344 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.155000 0.000000 0.000000 }, { 0.000000 16.893000 0.000000 }, { 0.000000 -7.227063 19.198796 }] Cd 1.326002 7.232586 14.293120 1.023830 Cd 0.240871 7.144174 17.931867 0.942218 Cd 9.403502 -1.180180 14.505074 1.023830 Cd 8.318371 -1.091769 10.866327 0.942218 Cd 14.828998 2.433351 4.905676 1.023830 Cd 15.914129 2.521763 1.266929 0.942218 Cd 6.751498 10.846117 4.693722 1.023830 Cd 7.836629 10.757706 8.332469 0.942218 H 2.466869 8.168229 16.629997 0.402077 H 2.639727 6.609014 16.643436 0.410839 H 0.743130 9.439973 12.196995 0.087892 H 15.575036 9.975988 10.423026 0.123763 H 14.539500 6.232293 10.113926 0.121505 H 15.755972 5.746975 11.914773 0.096683 H 13.334337 11.496335 9.664674 0.178720 H 12.972465 10.381608 10.705249 0.174167 H 11.877156 10.921530 9.724190 0.168534 H 14.415107 6.481428 6.256888 0.188305 H 14.361795 5.918901 7.719836 0.160921 H 15.592806 6.769995 7.249465 0.166070 H 11.445818 11.221343 7.675679 0.120383 H 11.138873 10.283689 6.450795 0.125694 H 11.770533 10.005448 3.931913 0.179826 H 12.069401 11.130546 2.881739 0.171600 H 10.888470 11.299913 3.899275 0.177803 H 14.843214 -1.938383 5.746200 0.168651 H 16.001528 13.956008 5.396782 0.173148 H 15.524955 14.114586 6.882768 0.177501 H 13.860990 11.311469 2.046592 0.130112 H 14.848061 12.015575 0.099834 0.103776 H 15.075846 15.575174 1.553183 0.079802 H 14.591196 14.905955 3.703448 0.139606 H 5.192217 -5.789188 15.998357 0.111719 H 6.539544 -4.088312 15.263043 0.098874 H 5.331150 12.162929 11.542316 0.103541 H 3.749576 10.725349 12.287229 0.115299 H 14.860985 3.947374 13.343163 0.093760 H 13.442576 2.247021 12.690404 0.125443 H 12.442581 1.753434 16.568561 0.114164 H 13.935303 3.394870 17.171403 0.102627 H 10.544369 -2.115824 12.168197 0.402077 H 10.717227 -0.556609 12.154758 0.410839 H 8.820630 -3.387567 16.601199 0.087893 H 7.497536 -3.923582 18.375168 0.123763 H 6.462000 -0.179888 18.684268 0.121505 H 7.678472 0.305431 16.883421 0.096683 H 5.256837 -5.443930 19.133520 0.178720 H 4.894965 -4.329202 18.092945 0.174167 H 3.799656 -4.869125 19.074004 0.168534 H 6.337607 6.798040 3.342510 0.188305 H 6.284295 7.360567 1.879562 0.160920 H 7.515306 6.509474 2.349933 0.166070 H 3.368318 2.058125 1.923719 0.120383 H 3.061373 2.995779 3.148603 0.125694 H 3.693033 3.274020 5.667485 0.179826 H 3.991901 2.148922 6.717659 0.171600 H 2.810970 1.979556 5.700123 0.177803 H 6.765714 15.217852 3.853198 0.168651 H 7.924028 -0.676539 4.202616 0.173149 H 7.447455 -0.835117 2.716630 0.177501 H 5.783490 1.968000 7.552806 0.130112 H 6.770561 1.263894 9.499564 0.103776 H 6.998346 -2.295706 8.046215 0.079802 H 6.513696 -1.626487 5.895950 0.139606 H 13.269717 11.841594 12.799837 0.111719 H 14.617044 10.140717 13.535151 0.098874 H 13.408650 -6.110524 17.255878 0.103541 H 11.827076 -4.672943 16.510965 0.115299 H 6.783485 2.105031 15.455031 0.093760 H 5.365076 3.805385 16.107790 0.125443 H 4.365081 4.298972 12.229633 0.114164 H 5.857803 2.657536 11.626791 0.102627 H 13.688132 1.497708 2.568799 0.402077 H 13.515273 3.056923 2.555360 0.410839 H 15.411870 0.225964 7.001801 0.087893 H 0.579965 -0.310051 8.775770 0.123764 H 1.615500 3.433644 9.084870 0.121505 H 0.399029 3.918962 7.284023 0.096683 H 2.820663 -1.830398 9.534122 0.178720 H 3.182535 -0.715671 8.493547 0.174167 H 4.277844 -1.255593 9.474606 0.168534 H 1.739894 3.184509 12.941908 0.188305 H 1.793205 3.747036 11.478960 0.160921 H 0.562194 2.895942 11.949331 0.166070 H 4.709183 -1.555406 11.523117 0.120383 H 5.016128 -0.617752 12.748001 0.125694 H 4.384467 -0.339511 15.266883 0.179826 H 4.085600 -1.464609 16.317057 0.171600 H 5.266530 -1.633976 15.299521 0.177803 H 1.311786 11.604320 13.452596 0.168651 H 0.153473 -4.290071 13.802014 0.173149 H 0.630045 -4.448649 12.316028 0.177502 H 2.294010 -1.645532 17.152204 0.130112 H 1.306940 -2.349638 19.098962 0.103776 H 1.079154 -5.909237 17.645613 0.079802 H 1.563804 -5.240018 15.495348 0.139606 H 10.962783 15.455125 3.200439 0.111719 H 9.615456 13.754249 3.935753 0.098874 H 10.823850 -2.496992 7.656480 0.103541 H 12.405425 -1.059412 6.911567 0.115300 H 1.294016 5.718563 5.855633 0.093760 H 2.712425 7.418916 6.508392 0.125443 H 3.712419 7.912503 2.630235 0.114164 H 2.219697 6.271067 2.027393 0.102626 H 5.610632 11.781761 7.030599 0.402077 H 5.437773 10.222546 7.044038 0.410839 H 7.334370 13.053504 2.597597 0.087893 H 8.657465 13.589519 0.823628 0.123764 H 9.693000 9.845825 0.514528 0.121505 H 8.476529 9.360506 2.315375 0.096683 H 10.898163 15.109867 0.065276 0.178720 H 11.260035 13.995139 1.105851 0.174167 H 12.355344 14.535062 0.124792 0.168533 H 9.817394 2.867897 15.856286 0.188305 H 9.870705 2.305370 17.319234 0.160921 H 8.639694 3.156463 16.848863 0.166070 H 12.786683 7.607812 17.275077 0.120383 H 13.093628 6.670158 16.050193 0.125694 H 12.461967 6.391917 13.531311 0.179826 H 12.163100 7.517015 12.481137 0.171600 H 13.344030 7.686381 13.498673 0.177803 H 9.389286 -5.551915 15.345598 0.168651 H 8.230973 10.342476 14.996180 0.173149 H 8.707545 10.501054 16.482166 0.177502 H 10.371510 7.697937 11.645990 0.130112 H 9.384440 8.402043 9.699232 0.103776 H 9.156654 11.961643 11.152581 0.079802 H 9.641304 11.292424 13.302846 0.139606 H 2.885283 -2.175657 6.398959 0.111719 H 1.537956 -0.474780 5.663645 0.098874 H 2.746350 15.776461 1.942918 0.103541 H 4.327925 14.338880 2.687831 0.115300 H 9.371516 7.560906 3.743765 0.093760 H 10.789925 5.860552 3.091006 0.125443 H 11.789919 5.366965 6.969163 0.114164 H 10.297197 7.008401 7.572005 0.102626 C 0.252018 8.764463 11.788061 0.113933 C 15.594422 9.090504 10.711008 -0.204213 C 14.835137 8.193056 10.065929 0.193271 C 14.986994 6.922781 10.545899 -0.188292 C 15.743048 6.623272 11.601832 0.068631 C 14.012847 8.541998 8.950479 -0.214515 C 13.182480 9.656367 8.821847 0.161784 C 12.810915 10.708741 9.818264 -0.531604 C 13.914302 7.978113 7.652640 0.218961 C 14.642892 6.657002 7.172670 -0.530382 C 11.848077 10.688260 6.969163 -0.048616 C 12.713985 11.615662 4.761301 0.173691 C 11.775380 10.951837 3.778323 -0.526338 C 13.720442 12.566740 4.402284 -0.216605 C 14.190552 12.964865 5.750039 0.230595 C 15.234165 14.106976 5.965066 -0.530516 C 14.161473 12.989931 3.165881 0.191129 C 14.211554 12.172018 2.004354 -0.199228 C 14.760824 12.611162 0.806349 0.073338 C 14.956299 14.664740 1.701013 0.089467 C 14.571810 14.301922 2.996932 -0.177778 C 3.353778 9.626296 14.758114 0.591950 C 4.310154 10.689962 14.230148 -0.012242 C 5.176062 -5.547252 15.099853 -0.124191 C 6.008045 -4.546036 14.652521 -0.115381 C 6.069434 -4.207383 13.308605 -0.033483 C 5.266530 12.002088 12.454259 -0.113753 C 4.355388 11.090641 12.891992 -0.106831 C 7.048427 -3.151631 12.855514 0.603401 C 15.442565 5.089915 15.652778 0.614631 C 14.534654 3.890017 15.272642 -0.041612 C 14.373104 3.500627 13.995922 -0.118490 C 13.536275 2.485324 13.583148 -0.120658 C 12.799607 1.808397 14.667880 -0.004777 C 11.794766 0.745261 14.180231 0.576438 C 12.943386 2.177009 15.910042 -0.108315 C 13.815756 3.182384 16.272899 -0.112722 C 8.329518 -2.712057 17.010133 0.113933 C 7.516922 -3.038098 18.087186 -0.204213 C 6.757637 -2.140650 18.732265 0.193271 C 6.909494 -0.870375 18.252295 -0.188292 C 7.665548 -0.570866 17.196362 0.068631 C 5.935347 4.737471 0.648919 -0.214515 C 5.104980 3.623101 0.777551 0.161784 C 4.733415 -4.656336 18.979930 -0.531604 C 5.836802 5.301355 1.946758 0.218961 C 6.565392 6.622467 2.426728 -0.530382 C 3.770577 2.591208 2.630235 -0.048616 C 4.636485 1.663806 4.838097 0.173691 C 3.697880 2.327632 5.821075 -0.526338 C 5.642942 0.712728 5.197114 -0.216605 C 6.113052 0.314603 3.849359 0.230595 C 7.156665 -0.827507 3.634332 -0.530516 C 6.083973 0.289538 6.433517 0.191129 C 6.134054 1.107450 7.595044 -0.199228 C 6.683324 0.668307 8.793049 0.073338 C 6.878799 -1.385272 7.898385 0.089467 C 6.494310 -1.022453 6.602466 -0.177778 C 11.431278 -3.573890 14.040080 0.591950 C 12.387654 -4.637556 14.568046 -0.012242 C 13.253562 11.599657 13.698341 -0.124191 C 14.085545 10.598442 14.145673 -0.115381 C 14.146934 10.259788 15.489589 -0.033483 C 13.344030 -5.949683 16.343935 -0.113753 C 12.432888 -5.038235 15.906202 -0.106831 C 15.125927 9.204036 15.942680 0.603401 C 7.365065 0.962491 13.145416 0.614630 C 6.457154 2.162388 13.525552 -0.041612 C 6.295604 2.551778 14.802272 -0.118490 C 5.458775 3.567081 15.215046 -0.120658 C 4.722107 4.244009 14.130314 -0.004777 C 3.717266 5.307145 14.617963 0.576437 C 4.865886 3.875396 12.888152 -0.108315 C 5.738256 2.870021 12.525295 -0.112722 C 15.902982 0.901474 7.410735 0.113933 C 0.560579 0.575433 8.487788 -0.204213 C 1.319864 1.472881 9.132867 0.193271 C 1.168007 2.743156 8.652897 -0.188292 C 0.411953 3.042665 7.596964 0.068631 C 2.142153 1.123939 10.248317 -0.214515 C 2.972520 0.009570 10.376949 0.161784 C 3.344085 -1.042804 9.380532 -0.531604 C 2.240699 1.687824 11.546156 0.218961 C 1.512108 3.008935 12.026126 -0.530382 C 4.306923 -1.022323 12.229633 -0.048616 C 3.441015 -1.949725 14.437495 0.173691 C 4.379621 -1.285900 15.420473 -0.526338 C 2.434559 -2.900803 14.796512 -0.216605 C 1.964448 -3.298928 13.448757 0.230595 C 0.920835 -4.441039 13.233730 -0.530517 C 1.993527 -3.323994 16.032915 0.191129 C 1.943447 -2.506081 17.194442 -0.199229 C 1.394177 -2.945225 18.392447 0.073338 C 1.198701 -4.998803 17.497783 0.089467 C 1.583190 -4.635985 16.201864 -0.177778 C 12.801222 0.039641 4.440682 0.591950 C 11.844846 -1.024025 4.968648 -0.012242 C 10.978938 15.213189 4.098943 -0.124191 C 10.146956 14.211973 4.546275 -0.115381 C 10.085567 13.873320 5.890191 -0.033483 C 10.888470 -2.336151 6.744537 -0.113753 C 11.799612 -1.424704 6.306804 -0.106831 C 9.106574 12.817568 6.343282 0.603401 C 0.712436 4.576022 3.546018 0.614631 C 1.620347 5.775920 3.926154 -0.041612 C 1.781897 6.165310 5.202874 -0.118490 C 2.618726 7.180613 5.615648 -0.120658 C 3.355394 7.857540 4.530916 -0.004777 C 4.360235 8.920676 5.018565 0.576438 C 3.211614 7.488928 3.288754 -0.108315 C 2.339244 6.483553 2.925897 -0.112722 C 7.825482 12.377994 2.188663 0.113933 C 8.638079 12.704035 1.111610 -0.204213 C 9.397364 11.806587 0.466531 0.193271 C 9.245507 10.536312 0.946501 -0.188292 C 8.489453 10.236803 2.002434 0.068631 C 10.219653 4.928466 18.549877 -0.214515 C 11.050020 6.042836 18.421245 0.161785 C 11.421585 14.322273 0.218866 -0.531604 C 10.318199 4.364582 17.252038 0.218961 C 9.589608 3.043470 16.772068 -0.530382 C 12.384423 7.074729 16.568561 -0.048616 C 11.518515 8.002131 14.360699 0.173691 C 12.457121 7.338305 13.377721 -0.526338 C 10.512059 8.953209 14.001682 -0.216605 C 10.041948 9.351334 15.349437 0.230595 C 8.998335 10.493444 15.564464 -0.530516 C 10.071027 9.376399 12.765279 0.191129 C 10.020947 8.558487 11.603752 -0.199228 C 9.471677 8.997630 10.405747 0.073338 C 9.276201 11.051209 11.300411 0.089467 C 9.660690 10.688390 12.596330 -0.177778 C 4.723722 13.239827 5.158716 0.591950 C 3.767346 14.303493 4.630750 -0.012242 C 2.901438 -1.933720 5.500455 -0.124191 C 2.069456 -0.932505 5.053123 -0.115381 C 2.008067 -0.593851 3.709207 -0.033483 C 2.810970 15.615620 2.854861 -0.113753 C 3.722112 14.704172 3.292594 -0.106831 C 1.029074 0.461901 3.256116 0.603401 C 8.789936 8.703446 6.053380 0.614630 C 9.697847 7.503549 5.673244 -0.041612 C 9.859397 7.114159 4.396524 -0.118490 C 10.696226 6.098856 3.983750 -0.120658 C 11.432894 5.421928 5.068482 -0.004776 C 12.437735 4.358792 4.580833 0.576437 C 11.289114 5.790541 6.310644 -0.108315 C 10.416744 6.795916 6.673501 -0.112722 N 0.352179 7.573567 12.241152 -0.233015 N 12.713985 9.667820 7.539367 0.070252 N 13.150170 8.610305 6.794454 -0.291367 N 13.547583 12.367733 6.708059 -0.318983 N 12.675213 11.549953 6.107137 0.117391 N 15.167930 13.884317 0.664278 -0.265203 N 8.429679 -1.521161 16.557042 -0.233015 N 4.636485 3.611648 2.060031 0.070252 N 5.072670 4.669164 2.804944 -0.291367 N 5.470083 0.911736 2.891339 -0.318983 N 4.597713 1.729516 3.492261 0.117391 N 7.090430 -0.604848 8.935120 -0.265203 N 15.802821 2.092370 6.957644 -0.233015 N 3.441015 -0.001883 11.659429 0.070252 N 3.004830 1.055632 12.404342 -0.291367 N 2.607417 -2.701796 12.490737 -0.318983 N 3.479787 -1.884016 13.091659 0.117391 N 0.987071 -4.218380 18.534518 -0.265203 N 7.725321 11.187098 2.641754 -0.233015 N 11.518515 6.054289 17.138765 0.070252 N 11.082330 4.996773 16.393852 -0.291367 N 10.684917 8.754201 16.307457 -0.318983 N 11.557287 7.936421 15.706535 0.117391 N 9.064571 10.270785 10.263676 -0.265203 O 3.373164 9.413292 15.979158 -0.583283 O 2.644574 9.047991 13.911448 -0.588522 O 7.696242 -2.558818 13.744418 -0.601445 O 7.056504 -2.828570 11.651749 -0.598185 O 15.361790 5.493967 16.841184 -0.598282 O 0.035541 5.461214 14.769634 -0.551894 O 11.689758 0.613828 12.868953 -0.628364 O 11.116256 0.206703 15.036497 -0.546063 O 2.009682 7.328061 16.474487 -0.762571 O 11.450664 -3.360887 12.819036 -0.583283 O 10.722074 -2.995585 14.886746 -0.588522 O 15.773742 8.611224 15.053776 -0.601445 O 15.134004 8.880975 17.146445 -0.598185 O 7.284290 0.558439 11.957010 -0.598283 O 8.113041 0.591192 14.028560 -0.551894 O 3.612258 5.438578 15.929241 -0.628364 O 3.038756 5.845702 13.761697 -0.546063 O 10.087182 -1.275655 12.323707 -0.762571 O 12.781836 0.252645 3.219638 -0.583283 O 13.510427 0.617946 5.287348 -0.588522 O 8.458758 12.224755 5.454378 -0.601445 O 9.098496 12.494507 7.547047 -0.598185 O 0.793211 4.171970 2.357612 -0.598283 O -0.035541 4.204723 4.429162 -0.551894 O 4.465242 9.052109 6.329843 -0.628364 O 5.038745 9.459234 4.162299 -0.546063 O 14.145318 2.337876 2.724309 -0.762571 O 4.704336 13.026824 6.379760 -0.583283 O 5.432927 12.661522 4.312050 -0.588522 O 0.381258 1.054713 4.145020 -0.601445 O 1.020996 0.784962 2.052351 -0.598185 O 8.870711 9.107498 7.241786 -0.598283 O 8.041959 9.074745 5.170236 -0.551894 O 12.542742 4.227359 3.269555 -0.628364 O 13.116245 3.820235 5.437099 -0.546063 O 6.067818 10.941592 6.875089 -0.762571 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 1.326002 7.232586 14.293120 1.023830 183.861739 0.42399433E+04 0.15959293E+06 24.214913 20.066228 0.745143 1.977220 0.996846 74.517230 196.341039 0.456930 0.356125 -1.221473 0.023567 -0.002992 0.062602 0.066958 0.003112 -0.016856 0.020087 -0.061731 -0.150372 -0.059294 -0.000311 0.059605 29.383892 35.510385 -1.427218 0.715275 30.711405 -0.524204 21.929886 0.000002 2 Cd 0.240871 7.144174 17.931867 0.942218 142.522593 0.35568372E+04 0.12883964E+06 20.734153 18.442573 1.034234 2.039947 0.998933 76.320094 200.871418 0.471531 0.358600 -1.212624 0.005570 -0.002208 -0.068812 0.069072 -0.016974 0.074547 0.027665 -0.068589 -0.261371 -0.132688 0.049758 0.082930 23.525630 21.726486 2.508837 -4.242204 17.897841 -2.591156 30.952564 0.000001 3 Cd 9.403502 -1.180180 14.505074 1.023830 183.861745 0.42399429E+04 0.15959292E+06 24.214914 20.066228 0.745143 1.977220 0.996846 74.517229 196.341038 0.456930 0.356125 -1.221473 0.023567 0.002992 -0.062602 0.066958 -0.003112 0.016856 0.020087 -0.061731 -0.150372 -0.059294 -0.000311 0.059605 29.383894 35.510390 1.427220 -0.715275 30.711407 -0.524203 21.929886 0.000001 4 Cd 8.318371 -1.091769 10.866327 0.942218 142.522589 0.35568374E+04 0.12883965E+06 20.734153 18.442574 1.034233 2.039947 0.998933 76.320093 200.871416 0.471531 0.358600 -1.212624 0.005570 0.002207 0.068812 0.069072 0.016974 -0.074547 0.027665 -0.068589 -0.261371 -0.132688 0.049758 0.082930 23.525630 21.726486 -2.508836 4.242204 17.897844 -2.591158 30.952559 0.000001 5 Cd 14.828998 2.433351 4.905676 1.023830 183.861735 0.42399425E+04 0.15959290E+06 24.214913 20.066226 0.745143 1.977220 0.996846 74.517228 196.341034 0.456930 0.356125 -1.221473 -0.023567 0.002992 -0.062602 0.066958 0.003112 -0.016856 0.020087 -0.061731 -0.150372 -0.059294 -0.000311 0.059605 29.383894 35.510385 -1.427222 0.715274 30.711416 -0.524203 21.929881 0.000001 6 Cd 15.914129 2.521763 1.266929 0.942218 142.522577 0.35568374E+04 0.12883965E+06 20.734152 18.442574 1.034234 2.039947 0.998933 76.320093 200.871416 0.471531 0.358600 -1.212624 -0.005570 0.002207 0.068812 0.069072 -0.016974 0.074547 0.027665 -0.068589 -0.261371 -0.132688 0.049758 0.082930 23.525627 21.726488 2.508836 -4.242201 17.897840 -2.591156 30.952553 0.000001 7 Cd 6.751498 10.846117 4.693722 1.023830 183.861749 0.42399425E+04 0.15959290E+06 24.214914 20.066226 0.745143 1.977220 0.996846 74.517230 196.341040 0.456930 0.356125 -1.221473 -0.023567 -0.002992 0.062602 0.066958 -0.003112 0.016856 0.020087 -0.061731 -0.150372 -0.059294 -0.000311 0.059605 29.383896 35.510391 1.427223 -0.715274 30.711417 -0.524202 21.929881 0.000002 8 Cd 7.836629 10.757706 8.332469 0.942218 142.522568 0.35568374E+04 0.12883965E+06 20.734151 18.442574 1.034234 2.039947 0.998933 76.320093 200.871412 0.471531 0.358600 -1.212624 -0.005570 -0.002207 -0.068812 0.069072 0.016974 -0.074547 0.027665 -0.068589 -0.261371 -0.132688 0.049758 0.082930 23.525625 21.726486 -2.508835 4.242201 17.897841 -2.591158 30.952547 0.000001 9 H 2.466869 8.168229 16.629997 0.402077 0.722345 0.47913915E+01 0.42756842E+02 1.497572 1.400591 -1.686999 2.185855 0.998269 2.984922 8.865831 0.447064 1.535297 -0.655574 0.005297 0.009255 0.003548 0.011239 -0.009386 0.009069 0.007607 0.011723 0.003567 -0.018177 0.005112 0.013066 1.570041 1.404434 0.344049 -0.056955 2.047652 -0.060675 1.258035 -0.000000 10 H 2.639727 6.609014 16.643436 0.410839 0.774668 0.52224914E+01 0.47560516E+02 1.560749 1.455379 -1.746567 2.162074 0.998316 3.015951 9.013525 0.442213 1.520919 -0.657919 0.007254 -0.007728 0.006395 0.012379 0.009795 0.011091 -0.008016 0.004667 0.005649 -0.019361 0.006491 0.012870 1.636431 1.611955 -0.462444 -0.080503 1.976200 0.107659 1.321136 0.000000 11 H 0.743130 9.439973 12.196995 0.087892 1.189963 0.80631855E+01 0.79458584E+02 1.859280 1.657462 -1.158351 2.321186 0.995466 3.689945 10.411469 0.486475 1.277649 -0.707926 0.023346 0.031572 0.018090 0.043233 0.005183 0.004987 -0.001421 -0.017932 -0.009911 -0.011850 -0.000159 0.012009 1.994674 1.985589 0.561142 0.461008 2.154249 0.494778 1.844183 0.000000 12 H 15.575036 9.975988 10.423026 0.123763 1.054841 0.78191249E+01 0.75349375E+02 1.635054 1.579144 -0.819554 2.494824 0.999591 3.214976 8.550431 0.531457 1.195959 -0.730360 -0.001345 0.031491 -0.014524 0.034705 0.002971 0.009124 -0.005782 -0.017367 -0.009599 -0.015842 0.003409 0.012434 1.634439 1.426208 -0.017567 0.112257 1.970533 -0.207364 1.506577 -0.000001 13 H 14.539500 6.232293 10.113926 0.121505 1.062217 0.77332191E+01 0.74147389E+02 1.626579 1.556404 -0.864823 2.470737 0.999324 3.204329 8.437854 0.543819 1.174670 -0.735316 -0.015611 -0.023801 -0.016974 0.033141 0.006374 0.010846 -0.002613 -0.017294 -0.011965 -0.017750 0.004940 0.012810 1.638336 1.432284 0.175440 0.209375 1.772676 0.257867 1.710047 0.000001 14 H 15.755972 5.746975 11.914773 0.096683 1.066007 0.71615467E+01 0.68469640E+02 1.728904 1.563710 -0.943494 2.426906 0.998304 3.504904 9.721233 0.500355 1.280375 -0.707986 -0.001610 -0.042903 0.013976 0.045150 0.006329 0.013268 -0.002300 -0.020267 -0.022740 -0.021288 0.005420 0.015868 1.836185 1.397532 -0.151695 0.035538 2.479756 -0.454275 1.631266 0.000001 15 H 13.334337 11.496335 9.664674 0.178720 1.065586 0.82553943E+01 0.81268773E+02 1.713223 1.672556 -0.985449 2.437803 0.998887 3.215709 8.865953 0.489627 1.270734 -0.713811 0.010074 0.012721 -0.001614 0.016307 0.002267 0.000721 0.006873 0.001137 -0.023082 -0.011009 0.002913 0.008097 1.708240 1.600761 0.332220 -0.064977 1.940532 -0.146821 1.583427 -0.000001 16 H 12.972465 10.381608 10.705249 0.174167 0.852059 0.59465305E+01 0.54939510E+02 1.572224 1.490515 -0.918533 2.470319 0.998612 3.317508 9.414251 0.473200 1.401006 -0.683806 0.003100 -0.005707 0.013465 0.014949 -0.001909 0.000307 -0.000981 -0.007782 0.017540 -0.007258 0.001185 0.006072 1.624534 1.324999 -0.074212 0.109766 1.318439 -0.225075 2.230164 0.000000 17 H 11.877156 10.921530 9.724190 0.168534 0.908387 0.66634963E+01 0.63279336E+02 1.633390 1.572689 -1.057174 2.400483 0.997532 3.414041 9.791216 0.463374 1.391921 -0.685584 -0.014072 0.003684 -0.001785 0.014655 -0.003388 0.002253 0.003187 0.003782 -0.007753 -0.006480 0.001289 0.005191 1.657096 2.122396 -0.209364 0.017401 1.312585 -0.034195 1.536308 -0.000000 18 H 14.415107 6.481428 6.256888 0.188305 1.009175 0.75137759E+01 0.73191892E+02 1.738659 1.662303 -0.983350 2.456863 0.998119 3.265417 9.343629 0.455940 1.379093 -0.690335 -0.007064 -0.000611 -0.018571 0.019878 -0.000539 0.001314 0.001901 -0.000964 0.019513 -0.004363 -0.002647 0.007010 1.766919 1.549333 -0.024448 0.143067 1.555865 0.310561 2.195561 0.000001 19 H 14.361795 5.918901 7.719836 0.160921 1.056226 0.81425945E+01 0.80177776E+02 1.719911 1.672177 -0.924424 2.452468 0.999187 3.342026 9.326839 0.483039 1.287754 -0.708826 -0.008663 -0.008734 0.003631 0.012826 0.002907 -0.006242 -0.002386 -0.004731 0.001034 -0.007574 -0.000183 0.007757 1.727608 1.487975 0.079533 -0.084920 1.970904 -0.259263 1.723943 0.000001 20 H 15.592806 6.769995 7.249465 0.166070 0.915828 0.65894391E+01 0.61468683E+02 1.556143 1.496762 -0.743633 2.541123 0.999924 3.142307 8.503032 0.515006 1.274936 -0.711431 0.013807 0.006676 -0.002114 0.015482 0.002611 0.000190 0.002427 0.008278 -0.017704 -0.006981 -0.000918 0.007899 1.576201 2.090695 -0.058770 -0.065272 1.317447 0.057806 1.320461 0.000001 21 H 11.445818 11.221343 7.675679 0.120383 1.015594 0.77881853E+01 0.77135086E+02 1.770213 1.705902 -1.270952 2.281858 0.993211 3.810965 11.273284 0.441354 1.401209 -0.682364 -0.016250 0.024016 0.026486 0.039272 -0.004035 -0.004145 0.004039 -0.010193 0.007902 -0.008543 -0.000849 0.009392 1.819068 1.725566 -0.260370 -0.217393 1.694722 0.134585 2.036916 0.000000 22 H 11.138873 10.283689 6.450795 0.125694 0.892196 0.65564098E+01 0.62439030E+02 1.649683 1.586344 -1.229881 2.311058 0.993265 3.691304 10.842449 0.446844 1.439328 -0.675204 -0.029567 -0.017340 -0.019843 0.039606 0.002967 0.009724 -0.001449 0.003400 0.004065 -0.009857 -0.001142 0.010999 1.693815 1.912391 0.240510 0.325770 1.542044 0.068857 1.627010 0.000000 23 H 11.770533 10.005448 3.931913 0.179826 0.986699 0.73434679E+01 0.70668948E+02 1.667095 1.606532 -0.882078 2.488765 0.999383 3.211121 8.943095 0.482914 1.317980 -0.702698 0.003177 -0.015927 0.003522 0.016618 -0.000578 -0.001900 0.001311 -0.003943 -0.001096 -0.003121 0.000030 0.003091 1.685960 1.341696 0.082714 0.029880 2.278357 -0.210678 1.437826 0.000001 24 H 12.069401 11.130546 2.881739 0.171600 0.925773 0.66764672E+01 0.62797231E+02 1.593463 1.526923 -0.968180 2.441893 0.998836 3.238785 8.944773 0.497271 1.309541 -0.703172 0.007129 0.003460 -0.012439 0.014749 0.000265 -0.000611 0.002696 -0.000709 0.006840 -0.002615 -0.001262 0.003877 1.613509 1.458367 0.126356 -0.249364 1.307981 -0.212712 2.074180 0.000001 25 H 10.888470 11.299913 3.899275 0.177803 0.799990 0.58619502E+01 0.54288257E+02 1.537482 1.504184 -1.100544 2.386480 0.996516 3.432361 9.944305 0.456932 1.447408 -0.674213 -0.013981 0.007071 0.004056 0.016184 -0.003803 -0.001927 -0.000378 0.007537 -0.003067 -0.005149 -0.001089 0.006238 1.542434 1.953207 -0.245001 -0.028586 1.359066 0.024806 1.315028 0.000000 26 H 14.843214 -1.938383 5.746200 0.168651 0.849152 0.62365164E+01 0.58677518E+02 1.597865 1.549356 -1.155159 2.352241 0.995907 3.548083 10.372142 0.451009 1.443416 -0.674460 -0.007671 0.013523 -0.002908 0.015817 -0.000255 0.001243 -0.001913 -0.002416 0.001119 -0.002226 -0.000652 0.002878 1.610230 1.507843 -0.185983 0.104220 1.924633 -0.103876 1.398213 -0.000000 27 H 16.001528 13.956008 5.396782 0.173148 0.982955 0.73727274E+01 0.70854077E+02 1.639535 1.590329 -1.012136 2.418034 0.998559 3.258456 8.999279 0.495442 1.286403 -0.708638 0.011910 -0.007209 -0.009034 0.016596 -0.005422 -0.003707 0.003999 -0.002208 -0.004155 -0.004965 -0.004098 0.009063 1.659389 2.067089 0.049105 -0.323270 1.339445 0.028611 1.571634 -0.000001 28 H 15.524955 14.114586 6.882768 0.177501 0.944739 0.67841529E+01 0.63119847E+02 1.537823 1.480946 -0.729275 2.557436 0.999988 2.956341 7.735285 0.543027 1.212311 -0.727609 0.001580 -0.004553 0.012170 0.013090 0.000389 0.001884 -0.000596 -0.000445 0.004970 -0.002253 -0.000409 0.002662 1.552309 1.423700 0.093934 0.272884 1.309109 0.034856 1.924119 -0.000002 29 H 13.860990 11.311469 2.046592 0.130112 0.988578 0.71814104E+01 0.67510161E+02 1.541669 1.493153 -0.840612 2.488646 0.999521 3.109636 8.075276 0.559650 1.164206 -0.737877 -0.011654 -0.036590 0.002528 0.038484 0.008195 -0.003471 0.003855 -0.031046 0.015213 -0.020809 0.004967 0.015842 1.534273 1.417867 0.257479 -0.122771 1.779034 -0.084089 1.405919 0.000001 30 H 14.848061 12.015575 0.099834 0.103776 1.200319 0.82969788E+01 0.81394883E+02 1.799875 1.632888 -0.984783 2.408971 0.998287 3.405768 9.229944 0.518090 1.205102 -0.726767 0.001694 -0.034994 -0.033661 0.048585 0.006237 -0.006123 0.007802 -0.029382 -0.015207 -0.018187 -0.002056 0.020243 1.890898 1.421714 -0.055724 -0.123516 1.773119 0.551689 2.477861 0.000001 31 H 15.075846 15.575174 1.553183 0.079802 1.162075 0.85213841E+01 0.85565055E+02 1.867255 1.735994 -1.120941 2.335871 0.995124 3.797054 10.991120 0.459941 1.326226 -0.697887 -0.002522 0.045328 -0.005022 0.045675 -0.000525 -0.001344 -0.000149 -0.028807 0.021117 -0.018005 0.007107 0.010897 1.928794 1.577202 0.318795 -0.028750 2.530853 -0.144312 1.678328 -0.000000 32 H 14.591196 14.905955 3.703448 0.139606 0.846144 0.60227105E+01 0.56250587E+02 1.593350 1.526196 -1.273327 2.296258 0.994451 3.616203 10.579544 0.452180 1.450307 -0.672738 0.002417 0.021769 0.028023 0.035567 0.007289 -0.003115 0.002699 -0.023104 0.012367 -0.016406 0.004403 0.012003 1.621284 1.332165 0.057995 0.034850 1.617614 0.314356 1.914072 -0.000000 33 H 5.192217 -5.789188 15.998357 0.111719 1.092354 0.81567463E+01 0.80273099E+02 1.730286 1.653590 -1.018569 2.389051 0.998030 3.525361 9.804276 0.495089 1.257101 -0.713809 0.003233 -0.011458 0.034453 0.036452 0.003243 0.008056 -0.002481 0.000681 0.039440 -0.012099 -0.004027 0.016126 1.752871 1.510257 0.086266 -0.014025 1.498769 -0.171744 2.249588 -0.000000 34 H 6.539544 -4.088312 15.263043 0.098874 0.971080 0.70876948E+01 0.68413120E+02 1.687705 1.607452 -1.177615 2.304007 0.996051 3.817038 11.067591 0.464162 1.367106 -0.688081 0.019511 0.015697 0.022971 0.033981 0.004854 0.005384 -0.001751 0.001390 0.021205 -0.009889 0.000449 0.009441 1.724235 1.770300 0.272312 0.312107 1.636655 0.254036 1.765749 -0.000000 35 H 5.331150 12.162929 11.542316 0.103541 1.166111 0.87204692E+01 0.86987176E+02 1.790968 1.697842 -1.002309 2.393587 0.998032 3.520938 9.755508 0.495342 1.239612 -0.718615 -0.001919 0.004355 -0.034771 0.035095 0.008686 0.007964 0.001940 0.002625 0.044646 -0.016709 -0.001698 0.018407 1.829982 1.555567 0.066776 -0.170122 1.546032 -0.191843 2.388347 -0.000000 36 H 3.749576 10.725349 12.287229 0.115299 1.121540 0.82582549E+01 0.80842883E+02 1.718134 1.632662 -0.864363 2.468818 0.999174 3.316210 8.949657 0.516912 1.210419 -0.726663 -0.026070 -0.010535 -0.027174 0.039103 0.005889 0.009462 0.000351 0.007621 0.039467 -0.014375 -0.003475 0.017850 1.746143 1.910093 0.347469 0.297115 1.619709 0.203815 1.708627 -0.000000 37 H 14.860985 3.947374 13.343163 0.093760 1.075512 0.76148041E+01 0.73761048E+02 1.713278 1.593184 -1.047824 2.361742 0.997135 3.625951 10.048135 0.505864 1.249984 -0.713869 0.018048 0.012914 -0.023848 0.032576 0.007887 -0.002439 -0.001999 -0.000834 0.043206 -0.015105 0.000017 0.015087 1.778318 1.756540 0.300208 -0.426941 1.739984 -0.273815 1.838429 0.000001 38 H 13.442576 2.247021 12.690404 0.125443 1.209632 0.89682582E+01 0.89411891E+02 1.785365 1.685456 -1.128410 2.348055 0.997306 3.377374 9.127973 0.517203 1.187840 -0.731811 -0.002820 -0.007980 -0.040299 0.041178 0.004753 -0.006736 -0.002419 -0.001595 0.056792 -0.014714 -0.006091 0.020805 1.804581 1.552450 0.163035 0.028191 1.648586 0.300880 2.212706 0.000003 39 H 12.442581 1.753434 16.568561 0.114164 1.186401 0.88648145E+01 0.88285130E+02 1.778670 1.687893 -0.934522 2.433650 0.998335 3.390183 9.212242 0.510313 1.205179 -0.727838 -0.019543 -0.013194 0.024837 0.034247 0.005820 -0.004505 -0.002391 -0.000877 0.045075 -0.013455 -0.002948 0.016403 1.797492 1.812840 0.289727 -0.336105 1.725662 -0.195523 1.853974 0.000002 40 H 13.935303 3.394870 17.171403 0.102627 1.129146 0.82352305E+01 0.80819001E+02 1.738768 1.638085 -0.919849 2.433148 0.998612 3.449197 9.417946 0.510787 1.221880 -0.722641 0.002124 0.005748 0.038110 0.038600 0.008463 -0.001180 -0.002638 0.002464 0.050596 -0.017030 -0.000278 0.017308 1.778195 1.476202 0.101601 0.132664 1.581232 0.310703 2.277153 0.000002 41 H 10.544369 -2.115824 12.168197 0.402077 0.722345 0.47913947E+01 0.42756875E+02 1.497572 1.400591 -1.686999 2.185855 0.998269 2.984922 8.865829 0.447064 1.535296 -0.655574 0.005297 -0.009255 -0.003548 0.011239 0.009386 -0.009069 0.007607 0.011723 0.003567 -0.018177 0.005112 0.013066 1.570041 1.404434 -0.344049 0.056955 2.047652 -0.060675 1.258035 -0.000000 42 H 10.717227 -0.556609 12.154758 0.410839 0.774668 0.52224899E+01 0.47560496E+02 1.560749 1.455379 -1.746566 2.162074 0.998316 3.015951 9.013523 0.442213 1.520918 -0.657919 0.007254 0.007728 -0.006395 0.012379 -0.009795 -0.011091 -0.008016 0.004667 0.005649 -0.019361 0.006491 0.012870 1.636430 1.611955 0.462444 0.080502 1.976199 0.107659 1.321135 0.000000 43 H 8.820630 -3.387567 16.601199 0.087893 1.189963 0.80631858E+01 0.79458589E+02 1.859279 1.657462 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0.089236 -0.054342 0.004016 0.050326 10.030025 7.012588 -1.012191 -0.034652 8.830176 4.191077 14.247311 0.000001 341 O 8.041959 9.074745 5.170236 -0.551894 37.605269 0.53226443E+03 0.12767465E+05 8.929812 7.166609 0.423444 2.199379 0.995775 27.198064 71.490019 0.705663 0.361852 -1.136371 -0.005604 -0.019559 0.021145 0.029344 0.034277 0.014323 -0.045318 0.029614 -0.051860 -0.069720 0.019645 0.050075 10.319527 11.954508 -3.875715 4.289023 9.499375 -2.013015 9.504699 0.000001 342 O 12.542742 4.227359 3.269555 -0.628364 32.606519 0.51787691E+03 0.12297212E+05 8.021662 6.923092 0.700674 2.248664 0.999044 28.491858 73.719956 0.743226 0.347060 -1.152056 0.003983 0.002347 0.041863 0.042117 0.006804 -0.025674 0.028426 -0.024858 0.177767 -0.053843 -0.019199 0.073042 8.739615 7.583344 -2.986530 -1.730327 8.587471 2.898720 10.048030 0.000003 343 O 13.116245 3.820235 5.437099 -0.546063 32.844177 0.47978115E+03 0.11230476E+05 8.166926 6.775504 0.473713 2.209131 0.996983 27.192592 70.952262 0.729256 0.358816 -1.137068 -0.014491 0.010693 -0.032351 0.037026 0.026243 0.025020 -0.020822 0.004351 -0.139355 -0.063775 0.013974 0.049801 9.450065 10.993340 -5.182336 1.529277 10.715053 -0.873884 6.641802 0.000002 344 O 6.067818 10.941592 6.875089 -0.762571 35.906239 0.65433362E+03 0.16650201E+05 8.702605 7.828187 -0.292972 1.924606 0.996097 30.665041 85.056434 0.685380 0.351200 -1.136421 0.028715 -0.005004 -0.057149 0.064153 -0.003936 0.005946 -0.006243 -0.012698 -0.106700 -0.036846 0.010634 0.026212 9.536901 10.244537 0.045418 0.959078 11.095711 0.163113 7.270456 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000074 The total net atomic charge of the unit cell is -0.000011 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= 204820 The rms potential error without charges in kcal/mol is= 5.95358 The rms potential error with partial charges in kcal/mol is= 0.86481 The RRMSE value at monopole order= 0.14526 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.85833 The RRMSE value at monopole order with cloud penetration is= 0.14417 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.39736 The RRMSE value at dipole order= 0.06674 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.38902 The RRMSE value at dipole order with cloud penetration= 0.06534 ****************************************************** 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.