174 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.038400 0.000000 0.000000 }, { 4.652588 14.300591 0.000000 }, { 4.652588 3.378944 13.895670 }] In 10.738482 11.513171 12.643809 1.291325 In 17.592183 5.569029 8.199696 1.291329 In 14.270593 13.856987 3.473918 1.291328 In 13.605094 6.166364 1.251861 1.291327 In 6.751393 12.110506 5.695974 1.291329 In 10.072983 3.822548 10.421753 1.291330 H 16.056595 11.697152 12.129530 0.111192 H 14.041026 10.659288 12.483870 0.122058 H 18.803642 10.767380 8.499981 0.111193 H 18.274283 8.820045 7.407782 0.122058 H 16.090868 14.538735 8.454126 0.111192 H 14.480346 14.506037 6.819995 0.122058 H 20.424496 14.869343 8.713975 0.111192 H 17.382430 2.164338 8.359635 0.122058 H 20.458769 11.969417 12.343524 0.111192 H 7.435938 11.870336 13.435723 0.122058 H 17.711722 15.715881 12.389379 0.111192 H 13.588493 13.858328 0.127840 0.122058 H 8.286981 5.982383 1.766140 0.111192 H 10.302550 7.020247 1.411800 0.122058 H 5.539934 6.912155 5.395689 0.111192 H 6.069293 8.859490 6.487888 0.122058 H 8.252708 3.140800 5.441544 0.111192 H 9.863230 3.173498 7.075675 0.122058 H 3.919080 2.810192 5.181695 0.111192 H 6.961146 15.515197 5.536035 0.122058 H 3.884807 5.710118 1.552146 0.111192 H 16.907638 5.809199 0.459947 0.122058 H 6.631854 1.963654 1.506291 0.111192 H 10.755083 3.821207 13.767830 0.122058 C 12.989738 13.577913 11.978762 0.046717 C 14.213001 14.172735 11.706129 0.087328 C 15.273242 12.195286 12.057968 0.064675 C 14.060669 11.570221 12.295028 0.072705 C 14.370536 15.628760 11.330668 0.564588 C 11.683785 14.325596 11.967785 0.554232 C 18.138089 7.758827 10.363113 0.046718 C 18.398275 8.960552 11.005510 0.087325 C 18.607088 10.007559 9.000920 0.064674 C 18.310543 8.828904 8.337541 0.072704 C 18.427234 9.116793 12.509021 0.564594 C 17.891904 6.465591 11.092219 0.554231 C 16.930531 13.565667 5.090540 0.046717 C 17.874623 13.532124 6.106452 0.087328 C 16.322209 14.256775 7.597458 0.064675 C 15.352664 14.260365 6.608920 0.072705 C 19.307951 13.096254 5.903020 0.564589 C 17.237494 13.206913 3.661648 0.554233 C 14.932245 4.067014 8.864743 0.046717 C 13.988153 3.087793 9.137376 0.087329 C 20.193155 15.768376 8.785537 0.064675 C 16.510112 2.427484 8.548477 0.072705 C 12.554825 3.388453 9.512837 0.564588 C 14.625282 5.540213 8.875720 0.554233 C 8.487226 11.671529 10.480392 0.046718 C 7.263963 11.795898 9.837995 0.087329 C 21.242122 11.921254 11.842585 0.064675 C 7.416295 11.838596 12.505964 0.072705 C 7.106428 11.816698 8.334484 0.564587 C 9.793179 11.505533 9.751286 0.554234 C 13.724687 11.237421 1.857295 0.046718 C 13.464501 10.329270 0.841383 0.087327 C 17.908276 15.408657 13.246047 0.064675 C 13.552233 12.952801 0.338915 0.072705 C 13.435542 8.831414 1.044815 0.564590 C 13.970872 10.834526 3.286187 0.554233 C 11.353838 4.101622 1.916908 0.046718 C 10.130575 3.506800 2.189541 0.087326 C 9.070334 5.484249 1.837702 0.064674 C 10.282907 6.109314 1.600642 0.072704 C 9.973040 2.050775 2.565002 0.564591 C 12.659791 3.353939 1.927885 0.554228 C 6.205487 9.920708 3.532557 0.046718 C 5.945301 8.718983 2.890160 0.087326 C 5.736488 7.671976 4.894750 0.064675 C 6.033033 8.850631 5.558129 0.072705 C 5.916342 8.562742 1.386649 0.564590 C 6.451672 11.213944 2.803451 0.554231 C 7.413045 4.113868 8.805130 0.046717 C 6.468953 4.147411 7.789218 0.087326 C 8.021367 3.422760 6.298212 0.064674 C 8.990912 3.419170 7.286750 0.072704 C 5.035625 4.583281 7.992650 0.564591 C 7.106082 4.472622 10.234022 0.554234 C 9.411331 13.612521 5.030927 0.046717 C 10.355423 14.591742 4.758294 0.087325 C 4.150421 1.911159 5.110133 0.064674 C 7.833464 15.252051 5.347193 0.072704 C 11.788751 14.291082 4.382833 0.564592 C 9.718294 12.139322 5.019950 0.554230 C 15.856350 6.008006 3.415278 0.046717 C 17.079613 5.883637 4.057675 0.087329 C 3.101454 5.758281 2.053085 0.064675 C 16.927281 5.840939 1.389706 0.072705 C 17.237148 5.862837 5.561186 0.564587 C 14.550397 6.174002 4.144384 0.554232 C 10.618889 6.442114 12.038375 0.046718 C 10.879075 7.350265 13.054287 0.087325 C 6.435300 2.270878 0.649623 0.064674 C 10.791343 4.726734 13.556755 0.072705 C 10.908034 8.848121 12.850855 0.564592 C 10.372704 6.845009 10.609483 0.554229 N 12.923821 12.259089 12.253897 -0.171458 N 15.361838 13.488096 11.728779 -0.181022 N 18.075599 7.709840 9.016622 -0.171461 N 18.620802 10.096264 10.334905 -0.181021 N 15.656017 13.914607 5.361088 -0.171461 N 17.579001 13.862309 7.368457 -0.181021 N 16.206759 3.721679 8.589608 -0.171460 N 18.936363 16.084097 9.114726 -0.181021 N 8.553143 11.715797 11.826883 -0.171460 N 21.153526 11.935656 10.508600 -0.181020 N 13.787177 12.557361 1.586747 -0.171460 N 17.894562 14.091485 13.475048 -0.181021 N 11.419755 5.420446 1.641773 -0.171460 N 8.981738 4.191439 2.166891 -0.181021 N 6.267977 9.969695 4.879048 -0.171460 N 5.722774 7.583271 3.560765 -0.181021 N 8.687559 3.764928 8.534582 -0.171461 N 6.764575 3.817226 6.527213 -0.181020 N 8.136817 13.957856 5.306062 -0.171460 N 5.407213 1.595438 4.780944 -0.181021 N 15.790433 5.963738 2.068787 -0.171460 N 3.190050 5.743879 3.387070 -0.181022 N 10.556399 5.122174 12.308923 -0.171461 N 6.449014 3.588050 0.420622 -0.181019 O 10.647178 13.663082 12.289608 -0.521118 O 6.961189 8.181342 0.812063 -0.539366 O 4.849553 8.745814 0.764540 -0.515308 O 11.704566 15.507775 11.652353 -0.340889 O 17.719709 5.431525 10.372423 -0.521121 O 4.742260 5.777478 7.757814 -0.539367 O 4.171879 3.742467 8.317531 -0.515307 O 17.872492 6.493759 12.315454 -0.340882 O 16.286778 13.335141 2.826935 -0.521119 O 9.933608 1.755103 3.780873 -0.539367 O 9.817087 1.193204 1.671232 -0.515308 O 18.368103 12.818664 3.399993 -0.340893 O 15.575998 6.320994 8.553897 -0.521118 O 17.276580 4.751254 6.135772 -0.539366 O 17.393101 6.933926 6.183295 -0.515308 O 13.494673 5.886196 9.191152 -0.340893 O 10.829786 11.349361 10.471082 -0.521118 O 9.863187 9.496554 13.085691 -0.539367 O 11.974823 9.409358 12.525974 -0.515308 O 9.772398 11.532708 8.528051 -0.340891 O 14.143067 11.778270 4.120900 -0.521118 O 12.082116 14.237105 3.166962 -0.539367 O 12.652497 14.174068 5.276603 -0.515308 O 13.990284 9.639271 3.547842 -0.340888 O 13.696398 4.016453 1.606062 -0.521119 O 17.382387 9.498193 13.083607 -0.539367 O 19.494023 8.933721 13.131130 -0.515309 O 12.639010 2.171760 2.243317 -0.340877 O 6.623867 12.248010 3.523247 -0.521118 O 19.601316 11.902057 6.137856 -0.539367 O 20.171697 13.937068 5.578139 -0.515307 O 6.471084 11.185776 1.580216 -0.340882 O 8.056798 4.344394 11.068735 -0.521120 O 14.409968 15.924432 10.114797 -0.539367 O 14.526489 16.486331 12.224438 -0.515308 O 5.975473 4.860871 10.495677 -0.340892 O 8.767578 11.358541 5.341773 -0.521119 O 7.066996 12.928281 7.759898 -0.539366 O 6.950475 10.745609 7.712375 -0.515308 O 10.848903 11.793339 4.704518 -0.340880 O 13.513790 6.330174 3.424588 -0.521117 O 14.480389 8.182981 0.809979 -0.539367 O 12.368753 8.270177 1.369696 -0.515308 O 14.571178 6.146827 5.367619 -0.340886 O 10.200509 5.901265 9.774770 -0.521119 O 12.261460 3.442430 10.728708 -0.539366 O 11.691079 3.505467 8.619067 -0.515308 O 10.353292 8.040264 10.347828 -0.340877 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 In 10.738482 11.513171 12.643809 1.291325 164.478651 0.40242698E+04 0.14967659E+06 20.499397 17.530465 1.533124 2.168774 0.997175 76.116251 200.083345 0.575053 0.286372 -1.288459 0.000001 -0.020019 0.025474 0.032399 -0.054815 -0.043083 0.047712 -0.192933 0.146520 -0.140339 0.011341 0.128998 23.984390 19.886655 4.667789 3.668764 25.710917 -1.325564 26.355597 0.015898 2 In 17.592183 5.569029 8.199696 1.291329 164.478230 0.40242598E+04 0.14967614E+06 20.499384 17.530462 1.533104 2.168770 0.997175 76.116113 200.082989 0.575053 0.286373 -1.288458 0.019037 -0.006193 -0.025471 0.032396 -0.101082 0.032041 -0.055730 0.091491 0.146531 -0.140339 0.011343 0.128996 23.984368 27.899990 2.060717 -0.125488 17.697592 3.898850 26.355523 0.015896 3 In 14.270593 13.856987 3.473918 1.291328 164.478389 0.40242642E+04 0.14967634E+06 20.499381 17.530458 1.533113 2.168772 0.997175 76.116152 200.083070 0.575053 0.286372 -1.288458 -0.019037 0.026211 0.000001 0.032395 0.007251 -0.105791 -0.076830 0.004718 -0.113803 -0.140340 0.011342 0.128997 23.984363 27.899958 0.364974 2.032020 27.662458 1.475753 16.390672 0.015894 4 In 13.605094 6.166364 1.251861 1.291327 164.478358 0.40242639E+04 0.14967633E+06 20.499385 17.530463 1.533111 2.168771 0.997175 76.116149 200.083085 0.575053 0.286373 -1.288458 -0.000001 0.020018 -0.025469 0.032394 -0.054814 -0.043083 0.047712 -0.192936 0.146522 -0.140340 0.011342 0.128998 23.984366 19.886661 4.667776 3.668765 25.710875 -1.325560 26.355561 0.015895 5 In 6.751393 12.110506 5.695974 1.291329 164.478213 0.40242591E+04 0.14967612E+06 20.499393 17.530468 1.533100 2.168769 0.997175 76.116121 200.083041 0.575052 0.286373 -1.288458 -0.019037 0.006193 0.025472 0.032397 -0.101083 0.032041 -0.055729 0.091491 0.146524 -0.140339 0.011342 0.128997 23.984380 27.899951 2.060718 -0.125467 17.697602 3.898870 26.355587 0.015898 6 In 10.072983 3.822548 10.421753 1.291330 164.478113 0.40242543E+04 0.14967589E+06 20.499382 17.530455 1.533097 2.168768 0.997175 76.116073 200.082881 0.575052 0.286373 -1.288458 0.019037 -0.026214 -0.000000 0.032397 0.007250 -0.105791 -0.076830 0.004718 -0.113797 -0.140339 0.011342 0.128997 23.984373 27.899965 0.364987 2.032006 27.662484 1.475748 16.390669 0.015898 7 H 16.056595 11.697152 12.129530 0.111192 1.124813 0.77130472E+01 0.75766322E+02 1.849530 1.667495 -1.215527 2.311703 0.994762 3.670356 10.610421 0.461234 1.351869 -0.692502 0.039030 -0.021985 0.004417 0.045013 -0.002847 -0.000144 -0.003050 0.007545 -0.030737 -0.011034 0.001148 0.009885 1.951274 2.489900 -0.622033 0.100132 1.917905 -0.070575 1.446017 0.001594 8 H 14.041026 10.659288 12.483870 0.122058 1.125771 0.78444408E+01 0.76550180E+02 1.785910 1.636382 -0.989744 2.423733 0.998256 3.394454 9.440804 0.490324 1.280084 -0.709651 -0.000289 -0.047087 0.005061 0.047360 -0.007545 -0.000653 -0.000838 -0.011385 -0.032459 -0.010960 -0.003909 0.014869 1.864558 1.596091 0.097408 -0.016851 2.552906 -0.291192 1.444677 0.000710 9 H 18.803642 10.767380 8.499981 0.111193 1.124813 0.77130509E+01 0.75766380E+02 1.849531 1.667497 -1.215532 2.311701 0.994762 3.670358 10.610434 0.461233 1.351870 -0.692502 0.011217 0.037394 -0.022406 0.045013 0.005196 -0.000890 -0.002584 -0.017042 0.006310 -0.011034 0.001148 0.009885 1.951275 1.511223 0.268729 -0.150909 2.418634 -0.611387 1.923968 0.001593 10 H 18.274283 8.820045 7.407782 0.122058 1.125773 0.78444633E+01 0.76550430E+02 1.785909 1.636382 -0.989751 2.423730 0.998256 3.394458 9.440807 0.490325 1.280080 -0.709652 -0.005993 0.001646 -0.046950 0.047360 0.000899 0.001858 -0.008151 -0.010686 0.030791 -0.010961 -0.003909 0.014869 1.864558 1.398115 0.071051 0.026482 1.570814 0.095104 2.624744 0.000710 11 H 16.090868 14.538735 8.454126 0.111192 1.124814 0.77130547E+01 0.75766422E+02 1.849532 1.667497 -1.215529 2.311701 0.994762 3.670360 10.610438 0.461234 1.351870 -0.692502 -0.008832 0.014669 0.041630 0.045013 -0.002881 0.000616 0.005330 0.009150 0.025068 -0.011034 0.001148 0.009885 1.951275 1.606649 -0.114187 -0.316660 1.575422 0.415111 2.671755 0.001593 12 H 14.480346 14.506037 6.819995 0.122058 1.125775 0.78444736E+01 0.76550566E+02 1.785912 1.636384 -0.989750 2.423730 0.998256 3.394459 9.440816 0.490325 1.280082 -0.709652 -0.044867 0.008295 0.012693 0.047360 -0.003204 -0.008946 0.003368 0.015662 0.013546 -0.010961 -0.003909 0.014869 1.864560 2.518641 -0.322035 -0.130337 1.489055 0.108426 1.585985 0.000710 13 H 20.424496 14.869343 8.713975 0.111192 1.124813 0.77130453E+01 0.75766306E+02 1.849531 1.667496 -1.215527 2.311703 0.994762 3.670357 10.610427 0.461234 1.351870 -0.692502 0.008832 -0.043917 -0.004417 0.045013 -0.000083 -0.002944 0.000807 -0.009451 -0.030737 -0.011034 0.001148 0.009885 1.951274 1.606648 -0.334674 -0.036133 2.801157 0.117054 1.446017 0.001593 14 H 17.382430 2.164338 8.359635 0.122058 1.125773 0.78444565E+01 0.76550350E+02 1.785909 1.636382 -0.989749 2.423731 0.998256 3.394455 9.440799 0.490325 1.280081 -0.709652 0.044867 -0.014293 -0.005061 0.047360 -0.009450 -0.000999 -0.000361 0.000327 -0.032459 -0.010961 -0.003909 0.014869 1.864558 2.518638 -0.202737 -0.282119 1.630358 0.074065 1.444677 0.000711 15 H 20.458769 11.969417 12.343524 0.111192 1.124812 0.77130397E+01 0.75766231E+02 1.849529 1.667495 -1.215525 2.311704 0.994762 3.670354 10.610414 0.461234 1.351869 -0.692502 -0.039030 0.000903 0.022407 0.045013 -0.000812 -0.002733 -0.000047 0.019894 0.006309 -0.011034 0.001148 0.009885 1.951273 2.489897 -0.049677 -0.628079 1.439955 0.045646 1.923966 0.001593 16 H 7.435938 11.870336 13.435723 0.122058 1.125773 0.78444620E+01 0.76550416E+02 1.785910 1.636382 -0.989749 2.423730 0.998256 3.394457 9.440805 0.490325 1.280081 -0.709652 0.000289 0.006208 0.046950 0.047360 -0.002417 -0.007177 0.004288 0.009698 0.030791 -0.010961 -0.003909 0.014869 1.864558 1.596091 0.006642 0.098631 1.372838 -0.004241 2.624746 0.000710 17 H 17.711722 15.715881 12.389379 0.111192 1.124814 0.77130515E+01 0.75766383E+02 1.849531 1.667496 -1.215529 2.311701 0.994762 3.670359 10.610435 0.461234 1.351870 -0.692502 -0.011217 0.012937 -0.041630 0.045013 0.000363 0.005259 -0.001064 -0.010789 0.025068 -0.011034 0.001148 0.009885 1.951275 1.511223 -0.083141 0.296777 1.670848 -0.429552 2.671754 0.001593 18 H 13.588493 13.858328 0.127840 0.122058 1.125774 0.78444662E+01 0.76550463E+02 1.785910 1.636382 -0.989750 2.423730 0.998256 3.394456 9.440801 0.490325 1.280081 -0.709652 0.005993 0.045232 -0.012693 0.047360 0.002017 0.000434 -0.009549 -0.016434 0.013546 -0.010961 -0.003909 0.014869 1.864558 1.398115 0.042520 0.062782 2.609576 -0.157487 1.585983 0.000710 19 H 8.286981 5.982383 1.766140 0.111192 1.124812 0.77130374E+01 0.75766213E+02 1.849530 1.667495 -1.215530 2.311702 0.994762 3.670355 10.610422 0.461234 1.351871 -0.692502 -0.039030 0.021985 -0.004417 0.045013 -0.002847 -0.000144 -0.003050 0.007545 -0.030737 -0.011034 0.001148 0.009885 1.951273 2.489899 -0.622033 0.100132 1.917904 -0.070575 1.446017 0.001593 20 H 10.302550 7.020247 1.411800 0.122058 1.125770 0.78444358E+01 0.76550116E+02 1.785909 1.636381 -0.989745 2.423733 0.998256 3.394453 9.440799 0.490324 1.280084 -0.709651 0.000289 0.047088 -0.005061 0.047360 -0.007545 -0.000653 -0.000838 -0.011385 -0.032459 -0.010961 -0.003909 0.014869 1.864557 1.596090 0.097408 -0.016851 2.552904 -0.291192 1.444677 0.000710 21 H 5.539934 6.912155 5.395689 0.111192 1.124813 0.77130506E+01 0.75766374E+02 1.849531 1.667497 -1.215529 2.311702 0.994762 3.670358 10.610433 0.461233 1.351870 -0.692502 -0.011217 -0.037394 0.022406 0.045013 0.005196 -0.000890 -0.002584 -0.017042 0.006309 -0.011034 0.001148 0.009885 1.951275 1.511223 0.268729 -0.150909 2.418634 -0.611387 1.923968 0.001593 22 H 6.069293 8.859490 6.487888 0.122058 1.125773 0.78444600E+01 0.76550396E+02 1.785910 1.636382 -0.989750 2.423730 0.998256 3.394457 9.440807 0.490325 1.280082 -0.709652 0.005993 -0.001646 0.046950 0.047360 0.000899 0.001858 -0.008151 -0.010686 0.030791 -0.010961 -0.003909 0.014869 1.864558 1.398115 0.071051 0.026482 1.570814 0.095104 2.624746 0.000710 23 H 8.252708 3.140800 5.441544 0.111192 1.124812 0.77130375E+01 0.75766214E+02 1.849530 1.667495 -1.215529 2.311702 0.994762 3.670355 10.610422 0.461234 1.351871 -0.692502 0.008831 -0.014669 -0.041630 0.045013 -0.002881 0.000616 0.005330 0.009151 0.025069 -0.011034 0.001148 0.009885 1.951274 1.606648 -0.114187 -0.316660 1.575421 0.415111 2.671752 0.001593 24 H 9.863230 3.173498 7.075675 0.122058 1.125773 0.78444627E+01 0.76550436E+02 1.785911 1.636383 -0.989751 2.423730 0.998256 3.394457 9.440810 0.490325 1.280082 -0.709652 0.044867 -0.008295 -0.012693 0.047360 -0.003204 -0.008946 0.003367 0.015662 0.013546 -0.010961 -0.003909 0.014869 1.864559 2.518640 -0.322034 -0.130336 1.489054 0.108426 1.585984 0.000710 25 H 3.919080 2.810192 5.181695 0.111192 1.124811 0.77130280E+01 0.75766098E+02 1.849529 1.667494 -1.215528 2.311702 0.994762 3.670353 10.610415 0.461234 1.351871 -0.692501 -0.008831 0.043917 0.004417 0.045013 -0.000082 -0.002944 0.000807 -0.009451 -0.030737 -0.011034 0.001148 0.009885 1.951272 1.606647 -0.334674 -0.036133 2.801154 0.117054 1.446016 0.001593 26 H 6.961146 15.515197 5.536035 0.122058 1.125773 0.78444611E+01 0.76550398E+02 1.785909 1.636381 -0.989750 2.423730 0.998256 3.394456 9.440799 0.490326 1.280080 -0.709652 -0.044867 0.014293 0.005061 0.047360 -0.009450 -0.000999 -0.000361 0.000327 -0.032459 -0.010961 -0.003909 0.014869 1.864557 2.518637 -0.202736 -0.282119 1.630358 0.074065 1.444677 0.000710 27 H 3.884807 5.710118 1.552146 0.111192 1.124813 0.77130479E+01 0.75766331E+02 1.849530 1.667496 -1.215525 2.311703 0.994762 3.670356 10.610421 0.461234 1.351869 -0.692502 0.039030 -0.000903 -0.022407 0.045013 -0.000812 -0.002733 -0.000047 0.019894 0.006309 -0.011034 0.001148 0.009885 1.951274 2.489899 -0.049677 -0.628079 1.439955 0.045646 1.923967 0.001593 28 H 16.907638 5.809199 0.459947 0.122058 1.125774 0.78444655E+01 0.76550462E+02 1.785911 1.636383 -0.989750 2.423730 0.998256 3.394457 9.440807 0.490325 1.280081 -0.709652 -0.000289 -0.006208 -0.046950 0.047360 -0.002417 -0.007177 0.004288 0.009698 0.030791 -0.010961 -0.003909 0.014869 1.864559 1.596091 0.006641 0.098631 1.372839 -0.004241 2.624748 0.000710 29 H 6.631854 1.963654 1.506291 0.111192 1.124813 0.77130422E+01 0.75766268E+02 1.849530 1.667496 -1.215531 2.311701 0.994762 3.670356 10.610424 0.461234 1.351870 -0.692502 0.011217 -0.012936 0.041630 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14.370536 15.628760 11.330668 0.564588 24.726002 0.27089957E+03 0.57447954E+04 7.948702 5.898930 -0.352306 1.930481 0.998950 23.380535 67.072418 0.599612 0.481692 -1.010745 0.007842 0.037746 -0.019031 0.042994 -0.032009 -0.005269 0.003660 0.155427 -0.141662 -0.060926 -0.046955 0.107881 9.491235 5.103407 1.967475 -0.334944 14.306452 -2.113022 9.063846 0.005561 36 C 11.683785 14.325596 11.967785 0.554232 23.918597 0.25994072E+03 0.54223847E+04 7.568866 5.722950 -0.058133 2.042851 0.999308 22.360647 62.357389 0.621431 0.472495 -1.021884 -0.069610 0.020862 0.017563 0.074761 -0.005418 0.018867 0.050110 0.031525 0.282198 -0.079776 -0.030878 0.110654 8.540891 9.847371 1.315238 -1.071529 10.889519 -2.154458 4.885783 0.001129 37 C 18.138089 7.758827 10.363113 0.046718 33.163471 0.40990991E+03 0.94603223E+04 9.021299 6.830799 0.224158 2.091308 0.999606 26.488480 74.520516 0.621731 0.426860 -1.061650 0.006544 0.019869 -0.057968 0.061627 -0.031643 -0.005129 -0.003418 0.136699 -0.095594 -0.060088 -0.031311 0.091399 10.422658 4.911963 1.923237 0.242512 13.545931 1.324613 12.810078 0.026936 38 C 18.398275 8.960552 11.005510 0.087325 36.084177 0.40571873E+03 0.93512732E+04 9.636350 6.834443 -0.186199 1.962486 0.998673 26.307836 74.266856 0.615528 0.431730 -1.057318 0.010935 0.025295 -0.030956 0.041445 -0.038046 -0.001034 0.000237 0.173621 -0.149821 -0.069811 -0.049947 0.119758 11.791227 5.260907 1.562263 0.047068 11.959845 2.360128 18.152929 0.011405 39 C 18.607088 10.007559 9.000920 0.064674 27.115232 0.33547813E+03 0.74013948E+04 7.930858 6.162394 0.086202 2.052144 0.998884 25.839590 72.254859 0.654020 0.424489 -1.057788 0.004546 0.003016 0.040106 0.040476 -0.024240 0.000248 -0.021358 0.078722 -0.096079 -0.051791 -0.010855 0.062647 8.935657 4.783231 1.842151 -0.241747 10.782194 -0.678515 11.241547 0.004661 40 C 18.310543 8.828904 8.337541 0.072704 25.811270 0.31422777E+03 0.68186544E+04 7.660148 5.968780 0.421802 2.174094 0.999678 25.151682 69.703688 0.663887 0.425165 -1.057586 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0.94603541E+04 9.021300 6.830796 0.224159 2.091307 0.999606 26.488559 74.520710 0.621733 0.426859 -1.061651 -0.047074 0.022199 0.033012 0.061632 0.024896 -0.016515 -0.025688 -0.110777 -0.149117 -0.060095 -0.031310 0.091405 10.422662 13.047303 -1.956703 1.840086 5.324052 1.306285 12.896629 0.026936 44 C 17.874623 13.532124 6.106452 0.087328 36.084322 0.40572001E+03 0.93513121E+04 9.636380 6.834457 -0.186220 1.962478 0.998673 26.307893 74.267101 0.615527 0.431731 -1.057318 -0.019539 0.017856 0.031893 0.041446 0.039663 -0.013759 -0.034143 -0.142975 -0.183859 -0.069812 -0.049949 0.119761 11.791270 17.830471 -3.674540 1.107848 6.321430 1.224228 11.221910 0.011405 45 C 16.322209 14.256775 7.597458 0.064675 27.115224 0.33547789E+03 0.74013891E+04 7.930859 6.162395 0.086198 2.052143 0.998884 25.839594 72.254894 0.654019 0.424489 -1.057787 0.039143 -0.007955 -0.006546 0.040476 0.024021 -0.023454 -0.017200 -0.084666 -0.042076 -0.051793 -0.010855 0.062648 8.935659 10.436346 -1.638839 -0.102019 5.251229 1.975598 11.119402 0.004661 46 C 15.352664 14.260365 6.608920 0.072705 25.811255 0.31422764E+03 0.68186502E+04 7.660143 5.968777 0.421802 2.174094 0.999678 25.151665 69.703616 0.663887 0.425165 -1.057587 0.004912 -0.022920 -0.050014 0.055235 0.023417 -0.023446 -0.014423 -0.071205 -0.086155 -0.048937 -0.012895 0.061832 8.604301 10.350108 -1.435933 0.748839 4.784773 1.498075 10.678022 0.009486 47 C 19.307951 13.096254 5.903020 0.564589 24.725918 0.27089839E+03 0.57447650E+04 7.948692 5.898923 -0.352309 1.930481 0.998949 23.380486 67.072274 0.599612 0.481693 -1.010745 0.038320 -0.019489 0.000394 0.042993 0.006487 0.018847 0.029557 -0.016533 0.298768 -0.060926 -0.046956 0.107882 9.491221 14.583217 -2.317004 -0.585843 8.981202 -0.675035 4.909245 0.005560 48 C 17.237494 13.206913 3.661648 0.554233 23.918349 0.25993764E+03 0.54223024E+04 7.568810 5.722912 -0.058131 2.042855 0.999308 22.360478 62.356737 0.621434 0.472494 -1.021885 -0.001699 -0.000099 -0.074741 0.074760 0.053127 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0.024865 0.058464 8.883605 5.882036 1.341848 1.499413 9.802045 3.283007 10.966734 0.027686 166 O 10.848903 11.793339 4.704518 -0.340880 25.268051 0.34735351E+03 0.74733896E+04 6.770322 5.736340 0.897539 2.398044 0.998824 24.042046 59.449528 0.801366 0.355246 -1.143965 -0.025078 -0.012634 0.029682 0.040860 0.018011 -0.002332 -0.008747 0.052747 0.006979 -0.034704 0.003114 0.031590 7.355742 11.380388 -1.352175 -2.530330 5.576324 0.500322 5.110512 0.238563 167 O 13.513790 6.330174 3.424588 -0.521117 34.927665 0.50837082E+03 0.12082286E+05 8.560430 7.047091 0.109264 2.090097 0.996778 27.360944 72.115517 0.703505 0.366328 -1.130335 0.010418 0.019032 0.045365 0.050287 -0.005275 0.065051 -0.008348 -0.039765 0.029116 -0.074816 0.012973 0.061843 9.607121 11.872984 -0.408324 4.887673 5.971528 -0.493237 10.976852 0.041570 168 O 14.480389 8.182981 0.809979 -0.539367 34.033419 0.53716133E+03 0.12935018E+05 8.414449 7.239494 0.301743 2.150541 0.995947 27.578961 73.010317 0.695186 0.365884 -1.131427 -0.009347 0.009445 0.000972 0.013323 -0.047113 0.006038 0.013400 0.012992 0.050916 -0.058668 0.018730 0.039938 9.321076 9.957740 -3.523915 -1.107798 11.861523 0.560471 6.143966 0.010586 169 O 12.368753 8.270177 1.369696 -0.515308 32.203075 0.50254082E+03 0.11902768E+05 8.112261 7.005706 0.298483 2.156959 0.995270 27.176194 71.376936 0.706099 0.366238 -1.131028 0.008844 0.000100 0.019970 0.021841 0.061603 -0.007028 -0.017994 0.031056 0.113901 -0.083332 0.024867 0.058465 8.883578 10.216360 3.468140 -0.913621 10.848022 -0.898169 5.586354 0.027685 170 O 14.571178 6.146827 5.367619 -0.340886 25.268519 0.34736132E+03 0.74735797E+04 6.770265 5.736289 0.897625 2.398063 0.998824 24.042872 59.451139 0.801396 0.355232 -1.143980 -0.019766 0.024130 -0.026378 0.040850 -0.001652 0.031375 0.002095 -0.015007 0.026956 -0.034762 0.003166 0.031596 7.355679 5.336198 -0.153231 0.669404 4.297970 -0.780400 12.432869 0.238586 171 O 10.200509 5.901265 9.774770 -0.521119 34.927323 0.50836534E+03 0.12082120E+05 8.560374 7.047049 0.109331 2.090121 0.996778 27.360806 72.114988 0.703508 0.366328 -1.130336 0.021323 0.045031 -0.006813 0.050288 0.008071 -0.018390 0.050927 -0.029665 -0.137643 -0.074816 0.012962 0.061854 9.607057 6.296096 1.345786 1.119768 13.212950 4.395650 9.312125 0.041570 172 O 12.261460 3.442430 10.728708 -0.539366 34.033510 0.53716299E+03 0.12935070E+05 8.414469 7.239509 0.301732 2.150537 0.995947 27.578987 73.010450 0.695184 0.365884 -1.131426 0.006090 -0.001847 -0.011705 0.013323 0.006099 -0.036753 0.003144 -0.059582 0.070006 -0.058667 0.018729 0.039938 9.321101 9.605847 -0.620718 -3.357845 5.919483 0.303623 12.437972 0.010586 173 O 11.691079 3.505467 8.619067 -0.515308 32.203187 0.50254301E+03 0.11902836E+05 8.112289 7.005729 0.298476 2.156956 0.995270 27.176217 71.377089 0.706097 0.366239 -1.131028 0.002832 0.021384 0.003422 0.021840 -0.004812 0.061832 -0.019505 -0.028241 -0.112980 -0.083329 0.024865 0.058464 8.883611 12.828281 -0.485898 2.812850 5.462964 0.083425 8.359587 0.027685 174 O 10.353292 8.040264 10.347828 -0.340877 25.268011 0.34735246E+03 0.74733602E+04 6.770305 5.736323 0.897551 2.398048 0.998824 24.042060 59.449499 0.801369 0.355245 -1.143967 0.016829 -0.031847 -0.019289 0.040860 0.010014 -0.008325 0.021691 -0.020758 -0.065575 -0.034707 0.003116 0.031591 7.355725 4.307206 -0.476970 0.302825 12.439402 -0.851478 5.320566 0.238579 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.659457 The total net atomic charge of the unit cell is -0.000009 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= 95558 The rms potential error without charges in kcal/mol is= 11.49018 The rms potential error with partial charges in kcal/mol is= 2.07359 The RRMSE value at monopole order= 0.18047 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.08217 The RRMSE value at monopole order with cloud penetration is= 0.18121 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.77919 The RRMSE value at dipole order= 0.06781 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.75930 The RRMSE value at dipole order with cloud penetration= 0.06608 ****************************************************** 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.