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17.099591 0.233962 C 9.503462 5.628661 9.749021 0.496546 C 8.649294 5.020987 8.696509 0.233953 C -6.541528 10.691255 4.509852 0.496513 C -6.829717 12.106680 4.163268 0.233961 C -6.541528 -1.439872 11.513838 0.496513 C -6.829717 -2.447726 12.566350 0.233961 C 12.260311 -2.603708 4.509852 0.496513 C 13.690851 -2.403611 4.163268 0.233961 C 0.822960 -6.647373 11.513838 0.496513 C -0.031194 -7.255027 12.566350 0.233961 C 2.138974 10.836162 9.749021 0.496546 C 1.850771 9.828288 8.696509 0.233953 C 10.819439 -1.584680 16.753007 0.496480 C 10.531256 -0.169248 17.099591 0.233962 C 16.538068 11.257138 0.000000 0.496513 C 17.392222 10.041809 0.000000 0.233961 C 5.100717 19.344600 0.000000 0.496513 C 3.670177 19.744800 0.000000 0.233961 C -2.138783 -3.024684 14.258873 0.496481 C -1.850600 -2.617133 12.859777 0.233962 C 6.541682 9.251298 7.003986 0.496546 C 6.829885 9.658876 8.403082 0.233953 C -2.138783 13.860931 4.509852 0.496481 C -1.850600 12.445499 4.163268 0.233962 C 6.541682 1.440089 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7.898411 0.000000 -0.193302 C 10.013913 2.314202 17.688572 -0.193355 C 16.204711 -2.063570 3.574287 -0.193302 C -1.510337 -8.326709 14.422597 -0.193302 C 1.333397 8.076478 6.840262 -0.193313 C -7.347067 14.590120 3.574287 -0.193302 C 7.170126 3.949270 6.840262 -0.193316 C -1.156081 10.212613 17.688572 -0.193355 C -7.347067 -4.199501 14.422597 -0.193302 C -1.510337 16.653690 0.000000 -0.193302 C 10.013913 14.161754 10.848311 -0.193355 C 1.333397 1.885700 10.414548 -0.193313 C 16.204711 4.127208 0.000000 -0.193302 N 13.137064 7.681148 2.472871 -0.258403 N 11.725610 3.339118 3.457341 -0.257342 N -5.817513 2.670218 18.789988 -0.258402 N -9.440757 -0.107861 17.805518 -0.257386 N 11.380179 11.810848 6.291680 -0.258422 N 14.701346 14.802534 7.646124 -0.257361 N -1.338419 2.390288 14.971179 -0.258417 N 0.375112 6.518711 13.616735 -0.257343 N -4.223785 10.577171 13.374338 -0.258422 N -5.635195 13.600793 16.642440 -0.257361 N 11.543359 2.661538 9.555529 -0.258417 N 7.920153 3.198029 12.453657 -0.257343 N -5.980743 11.819456 7.888521 -0.258403 N -2.659620 11.496565 4.620419 -0.257342 N 16.022482 -0.505663 11.707330 -0.258402 N 17.735974 -3.742885 8.809202 -0.257386 N 4.456659 18.570033 5.415650 -0.258402 N 3.045192 19.888440 1.163078 -0.257386 N 2.862892 -5.331355 14.180201 -0.258403 N -0.760339 -3.089766 12.266543 -0.257342 N 2.699723 13.198049 7.082658 -0.258417 N 6.020872 10.529253 8.996316 -0.257342 N 7.342037 -1.884224 15.847209 -0.258422 N 9.055586 -2.775425 20.099781 -0.257361 N 5.817764 -2.669864 18.789988 -0.258403 N 9.440995 0.108197 17.805518 -0.257342 N 4.223997 16.871000 2.472871 -0.258402 N 5.635464 21.213048 3.457341 -0.257386 N 1.338619 -2.390006 14.971179 -0.258422 N -0.374930 -6.518454 13.616735 -0.257361 N 5.980933 12.741372 6.291680 -0.258417 N 2.659784 9.749711 7.646124 -0.257342 N -2.699523 12.732794 7.888521 -0.258422 N -6.020690 13.055623 4.620419 -0.257361 N 10.019075 0.505884 11.707330 -0.258417 N 8.305544 3.743051 8.809202 -0.257343 N -4.456408 13.975182 13.374338 -0.258403 N -3.044954 10.951622 16.642440 -0.257342 N 14.498169 -2.661358 9.555529 -0.258402 N 18.121413 -3.197794 12.453657 -0.257386 N -7.341826 1.884523 15.847209 -0.258402 N -9.055318 2.775805 20.099781 -0.257386 N 14.661399 11.354186 7.082658 -0.258403 N 11.340276 14.023017 8.996316 -0.257342 N -2.862703 5.331622 14.180201 -0.258417 N 0.760503 3.089998 12.266543 -0.257343 N 12.904441 5.982170 5.415650 -0.258422 N 14.315851 4.663683 1.163078 -0.257361 N -4.456408 4.595103 18.789988 -0.258403 N -3.044954 8.937133 17.805518 -0.257342 N 14.498169 9.606033 2.472871 -0.258402 N 18.121413 12.384112 3.457341 -0.257386 N -2.699523 0.465403 14.971179 -0.258422 N -6.020690 -2.526283 13.616735 -0.257361 N 10.019075 9.885963 6.291680 -0.258417 N 8.305544 5.757540 7.646124 -0.257343 N 12.904441 1.699080 7.888521 -0.258422 N 14.315851 -1.324542 4.620419 -0.257361 N -2.862703 9.614713 11.707330 -0.258417 N 0.760503 9.078222 8.809202 -0.257343 N 14.661399 0.456795 13.374338 -0.258403 N 11.340276 0.779686 16.642440 -0.257342 N -7.341826 12.781914 9.555529 -0.258402 N -9.055318 16.019136 12.453657 -0.257386 N 4.223997 -6.293782 15.847209 -0.258402 N 5.635464 -7.612189 20.099781 -0.257386 N 5.817764 17.607606 7.082658 -0.258403 N 9.440995 15.366017 8.996316 -0.257342 N 5.980933 -0.921798 14.180201 -0.258417 N 2.659784 1.746998 12.266543 -0.257342 N 1.338619 14.160475 5.415650 -0.258422 N -0.374930 15.051676 1.163078 -0.257361 N 2.862892 14.946115 2.472871 -0.258403 N -0.760339 12.168054 3.457341 -0.257342 N 4.456659 -4.594749 18.789988 -0.258402 N 3.045192 -8.936797 17.805518 -0.257386 N 7.342037 14.666257 6.291680 -0.258422 N 9.055586 18.794705 7.646124 -0.257361 N 2.699723 -0.465121 14.971179 -0.258417 N 6.020872 2.526540 13.616735 -0.257342 N 11.380179 -0.456543 13.374338 -0.258422 N 14.701346 -0.779372 16.642440 -0.257361 N -1.338419 11.770367 9.555529 -0.258417 N 0.375112 8.533200 12.453657 -0.257343 N 13.137064 -1.698931 7.888521 -0.258403 N 11.725610 1.324629 4.620419 -0.257342 N -5.817513 14.937609 11.707330 -0.258402 N -9.440757 15.474045 8.809202 -0.257386 N 16.022482 10.391728 5.415650 -0.258402 N 17.735974 9.500446 1.163078 -0.257386 N -5.980743 0.922065 14.180201 -0.258403 N -2.659620 -1.746766 12.266543 -0.257342 N 11.543359 6.944629 7.082658 -0.258417 N 7.920153 9.186253 8.996316 -0.257343 N -4.223785 6.294081 15.847209 -0.258422 N -5.635195 7.612568 20.099781 -0.257361 O 10.835007 6.171206 3.723127 -0.532479 O 11.683936 5.338865 1.099290 -0.532486 O -6.473775 -0.003517 17.539732 -0.532458 O -7.541453 0.519467 20.163569 -0.532488 O 13.880152 13.180845 5.283820 -0.532458 O 11.847201 14.850399 6.457530 -0.532465 O -0.880073 5.203968 15.979039 -0.532449 O 1.371627 3.843771 14.805329 -0.532500 O -6.525833 12.414902 14.056876 -0.532457 O -5.676877 10.558783 16.089605 -0.532465 O 10.887136 2.915680 12.496182 -0.532449 O 9.819435 4.926480 10.731365 -0.532500 O -3.480779 10.261619 7.205983 -0.532479 O -5.513758 10.443285 5.173254 -0.532486 O 16.480789 -1.039699 8.766677 -0.532458 O 18.732512 -1.376046 10.531494 -0.532488 O 2.154585 18.242244 3.482856 -0.532458 O 3.003549 20.930705 4.073964 -0.532488 O 2.206647 -2.911761 12.489803 -0.532479 O 1.138934 -5.445546 11.630784 -0.532486 O 5.199710 13.385888 8.773056 -0.532449 O 3.166743 11.534668 9.632075 -0.532500 O 7.800370 -4.163869 17.780003 -0.532458 O 10.052086 -2.467324 17.188895 -0.532465 O 6.474009 0.003848 17.539732 -0.532479 O 7.541722 -0.519087 20.163569 -0.532486 O 6.526071 18.380966 3.723127 -0.532458 O 5.677107 19.213257 1.099290 -0.532488 O 0.880286 -5.203667 15.979039 -0.532457 O -1.371430 -3.843492 14.805329 -0.532465 O 3.480946 11.371355 5.283820 -0.532449 O 5.513913 9.701824 6.457530 -0.532500 O -5.199496 14.290618 7.205983 -0.532457 O -3.166545 14.108914 5.173254 -0.532465 O 9.560729 1.039864 8.766677 -0.532449 O 7.309029 1.376245 10.531494 -0.532500 O -2.154351 12.137464 14.056876 -0.532479 O -3.003280 13.993622 16.089605 -0.532486 O 15.154431 -2.915444 12.496182 -0.532458 O 16.222109 -4.926278 10.731365 -0.532488 O -7.800133 4.164204 17.780003 -0.532458 O -10.051856 2.467648 17.188895 -0.532488 O 12.161435 11.166378 8.773056 -0.532479 O 14.194414 13.017615 9.632075 -0.532486 O -2.206480 2.911997 12.489803 -0.532449 O -1.138779 5.445766 11.630784 -0.532500 O 15.206489 6.309923 3.482856 -0.532457 O 14.357533 3.621473 4.073964 -0.532465 O -2.154351 6.105045 17.539732 -0.532479 O -3.003280 6.937386 20.163569 -0.532486 O 15.154431 12.279768 3.723127 -0.532458 O 16.222109 11.756784 1.099290 -0.532488 O -5.199496 -0.904594 15.979039 -0.532457 O -3.166545 -2.574148 14.805329 -0.532465 O 9.560729 7.072283 5.283820 -0.532449 O 7.309029 8.432480 6.457530 -0.532500 O 15.206489 -0.138651 7.205983 -0.532457 O 14.357533 1.717468 5.173254 -0.532465 O -2.206480 9.360571 8.766677 -0.532449 O -1.138779 7.349771 10.531494 -0.532500 O 12.161435 2.014632 14.056876 -0.532479 O 14.194414 1.832966 16.089605 -0.532486 O -7.800133 13.315950 12.496182 -0.532458 O -10.051856 13.652297 10.731365 -0.532488 O 6.526071 -5.965993 17.780003 -0.532458 O 5.677107 -8.654454 17.188895 -0.532488 O 6.474009 15.188012 8.773056 -0.532479 O 7.541722 17.721797 9.632075 -0.532486 O 3.480946 -1.109637 12.489803 -0.532449 O 5.513913 0.741583 11.630784 -0.532500 O 0.880286 16.440120 3.482856 -0.532457 O -1.371430 14.743575 4.073964 -0.532465 O 2.206647 12.272403 3.723127 -0.532479 O 1.138934 12.795338 1.099290 -0.532486 O 2.154585 -6.104715 17.539732 -0.532458 O 3.003549 -6.937006 20.163569 -0.532488 O 7.800370 17.479918 5.283820 -0.532458 O 10.052086 16.119743 6.457530 -0.532465 O 5.199710 0.904896 15.979039 -0.532449 O 3.166743 2.574427 14.805329 -0.532500 O 13.880152 -2.014367 14.056876 -0.532457 O 11.847201 -1.832663 16.089605 -0.532465 O -0.880073 11.236387 12.496182 -0.532449 O 1.371627 10.900006 10.731365 -0.532500 O 10.835007 0.138787 7.205983 -0.532479 O 11.683936 -1.717371 5.173254 -0.532486 O -6.473775 15.191695 8.766677 -0.532458 O -7.541453 17.202529 10.531494 -0.532488 O 16.480789 8.112047 3.482856 -0.532458 O 18.732512 9.808603 4.073964 -0.532488 O -3.480779 1.109873 12.489803 -0.532479 O -5.513758 -0.741364 11.630784 -0.532486 O 10.887136 9.364254 8.773056 -0.532449 O 9.819435 6.830485 9.632075 -0.532500 O -6.525833 5.966328 17.780003 -0.532458 O -5.676877 8.654778 17.188895 -0.532465 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 13.020741 5.346740 3.086942 0.775439 169.359807 0.37312717E+04 0.13770954E+06 24.957639 20.311782 1.271870 2.060015 0.996943 82.601871 224.325792 0.400247 0.414639 -1.161549 -0.000002 -0.000219 -0.000113 0.000246 -0.054098 0.093955 -0.022200 0.228510 -0.176253 -0.097582 -0.095252 0.192834 33.607313 18.520282 4.817528 -8.343242 38.964976 -3.782162 43.336682 0.000000 2 Cd -7.979651 1.782408 18.175917 0.775442 170.019938 0.37490792E+04 0.13850737E+06 25.004836 20.348714 1.271997 2.060052 0.996942 82.599461 224.305202 0.400292 0.414172 -1.162080 -0.000209 -0.000074 0.000128 0.000256 -0.113848 0.052488 -0.080803 -0.109665 -0.176331 -0.097837 -0.094831 0.192669 33.674761 33.733864 10.194484 0.789686 23.864907 9.147957 43.425513 0.000000 3 Cd 13.020801 13.067436 7.544488 0.775440 169.359716 0.37312712E+04 0.13770952E+06 24.957630 20.311781 1.271870 2.060015 0.996943 82.601865 224.325771 0.400247 0.414639 -1.161549 -0.000012 0.000214 0.000121 0.000246 -0.012218 0.021481 -0.124729 -0.067451 0.356392 -0.097582 -0.095251 0.192834 33.607297 48.574794 -0.494414 0.859466 31.452165 9.231343 20.794932 0.000000 4 Cd -0.700579 4.355918 13.718371 0.775442 169.740779 0.37417713E+04 0.13818012E+06 24.984865 20.333729 1.271845 2.060012 0.996942 82.600625 224.315728 0.400267 0.414370 -1.161856 0.000208 0.000073 -0.000127 0.000254 0.011721 0.124960 0.021737 0.067882 0.356338 -0.097828 -0.095241 0.193069 33.645964 33.705346 -5.775291 -8.426377 46.416377 -3.892670 20.816169 0.000000 5 Cd -4.340085 12.276193 15.088975 0.775440 169.359768 0.37312717E+04 0.13770955E+06 24.957635 20.311782 1.271870 2.060015 0.996943 82.601870 224.325787 0.400247 0.414639 -1.161549 0.000002 -0.000012 0.000246 0.000246 0.108417 0.000127 0.000213 0.189688 -0.292721 -0.097582 -0.095251 0.192834 33.607303 18.520282 -9.634216 0.000571 45.519183 0.001839 36.782445 0.000000 6 Cd 9.381235 2.573651 10.631429 0.775442 169.740784 0.37417713E+04 0.13818012E+06 24.984865 20.333729 1.271845 2.060012 0.996942 82.600625 224.315728 0.400267 0.414370 -1.161856 -0.000208 0.000147 -0.000000 0.000254 0.102359 0.072630 0.102714 -0.072378 -0.064441 -0.097828 -0.095241 0.193069 33.645963 33.705353 -4.409894 -9.214694 30.587124 -13.031492 36.645413 0.000000 7 Cd -4.340145 12.276109 6.173884 0.775440 169.359779 0.37312717E+04 0.13770954E+06 24.957636 20.311781 1.271870 2.060015 0.996943 82.601865 224.325766 0.400247 0.414639 -1.161550 0.000012 0.000002 -0.000246 0.000246 0.024712 0.000159 0.000191 -0.283822 -0.292721 -0.097582 -0.095251 0.192834 33.607305 48.574804 0.991522 0.001543 15.464664 0.001151 36.782448 0.000000 8 Cd 16.660307 -2.573451 10.631429 0.775442 170.019912 0.37490794E+04 0.13850738E+06 25.004834 20.348715 1.271997 2.060052 0.996942 82.599462 224.305203 0.400292 0.414172 -1.162080 0.000209 -0.000148 -0.000000 0.000256 0.102379 -0.072353 -0.102322 -0.072392 -0.064512 -0.097837 -0.094831 0.192669 33.674754 33.733849 -4.413266 9.223555 30.613249 13.044031 36.677165 0.000000 9 Cd 4.340328 19.205419 3.086942 0.775442 170.019922 0.37490791E+04 0.13850736E+06 25.004836 20.348715 1.271997 2.060052 0.996942 82.599465 224.305223 0.400292 0.414172 -1.162080 -0.000000 0.000222 -0.000128 0.000256 -0.054085 -0.093678 0.022552 0.228411 -0.176331 -0.097837 -0.094831 0.192669 33.674760 18.553858 4.827600 8.361566 39.044896 3.793805 43.425525 0.000000 10 Cd 0.700762 -4.355659 13.718371 0.775440 169.359766 0.37312718E+04 0.13770955E+06 24.957635 20.311782 1.271870 2.060015 0.996943 82.601866 224.325769 0.400247 0.414639 -1.161550 -0.000206 -0.000060 -0.000121 0.000246 0.011695 -0.124756 -0.021323 0.067822 0.356392 -0.097582 -0.095251 0.192834 33.607303 33.665397 -5.765611 8.416922 46.361580 3.887400 20.794933 0.000000 11 Cd 4.340328 11.484807 7.544488 0.775442 169.740769 0.37417712E+04 0.13818011E+06 24.984864 20.333729 1.271845 2.060012 0.996942 82.600626 224.315728 0.400267 0.414370 -1.161856 -0.000000 -0.000220 0.000127 0.000254 -0.012217 -0.021159 0.125060 -0.067532 0.356338 -0.097828 -0.095241 0.193069 33.645962 48.634040 -0.497255 -0.861293 31.487687 -9.242010 20.816160 0.000000 12 Cd 7.979894 -1.782066 18.175917 0.775440 169.359737 0.37312713E+04 0.13770953E+06 24.957632 20.311781 1.271870 2.060015 0.996943 82.601866 224.325773 0.400247 0.414639 -1.161549 0.000206 0.000075 0.000113 0.000246 -0.113889 -0.052249 0.081182 -0.109726 -0.176253 -0.097582 -0.095252 0.192834 33.607301 33.665403 10.172072 -0.784810 23.819840 -9.126798 43.336661 0.000000 13 Cd -4.340085 6.929511 18.175917 0.775440 169.359746 0.37312713E+04 0.13770953E+06 24.957633 20.311781 1.271870 2.060015 0.996943 82.601866 224.325773 0.400247 0.414639 -1.161549 0.000002 0.000219 0.000113 0.000246 -0.054098 0.093955 -0.022200 0.228510 -0.176253 -0.097582 -0.095252 0.192834 33.607303 18.520280 4.817525 -8.343237 38.964960 -3.782160 43.336668 0.000000 14 Cd 16.660307 10.493843 3.086942 0.775442 170.019933 0.37490791E+04 0.13850737E+06 25.004837 20.348715 1.271997 2.060052 0.996942 82.599465 224.305222 0.400292 0.414172 -1.162080 0.000209 0.000074 -0.000128 0.000256 -0.113848 0.052488 -0.080803 -0.109665 -0.176331 -0.097837 -0.094831 0.192669 33.674763 33.733861 10.194474 0.789679 23.864900 9.147961 43.425527 0.000000 15 Cd -4.340145 -0.791185 13.718371 0.775439 169.359782 0.37312717E+04 0.13770954E+06 24.957636 20.311782 1.271870 2.060015 0.996943 82.601866 224.325770 0.400247 0.414639 -1.161550 0.000012 -0.000214 -0.000121 0.000246 -0.012218 0.021481 -0.124729 -0.067451 0.356392 -0.097582 -0.095251 0.192834 33.607307 48.574808 -0.494411 0.859467 31.452176 9.231350 20.794936 0.000000 16 Cd 9.381235 7.920333 7.544488 0.775442 169.740777 0.37417713E+04 0.13818012E+06 24.984865 20.333729 1.271845 2.060012 0.996942 82.600625 224.315727 0.400267 0.414370 -1.161856 -0.000208 -0.000073 0.000127 0.000254 0.011721 0.124960 0.021737 0.067882 0.356338 -0.097828 -0.095241 0.193069 33.645963 33.705342 -5.775280 -8.426371 46.416385 -3.892675 20.816163 0.000000 17 Cd 13.020741 0.000058 6.173884 0.775440 169.359771 0.37312718E+04 0.13770955E+06 24.957635 20.311781 1.271870 2.060015 0.996943 82.601866 224.325767 0.400247 0.414639 -1.161550 -0.000002 0.000012 -0.000246 0.000246 0.108417 0.000127 0.000213 0.189688 -0.292721 -0.097582 -0.095251 0.192834 33.607302 18.520282 -9.634217 0.000569 45.519180 0.001841 36.782444 0.000000 18 Cd -0.700579 9.702600 10.631429 0.775442 169.740782 0.37417713E+04 0.13818012E+06 24.984865 20.333729 1.271845 2.060012 0.996942 82.600625 224.315729 0.400267 0.414370 -1.161856 0.000208 -0.000147 0.000000 0.000254 0.102359 0.072630 0.102714 -0.072378 -0.064441 -0.097828 -0.095241 0.193069 33.645963 33.705357 -4.409892 -9.214694 30.587119 -13.031493 36.645413 0.000000 19 Cd 13.020801 0.000142 15.088975 0.775440 169.359774 0.37312716E+04 0.13770954E+06 24.957636 20.311782 1.271870 2.060015 0.996943 82.601869 224.325785 0.400247 0.414639 -1.161549 -0.000012 -0.000002 0.000246 0.000246 0.024712 0.000159 0.000191 -0.283822 -0.292721 -0.097582 -0.095251 0.192834 33.607307 48.574807 0.991524 0.001541 15.464665 0.001152 36.782449 0.000000 20 Cd -7.979651 14.849702 10.631429 0.775442 170.019908 0.37490793E+04 0.13850737E+06 25.004834 20.348715 1.271997 2.060052 0.996942 82.599461 224.305202 0.400292 0.414172 -1.162080 -0.000209 0.000148 0.000000 0.000256 0.102379 -0.072353 -0.102322 -0.072392 -0.064512 -0.097837 -0.094831 0.192669 33.674754 33.733854 -4.413264 9.223557 30.613243 13.044029 36.677165 0.000000 21 Cd 4.340328 -6.929168 18.175917 0.775442 170.019934 0.37490794E+04 0.13850738E+06 25.004836 20.348715 1.271997 2.060052 0.996942 82.599462 224.305203 0.400292 0.414172 -1.162080 0.000000 -0.000222 0.000128 0.000256 -0.054085 -0.093678 0.022552 0.228411 -0.176331 -0.097837 -0.094831 0.192669 33.674758 18.553858 4.827610 8.361560 39.044906 3.793810 43.425512 0.000000 22 Cd 7.979894 16.631910 7.544488 0.775440 169.359695 0.37312712E+04 0.13770952E+06 24.957629 20.311781 1.271870 2.060015 0.996943 82.601865 224.325772 0.400247 0.414639 -1.161549 0.000206 0.000060 0.000121 0.000246 0.011695 -0.124756 -0.021323 0.067822 0.356392 -0.097582 -0.095252 0.192834 33.607293 33.665387 -5.765612 8.416916 46.361564 3.887397 20.794929 0.000000 23 Cd 4.340328 0.791444 13.718371 0.775442 169.740769 0.37417712E+04 0.13818011E+06 24.984864 20.333729 1.271845 2.060012 0.996942 82.600626 224.315728 0.400267 0.414370 -1.161856 0.000000 0.000220 -0.000127 0.000254 -0.012217 -0.021159 0.125060 -0.067532 0.356338 -0.097828 -0.095241 0.193069 33.645963 48.634040 -0.497267 -0.861286 31.487682 -9.242013 20.816166 0.000000 24 Cd 0.700762 14.058317 3.086942 0.775439 169.359801 0.37312717E+04 0.13770955E+06 24.957639 20.311782 1.271870 2.060015 0.996943 82.601871 224.325792 0.400247 0.414639 -1.161549 -0.000206 -0.000075 -0.000113 0.000246 -0.113889 -0.052249 0.081182 -0.109726 -0.176253 -0.097582 -0.095252 0.192834 33.607312 33.665415 10.172078 -0.784809 23.819845 -9.126803 43.336676 0.000000 25 H 11.289858 7.996637 1.841364 0.108789 1.334214 0.10273693E+02 0.10616827E+03 1.943676 1.833989 -1.010611 2.406001 0.997933 3.430866 9.499237 0.482769 1.227717 -0.724415 -0.046011 -0.022788 -0.007955 0.051958 0.000049 0.010561 -0.002409 0.019789 -0.039305 -0.016882 -0.002970 0.019852 1.953320 2.280791 0.423741 0.083247 1.868122 0.057987 1.711047 -0.000001 26 H 10.003402 3.846112 2.672741 0.109804 1.435000 0.10459318E+02 0.10811684E+03 2.011456 1.827293 -1.033895 2.396937 0.997380 3.396611 9.277671 0.494962 1.197139 -0.732062 -0.024214 0.037675 -0.025726 0.051648 -0.004184 0.011494 -0.010297 0.012751 -0.027451 -0.018354 -0.001139 0.019493 2.117345 1.766884 -0.366635 0.265123 2.486314 -0.616622 2.098835 -0.000000 27 H -4.904330 1.033827 19.421495 0.108776 1.336832 0.10298937E+02 0.10649813E+03 1.946849 1.836793 -1.010646 2.405983 0.997933 3.431638 9.505523 0.482167 1.228455 -0.724281 -0.006144 -0.050972 0.007944 0.051952 -0.006175 0.005805 -0.009116 -0.015405 -0.039280 -0.016866 -0.002946 0.019812 1.956529 1.650093 0.200379 -0.026975 2.505869 -0.098098 1.713625 -0.000001 28 H -8.388685 -1.562566 18.590118 0.109808 1.432745 0.10440000E+02 0.10787000E+03 2.009290 1.825516 -1.033741 2.396999 0.997380 3.396330 9.275640 0.495227 1.197021 -0.732062 0.043598 -0.010267 0.025727 0.051654 -0.007271 0.013554 -0.007389 -0.004637 -0.027449 -0.018360 -0.001140 0.019501 2.114942 2.633515 -0.059046 0.668542 1.614849 -0.044407 2.096463 -0.000000 29 H 11.331561 12.835882 4.601283 0.108777 1.336043 0.10291515E+02 0.10640552E+03 1.946252 1.836246 -1.010668 2.405968 0.997932 3.431630 9.505761 0.482178 1.228609 -0.724236 0.019589 0.041468 -0.024411 0.051954 0.006362 0.002795 -0.013373 -0.013206 0.029454 -0.016879 -0.002934 0.019813 1.955942 1.854879 0.296054 -0.166039 2.267015 -0.294715 1.745932 -0.000001 30 H 14.395786 15.729360 5.947222 0.109817 1.429823 0.10414414E+02 0.10753612E+03 2.005956 1.822763 -1.033674 2.397030 0.997382 3.395354 9.268986 0.495826 1.196347 -0.732189 -0.030699 0.001145 -0.041533 0.051660 0.004201 0.009871 -0.012622 0.000808 0.032086 -0.018376 -0.001161 0.019537 2.111272 2.355928 0.023304 0.730576 1.632503 0.045973 2.345384 -0.000000 31 H -0.355778 2.686157 16.661576 0.108786 1.341396 0.10341002E+02 0.10702867E+03 1.950791 1.840249 -1.010650 2.405979 0.997932 3.431796 9.506301 0.481889 1.228066 -0.724429 0.032565 0.032293 0.024413 0.051955 0.009105 0.013565 0.001850 0.002271 0.029454 -0.016886 -0.002961 0.019847 1.960535 2.040030 0.361102 0.223329 2.091811 0.255673 1.749764 -0.000001 32 H 1.350808 6.539597 15.315637 0.109811 1.434941 0.10458627E+02 0.10810370E+03 2.011067 1.826978 -1.033828 2.396967 0.997381 3.396313 9.275420 0.495127 1.196805 -0.732142 0.011313 -0.028554 0.041525 0.051649 0.003020 0.015191 -0.005071 -0.005919 0.032030 -0.018372 -0.001145 0.019516 2.116906 1.702160 -0.210056 0.200997 2.296687 -0.706996 2.351870 -0.000000 33 H -6.070991 9.872526 13.416864 0.108777 1.336005 0.10291160E+02 0.10640098E+03 1.946216 1.836215 -1.010663 2.405970 0.997932 3.431618 9.505706 0.482182 1.228609 -0.724235 -0.046009 0.004511 0.023707 0.051954 0.009113 -0.005290 0.005456 0.024975 -0.023570 -0.016879 -0.002934 0.019813 1.955905 2.284072 -0.140058 -0.409442 1.702158 0.039126 1.881486 -0.000001 34 H -7.357404 12.667813 16.595661 0.109817 1.429824 0.10414421E+02 0.10753622E+03 2.005957 1.822764 -1.033674 2.397030 0.997382 3.395354 9.268987 0.495826 1.196347 -0.732189 -0.024219 -0.041124 -0.019775 0.051660 0.012073 -0.002094 0.008353 0.009362 -0.037714 -0.018376 -0.001161 0.019537 2.111273 1.762403 0.411209 0.184216 2.720884 0.473976 1.850533 -0.000000 35 H 12.456556 4.026645 10.656945 0.108786 1.341395 0.10340996E+02 0.10702858E+03 1.950789 1.840247 -1.010650 2.405979 0.997932 3.431795 9.506292 0.481890 1.228064 -0.724430 -0.006144 0.032368 0.040173 0.051955 0.008118 0.002459 0.016426 -0.002804 -0.001429 -0.016886 -0.002961 0.019847 1.960533 1.653122 -0.123929 -0.160570 2.000760 0.393360 2.227716 -0.000001 36 H 8.972237 4.604872 13.321181 0.109811 1.434944 0.10458653E+02 0.10810404E+03 2.011071 1.826981 -1.033827 2.396968 0.997381 3.396315 9.275432 0.495127 1.196806 -0.732142 0.043595 0.027412 -0.003966 0.051649 0.015376 -0.000464 0.010666 0.000995 -0.010520 -0.018372 -0.001145 0.019516 2.116910 2.636245 0.609340 -0.283626 2.016270 -0.186633 1.698216 -0.000000 37 H -6.029362 9.843011 7.845995 0.108789 1.334213 0.10273687E+02 0.10616820E+03 1.943675 1.833989 -1.010611 2.406001 0.997933 3.430866 9.499237 0.482769 1.227717 -0.724415 0.019584 -0.041878 -0.023712 0.051958 -0.000769 -0.006894 0.003208 -0.030927 -0.023608 -0.016882 -0.002970 0.019852 1.953319 1.852467 -0.291205 -0.172985 2.128418 0.372221 1.879072 -0.000001 38 H -2.965179 9.561860 4.667198 0.109804 1.434999 0.10459311E+02 0.10811676E+03 2.011456 1.827293 -1.033895 2.396937 0.997380 3.396611 9.277672 0.494962 1.197139 -0.732062 -0.030694 -0.036534 0.019765 0.051648 0.006432 -0.008562 -0.000775 -0.022412 -0.037665 -0.018354 -0.001139 0.019493 2.117344 2.363193 0.623744 -0.387224 2.133395 -0.333080 1.855444 -0.000000 39 H 17.005108 0.810319 10.605914 0.108776 1.336833 0.10298941E+02 0.10649818E+03 1.946849 1.836793 -1.010646 2.405983 0.997933 3.431638 9.505523 0.482167 1.228455 -0.724281 0.032562 0.004996 -0.040172 0.051952 0.007189 -0.014645 -0.007771 -0.008030 -0.001441 -0.016866 -0.002946 0.019812 1.956529 2.035786 0.012812 -0.423023 1.610942 0.020195 2.222860 -0.000001 40 H 18.711658 -2.282043 7.941678 0.109808 1.432745 0.10439997E+02 0.10786996E+03 2.009290 1.825515 -1.033741 2.396999 0.997380 3.396330 9.275640 0.495227 1.197021 -0.732062 0.011313 0.050243 0.003972 0.051654 0.011644 -0.010193 -0.003095 -0.020101 -0.010548 -0.018360 -0.001140 0.019501 2.114942 1.700833 0.278750 0.081306 2.947202 0.329050 1.696792 -0.000000 41 H 2.609461 18.959189 6.004631 0.108776 1.336833 0.10298943E+02 0.10649821E+03 1.946849 1.836793 -1.010646 2.405983 0.997933 3.431638 9.505523 0.482167 1.228455 -0.724281 -0.046009 0.018271 -0.015759 0.051952 -0.009138 -0.005231 -0.003012 0.029179 -0.010977 -0.016866 -0.002946 0.019812 1.956530 2.284840 -0.284704 0.326136 1.803342 -0.097265 1.781407 -0.000001 42 H 1.322995 20.314427 1.994456 0.109808 1.432744 0.10439994E+02 0.10786992E+03 2.009289 1.825515 -1.033740 2.396999 0.997380 3.396330 9.275639 0.495227 1.197021 -0.732062 -0.024212 0.003439 0.045498 0.051654 -0.007847 -0.009378 0.001975 0.027194 0.015893 -0.018360 -0.001140 0.019501 2.114942 1.765144 -0.046222 -0.449371 1.660111 0.140293 2.919571 -0.000000 43 H 3.776067 -5.060071 12.447278 0.108789 1.334213 0.10273687E+02 0.10616819E+03 1.943675 1.833989 -1.010611 2.406001 0.997933 3.430866 9.499237 0.482769 1.227717 -0.724415 -0.006148 0.018598 -0.048124 0.051958 -0.001925 -0.008248 -0.007278 0.013009 0.046080 -0.016882 -0.002970 0.019852 1.953320 1.647638 -0.076628 0.186572 1.823887 -0.293266 2.388434 -0.000001 44 H 0.291723 -3.041905 10.614419 0.109804 1.434999 0.10459318E+02 0.10811684E+03 2.011456 1.827294 -1.033895 2.396937 0.997380 3.396611 9.277671 0.494962 1.197139 -0.732062 0.043592 -0.017144 -0.021758 0.051648 -0.008095 -0.013058 -0.003250 0.013795 0.027908 -0.018354 -0.001139 0.019493 2.117344 2.636822 -0.550472 -0.386016 1.939753 0.231120 1.775458 -0.000000 45 H 2.651128 14.149459 8.815581 0.108786 1.341396 0.10341006E+02 0.10702872E+03 1.950792 1.840249 -1.010650 2.405979 0.997932 3.431796 9.506303 0.481889 1.228066 -0.724429 0.019591 0.000409 0.048118 0.051955 -0.005589 0.004126 0.010220 -0.007693 0.046009 -0.016886 -0.002961 0.019847 1.960536 1.859094 -0.004275 0.340629 1.624356 -0.078561 2.398158 -0.000001 46 H 5.715335 11.537133 10.648440 0.109813 1.434939 0.10458613E+02 0.10810353E+03 2.011065 1.826977 -1.033830 2.396967 0.997381 3.396310 9.275413 0.495127 1.196805 -0.732142 -0.030691 0.035388 0.021756 0.051649 -0.010630 -0.001277 0.013426 -0.000567 0.027907 -0.018371 -0.001145 0.019516 2.116904 2.362655 -0.647016 -0.346455 2.212930 0.286813 1.775127 -0.000000 47 H 8.324656 -3.496075 15.258228 0.108777 1.336043 0.10291523E+02 0.10640562E+03 1.946252 1.836247 -1.010668 2.405968 0.997932 3.431630 9.505760 0.482178 1.228609 -0.724236 0.032567 -0.037286 0.015760 0.051954 -0.016275 0.001110 0.005958 -0.011203 -0.010976 -0.016879 -0.002934 0.019813 1.955942 2.035143 -0.372594 0.200331 2.051778 -0.274972 1.780906 -0.000001 48 H 10.031260 -4.257153 19.268403 0.109817 1.429823 0.10414415E+02 0.10753614E+03 2.005957 1.822764 -1.033674 2.397030 0.997382 3.395354 9.268988 0.495826 1.196347 -0.732189 0.011312 -0.021688 -0.045502 0.051660 -0.014662 -0.004986 0.008217 -0.011310 0.015883 -0.018376 -0.001161 0.019537 2.111272 1.698236 -0.068752 -0.281282 1.721811 0.375969 2.913770 -0.000000 49 H 4.904589 -1.033460 19.421495 0.108789 1.334253 0.10274055E+02 0.10617289E+03 1.943712 1.834021 -1.010616 2.405998 0.997933 3.430879 9.499294 0.482766 1.227716 -0.724415 0.006148 0.050976 0.007955 0.051957 -0.006181 -0.005791 0.009154 -0.015453 -0.039305 -0.016882 -0.002970 0.019852 1.953357 1.647666 0.199895 0.026923 2.501328 0.097818 1.711076 -0.000001 50 H 8.388933 1.562917 18.590118 0.109804 1.435000 0.10459322E+02 0.10811690E+03 2.011457 1.827294 -1.033895 2.396937 0.997380 3.396611 9.277673 0.494961 1.197139 -0.732062 -0.043592 0.010271 0.025726 0.051648 -0.007261 -0.013539 0.007404 -0.004658 -0.027451 -0.018354 -0.001139 0.019493 2.117345 2.636823 -0.059070 -0.669731 1.616378 0.044423 2.098836 -0.000000 51 H 6.071195 16.555499 1.841364 0.108776 1.336833 0.10298951E+02 0.10649833E+03 1.946852 1.836796 -1.010646 2.405983 0.997933 3.431639 9.505534 0.482166 1.228457 -0.724280 0.046009 0.022783 -0.007944 0.051952 0.000038 -0.010529 0.002435 0.019745 -0.039280 -0.016866 -0.002946 0.019812 1.956532 2.284844 0.424794 -0.083497 1.871124 -0.058132 1.713627 -0.000001 52 H 7.357661 20.706040 2.672741 0.109808 1.432744 0.10439995E+02 0.10786993E+03 2.009289 1.825515 -1.033740 2.396999 0.997380 3.396330 9.275638 0.495227 1.197021 -0.732062 0.024212 -0.037683 -0.025727 0.051654 -0.004198 -0.011484 0.010316 0.012747 -0.027449 -0.018361 -0.001140 0.019501 2.114942 1.765143 -0.366057 -0.264712 2.483219 0.615506 2.096463 -0.000000 53 H 0.356000 -2.685843 16.661576 0.108777 1.336004 0.10291148E+02 0.10640083E+03 1.946214 1.836213 -1.010663 2.405971 0.997932 3.431617 9.505699 0.482182 1.228608 -0.724235 -0.032567 -0.032291 0.024411 0.051954 0.009099 -0.013540 -0.001823 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-1.123994 0.011571 -0.009218 0.003763 0.015265 0.002763 0.036088 -0.085199 0.057154 -0.155174 -0.121229 0.041386 0.079843 11.598975 13.459566 -5.232816 4.548547 11.331964 -4.570018 10.005396 -0.000000 584 O 3.166743 2.574427 14.805329 -0.532500 42.590597 0.54711622E+03 0.13256529E+05 9.873760 7.339065 0.005082 2.045361 0.995532 28.051010 74.880112 0.684735 0.369176 -1.127093 -0.013447 0.009340 -0.004896 0.017089 -0.020312 0.011102 -0.068541 0.028214 -0.272257 -0.121521 0.037651 0.083870 13.373136 21.086360 -8.077132 3.148503 11.748785 -2.220288 7.284262 -0.000000 585 O 13.880152 -2.014367 14.056876 -0.532457 39.893258 0.55284855E+03 0.13441539E+05 9.438171 7.405932 -0.082998 2.017381 0.995735 28.110476 75.372247 0.677140 0.372036 -1.123986 0.011574 0.001354 -0.009860 0.015265 -0.032568 -0.015596 0.021461 0.167844 0.176850 -0.121358 0.041499 0.079859 11.599777 13.460352 -1.323003 -6.806857 6.379964 1.710995 14.959014 -0.000000 586 O 11.847201 -1.832663 16.089605 -0.532465 42.588855 0.54710309E+03 0.13255895E+05 9.872847 7.338550 0.005403 2.045458 0.995533 28.049539 74.870923 0.684831 0.369133 -1.127146 -0.013478 -0.000419 0.010550 0.017122 0.000602 -0.023088 -0.018504 0.179177 0.180617 -0.121592 0.037731 0.083861 13.371241 21.082511 1.311043 -8.567832 6.477229 -0.822524 12.553983 -0.000000 587 O -0.880073 11.236387 12.496182 -0.532449 39.889859 0.55281042E+03 0.13440350E+05 9.437535 7.405594 -0.082943 2.017397 0.995735 28.110025 75.369738 0.677169 0.372027 -1.123995 -0.012548 -0.000659 0.008668 0.015265 -0.072077 -0.059871 -0.041160 0.033108 0.087929 -0.121229 0.041386 0.079843 11.598951 14.857319 -2.675190 -7.016144 7.592959 1.413430 12.346576 -0.000000 588 O 1.371627 10.900006 10.731365 -0.532500 42.590616 0.54711637E+03 0.13256534E+05 9.873763 7.339066 0.005082 2.045361 0.995532 28.051012 74.880122 0.684735 0.369176 -1.127093 0.013288 0.000542 -0.010731 0.017089 -0.046836 -0.055521 -0.064357 0.093620 -0.002164 -0.121521 0.037651 0.083871 13.373142 17.863031 1.886544 -9.553355 7.276379 -2.214701 14.980017 -0.000000 589 O 10.835007 0.138787 7.205983 -0.532479 39.892613 0.55284279E+03 0.13441260E+05 9.437801 7.405673 -0.083107 2.017340 0.995733 28.110212 75.369236 0.677188 0.372013 -1.124011 -0.002586 0.011348 0.009850 0.015247 -0.078042 -0.025316 0.007703 -0.089632 0.176818 -0.121293 0.041394 0.079899 11.599461 7.997526 -3.253765 -3.881623 11.841276 5.847260 14.959582 -0.000000 590 O 11.683936 -1.717371 5.173254 -0.532486 42.593146 0.54713699E+03 0.13257150E+05 9.874207 7.339227 0.005007 2.045332 0.995528 28.050948 74.880127 0.684725 0.369178 -1.127092 0.004095 -0.012840 -0.010533 0.017105 -0.055859 0.009858 0.028088 -0.140186 0.180666 -0.121669 0.037662 0.084006 13.374086 7.276775 -3.571262 -2.080582 20.289801 8.354406 12.555683 -0.000000 591 O -6.473775 15.191695 8.766677 -0.532458 39.896112 0.55290453E+03 0.13443186E+05 9.438561 7.406287 -0.082890 2.017412 0.995738 28.110381 75.371796 0.677130 0.372034 -1.123992 0.003572 -0.012051 -0.008672 0.015270 -0.066481 0.018958 0.070325 0.064855 0.087916 -0.121386 0.041472 0.079914 11.600291 10.082742 -4.364449 -3.672066 12.370605 6.144537 12.347526 -0.000000 592 O -7.541453 17.202529 10.531494 -0.532488 42.595918 0.54719695E+03 0.13258898E+05 9.874478 7.339572 0.005329 2.045433 0.995535 28.050983 74.879797 0.684720 0.369172 -1.127102 -0.003933 0.012722 0.010750 0.017114 -0.065859 0.042266 0.073943 -0.013974 -0.002177 -0.121687 0.037715 0.083971 13.374169 7.267219 -1.859843 -1.096606 17.874682 9.745927 14.980605 -0.000000 593 O 16.480789 8.112047 3.482856 -0.532458 39.896117 0.55290469E+03 0.13443191E+05 9.438562 7.406288 -0.082890 2.017412 0.995738 28.110381 75.371795 0.677130 0.372034 -1.123992 -0.012552 -0.007185 -0.004898 0.015270 0.087992 -0.032440 0.046865 0.023515 0.059079 -0.121386 0.041472 0.079914 11.600291 14.859605 7.414831 1.191363 12.383584 1.351448 7.557684 -0.000000 594 O 18.732512 9.808603 4.073964 -0.532488 42.595921 0.54719721E+03 0.13258906E+05 9.874478 7.339574 0.005329 2.045433 0.995535 28.050986 74.879805 0.684720 0.369172 -1.127102 0.013305 0.009044 0.005837 0.017114 0.071590 -0.012746 0.052055 0.115207 0.062470 -0.121687 0.037715 0.083971 13.374167 17.865079 7.330638 6.411177 11.136744 4.443186 11.120680 -0.000000 595 O -3.480779 1.109873 12.489803 -0.532479 39.892592 0.55284251E+03 0.13441252E+05 9.437797 7.405671 -0.083107 2.017340 0.995733 28.110212 75.369235 0.677188 0.372013 -1.124011 0.011561 0.007858 0.006089 0.015247 0.029863 -0.020323 0.063965 0.020131 -0.266241 -0.121293 0.041394 0.079899 11.599455 13.459289 6.556185 2.257754 14.296007 2.859933 7.043070 -0.000000 596 O -5.513758 -0.741364 11.630784 -0.532486 42.593130 0.54713645E+03 0.13257134E+05 9.874204 7.339224 0.005007 2.045332 0.995528 28.050947 74.880124 0.684725 0.369178 -1.127092 -0.013470 -0.008913 -0.005629 0.017105 0.019783 0.012126 0.087253 0.060439 -0.175776 -0.121669 0.037662 0.084006 13.374083 21.088595 6.766061 5.421139 10.323416 3.043295 8.710237 -0.000000 597 O 10.887136 9.364254 8.773056 -0.532449 39.889945 0.55281193E+03 0.13440396E+05 9.437553 7.405607 -0.082945 2.017397 0.995735 28.110038 75.369816 0.677168 0.372028 -1.123994 0.003561 0.013532 -0.006101 0.015265 0.016908 -0.066985 -0.002006 -0.053205 -0.266252 -0.121229 0.041386 0.079843 11.598976 10.081565 5.361257 -1.943458 17.672742 -3.081584 7.042622 -0.000000 598 O 9.819435 6.830485 9.632075 -0.532500 42.590601 0.54711618E+03 0.13256528E+05 9.873761 7.339065 0.005082 2.045362 0.995532 28.051010 74.880116 0.684735 0.369176 -1.127093 -0.003919 -0.015648 0.005640 0.017089 -0.003596 -0.078113 -0.040386 -0.071811 -0.175777 -0.121521 0.037651 0.083870 13.373139 7.266893 1.879339 -1.062388 24.142633 -6.125247 8.709891 -0.000000 599 O -6.525833 5.966328 17.780003 -0.532458 39.893346 0.55284980E+03 0.13441579E+05 9.438189 7.405944 -0.083001 2.017380 0.995735 28.110505 75.372390 0.677139 0.372036 -1.123985 -0.002581 -0.014221 0.004911 0.015265 0.061064 -0.054903 0.015114 -0.128861 0.059083 -0.121358 0.041499 0.079860 11.599801 7.998226 4.989049 -0.877179 19.243664 -1.574075 7.557512 -0.000000 600 O -5.676877 8.654778 17.188895 -0.532465 42.588861 0.54710288E+03 0.13255889E+05 9.872848 7.338550 0.005403 2.045458 0.995533 28.049542 74.870945 0.684831 0.369133 -1.127145 0.004098 0.015560 -0.005851 0.017121 0.019476 -0.053235 -0.005200 -0.179498 0.062477 -0.121592 0.037731 0.083861 13.371243 7.275970 3.586810 -2.051744 21.719348 -7.523201 11.118410 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000040 The total net atomic charge of the unit cell is -0.000004 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= 1730857 The rms potential error without charges in kcal/mol is= 7.60199 The rms potential error with partial charges in kcal/mol is= 0.58499 The RRMSE value at monopole order= 0.07695 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.57174 The RRMSE value at monopole order with cloud penetration is= 0.07521 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.24649 The RRMSE value at dipole order= 0.16397 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.22998 The RRMSE value at dipole order with cloud penetration= 0.16180 ****************************************************** 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.