728 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.453800 0.000000 0.000000 }, { 0.000000 25.344200 0.000000 }, { 0.000000 0.000000 37.783000 }] Cd 9.722569 21.981532 10.350653 1.017928 Cd 7.113940 22.229144 7.587582 0.838803 Cd 17.958131 3.362668 29.242153 1.017928 Cd 2.112960 3.115056 26.479082 0.838803 Cd 8.731231 9.309432 8.540847 1.017928 Cd 11.339860 9.557044 11.303918 0.838803 Cd 0.495669 16.034768 27.432347 1.017928 Cd 16.340840 15.787156 30.195418 0.838803 H 2.758843 13.224604 23.905304 0.087205 H 3.893752 13.128296 21.902805 0.117092 H 6.154342 16.288717 23.194984 0.126373 H 4.777689 16.245632 25.189926 0.097040 H 12.889979 7.111583 15.789516 0.082943 H 11.557615 8.974381 15.902865 0.097266 H 13.081899 9.983080 19.431797 0.127015 H 14.427181 7.983423 19.239104 0.094375 H 8.258076 21.299266 13.054026 0.096385 H 7.905608 19.626548 14.667361 0.136955 H 10.871134 17.538186 12.974682 0.135872 H 11.216220 19.317349 11.520037 0.096579 H 5.674544 12.674634 20.667301 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0.120054 H 0.559150 0.060826 35.021063 0.128504 H 6.468057 12.119596 5.013804 0.087205 H 5.333148 12.215904 3.011305 0.117092 H 3.072558 9.055483 4.303484 0.126373 H 4.449211 9.098568 6.298426 0.097040 H 14.790721 18.232617 34.681016 0.082943 H 16.123085 16.369819 34.794365 0.097266 H 14.598801 15.361120 0.540297 0.127015 H 13.253519 17.360777 0.347604 0.094375 H 0.968824 4.044934 31.945527 0.096385 H 1.321292 5.717652 33.558861 0.136955 H 16.809566 7.806014 31.866182 0.135872 H 16.464480 6.026851 30.411537 0.096579 H 3.552357 12.669566 1.775801 0.110984 H 2.258745 12.836837 37.673429 0.126919 H 1.031567 9.080827 0.457174 0.123854 H 2.402685 8.878073 2.251867 0.115701 H 17.732256 12.246317 0.869009 0.129734 H 16.278097 14.055893 0.812334 0.124158 H 16.853856 14.395506 34.635676 0.113167 H 18.308015 12.585930 34.688572 0.122765 H 16.863082 10.375915 35.448011 0.126169 H 16.530914 8.632235 33.985808 0.116521 H 2.040990 7.724912 34.197393 0.120446 H 2.343633 9.504075 35.727605 0.138704 H 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0.133309 H 7.163765 17.406397 5.493648 0.135910 H 6.567707 19.208369 6.785827 0.085353 H 6.420077 6.893622 3.785857 0.073637 H 7.673090 8.789369 3.502484 0.123956 H 5.753895 9.336803 0.022670 0.122724 H 4.781380 7.235769 0.385387 0.071373 H 12.746040 12.808959 35.640704 0.118908 H 11.347242 12.555517 37.484514 0.130546 H 9.852484 16.225357 36.864873 0.127589 H 11.194075 16.534556 35.066402 0.120588 H 10.531584 18.085621 2.697706 0.117552 H 11.157167 16.230426 1.511320 0.129684 H 7.529150 14.631207 2.168744 0.123424 H 7.043815 16.286183 3.649838 0.115893 H 8.221168 12.819096 36.898878 0.131690 H 6.964464 10.862524 37.303156 0.121434 H 8.420469 10.751010 3.245560 0.120054 H 9.786050 12.611274 2.761937 0.128504 C 3.426871 13.850605 23.738303 0.081110 C 4.131806 13.759366 22.543227 -0.221228 C 5.259333 14.674292 22.302549 0.093024 C 5.484469 15.650043 23.296242 -0.216164 C 4.618986 15.629768 24.511343 0.077673 C 12.928732 7.664086 16.536108 0.068977 C 12.135219 8.802041 16.609407 -0.204374 C 12.149982 9.744845 17.720983 0.098664 C 12.998857 9.435646 18.684449 -0.197129 C 13.823742 8.193780 18.562788 0.075695 C 8.789545 20.536405 13.029845 0.098051 C 8.568099 19.525172 14.022027 -0.197254 C 9.341314 18.432837 13.992934 0.127726 C 10.341510 18.298512 13.021533 -0.204052 C 10.507594 19.365503 12.121164 0.101906 C 6.038083 14.598259 21.092360 0.058386 C 6.154342 13.417219 20.381662 -0.123430 C 6.957083 13.300636 19.266685 -0.192116 C 7.743214 14.367627 18.868830 0.197528 C 7.669399 15.538529 19.598798 -0.192585 C 6.848205 15.660181 20.675235 -0.119510 C 10.125600 12.667031 18.955731 -0.178322 C 10.996619 11.584834 18.921726 -0.122966 C 11.258663 10.941091 17.717960 0.054235 C 10.651533 11.379546 16.547821 -0.134788 C 9.780514 12.461743 16.581825 -0.184486 C 9.516625 13.105486 17.785592 0.188996 C 10.105301 15.513185 16.315833 -0.190694 C 10.293530 16.537090 15.415464 -0.120620 C 9.210292 17.335433 14.967358 0.017049 C 7.909299 17.084525 15.548460 -0.124604 C 7.724761 16.027672 16.487746 -0.185263 C 8.835679 15.292690 16.866331 0.200426 C 9.359767 23.841289 7.320456 0.589951 C 10.404252 24.900676 6.991366 -0.014493 C 11.542852 24.984312 7.792366 -0.092173 C 12.467387 0.641208 7.545643 -0.082496 C 12.255169 1.510514 6.531547 -0.062412 C 11.138714 1.439551 5.710900 -0.110160 C 10.103455 0.481540 5.954979 -0.110417 C 12.888134 4.174190 7.163279 -0.050020 C 11.601904 4.513802 7.340481 -0.116960 C 11.277117 5.654291 8.093119 -0.091212 C 12.205343 6.447564 8.608101 -0.003970 C 13.521099 6.168778 8.371201 -0.099947 C 13.912320 4.997876 7.609874 -0.110707 C 11.854721 7.610863 9.414390 0.594034 C 9.933681 11.364339 6.681546 0.563613 C 10.786246 12.471881 6.246286 0.004095 C 12.133373 12.499759 6.590489 -0.108073 C 12.937959 13.546475 6.159762 -0.104752 C 12.397263 14.567846 5.384833 -0.072249 C 11.050135 14.537433 5.041008 -0.108027 C 10.245550 13.490718 5.471734 -0.100242 C 13.022847 17.183368 6.095154 -0.069848 C 13.808979 17.264469 7.219198 -0.116695 C 13.521099 18.290909 8.173219 -0.091625 C 12.378809 19.119664 7.997528 0.012959 C 11.622203 18.962530 6.840234 -0.117976 C 11.935918 18.017192 5.860899 -0.111816 C 11.987588 20.168914 8.947392 0.568173 C 5.549058 23.853961 5.271484 0.080410 C 4.713101 24.074456 4.212805 -0.189543 C 3.696296 23.192477 3.934722 0.126420 C 3.465624 22.140693 4.831312 -0.194073 C 4.415994 21.963284 5.866566 0.087355 C 17.913104 17.358243 32.690229 0.090045 C 18.236045 18.265565 33.573974 -0.194502 C 17.689813 19.591067 33.468181 0.127248 C 16.780040 19.778614 32.437839 -0.211112 C 16.466326 18.688813 31.628527 0.092419 C 15.554708 5.281731 34.779252 0.073004 C 16.291015 4.141242 34.930384 -0.188344 C 16.115704 3.383451 36.068407 0.102205 C 15.185632 3.829509 37.000892 -0.215838 C 14.560048 5.081512 36.737922 0.107368 C 2.869566 23.288785 2.683349 0.025099 C 2.936000 24.525582 1.898218 -0.124857 C 2.118496 24.667510 0.780975 -0.181237 C 1.286230 23.600519 0.383120 0.200104 C 1.225332 22.462564 1.154648 -0.178105 C 2.005928 22.282621 2.250355 -0.106329 C 17.968465 20.627644 34.415401 0.024739 C 0.725234 20.655523 35.141590 -0.113210 C 1.070320 21.722514 35.922943 -0.172594 C 0.123640 22.723610 36.196870 0.194099 C 17.370562 22.698266 35.485038 -0.185282 C 17.069765 21.702238 34.608850 -0.112516 C 18.243427 25.088224 36.853538 0.198040 C 17.484976 0.268649 0.053274 -0.188583 C 16.741287 1.457291 37.602019 -0.130056 C 16.852010 2.098500 36.344979 0.059346 C 17.625224 1.538393 35.385669 -0.123314 C 18.407666 0.380163 35.648260 -0.178088 C 5.800029 11.493595 4.846803 0.081110 C 5.095094 11.584834 3.651727 -0.221228 C 3.967567 10.669908 3.411049 0.093024 C 3.742431 9.694156 4.404742 -0.216164 C 4.607914 9.714432 5.619843 0.077673 C 14.751968 17.680114 35.427608 0.068977 C 15.545481 16.542159 35.500907 -0.204374 C 15.530718 15.599355 36.612483 0.098664 C 14.681843 15.908554 37.575949 -0.197129 C 13.856958 17.150420 37.454288 0.075695 C 0.437355 4.807795 31.921345 0.098051 C 0.658801 5.819028 32.913527 -0.197254 C 18.339386 6.911363 32.884434 0.127726 C 17.339190 7.045688 31.913033 -0.204052 C 17.173106 5.978697 31.012664 0.101906 C 3.188817 10.745941 2.200860 0.058386 C 3.072558 11.926981 1.490162 -0.123430 C 2.269817 12.043564 0.375185 -0.192116 C 1.483686 10.976573 -0.022670 0.197528 C 1.557501 9.805671 0.707298 -0.192585 C 2.378695 9.684019 1.783735 -0.119510 C 17.555100 12.677169 0.064231 -0.178322 C 16.684081 13.759366 0.030226 -0.122966 C 16.422037 14.403109 36.609460 0.054235 C 17.029167 13.964654 35.439321 -0.134788 C 17.900186 12.882457 35.473325 -0.184486 C 18.164075 12.238714 36.677092 0.188996 C 17.575399 9.831015 35.207333 -0.190694 C 17.387170 8.807109 34.306964 -0.120620 C 0.016608 8.008767 33.858858 0.017049 C 1.317601 8.259675 34.439960 -0.124604 C 1.502139 9.316528 35.379246 -0.185263 C 0.391221 10.051510 35.757831 0.200426 C 18.320933 1.502911 26.211956 0.589951 C 17.276448 0.443524 25.882866 -0.014493 C 16.137848 0.359888 26.683866 -0.092173 C 15.213313 24.702992 26.437143 -0.082496 C 15.425531 23.833686 25.423047 -0.062412 C 16.541986 23.904649 24.602400 -0.110160 C 17.577244 24.862660 24.846479 -0.110417 C 14.792566 21.170010 26.054779 -0.050020 C 16.078796 20.830398 26.231981 -0.116960 C 16.403583 19.689909 26.984619 -0.091212 C 15.475357 18.896636 27.499601 -0.003970 C 14.159601 19.175422 27.262701 -0.099947 C 13.768380 20.346324 26.501374 -0.110707 C 15.825979 17.733337 28.305890 0.594034 C 17.747019 13.979861 25.573046 0.563613 C 16.894454 12.872319 25.137786 0.004095 C 15.547327 12.844441 25.481989 -0.108073 C 14.742741 11.797725 25.051262 -0.104752 C 15.283437 10.776354 24.276333 -0.072249 C 16.630565 10.806767 23.932508 -0.108027 C 17.435150 11.853482 24.363234 -0.100242 C 14.657853 8.160832 24.986654 -0.069848 C 13.871721 8.079731 26.110698 -0.116695 C 14.159601 7.053291 27.064719 -0.091625 C 15.301891 6.224536 26.889028 0.012959 C 16.058497 6.381670 25.731734 -0.117976 C 15.744782 7.327008 24.752399 -0.111816 C 15.693112 5.175286 27.838892 0.568173 C 3.677842 1.490239 24.162984 0.080410 C 4.513799 1.269744 23.104305 -0.189543 C 5.530604 2.151723 22.826222 0.126420 C 5.761276 3.203507 23.722812 -0.194073 C 4.810906 3.380916 24.758066 0.087355 C 9.767596 7.985957 13.798729 0.090045 C 9.444655 7.078635 14.682474 -0.194502 C 9.990887 5.753133 14.576681 0.127248 C 10.900660 5.565586 13.546339 -0.211112 C 11.214374 6.655387 12.737027 0.092419 C 12.125992 20.062469 15.887752 0.073004 C 11.389685 21.202958 16.038884 -0.188344 C 11.564996 21.960749 17.176907 0.102205 C 12.495068 21.514691 18.109392 -0.215838 C 13.120652 20.262688 17.846422 0.107368 C 6.357334 2.055415 21.574849 0.025099 C 6.290900 0.818618 20.789718 -0.124857 C 7.108404 0.676690 19.672475 -0.181237 C 7.940670 1.743681 19.274620 0.200104 C 8.001568 2.881636 20.046148 -0.178105 C 7.220972 3.061579 21.141855 -0.106329 C 9.712235 4.716556 15.523901 0.024739 C 8.501666 4.688677 16.250090 -0.113210 C 8.156580 3.621686 17.031443 -0.172594 C 9.103260 2.620590 17.305370 0.194099 C 10.310138 2.645934 16.593538 -0.185282 C 10.610935 3.641962 15.717350 -0.112516 C 9.437273 0.255976 17.962038 0.198040 C 10.195725 25.075551 18.944774 -0.188583 C 10.939413 23.886909 18.710519 -0.130056 C 10.828690 23.245700 17.453479 0.059346 C 10.055476 23.805807 16.494169 -0.123314 C 9.273034 24.964037 16.756761 -0.178088 C 15.026929 1.178505 32.936197 0.081110 C 14.321994 1.087266 34.131273 -0.221228 C 13.194467 2.002192 34.371951 0.093024 C 12.969331 2.977943 33.378258 -0.216164 C 13.834814 2.957668 32.163157 0.077673 C 5.525068 20.336186 2.355392 0.068977 C 6.318581 21.474141 2.282093 -0.204374 C 6.303818 22.416945 1.170517 0.098664 C 5.454943 22.107746 0.207051 -0.197129 C 4.630058 20.865880 0.328712 0.075695 C 9.664255 7.864305 5.861655 0.098051 C 9.885701 6.853072 4.869473 -0.197254 C 9.112486 5.760737 4.898566 0.127726 C 8.112290 5.626412 5.869967 -0.204052 C 7.946206 6.693403 6.770336 0.101906 C 12.415717 1.926159 35.582140 0.058386 C 12.299458 0.745119 36.292838 -0.123430 C 11.496717 0.628536 37.407815 -0.192116 C 10.710586 1.695527 0.022670 0.197528 C 10.784401 2.866429 37.075702 -0.192585 C 11.605595 2.988081 35.999265 -0.119510 C 8.328200 -0.005069 37.718769 -0.178322 C 7.457181 24.256934 -0.030226 -0.122966 C 7.195137 23.613191 1.173540 0.054235 C 7.802267 24.051646 2.343679 -0.134788 C 8.673286 25.133843 2.309675 -0.184486 C 8.937175 0.433386 1.105908 0.188996 C 8.348499 2.841085 2.575667 -0.190694 C 8.160270 3.864990 3.476036 -0.120620 C 9.243508 4.663333 3.924142 0.017049 C 10.544501 4.412425 3.343040 -0.124604 C 10.729039 3.355572 2.403754 -0.185263 C 9.618121 2.620590 2.025169 0.200427 C 9.094033 11.169189 11.571044 0.589951 C 8.049548 12.228576 11.900134 -0.014493 C 6.910948 12.312212 11.099134 -0.092173 C 5.986413 13.313308 11.345857 -0.082496 C 6.198631 14.182614 12.359953 -0.062412 C 7.315086 14.111651 13.180600 -0.110160 C 8.350345 13.153640 12.936521 -0.110417 C 5.565666 16.846290 11.728221 -0.050020 C 6.851896 17.185902 11.551019 -0.116960 C 7.176683 18.326391 10.798381 -0.091212 C 6.248457 19.119664 10.283399 -0.003970 C 4.932701 18.840878 10.520299 -0.099947 C 4.541480 17.669976 11.281626 -0.110707 C 6.599079 20.282963 9.477110 0.594034 C 8.520119 24.036439 12.209954 0.563613 C 7.667554 25.143981 12.645214 0.004095 C 6.320427 25.171859 12.301011 -0.108073 C 5.515841 0.874375 12.731738 -0.104752 C 6.056537 1.895746 13.506667 -0.072249 C 7.403665 1.865333 13.850492 -0.108027 C 8.208250 0.818618 13.419766 -0.100242 C 5.430953 4.511268 12.796346 -0.069848 C 4.644821 4.592369 11.672302 -0.116695 C 4.932701 5.618809 10.718281 -0.091625 C 6.074991 6.447564 10.893972 0.012959 C 6.831597 6.290430 12.051266 -0.117976 C 6.517882 5.345092 13.030601 -0.111816 C 6.466212 7.496814 9.944108 0.568173 C 12.904742 11.181861 13.620016 0.080410 C 13.740699 11.402356 14.678696 -0.189543 C 14.757504 10.520377 14.956778 0.126420 C 14.988176 9.468593 14.060188 -0.194073 C 14.037806 9.291184 13.024934 0.087355 C 0.540696 4.686143 23.984271 0.090045 C 0.217755 5.593465 23.100526 -0.194502 C 0.763987 6.918967 23.206319 0.127248 C 1.673760 7.106514 24.236661 -0.211112 C 1.987474 6.016713 25.045973 0.092419 C 2.899092 17.953831 21.895249 0.073004 C 2.162785 16.813342 21.744117 -0.188344 C 2.338096 16.055551 20.606093 0.102205 C 3.268168 16.501609 19.673608 -0.215838 C 3.893752 17.753612 19.936578 0.107368 C 15.584234 10.616685 16.208151 0.025099 C 15.517800 11.853482 16.993282 -0.124857 C 16.335304 11.995410 18.110525 -0.181237 C 17.167570 10.928419 18.508380 0.200104 C 17.228468 9.790464 17.736852 -0.178105 C 16.447872 9.610521 16.641145 -0.106329 C 0.485335 7.955544 22.259099 0.024739 C 17.728566 7.983423 21.532910 -0.113210 C 17.383480 9.050414 20.751557 -0.172594 C 18.330160 10.051510 20.477630 0.194099 C 1.083238 10.026166 21.189462 -0.185282 C 1.384035 9.030138 22.065650 -0.112516 C 0.210373 12.416124 19.820962 0.198040 C 0.968824 12.940749 18.838226 -0.188583 C 1.712513 14.129391 19.072481 -0.130056 C 1.601790 14.770600 20.329521 0.059346 C 0.828576 14.210493 21.288831 -0.123314 C 0.046135 13.052263 21.026239 -0.178088 C 12.653771 24.165695 14.044697 0.081110 C 13.358706 24.256934 15.239773 -0.221228 C 14.486233 23.342008 15.480451 0.093024 C 14.711369 22.366256 14.486758 -0.216164 C 13.845886 22.386532 13.271657 0.077673 C 3.701832 5.008014 21.246892 0.068977 C 2.908319 3.870059 21.173593 -0.204374 C 2.923082 2.927255 20.062017 0.098664 C 3.771957 3.236454 19.098551 -0.197129 C 4.596842 4.478320 19.220212 0.075695 C 18.016445 17.479895 24.753155 0.098051 C 17.794999 18.491128 23.760973 -0.197254 C 0.114414 19.583463 23.790066 0.127726 C 1.114610 19.717788 24.761467 -0.204052 C 1.280694 18.650797 25.661836 0.101906 C 15.264983 23.418041 16.690640 0.058386 C 15.381242 24.599081 17.401338 -0.123430 C 16.183983 24.715664 18.516315 -0.192116 C 16.970114 23.648673 18.914170 0.197528 C 16.896299 22.477771 18.184202 -0.192585 C 16.075105 22.356119 17.107765 -0.119510 C 0.898700 0.005069 18.827269 -0.178322 C 1.769719 1.087266 18.861274 -0.122966 C 2.031763 1.731009 20.065040 0.054235 C 1.424633 1.292554 21.235179 -0.134788 C 0.553614 0.210357 21.201175 -0.184486 C 0.289725 24.910814 19.997408 0.188996 C 0.878401 22.503115 21.467167 -0.190694 C 1.066630 21.479209 22.367536 -0.120620 C -0.016608 20.680867 22.815642 0.017049 C 17.136199 20.931775 22.234540 -0.124604 C 16.951661 21.988628 21.295254 -0.185263 C 18.062579 22.723610 20.916669 0.200427 C 0.132867 14.175011 30.462544 0.589951 C 1.177352 13.115623 30.791634 -0.014493 C 2.315952 13.031988 29.990634 -0.092173 C 3.240487 12.030892 30.237357 -0.082496 C 3.028269 11.161586 31.251453 -0.062412 C 1.911814 11.232549 32.072100 -0.110160 C 0.876556 12.190560 31.828021 -0.110417 C 3.661234 8.497910 30.619721 -0.050020 C 2.375004 8.158298 30.442519 -0.116960 C 2.050217 7.017809 29.689881 -0.091212 C 2.978443 6.224536 29.174899 -0.003970 C 4.294199 6.503322 29.411799 -0.099947 C 4.685420 7.674224 30.173126 -0.110707 C 2.627821 5.061237 28.368610 0.594034 C 0.706781 1.307761 31.101454 0.563613 C 1.559346 0.200219 31.536714 0.004095 C 2.906474 0.172341 31.192511 -0.108073 C 3.711059 24.469825 31.623238 -0.104752 C 3.170363 23.448454 32.398167 -0.072249 C 1.823235 23.478867 32.741992 -0.108027 C 1.018650 24.525582 32.311266 -0.100242 C 3.795947 20.832932 31.687846 -0.069848 C 4.582079 20.751831 30.563802 -0.116695 C 4.294199 19.725391 29.609781 -0.091625 C 3.151909 18.896636 29.785472 0.012959 C 2.395303 19.053770 30.942766 -0.117976 C 2.709018 19.999108 31.922101 -0.111816 C 2.760688 17.847386 28.835608 0.568173 C 14.775958 14.162339 32.511516 0.080410 C 13.940001 13.941844 33.570195 -0.189543 C 12.923196 14.823823 33.848278 0.126420 C 12.692524 15.875607 32.951688 -0.194073 C 13.642894 16.053016 31.916434 0.087355 C 8.686204 20.658057 5.092771 0.090045 C 9.009145 19.750735 4.209026 -0.194502 C 8.462913 18.425233 4.314819 0.127248 C 7.553140 18.237686 5.345161 -0.211112 C 7.239426 19.327487 6.154473 0.092419 C 6.327808 7.390369 3.003749 0.073004 C 7.064115 8.530858 2.852616 -0.188344 C 6.888804 9.288649 1.714593 0.102205 C 5.958732 8.842591 0.782108 -0.215838 C 5.333148 7.590588 1.045078 0.107368 C 12.096466 14.727515 35.099651 0.025099 C 12.162900 13.490718 35.884782 -0.124857 C 11.345396 13.348790 37.002025 -0.181237 C 10.513130 14.415781 37.399880 0.200104 C 10.452232 15.553736 36.628352 -0.178105 C 11.232828 15.733679 35.532645 -0.106329 C 8.741565 17.388656 3.367599 0.024739 C 9.952134 17.360777 2.641410 -0.113210 C 10.297220 16.293786 1.860057 -0.172594 C 9.350540 15.292690 1.586130 0.194099 C 8.143662 15.318034 2.297962 -0.185282 C 7.842865 16.314062 3.174150 -0.112516 C 9.016527 12.928076 0.929462 0.198040 C 8.258076 12.403451 37.729726 -0.188583 C 7.514387 11.214809 0.180981 -0.130056 C 7.625110 10.573600 1.438021 0.059346 C 8.398324 11.133707 2.397331 -0.123314 C 9.180765 12.291937 2.134740 -0.178088 S 13.422371 2.796226 6.199435 0.974105 S 13.423110 15.949865 4.937482 0.976084 S 14.258329 22.547974 25.090935 0.974105 S 14.257590 9.394335 23.828982 0.976084 S 5.031429 15.468326 12.692065 0.974105 S 5.030690 3.277765 13.954018 0.976084 S 4.195471 9.875874 31.583565 0.974105 S 4.196210 22.066435 32.845518 0.976084 N 3.661234 14.783272 24.648496 -0.264536 N 13.716710 7.380231 17.515443 -0.298324 N 9.723307 20.438323 12.070157 -0.244522 N 8.627152 14.233303 17.805239 -0.175475 N 5.381128 22.840193 6.164296 -0.245003 N 17.042084 17.490286 31.678779 -0.241674 N 14.698452 5.712583 35.724204 -0.295090 N 0.424437 23.838755 37.052277 -0.169940 N 5.565666 10.560928 5.756996 -0.264536 N 13.963990 17.963969 36.406943 -0.298324 N 17.957393 4.905877 30.961657 -0.244522 N 0.599749 11.110897 36.696739 -0.175475 N 3.845772 2.504007 25.055796 -0.245003 N 10.638616 7.853914 12.787279 -0.241674 N 12.982248 19.631617 16.832704 -0.295090 N 8.802463 1.505445 18.160777 -0.169940 N 14.792566 2.111172 32.026004 -0.264536 N 4.737090 20.052331 1.376057 -0.298324 N 8.730493 7.766223 6.821343 -0.244522 N 9.826649 1.561203 1.086261 -0.175475 N 13.072672 10.168093 12.727204 -0.245003 N 1.411716 4.818186 24.995721 -0.241674 N 3.755348 18.384683 20.950296 -0.295090 N 18.029363 11.166655 19.622223 -0.169940 N 12.888134 23.233028 13.134504 -0.264536 N 4.489810 5.291869 20.267557 -0.298324 N 0.496407 17.577977 25.712843 -0.244522 N 17.854052 23.782997 19.977761 -0.175475 N 14.608028 15.176107 31.618704 -0.245003 N 7.815184 20.526014 6.104221 -0.241674 N 5.471552 6.959517 2.058796 -0.295090 N 9.651337 14.177545 0.730723 -0.169940 O 9.391139 23.222130 8.333796 -0.532962 O 8.437077 23.707978 6.407997 -0.586041 O 12.723895 8.001924 10.224080 -0.560277 O 10.693977 8.081505 9.420058 -0.567952 O 10.802855 20.520185 9.012001 -0.567562 O 12.980403 20.467976 9.692851 -0.607469 O 8.817226 11.226720 6.145783 -0.579959 O 10.276921 10.635187 7.680906 -0.607973 O 13.305190 3.141414 4.786728 -0.542563 O 14.643090 2.380327 6.733686 -0.514211 O 14.788875 15.542331 5.099949 -0.540738 O 12.985939 16.392122 3.661173 -0.543774 O 18.289561 2.122070 27.225296 -0.532962 O 0.789823 1.636222 25.299497 -0.586041 O 14.956805 17.342276 29.115580 -0.560277 O 16.986723 17.262695 28.311558 -0.567952 O 16.877845 4.824015 27.903501 -0.567562 O 14.700297 4.876224 28.584351 -0.607469 O 0.409674 14.117480 25.037283 -0.579959 O 17.403779 14.709013 26.572406 -0.607973 O 14.375510 22.202786 23.678228 -0.542563 O 13.037610 22.963873 25.625186 -0.514211 O 12.891825 9.801869 23.991449 -0.540738 O 14.694761 8.952078 22.552673 -0.543774 O 9.062661 10.550030 10.557704 -0.532962 O 10.016723 11.035878 12.483503 -0.586041 O 5.729905 20.674024 8.667420 -0.560277 O 7.759823 20.753605 9.471442 -0.567952 O 7.650945 7.848085 9.879499 -0.567562 O 5.473397 7.795876 9.198649 -0.607469 O 9.636574 23.898820 12.745717 -0.579959 O 8.176879 23.307287 11.210594 -0.607973 O 5.148610 15.813514 14.104772 -0.542563 O 3.810710 15.052427 12.157814 -0.514211 O 3.664925 2.870231 13.791551 -0.540738 O 5.467861 3.720022 15.230327 -0.543774 O 0.164239 14.794170 29.449204 -0.532962 O 17.663977 14.308322 31.375003 -0.586041 O 3.496995 4.670176 27.558920 -0.560277 O 1.467077 4.590595 28.362942 -0.567952 O 1.575955 17.496115 28.770999 -0.567562 O 3.753503 17.548324 28.090149 -0.607469 O 18.044126 1.445380 31.637217 -0.579959 O 1.050021 2.036913 30.102094 -0.607973 O 4.078290 9.530686 32.996272 -0.542563 O 5.416190 10.291773 31.049314 -0.514211 O 5.561975 22.473969 32.683051 -0.540738 O 3.759039 21.624178 34.121827 -0.543774 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 9.722569 21.981532 10.350653 1.017928 192.074277 0.41223290E+04 0.15520381E+06 25.498667 20.184064 0.462501 1.878113 0.998470 76.781698 207.199531 0.438976 0.370600 -1.200598 -0.043256 0.048764 -0.112127 0.129698 0.057243 0.020141 0.064005 0.033466 -0.161959 -0.094936 -0.011569 0.106504 33.916292 20.015621 -4.298870 -3.695854 36.077588 -1.177182 45.655667 0.000002 2 Cd 7.113940 22.229144 7.587582 0.838803 163.633820 0.41063707E+04 0.15430328E+06 22.778836 19.817869 1.107545 2.036288 0.997993 79.983129 214.946773 0.454467 0.358663 -1.211641 0.033838 0.042865 0.104820 0.118194 0.038180 -0.056338 0.046926 -0.088915 -0.012894 -0.105443 0.030689 0.074754 28.212014 21.565021 1.414538 4.833003 27.483949 -5.640244 35.587071 0.000002 3 Cd 17.958131 3.362668 29.242153 1.017928 192.074277 0.41223290E+04 0.15520381E+06 25.498667 20.184064 0.462501 1.878113 0.998470 76.781697 207.199530 0.438976 0.370600 -1.200598 0.043256 -0.048764 -0.112127 0.129698 0.057243 -0.020141 -0.064005 0.033466 -0.161959 -0.094936 -0.011569 0.106504 33.916293 20.015621 -4.298870 3.695853 36.077589 1.177183 45.655668 0.000002 4 Cd 2.112960 3.115056 26.479082 0.838803 163.633821 0.41063706E+04 0.15430328E+06 22.778836 19.817869 1.107545 2.036288 0.997993 79.983129 214.946772 0.454467 0.358663 -1.211641 -0.033838 -0.042865 0.104820 0.118194 0.038180 0.056338 -0.046926 -0.088915 -0.012894 -0.105443 0.030689 0.074754 28.212014 21.565021 1.414538 -4.833003 27.483950 5.640244 35.587071 0.000002 5 Cd 8.731231 9.309432 8.540847 1.017928 192.074275 0.41223290E+04 0.15520381E+06 25.498667 20.184064 0.462501 1.878113 0.998470 76.781697 207.199530 0.438976 0.370600 -1.200598 0.043256 0.048764 0.112127 0.129698 -0.057243 0.020141 -0.064005 0.033466 -0.161959 -0.094936 -0.011569 0.106504 33.916292 20.015621 4.298870 -3.695854 36.077588 1.177182 45.655667 0.000002 6 Cd 11.339860 9.557044 11.303918 0.838803 163.633812 0.41063706E+04 0.15430328E+06 22.778835 19.817868 1.107545 2.036288 0.997993 79.983129 214.946771 0.454467 0.358663 -1.211641 -0.033838 0.042865 -0.104820 0.118194 -0.038180 -0.056338 -0.046926 -0.088915 -0.012894 -0.105443 0.030689 0.074754 28.212012 21.565019 -1.414538 4.833002 27.483948 5.640244 35.587069 0.000002 7 Cd 0.495669 16.034768 27.432347 1.017928 192.074274 0.41223289E+04 0.15520381E+06 25.498666 20.184063 0.462501 1.878113 0.998470 76.781698 207.199530 0.438976 0.370600 -1.200598 -0.043256 -0.048764 0.112127 0.129698 -0.057243 -0.020141 0.064005 0.033466 -0.161959 -0.094936 -0.011569 0.106504 33.916292 20.015621 4.298870 3.695853 36.077588 -1.177182 45.655667 0.000002 8 Cd 16.340840 15.787156 30.195418 0.838803 163.633815 0.41063706E+04 0.15430328E+06 22.778835 19.817869 1.107545 2.036288 0.997993 79.983129 214.946772 0.454467 0.358663 -1.211641 0.033838 -0.042865 -0.104820 0.118194 -0.038180 0.056338 0.046926 -0.088915 -0.012894 -0.105443 0.030689 0.074754 28.212013 21.565019 -1.414537 -4.833003 27.483949 -5.640244 35.587071 0.000002 9 H 2.758843 13.224604 23.905304 0.087205 1.359097 0.96782677E+01 0.98961012E+02 1.983551 1.786449 -0.975656 2.407306 0.997685 3.587936 10.022399 0.484423 1.236559 -0.719992 -0.033664 -0.027979 0.011663 0.045300 0.013414 -0.006344 0.003223 -0.011417 0.008229 -0.018324 0.005043 0.013281 2.110517 2.453252 0.708294 -0.337796 2.128082 -0.199017 1.750217 0.000000 10 H 3.893752 13.128296 21.902805 0.117092 1.081558 0.81868906E+01 0.80767651E+02 1.730431 1.667331 -1.049432 2.381720 0.997181 3.520720 9.852534 0.487564 1.273373 -0.710429 -0.012736 -0.023200 -0.024318 0.035942 0.013838 -0.005009 0.008218 -0.005386 0.001622 -0.018727 0.004020 0.014707 1.752711 1.681243 0.175368 -0.009342 1.758651 0.338477 1.818237 -0.000000 11 H 6.154342 16.288717 23.194984 0.126373 1.133421 0.84782899E+01 0.83187604E+02 1.704180 1.636208 -0.936617 2.440758 0.998760 3.245798 8.647980 0.527176 1.184132 -0.733795 0.025078 0.027241 -0.002847 0.037136 0.012942 -0.003981 0.009518 -0.004142 0.000586 -0.018037 0.003166 0.014871 1.719681 1.879215 0.363589 -0.152302 1.676413 0.011320 1.603415 -0.000002 12 H 4.777689 16.245632 25.189926 0.097040 1.358655 0.95861425E+01 0.97428989E+02 1.965375 1.765563 -0.937071 2.435505 0.998163 3.453413 9.503666 0.494206 1.219422 -0.725148 0.007371 0.029233 0.038585 0.048966 0.011651 -0.000303 0.009045 -0.002504 0.009098 -0.015556 0.001097 0.014459 2.095535 1.617477 0.086556 0.060941 2.108071 0.768703 2.561057 0.000001 13 H 12.889979 7.111583 15.789516 0.082943 1.431885 0.10479627E+02 0.10973219E+03 2.088084 1.886486 -0.959833 2.410287 0.997578 3.705336 10.607633 0.459330 1.273481 -0.711948 0.001795 -0.027317 -0.030569 0.041035 -0.012981 0.004078 0.008214 -0.010972 0.005064 -0.018213 0.003102 0.015111 2.212831 1.715311 0.198059 0.276785 2.338105 0.805222 2.585077 0.000000 14 H 11.557615 8.974381 15.902865 0.097266 1.024691 0.76428272E+01 0.75203556E+02 1.749192 1.669731 -1.247869 2.271354 0.994510 3.913977 11.472321 0.455042 1.367951 -0.687717 -0.019741 0.006754 -0.025450 0.032909 -0.011011 0.005785 0.003499 -0.000886 0.019856 -0.016241 0.006639 0.009602 1.805859 1.806118 -0.095444 0.483286 1.670121 0.016821 1.941338 0.000000 15 H 13.081899 9.983080 19.431797 0.127015 1.090528 0.80929193E+01 0.79554391E+02 1.745485 1.662649 -0.896717 2.462219 0.998915 3.403552 9.485698 0.486429 1.280936 -0.709878 0.001272 0.020036 0.028233 0.034644 -0.006164 0.006527 0.008094 -0.003949 0.014419 -0.014274 0.003326 0.010948 1.777130 1.617683 -0.051177 0.239497 1.673432 0.331134 2.040275 -0.000000 16 H 14.427181 7.983423 19.239104 0.094375 1.264564 0.86141648E+01 0.85697217E+02 1.910785 1.700112 -0.760996 2.514880 0.999610 3.429694 9.502125 0.489304 1.258269 -0.715657 0.031654 -0.014525 0.035736 0.049900 -0.012508 0.015157 0.001047 -0.001636 0.009715 -0.020738 0.001810 0.018928 2.088069 2.291952 -0.179176 0.869045 1.585458 -0.192776 2.386797 0.000000 17 H 8.258076 21.299266 13.054026 0.096385 1.247311 0.90398286E+01 0.90906711E+02 1.876479 1.728677 -1.032240 2.387283 0.997433 3.501476 9.712839 0.491328 1.239649 -0.719247 -0.029263 0.040779 0.005763 0.050522 -0.013255 -0.013243 0.001678 0.002307 -0.008817 -0.017373 -0.002947 0.020320 1.985444 1.687090 -0.490847 0.041440 2.680867 -0.103312 1.588373 -0.000000 18 H 7.905608 19.626548 14.667361 0.136955 1.009799 0.73420293E+01 0.69212435E+02 1.553248 1.502984 -0.846543 2.490311 0.999578 3.046876 7.852539 0.563137 1.153783 -0.741572 -0.025832 0.003135 0.025731 0.036595 -0.009856 -0.011946 -0.002046 0.000960 -0.003965 -0.016401 0.001581 0.014820 1.562657 1.552924 -0.003109 -0.322611 1.486295 -0.035816 1.648752 -0.000002 19 H 10.871134 17.538186 12.974682 0.135872 1.034033 0.74348507E+01 0.70291518E+02 1.573402 1.508365 -0.918310 2.455432 0.999179 3.078611 7.939814 0.564551 1.147551 -0.742750 0.020783 -0.030313 -0.004651 0.037047 -0.009582 -0.012013 -0.001255 -0.002939 -0.012943 -0.016716 0.001706 0.015010 1.597120 1.454623 -0.278507 -0.023993 1.884123 -0.072623 1.452612 0.000000 20 H 11.216220 19.317349 11.520037 0.096579 1.200468 0.85281479E+01 0.84896001E+02 1.851566 1.693233 -1.098131 2.355119 0.996395 3.579564 10.023177 0.488049 1.260695 -0.713061 0.039765 -0.004041 -0.028337 0.048996 -0.012179 -0.008907 -0.000250 -0.000109 -0.010827 -0.014682 -0.001366 0.016048 1.945170 2.016453 0.041964 -0.663568 1.496052 -0.068835 2.323006 0.000000 21 H 5.674544 12.674634 20.667301 0.110984 1.134983 0.81973886E+01 0.79540859E+02 1.685806 1.589302 -0.855154 2.470392 0.999127 3.246976 8.527240 0.546289 1.155497 -0.740304 -0.015415 -0.031759 0.011321 0.037073 0.006921 -0.009360 0.003378 -0.021954 -0.008224 -0.018051 0.003672 0.014379 1.741779 1.812091 0.345191 -0.386583 1.832520 -0.187294 1.580728 -0.000001 22 H 6.968155 12.507363 18.781929 0.126919 1.120601 0.81944076E+01 0.79380675E+02 1.667517 1.587610 -0.897685 2.461312 0.998978 3.162615 8.256618 0.548160 1.153457 -0.741789 -0.004173 -0.032410 -0.018168 0.037389 0.009963 -0.008139 0.006013 -0.021877 0.002922 -0.019894 0.004928 0.014966 1.702024 1.510632 -0.068395 -0.205144 1.938978 0.378495 1.656463 -0.000001 23 H 8.195333 16.263373 19.348674 0.123854 1.130964 0.82581018E+01 0.80322701E+02 1.689712 1.601457 -0.934330 2.440482 0.998675 3.217990 8.476698 0.540713 1.164613 -0.738439 0.018818 0.031023 -0.004186 0.036524 0.008257 -0.008779 0.007119 -0.017126 -0.025036 -0.019006 0.002393 0.016613 1.745951 1.733912 0.376240 -0.325290 1.850978 -0.192539 1.652962 -0.000004 24 H 6.824215 16.466127 21.143367 0.115701 1.162560 0.85925261E+01 0.84722738E+02 1.748480 1.656064 -0.843419 2.482395 0.999153 3.286471 8.822553 0.518994 1.196919 -0.730690 0.000366 0.033709 0.016497 0.037531 0.008640 -0.009281 0.005443 -0.017075 -0.011870 -0.018191 0.003912 0.014279 1.786015 1.559226 -0.080857 -0.239014 1.964965 0.397890 1.833853 -0.000003 25 H 9.948444 13.097883 19.760509 0.129734 1.126369 0.82033000E+01 0.79738520E+02 1.695044 1.604906 -0.890876 2.464961 0.999164 3.185760 8.417197 0.535162 1.177448 -0.735666 -0.003621 0.013921 0.036430 0.039167 -0.008969 0.004329 0.002581 -0.009972 0.047352 -0.018886 0.002370 0.016517 1.731355 1.576615 -0.265151 -0.172974 1.638093 0.341688 1.979357 -0.000002 26 H 11.402603 11.288307 19.703835 0.124158 1.036348 0.72674509E+01 0.68555247E+02 1.598856 1.505955 -0.783892 2.515338 0.999722 3.123403 8.137644 0.554849 1.170235 -0.736575 0.014128 -0.011748 0.035478 0.039954 -0.009846 0.004024 0.001819 -0.005970 0.039694 -0.017511 0.003590 0.013921 1.646266 1.614455 -0.306669 0.339102 1.494735 -0.213665 1.829609 -0.000000 27 H 10.826844 10.948694 15.744176 0.113168 0.995870 0.70088719E+01 0.67338574E+02 1.711609 1.595105 -1.169185 2.326658 0.995128 3.662076 10.529730 0.468305 1.361325 -0.690087 0.003543 -0.015747 -0.032758 0.036519 -0.008380 0.003139 0.002860 -0.008058 0.028874 -0.014826 0.004395 0.010431 1.788759 1.510946 -0.267525 -0.146154 1.825546 0.400551 2.029786 0.000000 28 H 9.372685 12.758270 15.797072 0.122765 1.032591 0.72967882E+01 0.70344080E+02 1.715896 1.598410 -1.065198 2.381016 0.996700 3.520404 9.921547 0.483876 1.313034 -0.700997 -0.016022 0.008124 -0.031391 0.036168 -0.010904 0.003280 0.000895 0.002327 0.022998 -0.015159 0.005700 0.009459 1.799591 1.564759 -0.277932 0.371318 1.681387 -0.235064 2.152628 0.000000 29 H 10.817618 14.968285 16.556511 0.126169 1.130352 0.81599580E+01 0.79621712E+02 1.726238 1.620000 -1.011269 2.403504 0.998422 3.295750 8.872682 0.520462 1.206072 -0.727501 0.033130 -0.017264 0.005954 0.037829 -0.006531 -0.005396 -0.008060 0.025828 -0.024327 -0.018563 -0.000433 0.018996 1.807123 1.879083 -0.408251 0.160882 2.042029 -0.308584 1.500257 -0.000002 30 H 11.149786 16.711965 15.094309 0.116521 1.183616 0.88018455E+01 0.87403745E+02 1.778545 1.683582 -0.834647 2.486689 0.999230 3.309222 8.946321 0.510768 1.207609 -0.728289 0.038544 0.006661 -0.007705 0.039867 -0.003947 -0.004245 -0.011087 0.016130 -0.030496 -0.019251 0.005030 0.014221 1.814120 2.077969 0.251926 -0.222920 1.743202 -0.224254 1.621190 -0.000001 31 H 7.185910 17.619288 15.305893 0.120446 1.142587 0.85504735E+01 0.84457282E+02 1.741092 1.662007 -0.978709 2.420309 0.998025 3.348703 9.086006 0.511861 1.211454 -0.726310 -0.036223 0.020084 -0.007894 0.042163 -0.007994 -0.005901 -0.009905 0.013184 -0.025042 -0.018814 0.004204 0.014610 1.774009 1.811802 -0.256714 0.138847 1.882767 -0.281874 1.627458 -0.000001 32 H 6.883267 15.840125 16.836105 0.138704 1.009994 0.72227333E+01 0.68884661E+02 1.650741 1.562782 -0.903330 2.468825 0.999135 3.240966 8.844461 0.506476 1.268021 -0.712970 -0.039056 -0.005943 0.007966 0.040301 -0.003680 -0.003181 -0.007427 0.018135 -0.039419 -0.017571 0.001106 0.016465 1.712204 1.976202 0.129666 -0.359744 1.433136 -0.197590 1.727274 -0.000001 33 H 11.679410 24.376052 8.482284 0.128770 1.094904 0.77096819E+01 0.74676838E+02 1.737793 1.610984 -0.875801 2.476911 0.999257 3.296163 9.040856 0.500933 1.262342 -0.714354 0.010701 -0.024283 0.030227 0.040222 0.002245 0.010515 -0.008101 0.003028 0.005926 -0.014047 0.000823 0.013224 1.819388 1.446427 0.030061 0.085964 2.006387 -0.579483 2.005350 0.000001 34 H 13.227684 0.714706 8.074227 0.129332 1.078716 0.77162742E+01 0.73602775E+02 1.624827 1.540637 -0.825238 2.499496 0.999663 3.074526 7.953902 0.556667 1.153518 -0.742092 0.034457 -0.002416 0.025377 0.042862 0.000369 0.014096 -0.007225 0.007583 0.007436 -0.014788 -0.002902 0.017690 1.641998 1.892214 0.131584 0.379940 1.424979 -0.012329 1.608802 0.000003 35 H 11.061208 2.025002 4.991134 0.110218 1.082650 0.77771923E+01 0.76691643E+02 1.799457 1.670708 -1.347600 2.230796 0.994612 3.869036 11.271942 0.461500 1.345889 -0.692032 -0.004133 0.018188 -0.032471 0.037447 0.002856 0.005668 -0.003891 0.005383 0.009614 -0.008696 0.000653 0.008043 1.889190 1.469274 0.033293 0.129237 2.023768 -0.564002 2.174529 -0.000000 36 H 9.304406 0.463799 5.478535 0.128881 1.093479 0.78540235E+01 0.76567417E+02 1.736469 1.626708 -1.030090 2.399738 0.997871 3.412055 9.444813 0.497274 1.263451 -0.712902 -0.035918 0.000634 -0.019881 0.041058 -0.000037 0.009842 -0.006341 0.016233 -0.002413 -0.012952 -0.002334 0.015286 1.785647 1.971335 0.162073 0.458428 1.563156 -0.031204 1.822450 0.000000 37 H 10.926495 3.996780 6.963407 0.110954 1.185248 0.89275012E+01 0.90361076E+02 1.869129 1.761492 -1.189829 2.313489 0.995205 3.688879 10.593251 0.464293 1.303355 -0.703499 -0.030036 -0.016868 -0.014601 0.037415 0.005978 -0.001292 0.008238 0.018568 -0.016592 -0.015302 0.001422 0.013880 1.935953 1.886716 0.352813 0.348170 2.136889 0.419656 1.784254 0.000000 38 H 10.380263 5.857045 8.236694 0.111139 1.168063 0.89195373E+01 0.90104229E+02 1.836177 1.750283 -1.228102 2.296997 0.994820 3.664584 10.453933 0.470758 1.287969 -0.706813 -0.036688 0.008112 0.010007 0.038883 0.002132 -0.005711 0.006036 0.015750 -0.020125 -0.013124 0.000222 0.012901 1.853975 2.266380 -0.287968 -0.051965 1.657984 0.131924 1.637560 0.000001 39 H 14.176209 6.739023 8.705203 0.122461 1.152152 0.82836812E+01 0.80252181E+02 1.675093 1.577023 -0.981258 2.417974 0.998535 3.188434 8.253287 0.561550 1.125860 -0.748255 0.030056 0.024447 0.014794 0.041472 0.005845 0.002648 0.006039 0.017903 -0.044946 -0.017291 -0.001448 0.018739 1.714386 1.848940 0.338733 0.173488 1.746582 0.303957 1.547637 0.000002 40 H 14.803638 4.807795 7.428138 0.132836 1.132754 0.80536338E+01 0.77696689E+02 1.681886 1.575942 -0.892957 2.468635 0.999342 3.126352 8.150987 0.549004 1.156431 -0.741149 0.044016 -0.006073 -0.007160 0.045006 0.003597 -0.000789 0.006820 0.027318 -0.034079 -0.016920 -0.002885 0.019805 1.725595 2.258848 -0.178841 -0.200648 1.500356 0.136759 1.417580 0.000000 41 H 12.495068 11.818000 7.106982 0.121955 1.154870 0.82609784E+01 0.80259597E+02 1.700124 1.592013 -1.007350 2.406990 0.998243 3.227761 8.463784 0.547958 1.150517 -0.741596 0.017523 -0.027476 0.022469 0.039583 -0.004298 0.010742 -0.009056 0.009520 -0.029080 -0.017229 -0.000679 0.017908 1.752762 1.533283 -0.148300 0.162609 2.029065 -0.485838 1.695939 0.000001 42 H 13.838505 13.566750 6.389105 0.123852 1.134645 0.82236023E+01 0.79717768E+02 1.676846 1.586871 -0.908270 2.453262 0.999141 3.182233 8.305020 0.550251 1.148292 -0.742776 0.040392 -0.004313 0.011760 0.042289 -0.004434 0.010588 -0.008156 0.014467 -0.024967 -0.015864 -0.002736 0.018600 1.695324 2.205218 0.113093 0.158810 1.484361 -0.046669 1.396393 0.000002 43 H 10.688441 15.219192 4.522625 0.108226 1.043375 0.75249222E+01 0.74018130E+02 1.798221 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12.417656 4.480153 -0.764938 10.824417 1.345719 10.170049 0.000001 721 O 1.575955 17.496115 28.770999 -0.567562 41.981348 0.58907315E+03 0.14509969E+05 9.659656 7.574267 0.268438 2.128498 0.996275 28.246101 75.524968 0.680872 0.365210 -1.132420 0.033595 0.015234 0.002415 0.036966 0.027746 0.034721 -0.041446 0.045028 -0.069298 -0.076727 0.024766 0.051961 11.250644 14.022915 4.958638 3.357443 9.831735 2.721277 9.897283 0.000002 722 O 3.753503 17.548324 28.090149 -0.607469 32.814907 0.50215986E+03 0.11864985E+05 8.014858 6.825012 0.675169 2.219278 0.999673 28.978310 75.465958 0.745220 0.347853 -1.148245 0.003902 0.028920 0.018666 0.034642 -0.057733 -0.065181 -0.069922 0.065990 0.026990 -0.133119 0.048406 0.084713 8.971493 8.894344 -1.671918 -2.814778 7.371201 3.120695 10.648934 0.000005 723 O 18.044126 1.445380 31.637217 -0.579959 36.358244 0.56029105E+03 0.13602548E+05 8.699334 7.335259 0.687682 2.247782 0.998059 28.468002 75.086399 0.700569 0.360121 -1.138631 0.008205 -0.012955 -0.013420 0.020377 0.043516 -0.034602 0.089229 0.068235 -0.018320 -0.127428 0.055574 0.071854 9.736066 11.794734 -2.037619 -3.981666 7.987304 -0.212154 9.426161 0.000001 724 O 1.050021 2.036913 30.102094 -0.607973 44.470251 0.60629072E+03 0.15014393E+05 10.019951 7.597044 0.318096 2.123223 0.997828 29.002354 77.289825 0.692851 0.356977 -1.140990 -0.029068 -0.020294 0.037142 0.051345 0.025993 0.030879 -0.039197 -0.084475 0.109255 -0.082455 0.012156 0.070299 13.137869 6.914647 -0.874668 -0.193072 15.804552 -8.608768 16.694408 0.000001 725 O 4.078290 9.530686 32.996272 -0.542563 26.940595 0.44657282E+03 0.10227746E+05 7.062839 6.519803 0.599012 2.243142 0.998587 26.926973 68.625121 0.749222 0.356950 -1.142962 -0.005069 0.001135 0.046783 0.047070 0.008680 -0.027728 -0.041565 0.024781 0.272315 -0.068680 -0.038922 0.107602 7.438657 5.758600 -0.229203 0.426387 5.563437 -0.792397 10.993934 -0.000004 726 O 5.416190 10.291773 31.049314 -0.514211 24.122776 0.38041171E+03 0.83859800E+04 6.562636 6.007602 0.464799 2.214296 0.998837 25.998516 65.408633 0.780956 0.355779 -1.141739 0.033130 0.013360 -0.013251 0.038101 0.017999 -0.032546 -0.019277 0.038094 -0.024770 -0.033290 -0.019928 0.053218 6.803816 9.365673 1.085682 -0.713277 5.975574 -0.029522 5.070202 0.000003 727 O 5.561975 22.473969 32.683051 -0.540738 25.814906 0.41286908E+03 0.92814565E+04 6.864749 6.243680 0.436143 2.189489 0.998758 26.755486 67.778360 0.769489 0.354079 -1.144123 0.038458 0.009718 0.001118 0.039683 0.036054 -0.010750 -0.011653 0.102699 -0.074410 -0.052688 -0.024325 0.077014 7.274268 10.548504 0.884018 1.011096 5.735486 0.389123 5.538814 0.000004 728 O 3.759039 21.624178 34.121827 -0.543774 29.465977 0.48041976E+03 0.11214626E+05 7.611901 6.847767 0.561341 2.240816 0.998458 26.807112 69.152506 0.716859 0.366023 -1.134913 -0.009288 -0.008827 0.025485 0.028524 0.019564 -0.031909 -0.030353 0.040793 0.146258 -0.056077 -0.018464 0.074541 8.179534 6.240290 -0.057226 -0.133420 5.918673 -0.894619 12.379639 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000006 The total net atomic charge of the unit cell is -0.000006 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= 1744036 The rms potential error without charges in kcal/mol is= 4.57655 The rms potential error with partial charges in kcal/mol is= 1.13821 The RRMSE value at monopole order= 0.24870 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.14439 The RRMSE value at monopole order with cloud penetration is= 0.25005 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.37173 The RRMSE value at dipole order= 0.08122 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.37050 The RRMSE value at dipole order with cloud penetration= 0.08096 ****************************************************** 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.