64 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.521100 0.000000 0.000000 }, { -3.701564 9.271931 0.000000 }, { -1.412117 -1.929695 11.232602 }] Nd 3.247749 8.835809 0.103452 2.072492 Nd 1.159670 -1.493573 11.129150 2.072493 H 1.161309 4.544423 0.322376 0.131402 H -1.387847 6.943626 2.397037 0.136382 H 7.200670 3.055138 1.764642 0.142790 H -1.151106 4.672986 4.712077 0.131131 H -1.044201 5.360619 6.948488 0.117422 H 4.873313 7.166264 6.584551 0.132445 H 4.337365 7.241499 3.577584 0.311535 H 4.003209 5.846493 3.542763 0.312285 H 3.246110 2.797813 10.910226 0.131402 H 5.795266 0.398610 8.835565 0.136383 H -2.793251 4.287098 9.467960 0.142790 H 5.558525 2.669250 6.520525 0.131131 H 5.451620 1.981617 4.284114 0.117423 H -0.465894 0.175972 4.648051 0.132446 H 0.070054 0.100737 7.655018 0.311535 H 0.404210 1.495743 7.689839 0.312286 C -0.231164 2.291414 0.284185 0.676715 C -0.559140 3.617874 0.917704 -0.013643 C 0.339968 4.671876 0.784036 -0.140632 C 0.027297 5.918621 1.331063 0.005415 C 0.981592 7.061855 1.136739 0.637642 C -1.152539 6.092016 2.048827 -0.220594 C -1.972070 5.001246 2.245397 0.278238 C -1.712533 3.777944 1.659055 -0.205005 C -2.975802 5.523001 4.330168 0.164925 C -1.858669 5.179647 5.092862 -0.215933 C -1.798939 5.591706 6.418309 -0.090133 C -2.827533 6.336765 6.976569 -0.041897 C -2.725676 6.854110 8.363795 0.585149 C 5.579113 6.659795 6.202643 -0.188417 C 5.491631 6.247543 4.878319 0.216716 C 4.638583 5.050822 10.948417 0.676715 C 4.966559 3.724362 10.314898 -0.013643 C 4.067451 2.670360 10.448566 -0.140632 C 4.380122 1.423615 9.901539 0.005416 C 3.425827 0.280381 10.095863 0.637642 C 5.559958 1.250220 9.183775 -0.220594 C 6.379489 2.340990 8.987205 0.278238 C 6.119952 3.564292 9.573547 -0.205004 C 7.383221 1.819235 6.902434 0.164925 C 6.266088 2.162589 6.139740 -0.215933 C 6.206358 1.750530 4.814293 -0.090133 C 7.234952 1.005471 4.256033 -0.041897 C 7.133095 0.488126 2.868807 0.585149 C -1.171694 0.682441 5.029959 -0.188417 C -1.084212 1.094693 6.354283 0.216716 N 4.340864 6.491259 4.096530 -0.736144 N 0.066555 0.850977 7.136072 -0.736145 O 2.212773 6.841974 1.240079 -0.584648 O -3.624342 7.639367 8.817593 -0.624453 O -0.474286 0.205259 11.094441 -0.674046 O 8.388796 1.436104 0.211173 -0.695872 O 0.517166 8.217863 0.862664 -0.752890 O 6.378476 5.136131 3.009214 -0.217370 O -1.736294 6.538412 9.095038 -0.651007 O 2.194646 0.500262 9.992523 -0.584649 O 8.031761 -0.297131 2.415009 -0.624453 O 4.881705 7.136977 0.138161 -0.674046 O -3.981377 5.906132 11.021429 -0.695872 O 3.890253 -0.875627 10.369938 -0.752891 O -1.971057 2.206105 8.223388 -0.217370 O 6.143713 0.803824 2.137564 -0.651007 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 Nd 3.247749 8.835809 0.103452 2.072492 136.771681 0.32537695E+04 0.11309813E+06 17.320144 15.176112 2.574084 2.457376 0.999629 85.489232 207.153267 0.663853 0.265439 -1.332401 -0.000080 0.027029 0.026702 0.037994 0.044366 0.023977 0.012517 0.015067 0.096868 -0.061551 0.004370 0.057181 19.514025 21.249790 0.684599 1.055311 22.138154 -0.506355 15.154131 -0.000087 2 Nd 1.159670 -1.493573 11.129150 2.072493 136.771656 0.32537686E+04 0.11309810E+06 17.320141 15.176109 2.574083 2.457376 0.999629 85.489229 207.153250 0.663853 0.265439 -1.332401 0.000080 -0.027028 -0.026702 0.037994 0.044366 0.023977 0.012517 0.015069 0.096870 -0.061551 0.004370 0.057181 19.514022 21.249786 0.684597 1.055310 22.138152 -0.506354 15.154128 -0.000095 3 H 1.161309 4.544423 0.322376 0.131402 1.097026 0.82374979E+01 0.81844578E+02 1.787257 1.703163 -1.143857 2.344531 0.996642 3.569941 10.208880 0.466835 1.320530 -0.700109 0.036206 -0.007014 -0.021767 0.042824 0.000911 -0.011330 0.002050 0.015240 -0.000665 -0.010115 -0.005656 0.015771 1.815971 2.190075 -0.055325 -0.352024 1.636834 0.122595 1.621004 0.000029 4 H -1.387847 6.943626 2.397037 0.136382 1.196648 0.94943166E+01 0.97466795E+02 1.887104 1.825197 -1.173622 2.335808 0.995255 3.567395 10.275112 0.453446 1.315792 -0.702707 -0.010706 0.033142 0.013731 0.037437 -0.002232 -0.003724 0.013490 -0.000060 -0.034178 -0.019007 0.004286 0.014721 1.896822 1.672341 -0.164711 -0.177724 2.271363 0.241614 1.746761 0.000039 5 H 7.200670 3.055138 1.764642 0.142790 1.012014 0.75663875E+01 0.74782130E+02 1.790159 1.703814 -1.447708 2.206895 0.992016 3.862730 11.607600 0.430735 1.438756 -0.674395 -0.023343 -0.027470 0.002642 0.036145 0.003824 -0.004671 -0.000550 0.006975 -0.021030 -0.008470 -0.001419 0.009888 1.832680 1.706755 0.412023 -0.123967 2.207385 -0.095054 1.583899 0.000012 6 H -1.151106 4.672986 4.712077 0.131131 1.151057 0.88363169E+01 0.88524648E+02 1.795705 1.726167 -0.976615 2.422977 0.998210 3.411496 9.504466 0.483490 1.264520 -0.714318 0.032299 -0.023064 -0.007905 0.040468 -0.013433 0.003831 0.005965 0.022042 -0.007643 -0.019093 0.000402 0.018691 1.810774 1.859604 -0.349201 -0.316991 1.727448 0.209089 1.845272 0.000036 7 H -1.044201 5.360619 6.948488 0.117422 1.193488 0.91162301E+01 0.91402996E+02 1.788647 1.714862 -0.961220 2.422369 0.998224 3.377641 9.201587 0.504994 1.209691 -0.727341 0.032999 -0.011334 0.021408 0.040935 -0.013891 0.003394 0.003993 0.018136 -0.003385 -0.017622 0.000402 0.017220 1.793074 1.946577 -0.167809 0.386209 1.539662 -0.089945 1.892982 0.000047 8 H 4.873313 7.166264 6.584551 0.132445 1.308629 0.10357421E+02 0.10892515E+03 2.016439 1.915823 -1.319118 2.266433 0.993235 3.734316 10.971709 0.438267 1.328894 -0.699298 -0.026304 0.021217 0.015724 0.037274 -0.007986 -0.006364 0.003978 0.008006 -0.008168 -0.007573 -0.006147 0.013720 2.046798 2.083870 -0.492804 -0.247681 2.063172 0.301884 1.993352 0.000036 9 H 4.337365 7.241499 3.577584 0.311535 0.606714 0.39281207E+01 0.33540810E+02 1.369759 1.301349 -1.413714 2.300082 0.995669 3.084091 9.124754 0.443694 1.616717 -0.643572 -0.000620 0.016957 -0.015435 0.022938 0.006222 0.019916 0.000291 -0.004491 -0.003226 -0.022046 0.002258 0.019789 1.402713 1.139168 -0.134647 0.126134 1.752665 -0.294662 1.316306 0.000003 10 H 4.003209 5.846493 3.542763 0.312285 0.736090 0.50361594E+01 0.44485252E+02 1.422237 1.373562 -1.089507 2.473935 0.999468 2.657493 7.293117 0.493584 1.404845 -0.685645 -0.016285 -0.018685 -0.018922 0.031183 0.005438 0.026250 -0.002874 -0.028071 -0.011496 -0.035255 0.015973 0.019282 1.433256 1.408540 0.175586 0.214265 1.511012 0.203223 1.380217 0.000028 11 H 3.246110 2.797813 10.910226 0.131402 1.097025 0.82374926E+01 0.81844512E+02 1.787256 1.703162 -1.143857 2.344531 0.996642 3.569940 10.208876 0.466835 1.320530 -0.700109 -0.036206 0.007014 0.021767 0.042824 0.000911 -0.011330 0.002050 0.015240 -0.000665 -0.010115 -0.005656 0.015771 1.815970 2.190074 -0.055325 -0.352024 1.636834 0.122595 1.621003 0.000028 12 H 5.795266 0.398610 8.835565 0.136383 1.196647 0.94943056E+01 0.97466648E+02 1.887102 1.825196 -1.173621 2.335808 0.995255 3.567393 10.275102 0.453447 1.315791 -0.702707 0.010706 -0.033142 -0.013731 0.037437 -0.002232 -0.003724 0.013490 -0.000060 -0.034178 -0.019007 0.004286 0.014721 1.896820 1.672340 -0.164711 -0.177723 2.271360 0.241613 1.746759 0.000038 13 H -2.793251 4.287098 9.467960 0.142790 1.012014 0.75663916E+01 0.74782178E+02 1.790159 1.703814 -1.447708 2.206895 0.992016 3.862731 11.607602 0.430735 1.438755 -0.674395 0.023343 0.027470 -0.002642 0.036145 0.003824 -0.004671 -0.000550 0.006975 -0.021030 -0.008470 -0.001419 0.009888 1.832680 1.706756 0.412023 -0.123967 2.207385 -0.095054 1.583899 0.000012 14 H 5.558525 2.669250 6.520525 0.131131 1.151057 0.88363169E+01 0.88524647E+02 1.795705 1.726167 -0.976615 2.422977 0.998210 3.411496 9.504466 0.483490 1.264520 -0.714318 -0.032299 0.023064 0.007905 0.040468 -0.013433 0.003831 0.005965 0.022042 -0.007643 -0.019093 0.000402 0.018691 1.810774 1.859604 -0.349201 -0.316991 1.727448 0.209089 1.845272 0.000036 15 H 5.451620 1.981617 4.284114 0.117423 1.193486 0.91162185E+01 0.91402851E+02 1.788645 1.714861 -0.961218 2.422370 0.998224 3.377639 9.201580 0.504995 1.209691 -0.727341 -0.032999 0.011334 -0.021408 0.040935 -0.013891 0.003394 0.003993 0.018136 -0.003385 -0.017622 0.000402 0.017220 1.793072 1.946575 -0.167809 0.386208 1.539661 -0.089945 1.892980 0.000047 16 H -0.465894 0.175972 4.648051 0.132446 1.308629 0.10357429E+02 0.10892527E+03 2.016439 1.915823 -1.319118 2.266433 0.993235 3.734318 10.971718 0.438267 1.328894 -0.699298 0.026304 -0.021217 -0.015724 0.037274 -0.007986 -0.006364 0.003978 0.008006 -0.008168 -0.007573 -0.006147 0.013720 2.046799 2.083871 -0.492805 -0.247681 2.063173 0.301884 1.993353 0.000036 17 H 0.070054 0.100737 7.655018 0.311535 0.606714 0.39281188E+01 0.33540788E+02 1.369758 1.301348 -1.413713 2.300083 0.995669 3.084090 9.124749 0.443694 1.616716 -0.643572 0.000620 -0.016957 0.015435 0.022938 0.006222 0.019916 0.000291 -0.004491 -0.003226 -0.022046 0.002258 0.019789 1.402712 1.139167 -0.134647 0.126134 1.752664 -0.294661 1.316305 0.000003 18 H 0.404210 1.495743 7.689839 0.312286 0.736089 0.50361472E+01 0.44485123E+02 1.422236 1.373561 -1.089506 2.473935 0.999468 2.657490 7.293110 0.493584 1.404847 -0.685645 0.016285 0.018685 0.018922 0.031183 0.005438 0.026250 -0.002874 -0.028071 -0.011495 -0.035255 0.015973 0.019282 1.433255 1.408539 0.175586 0.214265 1.511011 0.203222 1.380216 0.000028 19 C -0.231164 2.291414 0.284185 0.676715 22.235507 0.23130735E+03 0.47473128E+04 7.510291 5.559379 -0.361925 1.954289 0.998619 22.166700 63.960603 0.595598 0.501065 -0.994062 0.009430 -0.059936 -0.053163 0.080669 0.009602 0.006645 -0.064187 0.014258 0.305736 -0.083827 -0.040709 0.124536 8.832369 9.663459 -0.496983 -2.000011 10.988494 2.348137 5.845154 0.000037 20 C -0.559140 3.617874 0.917704 -0.013643 36.157880 0.44641875E+03 0.10531821E+05 9.571260 7.080165 -0.102212 1.973574 0.999046 27.566129 78.574406 0.616552 0.421091 -1.064582 -0.023928 0.047990 0.021288 0.057696 0.011527 -0.002349 -0.010265 0.030015 -0.001678 -0.022443 0.001658 0.020785 11.594408 10.020898 -0.193472 -3.295074 16.184394 3.708830 8.577933 0.000027 21 C 0.339968 4.671876 0.784036 -0.140632 34.310740 0.46933577E+03 0.11300929E+05 9.303989 7.340509 -0.084792 1.940614 0.999384 30.403706 89.842962 0.590848 0.430527 -1.050361 -0.019141 0.000629 0.005040 0.019804 -0.016767 0.001127 -0.009567 0.048585 0.108898 -0.048582 0.010794 0.037788 10.529313 9.644211 2.091713 -1.650216 15.350642 2.141123 6.593086 0.000058 22 C 0.027297 5.918621 1.331063 0.005415 36.857757 0.43543574E+03 0.10179764E+05 9.627883 6.956711 -0.052935 1.995799 0.999008 26.960435 75.787721 0.628604 0.416788 -1.070377 -0.038469 -0.030694 0.011249 0.050483 -0.016913 0.018016 -0.003894 0.013707 0.016677 -0.023232 -0.005448 0.028680 11.776626 13.017140 4.525096 -3.118378 15.209075 0.445925 7.103662 0.000020 23 C 0.981592 7.061855 1.136739 0.637642 24.099817 0.24400975E+03 0.50322191E+04 7.758882 5.582369 -0.091254 2.034115 0.999470 22.029860 61.965508 0.620144 0.478918 -1.013987 0.028303 0.061095 0.018488 0.069825 -0.031086 0.002799 0.060551 -0.024247 0.374967 -0.102657 -0.041411 0.144067 9.418787 12.280228 2.892547 0.360083 11.312267 -1.456809 4.663866 0.000026 24 C -1.152539 6.092016 2.048827 -0.220594 33.531388 0.49056958E+03 0.11946267E+05 9.117961 7.468212 -0.127889 1.921342 0.998697 31.297529 93.075307 0.589944 0.426348 -1.052691 0.025986 0.019311 -0.014162 0.035338 -0.034776 0.027905 0.017136 0.008910 0.045414 -0.056515 0.019429 0.037086 10.086626 11.366383 1.925724 -4.254079 10.480442 -0.373677 8.413054 0.000044 25 C -1.972070 5.001246 2.245397 0.278238 31.251673 0.36477474E+03 0.82273806E+04 8.917713 6.585676 -0.107183 1.994224 0.999691 25.071728 71.151488 0.609063 0.445869 -1.043676 -0.066315 0.008246 0.031510 0.073882 -0.008849 -0.026926 0.004146 0.056779 -0.014276 -0.027358 -0.019217 0.046575 10.773932 9.480128 -0.138072 -5.169963 11.150395 2.586905 11.691273 0.000013 26 C -1.712533 3.777944 1.659055 -0.205005 35.759053 0.49641022E+03 0.12146186E+05 9.627805 7.581006 -0.266851 1.884792 0.997793 31.197863 93.549062 0.576584 0.434154 -1.046040 0.018133 -0.019849 -0.026794 0.037956 0.012217 0.024136 -0.031178 0.027600 0.032991 -0.048658 0.009862 0.038796 11.083778 9.529414 -0.743133 -3.928778 13.587233 3.519745 10.134686 0.000034 27 C -2.975802 5.523001 4.330168 0.164925 32.348852 0.39487469E+03 0.90284920E+04 8.886099 6.697666 0.127732 2.050291 0.999846 26.001510 72.806893 0.628827 0.426009 -1.062191 0.016122 -0.057279 -0.085705 0.104337 0.022334 0.016712 0.009579 0.006342 0.153467 -0.048287 -0.008930 0.057217 10.477771 9.381188 -3.280897 -1.542573 6.895793 2.520086 15.156331 0.000014 28 C -1.858669 5.179647 5.092862 -0.215933 34.290385 0.49037952E+03 0.11898822E+05 9.131136 7.384335 0.009177 1.955687 0.999553 31.217401 91.618481 0.605359 0.416986 -1.062256 0.010622 -0.003888 0.036180 0.037907 -0.024137 -0.004181 0.009832 0.012679 -0.046408 -0.022366 -0.012081 0.034447 10.040329 7.855178 -2.040711 0.107662 6.846019 2.023167 15.419791 0.000035 29 C -1.798939 5.591706 6.418309 -0.090133 32.103925 0.43216893E+03 0.10183982E+05 8.843997 7.002868 -0.023973 1.963026 0.999593 29.558467 86.143135 0.610819 0.425529 -1.054424 -0.015580 -0.004291 -0.024598 0.029432 -0.008531 0.012930 -0.003314 0.008521 -0.039915 -0.018917 -0.002094 0.021011 9.783961 7.809475 -2.191398 -0.335551 7.185680 2.889569 14.356728 0.000058 30 C -2.827533 6.336765 6.976569 -0.041897 37.911326 0.45800239E+03 0.10865959E+05 9.831455 7.152152 -0.040559 1.987257 0.999285 27.939447 79.657262 0.616409 0.418829 -1.066856 -0.008048 -0.006105 -0.046103 0.047197 -0.016096 0.007153 0.001005 0.018884 -0.012001 -0.018135 -0.003807 0.021942 11.762838 8.822196 -2.416323 1.185914 8.028612 3.697363 18.437706 0.000021 31 C -2.725676 6.854110 8.363795 0.585149 23.627229 0.26529550E+03 0.55954243E+04 7.677053 5.820479 -0.075087 2.022505 0.999685 23.113208 66.078890 0.606435 0.478871 -1.012448 0.008620 0.020975 0.043686 0.049221 0.045782 -0.029795 -0.065035 -0.018461 -0.236010 -0.106808 -0.004771 0.111579 8.989481 6.791590 -1.455517 1.304614 6.844028 2.404322 13.332826 0.000016 32 C 5.579113 6.659795 6.202643 -0.188417 36.502880 0.48117775E+03 0.11675186E+05 9.670212 7.409683 -0.145617 1.916143 0.998828 31.167868 92.888341 0.589960 0.427883 -1.050474 0.018596 0.015326 0.022409 0.032906 -0.000141 -0.013433 -0.013340 -0.016040 -0.092712 -0.037814 0.010745 0.027068 11.004061 8.989432 -2.401083 2.203883 7.443064 2.163998 16.579687 0.000053 33 C 5.491631 6.247543 4.878319 0.216716 32.406988 0.36445533E+03 0.81961838E+04 8.978408 6.484015 -0.060873 2.003479 0.999413 25.307910 71.086206 0.629599 0.432589 -1.054443 -0.124008 0.035868 -0.036848 0.134247 -0.003712 0.057847 -0.008873 -0.006303 -0.029720 -0.062435 0.006748 0.055687 10.586954 10.311073 -3.180563 1.448010 6.936423 2.023778 14.513367 0.000017 34 C 4.638583 5.050822 10.948417 0.676715 22.235498 0.23130724E+03 0.47473100E+04 7.510289 5.559378 -0.361925 1.954290 0.998619 22.166693 63.960576 0.595598 0.501065 -0.994062 -0.009430 0.059936 0.053163 0.080669 0.009602 0.006645 -0.064187 0.014258 0.305737 -0.083827 -0.040709 0.124536 8.832366 9.663457 -0.496983 -2.000010 10.988490 2.348136 5.845152 0.000037 35 C 4.966559 3.724362 10.314898 -0.013643 36.157893 0.44641895E+03 0.10531827E+05 9.571262 7.080167 -0.102212 1.973574 0.999046 27.566136 78.574432 0.616551 0.421091 -1.064582 0.023928 -0.047991 -0.021288 0.057696 0.011527 -0.002349 -0.010265 0.030015 -0.001679 -0.022443 0.001658 0.020785 11.594411 10.020900 -0.193472 -3.295075 16.184397 3.708831 8.577935 0.000028 36 C 4.067451 2.670360 10.448566 -0.140632 34.310745 0.46933585E+03 0.11300932E+05 9.303989 7.340510 -0.084792 1.940614 0.999384 30.403708 89.842969 0.590848 0.430527 -1.050361 0.019141 -0.000629 -0.005040 0.019804 -0.016767 0.001127 -0.009568 0.048585 0.108898 -0.048581 0.010794 0.037788 10.529314 9.644211 2.091713 -1.650215 15.350643 2.141123 6.593087 0.000058 37 C 4.380122 1.423615 9.901539 0.005416 36.857734 0.43543542E+03 0.10179755E+05 9.627880 6.956709 -0.052935 1.995799 0.999008 26.960423 75.787683 0.628604 0.416788 -1.070377 0.038469 0.030694 -0.011249 0.050483 -0.016913 0.018017 -0.003894 0.013707 0.016678 -0.023232 -0.005448 0.028680 11.776622 13.017136 4.525095 -3.118377 15.209070 0.445924 7.103660 0.000020 38 C 3.425827 0.280381 10.095863 0.637642 24.099811 0.24400969E+03 0.50322174E+04 7.758881 5.582368 -0.091253 2.034116 0.999470 22.029856 61.965492 0.620144 0.478918 -1.013987 -0.028303 -0.061095 -0.018488 0.069825 -0.031086 0.002799 0.060551 -0.024247 0.374967 -0.102657 -0.041411 0.144067 9.418785 12.280226 2.892546 0.360083 11.312265 -1.456809 4.663865 0.000025 39 C 5.559958 1.250220 9.183775 -0.220594 33.531380 0.49056947E+03 0.11946263E+05 9.117960 7.468211 -0.127888 1.921343 0.998697 31.297522 93.075277 0.589944 0.426348 -1.052691 -0.025986 -0.019311 0.014162 0.035338 -0.034776 0.027905 0.017136 0.008910 0.045414 -0.056515 0.019429 0.037086 10.086625 11.366381 1.925725 -4.254078 10.480440 -0.373677 8.413053 0.000044 40 C 6.379489 2.340990 8.987205 0.278238 31.251674 0.36477476E+03 0.82273814E+04 8.917713 6.585676 -0.107183 1.994224 0.999691 25.071729 71.151494 0.609063 0.445869 -1.043676 0.066315 -0.008246 -0.031510 0.073882 -0.008849 -0.026926 0.004146 0.056779 -0.014275 -0.027358 -0.019217 0.046575 10.773932 9.480129 -0.138073 -5.169963 11.150395 2.586906 11.691274 0.000012 41 C 6.119952 3.564292 9.573547 -0.205004 35.759051 0.49641019E+03 0.12146185E+05 9.627803 7.581005 -0.266849 1.884793 0.997793 31.197863 93.549057 0.576584 0.434154 -1.046040 -0.018133 0.019849 0.026794 0.037956 0.012217 0.024136 -0.031178 0.027600 0.032991 -0.048658 0.009862 0.038796 11.083776 9.529413 -0.743132 -3.928778 13.587230 3.519744 10.134684 0.000034 42 C 7.383221 1.819235 6.902434 0.164925 32.348852 0.39487468E+03 0.90284916E+04 8.886099 6.697666 0.127732 2.050291 0.999846 26.001509 72.806887 0.628827 0.426009 -1.062191 -0.016122 0.057279 0.085705 0.104337 0.022334 0.016712 0.009579 0.006342 0.153467 -0.048287 -0.008930 0.057217 10.477770 9.381188 -3.280897 -1.542573 6.895793 2.520086 15.156330 0.000014 43 C 6.266088 2.162589 6.139740 -0.215933 34.290374 0.49037935E+03 0.11898816E+05 9.131134 7.384334 0.009178 1.955687 0.999553 31.217395 91.618452 0.605359 0.416986 -1.062256 -0.010622 0.003888 -0.036180 0.037907 -0.024137 -0.004181 0.009832 0.012679 -0.046407 -0.022366 -0.012081 0.034447 10.040326 7.855176 -2.040711 0.107662 6.846017 2.023166 15.419785 0.000035 44 C 6.206358 1.750530 4.814293 -0.090133 32.103919 0.43216886E+03 0.10183980E+05 8.843996 7.002867 -0.023973 1.963026 0.999593 29.558462 86.143108 0.610819 0.425529 -1.054424 0.015580 0.004291 0.024598 0.029431 -0.008531 0.012930 -0.003314 0.008521 -0.039915 -0.018917 -0.002094 0.021011 9.783959 7.809473 -2.191398 -0.335551 7.185679 2.889569 14.356724 0.000058 45 C 7.234952 1.005471 4.256033 -0.041897 37.911307 0.45800216E+03 0.10865952E+05 9.831451 7.152149 -0.040557 1.987258 0.999285 27.939439 79.657219 0.616409 0.418829 -1.066856 0.008048 0.006105 0.046103 0.047197 -0.016096 0.007153 0.001005 0.018884 -0.012001 -0.018135 -0.003807 0.021942 11.762831 8.822192 -2.416322 1.185913 8.028608 3.697361 18.437693 0.000021 46 C 7.133095 0.488126 2.868807 0.585149 23.627225 0.26529545E+03 0.55954230E+04 7.677053 5.820478 -0.075087 2.022505 0.999685 23.113206 66.078885 0.606435 0.478871 -1.012448 -0.008620 -0.020975 -0.043686 0.049221 0.045782 -0.029795 -0.065035 -0.018461 -0.236010 -0.106808 -0.004771 0.111579 8.989480 6.791589 -1.455516 1.304614 6.844028 2.404322 13.332824 0.000016 47 C -1.171694 0.682441 5.029959 -0.188417 36.502884 0.48117782E+03 0.11675188E+05 9.670214 7.409684 -0.145618 1.916143 0.998828 31.167870 92.888352 0.589960 0.427883 -1.050474 -0.018596 -0.015326 -0.022408 0.032906 -0.000140 -0.013433 -0.013340 -0.016041 -0.092712 -0.037814 0.010745 0.027069 11.004062 8.989433 -2.401084 2.203883 7.443065 2.163999 16.579689 0.000053 48 C -1.084212 1.094693 6.354283 0.216716 32.406969 0.36445507E+03 0.81961766E+04 8.978405 6.484013 -0.060873 2.003480 0.999413 25.307900 71.086172 0.629599 0.432589 -1.054443 0.124008 -0.035868 0.036848 0.134247 -0.003711 0.057847 -0.008873 -0.006304 -0.029720 -0.062435 0.006748 0.055686 10.586950 10.311069 -3.180562 1.448008 6.936421 2.023778 14.513361 0.000017 49 N 4.340864 6.491259 4.096530 -0.736144 36.918741 0.57263587E+03 0.14252447E+05 9.123394 7.578274 -0.165443 1.915630 0.997828 33.223963 94.541107 0.654338 0.376091 -1.104673 0.160160 -0.043264 0.027328 0.168137 0.044881 0.220038 -0.033182 -0.211039 -0.016341 -0.287341 0.116018 0.171324 9.921403 11.056867 -1.974860 4.738888 8.517814 -1.427472 10.189528 0.000069 50 N 0.066555 0.850977 7.136072 -0.736145 36.918749 0.57263607E+03 0.14252453E+05 9.123397 7.578277 -0.165443 1.915630 0.997828 33.223961 94.541109 0.654337 0.376091 -1.104673 -0.160161 0.043264 -0.027328 0.168137 0.044881 0.220038 -0.033182 -0.211039 -0.016341 -0.287341 0.116018 0.171324 9.921406 11.056871 -1.974861 4.738889 8.517816 -1.427472 10.189531 0.000069 51 O 2.212773 6.841974 1.240079 -0.584648 37.141841 0.52505586E+03 0.12499079E+05 8.783882 7.031619 0.716140 2.285186 0.997437 27.343024 70.622448 0.728614 0.353131 -1.148135 -0.012735 -0.044364 0.068842 0.082883 -0.035848 0.021939 0.039754 0.130995 0.104092 -0.105838 0.041155 0.064683 10.262596 17.688954 1.426237 1.199814 7.342070 -0.210750 5.756766 0.000037 52 O -3.624342 7.639367 8.817593 -0.624453 37.041830 0.61486452E+03 0.15278059E+05 8.841091 7.713247 0.352973 2.144804 0.996621 28.892159 77.089485 0.679346 0.362849 -1.136509 -0.013736 -0.008229 -0.066245 0.068153 -0.018051 -0.056189 -0.008634 -0.068331 -0.180621 -0.096716 0.027671 0.069045 9.642048 8.237047 -3.222623 -1.602866 10.412307 1.911547 10.276790 0.000047 53 O -0.474286 0.205259 11.094441 -0.674046 47.765145 0.66646289E+03 0.16943408E+05 10.567057 8.081100 0.119418 2.057725 0.995868 29.875303 81.352802 0.655670 0.367448 -1.129844 -0.076953 0.075096 -0.080733 0.134458 -0.006393 -0.025452 -0.041038 0.063747 0.124824 -0.070876 0.005114 0.065762 12.542604 18.568776 -5.042020 -4.784787 10.581585 2.309295 8.477450 0.000053 54 O 8.388796 1.436104 0.211173 -0.695872 47.946825 0.77275969E+03 0.20412159E+05 10.593515 8.772516 -0.093297 1.972060 0.996358 31.082426 86.634307 0.620907 0.373452 -1.123844 0.047573 0.083695 0.028345 0.100357 0.037976 0.012959 -0.049426 0.034792 0.193902 -0.089648 0.006597 0.083051 11.867605 12.409931 5.661460 -0.605131 15.567603 -0.292638 7.625281 0.000054 55 O 0.517166 8.217863 0.862664 -0.752890 48.827059 0.77380438E+03 0.20417344E+05 10.672377 8.699353 0.073878 2.011179 0.997839 31.920936 88.506881 0.632942 0.366753 -1.130562 0.034198 -0.065538 0.059350 0.094801 -0.028579 0.016169 0.007227 -0.108519 0.251909 -0.104920 0.019195 0.085725 12.140865 11.040240 -1.275138 2.220795 17.140009 -3.715622 8.242347 0.000056 56 O 6.378476 5.136131 3.009214 -0.217370 28.837375 0.34334689E+03 0.73735660E+04 7.563806 5.705696 0.418867 2.260466 0.999136 22.719354 56.320796 0.802133 0.355562 -1.142505 0.127227 0.030200 0.063172 0.145222 -0.018691 -0.078941 0.053894 0.073025 0.308914 -0.102226 -0.053450 0.155676 9.206455 7.874530 -1.362475 -4.224945 5.330119 2.581624 14.414717 0.000036 57 O -1.736294 6.538412 9.095038 -0.651007 38.069482 0.63196078E+03 0.15840692E+05 9.036472 7.836502 0.321712 2.118397 0.997175 29.697997 80.077516 0.670558 0.364406 -1.133158 0.003798 -0.021752 -0.071794 0.075113 0.039685 0.037865 -0.063488 -0.004067 -0.061858 -0.097617 0.034122 0.063494 9.952990 10.083399 0.001287 4.318844 7.446962 -0.121313 12.328608 0.000059 58 O 2.194646 0.500262 9.992523 -0.584649 37.141845 0.52505594E+03 0.12499081E+05 8.783883 7.031619 0.716140 2.285186 0.997437 27.343026 70.622454 0.728613 0.353131 -1.148135 0.012735 0.044364 -0.068842 0.082883 -0.035848 0.021939 0.039754 0.130995 0.104092 -0.105838 0.041155 0.064683 10.262597 17.688955 1.426237 1.199814 7.342071 -0.210750 5.756766 0.000037 59 O 8.031761 -0.297131 2.415009 -0.624453 37.041863 0.61486522E+03 0.15278081E+05 8.841097 7.713252 0.352972 2.144803 0.996621 28.892170 77.089534 0.679346 0.362849 -1.136509 0.013736 0.008229 0.066245 0.068153 -0.018051 -0.056189 -0.008634 -0.068331 -0.180620 -0.096716 0.027671 0.069045 9.642055 8.237052 -3.222626 -1.602867 10.412315 1.911548 10.276798 0.000047 60 O 4.881705 7.136977 0.138161 -0.674046 47.765113 0.66646238E+03 0.16943391E+05 10.567051 8.081097 0.119419 2.057725 0.995868 29.875293 81.352761 0.655670 0.367448 -1.129844 0.076953 -0.075095 0.080733 0.134458 -0.006393 -0.025451 -0.041038 0.063747 0.124824 -0.070876 0.005114 0.065762 12.542597 18.568766 -5.042016 -4.784784 10.581579 2.309294 8.477446 0.000053 61 O -3.981377 5.906132 11.021429 -0.695872 47.946837 0.77275997E+03 0.20412169E+05 10.593517 8.772517 -0.093297 1.972060 0.996358 31.082431 86.634324 0.620907 0.373452 -1.123844 -0.047573 -0.083695 -0.028345 0.100357 0.037976 0.012959 -0.049426 0.034792 0.193902 -0.089648 0.006597 0.083051 11.867607 12.409932 5.661460 -0.605131 15.567605 -0.292638 7.625282 0.000054 62 O 3.890253 -0.875627 10.369938 -0.752891 48.827055 0.77380430E+03 0.20417341E+05 10.672376 8.699352 0.073877 2.011179 0.997839 31.920935 88.506875 0.632942 0.366753 -1.130562 -0.034198 0.065538 -0.059350 0.094801 -0.028579 0.016169 0.007227 -0.108519 0.251909 -0.104920 0.019195 0.085725 12.140864 11.040239 -1.275138 2.220794 17.140007 -3.715622 8.242347 0.000056 63 O -1.971057 2.206105 8.223388 -0.217370 28.837376 0.34334692E+03 0.73735668E+04 7.563806 5.705696 0.418867 2.260466 0.999136 22.719356 56.320800 0.802133 0.355562 -1.142505 -0.127227 -0.030201 -0.063172 0.145223 -0.018692 -0.078941 0.053894 0.073025 0.308914 -0.102227 -0.053450 0.155677 9.206455 7.874530 -1.362475 -4.224945 5.330119 2.581624 14.414716 0.000036 64 O 6.143713 0.803824 2.137564 -0.651007 38.069467 0.63196048E+03 0.15840682E+05 9.036469 7.836500 0.321713 2.118397 0.997175 29.697992 80.077495 0.670558 0.364406 -1.133158 -0.003798 0.021752 0.071794 0.075113 0.039685 0.037865 -0.063488 -0.004067 -0.061858 -0.097616 0.034122 0.063494 9.952987 10.083397 0.001286 4.318842 7.446960 -0.121313 12.328602 0.000058 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.002044 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= 27050 The rms potential error without charges in kcal/mol is= 10.65269 The rms potential error with partial charges in kcal/mol is= 1.54126 The RRMSE value at monopole order= 0.14468 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.54279 The RRMSE value at monopole order with cloud penetration is= 0.14483 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.69448 The RRMSE value at dipole order= 0.06519 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.68334 The RRMSE value at dipole order with cloud penetration= 0.06415 ****************************************************** 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.