104 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.335000 0.000000 0.000000 }, { -4.312592 9.392219 0.000000 }, { 4.492492 3.746303 15.977890 }] Ag 8.592545 4.672372 4.925185 0.502163 Ag 8.462918 10.899192 12.914130 0.502668 H 4.396714 7.534696 8.116768 0.114735 H 3.616899 9.558918 8.950814 0.117966 H 11.099651 2.061071 7.308287 0.115006 H 7.552416 9.431712 6.453470 0.116133 H 8.492134 5.181692 8.500237 0.118413 H 1.836190 6.646375 9.259187 0.106984 H 11.441497 2.688799 9.649048 0.113192 H -0.619141 10.125343 8.838969 0.124478 H 4.925153 2.375425 7.739690 0.130823 H 2.487326 8.883604 5.569892 0.122876 H 1.260429 7.243525 6.718703 0.114147 H 2.633309 6.593838 11.438571 0.116666 H 4.089051 8.297917 12.072894 0.121090 H 7.149399 6.332931 10.289761 0.123331 H 5.691909 4.604791 9.681004 0.127403 H 3.930966 0.379361 0.127823 0.114125 H 1.765997 0.243373 0.961869 0.119019 H 1.547178 9.710437 15.297232 0.114251 H 3.703711 9.858461 14.442415 0.116007 H 3.465671 7.031616 0.511292 0.118362 H 3.669797 3.076989 1.270242 0.106294 H 6.961868 5.391537 1.660103 0.113681 H -0.516374 3.856633 0.850024 0.124592 H 13.332596 5.798292 15.728635 0.130154 H 6.400849 5.297997 13.558837 0.123234 H 7.379357 7.097349 14.707648 0.114221 H 4.050166 2.374510 3.449626 0.117448 H -1.203603 9.732705 4.083949 0.122608 H 1.859154 7.771476 2.300816 0.122582 H 7.134060 0.424910 1.692059 0.127873 C 6.583639 7.037650 6.713909 0.287638 C 6.049635 8.293252 7.206028 0.061313 C 4.875605 8.327696 7.953794 -0.125951 C 4.416381 9.528721 8.457097 -0.111387 C 5.142808 10.702429 8.230211 0.007260 C 6.308185 10.661605 7.472859 -0.116523 C 6.763400 9.459175 6.963164 -0.107468 C 8.900239 2.615163 8.742942 0.320829 C 9.850743 3.755198 8.986924 0.013720 C 9.391112 5.041308 8.738308 -0.170069 C 10.261152 6.124256 8.842164 0.010914 C 1.241315 5.919793 9.229948 -0.169563 C 1.689901 4.639440 9.579224 0.007520 C 11.148329 3.556705 9.437820 -0.159567 C 9.714993 7.506936 8.594827 0.309629 C 0.235029 8.530583 7.901386 0.002565 C 0.020867 9.880635 8.191864 -0.102311 C 0.740739 10.859738 7.536771 -0.104343 C 1.668265 10.469106 6.559723 0.036814 C 1.870369 9.128111 6.236170 -0.123930 C 1.139054 8.152369 6.921622 -0.136672 C 6.797689 2.087921 5.908624 0.316119 C 3.099179 4.341495 10.011746 0.293765 C 4.005930 5.460546 10.457050 0.005797 C 3.539991 6.550569 11.195548 -0.133124 C 4.399524 7.566032 11.571188 -0.128380 C 5.740411 7.478939 11.187719 0.036013 C 6.236059 6.384446 10.505463 -0.114781 C 5.366614 5.359433 10.139569 -0.107092 C 6.622760 8.596406 11.499287 0.318670 C 5.475130 11.737860 14.702854 0.288888 C 4.111238 11.699213 15.194973 0.059628 C -0.902455 9.005471 -0.035151 -0.123935 C -2.185545 8.921640 0.468152 -0.112940 C -2.949061 7.771714 0.241266 0.006737 C 2.066819 10.475982 15.461804 -0.115086 C 3.349513 10.564043 14.952109 -0.107372 C 5.968369 7.731701 0.753997 0.320990 C 5.328957 6.392190 0.997979 0.011814 C 3.968374 6.273224 0.749363 -0.168528 C 3.347266 5.030659 0.853219 0.010466 C 4.081869 3.920786 1.241003 -0.169348 C 5.432612 4.047387 1.590279 0.008648 C 6.050801 5.295801 1.448875 -0.160768 C 1.862815 4.950031 0.605882 0.309953 C 5.781828 7.492147 15.890331 0.002366 C -0.026926 3.377120 0.202919 -0.102898 C 3.876167 6.060657 15.525716 -0.102917 C 4.618202 5.380745 14.548668 0.035682 C 5.921202 5.756648 14.225115 -0.124174 C 6.502772 6.828409 14.910567 -0.135882 C 4.040244 4.216541 13.897569 0.315889 C 6.291442 2.890994 2.022801 0.293972 C 5.652843 1.600001 2.468105 0.004763 C 4.467827 1.568593 3.206603 -0.131793 C -0.408928 9.755955 3.582243 -0.130911 C 0.229746 8.573728 3.198774 0.034868 C 1.431220 8.580003 2.516518 -0.111688 C 1.999926 9.797853 2.150624 -0.108743 C -0.417597 7.305572 3.510342 0.317267 N 7.061213 6.079333 6.332038 -0.391991 N 7.455192 2.871097 5.431364 -0.375414 N 7.273386 9.488698 11.735760 -0.390277 N 6.545309 11.703737 14.320983 -0.392794 N 13.937874 3.292212 13.420309 -0.374891 N -0.956998 6.341962 3.746815 -0.388517 O 7.701469 2.766730 8.892654 -0.404877 O 8.576284 7.782483 8.938032 -0.414926 O 3.522436 3.204621 9.987939 -0.425610 O 5.330406 8.757871 0.903709 -0.404444 O 1.137244 5.869884 0.949087 -0.415183 O 7.501225 2.980743 1.998994 -0.425957 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 Ag 8.592545 4.672372 4.925185 0.502163 199.987738 0.43897817E+04 0.16694466E+06 27.181161 21.977814 1.096715 2.026197 0.999826 82.408776 219.416666 0.390319 0.412627 -1.175412 -0.069675 0.025281 0.010163 0.074813 0.074218 -0.000146 -0.058440 -0.080616 0.056041 -0.102108 -0.003631 0.105739 31.705000 24.156028 10.550521 -5.495086 41.484720 -7.938686 29.474251 0.008462 2 Ag 8.462918 10.899192 12.914130 0.502668 199.891680 0.43861004E+04 0.16676856E+06 27.171964 21.967547 1.096037 2.026105 0.999831 82.386592 219.329081 0.390440 0.412587 -1.175448 -0.052502 0.052362 0.009991 0.074820 0.079106 0.052957 0.025043 -0.059405 0.057336 -0.102089 -0.003992 0.106080 31.697426 30.457490 13.448936 4.921176 35.171101 8.309625 29.463686 0.008459 3 H 4.396714 7.534696 8.116768 0.114735 1.132531 0.85421177E+01 0.85741660E+02 1.833345 1.739960 -1.169938 2.328262 0.994680 3.662479 10.565887 0.459130 1.329059 -0.698196 -0.022075 -0.031411 0.007749 0.039166 0.006866 -0.008868 0.007218 -0.006799 -0.028370 -0.018041 0.005496 0.012545 1.863947 1.831725 0.393968 -0.114918 2.206744 -0.217572 1.553370 0.000089 4 H 3.616899 9.558918 8.950814 0.117966 1.171734 0.91527233E+01 0.93428221E+02 1.874087 1.800879 -1.209360 2.310500 0.994462 3.699743 10.747732 0.451574 1.328770 -0.698547 -0.035868 0.000321 0.020529 0.041329 0.007325 -0.014693 0.004537 0.008627 -0.014372 -0.018614 0.001177 0.017437 1.892490 2.273509 -0.018405 -0.352888 1.672819 -0.019180 1.731142 0.000062 5 H 11.099651 2.061071 7.308287 0.115006 1.211408 0.92575224E+01 0.94074693E+02 1.869269 1.776464 -1.034476 2.385870 0.997968 3.554208 10.057890 0.471497 1.278348 -0.710529 0.025484 0.029522 -0.007088 0.039639 0.008261 -0.013348 -0.003293 0.001987 -0.032334 -0.018122 -0.000891 0.019013 1.895237 1.747902 0.347573 -0.087537 2.379745 0.031209 1.558064 0.000642 6 H 7.552416 9.431712 6.453470 0.116133 1.012536 0.72366261E+01 0.69501495E+02 1.685416 1.588447 -0.915865 2.448685 0.998255 3.451274 9.654590 0.487761 1.307497 -0.702933 0.035001 0.001008 -0.017719 0.039244 0.001794 -0.014295 0.002318 -0.006085 -0.022876 -0.018663 0.007191 0.011472 1.723340 2.086756 -0.081388 -0.458005 1.408586 0.052212 1.674678 0.000012 7 H 8.492134 5.181692 8.500237 0.118413 1.026945 0.75696304E+01 0.74883128E+02 1.806859 1.701688 -1.518875 2.157622 0.991624 4.025617 12.134876 0.431599 1.434553 -0.674339 -0.039791 0.006210 -0.005653 0.040668 -0.002480 0.005473 -0.001012 0.015578 -0.030914 -0.011552 -0.003019 0.014571 1.864081 2.384073 -0.203734 0.200005 1.727091 -0.060977 1.481080 0.000889 8 H 1.836190 6.646375 9.259187 0.106984 1.118979 0.82997166E+01 0.82747578E+02 1.801209 1.696762 -1.386529 2.210259 0.993268 3.864068 11.125850 0.472285 1.300798 -0.701649 0.023155 0.029238 0.000224 0.037297 0.008175 -0.002268 0.000638 -0.007254 -0.030994 -0.011047 -0.003083 0.014130 1.851986 2.034915 0.425928 0.183288 2.016286 -0.097185 1.504755 0.000446 9 H 11.441497 2.688799 9.649048 0.113192 1.117214 0.84231877E+01 0.85125036E+02 1.869112 1.763418 -1.527768 2.148117 0.991794 4.046035 12.113257 0.437784 1.384412 -0.684022 0.012073 -0.035083 0.009439 0.038284 -0.001462 0.000684 -0.004192 -0.019935 -0.022979 -0.008520 -0.006184 0.014704 1.921813 1.733204 -0.167755 0.153959 2.453608 -0.130411 1.578627 0.000976 10 H -0.619141 10.125343 8.838969 0.124478 1.137021 0.83594333E+01 0.83861329E+02 1.864848 1.738964 -1.331476 2.253784 0.993747 3.774831 11.060786 0.450076 1.356549 -0.691272 -0.025206 0.012591 0.029002 0.040435 -0.004329 -0.010304 -0.000648 -0.000662 0.007168 -0.011417 0.000055 0.011362 1.921780 2.059451 -0.184065 -0.542362 1.771905 0.211592 1.933984 0.000102 11 H 4.925153 2.375425 7.739690 0.130823 1.120089 0.81204860E+01 0.80098536E+02 1.797831 1.681128 -1.028040 2.409039 0.997243 3.416381 9.618009 0.475787 1.305122 -0.704756 -0.004623 0.040899 0.014482 0.043633 0.000031 -0.006611 -0.001125 -0.023996 -0.026651 -0.014885 -0.001609 0.016494 1.847281 1.543525 -0.115835 -0.101151 2.453013 0.296090 1.545305 0.000245 12 H 2.487326 8.883604 5.569892 0.122876 1.079074 0.81633249E+01 0.80336055E+02 1.729174 1.667475 -0.866147 2.477042 0.998858 3.384620 9.405883 0.487281 1.277271 -0.711133 0.028952 -0.014344 -0.029229 0.043569 -0.001216 -0.017894 0.003091 -0.013550 -0.020071 -0.023093 0.008271 0.014822 1.740733 1.761986 -0.100521 -0.334152 1.474478 0.124253 1.985734 0.000131 13 H 1.260429 7.243525 6.718703 0.114147 1.225422 0.95448378E+01 0.97490693E+02 1.867294 1.791451 -1.041408 2.381929 0.997693 3.541223 9.963831 0.475597 1.260877 -0.714789 0.009378 -0.036923 -0.011199 0.039708 -0.006083 -0.014050 0.008420 -0.012213 -0.015759 -0.018610 -0.000872 0.019481 1.881496 1.531182 -0.043751 -0.042928 2.453122 0.044207 1.660184 0.000319 14 H 2.633309 6.593838 11.438571 0.116666 1.143748 0.85810535E+01 0.84798302E+02 1.740305 1.664560 -0.975154 2.416788 0.998243 3.345090 9.065461 0.511882 1.210847 -0.726716 -0.038847 0.004167 0.012821 0.041120 -0.002285 -0.010762 0.009219 0.008163 -0.030539 -0.018088 0.001625 0.016463 1.761120 2.286171 0.056540 -0.084366 1.421447 0.045327 1.575742 0.000184 15 H 4.089051 8.297917 12.072894 0.121090 0.986954 0.70619728E+01 0.66630020E+02 1.589587 1.518647 -0.737107 2.532630 0.999852 3.203516 8.550484 0.530082 1.224670 -0.722905 -0.017633 0.030496 0.021437 0.041237 0.000300 -0.006370 0.011030 0.003938 -0.030316 -0.017688 0.005990 0.011698 1.607589 1.380764 -0.158099 -0.137931 1.783161 0.373090 1.658843 0.000096 16 H 7.149399 6.332931 10.289761 0.123331 1.113390 0.79716676E+01 0.78618253E+02 1.806008 1.672806 -1.167547 2.324758 0.996593 3.625738 10.356610 0.471801 1.316356 -0.700113 0.037677 -0.006432 -0.009260 0.039327 -0.004510 0.004651 0.010502 0.006762 -0.027566 -0.017297 0.007029 0.010268 1.878709 2.560427 -0.038697 -0.396595 1.494594 0.036744 1.581107 0.000418 17 H 5.691909 4.604791 9.681004 0.127403 1.051509 0.76194992E+01 0.74582116E+02 1.760824 1.653444 -1.310138 2.266378 0.994694 3.649664 10.514711 0.465065 1.345501 -0.693666 0.014876 -0.032658 -0.018536 0.040391 0.000144 -0.001155 0.011397 0.000835 -0.004556 -0.012091 0.001197 0.010894 1.805864 1.709668 -0.253516 -0.202602 2.089198 0.421627 1.618727 0.000129 18 H 3.930966 0.379361 0.127823 0.114125 1.131571 0.85298997E+01 0.85568308E+02 1.830622 1.737393 -1.159636 2.332320 0.994889 3.658878 10.544287 0.460101 1.327039 -0.698625 0.019621 0.033236 0.008047 0.039425 0.006970 -0.010337 0.004913 -0.006287 -0.028903 -0.018126 0.005505 0.012621 1.861184 1.839834 0.398343 0.149503 2.192556 0.194830 1.551162 0.000089 19 H 1.765997 0.243373 0.961869 0.119019 1.167083 0.91060521E+01 0.92818216E+02 1.868025 1.795440 -1.214549 2.309261 0.994327 3.689306 10.704102 0.452647 1.327526 -0.698823 -0.015060 0.032040 0.020363 0.040842 0.001380 -0.010102 0.011556 -0.016479 -0.014108 -0.018413 0.000979 0.017434 1.886253 1.785690 -0.238286 -0.129024 2.147236 0.326784 1.725833 0.000061 20 H 1.547178 9.710437 15.297232 0.114251 1.212960 0.92714746E+01 0.94242834E+02 1.869956 1.777098 -1.025714 2.389046 0.997979 3.557125 10.064371 0.471738 1.277337 -0.710738 -0.016214 -0.035890 -0.006989 0.039997 0.004713 -0.002605 0.013450 -0.013732 -0.032278 -0.018107 -0.000846 0.018952 1.895945 2.006930 0.466437 -0.065030 2.122264 0.066501 1.558642 0.000642 21 H 3.703711 9.858461 14.442415 0.116007 1.013885 0.72487170E+01 0.69645469E+02 1.686656 1.589567 -0.914473 2.449374 0.998256 3.453975 9.663530 0.487693 1.307156 -0.702991 0.013449 -0.032328 -0.017901 0.039324 0.003434 -0.008124 0.012096 0.001361 -0.022981 -0.018757 0.007207 0.011550 1.724640 1.589660 -0.310532 -0.238868 1.908317 0.394833 1.675943 0.000012 22 H 3.465671 7.031616 0.511292 0.118362 1.026773 0.75699935E+01 0.74912817E+02 1.809178 1.703675 -1.533602 2.151971 0.991467 4.030750 12.165828 0.430463 1.437836 -0.673727 -0.022221 0.033532 -0.005669 0.040625 -0.007501 0.003222 -0.004636 -0.006595 -0.030117 -0.011339 -0.003171 0.014510 1.866602 1.998869 -0.382814 0.139143 2.118185 -0.156634 1.482751 0.000883 23 H 3.669797 3.076989 1.270242 0.106294 1.122358 0.83312870E+01 0.83146387E+02 1.805127 1.700188 -1.391871 2.207433 0.993293 3.872016 11.156644 0.471696 1.301107 -0.701563 -0.017002 -0.033396 0.000131 0.037475 0.008022 -0.001675 0.001821 -0.007930 -0.031516 -0.011272 -0.002946 0.014219 1.856171 1.700149 0.271364 0.165416 2.360659 -0.126527 1.507704 0.000448 24 H 6.961868 5.391537 1.660103 0.113681 1.118080 0.84405353E+01 0.85447201E+02 1.879452 1.772501 -1.553210 2.138069 0.991553 4.063957 12.225436 0.433455 1.395835 -0.681796 0.036615 0.003563 0.009311 0.037948 0.006507 0.004013 0.001055 0.014894 -0.022725 -0.008423 -0.006028 0.014451 1.932817 2.471188 0.165423 0.184479 1.740812 -0.086346 1.586451 0.000971 25 H -0.516374 3.856633 0.850024 0.124592 1.132487 0.83168028E+01 0.83296197E+02 1.857222 1.732501 -1.320838 2.258468 0.993919 3.763434 11.004966 0.451872 1.353386 -0.691932 -0.022274 0.017676 0.029063 0.040660 -0.002410 -0.003661 0.009697 0.007038 0.007063 -0.011490 0.000199 0.011291 1.913638 1.953294 -0.227269 -0.415579 1.861989 0.401601 1.925631 0.000102 26 H 13.332596 5.798292 15.728635 0.130154 1.119635 0.81121852E+01 0.79949541E+02 1.792618 1.676563 -1.016251 2.413212 0.997508 3.413719 9.588192 0.478294 1.299371 -0.705946 -0.039516 -0.012840 0.014721 0.044080 0.009094 -0.001679 0.006432 0.015568 -0.026782 -0.014824 -0.001667 0.016492 1.841778 2.374565 0.268184 -0.309809 1.609609 -0.031537 1.541161 0.000245 27 H 6.400849 5.297997 13.558837 0.123234 1.076034 0.81347878E+01 0.79984270E+02 1.725917 1.664598 -0.867267 2.476756 0.998837 3.379635 9.387524 0.487690 1.277333 -0.711132 0.024836 -0.020055 -0.029208 0.043268 0.004314 -0.010374 0.014905 0.010568 -0.020286 -0.023079 0.008207 0.014872 1.737364 1.597848 -0.173884 -0.251327 1.632752 0.250894 1.981491 0.000131 28 H 7.379357 7.097349 14.707648 0.114221 1.227738 0.95697857E+01 0.97841170E+02 1.872626 1.796181 -1.052224 2.377655 0.997558 3.543977 9.987074 0.473868 1.264239 -0.714080 0.037520 0.006845 -0.011475 0.039828 0.000658 -0.013394 0.009393 0.017079 -0.016047 -0.018681 -0.000695 0.019376 1.886984 2.333646 0.322791 -0.058422 1.662854 0.020660 1.664452 0.000318 29 H 4.050166 2.374510 3.449626 0.117448 1.143373 0.85784528E+01 0.84787402E+02 1.742126 1.666083 -0.983450 2.414083 0.998197 3.342903 9.067737 0.510703 1.213432 -0.726147 -0.019772 0.033080 0.012857 0.040626 -0.004564 -0.012819 0.005804 -0.001857 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0.10834617E+05 8.896875 7.192515 -0.031420 1.963678 0.998814 29.990288 88.289595 0.599927 0.427557 -1.052048 0.008891 0.025035 0.010890 0.028712 0.026651 0.013597 -0.010133 -0.000856 -0.041006 -0.033855 0.000239 0.033616 9.809255 10.447674 -1.358965 -3.059977 12.019598 1.177151 6.960492 0.002379 36 C 4.416381 9.528721 8.457097 -0.111387 31.785834 0.45689594E+03 0.10957505E+05 8.910988 7.271683 -0.173029 1.917484 0.998992 30.249151 90.003353 0.588475 0.433994 -1.045411 0.018695 -0.005970 -0.013382 0.023754 0.000089 -0.007300 -0.002960 0.040509 0.030039 -0.025514 0.005060 0.020455 9.842624 9.051634 -0.115138 -1.809841 14.350801 0.988720 6.125436 0.003654 37 C 5.142808 10.702429 8.230211 0.007260 35.756339 0.45763779E+03 0.10871823E+05 9.562403 7.224107 -0.077809 1.982121 0.999277 27.569017 79.049031 0.602904 0.427639 -1.059690 0.006828 -0.033163 -0.012079 0.035949 -0.008721 0.011725 0.011678 0.016511 -0.023068 -0.023768 0.005663 0.018105 11.305652 9.802623 -0.868641 -2.501739 17.344540 2.492700 6.769793 0.006874 38 C 6.308185 10.661605 7.472859 -0.116523 32.311294 0.43988700E+03 0.10432581E+05 8.938876 7.103312 0.020043 1.981435 0.999542 29.808020 87.718151 0.600404 0.430142 -1.049494 0.005903 -0.033038 0.010336 0.035117 0.024025 0.011118 -0.012623 0.028977 -0.022449 -0.034433 0.002289 0.032143 9.964833 9.355787 -1.736334 -2.759998 13.698181 2.673701 6.840532 0.004246 39 C 6.763400 9.459175 6.963164 -0.107468 31.907565 0.43341675E+03 0.10204683E+05 8.797473 6.997027 0.095279 2.006573 0.999676 29.256903 84.791045 0.614129 0.423597 -1.057287 -0.005118 0.012863 0.036360 0.038907 0.002408 -0.015714 -0.006368 0.045899 0.024869 -0.028208 -0.002471 0.030679 9.751402 9.196714 -1.268133 -2.668830 13.375082 1.856534 6.682410 0.002622 40 C 8.900239 2.615163 8.742942 0.320829 31.494914 0.35082518E+03 0.78363360E+04 9.040808 6.528056 -0.307569 1.938823 0.998514 24.736029 69.868966 0.601971 0.455521 -1.038058 -0.045368 0.008398 0.012015 0.047677 -0.004332 0.015660 -0.058978 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38.768297 0.49388861E+03 0.12078091E+05 10.170429 7.568677 -0.237684 1.882906 0.999287 31.384250 94.311886 0.575830 0.434953 -1.044782 0.003335 0.027834 0.004882 0.028456 -0.024819 -0.032949 0.000811 -0.029547 0.094624 -0.054419 0.006100 0.048319 11.910436 15.589848 2.768727 3.852296 13.462536 0.381844 6.678923 0.030682 47 C 9.714993 7.506936 8.594827 0.309629 32.338545 0.34627150E+03 0.77058032E+04 9.140544 6.452706 -0.181334 1.977263 0.998872 24.725482 69.602801 0.610389 0.450919 -1.041182 -0.046952 0.008288 0.016901 0.050585 0.025406 0.056272 0.049038 -0.015128 0.218242 -0.067963 -0.048352 0.116315 11.249799 12.006647 -0.441637 -2.319931 14.808638 -3.697293 6.934111 0.030611 48 C 0.235029 8.530583 7.901386 0.002565 35.686741 0.44524802E+03 0.10477170E+05 9.437197 7.048890 0.018616 2.008653 0.999255 27.323061 77.294939 0.622004 0.418476 -1.068290 0.012191 0.029057 -0.017415 0.036003 0.001096 -0.001327 -0.010101 0.023384 -0.028455 -0.018400 0.001766 0.016634 11.146136 9.738536 2.585617 -4.391753 14.676460 -2.484455 9.023413 0.015138 49 C 0.020867 9.880635 8.191864 -0.102311 33.297929 0.44210107E+03 0.10497376E+05 9.155145 7.131914 -0.094318 1.948572 0.999240 29.641063 87.253926 0.597895 0.431441 -1.048791 0.023496 0.000386 -0.008990 0.025160 -0.005226 0.010504 0.013846 0.026201 0.031527 -0.026275 0.005011 0.021264 10.303250 9.103656 1.640148 -3.594745 13.885106 -0.911023 7.920987 0.007071 50 C 0.740739 10.859738 7.536771 -0.104343 32.468087 0.43351814E+03 0.10216605E+05 8.908340 7.001949 0.007829 1.979961 0.999399 29.334665 85.299617 0.612837 0.424094 -1.056052 0.010696 -0.020904 0.021626 0.031923 -0.013220 0.012292 0.012279 -0.031020 -0.029527 -0.029085 0.002077 0.027008 9.921196 9.536884 1.636071 -4.161033 11.406699 -0.521790 8.820005 0.006536 51 C 1.668265 10.469106 6.559723 0.036814 36.465325 0.44024361E+03 0.10339548E+05 9.521171 7.025838 -0.126827 1.969428 0.998824 27.117257 76.866445 0.620245 0.420470 -1.066055 0.001359 -0.010459 0.019314 0.022006 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0.999197 24.379770 69.031042 0.583749 0.476189 -1.023700 -0.016378 -0.023261 0.020535 0.035086 -0.099662 0.004607 0.080240 -0.022721 0.058929 -0.133446 0.007946 0.125500 11.689715 10.399503 7.065147 -3.598655 15.117447 -5.718531 9.552195 0.006552 55 C 3.099179 4.341495 10.011746 0.293765 32.596914 0.35254272E+03 0.78789435E+04 9.175415 6.489271 -0.226666 1.956940 0.998675 25.058932 70.642495 0.611841 0.447931 -1.043139 0.019285 -0.049362 0.000834 0.053002 0.016297 -0.051567 -0.008531 0.038142 0.248415 -0.067471 -0.037605 0.105076 11.276313 15.436421 1.610368 4.040223 11.795996 1.446835 6.596521 0.043726 56 C 4.005930 5.460546 10.457050 0.005797 36.585391 0.46452290E+03 0.11059651E+05 9.650307 7.238971 -0.130999 1.960345 0.999237 27.678487 79.052210 0.608127 0.423036 -1.064195 0.026360 0.011681 0.025125 0.038244 -0.007261 0.009894 -0.004417 -0.021869 -0.040080 -0.019700 -0.001661 0.021361 11.441892 14.918320 4.166060 1.148272 11.950426 3.480090 7.456930 0.023305 57 C 3.539991 6.550569 11.195548 -0.133124 31.730296 0.45131876E+03 0.10748099E+05 8.770144 7.165041 0.023031 1.975969 0.999560 30.015819 87.857382 0.602938 0.426565 -1.054082 0.021535 0.006949 0.001844 0.022704 -0.019303 -0.014237 -0.006731 0.039751 -0.045075 -0.030194 -0.007290 0.037484 9.575639 11.124023 2.855931 0.829250 10.240964 2.941690 7.361931 0.008244 58 C 4.399524 7.566032 11.571188 -0.128380 31.423338 0.44870819E+03 0.10637514E+05 8.646526 7.094603 0.167438 2.022647 0.999712 29.586931 85.537695 0.614195 0.420652 -1.061041 -0.007026 -0.021981 -0.009266 0.024868 -0.026738 -0.016496 0.017777 -0.025352 -0.006941 -0.029540 -0.013749 0.043289 9.396813 11.279795 2.687976 -0.177954 9.615708 2.348022 7.294934 0.008805 59 C 5.740411 7.478939 11.187719 0.036013 35.695702 0.43523601E+03 0.10190939E+05 9.361682 6.977138 -0.065315 1.989829 0.999082 27.009905 76.401661 0.623671 0.419432 -1.066903 -0.010776 -0.011220 -0.014949 0.021575 0.039008 -0.007511 0.030471 0.007199 -0.135145 -0.063186 -0.000766 0.063952 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-0.956998 6.341962 3.746815 -0.388517 48.017445 0.57993696E+03 0.14334612E+05 10.738138 7.755310 0.644340 2.187875 0.999646 30.217130 82.910261 0.637165 0.388910 -1.106563 -0.026448 -0.032837 -0.020148 0.046730 -0.068904 -0.010168 0.033808 0.095907 0.136952 -0.110941 0.030458 0.080483 12.635968 10.468824 6.857529 -2.742770 17.686116 -4.338040 9.752963 0.014863 99 O 7.701469 2.766730 8.892654 -0.404877 26.724336 0.39549942E+03 0.87981821E+04 7.028921 6.132153 0.941532 2.387504 0.998486 25.249560 63.681439 0.772232 0.356543 -1.141852 0.062024 -0.002088 -0.012403 0.063286 -0.026715 0.005450 -0.070682 0.114761 0.206893 -0.122206 0.023709 0.098497 7.534345 11.411780 -0.827953 -0.511680 6.291128 0.699645 4.900127 0.009188 100 O 8.576284 7.782483 8.938032 -0.414926 32.075922 0.47012933E+03 0.10914607E+05 8.034405 6.760469 0.692633 2.305452 0.996602 25.740936 66.209870 0.723682 0.364559 -1.136109 0.058622 -0.019155 -0.017449 0.064093 0.000420 0.019093 0.065636 0.124328 0.168033 -0.115595 0.028328 0.087267 8.969143 14.011729 -1.685420 -2.620044 6.694262 -0.146471 6.201439 0.023628 101 O 3.522436 3.204621 9.987939 -0.425610 30.599710 0.45346440E+03 0.10459293E+05 7.791330 6.653599 0.640040 2.276831 0.997371 26.097859 67.458688 0.725347 0.366101 -1.132074 -0.025937 0.070998 -0.009162 0.076140 -0.035155 -0.074296 -0.011178 -0.082433 0.193493 -0.116594 0.019518 0.097076 8.433650 7.276493 -2.063059 0.051986 12.259115 0.960494 5.765341 0.038083 102 O 5.330406 8.757871 0.903709 -0.404444 26.726956 0.39554979E+03 0.87998336E+04 7.030137 6.133251 0.939258 2.386875 0.998466 25.247258 63.683479 0.772007 0.356625 -1.141754 0.028280 -0.056242 -0.012549 0.064190 -0.061525 0.066624 0.024753 -0.034428 0.205770 -0.122735 0.024439 0.098296 7.535530 7.811741 -2.481703 -0.849587 9.893685 0.173236 4.901163 0.009183 103 O 1.137244 5.869884 0.949087 -0.415183 32.083350 0.47024235E+03 0.10917905E+05 8.035677 6.761133 0.693266 2.305805 0.996590 25.743972 66.220095 0.723669 0.364543 -1.136119 0.041309 -0.044866 -0.017609 0.063478 -0.046525 -0.051803 -0.044728 -0.081449 0.168053 -0.115363 0.028033 0.087330 8.971054 9.248510 -3.874200 -0.960582 11.461800 2.443385 6.202852 0.023584 104 O 7.501225 2.980743 1.998994 -0.425957 30.596947 0.45342669E+03 0.10458006E+05 7.789723 6.652716 0.641650 2.277278 0.997364 26.099288 67.456829 0.725508 0.366035 -1.132147 -0.075093 -0.006360 -0.009079 0.075907 0.008568 -0.021009 0.072040 0.106811 0.194914 -0.116591 0.019210 0.097381 8.431490 12.950962 0.545607 -0.850638 6.579478 -0.448320 5.764028 0.038192 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.937758 The total net atomic charge of the unit cell is -0.000003 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= 27825 The rms potential error without charges in kcal/mol is= 5.15889 The rms potential error with partial charges in kcal/mol is= 1.22642 The RRMSE value at monopole order= 0.23773 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.22019 The RRMSE value at monopole order with cloud penetration is= 0.23652 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.63184 The RRMSE value at dipole order= 0.12248 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.62522 The RRMSE value at dipole order with cloud penetration= 0.12119 ****************************************************** 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.