110 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.460900 0.000000 0.000000 }, { 0.717458 11.435516 0.000000 }, { 1.165265 4.937396 13.682833 }] Y 8.226625 10.930109 0.034344 1.859507 Y 1.951733 0.505407 -0.034344 1.859507 H 9.443716 8.376136 11.505894 0.175440 H 10.348485 7.953730 10.300437 0.162664 H 4.543774 8.756407 12.287184 0.317603 H 3.766461 9.452471 11.110460 0.306770 H 9.639236 13.525323 7.619970 0.106677 H 8.832792 3.033662 6.369359 0.130222 H 3.313565 5.927754 5.360934 0.355411 H 3.046665 4.854242 4.363455 0.314478 H 8.489192 2.506114 3.839403 0.164790 H 8.099672 3.531155 2.709201 0.162044 H 2.011297 8.247213 5.916457 0.115583 H 1.989003 7.288467 7.157490 0.136217 H 7.071861 3.515755 8.332845 0.341482 H 6.797213 4.689412 9.208547 0.347445 H 6.129650 13.566686 11.065307 0.171582 H 7.495759 13.256583 10.377061 0.137819 H 1.682048 9.994138 12.440432 0.125264 H 1.040913 4.482716 0.120409 0.132179 H 1.899907 7.996776 2.176939 0.175440 H 0.995138 8.419182 3.382396 0.162664 H 6.799849 7.616505 1.395649 0.317603 H 7.577162 6.920441 2.572373 0.306770 H 1.704387 2.847589 6.062863 0.106677 H 2.510831 13.339250 7.313474 0.130222 H 8.030058 10.445158 8.321899 0.355411 H 8.296958 11.518670 9.319378 0.314478 H 2.854431 13.866798 9.843430 0.164790 H 3.243951 12.841757 10.973632 0.162044 H 9.332326 8.125699 7.766376 0.115583 H 9.354620 9.084445 6.525343 0.136217 H 4.271762 12.857157 5.349988 0.341482 H 4.546410 11.683500 4.474286 0.347445 H 5.213973 2.806226 2.617526 0.171583 H 3.847864 3.116329 3.305772 0.137820 H 9.661575 6.378774 1.242401 0.125264 H 10.302710 11.890196 13.562424 0.132179 C 8.990012 1.818698 1.947067 0.746092 C 9.314924 5.620725 9.320746 0.119600 C 1.178067 6.782705 11.945113 0.724361 C 9.786115 7.614035 11.013312 -0.377860 C 9.396958 2.765436 7.112337 -0.250169 C 9.893566 5.023360 4.315566 0.109122 C 8.778771 2.903149 3.003382 -0.365833 C 9.657573 3.942343 7.981196 0.221481 C 0.739697 6.687758 5.679744 0.238291 C 1.432592 7.723205 6.492504 -0.248572 C 7.015156 13.202302 11.218555 -0.376571 C 7.716060 14.099032 12.207824 0.669015 C 5.314401 11.538866 12.484217 0.156524 C 3.306823 10.982055 13.134151 0.247837 C 2.035421 10.236762 13.309292 -0.262390 C 2.353611 14.554214 11.735766 0.746092 C 2.028699 10.752187 4.362087 0.119600 C 0.704656 9.590207 1.737720 0.724361 C 1.557508 8.758877 2.669521 -0.377859 C 1.946665 13.607476 6.570496 -0.250169 C 1.450057 11.349552 9.367267 0.109122 C 2.564852 13.469763 10.679451 -0.365833 C 1.686050 12.430569 5.701637 0.221482 C 1.143026 9.685154 8.003089 0.238291 C 9.911031 8.649707 7.190329 -0.248573 C 4.328467 3.170610 2.464278 -0.376571 C 3.627563 2.273880 1.475009 0.669015 C 6.029222 4.834046 1.198616 0.156524 C 8.036800 5.390857 0.548682 0.247837 C 9.308202 6.136150 0.373541 -0.262391 S 0.896834 3.749187 3.226275 0.044431 S 6.830200 11.457697 11.634650 0.032201 S 8.406206 6.735633 10.287164 0.043712 S 10.446789 12.623725 10.456558 0.044431 S 4.513423 4.915215 2.048183 0.032201 S 2.937417 9.637279 3.395669 0.043712 N 4.360733 10.552532 12.384332 0.050509 N 2.415612 7.211810 -0.030102 -0.269358 N 1.392292 5.760660 4.942239 0.146776 N 1.126265 5.607119 9.058035 -0.263332 N 4.870066 12.499491 13.235404 -0.302523 N 8.689056 4.589299 8.668075 0.156649 N 4.516043 9.369252 11.637249 -0.560109 N 2.759551 5.477712 4.880667 -0.666415 N 1.352457 4.517929 8.185071 -0.296772 N 8.923596 6.539676 5.529233 -0.282125 N 8.711462 5.456828 4.645322 -0.299439 N 7.348899 4.217199 8.746067 -0.645625 N 6.982890 5.820380 1.298501 0.050509 N 7.762746 4.223706 0.030102 -0.269358 N 9.951331 10.612252 8.740594 0.146776 N 10.217358 10.765793 4.624798 -0.263332 N 6.473557 3.873421 0.447429 -0.302523 N 2.654567 11.783613 5.014758 0.156649 N 6.827580 7.003660 2.045584 -0.560109 N 8.584072 10.895200 8.802166 -0.666415 N 9.991166 11.854983 5.497762 -0.296772 N 2.420027 9.833236 8.153600 -0.282125 N 2.632161 10.916084 9.037511 -0.299439 N 3.994724 12.155713 4.936766 -0.645625 O 8.009116 1.087149 1.700776 -0.629142 O 10.122285 5.877108 12.655252 -0.713069 O 2.398333 7.040521 12.016264 -0.572102 O 0.676824 1.761493 1.446275 -0.604533 O 8.190665 13.685481 13.283294 -0.602551 O 7.835707 15.321557 11.865753 -0.681287 O 3.334507 15.285763 11.982057 -0.629142 O 1.221338 10.495804 1.027581 -0.713069 O 8.945290 9.332391 1.666569 -0.572102 O 10.666799 14.611419 12.236558 -0.604533 O 3.152958 2.687431 0.399539 -0.602551 O 3.507916 1.051355 1.817080 -0.681287 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 Y 8.226625 10.930109 0.034344 1.859507 154.636608 0.42531003E+04 0.16441124E+06 22.230947 20.270864 0.204297 1.803076 0.999669 70.338450 204.378377 0.437331 0.362302 -1.185172 -0.079307 0.059812 0.030331 0.103861 -0.145219 -0.204688 -0.017142 0.148762 -0.113024 -0.246290 -0.033003 0.279294 24.056404 22.678184 5.138909 3.508850 28.119586 5.413528 21.371441 -0.000023 2 Y 1.951733 0.505407 -0.034344 1.859507 154.636557 0.42530984E+04 0.16441114E+06 22.230941 20.270859 0.204298 1.803077 0.999669 70.338439 204.378326 0.437331 0.362301 -1.185172 0.079307 -0.059812 -0.030331 0.103861 -0.145219 -0.204688 -0.017142 0.148762 -0.113024 -0.246290 -0.033003 0.279294 24.056398 22.678178 5.138908 3.508849 28.119579 5.413527 21.371436 -0.000025 3 H 9.443716 8.376136 11.505894 0.175440 0.912185 0.66359054E+01 0.63513550E+02 1.684765 1.603666 -1.178371 2.334849 0.997639 3.639662 10.787747 0.440333 1.453313 -0.672229 -0.009795 0.021647 0.006641 0.024671 0.002134 0.000771 -0.003317 0.004214 -0.051617 -0.017701 0.006087 0.011614 1.735813 1.456013 -0.258331 -0.174173 1.969795 0.421477 1.781630 -0.000000 4 H 10.348485 7.953730 10.300437 0.162664 0.948912 0.72284251E+01 0.70843977E+02 1.745640 1.685817 -1.437862 2.222090 0.991483 3.791179 11.457251 0.423875 1.474377 -0.668264 0.018456 0.010116 -0.019267 0.028534 0.008396 -0.002861 -0.002508 0.008995 0.009833 -0.011198 0.001215 0.009983 1.783133 1.469561 0.122573 -0.227806 1.687342 -0.234250 2.192495 -0.000000 5 H 4.543774 8.756407 12.287184 0.317603 0.592903 0.38437041E+01 0.32623826E+02 1.355200 1.294925 -1.315589 2.368629 0.997787 2.905306 8.554281 0.441114 1.635953 -0.642034 0.007348 -0.016496 0.019738 0.026753 0.001015 0.009835 0.006737 -0.022629 0.002835 -0.017342 0.001868 0.015474 1.379307 1.176480 -0.076902 0.080693 1.563869 -0.312219 1.397573 0.000000 6 H 3.766461 9.452471 11.110460 0.306770 0.668407 0.45768188E+01 0.40472356E+02 1.452998 1.401645 -1.461476 2.292130 0.995499 3.026760 9.018595 0.430296 1.609695 -0.646336 -0.021689 0.007205 -0.019635 0.030131 -0.004835 0.015517 0.008233 -0.013421 -0.010692 -0.022516 0.008761 0.013756 1.473831 1.556147 -0.001526 0.363940 1.266961 0.011858 1.598385 0.000000 7 H 9.639236 13.525323 7.619970 0.106677 1.306442 0.10755010E+02 0.11533119E+03 2.063247 1.976764 -1.628814 2.083254 0.989854 4.363091 13.377049 0.419218 1.362480 -0.687991 -0.006264 -0.021485 0.004320 0.022793 -0.006517 -0.008080 -0.004488 0.004714 -0.049114 -0.020076 0.004364 0.015712 2.103758 1.757077 0.237563 -0.327970 2.402653 -0.426040 2.151544 -0.000000 8 H 8.832792 3.033662 6.369359 0.130222 1.134453 0.90502641E+01 0.92506505E+02 1.874275 1.815109 -1.176428 2.325463 0.993266 3.749646 11.049050 0.438955 1.365134 -0.690969 -0.012777 0.006629 -0.025645 0.029408 -0.004655 0.003627 -0.000601 0.015412 0.011780 -0.010977 0.001519 0.009459 1.903572 1.644862 -0.166072 0.315236 1.705685 -0.218156 2.360170 -0.000001 9 H 3.313565 5.927754 5.360934 0.355411 0.548503 0.34818244E+01 0.28221816E+02 1.203578 1.174060 -1.132499 2.500546 0.999782 2.297123 6.164370 0.509006 1.484585 -0.672002 0.026065 0.017864 0.019788 0.037284 -0.003120 0.008162 0.027686 0.034493 -0.042487 -0.040930 0.014611 0.026319 1.200369 1.252247 0.110166 0.128587 1.174958 0.166859 1.173903 -0.000000 10 H 3.046665 4.854242 4.363455 0.314478 0.631063 0.40019006E+01 0.34081733E+02 1.361291 1.281186 -1.580913 2.222228 0.995824 2.985555 8.614912 0.467586 1.538117 -0.656390 0.013483 -0.016098 -0.013059 0.024728 -0.010933 0.010595 0.021727 0.034128 -0.033692 -0.036953 0.010385 0.026568 1.396862 1.303932 -0.212739 -0.222008 1.474919 0.328207 1.411736 0.000000 11 H 8.489192 2.506114 3.839403 0.164790 1.073006 0.84153111E+01 0.84779577E+02 1.831674 1.771034 -1.301345 2.284645 0.994509 3.643727 10.789155 0.434981 1.397703 -0.684370 -0.013082 -0.009490 0.022435 0.027651 0.005850 -0.002823 0.001139 0.011256 0.005175 -0.009408 0.001384 0.008024 1.860406 1.480315 0.013960 -0.013877 1.711760 -0.347439 2.389143 -0.000001 12 H 8.099672 3.531155 2.709201 0.162044 0.982338 0.74902114E+01 0.74124485E+02 1.787614 1.716351 -1.585683 2.150841 0.990409 3.886020 11.831636 0.419652 1.474856 -0.667678 -0.023343 0.017166 -0.006476 0.029691 -0.000792 0.003795 -0.006868 0.006689 -0.025892 -0.012660 0.003323 0.009337 1.825574 1.820279 -0.407136 0.300985 1.966690 -0.276371 1.689754 -0.000000 13 H 2.011297 8.247213 5.916457 0.115583 1.324568 0.10801530E+02 0.11578719E+03 2.084477 1.984235 -1.490535 2.156928 0.990431 4.195750 12.800871 0.418021 1.366886 -0.688432 0.008339 0.018058 -0.006845 0.021036 -0.005442 -0.000464 -0.000407 -0.008818 -0.013556 -0.005237 -0.004028 0.009266 2.133121 1.787515 0.329666 -0.362758 2.326460 -0.368356 2.285387 -0.000000 14 H 1.989003 7.288467 7.157490 0.136217 1.252566 0.10276797E+02 0.10819533E+03 1.991550 1.926951 -1.247531 2.294598 0.993199 3.780308 11.224006 0.429379 1.354923 -0.693798 0.015482 -0.010565 0.023673 0.030194 -0.014590 0.004343 0.000655 0.010426 -0.009348 -0.014750 -0.002796 0.017546 2.020254 1.699711 -0.188182 0.280528 2.063834 -0.287411 2.297216 -0.000001 15 H 7.071861 3.515755 8.332845 0.341482 0.547408 0.34448533E+01 0.27634865E+02 1.158461 1.131697 -1.118822 2.486732 0.999910 2.302508 5.994798 0.547644 1.394187 -0.687898 -0.015321 -0.026024 -0.013497 0.033078 0.013156 -0.009583 0.025909 0.024407 -0.054672 -0.041526 0.014366 0.027160 1.154341 1.103147 0.113521 0.028931 1.260044 0.159973 1.099833 -0.000000 16 H 6.797213 4.689412 9.208547 0.347445 0.597096 0.37910112E+01 0.31354260E+02 1.261464 1.213654 -1.185592 2.459738 0.999846 2.401823 6.487539 0.508275 1.457022 -0.675895 -0.024621 0.011897 0.018514 0.033023 0.008221 -0.010918 0.019761 0.028494 -0.073002 -0.038717 0.009352 0.029365 1.270509 1.375470 -0.170968 -0.215065 1.210382 0.135206 1.225676 0.000000 17 H 6.129650 13.566686 11.065307 0.171582 0.977227 0.73042022E+01 0.71001966E+02 1.722980 1.652135 -1.136448 2.371848 0.995963 3.452983 10.031991 0.449634 1.401359 -0.684158 -0.029789 0.012984 -0.006411 0.033122 -0.002661 0.010307 -0.003581 0.007285 -0.010326 -0.010542 -0.002787 0.013329 1.770300 2.428837 -0.119912 0.012565 1.449643 -0.054328 1.432421 -0.000001 18 H 7.495759 13.256583 10.377061 0.137819 1.190331 0.92552589E+01 0.95330743E+02 1.924389 1.823890 -1.544392 2.137122 0.993462 3.996432 11.901966 0.441186 1.347845 -0.691737 0.004761 0.002847 -0.021335 0.022045 -0.003892 0.006097 0.004991 -0.011701 0.033667 -0.014725 0.000784 0.013942 1.976215 2.009411 0.009246 -0.588601 1.617908 0.000081 2.301326 -0.000000 19 H 1.682048 9.994138 12.440432 0.125264 0.924638 0.71537071E+01 0.69576321E+02 1.679283 1.649009 -1.241624 2.291847 0.992051 3.822930 11.320071 0.441804 1.425431 -0.677352 -0.016259 -0.008565 -0.022742 0.029240 0.000545 0.003266 0.011340 0.008229 0.030866 -0.014513 -0.001571 0.016084 1.701350 1.609212 0.121073 0.214623 1.496969 0.171915 1.997870 -0.000001 20 H 1.040913 4.482716 0.120409 0.132179 0.950378 0.73006059E+01 0.71775485E+02 1.738590 1.686952 -1.531640 2.154544 0.990041 4.043121 12.263482 0.426197 1.461767 -0.669270 0.002146 -0.024352 0.014457 0.028401 -0.005613 -0.002968 -0.004277 -0.012493 -0.027044 -0.011726 -0.001584 0.013310 1.773196 1.572669 -0.089098 0.022246 2.063865 -0.386465 1.683052 -0.000001 21 H 1.899907 7.996776 2.176939 0.175440 0.912185 0.66359046E+01 0.63513542E+02 1.684765 1.603666 -1.178371 2.334849 0.997639 3.639662 10.787748 0.440332 1.453313 -0.672229 0.009795 -0.021647 -0.006641 0.024671 0.002134 0.000771 -0.003317 0.004214 -0.051617 -0.017701 0.006087 0.011614 1.735813 1.456014 -0.258331 -0.174173 1.969795 0.421477 1.781630 -0.000000 22 H 0.995138 8.419182 3.382396 0.162664 0.948912 0.72284247E+01 0.70843975E+02 1.745640 1.685818 -1.437862 2.222090 0.991483 3.791179 11.457253 0.423875 1.474378 -0.668263 -0.018456 -0.010116 0.019267 0.028534 0.008396 -0.002861 -0.002508 0.008995 0.009833 -0.011198 0.001215 0.009983 1.783133 1.469562 0.122573 -0.227806 1.687342 -0.234250 2.192496 -0.000000 23 H 6.799849 7.616505 1.395649 0.317603 0.592903 0.38437041E+01 0.32623826E+02 1.355200 1.294925 -1.315589 2.368629 0.997787 2.905306 8.554281 0.441114 1.635953 -0.642034 -0.007348 0.016496 -0.019738 0.026753 0.001015 0.009835 0.006737 -0.022629 0.002835 -0.017342 0.001868 0.015474 1.379307 1.176480 -0.076902 0.080693 1.563869 -0.312219 1.397573 0.000000 24 H 7.577162 6.920441 2.572373 0.306770 0.668408 0.45768236E+01 0.40472405E+02 1.452998 1.401645 -1.461476 2.292130 0.995499 3.026761 9.018596 0.430297 1.609694 -0.646336 0.021689 -0.007205 0.019635 0.030131 -0.004835 0.015517 0.008233 -0.013421 -0.010692 -0.022516 0.008761 0.013756 1.473831 1.556147 -0.001526 0.363940 1.266961 0.011858 1.598385 -0.000000 25 H 1.704387 2.847589 6.062863 0.106677 1.306441 0.10755003E+02 0.11533111E+03 2.063247 1.976764 -1.628814 2.083254 0.989854 4.363090 13.377047 0.419218 1.362481 -0.687990 0.006264 0.021485 -0.004320 0.022793 -0.006517 -0.008080 -0.004488 0.004714 -0.049114 -0.020076 0.004363 0.015712 2.103758 1.757077 0.237563 -0.327970 2.402653 -0.426040 2.151544 -0.000000 26 H 2.510831 13.339250 7.313474 0.130222 1.134453 0.90502646E+01 0.92506509E+02 1.874275 1.815109 -1.176428 2.325463 0.993266 3.749646 11.049049 0.438955 1.365134 -0.690969 0.012777 -0.006629 0.025645 0.029408 -0.004655 0.003627 -0.000601 0.015412 0.011780 -0.010977 0.001519 0.009459 1.903572 1.644862 -0.166072 0.315235 1.705685 -0.218156 2.360170 -0.000001 27 H 8.030058 10.445158 8.321899 0.355411 0.548502 0.34818219E+01 0.28221789E+02 1.203577 1.174060 -1.132499 2.500546 0.999782 2.297122 6.164366 0.509006 1.484585 -0.672002 -0.026065 -0.017864 -0.019788 0.037284 -0.003120 0.008162 0.027686 0.034493 -0.042487 -0.040930 0.014611 0.026319 1.200369 1.252247 0.110166 0.128586 1.174957 0.166859 1.173902 -0.000000 28 H 8.296958 11.518670 9.319378 0.314478 0.631062 0.40018950E+01 0.34081675E+02 1.361291 1.281186 -1.580913 2.222228 0.995824 2.985553 8.614906 0.467586 1.538118 -0.656390 -0.013483 0.016098 0.013059 0.024727 -0.010933 0.010595 0.021727 0.034128 -0.033692 -0.036953 0.010385 0.026568 1.396862 1.303931 -0.212739 -0.222008 1.474919 0.328207 1.411735 0.000000 29 H 2.854431 13.866798 9.843430 0.164790 1.073007 0.84153116E+01 0.84779582E+02 1.831674 1.771034 -1.301345 2.284645 0.994509 3.643727 10.789154 0.434981 1.397702 -0.684370 0.013082 0.009490 -0.022435 0.027651 0.005850 -0.002823 0.001139 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0.013987 -0.021467 -0.007139 0.028606 10.026613 7.390258 0.277481 -0.767129 12.329432 5.577174 10.360148 0.000002 41 C 1.178067 6.782705 11.945113 0.724361 19.001918 0.23485184E+03 0.48615634E+04 6.945371 5.715837 -0.614504 1.868581 0.998545 22.415631 65.977192 0.567188 0.521671 -0.979412 0.009610 -0.015405 0.022441 0.028866 -0.000506 -0.021857 0.059497 -0.078141 0.056460 -0.060181 -0.025532 0.085712 7.524000 7.162490 0.462207 1.448871 7.857482 -2.677483 7.552029 0.000002 42 C 9.786115 7.614035 11.013312 -0.377860 32.658865 0.54227006E+03 0.13547334E+05 9.025995 7.791993 -0.605005 1.793004 0.995815 32.450467 97.913610 0.583922 0.419868 -1.056175 -0.060459 -0.037620 -0.024285 0.075235 0.045466 0.002654 0.017099 0.049041 -0.108783 -0.048862 -0.022081 0.070942 9.868061 6.970810 -0.691028 1.619528 10.799980 -0.102355 11.833392 0.000000 43 C 9.396958 2.765436 7.112337 -0.250169 30.360523 0.44260882E+03 0.10602718E+05 8.763219 7.095684 -0.588212 1.797944 0.996104 31.414157 95.513577 0.599390 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0.36925270E+03 0.84259986E+04 8.974188 6.804629 -0.290589 1.938447 0.998115 26.079474 76.565471 0.570810 0.470237 -1.021063 -0.003058 -0.021574 -0.034550 0.040847 -0.012960 0.001195 0.029460 -0.027360 0.041702 -0.030960 -0.010023 0.040983 10.752624 7.026040 -0.458971 -1.219122 13.814132 7.132788 11.417699 0.000002 47 C 0.739697 6.687758 5.679744 0.238291 30.111353 0.35286589E+03 0.79500580E+04 9.056548 6.634433 -0.162796 1.989636 0.998461 25.372810 73.679422 0.581187 0.467767 -1.023842 0.018977 0.020954 0.029017 0.040511 -0.000786 0.004357 0.018268 -0.046588 0.030431 -0.029055 -0.003911 0.032966 11.294456 7.371223 1.692171 1.255096 14.932487 7.692236 11.579660 0.000001 48 C 1.432592 7.723205 6.492504 -0.248572 31.042739 0.42807724E+03 0.10161832E+05 8.871314 6.945360 -0.536537 1.820093 0.995753 30.931969 93.394051 0.610601 0.422570 -1.046054 -0.094318 0.037669 0.033372 0.106904 -0.034734 -0.014701 0.037837 0.001614 -0.066319 -0.048162 -0.014411 0.062573 10.784050 6.134378 0.548691 -0.029257 14.320089 4.794290 11.897683 0.000001 49 C 7.015156 13.202302 11.218555 -0.376571 31.932965 0.53349314E+03 0.13291981E+05 8.862692 7.716889 -0.557660 1.795202 0.996942 32.991452 99.856478 0.587298 0.418588 -1.055536 -0.003829 -0.058231 0.031127 0.066139 -0.022046 0.006395 -0.045869 -0.059892 -0.017605 -0.041190 -0.027166 0.068355 9.568801 11.274284 2.742604 -0.320258 9.093955 0.348946 8.338166 0.000002 50 C 7.716060 14.099032 12.207824 0.669015 20.468264 0.25285495E+03 0.53060683E+04 7.142082 5.819194 -0.462410 1.901931 0.999222 22.949747 66.945423 0.581192 0.502210 -0.993558 0.004885 0.006832 -0.004851 0.009699 -0.030431 -0.053030 -0.012168 0.111268 -0.059776 -0.071167 -0.023414 0.094581 7.724304 6.770627 1.887201 2.313029 8.778007 -0.310802 7.624279 0.000003 51 C 5.314401 11.538866 12.484217 0.156524 32.906471 0.42812328E+03 0.10135394E+05 9.505499 7.282948 -0.331514 1.894623 0.998371 28.175758 84.199964 0.556875 0.464597 -1.024353 0.012732 -0.013186 0.004000 0.018761 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1.939827 0.998457 21.544059 62.784749 0.568493 0.527826 -0.977420 0.000021 0.028408 0.019773 0.034612 -0.022448 0.023208 -0.063432 -0.038243 0.078490 -0.048603 -0.040301 0.088904 7.300862 7.347641 0.910564 -0.338604 7.863734 2.864158 6.691210 0.000002 55 C 2.028699 10.752187 4.362087 0.119600 30.035564 0.43436577E+03 0.10289343E+05 8.867943 7.293692 -0.172283 1.951464 0.997593 27.906985 82.602955 0.562994 0.459273 -1.030416 -0.001300 -0.002614 -0.004324 0.005217 0.016742 0.013177 0.012095 -0.013931 0.013987 -0.021467 -0.007139 0.028606 10.026613 7.390258 0.277481 -0.767129 12.329433 5.577174 10.360148 0.000002 56 C 0.704656 9.590207 1.737720 0.724361 19.001918 0.23485183E+03 0.48615633E+04 6.945372 5.715837 -0.614504 1.868581 0.998545 22.415631 65.977193 0.567188 0.521671 -0.979412 -0.009610 0.015406 -0.022441 0.028866 -0.000506 -0.021857 0.059497 -0.078141 0.056460 -0.060181 -0.025532 0.085712 7.524001 7.162490 0.462207 1.448871 7.857482 -2.677483 7.552030 0.000002 57 C 1.557508 8.758877 2.669521 -0.377859 32.658865 0.54227006E+03 0.13547334E+05 9.025995 7.791993 -0.605005 1.793004 0.995815 32.450466 97.913607 0.583922 0.419868 -1.056175 0.060459 0.037620 0.024285 0.075235 0.045466 0.002654 0.017099 0.049041 -0.108783 -0.048862 -0.022081 0.070942 9.868060 6.970809 -0.691028 1.619528 10.799980 -0.102355 11.833392 0.000001 58 C 1.946665 13.607476 6.570496 -0.250169 30.360527 0.44260891E+03 0.10602721E+05 8.763220 7.095685 -0.588212 1.797944 0.996104 31.414159 95.513584 0.599390 0.426579 -1.042812 -0.101502 0.008851 0.027169 0.105448 -0.030619 -0.022305 0.023061 0.035865 -0.118051 -0.050614 -0.013789 0.064402 10.206536 6.631488 -1.459094 -1.512812 12.271928 3.937454 11.716194 0.000002 59 C 1.450057 11.349552 9.367267 0.109122 30.253435 0.42846729E+03 0.10083251E+05 8.749465 7.133706 -0.065298 1.978183 0.998829 27.787792 81.143636 0.584358 0.445394 -1.041619 0.003279 0.004216 -0.001480 0.005542 0.022848 0.010248 0.006348 -0.008315 0.002899 -0.024348 -0.003341 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0.062587 -0.035763 -0.005311 -0.040696 0.120031 0.160883 -0.106977 0.041696 0.065281 9.489908 8.856223 0.263796 2.994650 8.709692 -2.542771 10.903811 0.000001 104 O 7.835707 15.321557 11.865753 -0.681287 36.906329 0.63398012E+03 0.15866369E+05 8.653243 7.723772 0.330944 2.115045 0.998448 29.949917 80.071589 0.693569 0.352870 -1.145016 -0.013787 -0.047098 -0.069690 0.085235 -0.000876 -0.038952 -0.014294 0.005354 -0.156510 -0.069854 0.024386 0.045469 9.084907 7.427938 1.775326 0.103721 12.817636 -1.765440 7.009147 -0.000001 105 O 3.334507 15.285763 11.982057 -0.629142 33.196580 0.54663516E+03 0.13184939E+05 8.121249 7.197061 0.377251 2.175385 0.994605 27.927347 73.340000 0.714630 0.355340 -1.142829 -0.029208 -0.031873 -0.046028 0.063148 0.029914 0.041044 -0.038456 -0.020524 -0.011649 -0.074206 0.030394 0.043812 8.694600 8.859333 2.947688 1.745340 10.242643 2.604546 6.981825 -0.000003 106 O 1.221338 10.495804 1.027581 -0.713069 48.334898 0.85201075E+03 0.23093602E+05 10.680318 9.197863 -0.319881 1.898449 0.995344 31.771919 90.112654 0.606875 0.372357 -1.123112 -0.015119 -0.043274 0.036808 0.058788 -0.003143 -0.049073 0.032333 -0.122795 0.080808 -0.095287 0.016539 0.078749 11.633663 7.815857 2.606272 -1.066597 15.296380 -4.512749 11.788753 0.000002 107 O 8.945290 9.332391 1.666569 -0.572102 29.827055 0.49898786E+03 0.11761618E+05 7.519135 6.879247 0.449394 2.221594 0.992250 26.891350 69.757394 0.730644 0.355650 -1.142846 0.001563 -0.055301 0.036880 0.066489 0.006008 -0.010715 0.061756 0.073872 -0.082987 -0.088199 0.035814 0.052385 7.767563 10.090695 1.951865 1.550923 7.099932 -0.110282 6.112062 0.000000 108 O 10.666799 14.611419 12.236558 -0.604533 38.141218 0.68778185E+03 0.17599531E+05 9.028986 8.224446 -0.202065 1.990364 0.991590 28.582422 77.738236 0.649026 0.368803 -1.130348 0.021854 -0.025162 -0.030747 0.045344 -0.009487 -0.002727 -0.060293 0.044661 0.010935 -0.073019 0.020938 0.052081 9.391665 11.291531 -0.800135 -2.637267 8.188761 1.955159 8.694703 0.000001 109 O 3.152958 2.687431 0.399539 -0.602551 37.493584 0.61779261E+03 0.15386841E+05 8.934914 7.765341 0.188717 2.108037 0.992594 28.477883 76.361103 0.671877 0.366024 -1.132726 0.005313 0.061125 0.012355 0.062587 -0.035763 -0.005311 -0.040696 0.120031 0.160883 -0.106977 0.041696 0.065281 9.489909 8.856223 0.263796 2.994650 8.709692 -2.542771 10.903811 0.000001 110 O 3.507916 1.051355 1.817080 -0.681287 36.906331 0.63398016E+03 0.15866370E+05 8.653243 7.723773 0.330944 2.115045 0.998448 29.949918 80.071592 0.693569 0.352870 -1.145016 0.013787 0.047098 0.069690 0.085235 -0.000876 -0.038952 -0.014294 0.005354 -0.156510 -0.069854 0.024386 0.045468 9.084907 7.427938 1.775326 0.103721 12.817637 -1.765440 7.009147 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000012 The total net atomic charge of the unit cell is 0.000004 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 16985 The rms potential error without charges in kcal/mol is= 8.57056 The rms potential error with partial charges in kcal/mol is= 2.20271 The RRMSE value at monopole order= 0.25701 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.19013 The RRMSE value at monopole order with cloud penetration is= 0.25554 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.85250 The RRMSE value at dipole order= 0.21615 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.83665 The RRMSE value at dipole order with cloud penetration= 0.21430 ****************************************************** 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.