218 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.780900 0.000000 0.000000 }, { 0.000000 28.233300 0.000000 }, { 0.000000 0.000000 11.383300 }] Cd 6.000516 10.821259 5.694837 0.810700 Cd 2.779682 17.412323 5.686869 0.810269 Cd 1.610856 3.296238 -0.007171 0.811380 Cd 7.170834 24.937909 -0.007171 0.811132 Cd 4.390801 14.116650 5.691081 0.653922 Cd 0.003425 0.001129 -0.007627 0.655822 H 4.553863 9.722984 2.890220 0.112578 H 2.548305 13.414488 2.936208 0.120274 H 7.322656 12.415311 2.098056 0.117107 H 1.591275 9.188527 2.188326 0.134889 H 3.097287 8.867515 1.274133 0.104932 H 1.316608 12.865350 1.224957 0.111032 H 0.592447 11.537820 2.176487 0.133135 H 8.186082 9.668776 0.905200 0.113496 H 4.233535 18.509469 2.890448 0.112694 H 6.250069 14.823894 2.945770 0.119636 H 1.461142 15.817424 2.088494 0.116367 H 7.198055 19.047314 2.184341 0.134561 H 5.688443 19.366350 1.275499 0.104707 H 7.468155 15.368797 1.221997 0.110762 H 8.196531 16.696327 2.170454 0.132437 H 0.597189 18.564806 0.894272 0.113866 H 0.164642 4.390278 2.797787 0.112437 H 6.933662 0.702162 2.745310 0.120619 H 2.930274 1.697951 3.593822 0.116978 H 5.979881 4.926146 3.496267 0.134853 H 7.486947 5.248006 4.408411 0.105066 H 5.706795 1.250171 4.463620 0.111242 H 4.981053 2.575724 3.511407 0.133300 H 3.795632 4.447592 4.781897 0.113283 H 8.613799 23.844998 2.798926 0.112332 H 1.850399 27.530008 2.742806 0.121123 H 5.850099 26.535914 3.593935 0.117013 H 2.800141 23.308848 3.494332 0.135328 H 1.293427 22.985859 4.406703 0.105064 H 3.072964 26.983976 4.464644 0.111436 H 3.798881 25.658988 3.511179 0.133107 H 4.984917 23.786555 4.780075 0.113272 H 4.226335 18.509469 8.492852 0.112533 H 6.231980 14.817965 8.446409 0.120129 H 1.458683 15.818271 9.285130 0.117094 H 7.188659 19.042796 9.192812 0.134935 H 5.682911 19.364656 10.107232 0.105099 H 7.464028 15.367103 10.158457 0.111393 H 8.187926 16.694068 9.206130 0.133213 H 0.594555 18.563959 10.476279 0.113207 H 4.547365 9.724396 8.492511 0.112482 H 2.531446 13.410253 8.437188 0.120010 H 7.319144 12.415876 9.294692 0.116345 H 1.583021 9.187680 9.196682 0.134574 H 3.092194 8.867797 10.105980 0.104697 H 1.312920 12.865350 10.161530 0.110845 H 0.584545 11.538385 9.212163 0.132621 H 8.183096 9.669341 10.487320 0.114014 H 8.626620 23.835117 8.581301 0.112176 H 1.852155 27.526338 8.626037 0.119477 H 5.848079 26.529138 7.780486 0.116610 H 2.804093 23.300095 7.869161 0.134899 H 1.295446 22.982189 6.958042 0.105372 H 3.076388 26.979177 6.910801 0.110780 H 3.803008 25.649953 7.858575 0.132965 H 4.986234 23.784014 6.581369 0.113903 H 0.153051 4.397901 8.581415 0.112147 H 6.932345 0.704139 8.624102 0.119445 H 2.931767 1.704162 7.780486 0.116481 H 5.977071 4.931228 7.871097 0.134760 H 7.485278 5.249982 6.959750 0.105005 H 5.703985 1.253276 6.910688 0.111149 H 4.977804 2.582218 7.859144 0.133258 H 3.794227 4.448721 6.583190 0.113831 H 2.865822 6.554361 -0.002618 0.116015 H 7.584063 7.596169 -0.000114 0.110413 H 4.251097 10.780321 -0.005236 0.110549 H 3.519297 12.420111 -0.003984 0.144349 H 5.913936 21.678939 -0.007399 0.116200 H 1.195783 20.637413 -0.003756 0.110702 H 4.529539 17.452414 0.005122 0.110537 H 5.261427 15.813189 0.004667 0.144423 H 7.258029 7.562289 5.686186 0.115947 H 3.195106 6.521045 5.688918 0.110539 H 8.641986 3.336047 5.688007 0.110424 H 7.910274 1.696539 5.689146 0.144397 H 1.523047 20.670446 5.680381 0.116147 H 5.585706 21.712537 5.682543 0.110809 H 0.138299 24.896689 5.688121 0.110189 H 0.869924 26.536479 5.690170 0.144401 C 4.221681 10.722443 3.135302 0.072404 C 3.200550 12.586123 3.161484 0.101414 C 7.064146 12.562689 1.061493 0.040537 C 2.155799 9.458155 1.268555 -0.315165 C 2.483151 10.996306 1.275840 0.283880 C 1.141605 11.772157 1.246130 -0.327834 C 4.570195 17.512551 3.139286 0.071780 C 5.596770 15.651977 3.170363 0.100002 C 1.718071 15.670328 1.051362 0.038999 C 6.630194 18.776274 1.267075 -0.314429 C 6.303808 17.238406 1.277548 0.282768 C 7.644037 16.461990 1.242260 -0.325603 C 8.611516 3.391666 2.550770 0.073144 C 7.587400 1.529963 2.521287 0.098479 C 2.672906 1.552549 4.630954 0.040623 C 6.545371 4.657365 4.415696 -0.315948 C 6.872547 3.119215 4.409207 0.283552 C 5.531265 2.343082 4.441422 -0.328803 C 0.168505 24.842763 2.551111 0.073148 C 1.195607 26.702773 2.519580 0.097162 C 6.107467 26.681033 4.631068 0.040503 C 2.235002 23.576499 4.414216 -0.316983 C 1.907738 25.114367 4.409094 0.282992 C 3.248845 25.891065 4.441536 -0.328469 C 4.558516 17.510010 8.247656 0.072877 C 5.579559 15.646330 8.221247 0.101525 C 1.716929 15.670893 10.321807 0.040455 C 6.624399 18.774015 10.113038 -0.315568 C 6.297222 17.236147 10.106891 0.283657 C 7.638856 16.460296 10.136715 -0.328247 C 4.210793 10.721313 8.243558 0.072548 C 3.184569 12.582170 8.212482 0.099632 C 7.062390 12.562972 10.331825 0.039040 C 2.150442 9.457873 10.114404 -0.314508 C 2.477180 10.995741 10.105183 0.282923 C 1.136863 11.772157 10.140585 -0.326039 C 0.179657 24.834011 8.827294 0.072995 C 1.201578 26.697126 8.853248 0.101765 C 6.106326 26.677928 6.743922 0.040355 C 2.237373 23.572265 6.951554 -0.316059 C 1.911075 25.109850 6.962937 0.282717 C 3.251655 25.885983 6.930039 -0.325465 C 8.602033 3.398442 8.826383 0.074110 C 7.582834 1.533633 8.851085 0.101395 C 2.673784 1.555372 6.743808 0.040556 C 6.543439 4.659906 6.953033 -0.315166 C 6.869737 3.122038 6.963051 0.282939 C 5.528981 2.346470 6.930381 -0.326252 C 1.784454 6.518222 -0.000455 0.067604 C 8.518088 7.053243 0.000228 0.058386 C 1.321262 9.069665 0.001252 0.275070 C 0.301360 11.418111 0.003073 0.288999 C 0.010625 9.913559 0.003643 -0.320889 C 3.286779 11.337082 -0.003187 -0.332519 C 6.995304 21.715360 -0.005464 0.068509 C 0.261671 21.180339 -0.004212 0.057644 C 7.459023 19.163635 -0.003643 0.275044 C 8.479364 16.815189 -0.003870 0.289613 C -0.011064 18.320024 -0.005464 -0.320656 C 5.493858 16.895936 0.003073 -0.332494 C 6.176661 7.598710 5.685389 0.068645 C 4.129218 7.063972 5.687211 0.057584 C 5.712766 5.046985 5.683682 0.276254 C 4.692250 2.698821 5.685048 0.291103 C 4.401865 4.203656 5.683226 -0.321737 C 7.677756 2.779286 5.687438 -0.332145 C 2.604415 20.634307 5.682771 0.069324 C 4.651682 21.169611 5.682885 0.056657 C 3.067871 23.186033 5.681519 0.276730 C 4.088124 25.534197 5.684592 0.290969 C 4.378684 24.029644 5.681519 -0.321990 C 1.102530 25.453449 5.687780 -0.331497 N 4.691196 11.435051 4.177671 -0.130508 N 4.056688 12.599957 4.197933 -0.127118 N 3.261402 11.409077 2.476551 -0.011169 N 5.939664 13.182692 0.667289 -0.224260 N 4.101471 16.800507 4.181883 -0.128992 N 4.738788 15.637296 4.205333 -0.126240 N 5.532406 16.827329 2.482812 -0.008858 N 2.841850 15.050325 0.655678 -0.221773 N 0.299604 2.680187 1.507718 -0.130978 N 8.444767 1.516128 1.485634 -0.125583 N 7.649657 2.705879 3.207814 -0.009969 N 1.549214 0.932546 5.027434 -0.224091 N 8.482086 25.553677 1.506807 -0.131030 N 0.338855 26.716607 1.483472 -0.124714 N 1.130804 25.527985 3.207814 -0.009651 N 7.231247 27.300754 5.027776 -0.224081 N 4.089353 16.797967 7.204718 -0.130615 N 4.723861 15.633061 7.184456 -0.126792 N 5.518444 16.823094 8.906522 -0.011640 N 2.841236 15.050608 10.716125 -0.223953 N 4.679166 11.433075 7.200506 -0.129770 N 4.042287 12.596287 7.177171 -0.126088 N 3.248933 11.407100 8.900261 -0.009142 N 5.938698 13.182975 10.727850 -0.221521 N 8.491745 25.546902 9.869435 -0.128838 N 0.346231 26.711243 9.890153 -0.128431 N 1.138883 25.520645 8.167859 -0.010979 N 7.230456 27.298495 6.350629 -0.222732 N 0.291789 2.685269 9.867500 -0.130410 N 8.439411 1.519799 9.887193 -0.127261 N 7.643159 2.710961 8.166949 -0.011396 N 1.549741 0.934522 6.350288 -0.222613 N 1.058889 5.368844 -0.001024 -0.133182 N 8.565241 5.711032 -0.001138 -0.229403 N 0.975470 7.610851 0.001138 -0.020457 N 7.807098 12.170529 0.004439 -0.013786 N 7.720870 22.864738 -0.003870 -0.132310 N 0.214517 22.522268 -0.003529 -0.229743 N 7.804464 20.622449 -0.005122 -0.021517 N 0.973714 16.063054 -0.004667 -0.013715 N 5.451183 8.748088 5.688349 -0.132721 N 4.176635 8.405900 5.690170 -0.229557 N 5.367325 6.506082 5.683682 -0.021057 N 3.416999 1.946686 5.686414 -0.015086 N 3.330156 19.484930 5.687894 -0.133633 N 4.604616 19.827400 5.687324 -0.229033 N 3.413487 21.727218 5.680267 -0.020711 N 5.363198 26.286614 5.686300 -0.014675 Cl 7.806571 10.483307 4.166174 -0.677665 Cl 2.151408 15.034232 5.680381 -0.526042 Cl 0.988378 17.762134 4.144432 -0.677407 Cl 3.408658 3.635320 1.530143 -0.677654 Cl 5.374262 24.600804 1.531965 -0.677670 Cl 0.975821 17.752534 7.217581 -0.677794 Cl 6.630721 13.198785 5.702692 -0.526030 Cl 7.790063 10.468625 7.239437 -0.677611 Cl 6.544932 27.316847 -0.019465 -0.526537 Cl 5.372594 24.588663 9.841091 -0.677948 Cl 2.242466 0.919276 -0.016620 -0.525980 Cl 3.407692 3.650001 9.839838 -0.678068 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 6.000516 10.821259 5.694837 0.810700 129.242243 0.25270594E+04 0.85966702E+05 22.210137 17.735831 0.619794 1.904147 0.996018 81.867549 224.854917 0.385720 0.466787 -1.109833 0.135060 0.036276 0.000760 0.139849 0.027990 0.000988 -0.000485 0.087718 -0.193762 -0.064604 -0.019723 0.084327 26.123737 23.816323 -2.099634 0.006280 26.442473 -0.004173 28.112415 0.000005 2 Cd 2.779682 17.412323 5.686869 0.810269 129.297117 0.25283564E+04 0.86020182E+05 22.214386 17.738922 0.621906 1.904652 0.995996 81.875819 224.875553 0.385742 0.466710 -1.109900 -0.135654 -0.035753 0.000026 0.140286 0.028305 0.001303 0.000024 0.087386 -0.193924 -0.064655 -0.019736 0.084391 26.128562 23.821730 -2.097986 -0.009733 26.454652 -0.047267 28.109302 0.000004 3 Cd 1.610856 3.296238 -0.007171 0.811380 129.218056 0.25269670E+04 0.85963673E+05 22.208754 17.736479 0.621133 1.904474 0.995992 81.861055 224.844916 0.385677 0.466838 -1.109791 0.134605 -0.035930 0.000493 0.139318 -0.027096 -0.000638 0.000285 0.088400 -0.193011 -0.064341 -0.019675 0.084016 26.118907 23.809144 2.094269 0.025080 26.436430 0.012593 28.111146 0.000005 4 Cd 7.170834 24.937909 -0.007171 0.811132 129.223295 0.25261561E+04 0.85929019E+05 22.208764 17.733553 0.619608 1.904192 0.995964 81.856632 224.822043 0.385713 0.466834 -1.109796 -0.135136 0.036766 0.000914 0.140051 -0.027507 0.001007 0.000069 0.088331 -0.190825 -0.063617 -0.020224 0.083841 26.122252 23.825945 2.094574 -0.029412 26.426467 -0.001797 28.114343 0.000004 5 Cd 4.390801 14.116650 5.691081 0.653922 157.613536 0.31071431E+04 0.11077483E+06 24.565850 19.242955 0.807113 1.927378 0.996442 85.775213 237.448038 0.384426 0.446903 -1.127341 -0.000219 -0.000149 -0.000046 0.000269 -0.032378 0.000603 0.000533 0.087437 -0.139750 -0.046616 -0.031080 0.077695 30.220515 17.485954 2.136937 -0.011195 36.528785 -0.024624 36.646807 0.000014 6 Cd 0.003425 0.001129 -0.007627 0.655822 157.456407 0.31035467E+04 0.11061770E+06 24.553894 19.234890 0.803808 1.926754 0.996419 85.730851 237.316112 0.384404 0.447046 -1.127219 -0.000047 -0.000102 -0.000442 0.000456 0.032685 0.000343 0.000021 0.087342 -0.135012 -0.045006 -0.032045 0.077051 30.203097 17.476262 -2.132336 0.005942 36.510379 0.001743 36.622648 0.000014 7 H 4.553863 9.722984 2.890220 0.112578 1.804951 0.15616941E+02 0.18084607E+03 2.427800 2.295700 -1.513332 2.143293 0.990673 4.278013 12.919395 0.417953 1.265509 -0.712390 0.024601 -0.064197 -0.006755 0.069081 -0.016593 0.008777 0.009913 -0.042651 -0.018332 -0.029752 -0.001540 0.031293 2.439318 2.087791 -0.424280 0.088840 3.147455 0.133414 2.082708 -0.000015 8 H 2.548305 13.414488 2.936208 0.120274 1.493624 0.12207601E+02 0.13463132E+03 2.218081 2.084030 -1.748088 2.037357 0.990271 4.439493 13.640945 0.416276 1.334163 -0.694125 -0.040571 0.055480 -0.003496 0.068820 -0.015693 0.013000 0.004349 -0.011622 -0.058232 -0.027954 0.001152 0.026801 2.261062 2.209587 -0.521195 0.368604 2.576565 -0.228033 1.997033 0.000008 9 H 7.322656 12.415311 2.098056 0.117107 1.562345 0.13090422E+02 0.14676745E+03 2.269411 2.144881 -1.719850 2.033853 0.992777 4.580088 14.144628 0.414520 1.317905 -0.696931 0.006762 -0.000162 0.065393 0.065742 -0.008888 -0.000255 0.011205 0.025309 0.050551 -0.026508 0.006133 0.020375 2.287628 2.035385 -0.133547 0.141082 1.828196 -0.207757 2.999303 0.000005 10 H 1.591275 9.188527 2.188326 0.134889 1.651697 0.15584292E+02 0.18081123E+03 2.314899 2.310084 -1.533976 2.135176 0.991471 4.289039 13.068044 0.411119 1.284103 -0.708079 -0.020900 -0.005640 0.031502 0.038223 0.003724 -0.000515 -0.003375 -0.011700 0.017421 -0.009852 0.001427 0.008425 2.285943 2.148436 0.185178 -0.343683 2.078640 -0.265281 2.630752 -0.000015 11 H 3.097287 8.867515 1.274133 0.104932 1.593063 0.14644481E+02 0.16603514E+03 2.183678 2.176325 -1.301108 2.209508 0.995284 4.241650 12.466191 0.445426 1.212844 -0.723668 0.029654 -0.019770 -0.000347 0.035642 -0.013470 0.002610 -0.000011 0.010665 -0.030360 -0.011367 -0.008338 0.019705 2.159482 2.394162 -0.289637 0.176753 2.209486 0.028992 1.874798 -0.000018 12 H 1.316608 12.865350 1.224957 0.111032 1.391044 0.12343437E+02 0.13666310E+03 2.120711 2.093498 -1.674590 2.045261 0.992657 4.646189 14.357675 0.415481 1.331497 -0.693677 0.001812 0.031223 -0.002498 0.031375 -0.005376 -0.000797 0.000748 -0.013742 0.002648 -0.009191 0.000784 0.008407 2.139289 1.914474 0.179453 0.118494 2.731709 -0.010557 1.771685 0.000007 13 H 0.592447 11.537820 2.176487 0.133135 1.393375 0.12359765E+02 0.13734476E+03 2.148342 2.114308 -1.693557 2.033679 0.991364 4.672542 14.623389 0.406393 1.356306 -0.688192 -0.015066 -0.007278 0.031976 0.036089 -0.005054 0.000062 0.004106 -0.000432 0.028029 -0.010175 -0.000414 0.010589 2.161006 2.290320 0.054386 -0.384919 1.784324 -0.155499 2.408375 0.000003 14 H 8.186082 9.668776 0.905200 0.113496 1.748769 0.16706032E+02 0.19793087E+03 2.404230 2.383576 -1.757326 2.005203 0.991433 4.773323 14.869720 0.405368 1.275311 -0.706761 -0.015361 -0.001045 0.027324 0.031364 0.000843 -0.000102 -0.002251 0.011258 -0.029454 -0.010345 -0.000259 0.010605 2.393194 2.401272 0.113991 -0.525109 2.287997 -0.145764 2.490313 -0.000012 15 H 4.233535 18.509469 2.890448 0.112694 1.808186 0.15657889E+02 0.18147184E+03 2.432315 2.299966 -1.521550 2.139735 0.990570 4.284343 12.951578 0.417147 1.266895 -0.712066 -0.024960 0.064021 -0.006956 0.069066 -0.016562 -0.008899 -0.010082 -0.042230 -0.018093 -0.029773 -0.001344 0.031117 2.443818 2.094598 -0.429203 -0.088094 3.148389 -0.136915 2.088468 -0.000016 16 H 6.250069 14.823894 2.945770 0.119636 1.497138 0.12239686E+02 0.13503105E+03 2.219560 2.085337 -1.743356 2.040044 0.990210 4.431954 13.606023 0.416705 1.332336 -0.694583 0.041081 -0.056004 -0.003455 0.069542 -0.015699 -0.012983 -0.004457 -0.011623 -0.057192 -0.027792 0.001172 0.026620 2.262410 2.212116 -0.523149 -0.368268 2.577318 0.227535 1.997796 0.000008 17 H 1.461142 15.817424 2.088494 0.116367 1.561393 0.13078665E+02 0.14658944E+03 2.267642 2.143244 -1.715561 2.035730 0.992593 4.580064 14.138146 0.414912 1.317076 -0.697103 -0.006709 0.000656 0.066170 0.066513 -0.008922 -0.000135 -0.011030 0.025744 0.050320 -0.026639 0.006554 0.020085 2.285942 2.034276 -0.134030 -0.140583 1.827643 0.207634 2.995906 0.000005 18 H 7.198055 19.047314 2.184341 0.134561 1.656057 0.15637571E+02 0.18160745E+03 2.319929 2.314741 -1.541526 2.131761 0.991280 4.297828 13.106717 0.410464 1.284892 -0.707880 0.020690 0.005658 0.031847 0.038397 0.003796 0.000593 0.003472 -0.011823 0.017370 -0.009932 0.001371 0.008561 2.291187 2.156209 0.188032 0.347499 2.084201 0.266395 2.633152 -0.000015 19 H 5.688443 19.366350 1.275499 0.104707 1.593470 0.14650209E+02 0.16612307E+03 2.184363 2.176987 -1.297916 2.210450 0.995258 4.243695 12.474718 0.445267 1.213107 -0.723600 -0.029634 0.019875 -0.000220 0.035682 -0.013579 -0.002531 0.000146 0.010777 -0.030436 -0.011273 -0.008567 0.019840 2.160223 2.394519 -0.289483 -0.178419 2.209851 -0.028189 1.876301 -0.000018 20 H 7.468155 15.368797 1.221997 0.110762 1.391041 0.12343414E+02 0.13666574E+03 2.120848 2.093592 -1.674492 2.045257 0.992505 4.648168 14.364960 0.415433 1.331620 -0.693646 -0.001610 -0.031312 -0.002992 0.031496 -0.005305 0.000749 -0.000685 -0.013773 0.001962 -0.009045 0.000577 0.008468 2.139506 1.913618 0.179590 -0.118306 2.732511 0.009946 1.772391 0.000006 21 H 8.196531 16.696327 2.170454 0.132437 1.394172 0.12363729E+02 0.13739622E+03 2.149055 2.114556 -1.693179 2.033694 0.991495 4.673457 14.625392 0.406407 1.356189 -0.688225 0.015062 0.007599 0.032420 0.036547 -0.005024 0.000383 -0.004117 -0.000389 0.027624 -0.009997 -0.000570 0.010567 2.162208 2.296270 0.054807 0.385889 1.784769 0.155914 2.405584 0.000003 22 H 0.597189 18.564806 0.894272 0.113866 1.744091 0.16650326E+02 0.19712386E+03 2.400676 2.380167 -1.754790 2.006133 0.991603 4.770533 14.859833 0.405477 1.275920 -0.706613 0.014979 0.000867 0.027179 0.031045 0.000670 0.000120 0.002301 0.011281 -0.029346 -0.010334 -0.000240 0.010575 2.389797 2.400285 0.114083 0.523374 2.285834 0.144525 2.483272 -0.000013 23 H 0.164642 4.390278 2.797787 0.112437 1.808515 0.15659487E+02 0.18147097E+03 2.431415 2.299143 -1.519502 2.140558 0.990653 4.282970 12.941140 0.417533 1.265860 -0.712306 0.024776 0.064178 0.006713 0.069121 0.016600 -0.008830 0.009914 -0.042347 -0.017964 -0.029734 -0.001380 0.031114 2.442871 2.092682 0.426156 -0.088036 3.149376 0.136110 2.086554 -0.000016 24 H 6.933662 0.702162 2.745310 0.120619 1.493634 0.12206587E+02 0.13460343E+03 2.217932 2.083914 -1.747182 2.038652 0.990183 4.430358 13.607436 0.416340 1.334125 -0.694202 -0.040440 -0.055583 0.002987 0.068803 0.015931 -0.013011 0.004290 -0.011480 -0.058038 -0.027946 0.000958 0.026988 2.260749 2.211050 0.522182 -0.368057 2.575815 -0.227570 1.995383 0.000008 25 H 2.930274 1.697951 3.593822 0.116978 1.563151 0.13101219E+02 0.14692704E+03 2.270845 2.146300 -1.724622 2.031998 0.992813 4.581143 14.152338 0.414205 1.318562 -0.696805 0.006851 0.000422 -0.065331 0.065691 0.008839 0.000249 0.011508 0.025205 0.050663 -0.026594 0.006025 0.020569 2.288976 2.036145 0.133197 -0.140027 1.829364 -0.205949 3.001420 0.000005 26 H 5.979881 4.926146 3.496267 0.134853 1.652302 0.15591795E+02 0.18093425E+03 2.316163 2.311200 -1.540981 2.132597 0.991488 4.291130 13.079065 0.410839 1.284725 -0.707938 -0.021020 0.005428 -0.031722 0.038440 -0.003821 0.000456 -0.003603 -0.011623 0.017247 -0.009853 0.001249 0.008605 2.287297 2.150649 -0.185137 0.344923 2.079113 -0.264941 2.632128 -0.000015 27 H 7.486947 5.248006 4.408411 0.105066 1.592855 0.14642769E+02 0.16602104E+03 2.183917 2.176527 -1.296737 2.211022 0.995325 4.242954 12.472715 0.445277 1.213210 -0.723569 0.029604 0.020024 0.000263 0.035741 0.013402 -0.002508 -0.000206 0.010685 -0.030522 -0.011168 -0.008508 0.019676 2.159791 2.394186 0.289230 -0.178295 2.209625 0.028270 1.875561 -0.000018 28 H 5.706795 1.250171 4.463620 0.111242 1.390268 0.12334388E+02 0.13654673E+03 2.120317 2.093031 -1.676778 2.044334 0.992609 4.647358 14.363479 0.415410 1.331880 -0.693582 0.001822 -0.031103 0.002436 0.031251 0.005435 0.000918 0.000578 -0.013728 0.002383 -0.009198 0.000746 0.008452 2.138905 1.913171 -0.179714 -0.117619 2.732698 -0.011556 1.770845 0.000006 29 H 4.981053 2.575724 3.511407 0.133300 1.392996 0.12353716E+02 0.13725723E+03 2.147866 2.113747 -1.692694 2.034224 0.991347 4.669357 14.611113 0.406470 1.356249 -0.688217 -0.015131 0.007190 -0.031681 0.035838 0.004878 0.000232 0.004010 -0.000408 0.028428 -0.009987 -0.000708 0.010695 2.160610 2.291251 -0.054305 0.385270 1.783676 -0.154781 2.406904 0.000003 30 H 3.795632 4.447592 4.781897 0.113283 1.748492 0.16699616E+02 0.19782969E+03 2.403461 2.382661 -1.751301 2.007057 0.991375 4.774694 14.871531 0.405576 1.274821 -0.706851 -0.015675 0.000851 -0.027451 0.031623 -0.000845 -0.000093 -0.002230 0.010941 -0.029446 -0.010328 -0.000115 0.010443 2.392551 2.401667 -0.113386 0.525508 2.286152 -0.145079 2.489833 -0.000012 31 H 8.613799 23.844998 2.798926 0.112332 1.811168 0.15689965E+02 0.18192579E+03 2.434406 2.301864 -1.522622 2.139110 0.990569 4.287087 12.960273 0.417124 1.266393 -0.712179 -0.024706 -0.064133 0.006654 0.069048 0.016687 0.008713 -0.009940 -0.042333 -0.017995 -0.029697 -0.001483 0.031181 2.445781 2.097099 0.428337 0.086984 3.151128 -0.138293 2.089115 -0.000016 32 H 1.850399 27.530008 2.742806 0.121123 1.491984 0.12191999E+02 0.13440903E+03 2.216841 2.083099 -1.748946 2.038285 0.990198 4.427596 13.599454 0.416271 1.334676 -0.694096 0.040486 0.055217 0.002920 0.068531 0.015912 0.013036 -0.004233 -0.011552 -0.057610 -0.027862 0.000941 0.026922 2.259508 2.211004 0.521857 0.367512 2.572978 0.226031 1.994543 0.000008 33 H 5.850099 26.535914 3.593935 0.117013 1.563892 0.13108941E+02 0.14704099E+03 2.271960 2.147247 -1.723934 2.032341 0.992826 4.581983 14.158038 0.414007 1.318948 -0.696727 -0.006833 -0.000488 -0.065319 0.065678 0.008892 -0.000253 -0.011563 0.025115 0.050610 -0.026602 0.006008 0.020594 2.290143 2.037008 0.133268 0.140321 1.830304 0.206144 3.003119 0.000005 34 H 2.800141 23.308848 3.494332 0.135328 1.649841 0.15564029E+02 0.18053600E+03 2.314193 2.309442 -1.539958 2.133316 0.991490 4.287246 13.065519 0.410905 1.285060 -0.707874 0.020785 -0.005192 -0.031658 0.038226 -0.003894 -0.000550 0.003638 -0.011586 0.016961 -0.009826 0.001197 0.008629 2.285263 2.148621 -0.184370 -0.344209 2.077003 0.263764 2.630165 -0.000015 35 H 1.293427 22.985859 4.406703 0.105064 1.591675 0.14630215E+02 0.16585593E+03 2.183540 2.176173 -1.298473 2.210617 0.995348 4.242824 12.474622 0.445101 1.213857 -0.723417 -0.029665 -0.019988 0.000276 0.035771 0.013487 0.002440 0.000304 0.010656 -0.030748 -0.011124 -0.008661 0.019785 2.159440 2.393609 0.288907 0.178442 2.209565 -0.028189 1.875145 -0.000018 36 H 3.072964 26.983976 4.464644 0.111436 1.389075 0.12320662E+02 0.13636179E+03 2.119403 2.092111 -1.675373 2.044881 0.992671 4.646222 14.359947 0.415413 1.332192 -0.693516 -0.001871 0.030914 0.002715 0.031089 0.005448 -0.000844 -0.000592 -0.013922 0.002137 -0.009232 0.000660 0.008572 2.138045 1.911869 -0.179814 0.117419 2.731678 0.012263 1.770588 0.000006 37 H 3.798881 25.658988 3.511179 0.133107 1.390120 0.12319858E+02 0.13676817E+03 2.143932 2.110114 -1.782679 2.005518 0.991986 4.661740 14.574654 0.407089 1.355306 -0.688432 0.015367 -0.007337 -0.031813 0.036084 0.004916 -0.000127 -0.004078 -0.000555 0.028180 -0.010017 -0.000631 0.010649 2.156595 2.286818 -0.053986 -0.383386 1.780724 0.153717 2.402242 0.000003 38 H 4.984917 23.786555 4.780075 0.113272 1.746673 0.16676857E+02 0.19750661E+03 2.402440 2.381554 -1.755161 2.005822 0.991369 4.774352 14.871867 0.405509 1.275375 -0.706724 0.015821 -0.000887 -0.027498 0.031737 -0.000824 0.000223 0.002140 0.010639 -0.029451 -0.010288 -0.000003 0.010292 2.391642 2.400794 -0.112928 -0.525422 2.285381 0.144716 2.488751 -0.000013 39 H 4.226335 18.509469 8.492852 0.112533 1.802916 0.15594697E+02 0.18050492E+03 2.425074 2.293392 -1.508347 2.145416 0.990726 4.273908 12.899526 0.418392 1.264768 -0.712570 -0.024696 0.064240 0.006767 0.069155 -0.016536 0.008851 0.009768 -0.042636 -0.018352 -0.029727 -0.001475 0.031203 2.436225 2.086094 -0.422793 0.088348 3.141887 0.134804 2.080694 -0.000016 40 H 6.231980 14.817965 8.446409 0.120129 1.493851 0.12209969E+02 0.13465915E+03 2.218000 2.083992 -1.748436 2.037258 0.990264 4.439586 13.639724 0.416367 1.333855 -0.694190 0.040596 -0.055599 0.003498 0.068932 -0.015683 0.013038 0.004386 -0.011608 -0.058271 -0.028003 0.001208 0.026795 2.260903 2.209428 -0.521191 0.368417 2.576473 -0.227929 1.996809 0.000008 41 H 1.458683 15.818271 9.285130 0.117094 1.563507 0.13104076E+02 0.14696898E+03 2.271159 2.146474 -1.720922 2.033443 0.992702 4.582817 14.158580 0.414201 1.318487 -0.696806 -0.006778 0.000188 -0.065372 0.065723 -0.008847 -0.000252 0.011199 0.025197 0.050669 -0.026456 0.006054 0.020402 2.289384 2.036768 -0.133556 0.140782 1.829399 -0.207950 3.001984 0.000005 42 H 7.188659 19.042796 9.192812 0.134935 1.650520 0.15570589E+02 0.18061066E+03 2.313799 2.309083 -1.533255 2.135591 0.991547 4.287044 13.060021 0.411209 1.284119 -0.708084 0.020895 0.005592 -0.031609 0.038301 0.003723 -0.000525 -0.003432 -0.011513 0.017482 -0.009784 0.001325 0.008459 2.284790 2.147183 0.184633 -0.343421 2.077243 -0.264132 2.629944 -0.000015 43 H 5.682911 19.364656 10.107232 0.105099 1.593217 0.14648371E+02 0.16611041E+03 2.184826 2.177415 -1.300181 2.209855 0.995256 4.243813 12.478656 0.445015 1.213736 -0.723448 -0.029564 0.019821 0.000347 0.035595 -0.013456 0.002586 -0.000074 0.010810 -0.030397 -0.011311 -0.008416 0.019727 2.160629 2.395241 -0.289307 0.176978 2.211105 0.029469 1.875543 -0.000018 44 H 7.464028 15.367103 10.158457 0.111393 1.390380 0.12336427E+02 0.13657324E+03 2.120452 2.093240 -1.676138 2.044693 0.992670 4.645561 14.357547 0.415384 1.331926 -0.693584 -0.001832 -0.031077 0.002366 0.031221 -0.005417 -0.000795 0.000623 -0.013889 0.002727 -0.009291 0.000843 0.008448 2.139003 1.913893 0.179253 0.118215 2.731853 -0.010960 1.771265 0.000007 45 H 8.187926 16.694068 9.206130 0.133213 1.391526 0.12339035E+02 0.13704276E+03 2.145793 2.112070 -1.786264 2.003858 0.992038 4.665707 14.593271 0.406785 1.355709 -0.688338 0.015126 0.007315 -0.031954 0.036103 -0.005100 0.000027 0.004135 -0.000401 0.028197 -0.010246 -0.000416 0.010661 2.158278 2.287201 0.054080 -0.383735 1.782471 -0.154768 2.405161 0.000003 46 H 0.594555 18.563959 10.476279 0.113207 1.749380 0.16712864E+02 0.19803341E+03 2.404717 2.383980 -1.755386 2.005648 0.991373 4.775830 14.878674 0.405352 1.275222 -0.706768 0.015582 0.000917 -0.027437 0.031566 0.000832 -0.000012 -0.002199 0.011218 -0.029305 -0.010276 -0.000280 0.010556 2.393682 2.402010 0.113379 -0.525511 2.288215 -0.145237 2.490820 -0.000013 47 H 4.547365 9.724396 8.492511 0.112482 1.808954 0.15665321E+02 0.18156739E+03 2.432424 2.300088 -1.520439 2.140165 0.990617 4.283900 12.947746 0.417279 1.266429 -0.712179 0.024996 -0.064159 0.006953 0.069206 -0.016535 -0.008931 -0.010005 -0.042207 -0.017773 -0.029773 -0.001243 0.031015 2.443668 2.094993 -0.428434 -0.087759 3.147312 -0.138607 2.088698 -0.000015 48 H 2.531446 13.410253 8.437188 0.120010 1.494798 0.12216974E+02 0.13472888E+03 2.218106 2.084088 -1.745252 2.039629 0.990209 4.428920 13.597722 0.416591 1.333213 -0.694412 -0.040912 0.055911 0.003416 0.069365 -0.015637 -0.013036 -0.004422 -0.011442 -0.057167 -0.027785 0.001241 0.026544 2.260837 2.210317 -0.522399 -0.367861 2.575642 0.227401 1.996551 0.000008 49 H 7.319144 12.415876 9.294692 0.116345 1.561287 0.13077385E+02 0.14656456E+03 2.267096 2.142799 -1.715142 2.035824 0.992612 4.579182 14.132726 0.415073 1.316659 -0.697192 0.006700 -0.000639 -0.066137 0.066479 -0.008900 -0.000094 -0.011019 0.025708 0.050266 -0.026595 0.006521 0.020074 2.285340 2.033709 -0.133893 -0.140182 1.827264 0.207383 2.995048 0.000005 50 H 1.583021 9.187680 9.196682 0.134574 1.654443 0.15616938E+02 0.18129771E+03 2.317963 2.312860 -1.538009 2.133296 0.991339 4.294775 13.092453 0.410748 1.284500 -0.707974 -0.020857 -0.005723 -0.031946 0.038579 0.003727 0.000479 0.003475 -0.011690 0.017401 -0.009850 0.001344 0.008506 2.289193 2.154074 0.187385 0.347089 2.082048 0.265251 2.631458 -0.000014 51 H 3.092194 8.867797 10.105980 0.104697 1.593069 0.14646846E+02 0.16608988E+03 2.184754 2.177345 -1.295514 2.211437 0.995256 4.244799 12.481704 0.445006 1.213784 -0.723436 0.029623 -0.019970 0.000295 0.035727 -0.013558 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0.121134 -0.000592 0.257537 0.162807 -0.000125 0.001358 -0.042067 0.134622 -0.186601 0.044869 0.141732 9.487976 8.065615 -0.360593 0.001512 15.194815 -0.011777 5.203499 -0.000013 205 N 3.413487 21.727218 5.680267 -0.020711 36.151950 0.37603675E+03 0.83803530E+04 9.247441 6.230319 -0.008616 2.071409 0.997826 24.218596 64.085686 0.709990 0.387099 -1.102601 0.000422 0.007813 0.000611 0.007848 -0.009179 0.001757 -0.000349 -0.040848 -0.136207 -0.045467 0.000368 0.045099 12.275577 8.079293 -2.997371 0.000776 24.137854 -0.002992 4.609584 -0.000005 206 N 5.363198 26.286614 5.686300 -0.014675 33.218463 0.37444069E+03 0.83643691E+04 8.796294 6.265307 -0.054669 2.058764 0.997671 24.325389 65.165107 0.697466 0.393127 -1.094613 0.004467 -0.014911 0.000656 0.015580 0.042792 -0.001198 0.000465 0.053950 0.032130 -0.055954 0.010705 0.045249 11.131130 17.454884 7.070643 0.000962 8.531113 -0.001716 7.407393 0.000000 207 Cl 7.806571 10.483307 4.166174 -0.677665 185.865621 0.57498961E+04 0.24078232E+06 22.334066 20.679817 1.120477 1.962976 0.999928 82.768203 254.102178 0.524417 0.278910 -1.259455 0.094963 0.114458 0.189841 0.241160 0.014598 -0.050457 -0.043680 0.084384 0.139690 -0.080575 -0.016316 0.096891 23.366972 25.378886 -0.146279 -9.882494 16.011328 -1.364116 28.710702 -0.000031 208 Cl 2.151408 15.034232 5.680381 -0.526042 151.956599 0.46733833E+04 0.18582270E+06 19.297585 18.594534 0.995104 1.980346 0.998922 75.443380 225.709473 0.555224 0.277441 -1.261090 -0.145399 0.056441 0.000239 0.155970 -0.084046 -0.000057 -0.000207 0.069910 -0.312067 -0.104023 -0.039014 0.143037 19.727580 20.173630 0.256068 0.039007 21.483093 0.015222 17.526017 0.000044 209 Cl 0.988378 17.762134 4.144432 -0.677407 185.969973 0.57502464E+04 0.24079114E+06 22.343176 20.679721 1.122735 1.963857 0.999919 82.738481 253.975083 0.524467 0.278891 -1.259526 -0.096317 -0.113707 0.189541 0.241106 0.014343 0.049637 0.042758 0.084415 0.141597 -0.080222 -0.015776 0.095998 23.387466 25.328934 -0.151524 9.930804 16.043882 1.354328 28.789582 -0.000033 210 Cl 3.408658 3.635320 1.530143 -0.677654 185.928954 0.57484033E+04 0.24069855E+06 22.338997 20.675839 1.122763 1.963672 0.999931 82.751013 254.018782 0.524529 0.278875 -1.259523 0.095479 -0.113848 -0.189515 0.240819 -0.014209 0.049269 -0.042980 0.084467 0.142214 -0.080453 -0.015372 0.095825 23.382385 25.362992 0.152163 9.908767 16.006455 -1.365392 28.777709 -0.000031 211 Cl 5.374262 24.600804 1.531965 -0.677670 185.927232 0.57468725E+04 0.24061660E+06 22.338345 20.672590 1.122588 1.963699 0.999933 82.745316 253.985550 0.524593 0.278862 -1.259548 -0.095431 0.113736 -0.189087 0.240409 -0.014184 -0.049421 0.042816 0.085187 0.142237 -0.080679 -0.015294 0.095973 23.384943 25.368012 0.150381 -9.911778 15.993312 1.368308 28.793506 -0.000033 212 Cl 0.975821 17.752534 7.217581 -0.677794 185.870463 0.57499744E+04 0.24078955E+06 22.335065 20.680366 1.121595 1.963194 0.999934 82.777419 254.143363 0.524388 0.278921 -1.259426 -0.095130 -0.114422 -0.189390 0.240854 0.014425 -0.050462 -0.043213 0.085226 0.139690 -0.080664 -0.016093 0.096757 23.367154 25.363597 -0.160066 -9.881440 16.004578 -1.356077 28.733288 -0.000033 213 Cl 6.630721 13.198785 5.702692 -0.526030 151.950067 0.46739687E+04 0.18585146E+06 19.296870 18.595783 0.995535 1.980453 0.998922 75.447295 225.723170 0.555203 0.277443 -1.261090 0.145774 -0.056522 -0.000304 0.156348 -0.084343 -0.000403 -0.000055 0.069970 -0.312169 -0.104058 -0.039282 0.143339 19.725075 20.175352 0.258247 0.034461 21.476851 0.025601 17.523021 0.000043 214 Cl 7.790063 10.468625 7.239437 -0.677611 185.852537 0.57462658E+04 0.24058180E+06 22.332245 20.671040 1.123930 1.964091 0.999923 82.738563 253.949332 0.524637 0.278850 -1.259578 0.096329 0.113663 -0.189251 0.240862 0.014125 0.049627 0.042515 0.084709 0.141726 -0.080229 -0.015653 0.095883 23.374289 25.296587 -0.168190 9.920917 16.034560 1.340639 28.791720 -0.000031 215 Cl 6.544932 27.316847 -0.019465 -0.526537 152.032190 0.46769101E+04 0.18599907E+06 19.304464 18.602133 1.037367 1.989736 0.998832 75.460173 225.785860 0.555081 0.277458 -1.261063 -0.145333 -0.056450 -0.000940 0.155914 0.083746 -0.000488 -0.000515 0.070125 -0.310540 -0.103516 -0.039032 0.142548 19.734003 20.175310 -0.255067 0.033949 21.492045 -0.052163 17.534653 0.000043 216 Cl 5.372594 24.588663 9.841091 -0.677948 185.932007 0.57539950E+04 0.24099806E+06 22.340326 20.687957 1.117831 1.962283 0.999926 82.785227 254.181700 0.524282 0.278931 -1.259425 -0.096010 0.114728 0.189462 0.241405 -0.014542 0.049937 -0.042777 0.084502 0.139213 -0.080000 -0.015994 0.095993 23.370277 25.339499 0.159497 9.902670 16.044328 -1.342357 28.727003 -0.000034 217 Cl 2.242466 0.919276 -0.016620 -0.525980 151.906477 0.46719562E+04 0.18575091E+06 19.292008 18.590718 1.044004 1.991460 0.998872 75.443049 225.695895 0.555327 0.277412 -1.261129 0.146355 0.057120 -0.000779 0.157108 0.083325 0.000569 0.000524 0.070084 -0.311288 -0.103765 -0.038512 0.142277 19.718972 20.176509 -0.258466 -0.023302 21.464495 0.046916 17.515910 0.000043 218 Cl 3.407692 3.650001 9.839838 -0.678068 185.873737 0.57529358E+04 0.24094099E+06 22.334796 20.685329 1.121601 1.963179 0.999926 82.784831 254.168226 0.524346 0.278912 -1.259456 0.096186 -0.114136 0.189284 0.241054 -0.014599 -0.049743 0.042573 0.084236 0.138671 -0.079687 -0.015958 0.095645 23.361637 25.312736 0.174009 -9.896033 16.046467 1.330483 28.725708 -0.000032 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000433 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= 3756 The rms potential error without charges in kcal/mol is= 16.56160 The rms potential error with partial charges in kcal/mol is= 1.58924 The RRMSE value at monopole order= 0.09596 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.56879 The RRMSE value at monopole order with cloud penetration is= 0.09472 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.65364 The RRMSE value at dipole order= 0.03947 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.61180 The RRMSE value at dipole order with cloud penetration= 0.03694 ****************************************************** 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.