987 1.840549 0.996334 31.186915 93.949639 0.597969 0.430808 -1.041998 -0.019018 0.034618 -0.047602 0.061855 -0.038145 0.012992 -0.003208 0.060453 0.023917 -0.052785 0.003904 0.048881 10.489189 12.095385 -3.544911 -1.150735 10.544106 0.242129 8.828077 0.006548 57 C -2.479977 9.091132 7.733786 -0.057234 40.508211 0.48815431E+03 0.11810046E+05 10.364718 7.447546 -0.232228 1.907022 0.999360 29.189037 85.037144 0.594171 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9.390113 0.084642 131 F -0.251014 -2.166116 8.080956 -0.114993 15.590237 0.20087728E+03 0.37294856E+04 4.862278 4.302784 1.089009 2.608331 0.999094 18.415931 40.873025 0.954528 0.345620 -1.164027 -0.103902 -0.047744 -0.047270 0.123732 0.066476 0.041368 0.015649 0.081368 -0.155674 -0.066184 -0.049157 0.115341 5.198817 6.642566 1.789117 1.239240 5.263844 0.682477 3.690042 0.002214 132 F -2.108562 -0.521288 7.063383 -0.114359 15.635724 0.19769031E+03 0.36449118E+04 4.818164 4.228753 0.981014 2.579167 0.998669 18.213948 39.898591 0.979341 0.339212 -1.172939 -0.024944 -0.109948 -0.003711 0.112803 0.033617 -0.000478 -0.007887 -0.154510 -0.208280 -0.069815 -0.049475 0.119290 5.231745 4.298202 1.021273 0.094975 8.261513 -0.214670 3.135519 0.001703 133 F 5.793390 4.361580 13.778592 -0.116691 15.130515 0.19372670E+03 0.35632750E+04 4.744224 4.207139 1.011320 2.581222 0.999364 18.388877 40.585199 0.971921 0.342622 -1.166895 0.049041 0.105063 0.028429 0.119379 0.071181 0.021663 0.033423 -0.084686 -0.183523 -0.070089 -0.051952 0.122041 5.075124 5.147327 1.807094 0.562496 6.669204 0.888264 3.408841 0.002359 134 F 9.394797 12.733998 0.227338 -0.116138 15.498063 0.19516143E+03 0.35860645E+04 4.785179 4.196009 1.071712 2.608995 0.999135 18.207721 39.793303 0.985308 0.338306 -1.173938 0.111846 0.025370 -0.002381 0.114712 0.031958 -0.014726 0.002095 0.164454 -0.201089 -0.069597 -0.053184 0.122780 5.194146 8.328443 0.856512 -0.374159 4.069251 0.049736 3.184745 0.001379 135 F 7.928495 1.607157 1.610572 -0.111704 13.672612 0.18152997E+03 0.32824845E+04 4.366881 4.046549 1.048389 2.602631 0.999061 18.157315 39.630876 1.001381 0.338262 -1.171569 -0.060719 -0.059971 -0.077077 0.114996 0.066468 0.058387 0.062767 0.001106 -0.013969 -0.065902 -0.059385 0.125287 4.540798 4.611274 1.024496 1.055143 4.561658 1.010964 4.449463 0.000674 136 F 6.918822 12.143841 2.140788 -0.119012 13.413598 0.17173053E+03 0.30606633E+04 4.284790 3.900391 0.997147 2.568571 0.999381 18.192693 39.344414 1.034518 0.332200 -1.177585 -0.055806 0.038941 -0.094542 0.116485 -0.036920 0.075580 -0.045852 0.022410 0.174587 -0.069882 -0.055506 0.125389 4.493322 3.875519 -0.361314 1.339225 3.741867 -0.795385 5.862581 0.001197 137 F 8.118002 1.834139 5.862334 -0.106765 14.327796 0.19287156E+03 0.35406216E+04 4.533205 4.196339 1.003040 2.588462 0.997694 18.179020 39.972000 0.974519 0.342377 -1.168094 0.069132 0.063661 0.065550 0.114581 0.069175 0.055271 0.054883 -0.000954 -0.090866 -0.069697 -0.054017 0.123714 4.721803 5.030199 1.215622 0.888231 5.145888 0.884978 3.989321 0.000714 138 F 10.684545 1.771536 5.137892 -0.122355 13.103510 0.17005089E+03 0.30244235E+04 4.204082 3.879123 0.969202 2.555369 0.999351 18.250290 39.476203 1.037822 0.331833 -1.177469 -0.029103 0.068482 0.091209 0.117711 -0.031828 -0.033483 0.085442 -0.056530 0.137422 -0.066774 -0.058608 0.125381 4.345816 3.584789 -0.262435 -0.521181 4.251035 1.317458 5.201623 0.001554 139 F 7.131247 8.944827 6.253080 -0.114993 15.590086 0.20087501E+03 0.37294318E+04 4.862237 4.302752 1.089015 2.608333 0.999094 18.415896 40.872846 0.954534 0.345619 -1.164028 0.103902 0.047744 0.047270 0.123732 0.066476 0.041369 0.015649 0.081369 -0.155673 -0.066184 -0.049157 0.115341 5.198770 6.642499 1.789092 1.239225 5.263796 0.682468 3.690015 0.002212 140 F 8.988795 7.299999 7.270653 -0.114359 15.635737 0.19769045E+03 0.36449151E+04 4.818168 4.228755 0.981011 2.579166 0.998669 18.213953 39.898610 0.979340 0.339212 -1.172939 0.024944 0.109948 0.003711 0.112803 0.033617 -0.000478 -0.007887 -0.154510 -0.208280 -0.069815 -0.049475 0.119290 5.231750 4.298203 1.021275 0.094976 8.261525 -0.214669 3.135521 0.001704 141 F 1.086843 2.417131 0.555444 -0.116691 15.130437 0.19372553E+03 0.35632476E+04 4.744203 4.207123 1.011322 2.581223 0.999364 18.388860 40.585111 0.971924 0.342622 -1.166896 -0.049041 -0.105063 -0.028429 0.119379 0.071181 0.021663 0.033423 -0.084686 -0.183522 -0.070089 -0.051952 0.122041 5.075099 5.147300 1.807080 0.562492 6.669170 0.888257 3.408828 0.002360 142 F -2.514564 -5.955287 14.106698 -0.116138 15.498077 0.19516162E+03 0.35860690E+04 4.785182 4.196011 1.071711 2.608995 0.999135 18.207726 39.793321 0.985307 0.338306 -1.173938 -0.111846 -0.025370 0.002381 0.114712 0.031958 -0.014726 0.002095 0.164454 -0.201089 -0.069597 -0.053184 0.122780 5.194151 8.328451 0.856515 -0.374159 4.069254 0.049736 3.184747 0.001379 143 F -1.048262 5.171554 12.723464 -0.111704 13.672607 0.18152989E+03 0.32824827E+04 4.366880 4.046548 1.048389 2.602631 0.999061 18.157314 39.630871 1.001381 0.338261 -1.171569 0.060719 0.059971 0.077077 0.114996 0.066468 0.058387 0.062767 0.001106 -0.013969 -0.065902 -0.059385 0.125287 4.540797 4.611274 1.024496 1.055142 4.561658 1.010964 4.449460 0.000673 144 F -0.038589 -5.365130 12.193248 -0.119013 13.413625 0.17173097E+03 0.30606732E+04 4.284798 3.900397 0.997147 2.568570 0.999381 18.192700 39.344448 1.034517 0.332201 -1.177584 0.055806 -0.038941 0.094542 0.116485 -0.036920 0.075580 -0.045852 0.022410 0.174586 -0.069882 -0.055506 0.125389 4.493330 3.875526 -0.361314 1.339228 3.741873 -0.795387 5.862591 0.001198 145 F -1.237769 4.944572 8.471702 -0.106765 14.327784 0.19287136E+03 0.35406169E+04 4.533202 4.196337 1.003040 2.588462 0.997694 18.179017 39.971986 0.974520 0.342377 -1.168094 -0.069132 -0.063661 -0.065550 0.114581 0.069175 0.055271 0.054883 -0.000955 -0.090866 -0.069697 -0.054017 0.123714 4.721800 5.030197 1.215621 0.888231 5.145886 0.884977 3.989318 0.000717 146 F -3.804312 5.007175 9.196144 -0.122355 13.103521 0.17005108E+03 0.30244277E+04 4.204085 3.879125 0.969203 2.555369 0.999351 18.250291 39.476213 1.037822 0.331833 -1.177469 0.029104 -0.068482 -0.091209 0.117711 -0.031827 -0.033483 0.085442 -0.056530 0.137422 -0.066774 -0.058608 0.125381 4.345819 3.584792 -0.262435 -0.521181 4.251039 1.317460 5.201626 0.001554 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.628123 The total net atomic charge of the unit cell is 0.000002 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 66162 The rms potential error without charges in kcal/mol is= 3.15435 The rms potential error with partial charges in kcal/mol is= 0.54151 The RRMSE value at monopole order= 0.17167 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.54770 The RRMSE value at monopole order with cloud penetration is= 0.17363 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.43956 The RRMSE value at dipole order= 0.13935 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.44677 The RRMSE value at dipole order with cloud penetration= 0.14164 ****************************************************** 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.