148 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.396000 0.000000 0.000000 }, { 0.000000 15.666000 0.000000 }, { -3.698115 -6.266955 15.992974 }] Cu 4.716889 3.335669 8.079970 0.905711 Cu 5.376559 4.356910 5.190360 0.924966 Cu 1.018890 -1.769624 7.913004 0.905890 Cu 1.678518 -2.790865 10.802614 0.924410 Cu -1.019004 6.063376 7.913004 0.905719 Cu -1.678674 5.042135 10.802614 0.924953 Cu 2.678995 11.168669 8.079970 0.905903 Cu 2.019367 12.189910 5.190360 0.924397 H -0.999290 2.418707 12.589669 0.140637 H -2.062812 0.388817 9.410266 0.140172 H -1.426772 -1.018066 11.601303 0.352996 H -0.983020 -0.238880 12.791181 0.350229 H 4.714160 -0.902604 6.972937 0.132718 H 6.438931 0.672569 3.716767 0.120399 H -0.492594 14.230267 2.904324 0.115559 H 2.399248 4.177740 1.979930 0.112448 H 6.379020 12.375995 4.190159 0.108691 H 2.698776 -0.852662 3.403305 0.141063 H 1.635208 1.177228 6.582708 0.140614 H 2.271280 2.584111 4.391671 0.354738 H 2.715049 1.804925 3.201793 0.350499 H 1.016146 2.468649 9.020037 0.132527 H 2.740869 0.893476 12.276207 0.119649 H 3.205332 3.001778 13.088650 0.115973 H -1.298838 -2.611695 14.013044 0.113247 H 2.680965 4.856050 11.802815 0.108751 H 4.697175 6.980338 3.403305 0.140635 H 5.760697 9.010228 6.582708 0.140173 H 5.124657 10.417111 4.391671 0.352995 H 4.680905 9.637925 3.201793 0.350230 H -1.016275 10.301649 9.020037 0.132716 H -2.741046 8.726476 12.276207 0.120399 H 4.190479 -4.831222 13.088650 0.115555 H 1.298637 5.221305 14.013044 0.112463 H -2.681135 -2.976950 11.802815 0.108695 H 0.999109 10.251707 12.589669 0.141063 H 2.062677 8.221817 9.410266 0.140615 H 1.426605 6.814934 11.601303 0.354738 H 0.982836 7.594120 12.791181 0.350502 H 2.681739 6.930396 6.972937 0.132525 H 0.957016 8.505569 3.716767 0.119649 H 0.492553 6.397267 2.904324 0.115967 H 4.996723 12.010740 1.979930 0.113262 H 1.016920 4.542995 4.190159 0.108755 H 5.858372 3.916500 0.000000 0.118240 H 1.263237 3.916500 0.000000 0.114689 H 1.537628 11.749500 0.000000 0.118258 H 6.132763 11.749500 0.000000 0.114715 C -1.303999 2.200666 11.738843 0.054495 C -1.886791 1.090007 9.995609 0.080311 C 5.027754 12.158033 6.461481 0.598394 C 5.164582 -1.006911 6.163692 -0.151640 C 5.555096 0.093807 5.437611 -0.033856 C 5.450811 13.386713 5.680704 -0.001196 C 5.307327 1.489317 5.930195 0.588588 C 6.198557 -0.074716 4.212549 -0.132103 C 6.485526 -1.332993 3.729562 -0.083030 C 5.021866 4.188062 2.501301 0.569786 C 4.253431 4.061525 1.209069 -0.029453 C 2.873337 4.068732 1.186679 -0.125649 C 6.145304 13.228528 4.481231 -0.113880 C 2.394055 -0.634621 4.254131 0.051709 C 1.811237 0.476038 5.997365 0.080564 C 1.329732 5.074012 9.531493 0.598821 C 1.466556 2.572956 9.829282 -0.150578 C 1.857060 1.472238 10.555363 -0.034932 C 1.752778 3.845332 10.312270 -0.001992 C 1.609297 0.076728 10.062779 0.590918 C 2.500503 1.640761 11.780425 -0.132152 C 2.787464 2.899038 12.263412 -0.082993 C 1.323787 -2.622017 13.491673 0.570780 C 0.555333 -2.495480 14.783905 -0.030318 C -0.824760 -2.502687 14.806295 -0.125395 C 2.447254 4.003517 11.511743 -0.113412 C 5.001884 7.198379 4.254131 0.054500 C 5.584676 8.309038 5.997365 0.080313 C -1.329869 -2.758988 9.531493 0.598390 C -1.466697 10.405956 9.829282 -0.151644 C -1.857211 9.305238 10.555363 -0.033856 C -1.752926 -3.987668 10.312270 -0.001197 C -1.609442 7.909728 10.062779 0.588589 C -2.500672 9.473761 11.780425 -0.132111 C -2.787641 10.732038 12.263412 -0.083023 C -1.323981 5.210983 13.491673 0.569793 C -0.555546 5.337520 14.783905 -0.029427 C 0.824548 5.330313 14.806295 -0.125635 C -2.447419 -3.829483 11.511743 -0.113876 C 1.303830 10.033666 11.738843 0.051714 C 1.886648 8.923007 9.995609 0.080566 C 2.368153 4.325033 6.461481 0.598819 C 2.231329 6.826089 6.163692 -0.150580 C 1.840825 7.926807 5.437611 -0.034932 C 1.945107 5.553713 5.680704 -0.001994 C 2.088588 9.322317 5.930195 0.590920 C 1.197382 7.758284 4.212549 -0.132160 C 0.910421 6.500007 3.729562 -0.082984 C 2.374098 12.021062 2.501301 0.570787 C 3.142552 11.894525 1.209069 -0.030292 C 4.522645 11.901732 1.186679 -0.125380 C 1.250631 5.395528 4.481231 -0.113407 C 4.928694 3.916500 0.000000 -0.134347 C 2.196612 3.916500 0.000000 -0.082068 C 2.467306 11.749500 0.000000 -0.134333 C 5.199388 11.749500 0.000000 -0.082054 N -2.021397 2.347182 9.705816 -0.169661 N -1.646427 3.053742 10.829163 -0.172590 N -1.457093 0.941762 11.265451 0.264297 N -1.263323 -0.262038 11.978738 -0.626753 N 1.676628 -0.781137 6.287158 -0.170702 N 2.051613 -1.487697 5.163811 -0.170139 N 2.240954 0.624283 4.727523 0.266543 N 2.434734 1.828083 4.014236 -0.630248 N 5.719282 7.051863 6.287158 -0.169662 N 5.344312 6.345303 5.163811 -0.172587 N 5.154978 8.457283 4.727523 0.264298 N 4.961208 9.661083 4.014236 -0.626758 N 2.021257 10.180182 9.705816 -0.170705 N 1.646272 10.886742 10.829163 -0.170134 N 1.456931 8.774762 11.265451 0.266544 N 1.263151 7.570962 11.978738 -0.630253 O 5.546963 2.419656 5.107196 -0.507514 O 4.862819 1.641362 7.113355 -0.534334 O -1.556907 11.299589 6.761190 -0.482698 O 3.777828 12.115161 6.746796 -0.611153 O -1.040667 4.448405 6.862265 -0.661442 O 4.334770 4.289541 3.537646 -0.557017 O 6.252561 4.166443 2.488507 -0.574666 O 1.848922 -0.853611 10.885778 -0.507586 O 1.164806 -0.075317 8.879619 -0.535999 O 2.141076 5.932456 9.231784 -0.483585 O 0.079810 5.116884 9.246178 -0.611010 O 2.657317 -2.882360 9.130709 -0.661455 O 0.636706 -2.723496 12.455328 -0.557023 O 2.554481 -2.600398 13.504467 -0.575537 O -1.849078 6.979389 10.885778 -0.507529 O -1.164934 7.757683 8.879619 -0.534340 O -2.141208 -1.900544 9.231784 -0.482698 O -0.079943 -2.716116 9.246178 -0.611149 O 4.738552 4.950640 9.130709 -0.661437 O -0.636885 5.109504 12.455328 -0.557015 O -2.554676 5.232602 13.504467 -0.574672 O 1.848963 10.252656 5.107196 -0.507600 O 2.533079 9.474362 7.113355 -0.536005 O 1.556809 3.466589 6.761190 -0.483583 O 3.618075 4.282161 6.746796 -0.611008 O 1.040568 12.281405 6.862265 -0.661447 O 3.061179 12.122541 3.537646 -0.557023 O 1.143404 11.999443 2.488507 -0.575544 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 Cu 4.716889 3.335669 8.079970 0.905711 55.541349 0.10066527E+04 0.27307984E+05 12.545698 10.962302 1.090951 2.274460 0.996530 40.608049 100.825798 0.504360 0.447667 -1.117299 0.004421 0.064506 -0.057668 0.086638 -0.029251 0.014560 0.048590 -0.127999 -0.074711 -0.074289 -0.024909 0.099197 14.044607 11.499848 -2.161209 3.197635 15.519295 0.069213 15.114680 0.313538 2 Cu 5.376559 4.356910 5.190360 0.924966 58.551914 0.99195210E+03 0.26753286E+05 12.961840 10.830978 1.032973 2.272484 0.995170 39.831124 97.925239 0.512087 0.443482 -1.122317 -0.005991 -0.075434 0.018380 0.077872 -0.024906 0.065093 0.029789 -0.006584 0.092480 -0.083409 0.006341 0.077068 15.277984 10.216945 0.725228 2.388205 20.564271 0.662660 15.052736 0.321228 3 Cu 1.018890 -1.769624 7.913004 0.905890 55.532794 0.10061037E+04 0.27289116E+05 12.543892 10.958354 1.089450 2.274243 0.996484 40.600224 100.795968 0.504522 0.447589 -1.117358 0.003796 -0.064297 0.057558 0.086380 0.029200 -0.015105 0.049107 -0.128345 -0.071732 -0.075045 -0.024247 0.099292 14.044776 11.495591 2.161631 -3.196875 15.524879 0.070226 15.113857 0.312984 4 Cu 1.678518 -2.790865 10.802614 0.924410 58.523375 0.99159578E+03 0.26740339E+05 12.955776 10.827798 1.038204 2.274186 0.995160 39.828163 97.900672 0.512268 0.443381 -1.122420 -0.005551 0.076213 -0.017689 0.078436 0.025606 -0.064872 0.029156 -0.006183 0.093545 -0.083373 0.006480 0.076893 15.268813 10.212756 -0.725140 -2.388405 20.544740 0.663049 15.048944 0.321126 5 Cu -1.019004 6.063376 7.913004 0.905719 55.540793 0.10066399E+04 0.27307533E+05 12.545583 10.962204 1.091009 2.274480 0.996530 40.607914 100.825082 0.504365 0.447665 -1.117301 -0.004427 -0.064506 0.057672 0.086641 -0.029262 0.014573 0.048590 -0.128020 -0.074688 -0.074310 -0.024895 0.099205 14.044474 11.499735 -2.161192 3.197602 15.519147 0.069210 15.114540 0.313731 6 Cu -1.678674 5.042135 10.802614 0.924953 58.552816 0.99197061E+03 0.26753936E+05 12.962021 10.831120 1.032934 2.272469 0.995170 39.831319 97.926312 0.512080 0.443485 -1.122314 0.005993 0.075435 -0.018382 0.077873 -0.024907 0.065100 0.029789 -0.006593 0.092494 -0.083416 0.006341 0.077076 15.278205 10.217080 0.725243 2.388224 20.564614 0.662671 15.052921 0.321310 7 Cu 2.678995 11.168669 8.079970 0.905903 55.532013 0.10060857E+04 0.27288482E+05 12.543733 10.958220 1.089526 2.274269 0.996484 40.600021 100.794947 0.504528 0.447586 -1.117361 -0.003800 0.064297 -0.057562 0.086383 0.029210 -0.015117 0.049107 -0.128368 -0.071710 -0.075066 -0.024234 0.099300 14.044593 11.495438 2.161606 -3.196829 15.524678 0.070222 15.113663 0.313196 8 Cu 2.019367 12.189910 5.190360 0.924397 58.524123 0.99161121E+03 0.26740877E+05 12.955915 10.827908 1.038187 2.274178 0.995160 39.828353 97.901575 0.512263 0.443383 -1.122418 0.005554 -0.076214 0.017691 0.078437 0.025606 -0.064878 0.029157 -0.006190 0.093559 -0.083380 0.006479 0.076901 15.268981 10.212858 -0.725152 -2.388417 20.545006 0.663059 15.049081 0.321226 9 H -0.999290 2.418707 12.589669 0.140637 1.029351 0.74588764E+01 0.71576705E+02 1.666471 1.589821 -0.807878 2.524617 0.999736 3.146525 8.560568 0.502289 1.270733 -0.713929 0.018171 0.017611 0.048033 0.054291 -0.000274 0.010166 -0.001287 -0.018637 0.044193 -0.019687 0.001845 0.017842 1.669730 1.444959 0.084569 0.278099 1.499743 0.279511 2.064488 0.000176 10 H -2.062812 0.388817 9.410266 0.140172 0.909886 0.62433166E+01 0.58577387E+02 1.642628 1.531639 -1.135502 2.353878 0.997748 3.559282 10.286656 0.463300 1.409058 -0.680621 -0.013969 -0.030063 -0.036919 0.049617 0.005731 0.009229 0.001762 0.000051 0.024213 -0.011599 -0.002511 0.014110 1.691978 1.335734 0.111462 0.117979 2.063052 0.451209 1.677148 0.000261 11 H -1.426772 -1.018066 11.601303 0.352996 0.468717 0.28421688E+01 0.22436990E+02 1.170655 1.124055 -1.375190 2.366616 0.998953 2.644415 7.583125 0.465409 1.667079 -0.637099 -0.000941 -0.025949 -0.008060 0.027189 0.000817 0.011274 -0.006633 -0.035276 0.021644 -0.025397 0.006521 0.018875 1.193635 0.988279 0.078458 0.050921 1.522281 0.144143 1.070346 0.000000 12 H -0.983020 -0.238880 12.791181 0.350229 0.538527 0.33898741E+01 0.27188576E+02 1.162408 1.134466 -1.198129 2.454838 0.999846 2.323498 6.125002 0.536380 1.423741 -0.681685 0.013181 -0.001692 0.028295 0.031261 0.002453 0.015757 0.004346 -0.045620 0.025932 -0.033093 0.011243 0.021851 1.165623 1.016512 -0.028612 0.156410 1.065489 -0.088139 1.414868 0.000037 13 H 4.714160 -0.902604 6.972937 0.132718 0.892526 0.67245278E+01 0.64557699E+02 1.650434 1.612697 -1.347033 2.257584 0.993304 3.740465 11.093337 0.439891 1.450357 -0.672758 -0.022859 0.001884 0.036684 0.043264 0.002203 -0.016399 0.002325 -0.004292 0.014844 -0.017499 0.000236 0.017264 1.655128 1.540207 -0.020371 -0.240184 1.542959 0.030290 1.882220 0.000058 14 H 6.438931 0.672569 3.716767 0.120399 1.065254 0.79888402E+01 0.78275635E+02 1.715479 1.649137 -0.969438 2.424367 0.998311 3.427485 9.536070 0.489669 1.276618 -0.710495 0.009720 0.031639 -0.024354 0.041093 0.001377 -0.009127 -0.006490 -0.014513 0.031797 -0.015763 -0.000943 0.016706 1.721652 1.488748 0.139509 -0.133575 2.084069 -0.313842 1.592141 0.000039 15 H -0.492594 14.230267 2.904324 0.115559 1.146636 0.84366399E+01 0.83243463E+02 1.763397 1.666142 -0.847110 2.478511 0.999178 3.350381 9.153506 0.503083 1.233917 -0.721338 0.015968 -0.005945 -0.037143 0.040865 0.002632 -0.012194 -0.003039 -0.023918 0.028609 -0.021579 0.005609 0.015970 1.789861 1.686282 -0.073976 -0.398499 1.505684 0.174655 2.177617 0.000060 16 H 2.399248 4.177740 1.979930 0.112448 0.983725 0.67360489E+01 0.64180789E+02 1.711787 1.573559 -1.024906 2.393832 0.996776 3.637434 10.469993 0.466352 1.378453 -0.686834 -0.022426 0.006685 0.030017 0.038061 -0.002587 -0.006437 0.000851 0.025509 0.012328 -0.015071 0.000198 0.014873 1.799081 1.662568 -0.068334 -0.402639 1.346119 0.125100 2.388556 0.000136 17 H 6.379020 12.375995 4.190159 0.108691 1.019007 0.74544972E+01 0.73133908E+02 1.772373 1.672139 -1.295646 2.263501 0.993198 3.861606 11.423884 0.443862 1.406558 -0.680711 0.012275 -0.032894 -0.014882 0.038134 -0.001138 -0.005836 0.002823 -0.026514 0.012470 -0.016953 0.004419 0.012534 1.824694 1.598667 -0.147320 -0.094420 2.301018 0.248204 1.574396 -0.000099 18 H 2.698776 -0.852662 3.403305 0.141063 1.028456 0.74521036E+01 0.71503051E+02 1.666408 1.589827 -0.810054 2.523904 0.999737 3.144819 8.558371 0.501890 1.271898 -0.713689 0.018084 -0.017424 -0.047904 0.054087 -0.000042 -0.010104 -0.001346 -0.018482 0.043524 -0.019505 0.001891 0.017615 1.669657 1.444986 -0.084520 -0.277970 1.499790 0.279373 2.064194 0.000177 19 H 1.635208 1.177228 6.582708 0.140614 0.905722 0.62073895E+01 0.58146204E+02 1.636856 1.526696 -1.129678 2.356599 0.997760 3.546837 10.236576 0.464372 1.408080 -0.680858 -0.014117 0.030453 0.037063 0.050004 -0.005529 -0.009024 0.001298 0.000557 0.023486 -0.011323 -0.002313 0.013635 1.685813 1.331661 -0.110868 -0.117315 2.054633 0.448612 1.671144 0.000261 20 H 2.271280 2.584111 4.391671 0.354738 0.466286 0.28247814E+01 0.22271570E+02 1.167916 1.121677 -1.379408 2.365757 0.998920 2.638392 7.567761 0.465113 1.670251 -0.636624 -0.001374 0.025736 0.007793 0.026925 -0.000519 -0.011114 -0.006625 -0.034877 0.021822 -0.025099 0.006305 0.018794 1.190747 0.986408 -0.078017 -0.050652 1.517829 0.143152 1.068005 -0.000001 21 H 2.715049 1.804925 3.201793 0.350499 0.536170 0.33693737E+01 0.26969398E+02 1.156517 1.129031 -1.196420 2.455202 0.999848 2.315880 6.088547 0.539374 1.418710 -0.682637 0.013117 0.001494 -0.028720 0.031609 -0.002215 -0.015791 0.004029 -0.045862 0.025072 -0.033129 0.011510 0.021619 1.159632 1.011912 0.028318 -0.154886 1.060642 -0.087318 1.406341 0.000036 22 H 1.016146 2.468649 9.020037 0.132527 0.893122 0.67281948E+01 0.64586765E+02 1.649541 1.611826 -1.339088 2.260560 0.993388 3.738633 11.079002 0.440649 1.448001 -0.673187 -0.023028 -0.002165 -0.036786 0.043453 -0.002410 0.016274 0.002193 -0.004115 0.015315 -0.017360 0.000123 0.017237 1.654213 1.539410 0.020396 0.240116 1.541978 0.030259 1.881251 0.000059 23 H 2.740869 0.893476 12.276207 0.119649 1.064437 0.79784993E+01 0.78121762E+02 1.711835 1.645892 -0.956956 2.428779 0.998424 3.426025 9.517958 0.491295 1.273248 -0.711213 0.009494 -0.031726 0.024547 0.041221 -0.001540 0.009071 -0.006637 -0.014801 0.031753 -0.015840 -0.000986 0.016826 1.717910 1.485938 -0.138958 0.133045 2.078971 -0.312620 1.588821 0.000041 24 H 3.205332 3.001778 13.088650 0.115973 1.146550 0.84405866E+01 0.83344403E+02 1.768799 1.670913 -0.859885 2.475013 0.999056 3.349852 9.174244 0.500076 1.240414 -0.719939 0.015735 0.006011 0.036793 0.040466 -0.003121 0.012410 -0.003078 -0.024252 0.029417 -0.021998 0.005575 0.016423 1.795476 1.691379 0.074342 0.400469 1.509878 0.175480 2.185170 0.000059 25 H -1.298838 -2.611695 14.013044 0.113247 0.982679 0.67271729E+01 0.64077070E+02 1.710743 1.572629 -1.027322 2.392858 0.996701 3.635191 10.463028 0.466428 1.378641 -0.686789 -0.022225 -0.006961 -0.029878 0.037882 0.002411 0.006496 0.000909 0.025447 0.012403 -0.015022 0.000143 0.014880 1.797961 1.661476 0.068262 0.402355 1.345385 0.124943 2.387023 0.000138 26 H 2.680965 4.856050 11.802815 0.108751 1.021435 0.74765095E+01 0.73402615E+02 1.774697 1.674189 -1.299230 2.261599 0.993142 3.867284 11.444113 0.443764 1.405857 -0.680809 0.012252 0.033155 0.015306 0.038518 0.001076 0.005827 0.002541 -0.026414 0.012463 -0.016902 0.004619 0.012283 1.827132 1.600564 0.147750 0.094624 2.304556 0.248748 1.576274 -0.000100 27 H 4.697175 6.980338 3.403305 0.140635 1.029341 0.74587914E+01 0.71575746E+02 1.666468 1.589818 -0.807889 2.524616 0.999736 3.146510 8.560542 0.502286 1.270743 -0.713927 -0.018171 -0.017612 -0.048035 0.054292 -0.000274 0.010165 -0.001287 -0.018636 0.044193 -0.019686 0.001845 0.017842 1.669728 1.444957 0.084569 0.278099 1.499741 0.279510 2.064485 0.000172 28 H 5.760697 9.010228 6.582708 0.140173 0.909882 0.62432817E+01 0.58576977E+02 1.642623 1.531635 -1.135496 2.353881 0.997748 3.559271 10.286617 0.463301 1.409059 -0.680621 0.013969 0.030062 0.036919 0.049618 0.005731 0.009229 0.001762 0.000051 0.024213 -0.011599 -0.002511 0.014110 1.691972 1.335730 0.111461 0.117979 2.063044 0.451207 1.677143 0.000265 29 H 5.124657 10.417111 4.391671 0.352995 0.468719 0.28421886E+01 0.22437200E+02 1.170661 1.124061 -1.375202 2.366610 0.998953 2.644434 7.583205 0.465407 1.667085 -0.637098 0.000941 0.025949 0.008061 0.027189 0.000817 0.011274 -0.006633 -0.035276 0.021643 -0.025397 0.006521 0.018876 1.193642 0.988284 0.078458 0.050922 1.522289 0.144143 1.070352 0.000003 30 H 4.680905 9.637925 3.201793 0.350230 0.538536 0.33899434E+01 0.27189239E+02 1.162413 1.134471 -1.198114 2.454840 0.999846 2.323520 6.125049 0.536384 1.423724 -0.681687 -0.013182 0.001691 -0.028295 0.031261 0.002453 0.015757 0.004346 -0.045622 0.025935 -0.033095 0.011244 0.021851 1.165628 1.016516 -0.028612 0.156410 1.065494 -0.088140 1.414873 0.000038 31 H -1.016275 10.301649 9.020037 0.132716 0.892527 0.67245399E+01 0.64557853E+02 1.650436 1.612699 -1.347035 2.257583 0.993304 3.740471 11.093363 0.439890 1.450359 -0.672757 0.022859 -0.001884 -0.036684 0.043264 0.002203 -0.016399 0.002325 -0.004292 0.014844 -0.017500 0.000236 0.017264 1.655131 1.540209 -0.020371 -0.240184 1.542961 0.030290 1.882222 0.000060 32 H -2.741046 8.726476 12.276207 0.120399 1.065279 0.79890653E+01 0.78278296E+02 1.715493 1.649150 -0.969463 2.424350 0.998311 3.427530 9.536185 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0.74543303E+01 0.73131866E+02 1.772355 1.672122 -1.295641 2.263508 0.993198 3.861554 11.423701 0.443863 1.406561 -0.680711 -0.012275 0.032895 0.014884 0.038135 -0.001138 -0.005835 0.002823 -0.026515 0.012473 -0.016954 0.004419 0.012535 1.824674 1.598650 -0.147318 -0.094418 2.300992 0.248200 1.574381 -0.000103 36 H 0.999109 10.251707 12.589669 0.141063 1.028445 0.74520081E+01 0.71501962E+02 1.666403 1.589823 -0.810065 2.523903 0.999737 3.144802 8.558336 0.501887 1.271907 -0.713688 -0.018084 0.017425 0.047905 0.054088 -0.000043 -0.010104 -0.001346 -0.018481 0.043524 -0.019505 0.001890 0.017615 1.669652 1.444982 -0.084520 -0.277969 1.499787 0.279372 2.064187 0.000176 37 H 2.062677 8.221817 9.410266 0.140615 0.905717 0.62073482E+01 0.58145719E+02 1.636850 1.526691 -1.129671 2.356603 0.997760 3.546824 10.236529 0.464373 1.408081 -0.680858 0.014117 -0.030453 -0.037064 0.050004 -0.005529 -0.009024 0.001298 0.000557 0.023486 -0.011322 -0.002313 0.013635 1.685806 1.331657 -0.110867 -0.117314 2.054624 0.448610 1.671138 0.000265 38 H 1.426605 6.814934 11.601303 0.354738 0.466287 0.28247956E+01 0.22271726E+02 1.167921 1.121682 -1.379419 2.365752 0.998920 2.638409 7.567835 0.465110 1.670258 -0.636623 0.001374 -0.025736 -0.007794 0.026925 -0.000519 -0.011114 -0.006625 -0.034877 0.021821 -0.025099 0.006305 0.018794 1.190753 0.986413 -0.078018 -0.050652 1.517835 0.143152 1.068010 0.000003 39 H 0.982836 7.594120 12.791181 0.350502 0.536179 0.33694400E+01 0.26970033E+02 1.156521 1.129036 -1.196404 2.455204 0.999848 2.315901 6.088593 0.539378 1.418694 -0.682640 -0.013118 -0.001493 0.028719 0.031609 -0.002214 -0.015792 0.004029 -0.045863 0.025074 -0.033131 0.011511 0.021620 1.159636 1.011916 0.028319 -0.154886 1.060647 -0.087319 1.406345 0.000039 40 H 2.681739 6.930396 6.972937 0.132525 0.893124 0.67282099E+01 0.64586947E+02 1.649543 1.611828 -1.339089 2.260559 0.993388 3.738639 11.079023 0.440648 1.448001 -0.673187 0.023028 0.002165 0.036785 0.043453 -0.002410 0.016274 0.002193 -0.004116 0.015315 -0.017360 0.000123 0.017237 1.654215 1.539411 0.020396 0.240116 1.541980 0.030259 1.881253 0.000061 41 H 0.957016 8.505569 3.716767 0.119649 1.064460 0.79787103E+01 0.78124254E+02 1.711848 1.645904 -0.956978 2.428763 0.998423 3.426067 9.518065 0.491298 1.273233 -0.711216 -0.009494 0.031724 -0.024545 0.041219 -0.001540 0.009071 -0.006637 -0.014801 0.031754 -0.015840 -0.000986 0.016826 1.717923 1.485949 -0.138959 0.133046 2.078987 -0.312622 1.588832 0.000043 42 H 0.492553 6.397267 2.904324 0.115967 1.146541 0.84405024E+01 0.83343504E+02 1.768807 1.670920 -0.859891 2.475016 0.999056 3.349829 9.174228 0.500067 1.240436 -0.719935 -0.015734 -0.006014 -0.036795 0.040468 -0.003121 0.012409 -0.003077 -0.024252 0.029418 -0.021998 0.005576 0.016422 1.795484 1.691386 0.074343 0.400473 1.509884 0.175482 2.185183 0.000056 43 H 4.996723 12.010740 1.979930 0.113262 0.982681 0.67271954E+01 0.64077380E+02 1.710746 1.572631 -1.027355 2.392845 0.996701 3.635202 10.463090 0.466428 1.378641 -0.686789 0.022223 0.006961 0.029879 0.037882 0.002411 0.006496 0.000909 0.025445 0.012404 -0.015021 0.000142 0.014879 1.797966 1.661480 0.068262 0.402357 1.345387 0.124943 2.387030 0.000140 44 H 1.016920 4.542995 4.190159 0.108755 1.021416 0.74763308E+01 0.73400428E+02 1.774677 1.674171 -1.299225 2.261605 0.993142 3.867229 11.443920 0.443766 1.405861 -0.680808 -0.012252 -0.033155 -0.015309 0.038519 0.001076 0.005827 0.002542 -0.026415 0.012466 -0.016903 0.004619 0.012284 1.827111 1.600547 0.147747 0.094622 2.304528 0.248744 1.576258 -0.000106 45 H 5.858372 3.916500 0.000000 0.118240 1.148325 0.86505959E+01 0.86514897E+02 1.784985 1.697103 -1.420541 2.203904 0.993453 3.709500 10.447544 0.490523 1.248537 -0.714027 0.037552 -0.000567 0.000075 0.037556 0.000356 -0.000262 -0.001323 0.014500 -0.025560 -0.008822 -0.002701 0.011523 1.791226 2.288139 -0.000004 -0.000016 1.319516 0.041686 1.766022 0.000001 46 H 1.263237 3.916500 0.000000 0.114689 1.072670 0.74638953E+01 0.71795450E+02 1.711039 1.581291 -0.845760 2.481042 0.999027 3.394061 9.312013 0.506857 1.256288 -0.714391 -0.039905 -0.000371 0.000023 0.039907 -0.000199 0.000143 0.005111 0.031305 0.021011 -0.020119 0.007964 0.012155 1.747231 2.455451 0.000003 0.000033 1.265300 0.023862 1.520942 0.000014 47 H 1.537628 11.749500 0.000000 0.118258 1.148380 0.86510797E+01 0.86520626E+02 1.785002 1.697117 -1.420599 2.203866 0.993453 3.709577 10.447689 0.490537 1.248489 -0.714036 -0.037548 0.000567 -0.000075 0.037552 0.000356 -0.000262 -0.001324 0.014494 -0.025564 -0.008823 -0.002698 0.011521 1.791243 2.288167 -0.000004 -0.000016 1.319525 0.041686 1.766038 0.000005 48 H 6.132763 11.749500 0.000000 0.114715 1.072693 0.74640694E+01 0.71797302E+02 1.711028 1.581281 -0.845779 2.481027 0.999027 3.394082 9.311980 0.506874 1.256244 -0.714400 0.039902 0.000371 -0.000023 0.039904 -0.000199 0.000143 0.005111 0.031300 0.021009 -0.020116 0.007964 0.012153 1.747220 2.455433 0.000003 0.000033 1.265293 0.023862 1.520933 0.000017 49 C -1.303999 2.200666 11.738843 0.054495 22.957803 0.32099446E+03 0.70258379E+04 7.123004 6.090001 0.237242 2.108383 0.998351 25.799762 72.587071 0.645858 0.433280 -1.049132 0.003662 0.016965 -0.012282 0.021262 0.010202 -0.002265 -0.002845 0.013307 0.049119 -0.020422 0.003152 0.017270 7.509611 4.903754 -0.068219 1.583539 9.631470 0.624112 7.993609 -0.001807 50 C -1.886791 1.090007 9.995609 0.080311 24.282005 0.33235533E+03 0.73665192E+04 7.568897 6.318694 -0.080202 2.016569 0.996205 25.860745 74.149974 0.613427 0.450488 -1.034948 0.005526 0.021786 -0.004257 0.022876 0.016097 -0.010055 -0.003873 0.040851 -0.006550 -0.024921 -0.005711 0.030632 8.225385 5.057589 -0.282037 1.452541 11.578554 0.643068 8.040011 -0.002011 51 C 5.027754 12.158033 6.461481 0.598394 22.356100 0.24680899E+03 0.51461607E+04 7.551225 5.754819 -0.231083 1.990328 0.998622 22.886457 66.471824 0.583781 0.503192 -0.993420 -0.034649 -0.024724 0.050888 0.066343 0.003902 0.017419 0.081424 -0.008209 0.204981 -0.076718 -0.039439 0.116157 8.827821 10.897465 0.285793 -0.959157 9.819571 -2.563355 5.766428 -0.001355 52 C 5.164582 -1.006911 6.163692 -0.151640 33.761280 0.49967303E+03 0.12313360E+05 9.443128 7.742363 -0.447057 1.822233 0.997917 31.764705 97.315014 0.552488 0.449876 -1.031112 0.007547 -0.006669 -0.012624 0.016149 0.006586 -0.012290 0.007863 0.060542 0.038146 -0.039015 0.007169 0.031845 10.807648 6.917722 0.663403 -1.711823 17.503207 -0.645997 8.002015 0.000112 53 C 5.555096 0.093807 5.437611 -0.033856 36.692946 0.46992815E+03 0.11242499E+05 9.698775 7.270415 -0.110425 1.964377 0.999156 28.166915 81.153400 0.606955 0.421811 -1.062907 0.018600 -0.044565 -0.008275 0.048995 0.002918 -0.008936 0.000382 -0.022097 0.044777 -0.021096 0.003923 0.017173 11.745338 6.962191 -0.617941 -2.390719 19.595237 1.220736 8.678586 0.002425 54 C 5.450811 13.386713 5.680704 -0.001196 35.224472 0.47268348E+03 0.11394324E+05 9.689420 7.514404 -0.404996 1.878644 0.997716 28.450228 83.938138 0.567202 0.447971 -1.040663 0.009662 0.038465 -0.011331 0.041247 -0.011011 0.005478 -0.006312 0.051350 -0.016177 -0.026509 -0.005321 0.031830 11.409598 8.219359 1.671288 -3.228428 16.347391 -1.681718 9.662044 0.001153 55 C 5.307327 1.489317 5.930195 0.588588 23.001814 0.25932731E+03 0.54393885E+04 7.564954 5.769287 -0.084917 2.027521 0.999499 22.800227 65.037931 0.606704 0.481313 -1.011001 0.002912 0.060602 0.030662 0.067979 0.015929 0.033638 -0.012631 0.144480 -0.048414 -0.071320 -0.020410 0.091730 8.871364 4.947506 -0.852738 -1.281255 13.919744 0.834673 7.746842 0.000449 56 C 6.198557 -0.074716 4.212549 -0.132103 30.064359 0.44766646E+03 0.10658103E+05 8.512705 7.151676 -0.015489 1.962928 0.999612 30.116122 88.643299 0.600466 0.428442 -1.051087 -0.004861 -0.022134 0.013981 0.026627 0.007676 0.006146 -0.031773 -0.009532 0.034893 -0.031689 -0.006002 0.037690 9.040610 6.512774 -1.034769 -2.344531 12.441646 1.406526 8.167410 0.000594 57 C 6.485526 -1.332993 3.729562 -0.083030 28.983291 0.41611967E+03 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0.15136731E+05 8.893736 7.703339 0.221227 2.120543 0.997156 27.833367 74.375633 0.676591 0.364812 -1.134227 -0.018229 0.000438 0.024814 0.030793 0.001787 -0.004121 0.008460 0.044325 0.070679 -0.035283 0.009547 0.025736 9.520421 6.302856 -1.061357 -1.606174 10.245612 3.557141 12.012795 0.019615 137 O -2.141208 -1.900544 9.231784 -0.482698 31.388007 0.49368077E+03 0.11558800E+05 7.777868 6.839283 0.815320 2.357982 0.993060 25.719991 65.626344 0.736264 0.355309 -1.147735 -0.025304 -0.026960 -0.028592 0.046740 -0.040766 0.060903 0.048569 0.002441 0.041403 -0.100332 0.032154 0.068178 8.470672 9.462204 -2.778128 1.229654 10.130300 -1.209235 5.819512 0.027357 138 O -0.079943 -2.716116 9.246178 -0.611149 52.760768 0.81125503E+03 0.21729627E+05 11.394170 8.999077 -0.284114 1.917420 0.996494 30.813098 86.987673 0.610860 0.374343 -1.121180 -0.044350 -0.014541 -0.040984 0.062114 0.017114 -0.025534 0.046364 0.071239 0.038625 -0.075803 0.024562 0.051242 13.538844 22.359097 3.358705 -3.898867 8.991469 -1.783012 9.265965 0.011471 139 O 4.738552 4.950640 9.130709 -0.661437 54.420222 0.11664212E+04 0.33879713E+05 11.496108 10.703863 -0.111063 1.932551 0.997650 33.503851 95.406528 0.572486 0.368347 -1.136746 -0.066456 0.050940 -0.028467 0.088441 -0.069617 0.065400 0.048273 0.001812 -0.004934 -0.122514 0.047129 0.075385 12.453094 13.287511 1.309748 2.174227 12.085872 1.587662 11.985898 0.324148 140 O -0.636885 5.109504 12.455328 -0.557015 43.343169 0.65475156E+03 0.16583243E+05 9.973782 8.058586 -0.070699 2.017604 0.994868 28.610161 77.933038 0.650191 0.371940 -1.125658 -0.032230 0.013352 0.032624 0.047764 -0.005917 -0.010036 0.000744 -0.036218 0.085529 -0.034824 0.004594 0.030230 11.703194 8.515943 0.059220 -1.390440 7.046502 1.471546 19.547138 0.024443 141 O -2.554676 5.232602 13.504467 -0.574672 32.608501 0.50129895E+03 0.11811167E+05 7.962652 6.852782 0.933370 2.337876 0.998825 27.634004 71.301817 0.740017 0.351292 -1.148178 0.012012 0.014470 0.009672 0.021147 0.016794 -0.000553 -0.017963 0.005136 -0.353729 -0.119749 0.043030 0.076719 8.459733 12.792807 0.603130 1.174321 5.073431 0.450802 7.512959 0.000774 142 O 1.848963 10.252656 5.107196 -0.507600 41.475264 0.61254123E+03 0.15253152E+05 9.710974 7.783281 0.016557 2.052906 0.997163 27.936679 75.379995 0.663224 0.370870 -1.126815 -0.005998 -0.006034 0.030414 0.031582 -0.001484 -0.023356 -0.027059 -0.023772 -0.021275 -0.039267 0.002242 0.037025 11.458430 6.313789 -0.277453 0.347979 19.848306 -3.895563 8.213195 0.011071 143 O 2.533079 9.474362 7.113355 -0.536005 37.510986 0.61276033E+03 0.15224531E+05 8.919965 7.724121 0.212695 2.117641 0.997110 27.880872 74.576798 0.675171 0.365123 -1.133856 -0.017508 -0.000897 -0.023558 0.029365 -0.002097 0.003724 0.008616 0.044126 0.068330 -0.034894 0.010019 0.024875 9.550661 6.319486 1.065672 1.610536 10.284513 3.573523 12.047984 0.019604 144 O 1.556809 3.466589 6.761190 -0.483583 31.465105 0.49526707E+03 0.11606243E+05 7.792923 6.852409 0.809346 2.355568 0.992931 25.751803 65.755162 0.735149 0.355532 -1.147457 -0.025418 0.026127 0.029172 0.046688 0.040542 -0.060852 0.049374 0.002471 0.042704 -0.100666 0.031959 0.068707 8.487244 9.483602 2.783881 -1.232291 10.148366 -1.212344 5.829763 0.027350 145 O 3.618075 4.282161 6.746796 -0.611008 52.778804 0.81154616E+03 0.21739713E+05 11.397125 9.000894 -0.289086 1.915820 0.996448 30.818900 87.013055 0.610768 0.374360 -1.121150 -0.044206 0.015025 0.041087 0.062194 -0.018853 0.025843 0.045724 0.070793 0.036330 -0.075884 0.025370 0.050514 13.542862 22.369908 -3.357966 3.899701 8.991073 -1.782847 9.267605 0.011475 146 O 1.040568 12.281405 6.862265 -0.661447 54.446180 0.11670662E+04 0.33903455E+05 11.500305 10.707187 -0.113720 1.931610 0.997726 33.511794 95.439178 0.572362 0.368372 -1.136716 -0.065556 -0.051056 0.028667 0.087898 0.068341 -0.064938 0.047823 0.001861 -0.003569 -0.121054 0.046895 0.074160 12.458242 13.289507 -1.311072 -2.174490 12.094968 1.588757 11.990251 0.324048 147 O 3.061179 12.122541 3.537646 -0.557023 43.424380 0.65629764E+03 0.16633199E+05 9.988206 8.069846 -0.075356 2.015777 0.994898 28.639106 78.052448 0.649487 0.372101 -1.125468 -0.032899 -0.013736 -0.033023 0.048595 0.006557 0.010796 0.001406 -0.034782 0.085837 -0.034601 0.003881 0.030719 11.720778 8.528344 -0.059425 1.391041 7.056100 1.474116 19.577890 0.024418 148 O 1.143404 11.999443 2.488507 -0.575544 32.661714 0.50233731E+03 0.11842171E+05 7.972728 6.861111 0.928972 2.336121 0.998752 27.653618 71.380313 0.739342 0.351419 -1.148035 0.011745 -0.012592 -0.009733 0.019780 -0.014774 0.000438 -0.017661 0.006761 -0.354523 -0.119956 0.045025 0.074931 8.470781 12.809127 -0.603733 -1.175491 5.078890 0.451581 7.524325 0.000774 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 4.375470 The total net atomic charge of the unit cell is -0.000003 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 27098 The rms potential error without charges in kcal/mol is= 2.88841 The rms potential error with partial charges in kcal/mol is= 0.42061 The RRMSE value at monopole order= 0.14562 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.41659 The RRMSE value at monopole order with cloud penetration is= 0.14423 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.37729 The RRMSE value at dipole order= 0.13062 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.36573 The RRMSE value at dipole order with cloud penetration= 0.12662 ****************************************************** 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.