119 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.059700 0.000000 0.000000 }, { 0.643598 10.763175 0.000000 }, { 2.665845 2.431109 13.243444 }] Ho 5.927977 11.859706 10.537279 1.983559 Ho 7.441166 1.334578 2.706165 1.983551 Co 0.321799 5.381588 0.000000 0.850313 H 5.370289 5.978627 11.501931 0.125480 H 5.236106 4.918418 7.620278 0.137706 H 5.478913 8.799500 8.628104 0.144958 H 4.498990 5.433353 3.178427 0.129712 H 4.273759 6.324570 1.091260 0.091600 H 4.627401 9.915968 2.450037 0.089132 H 4.909206 9.175508 4.602097 0.126087 H 10.954336 11.734227 10.390806 0.131022 H 8.955717 10.520485 7.121000 0.148050 H 2.909517 10.384248 7.193839 0.137206 H 1.375565 6.037156 4.908020 0.138923 H 1.002710 4.921395 2.940045 0.092651 H 1.015648 8.259919 0.933663 0.100286 H 1.280303 9.480185 2.855287 0.134120 H 5.523082 8.119839 6.362150 0.310803 H 10.427207 10.047142 5.064293 0.307164 H 7.998854 7.215657 1.741513 0.125479 H 8.133037 8.275866 5.623166 0.137706 H 7.890230 4.394784 4.615340 0.144958 H 8.870153 7.760931 10.065017 0.129712 H 9.095384 6.869714 12.152184 0.091600 H 8.741742 3.278316 10.793407 0.089132 H 8.459937 4.018776 8.641347 0.126086 H 2.414807 1.460057 2.852638 0.131021 H 4.413426 2.673799 6.122444 0.148049 H 10.459626 2.810036 6.049605 0.137203 H 11.993578 7.157128 8.335424 0.138922 H 12.366433 8.272889 10.303399 0.092650 H 12.353495 4.934365 12.309781 0.100285 H 12.088840 3.714099 10.388157 0.134118 H 7.846061 5.074445 6.881294 0.310802 H 2.941936 3.147142 8.179151 0.307163 C 5.422129 7.561092 10.225263 -0.025292 C 5.372623 6.217417 10.604026 -0.149616 C 5.326587 5.240032 9.606794 0.001921 C 5.280658 5.583236 8.269206 -0.223100 C 5.300058 6.923925 7.891768 0.281682 C 5.411214 7.905337 8.875756 -0.199940 C 5.266766 3.791293 9.964367 0.577393 C 5.370863 8.622606 11.282090 0.661963 C 4.782306 6.567432 5.515894 0.494066 C 4.735369 7.209330 4.163739 0.000243 C 4.535667 6.354570 3.060560 -0.162498 C 4.397011 6.900265 1.811703 0.077421 C 4.609392 8.999648 2.606310 0.093790 C 4.774679 8.566657 3.912113 -0.182586 C 3.430013 11.346324 9.520712 0.571250 C 12.152340 11.112173 8.878405 -0.017497 C 10.951185 11.397397 9.523361 -0.141406 C 9.768290 11.181161 8.873107 -0.001533 C 9.760624 10.645709 7.568628 -0.162756 C 10.943830 10.312400 6.960754 0.264968 C 2.102718 10.574571 7.614980 -0.194728 C 8.435253 11.460690 9.492901 0.586647 C 1.607013 8.591945 5.421866 0.489665 C 1.340261 7.904350 4.109441 0.039355 C 1.275148 6.512568 4.114738 -0.124229 C 1.059743 5.850082 2.921504 0.089501 C 1.053405 7.813153 1.748135 0.099252 C 1.232574 8.551325 2.896341 -0.150603 C 7.947014 5.633192 3.018181 -0.025290 C 7.996520 6.976867 2.639418 -0.149605 C 8.042556 7.954252 3.636650 0.001920 C 8.088485 7.611048 4.974238 -0.223104 C 8.069085 6.270359 5.351676 0.281684 C 7.957929 5.288947 4.367688 -0.199944 C 8.102377 9.402991 3.279077 0.577392 C 7.998280 4.571678 1.961354 0.661963 C 8.586837 6.626852 7.727550 0.494061 C 8.633774 5.984954 9.079705 0.000244 C 8.833476 6.839714 10.182884 -0.162500 C 8.972132 6.294019 11.431741 0.077425 C 8.759751 4.194636 10.637134 0.093793 C 8.594464 4.627627 9.331331 -0.182587 C 9.939130 1.847960 3.722732 0.571258 C 1.216803 2.082111 4.365039 -0.017488 C 2.417958 1.796887 3.720083 -0.141411 C 3.600853 2.013123 4.370337 -0.001538 C 3.608519 2.548575 5.674816 -0.162760 C 2.425313 2.881884 6.282690 0.264968 C 1.206725 2.619713 5.628464 -0.194708 C 4.933890 1.733594 3.750543 0.586635 C 11.762130 4.602339 7.821578 0.489666 C 12.028882 5.289934 9.134003 0.039361 C 12.093995 6.681716 9.128706 -0.124225 C 12.309400 7.344202 10.321940 0.089505 C 12.315738 5.381131 11.495309 0.099249 C 12.136569 4.642959 10.347103 -0.150600 N 5.243654 7.327506 6.548883 -0.419178 N 4.428589 8.208117 1.571997 -0.269059 N 10.918336 9.709940 5.684086 -0.425564 N 0.929575 6.461437 1.754756 -0.261688 N 8.125489 5.866778 6.694561 -0.419175 N 8.940554 4.986167 11.671447 -0.269060 N 2.450807 3.484344 7.559358 -0.425564 N 12.439568 6.732847 11.488688 -0.261688 O 4.804375 8.381604 12.361431 -0.554316 O 5.940565 9.731927 10.998680 -0.683998 O 4.867380 2.943075 9.131355 -0.623546 O 5.623648 3.388187 11.104628 -0.650108 O 4.470679 5.401161 5.629788 -0.452756 O 4.462861 11.135920 8.861188 -0.591381 O 3.512072 11.742787 10.736460 -0.689700 O 8.340846 11.694248 10.741757 -0.657274 O 7.397946 11.475617 8.800269 -0.609012 O 2.443472 8.149099 6.187337 -0.459377 O 8.564768 4.812680 0.882013 -0.554315 O 7.428578 3.462357 2.244764 -0.683997 O 8.501763 10.251209 4.112089 -0.623546 O 7.745495 9.806097 2.138816 -0.650108 O 8.898464 7.793123 7.613656 -0.452752 O 8.906282 2.058364 4.382256 -0.591388 O 9.857071 1.451497 2.506984 -0.689709 O 5.028297 1.500036 2.501687 -0.657265 O 5.971197 1.718667 4.443175 -0.609000 O 10.925671 5.045185 7.056107 -0.459382 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 Ho 5.927977 11.859706 10.537279 1.983559 116.799984 0.25319390E+04 0.82356738E+05 16.118801 13.723629 2.165198 2.443980 0.999581 71.878179 166.484740 0.675063 0.278943 -1.320799 0.017380 -0.026009 0.014144 0.034331 -0.020490 -0.004564 0.011740 -0.030669 0.346910 -0.083418 -0.033282 0.116700 18.779662 19.703064 1.710061 -0.268806 26.078078 -3.474714 10.557844 -0.000468 2 Ho 7.441166 1.334578 2.706165 1.983551 116.802090 0.25319937E+04 0.82358992E+05 16.119026 13.723805 2.165151 2.443964 0.999581 71.878497 166.486164 0.675056 0.278944 -1.320797 -0.017383 0.026010 -0.014143 0.034332 -0.020489 -0.004563 0.011740 -0.030670 0.346909 -0.083417 -0.033282 0.116699 18.779938 19.703368 1.710089 -0.268817 26.078465 -3.474775 10.557980 -0.000469 3 Co 0.321799 5.381588 0.000000 0.850313 126.819946 0.22977517E+04 0.75652567E+05 18.936960 14.413169 1.201252 2.212570 0.998809 47.246094 124.002583 0.548704 0.339037 -1.212947 0.000000 0.000001 0.000000 0.000001 -0.047769 0.024974 -0.150518 0.174450 -0.545104 -0.265797 0.062580 0.203218 23.880934 18.992089 3.934560 -3.953237 14.734798 8.594326 37.915915 -2.786182 4 H 5.370289 5.978627 11.501931 0.125480 1.129363 0.89936625E+01 0.91661876E+02 1.848855 1.802844 -1.280352 2.284329 0.993990 3.698785 10.836207 0.443448 1.355224 -0.693150 0.006211 -0.014057 0.040356 0.043183 0.003644 0.005430 -0.006048 -0.010062 0.050420 -0.016170 -0.002887 0.019058 1.850699 1.556807 -0.022174 -0.011004 1.657268 -0.101423 2.338023 0.000296 5 H 5.236106 4.918418 7.620278 0.137706 0.930939 0.71078232E+01 0.68787682E+02 1.658327 1.626254 -1.283018 2.276918 0.995687 3.686832 10.771266 0.453587 1.395313 -0.683267 -0.000985 -0.030478 -0.024226 0.038946 -0.004573 -0.005733 0.008545 -0.018959 -0.006382 -0.011822 -0.004824 0.016646 1.654388 1.428921 0.071069 0.056768 1.722174 0.219461 1.812070 0.000006 6 H 5.478913 8.799500 8.628104 0.144958 0.884397 0.64476903E+01 0.60846205E+02 1.604510 1.551110 -1.142581 2.357449 0.996712 3.490818 10.043545 0.463836 1.399305 -0.683348 0.005900 0.034599 -0.012082 0.037119 0.003640 -0.001593 -0.008756 -0.010668 0.024769 -0.010673 -0.003970 0.014643 1.614807 1.348573 0.004130 -0.009010 2.061201 -0.086455 1.434646 -0.000002 7 H 4.498990 5.433353 3.178427 0.129712 0.924549 0.69655067E+01 0.66405798E+02 1.596663 1.569943 -0.909152 2.456102 0.999007 3.415104 9.585839 0.484180 1.326925 -0.698830 -0.000164 -0.040100 0.000230 0.040101 -0.000346 0.004027 0.007065 -0.028004 -0.011021 -0.014097 -0.004060 0.018156 1.578229 1.356589 0.003952 0.002763 1.971606 -0.096502 1.406491 0.000005 8 H 4.273759 6.324570 1.091260 0.091600 1.048771 0.72964776E+01 0.69642801E+02 1.676518 1.556552 -0.748501 2.519128 0.999652 3.350519 9.094830 0.515345 1.245217 -0.717468 -0.005267 -0.027144 -0.035212 0.044771 0.001989 0.000948 0.003845 -0.027972 0.025739 -0.018434 0.005267 0.013167 1.736321 1.382380 0.070427 0.165109 1.621075 0.518759 2.205508 0.000035 9 H 4.627401 9.915968 2.450037 0.089132 1.109042 0.78517392E+01 0.77293680E+02 1.816135 1.671512 -1.008625 2.393558 0.996963 3.691648 10.602764 0.466277 1.334395 -0.696371 0.004140 0.043181 -0.013020 0.045291 -0.003718 0.002600 -0.006145 -0.020400 0.023146 -0.014822 0.000911 0.013911 1.874220 1.450340 0.050814 -0.001132 2.700334 -0.165904 1.471987 -0.000003 10 H 4.909206 9.175508 4.602097 0.126087 0.895547 0.66280509E+01 0.62278079E+02 1.554585 1.525729 -0.778205 2.522866 0.999412 3.308460 9.156310 0.494944 1.317044 -0.701609 0.006844 0.026268 0.026734 0.038099 0.003303 0.004990 0.006518 -0.018563 0.027543 -0.015111 0.000045 0.015065 1.546016 1.340346 0.030254 0.054001 1.635021 0.232292 1.662682 -0.000000 11 H 10.954336 11.734227 10.390806 0.131022 1.092611 0.82380458E+01 0.81420227E+02 1.746609 1.675846 -1.196719 2.324686 0.995732 3.481423 9.759741 0.484756 1.278424 -0.709541 -0.000912 0.012361 0.038237 0.040196 -0.000401 0.000001 0.009073 0.002462 0.034027 -0.010668 -0.004419 0.015087 1.752062 1.593126 -0.019539 -0.006237 1.612697 0.291212 2.050362 0.000007 12 H 8.955717 10.520485 7.121000 0.148050 0.915798 0.66391534E+01 0.63082868E+02 1.643832 1.576132 -1.148304 2.365863 0.996243 3.449766 9.943874 0.459413 1.403149 -0.683206 -0.034297 -0.004778 -0.020229 0.040104 0.002797 0.008758 0.003091 0.014138 0.008653 -0.009332 -0.004552 0.013885 1.662796 1.996686 0.086115 0.214598 1.447052 0.112554 1.544650 0.000002 13 H 2.909517 10.384248 7.193839 0.137206 0.949466 0.72270306E+01 0.70172437E+02 1.679160 1.639489 -1.319312 2.270876 0.995009 3.639072 10.619432 0.452284 1.394724 -0.683927 0.034474 -0.007589 -0.016866 0.039122 -0.005290 -0.009220 0.002281 0.020959 0.018394 -0.014805 -0.002179 0.016985 1.682836 1.959785 -0.097537 -0.202959 1.528884 0.130243 1.559839 0.000003 14 H 1.375565 6.037156 4.908020 0.138923 0.853855 0.62484270E+01 0.58955225E+02 1.605148 1.556204 -1.307154 2.273643 0.994392 3.704361 10.927321 0.446643 1.453429 -0.671724 0.004475 -0.018725 0.030164 0.035784 -0.003074 0.000904 0.000439 -0.014240 0.010072 -0.009508 0.003408 0.006100 1.610698 1.328623 -0.036104 0.096212 1.553234 -0.351258 1.950237 -0.000138 15 H 1.002710 4.921395 2.940045 0.092651 1.020105 0.75554967E+01 0.73649655E+02 1.715986 1.640626 -0.987544 2.409395 0.996989 3.625413 10.354085 0.470339 1.335941 -0.696321 0.000056 -0.046362 0.006819 0.046861 0.002839 0.000728 -0.001107 -0.022600 0.007875 -0.013011 0.002542 0.010469 1.725464 1.395952 0.076410 0.028849 2.348094 -0.022976 1.432346 -0.000081 16 H 1.015648 8.259919 0.933663 0.100286 1.098271 0.79646225E+01 0.78242557E+02 1.776142 1.665254 -0.846501 2.481846 0.998798 3.487982 9.824709 0.477531 1.305651 -0.704133 0.000205 0.031424 -0.039455 0.050440 0.000423 0.004105 -0.009172 -0.034114 0.017581 -0.020727 0.000585 0.020143 1.824018 1.404719 -0.011966 0.025492 1.601314 -0.345064 2.466021 -0.000038 17 H 1.280303 9.480185 2.855287 0.134120 0.916204 0.66495242E+01 0.63077311E+02 1.629240 1.565328 -1.027045 2.409739 0.997134 3.473704 9.938205 0.467274 1.381820 -0.687227 0.002894 0.038106 -0.004058 0.038431 0.004930 0.000568 -0.001857 -0.022402 0.020962 -0.015771 0.005981 0.009789 1.643863 1.342175 0.028589 -0.007989 2.198034 0.040474 1.391380 -0.000165 18 H 5.523082 8.119839 6.362150 0.310803 0.518000 0.33395382E+01 0.26843092E+02 1.156619 1.145461 -1.065329 2.497873 0.999885 2.478893 6.669296 0.517195 1.473349 -0.671889 0.012835 0.035753 -0.002652 0.038079 0.014121 0.003887 -0.000033 -0.027022 0.003618 -0.020734 0.001666 0.019068 1.155626 1.078379 0.084168 -0.020175 1.239284 -0.106669 1.149216 -0.000002 19 H 10.427207 10.047142 5.064293 0.307164 0.496196 0.31290518E+01 0.25291491E+02 1.208500 1.174171 -1.247948 2.388798 0.998884 2.888210 8.368313 0.458631 1.652272 -0.638807 -0.016492 0.016048 -0.016790 0.028486 -0.012603 -0.000564 0.003725 -0.015592 0.026675 -0.019328 0.006069 0.013259 1.218288 1.207117 -0.100323 0.198072 1.154894 -0.080935 1.292853 -0.000011 20 H 7.998854 7.215657 1.741513 0.125479 1.129369 0.89937121E+01 0.91662458E+02 1.848857 1.802845 -1.280351 2.284328 0.993990 3.698790 10.836207 0.443450 1.355218 -0.693152 -0.006211 0.014057 -0.040356 0.043183 0.003644 0.005430 -0.006048 -0.010062 0.050420 -0.016170 -0.002887 0.019058 1.850701 1.556807 -0.022174 -0.011004 1.657268 -0.101424 2.338027 0.000296 21 H 8.133037 8.275866 5.623166 0.137706 0.930940 0.71078315E+01 0.68787776E+02 1.658327 1.626255 -1.283019 2.276917 0.995687 3.686833 10.771267 0.453587 1.395312 -0.683267 0.000985 0.030478 0.024226 0.038946 -0.004573 -0.005733 0.008545 -0.018959 -0.006382 -0.011822 -0.004824 0.016646 1.654388 1.428921 0.071069 0.056768 1.722174 0.219461 1.812070 0.000006 22 H 7.890230 4.394784 4.615340 0.144958 0.884397 0.64476868E+01 0.60846169E+02 1.604510 1.551110 -1.142582 2.357449 0.996712 3.490818 10.043548 0.463836 1.399306 -0.683348 -0.005900 -0.034599 0.012082 0.037119 0.003640 -0.001593 -0.008756 -0.010668 0.024768 -0.010673 -0.003970 0.014643 1.614807 1.348573 0.004130 -0.009010 2.061201 -0.086455 1.434647 -0.000002 23 H 8.870153 7.760931 10.065017 0.129712 0.924552 0.69655332E+01 0.66406118E+02 1.596666 1.569946 -0.909158 2.456099 0.999007 3.415111 9.585866 0.484179 1.326925 -0.698830 0.000164 0.040100 -0.000230 0.040101 -0.000346 0.004027 0.007065 -0.028004 -0.011021 -0.014097 -0.004060 0.018156 1.578232 1.356592 0.003952 0.002763 1.971610 -0.096502 1.406493 0.000005 24 H 9.095384 6.869714 12.152184 0.091600 1.048774 0.72965010E+01 0.69643089E+02 1.676522 1.556555 -0.748503 2.519127 0.999652 3.350524 9.094851 0.515344 1.245218 -0.717467 0.005268 0.027144 0.035212 0.044771 0.001989 0.000948 0.003845 -0.027972 0.025739 -0.018434 0.005267 0.013167 1.736325 1.382383 0.070427 0.165109 1.621078 0.518761 2.205514 0.000035 25 H 8.741742 3.278316 10.793407 0.089132 1.109040 0.78517234E+01 0.77293475E+02 1.816132 1.671510 -1.008621 2.393560 0.996963 3.691643 10.602742 0.466277 1.334394 -0.696371 -0.004139 -0.043181 0.013020 0.045291 -0.003718 0.002600 -0.006145 -0.020400 0.023146 -0.014822 0.000911 0.013911 1.874217 1.450338 0.050814 -0.001132 2.700329 -0.165904 1.471985 -0.000003 26 H 8.459937 4.018776 8.641347 0.126086 0.895548 0.66280588E+01 0.62278173E+02 1.554586 1.525730 -0.778204 2.522865 0.999412 3.308462 9.156317 0.494944 1.317044 -0.701609 -0.006844 -0.026268 -0.026733 0.038099 0.003303 0.004990 0.006518 -0.018563 0.027543 -0.015111 0.000045 0.015065 1.546018 1.340347 0.030254 0.054001 1.635022 0.232293 1.662683 -0.000000 27 H 2.414807 1.460057 2.852638 0.131021 1.092617 0.82381018E+01 0.81420921E+02 1.746615 1.675851 -1.196723 2.324683 0.995731 3.481437 9.759789 0.484755 1.278424 -0.709541 0.000912 -0.012361 -0.038237 0.040196 -0.000401 0.000001 0.009073 0.002462 0.034027 -0.010668 -0.004419 0.015087 1.752067 1.593132 -0.019539 -0.006237 1.612702 0.291213 2.050368 0.000007 28 H 4.413426 2.673799 6.122444 0.148049 0.915804 0.66392082E+01 0.63083524E+02 1.643839 1.576138 -1.148314 2.365857 0.996243 3.449782 9.943933 0.459413 1.403148 -0.683206 0.034297 0.004778 0.020229 0.040104 0.002797 0.008758 0.003091 0.014138 0.008654 -0.009332 -0.004552 0.013885 1.662803 1.996694 0.086115 0.214598 1.447058 0.112555 1.544657 0.000002 29 H 10.459626 2.810036 6.049605 0.137203 0.949473 0.72270945E+01 0.70173189E+02 1.679166 1.639494 -1.319308 2.270876 0.995009 3.639084 10.619465 0.452284 1.394720 -0.683927 -0.034474 0.007589 0.016865 0.039121 -0.005290 -0.009220 0.002281 0.020959 0.018393 -0.014805 -0.002179 0.016984 1.682842 1.959795 -0.097539 -0.202961 1.528888 0.130244 1.559843 0.000003 30 H 11.993578 7.157128 8.335424 0.138922 0.853862 0.62484838E+01 0.58955890E+02 1.605154 1.556210 -1.307156 2.273640 0.994392 3.704378 10.927380 0.446643 1.453427 -0.671724 -0.004475 0.018724 -0.030164 0.035784 -0.003074 0.000904 0.000439 -0.014240 0.010072 -0.009508 0.003408 0.006100 1.610705 1.328628 -0.036104 0.096213 1.553241 -0.351261 1.950245 -0.000137 31 H 12.366433 8.272889 10.303399 0.092650 1.020110 0.75555421E+01 0.73650202E+02 1.715990 1.640630 -0.987543 2.409394 0.996989 3.625423 10.354118 0.470339 1.335940 -0.696321 -0.000056 0.046362 -0.006819 0.046860 0.002839 0.000728 -0.001107 -0.022601 0.007876 -0.013011 0.002542 0.010469 1.725469 1.395956 0.076410 0.028849 2.348102 -0.022976 1.432349 -0.000081 32 H 12.353495 4.934365 12.309781 0.100285 1.098275 0.79646598E+01 0.78243005E+02 1.776145 1.665257 -0.846502 2.481844 0.998798 3.487992 9.824738 0.477531 1.305649 -0.704134 -0.000205 -0.031424 0.039455 0.050440 0.000423 0.004105 -0.009172 -0.034114 0.017581 -0.020728 0.000585 0.020143 1.824021 1.404721 -0.011966 0.025492 1.601316 -0.345064 2.466026 -0.000038 33 H 12.088840 3.714099 10.388157 0.134118 0.916211 0.66495893E+01 0.63078091E+02 1.629249 1.565336 -1.027052 2.409735 0.997133 3.473722 9.938273 0.467273 1.381821 -0.687227 -0.002895 -0.038106 0.004058 0.038431 0.004930 0.000568 -0.001857 -0.022402 0.020962 -0.015771 0.005981 0.009789 1.643872 1.342181 0.028590 -0.007989 2.198048 0.040474 1.391387 -0.000165 34 H 7.846061 5.074445 6.881294 0.310802 0.518003 0.33395559E+01 0.26843265E+02 1.156621 1.145463 -1.065327 2.497872 0.999885 2.478899 6.669313 0.517195 1.473347 -0.671889 -0.012835 -0.035753 0.002652 0.038079 0.014121 0.003887 -0.000033 -0.027022 0.003618 -0.020734 0.001666 0.019068 1.155629 1.078381 0.084168 -0.020175 1.239287 -0.106670 1.149218 -0.000002 35 H 2.941936 3.147142 8.179151 0.307163 0.496198 0.31290669E+01 0.25291644E+02 1.208503 1.174174 -1.247949 2.388797 0.998884 2.888218 8.368341 0.458630 1.652271 -0.638807 0.016492 -0.016048 0.016790 0.028486 -0.012603 -0.000564 0.003725 -0.015592 0.026675 -0.019328 0.006069 0.013259 1.218291 1.207119 -0.100323 0.198072 1.154897 -0.080935 1.292856 -0.000011 36 C 5.422129 7.561092 10.225263 -0.025292 34.866127 0.47444609E+03 0.11361755E+05 9.316343 7.287185 -0.131463 1.959571 0.999016 27.991764 80.318058 0.609374 0.419724 -1.065726 0.017916 -0.030444 -0.051068 0.062095 0.018615 -0.000258 -0.019261 -0.000406 -0.018211 -0.026469 -0.001592 0.028060 10.705315 5.359978 -0.115647 -0.536415 13.228724 3.164397 13.527244 -0.002148 37 C 5.372623 6.217417 10.604026 -0.149616 31.185859 0.49134486E+03 0.12040751E+05 8.891810 7.630389 -0.449787 1.821712 0.997877 31.573750 96.027152 0.562472 0.444363 -1.035722 0.017866 -0.005678 -0.016450 0.024941 -0.004932 0.019188 -0.024831 0.054019 0.031329 -0.043841 0.002456 0.041385 9.488165 5.606564 -0.074099 -0.176199 12.953394 1.854896 9.904539 -0.000935 38 C 5.326587 5.240032 9.606794 0.001921 33.703890 0.45396352E+03 0.10794101E+05 9.259840 7.267277 -0.289349 1.915818 0.998419 27.856534 80.669888 0.590455 0.436268 -1.051355 0.010265 0.041210 -0.013872 0.044677 -0.003402 0.017464 0.007967 0.003116 0.068302 -0.022092 -0.009083 0.031175 10.532055 5.504312 0.260124 0.072220 15.383408 -0.791819 10.708446 0.000647 39 C 5.280658 5.583236 8.269206 -0.223100 32.604322 0.52058731E+03 0.12905337E+05 9.075640 7.794384 -0.374450 1.840085 0.998104 32.018424 97.012937 0.564585 0.437624 -1.042727 -0.008028 -0.018686 0.017684 0.026951 -0.014165 0.003291 0.021369 0.044128 -0.021058 -0.037726 0.007709 0.030017 9.664636 5.699086 0.291442 0.101611 10.951127 -2.728787 12.343697 -0.001682 40 C 5.300058 6.923925 7.891768 0.281682 28.305488 0.35301407E+03 0.79178244E+04 8.398269 6.502567 -0.149162 1.986656 0.999188 24.845417 70.915731 0.607972 0.449168 -1.039035 -0.016570 0.020304 -0.076833 0.081180 0.016014 0.016752 -0.017358 -0.050916 0.142115 -0.058000 0.003573 0.054427 9.527602 4.935616 -0.046969 0.524009 8.806490 -0.642617 14.840699 -0.000393 41 C 5.411214 7.905337 8.875756 -0.199940 32.487485 0.48324155E+03 0.11710499E+05 8.965281 7.444589 -0.074037 1.953787 0.997677 30.434244 89.957630 0.587688 0.430079 -1.051577 0.010288 0.007489 0.029890 0.032486 -0.003835 0.001729 -0.038695 0.044256 -0.071298 -0.056301 0.021016 0.035285 9.722410 5.301096 0.120615 0.026170 9.941205 1.930360 13.924929 -0.000532 42 C 5.266766 3.791293 9.964367 0.577393 22.083235 0.26317680E+03 0.55433133E+04 7.345004 5.798965 -0.150296 1.997031 0.999435 23.215493 66.471370 0.606875 0.479165 -1.011619 0.011209 -0.042071 0.009544 0.044573 -0.017991 -0.036893 0.033424 0.161013 0.039864 -0.097528 0.000995 0.096533 8.306217 5.161123 0.589895 1.297533 12.897509 -1.324791 6.860021 0.000017 43 C 5.370863 8.622606 11.282090 0.661963 23.230143 0.23621494E+03 0.48530726E+04 7.653892 5.570732 -0.253878 1.991464 0.998890 21.908860 62.385572 0.605129 0.492661 -1.002487 0.027131 0.058429 0.062406 0.089691 -0.046657 0.069385 -0.043146 0.116679 -0.050726 -0.079598 -0.048057 0.127656 8.984656 5.986510 1.679732 -2.356463 10.019058 1.387050 10.948400 -0.003305 44 C 4.782306 6.567432 5.515894 0.494066 23.165690 0.28781511E+03 0.61691929E+04 7.503076 6.018073 -0.237014 1.971002 0.999022 23.358128 66.397947 0.605562 0.471881 -1.020478 -0.008208 -0.021593 0.065445 0.069402 -0.023535 -0.006865 0.018849 0.051803 0.008222 -0.041775 0.002888 0.038887 8.254031 5.348713 0.922942 1.402423 7.412501 -1.036489 12.000879 -0.000022 45 C 4.735369 7.209330 4.163739 0.000243 32.088286 0.47352826E+03 0.11366081E+05 8.955975 7.416429 -0.433110 1.862325 0.998074 28.233016 81.849708 0.585823 0.435587 -1.052934 -0.005248 0.011175 -0.049240 0.050765 0.007499 -0.003408 0.007240 0.006219 -0.034164 -0.016036 0.002158 0.013878 9.798448 5.632914 -0.078935 0.882812 9.607480 -2.262514 14.154950 -0.000021 46 C 4.535667 6.354570 3.060560 -0.162498 28.494166 0.47236402E+03 0.11385065E+05 8.204472 7.370345 -0.054533 1.953407 0.999282 30.261932 89.286547 0.589274 0.431251 -1.050573 0.007487 0.012185 0.007982 0.016378 -0.000395 -0.004072 0.018414 -0.014945 -0.104565 -0.040362 0.010133 0.030229 8.443948 5.440147 -0.069917 1.135900 7.997492 -0.203337 11.894205 -0.000079 47 C 4.397011 6.900265 1.811703 0.077421 23.603614 0.34044823E+03 0.75683883E+04 7.274441 6.278880 0.124256 2.056058 0.999260 26.373851 74.985947 0.634467 0.434255 -1.047665 0.009321 0.030930 0.005493 0.032768 0.011125 -0.013701 0.041463 0.065852 -0.058294 -0.065659 0.019998 0.045661 7.611167 4.649353 0.152603 1.091399 7.794951 0.449644 10.389198 -0.000096 48 C 4.609392 8.999648 2.606310 0.093790 24.259994 0.34337517E+03 0.76823832E+04 7.508587 6.378309 -0.097062 1.990176 0.998041 26.622194 76.995467 0.616177 0.444297 -1.037278 0.021229 -0.034999 -0.010099 0.042162 -0.003192 -0.023897 -0.018500 0.035400 -0.171996 -0.067081 0.015454 0.051627 7.859826 4.725984 0.428236 0.765410 9.875531 -0.116316 8.977963 -0.000059 49 C 4.774679 8.566657 3.912113 -0.182586 28.889461 0.47766426E+03 0.11551859E+05 8.283171 7.429906 -0.032417 1.961475 0.998562 30.483481 90.268254 0.584389 0.433386 -1.048651 0.004761 -0.002630 -0.010684 0.011989 0.014564 -0.006537 0.033534 0.003646 -0.015213 -0.040671 0.007633 0.033038 8.490522 5.481620 0.007686 0.550212 9.895061 -1.726247 10.094886 -0.000166 50 C 3.430013 11.346324 9.520712 0.571250 22.045999 0.26816425E+03 0.56643820E+04 7.313830 5.841103 -0.039360 2.032906 0.999648 23.179777 66.060218 0.607763 0.477112 -1.014593 0.037412 0.003331 0.024064 0.044608 -0.014439 -0.038157 -0.038280 -0.170648 -0.024244 -0.101923 -0.000689 0.102612 8.186876 11.855709 0.856755 2.044494 5.246964 1.178657 7.457956 0.000031 51 C 12.152340 11.112173 8.878405 -0.017497 35.622403 0.44708575E+03 0.10531433E+05 9.386640 7.052851 0.056846 2.025820 0.999352 27.325230 77.345878 0.623217 0.417225 -1.069072 -0.039970 -0.006556 -0.021436 0.045827 -0.003053 -0.012129 0.007972 0.003089 0.046913 -0.012061 -0.011193 0.023255 10.859733 16.269713 0.747330 1.673634 6.592844 2.393030 9.716642 0.000017 52 C 10.951185 11.397397 9.523361 -0.141406 32.813227 0.44487617E+03 0.10563235E+05 8.970669 7.114328 -0.010213 1.963128 0.999613 30.045137 87.991537 0.604628 0.426638 -1.053381 0.005924 -0.012673 -0.014890 0.020431 0.003226 -0.004957 -0.004256 -0.058271 0.053006 -0.038546 0.014606 0.023939 9.955155 15.618356 -0.309650 -0.233188 6.155215 1.714130 8.091893 -0.000123 53 C 9.768290 11.181161 8.873107 -0.001533 36.258302 0.42742028E+03 0.99279288E+04 9.450576 6.854207 0.104879 2.046668 0.999271 26.672265 74.291115 0.639752 0.412184 -1.075315 0.032091 -0.021405 -0.022056 0.044435 0.001232 0.010922 0.004510 -0.007245 0.064483 -0.017434 -0.007800 0.025234 11.279827 17.513346 -1.314916 -2.251650 6.682403 2.722308 9.643731 -0.000025 54 C 9.760624 10.645709 7.568628 -0.162756 33.340254 0.46428837E+03 0.11139538E+05 9.138357 7.314680 -0.143058 1.938337 0.998079 29.808597 87.678176 0.590735 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0.25747242E+03 0.53649379E+04 7.435488 5.682124 0.078673 2.080138 0.999743 22.471938 62.894447 0.625101 0.470243 -1.021801 -0.038210 0.001007 0.015928 0.041410 0.028348 0.033438 -0.019254 -0.189831 -0.067462 -0.103821 -0.008061 0.111882 8.655147 13.489331 -1.499120 -2.173216 5.040605 1.063567 7.435506 -0.000010 58 C 1.607013 8.591945 5.421866 0.489665 23.428788 0.27727891E+03 0.58801699E+04 7.544613 5.901553 0.031751 2.074690 0.999174 22.778979 64.120154 0.613177 0.471028 -1.022334 0.001443 0.015907 0.059456 0.061564 0.043743 -0.042631 -0.020138 -0.023507 -0.038665 -0.056127 -0.017063 0.073190 8.480855 7.004278 -2.443752 1.054473 8.972553 2.913865 9.465733 0.000023 59 C 1.340261 7.904350 4.109441 0.039355 30.294477 0.44765816E+03 0.10602656E+05 8.665482 7.238896 -0.262339 1.932217 0.998390 27.280598 78.741863 0.589126 0.438964 -1.050169 0.001118 -0.019597 -0.032073 0.037603 -0.017028 -0.006323 -0.011572 0.040990 -0.065568 -0.032211 -0.005435 0.037646 9.496373 5.272031 0.487562 1.223514 10.082567 2.431235 13.134522 -0.000215 60 C 1.275148 6.512568 4.114738 -0.124229 28.197598 0.46022389E+03 0.11057975E+05 8.310901 7.389256 -0.324906 1.890934 0.996325 29.611964 88.205872 0.572976 0.444901 -1.038887 -0.000254 0.007233 -0.007838 0.010669 -0.009793 -0.014598 -0.008154 0.041847 -0.054363 -0.028966 -0.006259 0.035226 8.695136 5.320152 0.541803 1.210685 9.914979 1.296784 10.850278 -0.001383 61 C 1.059743 5.850082 2.921504 0.089501 23.685048 0.34505171E+03 0.77219025E+04 7.354688 6.356234 0.032331 2.025309 0.999563 26.664408 76.886778 0.623332 0.439083 -1.041340 0.006855 0.038228 -0.024596 0.045971 -0.015251 -0.015710 -0.020298 0.012083 -0.104691 -0.048243 0.014339 0.033904 7.797426 4.698443 0.578237 1.058320 8.316600 0.632468 10.377235 -0.000397 62 C 1.053405 7.813153 1.748135 0.099252 24.796337 0.35273747E+03 0.79436671E+04 7.658454 6.480063 -0.065667 1.997468 0.998702 26.726791 77.505675 0.609254 0.446414 -1.036233 0.007166 -0.041199 0.024293 0.048362 -0.015267 -0.002686 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0.087571 -0.037032 0.012494 -0.025167 0.098010 0.126563 -0.085688 0.023087 0.062601 8.362341 6.338501 -0.660357 1.648716 9.267070 -2.419645 9.481453 -0.000140 104 O 4.470679 5.401161 5.629788 -0.452756 27.620782 0.45875774E+03 0.10552528E+05 7.092407 6.608675 0.733805 2.339099 0.994805 25.222982 63.921432 0.745858 0.357007 -1.145650 0.006972 0.022868 0.014766 0.028100 -0.018808 -0.028499 -0.004549 0.020669 -0.207800 -0.076756 0.016623 0.060132 7.147805 5.724064 1.863394 -0.032732 9.693988 -0.984852 6.025363 -0.000141 105 O 4.462861 11.135920 8.861188 -0.591381 33.635269 0.56500489E+03 0.13754539E+05 8.289893 7.409288 0.327234 2.157404 0.995630 27.882108 73.795586 0.690526 0.364361 -1.134578 -0.036144 -0.005285 -0.048288 0.060548 -0.009285 -0.063246 -0.033106 -0.033771 -0.132153 -0.095270 0.036889 0.058381 8.902267 13.055504 -0.370938 -0.489027 7.446796 0.300422 6.204502 -0.000136 106 O 3.512072 11.742787 10.736460 -0.689700 33.234595 0.58617809E+03 0.14368244E+05 8.011514 7.388753 0.686253 2.226992 0.999399 29.641003 78.122372 0.715464 0.349256 -1.149332 -0.082231 -0.013241 -0.017269 0.085062 -0.004890 0.004269 0.018301 -0.124806 0.172224 -0.091468 0.024097 0.067371 8.198646 7.368955 0.426962 1.291476 6.936745 1.190974 10.290238 0.000156 107 O 8.340846 11.694248 10.741757 -0.657274 33.123625 0.56767754E+03 0.13818038E+05 8.076102 7.328736 0.557909 2.200218 0.997534 29.044320 76.543298 0.709208 0.354803 -1.143621 0.072344 -0.005927 -0.007611 0.072984 0.022411 -0.008857 0.018637 -0.142505 0.142425 -0.099357 0.032607 0.066751 8.353217 8.184883 -0.127866 -1.535340 6.658129 0.866360 10.216640 -0.000118 108 O 7.397946 11.475617 8.800269 -0.609012 33.049892 0.52132366E+03 0.12401094E+05 8.078608 6.996999 0.608485 2.239236 0.998863 27.671094 71.688183 0.731149 0.352166 -1.147719 0.041405 -0.009538 -0.049923 0.065557 0.005598 0.061109 -0.020842 -0.013480 -0.134617 -0.086490 0.031190 0.055300 8.933970 14.420354 -0.984964 0.747630 6.282690 0.083174 6.098867 -0.000039 109 O 2.443472 8.149099 6.187337 -0.459377 29.656750 0.49191269E+03 0.11508653E+05 7.468746 6.856780 0.704641 2.322793 0.994548 25.544305 65.182451 0.730442 0.358413 -1.145085 -0.025736 0.015198 0.000033 0.029889 0.023632 0.005615 -0.066868 0.069460 -0.081866 -0.094069 0.033278 0.060791 7.682718 8.824824 -2.373282 2.407394 6.493848 -1.032551 7.729483 -0.000495 110 O 8.564768 4.812680 0.882013 -0.554315 42.914897 0.58858487E+03 0.14499925E+05 9.821891 7.574685 0.188566 2.101275 0.997022 28.189443 75.463393 0.680140 0.365554 -1.131764 -0.051457 -0.010112 0.009333 0.053265 -0.017252 -0.012415 -0.046345 0.118198 0.007360 -0.087954 0.026802 0.061152 11.598333 9.849125 1.249477 -5.804210 6.509112 -0.112745 18.436763 -0.046590 111 O 7.428578 3.462357 2.244764 -0.683997 48.336455 0.70275580E+03 0.18080966E+05 10.604540 8.281067 0.134286 2.056884 0.997271 30.105776 82.122382 0.650563 0.365931 -1.132485 -0.023421 0.110422 -0.009991 0.113320 0.004190 0.032846 -0.068583 0.065793 -0.144494 -0.105002 0.033709 0.071292 12.145517 8.941165 4.689940 -1.216301 19.417924 -2.984155 8.077460 -0.008637 112 O 8.501763 10.251209 4.112089 -0.623546 37.445128 0.62118359E+03 0.15478250E+05 8.932363 7.781249 0.222889 2.117321 0.994296 28.503671 76.218242 0.672503 0.365519 -1.134159 -0.011277 -0.043732 0.046638 0.064921 0.023307 -0.000002 0.072791 0.061808 -0.031790 -0.093615 0.029251 0.064364 9.720332 7.943481 1.817487 2.059117 13.790514 1.389587 7.427001 -0.000033 113 O 7.745495 9.806097 2.138816 -0.650108 32.422879 0.55272596E+03 0.13379702E+05 7.979874 7.235927 0.528656 2.193545 0.997694 28.886533 76.196943 0.712295 0.355230 -1.141988 -0.031358 -0.081678 -0.003769 0.087572 -0.037032 0.012495 -0.025167 0.098010 0.126563 -0.085688 0.023087 0.062601 8.362328 6.338491 -0.660356 1.648712 9.267056 -2.419640 9.481437 -0.000140 114 O 8.898464 7.793123 7.613656 -0.452752 27.620775 0.45875754E+03 0.10552522E+05 7.092402 6.608670 0.733819 2.339103 0.994805 25.222994 63.921444 0.745859 0.357007 -1.145650 -0.006972 -0.022869 -0.014766 0.028101 -0.018808 -0.028499 -0.004549 0.020668 -0.207801 -0.076756 0.016623 0.060132 7.147799 5.724060 1.863391 -0.032732 9.693978 -0.984853 6.025360 -0.000141 115 O 8.906282 2.058364 4.382256 -0.591388 33.635375 0.56500736E+03 0.13754617E+05 8.289919 7.409312 0.327210 2.157397 0.995630 27.882137 73.795754 0.690524 0.364362 -1.134578 0.036144 0.005286 0.048290 0.060549 -0.009285 -0.063246 -0.033106 -0.033772 -0.132149 -0.095269 0.036888 0.058381 8.902296 13.055547 -0.370939 -0.489026 7.446819 0.300424 6.204522 -0.000136 116 O 9.857071 1.451497 2.506984 -0.689709 33.234610 0.58617869E+03 0.14368264E+05 8.011524 7.388764 0.686237 2.226989 0.999399 29.640974 78.122333 0.715463 0.349257 -1.149331 0.082233 0.013241 0.017268 0.085063 -0.004890 0.004267 0.018301 -0.124805 0.172226 -0.091468 0.024096 0.067372 8.198656 7.368974 0.426961 1.291474 6.936750 1.190972 10.290244 0.000156 117 O 5.028297 1.500036 2.501687 -0.657265 33.123717 0.56767933E+03 0.13818092E+05 8.076110 7.328741 0.557921 2.200220 0.997534 29.044396 76.543526 0.709209 0.354803 -1.143621 -0.072342 0.005927 0.007614 0.072983 0.022411 -0.008858 0.018637 -0.142506 0.142420 -0.099357 0.032607 0.066751 8.353228 8.184898 -0.127868 -1.535349 6.658133 0.866363 10.216653 -0.000118 118 O 5.971197 1.718667 4.443175 -0.609000 33.049808 0.52132182E+03 0.12401038E+05 8.078583 6.996976 0.608506 2.239241 0.998863 27.671102 71.688132 0.731152 0.352165 -1.147720 -0.041406 0.009537 0.049920 0.065555 0.005597 0.061108 -0.020843 -0.013479 -0.134623 -0.086489 0.031190 0.055300 8.933943 14.420314 -0.984961 0.747627 6.282668 0.083173 6.098847 -0.000039 119 O 10.925671 5.045185 7.056107 -0.459382 29.656837 0.49191459E+03 0.11508710E+05 7.468766 6.856798 0.704627 2.322787 0.994548 25.544338 65.182600 0.730441 0.358413 -1.145085 0.025737 -0.015198 -0.000033 0.029889 0.023631 0.005615 -0.066868 0.069460 -0.081864 -0.094069 0.033278 0.060790 7.682739 8.824852 -2.373293 2.407400 6.493865 -1.032553 7.729500 -0.000495 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -2.976177 The total net atomic charge of the unit cell is -0.000000 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= 1290 The rms potential error without charges in kcal/mol is= 9.26339 The rms potential error with partial charges in kcal/mol is= 3.50161 The RRMSE value at monopole order= 0.37801 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.49617 The RRMSE value at monopole order with cloud penetration is= 0.37742 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.75801 The RRMSE value at dipole order= 0.08183 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.74887 The RRMSE value at dipole order with cloud penetration= 0.08084 ****************************************************** 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.