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0.990329 5.098609 0.166128 H 4.011318 1.195299 3.546422 0.179317 H 3.293604 0.021576 4.362701 0.202115 H 11.778395 8.429665 2.252932 0.111149 H 3.819052 10.075899 3.727259 0.106185 H 2.948480 10.751221 1.690327 0.106086 H 10.780043 6.144788 4.716841 0.161793 H 11.268471 6.474898 3.229956 0.187873 H 10.400288 7.547215 4.043724 0.199045 H 11.643450 8.617375 7.288750 0.170330 H 11.651809 8.239798 8.843449 0.184487 H 10.292810 8.140549 8.002053 0.196458 H 10.188914 6.682025 9.895822 0.109697 H 9.963211 2.839375 10.694521 0.107614 H 11.061875 2.364708 8.712844 0.107659 H 1.959682 10.149256 22.654903 0.104862 H 10.856472 6.863262 21.831088 0.106725 H 10.784820 8.060719 23.800206 0.102488 H 4.333752 9.797571 20.017691 0.166128 H 4.011318 9.592601 21.569878 0.179317 H 3.293604 10.766324 20.753599 0.202115 C 6.634975 12.785819 15.109966 0.034356 C 7.128180 13.172026 16.348702 0.114950 C 8.950529 11.845114 16.002348 0.051203 C 8.435829 11.450277 14.776170 0.056689 C 6.368669 14.121793 17.217977 0.275442 C 5.119535 14.721168 16.674460 -0.542051 C 5.293889 13.553055 20.526799 -0.530014 C 5.611546 14.969506 20.179440 0.257403 C 5.120730 16.072461 21.061525 0.114907 C 4.414957 15.796938 22.235209 0.026725 C 4.270459 18.020540 22.692326 0.050499 C 4.939211 18.303614 21.510604 0.046006 C 7.296562 12.118264 9.943794 0.024224 C 7.387321 12.865434 8.777142 0.110269 C 5.537505 14.039157 9.429413 0.077777 C 5.484961 13.314426 10.601339 0.052355 C 8.493150 12.655070 7.791579 0.261453 C 9.606145 11.726447 8.144965 -0.525132 C 6.634975 19.577881 10.006334 0.034356 C 7.128180 19.191674 8.767598 0.114950 C 8.950529 20.518586 9.113952 0.051203 C 8.435829 20.913423 10.340130 0.056689 C 6.368669 18.241907 7.898323 0.275442 C 5.119535 17.642532 8.441840 -0.542051 C 5.293889 18.810645 4.589501 -0.530014 C 5.611546 17.394194 4.936860 0.257403 C 5.120730 16.291239 4.054775 0.114907 C 4.414957 16.566762 2.881091 0.026725 C 4.270459 14.343160 2.423974 0.050499 C 4.939211 14.060086 3.605696 0.046006 C 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11.432077 13.820379 4.047241 -0.181990 N 9.501055 13.324567 5.852098 -0.162344 N 8.998297 8.806163 1.107629 0.790307 N 4.657380 9.652366 10.790214 -0.159317 N 3.642310 8.884699 8.326807 -0.181665 N 5.072962 7.224225 6.751764 -0.166491 N 5.658120 6.241879 5.962107 -0.152079 N 6.568100 4.233819 4.413939 -0.194275 N 7.934265 4.807951 2.055016 -0.137384 N 5.590050 9.238110 14.263044 -0.137996 N 5.461077 7.755421 16.605391 -0.181990 N 3.530055 8.251233 18.410248 -0.162355 N 3.027297 12.769637 13.665779 0.790307 N 4.657380 1.135534 14.326086 -0.159317 N 3.642310 1.903201 16.789493 -0.181665 N 5.072962 3.563675 18.364536 -0.166491 N 5.658120 4.546021 19.154193 -0.152079 N 6.568100 6.554081 20.702361 -0.194275 N 7.934265 5.979949 23.061284 -0.137384 N 5.590050 1.549790 10.853256 -0.137996 N 5.461077 3.032479 8.510909 -0.181990 N 3.530055 2.536667 6.706052 -0.162355 N 3.027297 19.594063 11.450521 0.790307 N 1.313620 1.135534 23.348364 -0.159317 N 2.328690 1.903201 20.884957 -0.181665 N 0.898038 3.563675 19.309914 -0.166491 N 0.312880 4.546021 18.520257 -0.152079 N 11.344900 6.554081 16.972089 -0.194274 N 9.978735 5.979949 14.613166 -0.137384 N 0.380950 1.549790 1.704894 -0.137996 N 0.509923 3.032479 4.047241 -0.181990 N 2.440945 2.536667 5.852098 -0.162344 N 2.943703 19.594063 1.107629 0.790307 N 1.313620 9.652366 1.767936 -0.159317 N 2.328690 8.884699 4.231343 -0.181665 N 0.898038 7.224225 5.806386 -0.166491 N 0.312880 6.241879 6.596043 -0.152079 N 11.344900 4.233819 8.144211 -0.194274 N 9.978735 4.807951 10.503134 -0.137384 N 0.380950 9.238110 23.411406 -0.137996 N 0.509923 7.755421 21.069059 -0.181990 N 2.440945 8.251233 19.264202 -0.162344 N 2.943703 12.769637 24.008671 0.790307 N 0.099119 16.181850 0.000000 0.794239 N 5.871881 16.181850 12.558150 0.794239 N 11.842881 5.393950 0.000000 0.794239 N 6.070119 5.393950 12.558150 0.794239 N 5.451523 21.317538 18.394927 0.731225 N 0.519477 21.317538 19.279523 0.731225 N 2.985500 16.990942 18.837225 0.720172 N 5.451523 11.046162 6.721373 0.731225 N 0.519477 11.046162 5.836777 0.731225 N 2.985500 15.372758 6.279075 0.720172 N 6.490477 0.258262 6.721373 0.731225 N 11.422523 0.258262 5.836777 0.731225 N 8.956500 4.584858 6.279075 0.720172 N 6.490477 10.529638 18.394927 0.731225 N 11.422523 10.529638 19.279523 0.731225 N 8.956500 6.203043 18.837225 0.720172 O 8.388061 9.653013 12.179647 -0.518115 O 8.796477 8.870890 10.237404 -0.491985 O 9.647942 7.932559 11.944056 -0.529617 O 0.747569 15.679134 24.205583 -0.514528 O 8.388061 1.134887 12.936653 -0.518115 O 8.796477 1.917010 14.878896 -0.491985 O 9.647942 2.855341 13.172244 -0.529617 O 0.747569 16.684566 0.910717 -0.514528 O 9.524939 1.134887 24.737797 -0.518115 O 9.116523 1.917010 22.795554 -0.491985 O 8.265058 2.855341 24.502206 -0.529617 O 5.223431 16.684566 11.647433 -0.514528 O 9.524939 9.653013 0.378503 -0.518115 O 9.116523 8.870890 2.320746 -0.491985 O 8.265058 7.932559 0.614094 -0.529617 O 5.223431 15.679134 13.468867 -0.514528 O 3.553939 11.922787 12.936653 -0.518115 O 3.145523 12.704910 14.878896 -0.491985 O 2.294058 13.643241 13.172244 -0.529617 O 11.194431 5.896666 0.910717 -0.514528 O 3.553939 20.440913 12.179647 -0.518115 O 3.145523 19.658790 10.237404 -0.491985 O 2.294058 18.720459 11.944056 -0.529617 O 11.194431 4.891234 24.205583 -0.514528 O 2.417061 20.440913 0.378503 -0.518115 O 2.825477 19.658790 2.320746 -0.491985 O 3.676942 18.720459 0.614094 -0.529617 O 6.718569 4.891234 13.468867 -0.514528 O 2.417061 11.922787 24.737797 -0.518115 O 2.825477 12.704910 22.795554 -0.491985 O 3.676942 13.643241 24.502206 -0.529617 O 6.718569 5.896666 11.647433 -0.514528 O 10.833782 16.181850 0.000000 -0.494345 O 7.079218 16.181850 12.558150 -0.494345 O 1.108218 5.393950 0.000000 -0.494345 O 4.862782 5.393950 12.558150 -0.494345 O 3.618426 17.639511 17.954136 -0.482155 O 5.074156 21.190240 19.586193 -0.498407 O 4.761275 20.794325 17.481698 -0.463627 O 6.483312 0.366357 18.115383 -0.441911 O 2.352574 17.639511 19.720314 -0.482155 O 0.896844 21.190240 18.088257 -0.498407 O 1.209725 20.794325 20.192752 -0.463627 O 11.429688 0.366357 19.559067 -0.441911 O 2.985500 15.761122 18.837225 -0.419316 O 3.618426 14.724189 7.162164 -0.482155 O 5.074156 11.173460 5.530107 -0.498407 O 4.761275 11.569375 7.634602 -0.463627 O 6.483312 10.421543 7.000917 -0.441911 O 2.352574 14.724189 5.395986 -0.482155 O 0.896844 11.173460 7.028043 -0.498407 O 1.209725 11.569375 4.923548 -0.463627 O 11.429688 10.421543 5.557233 -0.441911 O 2.985500 16.602578 6.279075 -0.419316 O 8.323574 3.936289 7.162164 -0.482155 O 6.867844 0.385560 5.530107 -0.498407 O 7.180725 0.781475 7.634602 -0.463627 O 5.458688 21.209443 7.000917 -0.441911 O 9.589426 3.936289 5.395986 -0.482155 O 11.045156 0.385560 7.028043 -0.498407 O 10.732275 0.781475 4.923548 -0.463627 O 0.512312 21.209443 5.557233 -0.441911 O 8.956500 5.814678 6.279075 -0.419316 O 8.323574 6.851611 17.954136 -0.482155 O 6.867844 10.402340 19.586193 -0.498407 O 7.180725 10.006425 17.481698 -0.463627 O 5.458688 11.154257 18.115383 -0.441911 O 9.589426 6.851611 19.720314 -0.482155 O 11.045156 10.402340 18.088257 -0.498407 O 10.732275 10.006425 20.192752 -0.463627 O 0.512312 11.154257 19.559067 -0.441911 O 8.956500 4.973222 18.837225 -0.419316 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 6.526661 17.628076 18.708127 0.297662 186.960814 0.52869403E+04 0.20981019E+06 25.905647 23.718770 1.667953 2.162327 0.997228 87.052858 233.765071 0.386788 0.399035 -1.189938 -0.036420 0.007718 -0.013567 0.039624 -0.049928 0.063374 0.081617 0.032051 -0.107417 -0.138481 0.066775 0.071705 27.958040 28.360634 8.706800 -5.968049 31.785538 -8.000534 23.727949 -0.000001 2 Ag 6.526661 14.735624 6.408173 0.297662 186.960815 0.52869403E+04 0.20981019E+06 25.905647 23.718771 1.667953 2.162327 0.997228 87.052857 233.765070 0.386788 0.399035 -1.189938 -0.036420 -0.007718 0.013567 0.039624 0.049928 -0.063374 0.081617 0.032051 -0.107417 -0.138481 0.066775 0.071705 27.958041 28.360634 -8.706800 5.968049 31.785538 -8.000534 23.727949 -0.000001 3 Ag 11.386339 14.735624 6.149977 0.297662 186.960936 0.52869462E+04 0.20981048E+06 25.905659 23.718785 1.667952 2.162326 0.997228 87.052891 233.765201 0.386788 0.399035 -1.189938 0.036421 -0.007718 -0.013567 0.039624 -0.049929 -0.063375 -0.081617 0.032051 -0.107416 -0.138481 0.066776 0.071706 27.958050 28.360638 8.706787 5.968044 31.785545 8.000538 23.727969 -0.000001 4 Ag 11.386339 17.628076 18.966323 0.297662 186.960933 0.52869461E+04 0.20981048E+06 25.905659 23.718785 1.667952 2.162326 0.997228 87.052890 233.765198 0.386788 0.399035 -1.189938 0.036421 0.007718 0.013567 0.039624 0.049929 0.063375 -0.081617 0.032051 -0.107416 -0.138481 0.066776 0.071706 27.958050 28.360638 -8.706787 -5.968044 31.785544 8.000538 23.727969 -0.000001 5 Ag 5.415339 3.947724 6.408173 0.297662 186.960813 0.52869402E+04 0.20981019E+06 25.905646 23.718770 1.667953 2.162327 0.997228 87.052858 233.765070 0.386788 0.399035 -1.189938 0.036420 -0.007718 0.013567 0.039624 -0.049928 0.063374 0.081617 0.032051 -0.107417 -0.138481 0.066775 0.071705 27.958040 28.360633 8.706800 -5.968049 31.785538 -8.000534 23.727949 -0.000001 6 Ag 5.415339 6.840176 18.708127 0.297662 186.960815 0.52869402E+04 0.20981019E+06 25.905647 23.718770 1.667953 2.162327 0.997228 87.052858 233.765070 0.386788 0.399035 -1.189938 0.036420 0.007718 -0.013567 0.039624 0.049928 -0.063374 0.081617 0.032051 -0.107417 -0.138481 0.066775 0.071705 27.958041 28.360634 -8.706800 5.968050 31.785538 -8.000534 23.727949 -0.000001 7 Ag 0.555661 6.840176 18.966323 0.297662 186.960943 0.52869464E+04 0.20981049E+06 25.905660 23.718786 1.667952 2.162326 0.997228 87.052891 233.765204 0.386788 0.399035 -1.189938 -0.036421 0.007718 0.013567 0.039624 -0.049929 -0.063375 -0.081617 0.032051 -0.107416 -0.138481 0.066776 0.071706 27.958052 28.360639 8.706788 5.968045 31.785547 8.000538 23.727969 -0.000001 8 Ag 0.555661 3.947724 6.149977 0.297662 186.960939 0.52869463E+04 0.20981049E+06 25.905660 23.718786 1.667952 2.162326 0.997228 87.052891 233.765203 0.386788 0.399035 -1.189938 -0.036421 -0.007718 -0.013567 0.039624 0.049929 0.063375 -0.081617 0.032051 -0.107416 -0.138481 0.066776 0.071706 27.958051 28.360638 -8.706788 -5.968044 31.785546 8.000538 23.727969 -0.000001 9 Ag 5.971000 10.787900 12.558150 0.348329 226.760143 0.55339663E+04 0.22104800E+06 29.074620 24.115213 1.757579 2.199577 0.997133 84.539305 224.135792 0.389116 0.394073 -1.199535 0.000000 0.000000 -0.000000 0.000000 -0.142498 -0.063169 0.026136 0.138592 -0.250617 -0.121978 -0.093466 0.215444 35.521219 20.548542 1.297637 4.120365 28.365405 -7.079121 57.649711 0.000002 10 Ag 5.971000 0.000000 12.558150 0.348329 226.760147 0.55339664E+04 0.22104800E+06 29.074620 24.115214 1.757579 2.199577 0.997133 84.539306 224.135794 0.389116 0.394073 -1.199535 -0.000000 0.000000 0.000000 0.000000 0.142498 0.063169 0.026136 0.138592 -0.250617 -0.121978 -0.093466 0.215444 35.521220 20.548542 -1.297637 -4.120365 28.365405 -7.079121 57.649712 0.000002 11 Ag 0.000000 0.000000 0.000000 0.348329 226.760136 0.55339662E+04 0.22104799E+06 29.074619 24.115213 1.757579 2.199577 0.997133 84.539305 224.135790 0.389116 0.394073 -1.199535 0.000000 0.000000 0.000000 0.000000 -0.142498 0.063169 -0.026136 0.138592 -0.250617 -0.121978 -0.093466 0.215444 35.521218 20.548541 1.297637 -4.120364 28.365404 7.079120 57.649708 0.000002 12 Ag 0.000000 10.787900 0.000000 0.348329 226.760138 0.55339663E+04 0.22104799E+06 29.074619 24.115213 1.757579 2.199577 0.997133 84.539305 224.135791 0.389116 0.394073 -1.199535 0.000000 0.000000 -0.000000 0.000000 0.142498 -0.063169 -0.026136 0.138592 -0.250617 -0.121978 -0.093466 0.215444 35.521218 20.548541 -1.297637 4.120364 28.365405 7.079121 57.649709 0.000002 13 Ag 8.956500 13.327156 18.837225 0.274364 196.004513 0.53210378E+04 0.21151113E+06 26.634809 23.739652 1.688657 2.166413 0.997182 87.631896 235.543302 0.387959 0.397177 -1.191282 0.000000 0.002267 -0.000000 0.002267 -0.000000 -0.087013 0.000000 -0.094973 -0.087597 -0.118075 0.055989 0.062086 29.178202 38.974883 -0.000000 13.387208 21.360183 -0.000000 27.199540 -0.000003 14 Ag 8.956500 19.036544 6.279075 0.274364 196.004509 0.53210376E+04 0.21151112E+06 26.634808 23.739652 1.688657 2.166413 0.997182 87.631896 235.543299 0.387959 0.397177 -1.191282 -0.000000 -0.002267 -0.000000 0.002267 0.000000 0.087013 0.000000 -0.094973 -0.087597 -0.118075 0.055989 0.062086 29.178201 38.974882 0.000000 -13.387208 21.360182 -0.000000 27.199540 -0.000003 15 Ag 2.985500 8.248644 6.279075 0.274364 196.004508 0.53210376E+04 0.21151112E+06 26.634808 23.739652 1.688657 2.166413 0.997182 87.631895 235.543297 0.387959 0.397177 -1.191282 0.000000 -0.002267 -0.000000 0.002267 0.000000 -0.087013 -0.000000 -0.094973 -0.087597 -0.118075 0.055989 0.062086 29.178201 38.974882 -0.000000 13.387207 21.360182 -0.000000 27.199540 -0.000003 16 Ag 2.985500 2.539256 18.837225 0.274364 196.004511 0.53210377E+04 0.21151112E+06 26.634809 23.739652 1.688657 2.166413 0.997182 87.631895 235.543299 0.387959 0.397177 -1.191282 -0.000000 0.002267 -0.000000 0.002267 0.000000 0.087013 -0.000000 -0.094973 -0.087597 -0.118075 0.055989 0.062086 29.178202 38.974883 0.000000 -13.387208 21.360183 -0.000000 27.199540 -0.000003 17 Ag 3.093814 16.181850 0.000000 0.406561 180.828400 0.49539398E+04 0.19307870E+06 25.397706 23.059202 1.689393 2.184066 0.999298 83.380929 220.603392 0.390439 0.402503 -1.189488 -0.080653 -0.000000 0.000000 0.080653 -0.000000 -0.000000 0.080348 -0.120834 -0.257796 -0.115435 -0.017451 0.132886 28.068343 22.401348 -0.000000 0.000000 21.454671 -4.116803 40.349009 0.000002 18 Ag 2.877186 16.181850 12.558150 0.406561 180.828401 0.49539398E+04 0.19307870E+06 25.397707 23.059202 1.689393 2.184066 0.999298 83.380928 220.603391 0.390439 0.402503 -1.189488 0.080653 0.000000 0.000000 0.080653 0.000000 -0.000000 -0.080348 -0.120834 -0.257796 -0.115435 -0.017451 0.132886 28.068343 22.401348 -0.000000 0.000000 21.454671 4.116803 40.349009 0.000002 19 Ag 8.848186 5.393950 0.000000 0.406561 180.828402 0.49539398E+04 0.19307870E+06 25.397707 23.059202 1.689393 2.184066 0.999298 83.380928 220.603391 0.390439 0.402503 -1.189488 0.080653 0.000000 -0.000000 0.080653 0.000000 -0.000000 0.080348 -0.120834 -0.257796 -0.115435 -0.017451 0.132886 28.068343 22.401349 -0.000000 0.000000 21.454671 -4.116804 40.349010 0.000002 20 Ag 9.064814 5.393950 12.558150 0.406561 180.828399 0.49539397E+04 0.19307870E+06 25.397706 23.059202 1.689393 2.184066 0.999298 83.380927 220.603388 0.390439 0.402503 -1.189488 -0.080653 -0.000000 -0.000000 0.080653 0.000000 0.000000 -0.080348 -0.120834 -0.257796 -0.115435 -0.017451 0.132886 28.068343 22.401349 -0.000000 -0.000000 21.454671 4.116803 40.349009 0.000002 21 Ag 2.985500 19.901086 18.837225 0.425252 167.382049 0.54412836E+04 0.21737795E+06 24.477354 24.346731 1.300354 2.074121 0.999474 83.805923 225.402390 0.375302 0.408518 -1.183605 -0.000000 -0.011536 -0.000000 0.011536 0.000000 -0.044469 0.000000 0.024264 0.084658 -0.033842 -0.026241 0.060083 25.569862 30.327809 -0.000000 -3.992852 32.010256 0.000000 14.371520 0.000002 22 Ag 2.985500 12.462614 6.279075 0.425252 167.382047 0.54412835E+04 0.21737794E+06 24.477353 24.346731 1.300354 2.074121 0.999474 83.805923 225.402388 0.375302 0.408518 -1.183605 -0.000000 0.011536 0.000000 0.011536 -0.000000 0.044469 0.000000 0.024264 0.084658 -0.033842 -0.026241 0.060083 25.569861 30.327809 0.000000 3.992852 32.010255 0.000000 14.371520 0.000002 23 Ag 8.956500 1.674714 6.279075 0.425252 167.382047 0.54412835E+04 0.21737794E+06 24.477353 24.346731 1.300354 2.074121 0.999474 83.805923 225.402388 0.375302 0.408518 -1.183605 0.000000 0.011536 -0.000000 0.011536 0.000000 -0.044469 0.000000 0.024264 0.084658 -0.033842 -0.026241 0.060083 25.569861 30.327809 -0.000000 -3.992852 32.010256 0.000000 14.371520 0.000002 24 Ag 8.956500 9.113186 18.837225 0.425252 167.382041 0.54412835E+04 0.21737794E+06 24.477353 24.346731 1.300354 2.074121 0.999474 83.805923 225.402388 0.375302 0.408518 -1.183605 0.000000 -0.011536 -0.000000 0.011536 -0.000000 0.044469 -0.000000 0.024264 0.084658 -0.033842 -0.026241 0.060083 25.569860 30.327807 0.000000 3.992851 32.010255 0.000000 14.371519 0.000002 25 H 5.807395 13.146135 14.811082 0.111149 1.019837 0.74087912E+01 0.72761878E+02 1.785964 1.675891 -1.394715 2.217340 0.993164 3.942603 11.768687 0.438706 1.421594 -0.677150 -0.038117 0.016441 -0.017879 0.045198 -0.011915 0.008314 0.003394 0.013016 0.013929 -0.018240 0.003500 0.014740 1.826310 2.111099 -0.390946 0.298404 1.682220 -0.049589 1.685610 0.000000 26 H 9.790052 11.499901 16.285409 0.106184 1.184416 0.83589393E+01 0.83003928E+02 1.850286 1.688600 -1.096872 2.358566 0.996169 3.599408 10.149089 0.482197 1.279186 -0.708688 0.041692 -0.021523 0.012909 0.048663 -0.013125 -0.001536 0.010898 0.008864 -0.016386 -0.017344 -0.001807 0.019151 1.935059 2.531495 -0.382348 0.428664 1.643555 -0.125650 1.630128 -0.000000 27 H 8.919480 10.824579 14.248477 0.106086 1.259348 0.89671813E+01 0.89954480E+02 1.876823 1.712203 -1.086692 2.355488 0.997399 3.530837 9.768061 0.498028 1.225986 -0.721563 0.022191 -0.027905 -0.024326 0.043161 -0.013324 0.003752 0.000314 0.020712 -0.006316 -0.016095 -0.002344 0.018439 1.958629 1.738213 -0.381602 -0.291710 2.080267 0.571364 2.057405 0.000000 28 H 4.809043 15.431012 17.274991 0.161793 1.008449 0.74000063E+01 0.72620589E+02 1.764716 1.659671 -1.600575 2.102738 0.997211 4.014568 11.960956 0.447131 1.395865 -0.680562 -0.003738 0.009099 0.006768 0.011940 -0.001823 0.004883 -0.002690 -0.004627 -0.000789 -0.006211 -0.000192 0.006403 1.834411 1.605633 -0.348998 -0.252569 2.047339 0.479227 1.850263 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1.535667 -0.725188 2.559645 0.999964 3.035653 8.110286 0.520743 1.244666 -0.719944 0.007976 -0.003560 -0.014077 0.016566 0.003663 -0.005823 0.003727 -0.001346 0.015740 -0.009544 0.001031 0.008513 1.554479 1.526381 -0.087397 -0.198647 1.327375 0.136420 1.809681 -0.000000 60 H 9.264604 -0.021576 16.920851 0.202115 0.820764 0.58796361E+01 0.54085222E+02 1.529487 1.480870 -0.913432 2.490751 0.998764 3.165323 8.918139 0.476062 1.398668 -0.685140 -0.006157 0.019787 0.003790 0.021067 -0.003389 -0.003154 0.003766 -0.008451 -0.019855 -0.008337 -0.001680 0.010017 1.549315 1.418107 -0.198690 0.078344 1.955423 -0.095893 1.274413 0.000000 61 H 0.163605 19.217565 2.252932 0.111149 1.019837 0.74087912E+01 0.72761878E+02 1.785964 1.675891 -1.394715 2.217340 0.993164 3.942603 11.768687 0.438706 1.421594 -0.677150 0.038117 -0.016441 -0.017879 0.045198 -0.011915 -0.008314 -0.003394 0.013016 0.013929 -0.018240 0.003500 0.014740 1.826310 2.111099 -0.390946 -0.298404 1.682220 0.049589 1.685610 0.000000 62 H 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8.435829 11.450277 14.776170 0.056689 25.597615 0.33196103E+03 0.73087873E+04 7.624092 6.136643 0.179455 2.080564 0.999432 25.911861 72.520585 0.653946 0.425408 -1.056599 -0.048546 0.006086 -0.015994 0.051474 0.017143 -0.030841 -0.028064 -0.032796 -0.039201 -0.043787 -0.009595 0.053383 8.353475 8.009526 -1.836749 1.321691 7.126693 2.595255 9.924206 0.000001 173 C 6.368669 14.121793 17.217977 0.275442 30.552223 0.35704991E+03 0.80369883E+04 8.974225 6.637561 -0.145785 1.993074 0.998900 24.853141 71.233812 0.588061 0.462721 -1.030591 -0.065578 0.033660 -0.009457 0.074316 0.024898 -0.027075 -0.035090 -0.008326 -0.096257 -0.052974 -0.009136 0.062110 10.678944 9.585517 -4.241871 0.023646 10.080727 3.867855 12.370588 -0.000000 174 C 5.119535 14.721168 16.674460 -0.542051 30.073975 0.49643393E+03 0.12083214E+05 8.226382 7.206396 -0.160651 1.919872 0.995370 32.724325 96.202758 0.641474 0.392289 -1.078552 0.036021 -0.018961 0.025734 0.048159 -0.017519 0.032316 -0.034194 0.043589 -0.029276 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0.006542 0.121786 7.391240 6.469343 -0.000000 0.373245 10.559700 0.000000 5.144679 0.000000 463 O 8.323574 3.936289 7.162164 -0.482155 36.616646 0.64832884E+03 0.16331564E+05 8.850889 8.065596 0.074818 2.079281 0.992790 27.745261 74.644104 0.646197 0.376278 -1.125738 0.003043 -0.006869 -0.009480 0.012096 0.062669 -0.032881 -0.079915 0.054959 0.068477 -0.104721 -0.013337 0.118058 9.435918 9.955356 2.108579 -3.450562 9.133514 -2.172494 9.218884 -0.000000 464 O 6.867844 0.385560 5.530107 -0.498407 31.982340 0.55291005E+03 0.13348667E+05 7.930401 7.322297 0.638489 2.261497 0.996699 27.121835 70.810834 0.697672 0.363640 -1.138441 -0.000835 0.000725 0.018390 0.018423 -0.034273 -0.071242 -0.032859 -0.014368 0.296666 -0.112328 -0.016309 0.128638 8.111300 7.948959 0.584232 -2.165532 6.721357 -0.584670 9.663585 -0.000000 465 O 7.180725 0.781475 7.634602 -0.463627 31.866712 0.61445559E+03 0.15288633E+05 8.042388 7.870809 0.030118 2.071955 0.993231 27.368236 73.437499 0.651101 0.378076 -1.123176 0.001970 0.006571 -0.016616 0.017976 0.017008 0.088448 0.056586 -0.011758 -0.022971 -0.101880 -0.009129 0.111009 8.040670 8.021707 1.364811 1.165459 7.795154 1.250398 8.305148 -0.000000 466 O 5.458688 21.209443 7.000917 -0.441911 27.277224 0.44777009E+03 0.10227062E+05 7.059394 6.534713 0.954046 2.400766 0.996046 25.293935 63.660994 0.749861 0.357626 -1.146328 0.012793 0.006370 -0.008397 0.016576 0.043985 -0.042519 -0.037529 0.050808 -0.400116 -0.145886 0.016592 0.129294 7.365389 9.254834 1.968855 -0.820165 7.584640 -0.514692 5.256693 -0.000000 467 O 9.589426 3.936289 5.395986 -0.482155 36.616642 0.64832874E+03 0.16331561E+05 8.850888 8.065595 0.074818 2.079281 0.992790 27.745259 74.644096 0.646197 0.376278 -1.125738 -0.003043 -0.006869 0.009480 0.012096 -0.062669 -0.032881 0.079915 0.054959 0.068477 -0.104721 -0.013337 0.118058 9.435917 9.955355 -2.108579 -3.450562 9.133513 2.172493 9.218884 0.000000 468 O 11.045156 0.385560 7.028043 -0.498407 31.982342 0.55291009E+03 0.13348668E+05 7.930402 7.322297 0.638489 2.261497 0.996699 27.121836 70.810837 0.697672 0.363640 -1.138441 0.000835 0.000725 -0.018390 0.018423 0.034273 -0.071242 0.032859 -0.014368 0.296666 -0.112328 -0.016309 0.128637 8.111301 7.948959 -0.584232 -2.165532 6.721358 0.584670 9.663585 -0.000000 469 O 10.732275 0.781475 4.923548 -0.463627 31.866711 0.61445555E+03 0.15288632E+05 8.042388 7.870809 0.030117 2.071955 0.993231 27.368235 73.437497 0.651101 0.378076 -1.123176 -0.001970 0.006571 0.016616 0.017976 -0.017008 0.088448 -0.056586 -0.011758 -0.022971 -0.101880 -0.009129 0.111009 8.040670 8.021707 -1.364812 1.165459 7.795154 -1.250398 8.305148 -0.000000 470 O 0.512312 21.209443 5.557233 -0.441911 27.277230 0.44777020E+03 0.10227065E+05 7.059395 6.534714 0.954045 2.400766 0.996046 25.293937 63.661003 0.749861 0.357626 -1.146328 -0.012793 0.006370 0.008397 0.016576 -0.043986 -0.042519 0.037529 0.050808 -0.400116 -0.145886 0.016592 0.129294 7.365391 9.254836 -1.968856 -0.820165 7.584642 0.514692 5.256694 -0.000000 471 O 8.956500 5.814678 6.279075 -0.419316 27.174491 0.44930325E+03 0.10275217E+05 7.075458 6.580349 0.747291 2.346050 0.993395 24.953355 62.931279 0.741080 0.361401 -1.142837 -0.000000 -0.016082 0.000000 0.016082 -0.000000 0.060017 -0.000000 -0.151930 -0.274924 -0.128328 0.006542 0.121786 7.391240 6.469343 0.000000 -0.373245 10.559700 0.000000 5.144679 0.000000 472 O 8.323574 6.851611 17.954136 -0.482155 36.616641 0.64832858E+03 0.16331556E+05 8.850888 8.065594 0.074818 2.079281 0.992790 27.745261 74.644105 0.646197 0.376278 -1.125738 0.003043 0.006869 0.009480 0.012096 -0.062669 0.032881 -0.079915 0.054959 0.068477 -0.104721 -0.013337 0.118058 9.435918 9.955357 -2.108578 3.450565 9.133509 -2.172492 9.218887 -0.000000 473 O 6.867844 10.402340 19.586193 -0.498407 31.982339 0.55291005E+03 0.13348667E+05 7.930401 7.322297 0.638489 2.261497 0.996699 27.121835 70.810834 0.697672 0.363640 -1.138441 -0.000835 -0.000725 -0.018390 0.018423 0.034273 0.071242 -0.032859 -0.014368 0.296666 -0.112328 -0.016309 0.128638 8.111300 7.948959 -0.584232 2.165532 6.721357 -0.584670 9.663585 -0.000000 474 O 7.180725 10.006425 17.481698 -0.463627 31.866710 0.61445556E+03 0.15288632E+05 8.042388 7.870809 0.030117 2.071955 0.993231 27.368235 73.437498 0.651101 0.378076 -1.123176 0.001970 -0.006571 0.016616 0.017976 -0.017008 -0.088448 0.056586 -0.011758 -0.022971 -0.101880 -0.009129 0.111009 8.040670 8.021707 -1.364811 -1.165459 7.795154 1.250398 8.305148 -0.000000 475 O 5.458688 11.154257 18.115383 -0.441911 27.277224 0.44777008E+03 0.10227061E+05 7.059393 6.534713 0.954046 2.400766 0.996046 25.293935 63.660993 0.749861 0.357626 -1.146328 0.012793 -0.006370 0.008397 0.016576 -0.043985 0.042519 -0.037529 0.050808 -0.400116 -0.145886 0.016592 0.129294 7.365389 9.254834 -1.968855 0.820165 7.584640 -0.514692 5.256693 -0.000000 476 O 9.589426 6.851611 19.720314 -0.482155 36.616636 0.64832845E+03 0.16331552E+05 8.850887 8.065593 0.074818 2.079281 0.992790 27.745259 74.644095 0.646197 0.376278 -1.125738 -0.003043 0.006869 -0.009480 0.012096 0.062669 0.032881 0.079915 0.054959 0.068477 -0.104721 -0.013337 0.118058 9.435916 9.955355 2.108578 3.450565 9.133508 2.172492 9.218886 -0.000000 477 O 11.045156 10.402340 18.088257 -0.498407 31.982341 0.55291007E+03 0.13348668E+05 7.930401 7.322297 0.638489 2.261497 0.996699 27.121836 70.810836 0.697672 0.363640 -1.138441 0.000835 -0.000725 0.018390 0.018423 -0.034273 0.071242 0.032859 -0.014368 0.296666 -0.112328 -0.016309 0.128637 8.111300 7.948959 0.584232 2.165532 6.721357 0.584670 9.663585 -0.000000 478 O 10.732275 10.006425 20.192752 -0.463627 31.866710 0.61445555E+03 0.15288632E+05 8.042388 7.870809 0.030117 2.071955 0.993231 27.368235 73.437497 0.651101 0.378076 -1.123176 -0.001970 -0.006571 -0.016616 0.017976 0.017008 -0.088448 -0.056586 -0.011758 -0.022971 -0.101880 -0.009129 0.111009 8.040670 8.021707 1.364812 -1.165459 7.795154 -1.250398 8.305148 -0.000000 479 O 0.512312 11.154257 19.559067 -0.441911 27.277230 0.44777020E+03 0.10227065E+05 7.059395 6.534714 0.954045 2.400766 0.996046 25.293937 63.661003 0.749861 0.357626 -1.146328 -0.012793 -0.006370 -0.008397 0.016576 0.043986 0.042519 0.037529 0.050808 -0.400116 -0.145886 0.016592 0.129294 7.365391 9.254836 1.968856 0.820165 7.584641 0.514692 5.256694 -0.000000 480 O 8.956500 4.973222 18.837225 -0.419316 27.174499 0.44930362E+03 0.10275228E+05 7.075460 6.580351 0.747291 2.346050 0.993395 24.953355 62.931279 0.741080 0.361401 -1.142837 -0.000000 0.016082 -0.000000 0.016082 0.000000 -0.060017 0.000000 -0.151930 -0.274924 -0.128328 0.006542 0.121786 7.391242 6.469346 -0.000000 0.373245 10.559700 -0.000000 5.144680 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000010 The total net atomic charge of the unit cell is 0.000005 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= 128612 The rms potential error without charges in kcal/mol is= 4.51430 The rms potential error with partial charges in kcal/mol is= 1.42743 The RRMSE value at monopole order= 0.31620 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.44784 The RRMSE value at monopole order with cloud penetration is= 0.32072 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.44131 The RRMSE value at dipole order= 0.09776 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.44281 The RRMSE value at dipole order with cloud penetration= 0.09809 ****************************************************** 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.