166 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.595000 0.000000 0.000000 }, { -7.297500 12.639641 0.000000 }, { 0.000000 0.000000 15.267000 }] Y 0.000000 8.426343 3.816750 1.671037 Y 7.297500 4.213298 3.816750 1.671036 Y 7.297500 4.213298 11.450250 1.671034 Y 0.000000 8.426343 11.450250 1.671035 Cu 3.648750 6.319821 0.000000 0.979038 Cu -3.648750 6.319821 0.000000 0.979045 Cu 7.297500 0.000000 0.000000 0.979043 Cu -3.648750 6.319821 7.633500 0.979039 Cu 3.648750 6.319821 7.633500 0.979044 Cu 7.297500 0.000000 7.633500 0.979042 H 10.440533 2.051414 12.818173 0.119998 H 9.824624 1.103441 11.725056 0.105637 H 3.853810 2.572167 12.818173 0.120002 H 3.340795 3.579546 11.725056 0.105636 H 7.598157 8.016060 12.818173 0.120004 H 8.727080 7.956654 11.725056 0.105641 H -3.143033 10.588227 12.818173 0.119997 H -2.527124 11.536200 11.725056 0.105637 H 3.443690 10.067474 12.818173 0.120001 H 3.956704 9.060095 11.725056 0.105636 H -0.300657 4.623581 12.818173 0.120003 H -1.429580 4.682987 11.725056 0.105641 H 3.143033 10.588227 10.082327 0.119997 H 2.527124 11.536200 11.175444 0.105636 H -3.443690 10.067474 10.082327 0.120002 H -3.956705 9.060095 11.175444 0.105635 H 0.300657 4.623581 10.082327 0.120004 H 1.429580 4.682987 11.175444 0.105641 H 4.154467 2.051414 10.082327 0.119996 H 4.770376 1.103441 11.175444 0.105636 H 10.741190 2.572167 10.082327 0.120002 H 11.254205 3.579546 11.175444 0.105635 H 6.996843 8.016060 10.082327 0.120003 H 5.867920 7.956654 11.175444 0.105641 H -3.143033 10.588227 2.448827 0.120000 H -2.527124 11.536200 3.541944 0.105637 H 3.443690 10.067474 2.448827 0.120003 H 3.956704 9.060095 3.541944 0.105636 H -0.300657 4.623581 2.448827 0.120005 H -1.429580 4.682987 3.541944 0.105641 H 10.440533 2.051414 2.448827 0.119999 H 9.824624 1.103441 3.541944 0.105637 H 3.853810 2.572167 2.448827 0.120003 H 3.340795 3.579546 3.541944 0.105637 H 7.598157 8.016060 2.448827 0.120005 H 8.727080 7.956654 3.541944 0.105641 H 4.154467 2.051414 5.184673 0.119998 H 4.770376 1.103441 4.091556 0.105636 H 10.741190 2.572167 5.184673 0.120003 H 11.254205 3.579546 4.091556 0.105635 H 6.996843 8.016060 5.184673 0.120005 H 5.867920 7.956654 4.091556 0.105641 H 3.143033 10.588227 5.184673 0.119998 H 2.527124 11.536200 4.091556 0.105636 H -3.443690 10.067474 5.184673 0.120003 H -3.956705 9.060095 4.091556 0.105635 H 0.300657 4.623581 5.184673 0.120004 H 1.429580 4.682987 4.091556 0.105641 C -2.792024 8.150041 5.512914 0.660775 C 10.490156 3.330545 10.631939 -0.160191 C 1.156654 10.982584 5.512914 0.660759 C 4.936759 1.889626 10.631939 -0.160186 C 1.635370 6.146657 5.512914 0.660766 C 6.465585 7.419469 10.631939 -0.160180 C 10.089524 4.489600 5.512914 0.660775 C -3.192656 9.309096 10.631939 -0.160191 C 6.140846 1.657057 5.512914 0.660759 C 2.360741 10.750015 10.631939 -0.160186 C 5.662130 6.492984 5.512914 0.660766 C 0.831915 5.220172 10.631939 -0.160181 C 4.505477 4.489600 2.120586 0.660773 C 3.192656 9.309096 12.268561 -0.160190 C 8.454154 1.657057 2.120586 0.660761 C -2.360741 10.750015 12.268561 -0.160187 C 8.932870 6.492984 2.120586 0.660765 C -0.831915 5.220172 12.268561 -0.160181 C 2.792024 8.150041 2.120586 0.660773 C 4.104844 3.330545 12.268561 -0.160191 C -1.156654 10.982584 2.120586 0.660761 C 9.658241 1.889626 12.268561 -0.160187 C -1.635370 6.146657 2.120586 0.660765 C 8.129415 7.419469 12.268561 -0.160181 C 10.089524 4.489600 9.754086 0.660775 C -3.192656 9.309096 4.635061 -0.160191 C 6.140846 1.657057 9.754086 0.660759 C 2.360741 10.750015 4.635061 -0.160187 C 5.662130 6.492984 9.754086 0.660766 C 0.831915 5.220172 4.635061 -0.160181 C -2.792024 8.150041 9.754086 0.660775 C 10.490156 3.330545 4.635061 -0.160192 C 1.156654 10.982584 9.754086 0.660759 C 4.936759 1.889626 4.635061 -0.160187 C 1.635370 6.146657 9.754086 0.660766 C 6.465585 7.419469 4.635061 -0.160181 C 2.792024 8.150041 13.146414 0.660773 C 4.104844 3.330545 2.998439 -0.160191 C -1.156654 10.982584 13.146414 0.660760 C 9.658241 1.889626 2.998439 -0.160188 C -1.635370 6.146657 13.146414 0.660765 C 8.129415 7.419469 2.998439 -0.160181 C 4.505477 4.489600 13.146414 0.660773 C 3.192656 9.309096 2.998439 -0.160191 C 8.454154 1.657057 13.146414 0.660760 C -2.360741 10.750015 2.998439 -0.160188 C 8.932870 6.492984 13.146414 0.660765 C -0.831915 5.220172 2.998439 -0.160181 O -1.607639 7.739252 5.419022 -0.592157 O -3.672832 7.716501 6.267104 -0.564035 O 0.208708 10.162271 5.419022 -0.592137 O 1.221602 11.962156 6.267104 -0.564036 O 1.398931 7.377758 5.419022 -0.592145 O 2.451230 5.600625 6.267104 -0.564032 O 8.905139 4.900389 5.419022 -0.592157 O 10.970332 4.923140 6.267104 -0.564035 O 7.088792 2.477370 5.419022 -0.592137 O 6.075899 0.677485 6.267104 -0.564036 O 5.898569 5.261883 5.419022 -0.592145 O 4.846270 7.039016 6.267104 -0.564032 O 5.689861 4.900389 2.214478 -0.592157 O 3.624668 4.923140 1.366396 -0.564036 O 7.506209 2.477370 2.214478 -0.592137 O 8.519102 0.677485 1.366396 -0.564037 O 8.696431 5.261883 2.214478 -0.592145 O 9.748730 7.039016 1.366396 -0.564030 O 1.607639 7.739252 2.214478 -0.592157 O 3.672832 7.716501 1.366396 -0.564036 O -0.208709 10.162271 2.214478 -0.592137 O -1.221601 11.962156 1.366396 -0.564037 O -1.398931 7.377758 2.214478 -0.592145 O -2.451230 5.600625 1.366396 -0.564030 O 8.905139 4.900389 9.847978 -0.592157 O 10.970332 4.923140 8.999897 -0.564035 O 7.088792 2.477370 9.847978 -0.592137 O 6.075899 0.677485 8.999897 -0.564035 O 5.898569 5.261883 9.847978 -0.592145 O 4.846270 7.039016 8.999897 -0.564031 O -1.607639 7.739252 9.847978 -0.592157 O -3.672832 7.716501 8.999897 -0.564035 O 0.208708 10.162271 9.847978 -0.592137 O 1.221602 11.962156 8.999897 -0.564035 O 1.398931 7.377758 9.847978 -0.592145 O 2.451230 5.600625 8.999897 -0.564031 O 1.607639 7.739252 13.052522 -0.592157 O 3.672832 7.716501 13.900603 -0.564035 O -0.208709 10.162271 13.052522 -0.592137 O -1.221601 11.962156 13.900603 -0.564036 O -1.398931 7.377758 13.052522 -0.592145 O -2.451230 5.600625 13.900603 -0.564029 O 5.689861 4.900389 13.052522 -0.592157 O 3.624668 4.923140 13.900603 -0.564035 O 7.506209 2.477370 13.052522 -0.592137 O 8.519102 0.677485 13.900603 -0.564036 O 8.696431 5.261883 13.052522 -0.592145 O 9.748730 7.039016 13.900603 -0.564029 O 9.423992 2.985483 11.450250 -0.186600 O 5.171008 2.985483 11.450250 -0.186601 O 7.297500 6.668675 11.450250 -0.186632 O -2.126492 9.654158 11.450250 -0.186600 O 2.126491 9.654158 11.450250 -0.186601 O -0.000000 5.970966 11.450250 -0.186632 O -2.126492 9.654158 3.816750 -0.186600 O 2.126491 9.654158 3.816750 -0.186600 O -0.000000 5.970966 3.816750 -0.186632 O 9.423992 2.985483 3.816750 -0.186600 O 5.171008 2.985483 3.816750 -0.186600 O 7.297500 6.668675 3.816750 -0.186632 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 0.000000 8.426343 3.816750 1.671037 132.026792 0.33038261E+04 0.12138230E+06 21.700544 19.375651 0.648579 1.872108 0.999729 76.810504 226.487152 0.391238 0.426115 -1.124172 -0.000000 -0.000068 0.000000 0.000068 -0.000000 -0.000016 -0.000000 -0.000002 0.599538 -0.099924 -0.099922 0.199846 23.820839 25.698164 -0.000096 -0.000234 25.697954 -0.000145 20.066398 -0.001723 2 Y 7.297500 4.213298 3.816750 1.671036 132.026838 0.33038280E+04 0.12138238E+06 21.700548 19.375657 0.648580 1.872108 0.999729 76.810531 226.487251 0.391238 0.426115 -1.124172 0.000000 0.000068 0.000000 0.000068 0.000000 0.000016 -0.000000 -0.000002 0.599537 -0.099924 -0.099922 0.199846 23.820843 25.698168 -0.000100 0.000234 25.697959 0.000145 20.066403 -0.001700 3 Y 7.297500 4.213298 11.450250 1.671034 132.026872 0.33038287E+04 0.12138242E+06 21.700555 19.375661 0.648579 1.872107 0.999729 76.810559 226.487374 0.391238 0.426115 -1.124172 0.000000 0.000068 0.000000 0.000068 0.000000 -0.000016 0.000000 -0.000002 0.599537 -0.099924 -0.099922 0.199846 23.820852 25.698178 -0.000100 -0.000234 25.697969 -0.000145 20.066410 -0.001703 4 Y 0.000000 8.426343 11.450250 1.671035 132.026822 0.33038268E+04 0.12138233E+06 21.700550 19.375656 0.648579 1.872107 0.999729 76.810529 226.487266 0.391238 0.426115 -1.124172 0.000000 -0.000068 -0.000000 0.000068 0.000000 0.000016 -0.000000 -0.000003 0.599538 -0.099924 -0.099922 0.199846 23.820847 25.698174 -0.000096 0.000234 25.697963 0.000145 20.066404 -0.001719 5 Cu 3.648750 6.319821 0.000000 0.979038 52.848590 0.72264331E+03 0.17991111E+05 12.186882 9.243557 1.094805 2.308956 0.996976 37.636629 88.660097 0.554864 0.443390 -1.123308 -0.000000 0.000000 0.000000 0.000000 0.044511 0.000000 0.000000 -0.203890 0.123281 -0.131785 0.041094 0.090692 15.571197 8.537614 -4.431746 -0.000000 15.093915 0.000001 23.082061 0.745509 6 Cu -3.648750 6.319821 0.000000 0.979045 52.842661 0.72256215E+03 0.17988540E+05 12.185863 9.242947 1.094905 2.308997 0.996977 37.635577 88.655531 0.554892 0.443381 -1.123316 0.000000 -0.000000 0.000000 0.000000 -0.110529 -0.000000 0.000000 0.024799 0.123232 -0.131761 0.041077 0.090684 15.569708 17.291239 -0.623079 0.000000 6.338256 0.000000 23.079630 0.745505 7 Cu 7.297500 0.000000 0.000000 0.979043 52.848504 0.72264331E+03 0.17991123E+05 12.186900 9.243588 1.094808 2.308962 0.996976 37.636509 88.660027 0.554860 0.443393 -1.123305 -0.000000 0.000000 -0.000000 0.000000 0.066012 -0.000000 -0.000000 0.179068 0.123266 -0.131783 0.041089 0.090694 15.571170 9.616887 5.054845 -0.000000 14.014670 -0.000000 23.081954 0.745500 8 Cu -3.648750 6.319821 7.633500 0.979039 52.848403 0.72264309E+03 0.17991112E+05 12.186876 9.243582 1.094827 2.308967 0.996976 37.636511 88.659957 0.554861 0.443392 -1.123306 -0.000000 0.000000 -0.000000 0.000000 -0.044534 -0.000000 -0.000000 -0.203871 0.123258 -0.131782 0.041086 0.090696 15.571134 8.537607 4.431711 0.000000 15.093868 -0.000000 23.081928 0.745494 9 Cu 3.648750 6.319821 7.633500 0.979044 52.847265 0.72262326E+03 0.17990474E+05 12.186646 9.243400 1.094868 2.308978 0.996977 37.636375 88.658948 0.554872 0.443387 -1.123311 0.000000 -0.000000 0.000000 0.000000 0.110541 -0.000000 0.000000 0.024844 0.123280 -0.131784 0.041093 0.090690 15.570877 17.292512 0.623095 0.000000 6.338583 -0.000000 23.081536 0.745514 10 Cu 7.297500 0.000000 7.633500 0.979042 52.844127 0.72258292E+03 0.17989204E+05 12.186133 9.243118 1.094820 2.308968 0.996976 37.635823 88.656763 0.554883 0.443385 -1.123313 0.000000 0.000000 0.000000 0.000000 -0.066005 -0.000000 -0.000000 0.179040 0.123240 -0.131763 0.041080 0.090683 15.570077 9.616324 -5.054466 -0.000001 14.013705 0.000001 23.080202 0.745507 11 H 10.440533 2.051414 12.818173 0.119998 1.251116 0.10047651E+02 0.10293229E+03 1.851408 1.801818 -0.757180 2.519354 0.999577 3.337522 9.106637 0.493435 1.211682 -0.729088 0.021038 0.011484 0.020454 0.031509 0.004105 0.006251 -0.001964 -0.012214 0.004968 -0.011459 0.004928 0.006532 1.854344 2.050389 0.229364 0.381919 1.633541 0.048715 1.879102 -0.000213 12 H 9.824624 1.103441 11.725056 0.105637 1.132774 0.85768246E+01 0.85491007E+02 1.786334 1.698150 -0.916863 2.429823 0.997812 3.600349 10.083605 0.487366 1.260830 -0.713135 -0.003235 -0.020617 -0.020884 0.029524 0.002034 0.003565 -0.001221 -0.011593 0.024177 -0.010903 0.002062 0.008841 1.835502 1.397913 -0.019632 -0.074654 2.418528 0.425477 1.690065 -0.000172 13 H 3.853810 2.572167 12.818173 0.120002 1.251107 0.10047561E+02 0.10293118E+03 1.851401 1.801813 -0.757187 2.519354 0.999577 3.337506 9.106596 0.493435 1.211686 -0.729087 -0.000575 -0.023963 0.020453 0.031510 -0.007339 -0.004831 -0.004430 -0.000999 0.004957 -0.011459 0.004927 0.006532 1.854337 1.539114 0.065821 -0.148772 2.144804 -0.355107 1.879094 -0.000213 14 H 3.340795 3.579546 11.725056 0.105636 1.132750 0.85765733E+01 0.85487446E+02 1.786270 1.698094 -0.916861 2.429822 0.997812 3.600279 10.083181 0.487390 1.260785 -0.713145 -0.016238 0.013108 -0.020885 0.029524 -0.006036 -0.002839 -0.002477 0.002274 0.024176 -0.010902 0.002061 0.008841 1.835433 2.180284 -0.432096 0.405778 1.636008 -0.148078 1.690006 -0.000172 15 H 7.598157 8.016060 12.818173 0.120004 1.251025 0.10046697E+02 0.10291981E+03 1.851296 1.801715 -0.757151 2.519374 0.999577 3.337404 9.106120 0.493458 1.211659 -0.729094 -0.020465 0.012480 0.020454 0.031511 0.003235 -0.001421 0.006401 0.013210 0.004959 -0.011460 0.004930 0.006530 1.854231 1.936263 -0.295153 -0.233128 1.747442 0.306367 1.878988 -0.000213 16 H 8.727080 7.956654 11.725056 0.105641 1.132738 0.85764687E+01 0.85486339E+02 1.786274 1.698098 -0.916851 2.429831 0.997812 3.600271 10.083230 0.487382 1.260806 -0.713141 0.019471 0.007508 -0.020885 0.029524 0.004003 -0.000725 0.003698 0.009318 0.024177 -0.010902 0.002061 0.008841 1.835438 2.146289 0.451733 -0.331126 1.670019 -0.277375 1.690006 -0.000172 17 H -3.143033 10.588227 12.818173 0.119997 1.251117 0.10047664E+02 0.10293246E+03 1.851410 1.801821 -0.757181 2.519354 0.999577 3.337523 9.106644 0.493435 1.211684 -0.729088 -0.021038 -0.011484 0.020454 0.031509 0.004105 -0.006251 0.001964 -0.012214 0.004968 -0.011459 0.004928 0.006532 1.854346 2.050391 0.229364 -0.381920 1.633543 -0.048715 1.879105 -0.000213 18 H -2.527124 11.536200 11.725056 0.105637 1.132774 0.85768247E+01 0.85491008E+02 1.786334 1.698150 -0.916863 2.429823 0.997812 3.600349 10.083605 0.487366 1.260830 -0.713135 0.003235 0.020617 -0.020884 0.029524 0.002034 -0.003565 0.001221 -0.011593 0.024177 -0.010903 0.002062 0.008841 1.835502 1.397913 -0.019632 0.074654 2.418528 -0.425477 1.690065 -0.000172 19 H 3.443690 10.067474 12.818173 0.120001 1.251109 0.10047583E+02 0.10293147E+03 1.851405 1.801816 -0.757188 2.519354 0.999577 3.337508 9.106608 0.493434 1.211688 -0.729087 0.000575 0.023963 0.020453 0.031510 -0.007339 0.004831 0.004430 -0.000999 0.004957 -0.011459 0.004927 0.006532 1.854341 1.539116 0.065821 0.148772 2.144809 0.355108 1.879098 -0.000213 20 H 3.956704 9.060095 11.725056 0.105636 1.132750 0.85765730E+01 0.85487447E+02 1.786270 1.698094 -0.916861 2.429822 0.997812 3.600280 10.083186 0.487390 1.260785 -0.713145 0.016238 -0.013108 -0.020885 0.029524 -0.006036 0.002840 0.002477 0.002274 0.024176 -0.010902 0.002061 0.008841 1.835433 2.180284 -0.432096 -0.405779 1.636008 0.148078 1.690007 -0.000172 21 H -0.300657 4.623581 12.818173 0.120003 1.251026 0.10046701E+02 0.10291985E+03 1.851296 1.801715 -0.757152 2.519373 0.999577 3.337405 9.106120 0.493458 1.211658 -0.729094 0.020465 -0.012480 0.020454 0.031511 0.003235 0.001421 -0.006401 0.013210 0.004959 -0.011460 0.004930 0.006530 1.854231 1.936263 -0.295153 0.233128 1.747442 -0.306367 1.878988 -0.000212 22 H -1.429580 4.682987 11.725056 0.105641 1.132738 0.85764688E+01 0.85486339E+02 1.786274 1.698098 -0.916851 2.429831 0.997812 3.600271 10.083230 0.487382 1.260806 -0.713141 -0.019471 -0.007508 -0.020885 0.029524 0.004003 0.000725 -0.003698 0.009318 0.024177 -0.010902 0.002061 0.008841 1.835438 2.146290 0.451733 0.331126 1.670019 0.277375 1.690006 -0.000172 23 H 3.143033 10.588227 10.082327 0.119997 1.251087 0.10047319E+02 0.10292775E+03 1.851354 1.801768 -0.757194 2.519347 0.999577 3.337490 9.106418 0.493452 1.211655 -0.729094 0.021039 -0.011483 -0.020454 0.031510 -0.004103 -0.006253 -0.001969 -0.012209 0.004960 -0.011460 0.004929 0.006531 1.854289 2.050325 -0.229353 -0.381903 1.633496 0.048714 1.879047 -0.000212 24 H 2.527124 11.536200 11.175444 0.105636 1.132766 0.85767317E+01 0.85489669E+02 1.786308 1.698127 -0.916869 2.429819 0.997812 3.600325 10.083444 0.487376 1.260811 -0.713139 -0.003234 0.020617 0.020884 0.029524 -0.002034 -0.003565 -0.001221 -0.011592 0.024177 -0.010903 0.002062 0.008841 1.835475 1.397897 0.019633 0.074653 2.418488 0.425467 1.690041 -0.000172 25 H -3.443690 10.067474 10.082327 0.120002 1.251094 0.10047429E+02 0.10292949E+03 1.851389 1.801802 -0.757174 2.519361 0.999577 3.337488 9.106530 0.493436 1.211686 -0.729087 -0.000573 0.023963 -0.020454 0.031510 0.007341 0.004826 -0.004431 -0.001003 0.004967 -0.011459 0.004927 0.006532 1.854326 1.539104 -0.065818 0.148769 2.144789 -0.355105 1.879084 -0.000213 26 H -3.956705 9.060095 11.175444 0.105635 1.132778 0.85768656E+01 0.85491416E+02 1.786328 1.698146 -0.916866 2.429819 0.997812 3.600352 10.083574 0.487371 1.260819 -0.713138 -0.016237 -0.013108 0.020885 0.029523 0.006037 0.002839 -0.002477 0.002274 0.024176 -0.010903 0.002062 0.008841 1.835495 2.180368 0.432120 -0.405798 1.636060 -0.148084 1.690058 -0.000172 27 H 0.300657 4.623581 10.082327 0.120004 1.251067 0.10047150E+02 0.10292588E+03 1.851360 1.801775 -0.757150 2.519374 0.999577 3.337453 9.106396 0.493440 1.211685 -0.729088 -0.020465 -0.012480 -0.020454 0.031510 -0.003237 0.001421 0.006400 0.013210 0.004956 -0.011459 0.004928 0.006531 1.854296 1.936333 0.295170 0.233137 1.747503 0.306383 1.879051 -0.000213 28 H 1.429580 4.682987 11.175444 0.105641 1.132721 0.85763012E+01 0.85484100E+02 1.786245 1.698072 -0.916844 2.429835 0.997812 3.600228 10.083018 0.487391 1.260792 -0.713144 0.019471 -0.007509 0.020885 0.029524 -0.004003 0.000725 0.003698 0.009316 0.024176 -0.010902 0.002061 0.008841 1.835406 2.146248 -0.451718 0.331120 1.669990 -0.277369 1.689982 -0.000172 29 H 4.154467 2.051414 10.082327 0.119996 1.251090 0.10047352E+02 0.10292818E+03 1.851357 1.801772 -0.757196 2.519346 0.999577 3.337494 9.106434 0.493451 1.211656 -0.729094 -0.021039 0.011483 -0.020454 0.031510 -0.004103 0.006253 0.001969 -0.012210 0.004960 -0.011460 0.004929 0.006531 1.854293 2.050329 -0.229353 0.381905 1.633499 -0.048714 1.879051 -0.000212 30 H 4.770376 1.103441 11.175444 0.105636 1.132767 0.85767419E+01 0.85489796E+02 1.786310 1.698128 -0.916869 2.429819 0.997812 3.600327 10.083451 0.487376 1.260810 -0.713139 0.003234 -0.020617 0.020884 0.029524 -0.002034 0.003565 0.001221 -0.011592 0.024177 -0.010903 0.002062 0.008841 1.835476 1.397897 0.019633 -0.074653 2.418490 -0.425467 1.690042 -0.000172 31 H 10.741190 2.572167 10.082327 0.120002 1.251096 0.10047449E+02 0.10292975E+03 1.851392 1.801804 -0.757175 2.519361 0.999577 3.337490 9.106541 0.493436 1.211687 -0.729087 0.000573 -0.023963 -0.020454 0.031510 0.007341 -0.004826 0.004431 -0.001003 0.004967 -0.011459 0.004927 0.006532 1.854328 1.539106 -0.065819 -0.148769 2.144792 0.355106 1.879087 -0.000213 32 H 11.254205 3.579546 11.175444 0.105635 1.132778 0.85768658E+01 0.85491425E+02 1.786329 1.698146 -0.916866 2.429819 0.997812 3.600352 10.083577 0.487370 1.260820 -0.713137 0.016237 0.013108 0.020885 0.029523 0.006037 -0.002839 0.002477 0.002274 0.024176 -0.010903 0.002062 0.008841 1.835496 2.180369 0.432120 0.405798 1.636060 0.148084 1.690059 -0.000172 33 H 6.996843 8.016060 10.082327 0.120003 1.251069 0.10047170E+02 0.10292614E+03 1.851362 1.801777 -0.757151 2.519374 0.999577 3.337456 9.106406 0.493440 1.211685 -0.729088 0.020464 0.012480 -0.020454 0.031510 -0.003237 -0.001421 -0.006400 0.013210 0.004956 -0.011459 0.004928 0.006531 1.854298 1.936335 0.295171 -0.233137 1.747505 -0.306384 1.879053 -0.000213 34 H 5.867920 7.956654 11.175444 0.105641 1.132722 0.85763045E+01 0.85484141E+02 1.786245 1.698072 -0.916843 2.429835 0.997812 3.600229 10.083021 0.487391 1.260791 -0.713144 -0.019471 0.007509 0.020885 0.029524 -0.004003 -0.000725 -0.003698 0.009316 0.024176 -0.010902 0.002061 0.008841 1.835407 2.146248 -0.451718 -0.331120 1.669990 0.277369 1.689982 -0.000172 35 H -3.143033 10.588227 2.448827 0.120000 1.251113 0.10047622E+02 0.10293193E+03 1.851405 1.801816 -0.757178 2.519355 0.999577 3.337518 9.106625 0.493436 1.211683 -0.729088 -0.021038 -0.011484 -0.020454 0.031509 0.004105 0.006251 -0.001964 -0.012214 0.004968 -0.011459 0.004927 0.006532 1.854341 2.050385 0.229363 0.381918 1.633539 0.048715 1.879100 -0.000213 36 H -2.527124 11.536200 3.541944 0.105637 1.132773 0.85768171E+01 0.85490916E+02 1.786333 1.698149 -0.916863 2.429823 0.997812 3.600348 10.083602 0.487366 1.260831 -0.713135 0.003235 0.020617 0.020884 0.029524 0.002034 0.003565 -0.001221 -0.011593 0.024176 -0.010903 0.002062 0.008841 1.835501 1.397913 -0.019632 -0.074654 2.418527 0.425476 1.690064 -0.000172 37 H 3.443690 10.067474 2.448827 0.120003 1.251105 0.10047537E+02 0.10293087E+03 1.851399 1.801811 -0.757185 2.519356 0.999577 3.337503 9.106586 0.493435 1.211686 -0.729087 0.000575 0.023963 -0.020453 0.031510 -0.007339 -0.004831 -0.004430 -0.000999 0.004956 -0.011459 0.004927 0.006532 1.854335 1.539112 0.065821 -0.148771 2.144801 -0.355106 1.879092 -0.000213 38 H 3.956704 9.060095 3.541944 0.105636 1.132749 0.85765672E+01 0.85487375E+02 1.786269 1.698094 -0.916861 2.429822 0.997812 3.600279 10.083182 0.487390 1.260785 -0.713145 0.016238 -0.013108 0.020885 0.029524 -0.006036 -0.002840 -0.002477 0.002274 0.024176 -0.010902 0.002061 0.008841 1.835432 2.180283 -0.432095 0.405778 1.636007 -0.148078 1.690007 -0.000172 39 H -0.300657 4.623581 2.448827 0.120005 1.251022 0.10046662E+02 0.10291935E+03 1.851291 1.801711 -0.757149 2.519375 0.999577 3.337401 9.106102 0.493459 1.211657 -0.729094 0.020465 -0.012480 -0.020454 0.031511 0.003235 -0.001421 0.006401 0.013210 0.004959 -0.011460 0.004930 0.006530 1.854226 1.936258 -0.295152 -0.233127 1.747437 0.306366 1.878983 -0.000213 40 H -1.429580 4.682987 3.541944 0.105641 1.132738 0.85764680E+01 0.85486325E+02 1.786274 1.698097 -0.916851 2.429831 0.997812 3.600271 10.083228 0.487382 1.260805 -0.713141 -0.019471 -0.007508 0.020885 0.029524 0.004003 -0.000725 0.003698 0.009318 0.024177 -0.010902 0.002061 0.008841 1.835438 2.146289 0.451732 -0.331126 1.670019 -0.277375 1.690005 -0.000172 41 H 10.440533 2.051414 2.448827 0.119999 1.251115 0.10047635E+02 0.10293209E+03 1.851406 1.801817 -0.757180 2.519355 0.999577 3.337520 9.106630 0.493436 1.211682 -0.729088 0.021038 0.011484 -0.020454 0.031509 0.004105 -0.006251 0.001964 -0.012214 0.004968 -0.011459 0.004927 0.006532 1.854342 2.050387 0.229363 -0.381919 1.633540 -0.048715 1.879101 -0.000213 42 H 9.824624 1.103441 3.541944 0.105637 1.132774 0.85768195E+01 0.85490947E+02 1.786334 1.698149 -0.916864 2.429823 0.997812 3.600348 10.083603 0.487366 1.260831 -0.713135 -0.003235 -0.020617 0.020884 0.029524 0.002034 -0.003565 0.001221 -0.011593 0.024177 -0.010903 0.002062 0.008841 1.835502 1.397913 -0.019632 0.074654 2.418528 -0.425477 1.690065 -0.000172 43 H 3.853810 2.572167 2.448827 0.120003 1.251104 0.10047530E+02 0.10293078E+03 1.851398 1.801810 -0.757186 2.519356 0.999577 3.337502 9.106582 0.493435 1.211686 -0.729087 -0.000575 -0.023963 -0.020453 0.031510 -0.007339 0.004831 0.004430 -0.000999 0.004957 -0.011459 0.004927 0.006532 1.854334 1.539112 0.065821 0.148771 2.144800 0.355106 1.879091 -0.000213 44 H 3.340795 3.579546 3.541944 0.105637 1.132749 0.85765692E+01 0.85487396E+02 1.786269 1.698094 -0.916861 2.429822 0.997812 3.600278 10.083178 0.487390 1.260785 -0.713145 -0.016238 0.013108 0.020885 0.029524 -0.006036 0.002840 0.002477 0.002274 0.024176 -0.010902 0.002061 0.008841 1.835432 2.180283 -0.432095 -0.405778 1.636007 0.148078 1.690006 -0.000172 45 H 7.598157 8.016060 2.448827 0.120005 1.251025 0.10046687E+02 0.10291968E+03 1.851294 1.801713 -0.757151 2.519374 0.999577 3.337404 9.106115 0.493459 1.211657 -0.729094 -0.020465 0.012480 -0.020454 0.031511 0.003235 0.001421 -0.006401 0.013210 0.004959 -0.011460 0.004930 0.006530 1.854229 1.936261 -0.295152 0.233127 1.747440 -0.306367 1.878986 -0.000212 46 H 8.727080 7.956654 3.541944 0.105641 1.132738 0.85764673E+01 0.85486321E+02 1.786274 1.698098 -0.916851 2.429831 0.997812 3.600271 10.083230 0.487382 1.260806 -0.713141 0.019471 0.007508 0.020885 0.029524 0.004003 0.000725 -0.003698 0.009318 0.024177 -0.010902 0.002061 0.008841 1.835438 2.146289 0.451733 0.331126 1.670019 0.277375 1.690006 -0.000172 47 H 4.154467 2.051414 5.184673 0.119998 1.251085 0.10047301E+02 0.10292753E+03 1.851352 1.801767 -0.757193 2.519348 0.999577 3.337488 9.106411 0.493452 1.211655 -0.729094 -0.021039 0.011483 0.020454 0.031510 -0.004103 -0.006253 -0.001969 -0.012210 0.004960 -0.011460 0.004929 0.006531 1.854287 2.050322 -0.229352 -0.381903 1.633494 0.048714 1.879046 -0.000212 48 H 4.770376 1.103441 4.091556 0.105636 1.132766 0.85767306E+01 0.85489654E+02 1.786308 1.698127 -0.916869 2.429819 0.997812 3.600325 10.083443 0.487376 1.260810 -0.713139 0.003234 -0.020617 -0.020884 0.029524 -0.002034 -0.003565 -0.001221 -0.011592 0.024177 -0.010903 0.002062 0.008841 1.835475 1.397896 0.019633 0.074653 2.418487 0.425467 1.690040 -0.000172 49 H 10.741190 2.572167 5.184673 0.120003 1.251092 0.10047409E+02 0.10292922E+03 1.851388 1.801800 -0.757172 2.519362 0.999577 3.337485 9.106521 0.493436 1.211687 -0.729087 0.000573 -0.023963 0.020454 0.031510 0.007341 0.004826 -0.004431 -0.001003 0.004967 -0.011459 0.004927 0.006532 1.854324 1.539103 -0.065818 0.148769 2.144786 -0.355104 1.879082 -0.000213 50 H 11.254205 3.579546 4.091556 0.105635 1.132778 0.85768609E+01 0.85491358E+02 1.786328 1.698146 -0.916866 2.429820 0.997812 3.600351 10.083571 0.487371 1.260819 -0.713138 0.016237 0.013108 -0.020885 0.029523 0.006037 0.002839 -0.002477 0.002274 0.024176 -0.010903 0.002062 0.008841 1.835495 2.180367 0.432119 -0.405797 1.636059 -0.148084 1.690058 -0.000172 51 H 6.996843 8.016060 5.184673 0.120005 1.251065 0.10047132E+02 0.10292566E+03 1.851358 1.801773 -0.757149 2.519375 0.999577 3.337451 9.106389 0.493441 1.211684 -0.729088 0.020464 0.012480 0.020453 0.031510 -0.003237 0.001421 0.006400 0.013210 0.004956 -0.011459 0.004928 0.006531 1.854294 1.936331 0.295170 0.233136 1.747501 0.306383 1.879050 -0.000213 52 H 5.867920 7.956654 4.091556 0.105641 1.132721 0.85762984E+01 0.85484074E+02 1.786245 1.698072 -0.916844 2.429835 0.997812 3.600228 10.083021 0.487391 1.260792 -0.713144 -0.019471 0.007509 -0.020885 0.029524 -0.004003 0.000725 0.003698 0.009316 0.024176 -0.010902 0.002061 0.008841 1.835407 2.146248 -0.451718 0.331120 1.669990 -0.277369 1.689982 -0.000172 53 H 3.143033 10.588227 5.184673 0.119998 1.251086 0.10047313E+02 0.10292768E+03 1.851352 1.801767 -0.757194 2.519347 0.999577 3.337490 9.106416 0.493452 1.211654 -0.729095 0.021039 -0.011483 0.020454 0.031510 -0.004103 0.006253 0.001969 -0.012210 0.004960 -0.011460 0.004929 0.006531 1.854288 2.050323 -0.229352 0.381903 1.633495 -0.048714 1.879046 -0.000212 54 H 2.527124 11.536200 4.091556 0.105636 1.132766 0.85767312E+01 0.85489665E+02 1.786309 1.698127 -0.916869 2.429819 0.997812 3.600325 10.083445 0.487376 1.260811 -0.713139 -0.003234 0.020617 -0.020884 0.029524 -0.002034 0.003565 0.001221 -0.011592 0.024177 -0.010903 0.002062 0.008841 1.835475 1.397897 0.019633 -0.074653 2.418488 -0.425467 1.690041 -0.000172 55 H -3.443690 10.067474 5.184673 0.120003 1.251093 0.10047420E+02 0.10292937E+03 1.851389 1.801801 -0.757173 2.519362 0.999577 3.337486 9.106527 0.493436 1.211687 -0.729087 -0.000573 0.023963 0.020454 0.031510 0.007341 -0.004826 0.004431 -0.001003 0.004967 -0.011459 0.004927 0.006532 1.854325 1.539104 -0.065818 -0.148769 2.144788 0.355105 1.879084 -0.000213 56 H -3.956705 9.060095 4.091556 0.105635 1.132778 0.85768651E+01 0.85491412E+02 1.786328 1.698146 -0.916866 2.429819 0.997812 3.600352 10.083575 0.487371 1.260819 -0.713138 -0.016237 -0.013108 -0.020885 0.029523 0.006037 -0.002839 0.002477 0.002274 0.024176 -0.010903 0.002062 0.008841 1.835496 2.180368 0.432120 0.405798 1.636060 0.148084 1.690058 -0.000172 57 H 0.300657 4.623581 5.184673 0.120004 1.251066 0.10047141E+02 0.10292577E+03 1.851360 1.801775 -0.757149 2.519375 0.999577 3.337452 9.106393 0.493440 1.211685 -0.729088 -0.020465 -0.012480 0.020454 0.031510 -0.003237 -0.001421 -0.006400 0.013210 0.004956 -0.011459 0.004928 0.006531 1.854295 1.936332 0.295170 -0.233137 1.747503 -0.306383 1.879051 -0.000213 58 H 1.429580 4.682987 4.091556 0.105641 1.132721 0.85762998E+01 0.85484083E+02 1.786244 1.698072 -0.916844 2.429835 0.997812 3.600228 10.083018 0.487391 1.260792 -0.713144 0.019471 -0.007509 -0.020885 0.029524 -0.004003 -0.000725 -0.003698 0.009316 0.024176 -0.010902 0.002061 0.008841 1.835406 2.146248 -0.451718 -0.331120 1.669989 0.277369 1.689982 -0.000172 59 C -2.792024 8.150041 5.512914 0.660775 21.194520 0.22748070E+03 0.46026516E+04 7.126741 5.407115 0.037490 2.093550 0.999551 21.097303 58.481965 0.628094 0.481968 -1.013950 0.010044 -0.032512 0.038802 0.051610 0.034049 0.041409 0.085247 -0.062891 0.079772 -0.066072 -0.058540 0.124612 8.356658 8.992339 1.134005 -2.814148 7.614871 -3.669126 8.462764 0.000358 60 C 10.490156 3.330545 10.631939 -0.160191 25.329506 0.35969833E+03 0.80899161E+04 7.461180 6.217434 0.109172 2.039435 0.998817 28.112659 79.842556 0.675749 0.403009 -1.069667 -0.073786 -0.030585 0.056772 0.097994 0.043319 -0.033157 0.005864 0.029149 0.065325 -0.063857 0.009123 0.054733 8.418461 7.515857 1.705088 -1.263084 9.050880 -2.706584 8.688647 0.008132 61 C 1.156654 10.982584 5.512914 0.660759 21.195178 0.22748986E+03 0.46028891E+04 7.126921 5.407253 0.037494 2.093547 0.999551 21.097734 58.483727 0.628080 0.481973 -1.013946 -0.033176 0.007567 0.038796 0.051605 -0.044255 0.053119 -0.078479 -0.027520 0.079768 -0.066068 -0.058535 0.124603 8.356864 6.977307 0.029424 -1.770561 9.630302 4.271791 8.462981 0.000359 62 C 4.936759 1.889626 10.631939 -0.160186 25.329572 0.35969890E+03 0.80899309E+04 7.461195 6.217443 0.109138 2.039423 0.998817 28.112685 79.842599 0.675748 0.403010 -1.069667 0.010408 0.079189 0.056773 0.097992 -0.009038 0.021663 0.025791 -0.089601 0.065319 -0.063858 0.009118 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0.14140926E+05 8.487397 7.470771 0.238273 2.122533 0.997102 28.076988 74.392074 0.691100 0.362180 -1.136805 0.002068 0.014157 0.039922 0.042408 0.034500 -0.089977 0.026131 -0.048902 -0.109338 -0.123347 0.049338 0.074009 9.041163 7.569941 2.597457 1.602924 12.416307 1.916956 7.137239 0.001177 154 O 9.748730 7.039016 13.900603 -0.564029 38.767153 0.50844405E+03 0.12058527E+05 9.126774 6.948113 0.387440 2.161833 0.998904 27.699778 72.421485 0.725326 0.356059 -1.140847 -0.019285 -0.032043 -0.011123 0.039018 0.004964 -0.012918 0.025338 0.105496 0.115109 -0.077999 0.026463 0.051536 11.150171 13.158672 2.316683 7.009125 6.484748 1.808994 13.807092 0.053623 155 O 9.423992 2.985483 11.450250 -0.186600 32.059745 0.43188741E+03 0.98605993E+04 8.231223 6.521743 -0.216001 2.027392 0.998920 23.658559 61.240613 0.726416 0.369308 -1.127356 0.185236 -0.106949 -0.000002 0.213893 0.024819 -0.072502 -0.125577 -0.028669 0.063874 -0.125360 -0.039307 0.164667 9.802982 8.340858 2.134540 -3.104103 10.805754 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23.658558 61.240610 0.726416 0.369308 -1.127356 -0.185236 0.106949 0.000002 0.213893 0.024819 -0.072502 -0.125577 -0.028669 0.063875 -0.125360 -0.039307 0.164667 9.802982 8.340858 2.134541 -3.104103 10.805754 -5.376514 10.262335 0.001850 162 O 2.126491 9.654158 3.816750 -0.186600 32.059999 0.43189178E+03 0.98607343E+04 8.231300 6.521803 -0.216008 2.027391 0.998920 23.658648 61.241159 0.726407 0.369310 -1.127353 0.185236 0.106949 -0.000002 0.213893 -0.024819 -0.072502 0.125578 -0.028668 0.063868 -0.125361 -0.039306 0.164666 9.803075 8.340907 -2.134572 -3.104139 10.805866 5.376566 10.262452 0.001850 163 O -0.000000 5.970966 3.816750 -0.186632 32.061157 0.43191101E+03 0.98612794E+04 8.231426 6.521889 -0.215683 2.027469 0.998922 23.659314 61.243134 0.726412 0.369304 -1.127358 0.000000 -0.213905 -0.000000 0.213905 -0.000000 0.144994 0.000000 0.057370 0.063879 -0.125337 -0.039332 0.164669 9.803224 12.038346 0.000009 6.208374 7.108777 -0.000008 10.262550 0.001850 164 O 9.423992 2.985483 3.816750 -0.186600 32.059744 0.43188738E+03 0.98605984E+04 8.231222 6.521743 -0.216002 2.027392 0.998920 23.658559 61.240611 0.726416 0.369307 -1.127356 0.185236 -0.106949 0.000002 0.213893 0.024819 0.072502 0.125577 -0.028669 0.063875 -0.125360 -0.039307 0.164667 9.802982 8.340857 2.134540 3.104102 10.805754 5.376514 10.262335 0.001850 165 O 5.171008 2.985483 3.816750 -0.186600 32.059995 0.43189150E+03 0.98607265E+04 8.231299 6.521800 -0.216008 2.027391 0.998920 23.658647 61.241154 0.726407 0.369310 -1.127353 -0.185236 -0.106949 -0.000002 0.213893 -0.024819 0.072502 -0.125578 -0.028668 0.063868 -0.125361 -0.039306 0.164666 9.803075 8.340904 -2.134575 3.104142 10.805866 -5.376568 10.262454 0.001850 166 O 7.297500 6.668675 3.816750 -0.186632 32.061160 0.43191105E+03 0.98612806E+04 8.231427 6.521890 -0.215684 2.027469 0.998922 23.659315 61.243139 0.726412 0.369304 -1.127358 -0.000000 0.213905 -0.000000 0.213905 -0.000000 -0.144994 -0.000000 0.057370 0.063879 -0.125337 -0.039331 0.164668 9.803225 12.038347 0.000009 -6.208375 7.108778 0.000007 10.262552 0.001850 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 5.998137 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= 111268 The rms potential error without charges in kcal/mol is= 5.77123 The rms potential error with partial charges in kcal/mol is= 0.42477 The RRMSE value at monopole order= 0.07360 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.41059 The RRMSE value at monopole order with cloud penetration is= 0.07114 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.64157 The RRMSE value at dipole order= 0.11117 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.62894 The RRMSE value at dipole order with cloud penetration= 0.10898 ****************************************************** 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.