180 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.580000 0.000000 0.000000 }, { 6.289995 12.281472 0.000000 }, { 6.289950 0.000033 16.783041 }] Ag 15.329183 4.155345 16.339969 0.227794 Ag 12.975717 1.985455 16.339969 0.227935 Ag 12.975739 4.155331 8.834593 0.228258 Ag 15.329206 1.985440 8.834593 0.228163 Ag 9.830762 8.126160 0.443072 0.227798 Ag 12.184228 10.296050 0.443072 0.227930 Ag 12.184206 8.126174 7.948448 0.228258 Ag 9.830739 10.296065 7.948448 0.228165 H 10.973527 3.063003 1.768933 0.079574 H 12.858011 1.871700 1.993825 0.115103 H 10.222497 11.834431 2.215361 0.098540 H 17.430803 2.797748 14.705301 0.098550 H 2.115949 0.842513 2.128090 0.117333 H 6.783091 1.631009 14.832852 0.111341 H 16.790476 11.846738 15.141660 0.083875 H 8.564419 0.712355 14.980542 0.116663 H 4.751459 3.077740 1.768933 0.079404 H 15.446974 4.269044 1.993825 0.115322 H 11.792483 6.587786 2.215361 0.098487 H 10.874107 3.343046 14.705301 0.098905 H 13.609036 5.298231 2.128090 0.117602 H 8.941818 4.509786 14.832852 0.112914 H 17.804426 6.575530 15.141660 0.084879 H 19.740489 5.428440 14.980542 0.116701 H 11.041445 3.063012 6.622588 0.079497 H 9.156962 1.871709 6.397695 0.115630 H 11.792469 11.834439 6.176159 0.098999 H 10.874120 2.797740 10.469261 0.099221 H 7.319025 0.842521 6.263431 0.117740 H 8.941833 1.631000 10.341710 0.112396 H 11.514439 11.846728 10.032902 0.084938 H 7.160505 0.712345 10.194019 0.115991 H 4.683513 3.077750 6.622588 0.079640 H 6.567997 4.269052 6.397695 0.114349 H 10.222487 6.587794 6.176159 0.098543 H 17.430815 3.343037 10.469261 0.098518 H 8.405935 5.298239 6.263431 0.116816 H 6.783103 4.509777 10.341710 0.111755 H 10.500493 6.575520 10.032902 0.084071 H 8.564431 5.428431 10.194019 0.115449 H 14.186418 9.218502 15.014108 0.079573 H 12.301934 10.409805 14.789216 0.115102 H 14.937448 0.447074 14.567680 0.098539 H 7.729142 9.483757 2.077740 0.098549 H 23.043996 11.438992 14.654951 0.117333 H 18.376854 10.650496 1.950189 0.111340 H 8.369469 0.434767 1.641381 0.083875 H 16.595526 11.569150 1.802499 0.116663 H 20.408486 9.203765 15.014108 0.079401 H 9.712971 8.012461 14.789216 0.115319 H 13.367462 5.693719 14.567680 0.098483 H 14.285838 8.938459 2.077740 0.098902 H 11.550909 6.983274 14.654951 0.117599 H 16.218127 7.771719 1.950189 0.112911 H 7.355519 5.705975 1.641381 0.084874 H 5.419456 6.853065 1.802499 0.116698 H 14.118500 9.218493 10.160453 0.079498 H 16.002983 10.409796 10.385346 0.115631 H 13.367476 0.447066 10.606882 0.098999 H 14.285825 9.483765 6.313780 0.099222 H 17.840920 11.438984 10.519610 0.117740 H 16.218112 10.650505 6.441331 0.112397 H 13.645506 0.434777 6.750139 0.084938 H 17.999440 11.569160 6.589022 0.115991 H 20.476432 9.203755 10.160453 0.079641 H 18.591948 8.012453 10.385346 0.114350 H 14.937458 5.693711 10.606882 0.098543 H 7.729130 8.938468 6.313780 0.098519 H 16.754010 6.983266 10.519610 0.116817 H 18.376842 7.771728 6.441331 0.111756 H 14.659452 5.705985 6.750139 0.084072 H 16.595514 6.853074 6.589022 0.115449 C 13.255545 1.621154 0.023496 0.086700 C 1.925997 0.876897 0.133593 0.096665 C 11.393702 2.753508 0.999598 0.049109 C 12.538482 2.060833 1.141247 -0.204847 C 9.896677 12.080059 1.376209 0.077034 C 17.780525 2.608615 15.547809 0.076237 C 2.500900 0.545300 1.335930 -0.192469 C 18.955497 1.913484 15.621655 -0.203918 C 16.337594 12.062893 15.927106 0.046548 C 8.891497 0.491290 15.823051 -0.193121 C 2.469452 4.519582 0.023496 0.086827 C 13.798999 5.263839 0.133593 0.095377 C 4.331290 3.387232 0.999598 0.049198 C 3.186509 4.079907 1.141247 -0.204193 C 12.118307 6.342155 1.376209 0.076600 C 10.524380 3.532182 15.547809 0.077752 C 13.224090 5.595441 1.335930 -0.192151 C 9.349408 4.227313 15.621655 -0.206209 C 18.257304 6.359378 15.927106 0.043148 C 19.413407 5.649508 15.823051 -0.190561 C 8.759428 1.621171 8.368024 0.086174 C 7.508977 0.876913 8.257927 0.097352 C 10.621271 2.753521 7.391923 0.049122 C 9.476492 2.060845 7.250274 -0.205626 C 12.118288 12.080070 7.015311 0.076861 C 10.524398 2.608604 9.626752 0.075649 C 6.934075 0.545311 7.055590 -0.192494 C 9.349427 1.913472 9.552907 -0.205088 C 11.967322 12.062880 9.247456 0.044697 C 6.833428 0.491277 9.351510 -0.191291 C 6.965519 4.519598 8.368024 0.087888 C 8.215971 5.263855 8.257927 0.096253 C 5.103683 3.387245 7.391923 0.049834 C 6.248463 4.079919 7.250274 -0.204344 C 9.896663 6.342166 7.015311 0.076848 C 17.780542 3.532170 9.626752 0.077879 C 8.790881 5.595453 7.055590 -0.191194 C 6.375514 4.227301 9.552907 -0.205909 C 10.047616 6.359364 9.247456 0.045632 C 8.891514 5.649496 9.351510 -0.190184 C 5.614450 10.660318 -0.023496 0.086712 C 23.233948 11.404608 16.649448 0.096678 C 13.766243 9.527997 15.783443 0.049114 C 12.621463 10.220672 15.641794 -0.204839 C 15.263268 0.201446 15.406832 0.077036 C 7.379420 9.672890 1.235232 0.076240 C 22.659045 11.736205 15.447111 -0.192463 C 6.204448 10.368021 1.161386 -0.203912 C 8.822351 0.218612 0.855935 0.046549 C 16.268448 11.790215 0.959990 -0.193117 C 16.400543 7.761890 -0.023496 0.086864 C 11.360946 7.017666 16.649448 0.095415 C 20.828655 8.894273 15.783443 0.049204 C 21.973436 8.201598 15.641794 -0.204176 C 13.041638 5.939350 15.406832 0.076607 C 14.635565 8.749323 1.235232 0.077758 C 11.935855 6.686064 15.447111 -0.192135 C 15.810537 8.054192 1.161386 -0.206193 C 6.902641 5.922127 0.855935 0.043159 C 5.746538 6.631997 0.959990 -0.190548 C 16.400517 10.660334 8.415017 0.086170 C 17.650968 11.404592 8.525114 0.097347 C 14.538674 9.527984 9.391118 0.049121 C 15.683453 10.220660 9.532767 -0.205628 C 13.041657 0.201435 9.767730 0.076862 C 14.635547 9.672901 7.156289 0.075645 C 18.225870 11.736194 9.727451 -0.192495 C 15.810518 10.368033 7.230134 -0.205093 C 13.192623 0.218625 7.535585 0.044694 C 18.326517 11.790228 7.431531 -0.191295 C 18.194426 7.761907 8.415017 0.087876 C 16.943974 7.017650 8.525114 0.096241 C 20.056262 8.894260 9.391118 0.049833 C 18.911482 8.201586 9.532767 -0.204348 C 15.263282 5.939339 9.767730 0.076848 C 7.379403 8.749335 7.156289 0.077874 C 16.369064 6.686052 9.727451 -0.191197 C 18.784431 8.054204 7.230134 -0.205916 C 15.112329 5.922141 7.535585 0.045626 C 16.268431 6.632009 7.431531 -0.190190 C 14.152459 3.070394 13.355944 0.517125 C 14.152464 3.070391 11.818617 0.517205 C 11.007486 9.211111 3.427097 0.517125 C 11.007481 9.211114 4.964424 0.517206 N 17.116297 3.025450 16.606819 -0.172971 N 10.568452 11.658065 0.299074 -0.187454 N 11.188601 3.115351 16.606819 -0.174953 N 11.446538 6.764144 0.299074 -0.186415 N 11.188625 3.025435 8.567742 -0.173388 N 11.446513 11.658080 8.092447 -0.186997 N 17.116321 3.115335 8.567742 -0.175297 N 10.568431 6.764159 8.092447 -0.187189 N 8.043648 9.256055 0.176222 -0.172956 N 14.591493 0.623440 16.483967 -0.187450 N 13.971344 9.166154 0.176222 -0.174913 N 13.713407 5.517361 16.483967 -0.186375 N 13.971320 9.256070 8.215299 -0.173397 N 13.713432 0.623425 8.690594 -0.186997 N 8.043624 9.166170 8.215299 -0.175313 N 14.591514 5.517346 8.690594 -0.187200 O 15.082119 3.642712 13.905756 -0.585216 O 13.222796 2.498079 13.905756 -0.585942 O 13.222803 3.642707 11.268805 -0.585715 O 15.082127 2.498074 11.268805 -0.585562 O 10.077826 8.638793 2.877285 -0.585217 O 11.937149 9.783426 2.877285 -0.585943 O 11.937142 8.638798 5.514236 -0.585718 O 10.077818 9.783431 5.514236 -0.585561 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 15.329183 4.155345 16.339969 0.227794 254.373505 0.59777209E+04 0.24588849E+06 31.817328 25.560206 1.054511 1.967149 0.999008 91.847144 255.384247 0.363312 0.409849 -1.175909 0.015769 -0.007209 -0.210650 0.211362 -0.023050 -0.027215 -0.021402 0.030129 0.041416 -0.050748 0.012399 0.038349 40.418747 58.632650 -22.557909 3.158049 42.960049 2.352195 19.663541 0.000038 2 Ag 12.975717 1.985455 16.339969 0.227935 254.449555 0.59784030E+04 0.24592822E+06 31.825280 25.563086 1.053472 1.966830 0.999004 91.850346 255.415015 0.363254 0.409895 -1.175854 -0.015959 0.007151 -0.210587 0.211312 -0.022820 0.027027 0.021104 0.030192 0.041237 -0.050291 0.012136 0.038155 40.433385 58.654795 -22.574475 -3.162298 42.978353 -2.349307 19.667005 0.000039 3 Ag 12.975739 4.155331 8.834593 0.228258 254.343179 0.59758251E+04 0.24579231E+06 31.816177 25.557115 1.052875 1.966795 0.999007 91.831760 255.336431 0.363311 0.409880 -1.175880 -0.014903 -0.006503 0.210909 0.211535 0.023427 -0.027321 0.021442 0.030888 0.039959 -0.051121 0.012654 0.038467 40.421473 58.639063 22.567408 3.159260 42.964379 -2.349756 19.660979 -0.000061 4 Ag 15.329206 1.985440 8.834593 0.228163 254.333743 0.59757432E+04 0.24578833E+06 31.814870 25.556893 1.052413 1.966713 0.999003 91.832689 255.339457 0.363313 0.409879 -1.175880 0.015770 0.007329 0.210668 0.211384 0.022932 0.027456 -0.021603 0.032394 0.040321 -0.051183 0.012196 0.038986 40.418469 58.637417 22.563483 -3.162501 42.958350 2.347514 19.659639 -0.000061 5 Ag 9.830762 8.126160 0.443072 0.227798 254.373095 0.59776858E+04 0.24588668E+06 31.817297 25.560125 1.054509 1.967150 0.999008 91.846954 255.383516 0.363312 0.409849 -1.175909 -0.015768 0.007203 0.210646 0.211359 -0.023051 -0.027215 -0.021400 0.030129 0.041425 -0.050748 0.012397 0.038351 40.418801 58.632687 -22.558125 3.157974 42.960212 2.352215 19.663505 0.000038 6 Ag 12.184228 10.296050 0.443072 0.227930 254.450257 0.59784464E+04 0.24593046E+06 31.825335 25.563184 1.053474 1.966829 0.999004 91.850598 255.415978 0.363253 0.409895 -1.175853 0.015957 -0.007146 0.210588 0.211312 -0.022818 0.027027 0.021104 0.030193 0.041243 -0.050291 0.012135 0.038156 40.433372 58.654593 -22.574395 -3.162259 42.978476 -2.349348 19.667046 0.000039 7 Ag 12.184206 8.126174 7.948448 0.228258 254.342637 0.59758128E+04 0.24579167E+06 31.816132 25.557088 1.052874 1.966796 0.999007 91.831682 255.336116 0.363311 0.409880 -1.175880 0.014902 0.006505 -0.210904 0.211530 0.023426 -0.027320 0.021442 0.030886 0.039965 -0.051120 0.012654 0.038467 40.421398 58.638980 22.567326 3.159277 42.964263 -2.349739 19.660952 -0.000061 8 Ag 9.830739 10.296065 7.948448 0.228165 254.332902 0.59757090E+04 0.24578656E+06 31.814803 25.556817 1.052410 1.966714 0.999003 91.832483 255.338660 0.363314 0.409879 -1.175880 -0.015770 -0.007330 -0.210662 0.211379 0.022932 0.027455 -0.021603 0.032392 0.040328 -0.051183 0.012196 0.038987 40.418417 58.637412 22.563488 -3.162510 42.958251 2.347491 19.659588 -0.000060 9 H 10.973527 3.063003 1.768933 0.079574 1.337938 0.10250838E+02 0.10571784E+03 1.915193 1.804773 -1.027803 2.375619 0.996821 3.598647 9.906091 0.498425 1.191563 -0.730920 -0.017168 0.015061 0.040552 0.046541 -0.010507 -0.001641 0.004088 0.009157 0.068484 -0.023015 -0.000506 0.023521 1.947854 1.865923 -0.247629 -0.451752 1.757320 0.337271 2.220319 0.000004 10 H 12.858011 1.871700 1.993825 0.115103 1.056454 0.79481363E+01 0.76992246E+02 1.637621 1.592332 -0.876791 2.458382 0.999141 3.311550 8.862386 0.528556 1.196281 -0.729499 0.011175 -0.007587 0.030032 0.032930 -0.010671 -0.000137 0.000424 0.009092 0.044370 -0.018997 0.004193 0.014804 1.634333 1.563537 -0.148701 0.218531 1.452611 -0.147302 1.886852 0.000003 11 H 10.222497 11.834431 2.215361 0.098540 1.164265 0.83600275E+01 0.82988426E+02 1.836452 1.695784 -0.947725 2.428910 0.998020 3.528284 9.935618 0.478334 1.289926 -0.707456 0.012696 -0.015028 0.043970 0.048171 -0.007820 -0.002018 0.001465 0.005027 0.049932 -0.016536 -0.000471 0.017007 1.915422 1.726669 -0.278456 0.468629 1.695630 -0.412416 2.323968 0.000002 12 H 17.430803 2.797748 14.705301 0.098550 1.166116 0.84709409E+01 0.84283622E+02 1.824407 1.696144 -1.065573 2.371059 0.997051 3.573193 10.041220 0.483358 1.273577 -0.710417 -0.017670 0.009598 -0.043966 0.048347 -0.009476 -0.005279 0.001745 0.005278 0.048809 -0.018071 0.000019 0.018052 1.885799 1.827669 -0.178382 0.511597 1.536504 -0.254467 2.293224 0.000005 13 H 2.115949 0.842513 2.128090 0.117333 1.042197 0.77936710E+01 0.75116453E+02 1.622832 1.576495 -0.887671 2.457881 0.998900 3.282926 8.759858 0.531421 1.195843 -0.729663 -0.012841 0.011064 0.029415 0.033949 -0.010649 -0.000040 0.001884 0.008500 0.047697 -0.019482 0.003422 0.016060 1.619613 1.576718 -0.193746 -0.202917 1.486712 0.159427 1.795408 0.000004 14 H 6.783091 1.631009 14.832852 0.111341 1.044595 0.78793924E+01 0.76273393E+02 1.631284 1.589294 -0.871606 2.456931 0.999080 3.357104 9.024640 0.526355 1.202118 -0.727536 0.014304 -0.011600 -0.028301 0.033766 -0.010332 0.000087 0.001896 0.010270 0.045994 -0.019283 0.003799 0.015484 1.626875 1.634257 -0.192446 -0.217171 1.454142 0.146037 1.792226 0.000004 15 H 16.790476 11.846738 15.141660 0.083875 1.363292 0.10391404E+02 0.10825295E+03 1.997786 1.862659 -0.976270 2.405808 0.997333 3.643902 10.303479 0.469588 1.252056 -0.717126 0.021095 -0.004726 -0.043305 0.048401 -0.007713 -0.004542 -0.002112 0.011903 0.064882 -0.020918 -0.001485 0.022403 2.047544 2.073399 -0.245469 -0.550268 1.711425 0.229850 2.357808 0.000001 16 H 8.564419 0.712355 14.980542 0.116663 1.052431 0.79003645E+01 0.76606190E+02 1.647191 1.597336 -0.975302 2.414406 0.998083 3.358447 9.066392 0.521570 1.211091 -0.725436 -0.010861 0.009015 -0.029447 0.032655 -0.009820 -0.001706 -0.001162 0.015117 0.050226 -0.020849 0.003941 0.016908 1.650335 1.602000 -0.168845 0.214687 1.459461 -0.167837 1.889546 0.000004 17 H 4.751459 3.077740 1.768933 0.079404 1.337377 0.10244176E+02 0.10560875E+03 1.912495 1.802470 -1.020290 2.378550 0.996913 3.598840 9.897621 0.499566 1.189297 -0.731429 0.017024 -0.015404 0.040736 0.046761 -0.010595 0.001755 -0.003999 0.009380 0.068448 -0.023121 -0.000390 0.023511 1.945030 1.863317 -0.247022 0.450649 1.755020 -0.336442 2.216754 0.000004 18 H 15.446974 4.269044 1.993825 0.115322 1.057020 0.79534877E+01 0.77057613E+02 1.638184 1.592833 -0.873418 2.459903 0.999181 3.312449 8.865782 0.528486 1.196229 -0.729501 -0.011125 0.007636 0.030028 0.032920 -0.010852 0.000261 -0.000393 0.009135 0.043967 -0.019103 0.004428 0.014675 1.634899 1.563946 -0.148722 -0.218652 1.453055 0.147381 1.887697 0.000003 19 H 11.792483 6.587786 2.215361 0.098487 1.164320 0.83589084E+01 0.82952125E+02 1.834143 1.693822 -0.937935 2.432765 0.998209 3.527784 9.923940 0.479525 1.287115 -0.708033 -0.012694 0.015055 0.043967 0.048175 -0.007990 0.001939 -0.001489 0.004881 0.050436 -0.016760 -0.000399 0.017159 1.912912 1.724551 -0.277853 -0.467623 1.693605 0.411545 2.320580 0.000002 20 H 10.874107 3.343046 14.705301 0.098905 1.165242 0.84617581E+01 0.84161359E+02 1.822738 1.694642 -1.067379 2.370659 0.997063 3.570424 10.028456 0.483869 1.272701 -0.710607 0.017857 -0.009834 -0.043651 0.048177 -0.009453 0.005411 -0.001791 0.005661 0.049539 -0.018221 -0.000129 0.018350 1.884029 1.825884 -0.178175 -0.511021 1.535149 0.254225 2.291055 0.000006 21 H 13.609036 5.298231 2.128090 0.117602 1.039227 0.77634574E+01 0.74732056E+02 1.617588 1.571690 -0.875918 2.462518 0.999018 3.278361 8.734372 0.533266 1.193191 -0.730269 0.012751 -0.011169 0.029476 0.034002 -0.010771 -0.000104 -0.001885 0.008815 0.047516 -0.019632 0.003643 0.015989 1.614331 1.571736 -0.192642 0.201680 1.482230 -0.158443 1.789027 0.000004 22 H 8.941818 4.509786 14.832852 0.112914 1.042542 0.78667175E+01 0.76175542E+02 1.634774 1.592599 -0.894852 2.448643 0.998928 3.354673 9.041069 0.523159 1.209068 -0.725959 -0.013982 0.011122 -0.027373 0.032688 -0.010368 -0.000071 -0.002035 0.010198 0.046315 -0.019363 0.003748 0.015615 1.630366 1.637789 -0.193091 0.217759 1.457078 -0.146442 1.796230 0.000004 23 H 17.804426 6.575530 15.141660 0.084879 1.358873 0.10353482E+02 0.10777380E+03 1.994726 1.860266 -0.976905 2.406390 0.997370 3.638530 10.288784 0.469444 1.253416 -0.716835 -0.021126 0.005087 -0.043046 0.048220 -0.007444 0.004461 0.002078 0.011640 0.064841 -0.020607 -0.001755 0.022362 2.044238 2.070184 -0.244768 0.548362 1.709309 -0.229027 2.353223 0.000002 24 H 19.740489 5.428440 14.980542 0.116701 1.053087 0.79059413E+01 0.76674807E+02 1.647900 1.597907 -0.978129 2.412860 0.998095 3.359548 9.070617 0.521466 1.211102 -0.725425 0.010756 -0.008849 -0.029365 0.032500 -0.009863 0.001816 0.001198 0.014815 0.050626 -0.020867 0.003808 0.017059 1.651075 1.602674 -0.169043 -0.215033 1.459953 0.168080 1.890597 0.000004 25 H 11.041445 3.063012 6.622588 0.079497 1.337159 0.10242300E+02 0.10559174E+03 1.912966 1.802837 -1.021336 2.378272 0.996921 3.598324 9.898506 0.499260 1.189999 -0.731271 0.017141 0.015049 -0.040884 0.046817 0.010537 -0.001817 -0.003952 0.009264 0.068216 -0.022998 -0.000438 0.023436 1.945543 1.863816 0.247150 -0.450850 1.755440 -0.336586 2.217373 -0.000000 26 H 9.156962 1.871709 6.397695 0.115630 1.054798 0.79328051E+01 0.76806970E+02 1.635858 1.590749 -0.873753 2.460097 0.999120 3.309470 8.854820 0.528840 1.196212 -0.729506 -0.011248 -0.007957 -0.029967 0.032983 0.010879 -0.000238 -0.000373 0.009211 0.044756 -0.019274 0.004339 0.014935 1.632552 1.561968 0.148402 0.217953 1.451300 0.146919 1.884389 -0.000003 27 H 11.792469 11.834439 6.176159 0.098999 1.165534 0.83734540E+01 0.83186743E+02 1.840788 1.699455 -0.950820 2.428509 0.998016 3.532224 9.962992 0.476662 1.293439 -0.706705 -0.012372 -0.015045 -0.043816 0.047951 0.007951 -0.001919 -0.001562 0.005005 0.050134 -0.016691 -0.000378 0.017069 1.920155 1.730739 0.279585 0.470352 1.699618 0.414006 2.330109 0.000000 28 H 10.874120 2.797740 10.469261 0.099221 1.165251 0.84646610E+01 0.84222104E+02 1.825126 1.696782 -1.077448 2.366814 0.996920 3.572219 10.044998 0.482632 1.275480 -0.710012 0.017536 0.009720 0.043928 0.048287 0.009421 -0.005228 -0.002004 0.005268 0.048368 -0.017919 -0.000051 0.017970 1.886549 1.828482 0.178552 0.511931 1.537076 0.254650 2.294088 -0.000001 29 H 7.319025 0.842521 6.263431 0.117740 1.041039 0.77820483E+01 0.74969220E+02 1.620780 1.574634 -0.886104 2.458286 0.998936 3.281200 8.750439 0.532133 1.194804 -0.729892 0.012910 0.011070 -0.029414 0.033977 0.010636 0.000024 -0.001743 0.008642 0.047602 -0.019474 0.003473 0.016000 1.617535 1.574798 0.193332 -0.202453 1.484973 -0.159052 1.792833 -0.000002 30 H 8.941833 1.631000 10.341710 0.112396 1.044688 0.78866422E+01 0.76412438E+02 1.636449 1.594150 -0.893970 2.448307 0.998935 3.358770 9.053032 0.523163 1.208363 -0.726106 -0.013999 -0.011274 0.027728 0.033044 0.010430 0.000141 -0.002038 0.010034 0.046194 -0.019366 0.003795 0.015571 1.632052 1.639554 0.193465 -0.218163 1.458456 -0.146705 1.798145 -0.000003 31 H 11.514439 11.846728 10.032902 0.084938 1.361579 0.10376227E+02 0.10806233E+03 1.996779 1.861798 -0.979160 2.405255 0.997382 3.640371 10.294119 0.469477 1.252729 -0.716983 -0.020854 -0.004746 0.042905 0.047940 0.007589 -0.004599 0.002097 0.011960 0.065145 -0.020880 -0.001626 0.022506 2.046491 2.072404 0.245293 -0.549812 1.710661 -0.229661 2.356409 -0.000000 32 H 7.160505 0.712345 10.194019 0.115991 1.054364 0.79175141E+01 0.76803874E+02 1.648025 1.598112 -0.970079 2.415688 0.998105 3.362344 9.074816 0.521981 1.209642 -0.725750 0.010902 0.009151 0.029589 0.032834 0.009907 -0.001631 0.001129 0.015153 0.050923 -0.021038 0.003914 0.017124 1.651185 1.602947 0.169060 0.214840 1.460171 0.167955 1.890436 -0.000003 33 H 4.683513 3.077750 6.622588 0.079640 1.342529 0.10293955E+02 0.10627959E+03 1.919901 1.808776 -1.035462 2.372023 0.996723 3.604343 9.928957 0.497760 1.191842 -0.730839 -0.017007 -0.015037 -0.040549 0.046472 0.010700 0.001858 0.004025 0.009364 0.068632 -0.023240 -0.000361 0.023600 1.952796 1.870490 0.248741 0.453751 1.761408 0.338795 2.226490 -0.000000 34 H 6.567997 4.269052 6.397695 0.114349 1.057146 0.79524526E+01 0.77017885E+02 1.635470 1.590451 -0.860592 2.464475 0.999245 3.313832 8.857555 0.530206 1.192809 -0.730282 0.011008 0.008202 -0.030482 0.033431 0.010878 0.000093 0.000569 0.009210 0.044472 -0.019230 0.004385 0.014844 1.632128 1.561633 0.148349 -0.217812 1.451012 -0.146836 1.883739 -0.000003 35 H 10.222487 6.587794 6.176159 0.098543 1.162937 0.83487214E+01 0.82841398E+02 1.834395 1.694156 -0.941788 2.431583 0.998111 3.526201 9.925022 0.478807 1.289194 -0.707614 0.012551 0.015126 -0.043931 0.048128 0.007982 0.001904 0.001542 0.004898 0.050553 -0.016776 -0.000423 0.017198 1.913131 1.724834 0.277881 -0.467549 1.693902 -0.411496 2.320657 0.000000 36 H 17.430815 3.343037 10.469261 0.098518 1.165737 0.84662926E+01 0.84216382E+02 1.823113 1.694974 -1.066897 2.370647 0.996968 3.571901 10.032668 0.483881 1.272518 -0.710644 -0.017689 -0.009972 0.043957 0.048420 0.009394 0.005264 0.001927 0.005564 0.049376 -0.018104 -0.000154 0.018258 1.884426 1.826295 0.178191 -0.511112 1.535459 -0.254239 2.291525 -0.000000 37 H 8.405935 5.298239 6.263431 0.116816 1.042419 0.77931569E+01 0.75091528E+02 1.621138 1.574871 -0.875667 2.462501 0.999034 3.283221 8.752347 0.532624 1.193460 -0.730209 -0.012902 -0.011194 -0.029750 0.034305 0.010826 0.000158 0.001824 0.008939 0.047783 -0.019733 0.003642 0.016091 1.617920 1.575039 0.193427 0.202721 1.485203 0.159262 1.793518 -0.000002 38 H 6.783103 4.509777 10.341710 0.111755 1.043231 0.78678496E+01 0.76142015E+02 1.630684 1.588812 -0.873797 2.456244 0.999044 3.355412 9.022127 0.526038 1.203152 -0.727300 0.014265 0.011544 0.027825 0.033331 0.010329 -0.000030 0.002159 0.010404 0.046475 -0.019409 0.003716 0.015693 1.626262 1.633754 0.192295 0.216777 1.453768 0.145784 1.791263 -0.000003 39 H 10.500493 6.575520 10.032902 0.084071 1.363993 0.10399379E+02 0.10836651E+03 1.999304 1.864032 -0.979360 2.404739 0.997325 3.644643 10.310039 0.469124 1.252941 -0.716935 0.021486 0.005170 0.043012 0.048358 0.007496 0.004557 -0.002060 0.011637 0.065407 -0.020744 -0.001828 0.022572 2.049105 2.075040 0.245753 0.550807 1.712680 0.230069 2.359595 -0.000000 40 H 8.564431 5.428431 10.194019 0.115449 1.055535 0.79281911E+01 0.76932618E+02 1.649298 1.599233 -0.974450 2.413892 0.998101 3.363633 9.079494 0.521782 1.209708 -0.725747 -0.010950 -0.009102 0.029857 0.033079 0.009836 0.001567 -0.001081 0.015017 0.050752 -0.020907 0.003851 0.017056 1.652467 1.603932 0.169224 -0.215328 1.461101 -0.168313 1.892369 -0.000002 41 H 14.186418 9.218502 15.014108 0.079573 1.337940 0.10250859E+02 0.10571807E+03 1.915193 1.804773 -1.027800 2.375620 0.996821 3.598649 9.906088 0.498426 1.191561 -0.730921 0.017167 -0.015062 -0.040552 0.046541 -0.010506 -0.001641 0.004089 0.009157 0.068484 -0.023015 -0.000506 0.023521 1.947854 1.865923 -0.247629 -0.451752 1.757320 0.337271 2.220319 0.000004 42 H 12.301934 10.409805 14.789216 0.115102 1.056456 0.79481467E+01 0.76992326E+02 1.637619 1.592329 -0.876791 2.458380 0.999141 3.311549 8.862365 0.528559 1.196275 -0.729500 -0.011175 0.007586 -0.030031 0.032929 -0.010671 -0.000137 0.000424 0.009092 0.044369 -0.018996 0.004193 0.014803 1.634331 1.563534 -0.148701 0.218531 1.452609 -0.147302 1.886849 0.000003 43 H 14.937448 0.447074 14.567680 0.098539 1.164267 0.83600453E+01 0.82988639E+02 1.836453 1.695786 -0.947726 2.428909 0.998020 3.528286 9.935623 0.478334 1.289926 -0.707456 -0.012696 0.015028 -0.043970 0.048171 -0.007820 -0.002018 0.001465 0.005027 0.049932 -0.016536 -0.000472 0.017007 1.915424 1.726670 -0.278456 0.468629 1.695631 -0.412416 2.323971 0.000002 44 H 7.729142 9.483757 2.077740 0.098549 1.166117 0.84709430E+01 0.84283612E+02 1.824405 1.696142 -1.065566 2.371062 0.997051 3.573190 10.041196 0.483360 1.273573 -0.710418 0.017670 -0.009599 0.043966 0.048346 -0.009476 -0.005279 0.001745 0.005278 0.048808 -0.018070 0.000019 0.018052 1.885796 1.827666 -0.178382 0.511595 1.536502 -0.254467 2.293221 0.000005 45 H 23.043996 11.438992 14.654951 0.117333 1.042194 0.77936380E+01 0.75116023E+02 1.622827 1.576489 -0.887665 2.457883 0.998900 3.282917 8.759815 0.531424 1.195840 -0.729664 0.012840 -0.011065 -0.029415 0.033949 -0.010649 -0.000040 0.001884 0.008499 0.047696 -0.019482 0.003422 0.016060 1.619607 1.576712 -0.193744 -0.202917 1.486707 0.159426 1.795401 0.000004 46 H 18.376854 10.650496 1.950189 0.111340 1.044596 0.78793892E+01 0.76273311E+02 1.631280 1.589291 -0.871603 2.456931 0.999080 3.357100 9.024609 0.526357 1.202113 -0.727537 -0.014304 0.011599 0.028301 0.033765 -0.010332 0.000087 0.001896 0.010270 0.045993 -0.019283 0.003799 0.015484 1.626871 1.634253 -0.192446 -0.217171 1.454139 0.146037 1.792223 0.000004 47 H 8.369469 0.434767 1.641381 0.083875 1.363295 0.10391435E+02 0.10825331E+03 1.997787 1.862660 -0.976272 2.405807 0.997332 3.643905 10.303482 0.469589 1.252053 -0.717126 -0.021094 0.004726 0.043305 0.048401 -0.007713 -0.004542 -0.002112 0.011903 0.064882 -0.020917 -0.001485 0.022403 2.047545 2.073400 -0.245469 -0.550268 1.711425 0.229850 2.357810 0.000002 48 H 16.595526 11.569150 1.802499 0.116663 1.052429 0.79003403E+01 0.76605857E+02 1.647185 1.597331 -0.975296 2.414409 0.998083 3.358440 9.066352 0.521573 1.211086 -0.725437 0.010861 -0.009016 0.029446 0.032655 -0.009820 -0.001707 -0.001163 0.015116 0.050225 -0.020849 0.003941 0.016908 1.650330 1.601994 -0.168844 0.214687 1.459456 -0.167836 1.889539 0.000005 49 H 20.408486 9.203765 15.014108 0.079401 1.337396 0.10244354E+02 0.10561099E+03 1.912508 1.802481 -1.020299 2.378542 0.996913 3.598868 9.897702 0.499566 1.189291 -0.731430 -0.017023 0.015404 -0.040736 0.046760 -0.010595 0.001755 -0.003999 0.009380 0.068448 -0.023121 -0.000390 0.023511 1.945044 1.863329 -0.247024 0.450654 1.755031 -0.336446 2.216771 0.000004 50 H 9.712971 8.012461 14.789216 0.115319 1.057032 0.79535938E+01 0.77058839E+02 1.638190 1.592839 -0.873430 2.459894 0.999181 3.312465 8.865814 0.528488 1.196222 -0.729503 0.011125 -0.007635 -0.030027 0.032919 -0.010852 0.000260 -0.000393 0.009135 0.043965 -0.019102 0.004427 0.014675 1.634906 1.563952 -0.148723 -0.218655 1.453060 0.147383 1.887706 0.000003 51 H 13.367462 5.693719 14.567680 0.098483 1.164338 0.83590636E+01 0.82954022E+02 1.834158 1.693835 -0.937939 2.432760 0.998209 3.527812 9.924029 0.479524 1.287111 -0.708034 0.012694 -0.015055 -0.043966 0.048175 -0.007990 0.001938 -0.001489 0.004880 0.050436 -0.016760 -0.000399 0.017159 1.912929 1.724565 -0.277857 -0.467629 1.693619 0.411550 2.320603 0.000002 52 H 14.285838 8.938459 2.077740 0.098902 1.165255 0.84618726E+01 0.84162722E+02 1.822746 1.694648 -1.067380 2.370655 0.997063 3.570443 10.028499 0.483870 1.272694 -0.710609 -0.017856 0.009835 0.043650 0.048176 -0.009453 0.005411 -0.001790 0.005661 0.049538 -0.018221 -0.000129 0.018349 1.884037 1.825891 -0.178177 -0.511024 1.535154 0.254226 2.291066 0.000006 53 H 11.550909 6.983274 14.654951 0.117599 1.039238 0.77635489E+01 0.74733085E+02 1.617592 1.571694 -0.875923 2.462512 0.999018 3.278375 8.734391 0.533269 1.193182 -0.730271 -0.012750 0.011169 -0.029475 0.034001 -0.010771 -0.000104 -0.001885 0.008815 0.047514 -0.019631 0.003643 0.015988 1.614335 1.571739 -0.192643 0.201682 1.482233 -0.158445 1.789032 0.000004 54 H 16.218127 7.771719 1.950189 0.112911 1.042554 0.78668154E+01 0.76176659E+02 1.634778 1.592604 -0.894859 2.448636 0.998928 3.354688 9.041093 0.523161 1.209059 -0.725961 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1.802831 -1.021334 2.378274 0.996921 3.598312 9.898462 0.499261 1.189999 -0.731271 -0.017141 -0.015049 0.040885 0.046817 0.010537 -0.001817 -0.003952 0.009264 0.068216 -0.022999 -0.000438 0.023436 1.945535 1.863809 0.247148 -0.450847 1.755434 -0.336584 2.217364 -0.000000 58 H 16.002983 10.409796 10.385346 0.115631 1.054798 0.79328068E+01 0.76807014E+02 1.635860 1.590751 -0.873754 2.460097 0.999120 3.309471 8.854833 0.528839 1.196214 -0.729506 0.011248 0.007958 0.029967 0.032983 0.010879 -0.000238 -0.000373 0.009211 0.044756 -0.019274 0.004339 0.014935 1.632554 1.561970 0.148403 0.217953 1.451302 0.146919 1.884391 -0.000003 59 H 13.367476 0.447066 10.606882 0.098999 1.165537 0.83734821E+01 0.83187096E+02 1.840791 1.699458 -0.950823 2.428507 0.998016 3.532230 9.963015 0.476662 1.293439 -0.706705 0.012372 0.015046 0.043816 0.047951 0.007951 -0.001919 -0.001562 0.005005 0.050134 -0.016691 -0.000378 0.017069 1.920159 1.730743 0.279586 0.470354 1.699621 0.414008 2.330114 0.000000 60 H 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0.12500620E+05 8.746439 7.516794 -0.349711 1.924250 0.996536 27.982745 79.437428 0.611883 0.411909 -1.076677 0.089087 0.057049 0.000529 0.105789 0.000888 0.018866 0.001402 -0.005305 0.164908 -0.034168 -0.024825 0.058993 9.747568 11.986188 3.751727 1.148919 8.043922 0.161031 9.212594 -0.000293 170 N 13.713432 0.623425 8.690594 -0.186997 36.260361 0.55244572E+03 0.13673447E+05 9.358013 7.751714 -0.454331 1.865486 0.998627 29.111159 83.528510 0.606709 0.407884 -1.078818 -0.098591 -0.046288 0.006469 0.109108 0.019108 0.002258 0.019095 -0.012136 0.195202 -0.053383 -0.015849 0.069232 10.800824 12.547826 5.271239 0.481768 10.047747 1.218817 9.806899 -0.000213 171 N 8.043624 9.166170 8.215299 -0.175313 32.641449 0.51533252E+03 0.12528686E+05 8.752967 7.522446 -0.343194 1.925720 0.996533 28.006133 79.510559 0.611824 0.411777 -1.076804 -0.089033 -0.057292 0.000219 0.105874 0.001106 -0.018745 -0.001944 -0.006040 0.163770 -0.034316 -0.024283 0.058599 9.755122 11.996276 3.755019 -1.150716 8.049954 -0.161422 9.219138 -0.000298 172 N 14.591514 5.517346 8.690594 -0.187200 36.259804 0.55244343E+03 0.13673605E+05 9.358326 7.751934 -0.459492 1.863992 0.998665 29.111953 83.536013 0.606663 0.407909 -1.078783 0.099311 0.046603 0.006699 0.109906 0.019217 -0.002755 -0.018940 -0.013344 0.196752 -0.053813 -0.015921 0.069734 10.801259 12.548076 5.271555 -0.482405 10.048916 -1.219281 9.806783 -0.000216 173 O 15.082119 3.642712 13.905756 -0.585216 35.801040 0.56558296E+03 0.13808725E+05 8.607776 7.399286 0.392054 2.152478 0.997292 28.737912 76.834451 0.691089 0.363007 -1.132626 -0.049392 -0.038972 0.037193 0.073087 -0.025143 0.068611 0.051846 -0.006474 -0.060086 -0.103625 0.034920 0.068705 9.276284 9.956713 1.889710 3.543194 7.055576 2.000978 10.816564 -0.000002 174 O 13.222796 2.498079 13.905756 -0.585942 35.792332 0.56541319E+03 0.13803075E+05 8.604822 7.396968 0.396638 2.153933 0.997278 28.737621 76.820959 0.691390 0.362888 -1.132757 0.048558 0.038226 0.037873 0.072481 -0.025991 -0.068034 -0.051022 -0.006927 -0.059685 -0.103052 0.035669 0.067383 9.272830 9.953137 1.888906 -3.541223 7.053330 -1.999903 10.812023 -0.000001 175 O 13.222803 3.642707 11.268805 -0.585715 35.784781 0.56526429E+03 0.13798377E+05 8.603162 7.395582 0.400696 2.155183 0.997370 28.735417 76.809316 0.691521 0.362848 -1.132801 0.049036 -0.038356 -0.037240 0.072543 0.025768 0.068212 -0.051518 -0.006774 -0.059799 -0.103397 0.035500 0.067896 9.271085 9.951702 -1.888335 3.540935 7.052193 -1.999427 10.809360 -0.000005 176 O 15.082127 2.498074 11.268805 -0.585562 35.784395 0.56525888E+03 0.13798272E+05 8.603136 7.395581 0.394370 2.153085 0.997243 28.736284 76.812789 0.691513 0.362851 -1.132793 -0.049086 0.038878 -0.037424 0.072948 0.025264 -0.068185 0.051616 -0.007016 -0.060049 -0.103233 0.035129 0.068104 9.271070 9.951508 -1.888127 -3.540616 7.052180 1.999733 10.809522 -0.000005 177 O 10.077826 8.638793 2.877285 -0.585217 35.800897 0.56558031E+03 0.13808642E+05 8.607750 7.399267 0.392059 2.152481 0.997292 28.737857 76.834231 0.691091 0.363007 -1.132626 0.049391 0.038972 -0.037193 0.073086 -0.025143 0.068610 0.051846 -0.006475 -0.060089 -0.103624 0.034920 0.068704 9.276254 9.956673 1.889703 3.543172 7.055563 2.000975 10.816526 -0.000003 178 O 11.937149 9.783426 2.877285 -0.585943 35.792292 0.56541261E+03 0.13803057E+05 8.604817 7.396966 0.396633 2.153932 0.997278 28.737601 76.820902 0.691390 0.362888 -1.132757 -0.048558 -0.038225 -0.037873 0.072480 -0.025990 -0.068034 -0.051022 -0.006928 -0.059686 -0.103052 0.035669 0.067383 9.272822 9.953119 1.888902 -3.541212 7.053331 -1.999904 10.812015 -0.000002 179 O 11.937142 8.638798 5.514236 -0.585718 35.784827 0.56526523E+03 0.13798407E+05 8.603172 7.395591 0.400692 2.155182 0.997370 28.735429 76.809376 0.691520 0.362848 -1.132801 -0.049036 0.038356 0.037240 0.072543 0.025769 0.068212 -0.051518 -0.006775 -0.059801 -0.103397 0.035501 0.067896 9.271096 9.951716 -1.888338 3.540941 7.052200 -1.999427 10.809373 -0.000005 180 O 10.077818 9.783431 5.514236 -0.585561 35.784319 0.56525736E+03 0.13798224E+05 8.603120 7.395568 0.394377 2.153088 0.997243 28.736261 76.812669 0.691514 0.362851 -1.132794 0.049086 -0.038878 0.037423 0.072948 0.025265 -0.068185 0.051616 -0.007017 -0.060050 -0.103233 0.035129 0.068103 9.271053 9.951496 -1.888125 -3.540610 7.052168 1.999727 10.809495 -0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.003848 The total net atomic charge of the unit cell is 0.000006 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 16564 The rms potential error without charges in kcal/mol is= 5.50373 The rms potential error with partial charges in kcal/mol is= 1.68795 The RRMSE value at monopole order= 0.30669 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.68167 The RRMSE value at monopole order with cloud penetration is= 0.30555 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34760 The RRMSE value at dipole order= 0.06316 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.34611 The RRMSE value at dipole order with cloud penetration= 0.06289 ****************************************************** 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.