116 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.632000 0.000000 0.000000 }, { -1.642054 13.420316 0.000000 }, { -1.642054 -1.467567 13.339832 }] Ni 4.831946 8.616145 4.304630 0.517165 Ni 0.515946 3.336604 9.035202 0.516711 H 3.182875 7.882670 1.784870 0.088293 H 1.641814 6.660038 12.812909 0.112022 H 5.120669 8.684062 13.286473 0.117584 H 6.573957 9.836572 2.237090 0.087481 H 2.769991 8.301514 10.969344 0.113662 H 3.418471 6.893763 10.907981 0.121646 H 3.670583 10.175445 6.671250 0.086093 H 3.634535 10.144103 9.017726 0.116748 H 5.895778 6.779670 8.956363 0.116957 H 6.004324 6.961383 6.645904 0.088396 H 4.824952 9.240897 11.116082 0.108869 H 5.472898 7.833440 11.052051 0.101707 H 6.481017 11.040586 5.309253 0.088294 H -0.609922 -0.055016 5.318591 0.112020 H 4.543223 -0.304405 3.254919 0.117585 H 3.089935 10.804745 3.317616 0.087481 H 6.893901 1.956994 3.888561 0.113661 H 6.245421 1.864046 5.294579 0.121646 H 5.993309 6.434234 2.495883 0.086093 H 6.029357 4.098402 2.270439 0.116749 H 3.768114 3.791483 5.621405 0.116957 H 3.659568 6.107957 5.693440 0.088397 H 4.838940 1.913862 2.938765 0.108869 H 4.190994 1.823598 4.344783 0.101707 H 2.165017 4.070079 11.554962 0.088298 H 3.706078 5.292711 0.526923 0.112024 H 0.227223 3.268687 0.053359 0.117588 H -1.226065 2.116177 11.102742 0.087484 H 2.577901 3.651235 2.370488 0.113655 H 1.929421 5.058986 2.431851 0.121643 H 1.677309 1.777304 6.668582 0.086084 H 1.713357 1.808646 4.322106 0.116742 H -0.547886 5.173079 4.383469 0.116945 H -0.656432 4.991366 6.693928 0.088388 H 0.522940 2.711852 2.223750 0.108871 H -0.125006 4.119309 2.287781 0.101704 H -1.133125 0.912163 8.030579 0.088296 H 5.957814 12.007765 8.021241 0.112020 H 0.804669 12.257154 10.084913 0.117587 H 2.257957 1.148004 10.022216 0.087482 H -1.546009 9.995755 9.451271 0.113656 H -0.897529 10.088703 8.045253 0.121644 H -0.645417 5.518515 10.843949 0.086083 H -0.681465 7.854347 11.069393 0.116741 H 1.579778 8.161266 7.718427 0.116945 H 1.688324 5.844792 7.646392 0.088386 H 0.508952 10.038887 10.401067 0.108871 H 1.156898 10.129151 8.995049 0.101704 C 3.928520 8.342454 1.399348 0.057443 C 3.994602 8.485876 0.034684 -0.219911 C 3.409846 7.678451 12.790231 0.159035 C 6.016535 9.667037 0.301480 -0.231428 C 5.903174 9.474107 1.664811 0.066971 C 3.505044 7.806709 11.282830 -0.230272 C 5.479030 7.609993 7.130140 0.060793 C 5.422658 7.505973 8.514815 -0.201966 C 4.747051 8.437442 9.245838 0.163327 C 4.108112 9.445104 8.540160 -0.241905 C 4.152344 9.469777 7.144814 0.072682 C 4.702134 8.375384 10.749237 -0.231141 C 1.680112 8.263719 4.603576 0.434002 C 5.735372 11.474075 4.894384 0.057437 C 7.311344 -0.574077 4.901054 -0.219907 C 6.254046 0.078893 4.308766 0.159016 C 3.647357 12.710207 3.697801 -0.231431 C 3.760718 11.333955 3.740489 0.066962 C 6.158848 1.591279 4.346117 -0.230273 C 4.184862 5.697553 4.995767 0.060780 C 4.241234 4.309808 4.947744 -0.201967 C 4.916841 3.685029 3.941920 0.163317 C 5.555780 4.496666 3.017470 -0.241914 C 5.511548 5.886342 3.145532 0.072683 C 4.961758 2.183860 3.839204 -0.231142 C -0.648220 8.280453 4.622252 0.434002 C 1.419372 3.610295 11.940484 0.057401 C 2.995344 4.934440 -0.034684 -0.219931 C 1.938046 4.274298 0.549601 0.158936 C -0.668643 2.285712 13.038352 -0.231451 C -0.555282 2.478642 11.675021 0.066919 C 1.842848 4.146040 2.057002 -0.230266 C -0.131138 4.342756 6.209692 0.060940 C -0.074766 4.446776 4.825017 -0.201982 C 0.600841 3.515307 4.093994 0.163416 C 1.239780 2.507645 4.799672 -0.241838 C 1.195548 2.482972 6.195018 0.072675 C 0.645758 3.577365 2.590595 -0.231139 C 3.667780 3.689030 8.736256 0.433973 C -0.387480 0.478674 8.445448 0.057413 C -0.321398 -0.893490 8.438778 -0.219920 C -0.906154 11.873856 9.031066 0.158967 C 1.700535 -0.757458 9.642031 -0.231447 C 1.587174 0.618794 9.599343 0.066934 C -0.810956 10.361470 8.993715 -0.230265 C 1.163030 6.255196 8.344065 0.060954 C 1.106658 7.642941 8.392088 -0.201981 C 0.431051 8.267720 9.397912 0.163425 C -0.207888 7.456083 10.322362 -0.241830 C -0.163656 6.066407 10.194300 0.072675 C 0.386134 9.768889 9.500628 -0.231139 C 5.996112 3.672296 8.717580 0.433975 N 4.881549 8.809142 2.219748 -0.216022 N 4.832276 8.564897 6.440471 -0.208674 N 2.761824 8.505783 4.379467 -0.536056 N 4.782343 10.709629 4.340781 -0.216044 N 4.831616 6.487509 4.122008 -0.208682 N 6.902068 8.529689 4.406147 -0.536055 N 0.515946 7.846293 4.994433 -0.429792 N 0.466343 3.143607 11.120084 -0.216084 N 0.515616 3.387852 6.899361 -0.208486 N 2.586068 3.446966 8.960365 -0.536011 N 0.565549 1.243120 8.999051 -0.216048 N 0.516276 5.465240 9.217824 -0.208481 N -1.554176 3.423060 8.933685 -0.536014 N 4.831946 4.106456 8.345399 -0.429797 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 Ni 4.831946 8.616145 4.304630 0.517165 113.830111 0.17629361E+04 0.55188394E+05 19.226217 13.836954 0.899541 2.110651 0.991244 51.446364 138.632097 0.480418 0.407264 -1.140453 0.000000 -0.005891 0.005280 0.007911 0.000027 0.000029 -0.009173 0.183095 -0.187131 -0.070597 -0.052139 0.122736 25.439466 25.605918 -0.372716 -0.415960 25.417616 -0.557202 25.294864 1.605875 2 Ni 0.515946 3.336604 9.035202 0.516711 113.838160 0.17630757E+04 0.55194973E+05 19.228367 13.838427 0.899064 2.110427 0.991249 51.454377 138.665626 0.480334 0.407318 -1.140392 0.000000 0.005888 -0.005275 0.007905 0.000025 0.000029 -0.009166 0.183067 -0.187095 -0.070579 -0.052137 0.122716 25.442371 25.609079 -0.372860 -0.416123 25.420212 -0.557295 25.297822 1.605548 3 H 3.182875 7.882670 1.784870 0.088293 1.364146 0.10451537E+02 0.10971313E+03 2.029300 1.887404 -1.225067 2.282567 0.994460 3.864840 11.193878 0.456506 1.278147 -0.709038 -0.038014 -0.023102 0.017043 0.047636 0.016887 0.003454 -0.003564 0.022289 0.001559 -0.021529 0.001460 0.020070 2.096650 2.254479 0.490927 -0.445738 1.929943 -0.270731 2.105527 0.000771 4 H 1.641814 6.660038 12.812909 0.112022 1.267444 0.96651780E+01 0.99649240E+02 1.927462 1.809375 -1.426242 2.188555 0.992561 3.901884 11.257235 0.467696 1.270219 -0.709034 -0.023375 -0.011458 -0.019094 0.032284 0.012092 -0.003831 -0.000876 0.022089 0.019752 -0.019690 0.004808 0.014882 1.973809 2.057542 0.344748 0.522376 1.673688 0.191597 2.190199 0.000721 5 H 5.120669 8.684062 13.286473 0.117584 1.270106 0.95969762E+01 0.97112219E+02 1.828280 1.728608 -1.120269 2.336163 0.997101 3.469149 9.381892 0.518414 1.167588 -0.736495 0.026798 0.017498 -0.010797 0.033778 0.017626 0.004080 -0.000509 0.018986 0.017271 -0.023122 0.005112 0.018010 1.853731 1.953803 0.371128 -0.345681 1.590945 -0.209237 2.016445 0.000378 6 H 6.573957 9.836572 2.237090 0.087481 1.486971 0.11407797E+02 0.12165891E+03 2.104276 1.937636 -1.271639 2.257516 0.994572 3.845704 11.005951 0.465361 1.234166 -0.719636 0.034072 0.020223 0.025891 0.047331 0.019782 0.001209 0.001175 0.018002 -0.000189 -0.021707 -0.000182 0.021889 2.190534 2.193358 0.299720 0.609184 1.820178 0.315799 2.558065 0.000939 7 H 2.769991 8.301514 10.969344 0.113662 0.967584 0.73410679E+01 0.71075638E+02 1.665689 1.618979 -0.915307 2.439724 0.997180 3.592003 10.237763 0.472487 1.338919 -0.695645 -0.014475 0.021870 -0.009384 0.027855 -0.004187 -0.003292 -0.006135 -0.003582 -0.022904 -0.011628 0.002419 0.009209 1.690714 1.953135 -0.279254 0.255211 1.489804 -0.221528 1.629203 0.000603 8 H 3.418471 6.893763 10.907981 0.121646 1.014868 0.80974359E+01 0.79774211E+02 1.679660 1.670543 -0.727172 2.527769 0.998716 3.501496 9.835436 0.481052 1.292406 -0.706839 0.007477 -0.025104 -0.010685 0.028289 0.000280 -0.004385 0.002945 -0.010466 -0.023946 -0.010531 0.000797 0.009734 1.676618 1.463979 0.133188 -0.027858 1.918894 0.209574 1.646981 0.000599 9 H 3.670583 10.175445 6.671250 0.086093 1.454446 0.11356703E+02 0.12124749E+03 2.090859 1.946827 -1.220439 2.275874 0.995315 3.885017 11.205686 0.458408 1.251509 -0.715537 -0.026340 0.036285 -0.022142 0.050007 -0.018598 0.001357 -0.001227 -0.015196 -0.004440 -0.019361 -0.001610 0.020971 2.161060 1.934903 -0.361823 0.262437 2.381008 -0.566128 2.167268 0.000379 10 H 3.634535 10.144103 9.017726 0.116748 1.205839 0.93193319E+01 0.94306218E+02 1.819130 1.746739 -0.976288 2.401911 0.998302 3.513972 9.735045 0.493001 1.227729 -0.721960 -0.014918 0.021585 0.018594 0.032159 -0.014348 -0.002196 -0.000694 -0.014614 0.040644 -0.023012 0.009258 0.013754 1.831175 1.850676 -0.305901 -0.234779 1.928272 0.231808 1.714577 0.000508 11 H 5.895778 6.779670 8.956363 0.116957 1.096258 0.84461855E+01 0.85118145E+02 1.824402 1.751622 -1.428456 2.193316 0.992419 3.939396 11.643981 0.446163 1.362233 -0.689190 0.017090 -0.028737 0.013734 0.036146 -0.017995 -0.008376 -0.004473 -0.010346 0.029545 -0.026100 0.011444 0.014655 1.845725 1.808007 -0.382831 0.199388 2.009380 -0.244879 1.719788 0.000202 12 H 6.004324 6.961383 6.645904 0.088396 1.083218 0.79341087E+01 0.78735414E+02 1.817857 1.701601 -1.183628 2.302088 0.994063 3.909820 11.476618 0.451009 1.368512 -0.688238 0.030267 -0.032782 -0.021829 0.049672 -0.022699 -0.005430 0.001521 -0.007949 0.014159 -0.025741 0.003783 0.021958 1.895794 1.821097 -0.394567 -0.303061 1.975171 0.422334 1.891113 0.000672 13 H 4.824952 9.240897 11.116082 0.108869 1.138495 0.90598924E+01 0.90922167E+02 1.758412 1.725064 -0.715415 2.529466 0.999415 3.414571 9.382023 0.495496 1.231740 -0.722275 -0.006741 0.022075 0.011734 0.025893 0.002091 -0.001498 0.002305 -0.004123 -0.013111 -0.005647 0.000257 0.005390 1.755796 1.495558 0.146130 -0.031445 2.003634 0.175002 1.768196 0.000047 14 H 5.472898 7.833440 11.052051 0.101707 1.146628 0.90854475E+01 0.91941726E+02 1.797472 1.746457 -1.119335 2.334375 0.995300 3.736605 10.569919 0.480772 1.258928 -0.712883 0.011165 -0.023945 0.007000 0.027332 -0.005359 0.001349 -0.003448 -0.006435 -0.017918 -0.006882 -0.003193 0.010075 1.811102 2.148395 -0.327537 0.042422 1.568278 -0.108902 1.716634 0.000072 15 H 6.481017 11.040586 5.309253 0.088294 1.364146 0.10451538E+02 0.10971317E+03 2.029301 1.887405 -1.225074 2.282565 0.994460 3.864842 11.193892 0.456506 1.278149 -0.709038 0.038014 -0.019468 0.021099 0.047636 0.001586 0.017164 -0.002182 0.009733 -0.036111 -0.021530 0.001460 0.020070 2.096651 2.254480 -0.496750 0.439240 2.162285 -0.245171 1.873189 0.000771 16 H -0.609922 -0.055016 5.318591 0.112020 1.267435 0.96651129E+01 0.99648610E+02 1.927473 1.809384 -1.426210 2.188574 0.992560 3.901887 11.257323 0.467687 1.270241 -0.709029 0.023376 0.017727 0.013477 0.032285 -0.005130 0.011601 0.001420 0.001228 -0.042828 -0.019690 0.004809 0.014882 1.973821 2.057553 0.481548 0.399807 2.142383 0.243161 1.721526 0.000721 17 H 4.543223 -0.304405 3.254919 0.117585 1.270100 0.95969192E+01 0.97111524E+02 1.828277 1.728604 -1.120264 2.336167 0.997101 3.469140 9.381870 0.518414 1.167591 -0.736495 -0.026799 0.012646 -0.016213 0.033778 0.002128 0.017967 0.001474 0.000963 -0.036795 -0.023122 0.005111 0.018011 1.853728 1.953800 -0.384193 0.331099 2.056842 -0.157982 1.550543 0.000378 18 H 3.089935 10.804745 3.317616 0.087481 1.486964 0.11407739E+02 0.12165813E+03 2.104269 1.937631 -1.271660 2.257507 0.994571 3.845700 11.005933 0.465362 1.234166 -0.719636 -0.034072 -0.023525 -0.022933 0.047331 -0.000962 0.019796 0.002115 0.009457 -0.025823 -0.021708 -0.000182 0.021890 2.190526 2.193349 0.572750 0.364536 2.480578 0.388450 1.897650 0.000940 19 H 6.893901 1.956994 3.888561 0.113661 0.967584 0.73410704E+01 0.71075668E+02 1.665690 1.618979 -0.915307 2.439723 0.997180 3.592005 10.237769 0.472487 1.338920 -0.695645 0.014475 0.011719 -0.020713 0.027855 -0.002814 -0.004522 -0.007428 0.008169 0.012349 -0.011628 0.002419 0.009209 1.690715 1.953135 0.284218 -0.249670 1.675697 -0.201078 1.443312 0.000603 20 H 6.245421 1.864046 5.294579 0.121646 1.014869 0.80974447E+01 0.79774322E+02 1.679661 1.670544 -0.727175 2.527767 0.998716 3.501498 9.835444 0.481052 1.292406 -0.706839 -0.007476 0.007875 0.026122 0.028289 -0.004389 -0.000201 0.001004 0.007175 0.028977 -0.010531 0.000797 0.009734 1.676619 1.463980 -0.042256 0.129343 1.604673 0.175006 1.961205 0.000599 21 H 5.993309 6.434234 2.495883 0.086093 1.454453 0.11356765E+02 0.12124833E+03 2.090866 1.946833 -1.220449 2.275869 0.995315 3.885024 11.205716 0.458407 1.251509 -0.715537 0.026340 0.025977 -0.033646 0.050007 0.003382 -0.018338 -0.002265 -0.005762 0.023862 -0.019361 -0.001609 0.020971 2.161067 1.934909 0.300432 -0.330957 2.292907 -0.575824 2.255385 0.000379 22 H 6.029357 4.098402 2.270439 0.116749 1.205844 0.93193848E+01 0.94306946E+02 1.819139 1.746747 -0.976293 2.401908 0.998302 3.513984 9.735108 0.492998 1.227734 -0.721959 0.014918 -0.016122 -0.023489 0.032159 -0.000614 -0.014502 0.000737 -0.027625 0.001613 -0.023012 0.009258 0.013754 1.831184 1.850685 -0.199921 -0.329742 1.666746 0.203037 1.976121 0.000509 23 H 3.768114 3.791483 5.621405 0.116957 1.096255 0.84461551E+01 0.85117775E+02 1.824400 1.751620 -1.428459 2.193315 0.992419 3.939391 11.643968 0.446162 1.362235 -0.689190 -0.017090 -0.016795 0.027063 0.036146 -0.006358 -0.018803 -0.003322 -0.020803 -0.001827 -0.026100 0.011444 0.014656 1.845723 1.808005 0.240056 -0.358730 1.776486 -0.270501 1.952679 0.000202 24 H 3.659568 6.107957 5.693440 0.088397 1.083213 0.79340724E+01 0.78734974E+02 1.817853 1.701598 -1.183629 2.302088 0.994063 3.909813 11.476597 0.451009 1.368514 -0.688238 -0.030267 0.018113 0.034973 0.049672 -0.002915 -0.023157 0.001821 -0.010687 0.005947 -0.025742 0.003783 0.021959 1.895790 1.821093 -0.258095 -0.425339 1.800301 0.403094 2.065974 0.000671 25 H 4.838940 1.913862 2.938765 0.108869 1.138495 0.90598931E+01 0.90922173E+02 1.758412 1.725064 -0.715416 2.529466 0.999415 3.414571 9.382022 0.495496 1.231739 -0.722275 0.006741 -0.009250 -0.023226 0.025893 -0.001718 0.001915 0.001313 0.004892 0.013933 -0.005647 0.000257 0.005390 1.755796 1.495558 -0.047236 0.141815 1.732968 0.145224 2.038862 0.000047 26 H 4.190994 1.823598 4.344783 0.101707 1.146625 0.90854119E+01 0.91941286E+02 1.797469 1.746455 -1.119334 2.334376 0.995300 3.736599 10.569901 0.480772 1.258929 -0.712883 -0.011165 -0.009576 0.023036 0.027332 0.001927 -0.005180 -0.004689 0.004846 0.015927 -0.006882 -0.003194 0.010076 1.811100 2.148392 0.077986 -0.320933 1.738533 -0.090171 1.546375 0.000072 27 H 2.165017 4.070079 11.554962 0.088298 1.364156 0.10451665E+02 0.10971519E+03 2.029337 1.887437 -1.225115 2.282549 0.994459 3.864893 11.194194 0.456493 1.278176 -0.709032 0.038013 0.023103 -0.017045 0.047637 0.016890 0.003455 -0.003563 0.022291 0.001565 -0.021533 0.001461 0.020072 2.096689 2.254522 0.490939 -0.445748 1.929978 -0.270737 2.105568 0.000772 28 H 3.706078 5.292711 0.526923 0.112024 1.267454 0.96652971E+01 0.99651050E+02 1.927494 1.809403 -1.426282 2.188539 0.992560 3.901937 11.257522 0.467684 1.270242 -0.709029 0.023374 0.011460 0.019094 0.032284 0.012094 -0.003831 -0.000876 0.022087 0.019752 -0.019691 0.004807 0.014883 1.973843 2.057576 0.344755 0.522389 1.673712 0.191602 2.190242 0.000721 29 H 0.227223 3.268687 0.053359 0.117588 1.270123 0.95971777E+01 0.97115167E+02 1.828331 1.728653 -1.120275 2.336165 0.997101 3.469184 9.382157 0.518393 1.167625 -0.736487 -0.026799 -0.017499 0.010798 0.033779 0.017627 0.004080 -0.000510 0.018986 0.017271 -0.023123 0.005112 0.018011 1.853783 1.953858 0.371142 -0.345696 1.590984 -0.209246 2.016508 0.000378 30 H -1.226065 2.116177 11.102742 0.087484 1.487001 0.11408128E+02 0.12166389E+03 2.104342 1.937693 -1.271677 2.257500 0.994571 3.845791 11.006431 0.465342 1.234204 -0.719628 -0.034072 -0.020222 -0.025892 0.047331 0.019784 0.001207 0.001175 0.018005 -0.000183 -0.021710 -0.000180 0.021891 2.190605 2.193427 0.299732 0.609210 1.820231 0.315811 2.558158 0.000941 31 H 2.577901 3.651235 2.370488 0.113655 0.967608 0.73412946E+01 0.71078372E+02 1.665715 1.619002 -0.915318 2.439713 0.997180 3.592061 10.237963 0.472485 1.338916 -0.695646 0.014474 -0.021870 0.009383 0.027854 -0.004187 -0.003293 -0.006134 -0.003584 -0.022908 -0.011628 0.002420 0.009209 1.690741 1.953168 -0.279260 0.255220 1.489823 -0.221534 1.629232 0.000605 32 H 1.929421 5.058986 2.431851 0.121643 1.014860 0.80973355E+01 0.79772894E+02 1.679644 1.670528 -0.727138 2.527785 0.998716 3.501470 9.835310 0.481057 1.292399 -0.706841 -0.007477 0.025105 0.010685 0.028290 0.000280 -0.004384 0.002944 -0.010466 -0.023947 -0.010531 0.000797 0.009734 1.676603 1.463966 0.133185 -0.027858 1.918875 0.209574 1.646968 0.000600 33 H 1.677309 1.777304 6.668582 0.086084 1.454476 0.11356997E+02 0.12125126E+03 2.090872 1.946841 -1.220415 2.275876 0.995316 3.885074 11.205832 0.458411 1.251494 -0.715541 0.026338 -0.036284 0.022141 0.050004 -0.018597 0.001356 -0.001227 -0.015199 -0.004435 -0.019362 -0.001608 0.020970 2.161074 1.934915 -0.361822 0.262438 2.381019 -0.566132 2.167289 0.000379 34 H 1.713357 1.808646 4.322106 0.116742 1.205862 0.93195245E+01 0.94308446E+02 1.819135 1.746743 -0.976276 2.401910 0.998302 3.513986 9.735028 0.493008 1.227709 -0.721965 0.014916 -0.021585 -0.018591 0.032156 -0.014345 -0.002195 -0.000693 -0.014613 0.040640 -0.023008 0.009256 0.013753 1.831180 1.850681 -0.305905 -0.234782 1.928278 0.231811 1.714581 0.000507 35 H -0.547886 5.173079 4.383469 0.116945 1.096295 0.84465450E+01 0.85122471E+02 1.824422 1.751642 -1.428431 2.193314 0.992420 3.939461 11.644131 0.446167 1.362207 -0.689195 -0.017089 0.028736 -0.013733 0.036144 -0.017996 -0.008377 -0.004473 -0.010346 0.029543 -0.026101 0.011444 0.014657 1.845744 1.808028 -0.382836 0.199388 2.009400 -0.244877 1.719804 0.000202 36 H -0.656432 4.991366 6.693928 0.088388 1.083243 0.79342882E+01 0.78737516E+02 1.817874 1.701611 -1.183586 2.302103 0.994064 3.909832 11.476617 0.451012 1.368497 -0.688241 -0.030263 0.032780 0.021827 0.049667 -0.022693 -0.005430 0.001521 -0.007945 0.014146 -0.025733 0.003779 0.021954 1.895814 1.821116 -0.394584 -0.303076 1.975196 0.422350 1.891130 0.000669 37 H 0.522940 2.711852 2.223750 0.108871 1.138462 0.90595520E+01 0.90917798E+02 1.758371 1.725026 -0.715390 2.529480 0.999415 3.414516 9.381789 0.495505 1.231731 -0.722277 0.006741 -0.022076 -0.011734 0.025894 0.002091 -0.001499 0.002306 -0.004125 -0.013114 -0.005649 0.000257 0.005392 1.755754 1.495527 0.146124 -0.031444 2.003582 0.174993 1.768154 0.000046 38 H -0.125006 4.119309 2.287781 0.101704 1.146623 0.90853907E+01 0.91940965E+02 1.797463 1.746449 -1.119299 2.334388 0.995300 3.736599 10.569875 0.480774 1.258924 -0.712884 -0.011165 0.023944 -0.006998 0.027330 -0.005358 0.001350 -0.003449 -0.006436 -0.017918 -0.006882 -0.003193 0.010075 1.811093 2.148384 -0.327534 0.042420 1.568268 -0.108900 1.716626 0.000072 39 H -1.133125 0.912163 8.030579 0.088296 1.364161 0.10451700E+02 0.10971549E+03 2.029329 1.887430 -1.225111 2.282548 0.994459 3.864889 11.194125 0.456498 1.278162 -0.709035 -0.038013 0.019468 -0.021100 0.047636 0.001587 0.017166 -0.002181 0.009732 -0.036114 -0.021532 0.001460 0.020071 2.096681 2.254513 -0.496759 0.439249 2.162316 -0.245175 1.873214 0.000772 40 H 5.957814 12.007765 8.021241 0.112020 1.267453 0.96652990E+01 0.99651139E+02 1.927500 1.809408 -1.426244 2.188557 0.992559 3.901942 11.257564 0.467681 1.270250 -0.709027 -0.023375 -0.017726 -0.013479 0.032284 -0.005130 0.011602 0.001420 0.001227 -0.042826 -0.019691 0.004808 0.014883 1.973850 2.057582 0.481558 0.399815 2.142418 0.243167 1.721548 0.000722 41 H 0.804669 12.257154 10.084913 0.117587 1.270117 0.95971166E+01 0.97114343E+02 1.828321 1.728644 -1.120272 2.336166 0.997101 3.469174 9.382104 0.518396 1.167620 -0.736488 0.026800 -0.012647 0.016213 0.033779 0.002128 0.017967 0.001473 0.000964 -0.036797 -0.023123 0.005112 0.018011 1.853773 1.953847 -0.384206 0.331110 2.056897 -0.157986 1.550576 0.000378 42 H 2.257957 1.148004 10.022216 0.087482 1.487004 0.11408156E+02 0.12166418E+03 2.104339 1.937691 -1.271686 2.257495 0.994571 3.845795 11.006421 0.465344 1.234198 -0.719629 0.034071 0.023525 0.022932 0.047330 -0.000964 0.019796 0.002115 0.009456 -0.025828 -0.021709 -0.000180 0.021890 2.190602 2.193424 0.572779 0.364553 2.480674 0.388469 1.897710 0.000940 43 H -1.546009 9.995755 9.451271 0.113656 0.967604 0.73412630E+01 0.71077991E+02 1.665711 1.618998 -0.915318 2.439714 0.997180 3.592053 10.237935 0.472485 1.338916 -0.695646 -0.014474 -0.011718 0.020713 0.027854 -0.002815 -0.004522 -0.007427 0.008170 0.012353 -0.011628 0.002419 0.009209 1.690737 1.953164 0.284226 -0.249675 1.675721 -0.201082 1.443327 0.000604 44 H -0.897529 10.088703 8.045253 0.121644 1.014856 0.80973032E+01 0.79772489E+02 1.679640 1.670524 -0.727131 2.527788 0.998716 3.501463 9.835282 0.481058 1.292398 -0.706841 0.007477 -0.007876 -0.026123 0.028290 -0.004389 -0.000201 0.001004 0.007174 0.028975 -0.010531 0.000797 0.009734 1.676599 1.463963 -0.042255 0.129339 1.604654 0.175005 1.961179 0.000600 45 H -0.645417 5.518515 10.843949 0.086083 1.454477 0.11357009E+02 0.12125143E+03 2.090874 1.946842 -1.220409 2.275878 0.995316 3.885079 11.205850 0.458410 1.251494 -0.715540 -0.026338 -0.025976 0.033645 0.050004 0.003382 -0.018337 -0.002265 -0.005766 0.023863 -0.019362 -0.001608 0.020970 2.161075 1.934916 0.300431 -0.330954 2.292922 -0.575825 2.255388 0.000379 46 H -0.681465 7.854347 11.069393 0.116741 1.205863 0.93195262E+01 0.94308417E+02 1.819132 1.746740 -0.976274 2.401911 0.998302 3.513983 9.735000 0.493010 1.227704 -0.721966 -0.014916 0.016119 0.023488 0.032156 -0.000613 -0.014498 0.000738 -0.027621 0.001616 -0.023008 0.009255 0.013752 1.831177 1.850677 -0.199922 -0.329744 1.666739 0.203038 1.976114 0.000507 47 H 1.579778 8.161266 7.718427 0.116945 1.096296 0.84465523E+01 0.85122541E+02 1.824421 1.751641 -1.428427 2.193316 0.992420 3.939460 11.644118 0.446168 1.362204 -0.689196 0.017089 0.016793 -0.027062 0.036144 -0.006359 -0.018804 -0.003323 -0.020802 -0.001825 -0.026101 0.011445 0.014657 1.845743 1.808027 0.240057 -0.358735 1.776503 -0.270499 1.952700 0.000202 48 H 1.688324 5.844792 7.646392 0.088386 1.083245 0.79343011E+01 0.78737662E+02 1.817875 1.701612 -1.183580 2.302105 0.994064 3.909833 11.476615 0.451013 1.368496 -0.688241 0.030263 -0.018111 -0.034970 0.049667 -0.002916 -0.023150 0.001822 -0.010677 0.005947 -0.025732 0.003778 0.021954 1.895816 1.821118 -0.258110 -0.425362 1.800319 0.403113 2.066010 0.000669 49 H 0.508952 10.038887 10.401067 0.108871 1.138464 0.90595647E+01 0.90917922E+02 1.758369 1.725025 -0.715392 2.529478 0.999415 3.414516 9.381777 0.495507 1.231727 -0.722278 -0.006741 0.009249 0.023227 0.025894 -0.001718 0.001915 0.001314 0.004893 0.013940 -0.005649 0.000257 0.005392 1.755752 1.495525 -0.047234 0.141809 1.732924 0.145218 2.038807 0.000047 50 H 1.156898 10.129151 8.995049 0.101704 1.146623 0.90853858E+01 0.91940884E+02 1.797461 1.746447 -1.119294 2.334390 0.995301 3.736596 10.569858 0.480775 1.258922 -0.712884 0.011165 0.009575 -0.023035 0.027330 0.001927 -0.005178 -0.004690 0.004846 0.015926 -0.006882 -0.003193 0.010075 1.811091 2.148382 0.077984 -0.320930 1.738524 -0.090169 1.546366 0.000072 51 C 3.928520 8.342454 1.399348 0.057443 29.977335 0.36388774E+03 0.82410855E+04 8.526797 6.444421 0.048852 2.010708 0.999715 27.577660 79.638946 0.631913 0.427988 -1.049458 0.043680 0.031111 0.018591 0.056758 0.004030 -0.013575 0.001438 0.004954 -0.094231 -0.035002 0.012041 0.022962 10.020008 8.120697 2.386866 0.258226 6.199130 -0.605434 15.740196 0.004817 52 C 3.994602 8.485876 0.034684 -0.219911 37.057934 0.47612495E+03 0.11462249E+05 9.624648 7.248126 0.105019 1.991581 0.999521 30.815815 89.935338 0.614887 0.413773 -1.064852 0.009103 -0.001258 0.007981 0.012171 0.005867 0.020250 0.015634 0.013090 0.015422 -0.021659 -0.009164 0.030823 11.326138 9.117833 2.852207 -0.635351 6.687801 -1.524474 18.172780 0.003421 53 C 3.409846 7.678451 12.790231 0.159035 32.896756 0.37991074E+03 0.85943275E+04 9.096221 6.561167 -0.006469 2.021487 0.999294 25.307892 70.260091 0.637183 0.424925 -1.063923 0.006013 0.001669 -0.027060 0.027770 -0.002164 -0.010945 -0.011284 -0.009221 0.096407 -0.024534 -0.012149 0.036683 11.458952 8.220670 2.376622 -1.552057 5.896589 -1.795263 20.259596 0.017759 54 C 6.016535 9.667037 0.301480 -0.231428 36.635223 0.46781207E+03 0.11192777E+05 9.523206 7.157029 0.171892 2.010614 0.999870 30.756688 88.969178 0.623468 0.410606 -1.068792 -0.006379 -0.004350 0.006350 0.009997 0.031982 -0.013745 -0.008796 0.027639 0.013750 -0.037132 -0.002922 0.040055 11.210521 8.179869 2.141726 -0.102891 6.016985 -0.815599 19.434709 0.002964 55 C 5.903174 9.474107 1.664811 0.066971 29.579020 0.35849402E+03 0.80914373E+04 8.476920 6.406613 0.022625 2.003698 0.999748 27.459886 79.252698 0.632057 0.429345 -1.048271 -0.047698 -0.027273 0.002242 0.054991 0.003755 0.017584 0.013998 0.001355 -0.092180 -0.039357 0.011550 0.027806 9.909513 7.796079 2.112002 0.066518 5.992455 -0.698631 15.940005 0.006741 56 C 3.505044 7.806709 11.282830 -0.230272 30.471350 0.41161445E+03 0.96244672E+04 8.725597 6.800319 -0.173174 1.936130 0.997912 29.800882 87.766087 0.621757 0.421308 -1.052410 0.079722 0.041066 0.016759 0.091230 0.004861 -0.021647 -0.011430 -0.012770 -0.048941 -0.031786 0.005622 0.026164 10.779390 9.072890 1.383277 -3.198753 6.393211 -2.309604 16.872069 0.000203 57 C 5.479030 7.609993 7.130140 0.060793 28.222294 0.38320532E+03 0.87815136E+04 8.218454 6.649427 0.073551 2.023993 0.999713 27.475223 79.515588 0.617732 0.432681 -1.047795 -0.028168 0.047132 -0.002473 0.054963 -0.009531 -0.006715 0.008096 0.017487 -0.075902 -0.027766 0.000473 0.027293 9.165035 6.680461 -2.546073 -0.430392 8.195096 0.014510 12.619549 0.005029 58 C 5.422658 7.505973 8.514815 -0.201966 33.290597 0.49051871E+03 0.11913987E+05 9.012693 7.410646 0.048952 1.980715 0.999073 30.743058 90.542403 0.600643 0.419844 -1.059470 -0.006314 -0.006906 -0.020121 0.022190 -0.009319 0.004289 -0.021677 0.016054 -0.031249 -0.028809 0.004482 0.024327 9.934703 7.506740 -2.721435 -1.289452 8.419633 0.619419 13.877735 0.001335 59 C 4.747051 8.437442 9.245838 0.163327 30.485059 0.39079824E+03 0.89398825E+04 8.718535 6.732489 -0.148891 1.978503 0.999396 25.665577 72.618323 0.615598 0.434941 -1.053416 -0.019561 -0.001788 0.027620 0.033892 0.013628 -0.011108 -0.007170 0.011960 0.091012 -0.030051 -0.005204 0.035255 10.295400 6.923645 -1.929063 -1.835635 7.548336 -0.972769 16.414217 0.002907 60 C 4.108112 9.445104 8.540160 -0.241905 33.367450 0.49921355E+03 0.12131979E+05 8.906785 7.399288 0.223679 2.030153 0.999501 30.946886 90.034415 0.612824 0.411268 -1.069039 0.002046 -0.013846 -0.007088 0.015689 -0.012887 -0.022415 0.019323 -0.006688 0.024341 -0.023407 -0.014593 0.038001 9.646102 7.085785 -2.019328 -0.164691 8.474029 -1.491528 13.378492 0.005263 61 C 4.152344 9.469777 7.144814 0.072682 27.014439 0.36338398E+03 0.81998360E+04 7.863198 6.385554 0.212693 2.067014 0.999778 27.065262 77.184412 0.645066 0.420787 -1.057389 0.024581 -0.047573 -0.005296 0.053809 0.005510 0.015404 -0.010308 0.001707 -0.109520 -0.042641 0.018085 0.024556 8.622955 6.192021 -2.063545 -0.366546 7.957586 -0.622222 11.719260 -0.004860 62 C 4.702134 8.375384 10.749237 -0.231141 29.657533 0.40526366E+03 0.94425091E+04 8.510438 6.707853 -0.235658 1.908019 0.998833 30.038165 88.409514 0.631387 0.416352 -1.055159 -0.092264 -0.037516 -0.013319 0.100486 -0.022243 -0.016686 -0.005976 -0.030411 -0.018506 -0.034690 0.004459 0.030231 10.192489 9.079556 1.266288 -3.597607 6.312028 -1.756550 15.185883 0.000352 63 C 1.680112 8.263719 4.603576 0.434002 37.610476 0.26378988E+03 0.55014977E+04 9.791837 5.666346 0.570890 2.218741 0.999614 23.302025 64.155373 0.643434 0.456435 -1.034773 -0.048222 -0.040040 0.036987 0.072778 -0.054031 0.047719 -0.008678 -0.119671 0.125037 -0.112836 0.031800 0.081036 13.550706 28.269641 3.441447 -3.387840 6.160287 -0.513843 6.222189 -0.005300 64 C 5.735372 11.474075 4.894384 0.057437 29.977309 0.36388727E+03 0.82410748E+04 8.526802 6.444423 0.048816 2.010699 0.999715 27.577655 79.639010 0.631912 0.427989 -1.049458 -0.043681 -0.015080 -0.032961 0.056761 -0.013933 0.002522 -0.003454 0.049364 0.039019 -0.034998 0.012039 0.022959 10.020017 8.120701 -0.004332 2.400791 15.757741 0.446145 6.181609 0.004821 65 C 7.311344 -0.574077 4.901054 -0.219907 37.057966 0.47612532E+03 0.11462264E+05 9.624665 7.248133 0.105017 1.991580 0.999521 30.815809 89.935431 0.614886 0.413773 -1.064851 -0.009107 -0.008068 0.000383 0.012173 0.019488 0.008056 0.016810 0.002398 -0.016662 -0.021654 -0.009177 0.030831 11.326167 9.117845 -0.943430 2.765626 18.366921 -0.239607 6.493734 0.003419 66 C 6.254046 0.078893 4.308766 0.159016 32.896791 0.37991098E+03 0.85943305E+04 9.096214 6.561159 -0.006463 2.021490 0.999294 25.307906 70.260022 0.637185 0.424923 -1.063925 -0.006014 0.027080 0.001299 0.027770 -0.010646 -0.003346 -0.006273 -0.054744 -0.040181 -0.024532 -0.012153 0.036685 11.458954 8.220659 -1.802647 2.192639 20.478146 -0.191092 5.678057 0.017771 67 C 3.647357 12.710207 3.697801 -0.231431 36.635224 0.46781162E+03 0.11192762E+05 9.523202 7.157021 0.171902 2.010617 0.999870 30.756675 88.969090 0.623469 0.410606 -1.068793 0.006381 -0.006786 0.003631 0.009997 -0.017161 0.030288 -0.006336 0.005281 -0.053326 -0.037133 -0.002923 0.040056 11.210525 8.179860 -0.336497 2.117625 19.451590 0.662380 6.000126 0.002963 68 C 3.760718 11.333955 3.740489 0.066962 29.579297 0.35849784E+03 0.80915522E+04 8.477001 6.406669 0.022618 2.003695 0.999748 27.460067 79.253595 0.632050 0.429348 -1.048268 0.047700 -0.005213 0.026865 0.054992 0.017068 0.005657 0.008727 0.049267 0.051554 -0.039356 0.011548 0.027808 9.909615 7.796143 -0.164854 2.106625 15.973120 0.399353 5.959582 0.006744 69 C 6.158848 1.591279 4.346117 -0.230273 30.471393 0.41161462E+03 0.96244719E+04 8.725603 6.800319 -0.173171 1.936131 0.997912 29.800897 87.766121 0.621757 0.421307 -1.052410 -0.079722 -0.012169 -0.042652 0.091230 -0.022049 0.002465 -0.014511 0.015232 0.035064 -0.031786 0.005621 0.026164 10.779408 9.072894 -3.330850 1.025184 17.248908 -1.115336 6.016422 0.000207 70 C 4.184862 5.697553 4.995767 0.060780 28.222559 0.38320970E+03 0.87816433E+04 8.218514 6.649473 0.073527 2.023984 0.999713 27.475430 79.516436 0.617728 0.432682 -1.047794 0.028169 0.007614 -0.046579 0.054965 -0.005634 -0.010211 0.004726 0.048100 0.015951 -0.027763 0.000470 0.027293 9.165106 6.680505 -0.149386 -2.577882 12.563603 0.495093 8.251209 0.005031 71 C 4.241234 4.309808 4.947744 -0.201967 33.290630 0.49051898E+03 0.11913997E+05 9.012700 7.410648 0.048947 1.980713 0.999073 30.743094 90.542558 0.600643 0.419844 -1.059470 0.006314 0.019246 0.009066 0.022191 0.005283 -0.008795 -0.021985 0.018849 -0.022862 -0.028810 0.004481 0.024328 9.934715 7.506744 -0.984116 -2.846120 13.677835 1.197887 8.619566 0.001336 72 C 4.916841 3.685029 3.941920 0.163317 30.485192 0.39080010E+03 0.89399353E+04 8.718554 6.732500 -0.148892 1.978501 0.999396 25.665659 72.618587 0.615598 0.434940 -1.053416 0.019563 -0.027649 -0.001244 0.033892 -0.012532 0.012330 -0.001402 -0.040473 -0.066274 -0.030050 -0.005207 0.035257 10.295429 6.923660 -1.613682 -2.118233 16.519729 0.014200 7.442899 0.002909 73 C 5.555780 4.496666 3.017470 -0.241914 33.367659 0.49921739E+03 0.12132099E+05 8.906825 7.399318 0.223645 2.030141 0.999501 30.947036 90.035018 0.612823 0.411268 -1.069038 -0.002047 0.005531 0.014539 0.015690 -0.020871 -0.015263 0.019820 -0.011211 0.010782 -0.023408 -0.014594 0.038002 9.646150 7.085818 0.057114 -2.025239 13.644166 -0.922748 8.208465 0.005266 74 C 5.511548 5.886342 3.145532 0.072683 27.014390 0.36338300E+03 0.81998094E+04 7.863189 6.385544 0.212694 2.067015 0.999778 27.065249 77.184383 0.645066 0.420787 -1.057389 -0.024581 0.000062 0.047867 0.053810 0.014709 0.007162 -0.015921 0.052728 0.043543 -0.042642 0.018085 0.024556 8.622948 6.192015 -0.138688 -2.091252 11.809538 -0.198453 7.867290 -0.004860 75 C 4.961758 2.183860 3.839204 -0.231142 29.657580 0.40526400E+03 0.94425186E+04 8.510447 6.707855 -0.235658 1.908019 0.998833 30.038174 88.409543 0.631387 0.416352 -1.055159 0.092264 0.009137 0.038747 0.100486 -0.014153 -0.023934 -0.008492 -0.007545 0.050096 -0.034690 0.004458 0.030232 10.192509 9.079565 -3.714518 0.865282 15.461681 -0.749972 6.036279 0.000351 76 C -0.648220 8.280453 4.622252 0.434002 37.610458 0.26378971E+03 0.55014933E+04 9.791834 5.666344 0.570896 2.218744 0.999614 23.302016 64.155339 0.643434 0.456435 -1.034773 0.048222 -0.041144 0.035756 0.072778 0.053341 -0.048489 -0.008178 -0.124207 0.111423 -0.112835 0.031801 0.081034 13.550702 28.269633 -3.743861 3.050331 6.333156 -0.494825 6.049317 -0.005298 77 C 1.419372 3.610295 11.940484 0.057401 29.978145 0.36389891E+03 0.82414174E+04 8.526978 6.444531 0.048806 2.010690 0.999715 27.578257 79.641544 0.631905 0.427990 -1.049455 -0.043690 -0.031107 -0.018600 0.056766 0.004042 -0.013578 0.001437 0.004959 -0.094183 -0.034989 0.012024 0.022965 10.020240 8.120872 2.386927 0.258240 6.199250 -0.605421 15.740599 0.004831 78 C 2.995344 4.934440 -0.034684 -0.219931 37.058753 0.47613639E+03 0.11462609E+05 9.624826 7.248232 0.104995 1.991570 0.999521 30.816288 89.937466 0.614879 0.413775 -1.064849 -0.009114 0.001261 -0.007974 0.012176 0.005875 0.020254 0.015635 0.013087 0.015428 -0.021657 -0.009174 0.030831 11.326372 9.117987 2.852251 -0.635315 6.687892 -1.524465 18.173238 0.003430 79 C 1.938046 4.274298 0.549601 0.158936 32.897785 0.37992390E+03 0.85946915E+04 9.096350 6.561235 -0.006415 2.021498 0.999294 25.308471 70.261752 0.637186 0.424919 -1.063928 -0.006014 -0.001668 0.027053 0.027764 -0.002147 -0.010943 -0.011287 -0.009209 0.096436 -0.024523 -0.012171 0.036694 11.459149 8.220770 2.376645 -1.552058 5.896650 -1.795276 20.260028 0.017786 80 C -0.668643 2.285712 13.038352 -0.231451 36.636117 0.46782383E+03 0.11193148E+05 9.523403 7.157139 0.171887 2.010608 0.999870 30.757176 88.971429 0.623460 0.410608 -1.068789 0.006385 0.004357 -0.006340 0.009997 0.031988 -0.013748 -0.008803 0.027641 0.013752 -0.037139 -0.002925 0.040064 11.210786 8.180035 2.141773 -0.102923 6.017086 -0.815624 19.435237 0.002972 81 C -0.555282 2.478642 11.675021 0.066919 29.580073 0.35850869E+03 0.80918720E+04 8.477161 6.406764 0.022571 2.003676 0.999748 27.460672 79.256138 0.632045 0.429348 -1.048266 0.047703 0.027282 -0.002248 0.054999 0.003765 0.017586 0.013998 0.001366 -0.092131 -0.039344 0.011531 0.027813 9.909823 7.796294 2.112057 0.066520 5.992597 -0.698639 15.940577 0.006756 82 C 1.842848 4.146040 2.057002 -0.230266 30.471268 0.41161245E+03 0.96244062E+04 8.725568 6.800290 -0.173148 1.936137 0.997912 29.800837 87.765808 0.621760 0.421306 -1.052411 -0.079724 -0.041065 -0.016758 0.091231 0.004863 -0.021648 -0.011427 -0.012771 -0.048937 -0.031785 0.005621 0.026164 10.779366 9.072856 1.383245 -3.198705 6.393165 -2.309574 16.872078 0.000206 83 C -0.131138 4.342756 6.209692 0.060940 28.219345 0.38315496E+03 0.87800302E+04 8.217805 6.648926 0.073762 2.024085 0.999713 27.472886 79.506124 0.617767 0.432673 -1.047805 0.028161 -0.047109 0.002470 0.054940 -0.009498 -0.006707 0.008101 0.017490 -0.075946 -0.027781 0.000508 0.027273 9.164291 6.679983 -2.545915 -0.430380 8.194501 0.014506 12.618390 0.004998 84 C -0.074766 4.446776 4.825017 -0.201982 33.291294 0.49053478E+03 0.11914474E+05 9.012826 7.410785 0.048928 1.980701 0.999073 30.743478 90.543979 0.600636 0.419846 -1.059469 0.006311 0.006906 0.020120 0.022188 -0.009319 0.004285 -0.021666 0.016047 -0.031227 -0.028795 0.004478 0.024317 9.934835 7.506905 -2.721497 -1.289513 8.419765 0.619467 13.877833 0.001339 85 C 0.600841 3.515307 4.093994 0.163416 30.484160 0.39078519E+03 0.89395198E+04 8.718423 6.732421 -0.148925 1.978498 0.999396 25.665069 72.616902 0.615594 0.434946 -1.053411 0.019548 0.001796 -0.027627 0.033891 0.013649 -0.011104 -0.007171 0.011977 0.090977 -0.030068 -0.005179 0.035246 10.295249 6.923594 -1.929067 -1.835578 7.548285 -0.972793 16.413868 0.002879 86 C 1.239780 2.507645 4.799672 -0.241838 33.366262 0.49919001E+03 0.12131258E+05 8.906574 7.399110 0.223733 2.030178 0.999501 30.946060 90.031303 0.612832 0.411268 -1.069039 -0.002039 0.013829 0.007101 0.015678 -0.012871 -0.022407 0.019323 -0.006676 0.024281 -0.023399 -0.014583 0.037981 9.645875 7.085629 -2.019293 -0.164638 8.473854 -1.491564 13.378143 0.005250 87 C 1.195548 2.482972 6.195018 0.072675 27.015109 0.36339526E+03 0.82001481E+04 7.863336 6.385665 0.212696 2.067009 0.999778 27.065523 77.185248 0.645059 0.420789 -1.057389 -0.024577 0.047566 0.005291 0.053801 0.005508 0.015398 -0.010302 0.001705 -0.109483 -0.042626 0.018078 0.024547 8.623113 6.192116 -2.063559 -0.366559 7.957676 -0.622265 11.719547 -0.004860 88 C 0.645758 3.577365 2.590595 -0.231139 29.657527 0.40526426E+03 0.94425235E+04 8.510448 6.707867 -0.235686 1.908012 0.998832 30.038080 88.409176 0.631385 0.416353 -1.055158 0.092261 0.037516 0.013321 0.100483 -0.022235 -0.016691 -0.005973 -0.030408 -0.018517 -0.034688 0.004461 0.030227 10.192508 9.079592 1.266281 -3.597642 6.312008 -1.756554 15.185925 0.000353 89 C 3.667780 3.689030 8.736256 0.433973 37.611575 0.26379680E+03 0.55016772E+04 9.792020 5.666410 0.570914 2.218743 0.999614 23.302359 64.156462 0.643432 0.456434 -1.034774 0.048225 0.040048 -0.036993 0.072787 -0.054032 0.047720 -0.008675 -0.119663 0.125027 -0.112833 0.031801 0.081032 13.551015 28.270343 3.441586 -3.387957 6.160403 -0.513873 6.222299 -0.005301 90 C -0.387480 0.478674 8.445448 0.057413 29.977799 0.36389397E+03 0.82412729E+04 8.526911 6.444489 0.048798 2.010692 0.999715 27.577988 79.640459 0.631907 0.427990 -1.049456 0.043687 0.015084 0.032956 0.056764 -0.013934 0.002529 -0.003451 0.049348 0.038996 -0.034988 0.012028 0.022960 10.020154 8.120815 -0.004324 2.400837 15.757956 0.446188 6.181690 0.004828 91 C -0.321398 -0.893490 8.438778 -0.219920 37.058646 0.47613548E+03 0.11462584E+05 9.624815 7.248232 0.104982 1.991566 0.999521 30.816218 89.937289 0.614878 0.413776 -1.064848 0.009113 0.008065 -0.000387 0.012176 0.019490 0.008061 0.016809 0.002397 -0.016660 -0.021651 -0.009183 0.030834 11.326347 9.117984 -0.943414 2.765672 18.367236 -0.239567 6.493821 0.003427 92 C -0.906154 11.873856 9.031066 0.158967 32.897370 0.37991863E+03 0.85945459E+04 9.096297 6.561207 -0.006443 2.021493 0.999294 25.308248 70.261120 0.637185 0.424921 -1.063926 0.006014 -0.027076 -0.001298 0.027766 -0.010644 -0.003339 -0.006277 -0.054748 -0.040194 -0.024527 -0.012163 0.036690 11.459064 8.220731 -1.802629 2.192660 20.478363 -0.191058 5.678098 0.017781 93 C 1.700535 -0.757458 9.642031 -0.231447 36.636018 0.46782287E+03 0.11193115E+05 9.523375 7.157126 0.171880 2.010606 0.999870 30.757118 88.971126 0.623461 0.410608 -1.068790 -0.006382 0.006781 -0.003637 0.009997 -0.017161 0.030292 -0.006342 0.005279 -0.053339 -0.037138 -0.002923 0.040062 11.210743 8.180008 -0.336500 2.117666 19.452004 0.662423 6.000217 0.002970 94 C 1.587174 0.618794 9.599343 0.066934 29.579944 0.35850675E+03 0.80918177E+04 8.477152 6.406761 0.022593 2.003684 0.999748 27.460537 79.255711 0.632043 0.429349 -1.048265 -0.047699 0.005217 -0.026871 0.054995 0.017066 0.005663 0.008730 0.049251 0.051526 -0.039345 0.011535 0.027810 9.909808 7.796287 -0.164842 2.106663 15.973466 0.399403 5.959670 0.006751 95 C -0.810956 10.361470 8.993715 -0.230265 30.471244 0.41161236E+03 0.96244037E+04 8.725566 6.800292 -0.173152 1.936136 0.997912 29.800819 87.765754 0.621760 0.421306 -1.052411 0.079724 0.012166 0.042652 0.091231 -0.022050 0.002465 -0.014507 0.015227 0.035068 -0.031785 0.005622 0.026162 10.779354 9.072855 -3.330787 1.025158 17.248830 -1.115296 6.016377 0.000203 96 C 1.163030 6.255196 8.344065 0.060954 28.219039 0.38314972E+03 0.87798764E+04 8.217735 6.648872 0.073785 2.024094 0.999713 27.472666 79.505224 0.617771 0.432672 -1.047806 -0.028159 -0.007607 0.046557 0.054939 -0.005630 -0.010172 0.004730 0.048132 0.015972 -0.027783 0.000510 0.027273 9.164209 6.679930 -0.149393 -2.577692 12.562205 0.495022 8.250494 0.005001 97 C 1.106658 7.642941 8.392088 -0.201981 33.291250 0.49053422E+03 0.11914455E+05 9.012816 7.410781 0.048932 1.980703 0.999073 30.743444 90.543827 0.600636 0.419846 -1.059469 -0.006311 -0.019243 -0.009065 0.022188 0.005278 -0.008793 -0.021973 0.018836 -0.022861 -0.028795 0.004479 0.024316 9.934819 7.506895 -0.984167 -2.846184 13.677866 1.197926 8.619695 0.001337 98 C 0.431051 8.267720 9.397912 0.163425 30.484013 0.39078318E+03 0.89394627E+04 8.718400 6.732408 -0.148924 1.978499 0.999396 25.664987 72.616636 0.615594 0.434947 -1.053410 -0.019547 0.027658 0.001235 0.033891 -0.012529 0.012355 -0.001404 -0.040439 -0.066283 -0.030068 -0.005176 0.035245 10.295212 6.923575 -1.613604 -2.118222 16.519256 0.014138 7.442806 0.002882 99 C -0.207888 7.456083 10.322362 -0.241830 33.366117 0.49918720E+03 0.12131171E+05 8.906547 7.399089 0.223713 2.030173 0.999501 30.945956 90.030900 0.612833 0.411267 -1.069040 0.002038 -0.005546 -0.014522 0.015678 -0.020866 -0.015241 0.019817 -0.011169 0.010791 -0.023398 -0.014581 0.037980 9.645842 7.085607 0.057171 -2.025182 13.643705 -0.922802 8.208214 0.005251 100 C -0.163656 6.066407 10.194300 0.072675 27.015141 0.36339591E+03 0.82001665E+04 7.863341 6.385671 0.212696 2.067009 0.999778 27.065544 77.185317 0.645059 0.420789 -1.057389 0.024577 -0.000058 -0.047859 0.053801 0.014703 0.007159 -0.015913 0.052710 0.043534 -0.042626 0.018079 0.024547 8.623116 6.192119 -0.138700 -2.091267 11.809849 -0.198480 7.867381 -0.004862 101 C 0.386134 9.768889 9.500628 -0.231139 29.657502 0.40526409E+03 0.94425172E+04 8.510441 6.707864 -0.235681 1.908014 0.998832 30.038060 88.409070 0.631386 0.416353 -1.055159 -0.092260 -0.009139 -0.038748 0.100483 -0.014160 -0.023927 -0.008489 -0.007536 0.050097 -0.034687 0.004461 0.030227 10.192490 9.079584 -3.714530 0.865268 15.461639 -0.749963 6.036249 0.000351 102 C 5.996112 3.672296 8.717580 0.433975 37.611540 0.26379654E+03 0.55016707E+04 9.792017 5.666408 0.570917 2.218745 0.999614 23.302344 64.156428 0.643432 0.456434 -1.034774 -0.048225 0.041150 -0.035763 0.072788 0.053342 -0.048489 -0.008175 -0.124199 0.111414 -0.112832 0.031801 0.081032 13.551010 28.270331 -3.743983 3.050464 6.333269 -0.494855 6.049430 -0.005301 103 N 4.881549 8.809142 2.219748 -0.216022 40.278910 0.56017820E+03 0.13870647E+05 10.058732 7.821171 -0.386731 1.892945 0.998436 28.866247 82.020405 0.604070 0.409495 -1.081053 0.005200 0.020952 -0.125773 0.127612 0.012016 0.008238 0.009727 0.025137 -0.158683 -0.054739 0.009596 0.045143 11.916991 10.466829 3.048670 0.693179 8.300675 -0.372606 16.983469 0.053858 104 N 4.832276 8.564897 6.440471 -0.208674 37.046642 0.54563829E+03 0.13401751E+05 9.432134 7.687397 -0.198132 1.955069 0.998883 28.493172 80.235141 0.613994 0.406149 -1.084917 -0.006036 -0.010138 0.127916 0.128459 -0.010093 0.001386 0.004248 0.011761 -0.176817 -0.059196 0.018037 0.041159 10.636044 8.274930 -3.390702 -0.259718 10.540503 -0.053590 13.092701 0.039796 105 N 2.761824 8.505783 4.379467 -0.536056 67.640089 0.72909998E+03 0.19103464E+05 13.479027 8.810632 0.158145 2.016410 0.997692 32.642433 92.539515 0.585494 0.399262 -1.098134 0.075589 -0.000922 0.001468 0.075608 -0.024156 0.022325 -0.018191 -0.146699 0.142297 -0.103423 0.030310 0.073114 18.095919 34.713339 4.810444 -4.255300 9.931694 -0.766529 9.642724 0.019992 106 N 4.782343 10.709629 4.340781 -0.216044 40.279560 0.56018842E+03 0.13870979E+05 10.058874 7.821266 -0.386721 1.892944 0.998436 28.866589 82.021914 0.604062 0.409497 -1.081051 -0.005200 0.127312 -0.007073 0.127614 0.006875 0.012848 0.002236 0.093226 0.045573 -0.054737 0.009591 0.045147 11.917181 10.466958 0.355636 3.106222 16.960980 0.580114 8.323604 0.053867 107 N 4.831616 6.487509 4.122008 -0.208682 37.046902 0.54564272E+03 0.13401893E+05 9.432191 7.687437 -0.198152 1.955061 0.998883 28.493315 80.235760 0.613991 0.406150 -1.084916 0.006036 -0.128258 -0.003909 0.128460 0.002481 -0.009883 -0.004824 0.094224 0.070578 -0.059195 0.018035 0.041160 10.636115 8.274974 0.112625 -3.398784 13.073949 0.225117 10.559423 0.039797 108 N 6.902068 8.529689 4.406147 -0.536055 67.640040 0.72909934E+03 0.19103442E+05 13.479020 8.810627 0.158150 2.016412 0.997692 32.642415 92.539442 0.585495 0.399262 -1.098134 -0.075588 -0.001559 0.000756 0.075608 0.024832 -0.021570 -0.017994 -0.148478 0.136958 -0.103423 0.030310 0.073113 18.095910 34.713323 -4.755832 4.316249 9.812824 -0.779606 9.761582 0.019991 109 N 0.515946 7.846293 4.994433 -0.429792 62.212084 0.51833356E+03 0.12407301E+05 12.341074 7.146448 0.699592 2.231643 0.999629 28.690792 76.459479 0.692525 0.369490 -1.125335 -0.000000 0.060704 -0.054391 0.081507 0.000354 0.000396 -0.010939 0.206800 -0.211612 -0.080341 -0.058329 0.138670 17.368262 36.388957 -0.182407 -0.203575 7.943012 -0.773513 7.772817 -0.001505 110 N 0.466343 3.143607 11.120084 -0.216084 40.280245 0.56019814E+03 0.13871367E+05 10.059202 7.821481 -0.387045 1.892844 0.998435 28.867206 82.025771 0.604033 0.409513 -1.081034 -0.005199 -0.020947 0.125764 0.127603 0.012033 0.008237 0.009723 0.025160 -0.158631 -0.054721 0.009566 0.045154 11.917608 10.467300 3.048804 0.693209 8.301018 -0.372582 16.984507 0.053877 111 N 0.515616 3.387852 6.899361 -0.208486 37.040987 0.54553729E+03 0.13398562E+05 9.431016 7.686559 -0.197896 1.955183 0.998883 28.490118 80.222700 0.614047 0.406135 -1.084933 0.006042 0.010126 -0.127891 0.128434 -0.010086 0.001388 0.004245 0.011757 -0.176807 -0.059192 0.018042 0.041150 10.634719 8.274035 -3.390337 -0.259680 10.539322 -0.053629 13.090799 0.039770 112 N 2.586068 3.446966 8.960365 -0.536011 67.637998 0.72906661E+03 0.19102391E+05 13.478818 8.810447 0.158078 2.016401 0.997692 32.641756 92.537428 0.585498 0.399264 -1.098132 -0.075602 0.000930 -0.001475 0.075622 -0.024149 0.022321 -0.018189 -0.146674 0.142280 -0.103406 0.030303 0.073102 18.095693 34.712925 4.810556 -4.255416 9.931552 -0.766571 9.642601 0.019983 113 N 0.565549 1.243120 8.999051 -0.216048 40.279032 0.56017906E+03 0.13870745E+05 10.058927 7.821295 -0.386916 1.892891 0.998435 28.866572 82.022922 0.604048 0.409507 -1.081040 0.005200 -0.127299 0.007068 0.127601 0.006872 0.012858 0.002236 0.093212 0.045534 -0.054723 0.009572 0.045151 11.917247 10.467047 0.355644 3.106253 16.961037 0.580200 8.323656 0.053874 114 N 0.516276 5.465240 9.217824 -0.208481 37.040815 0.54553458E+03 0.13398473E+05 9.430974 7.686532 -0.197875 1.955191 0.998883 28.490019 80.222242 0.614049 0.406134 -1.084934 -0.006041 0.128232 0.003921 0.128434 0.002482 -0.009873 -0.004827 0.094218 0.070579 -0.059193 0.018043 0.041149 10.634663 8.274001 0.112627 -3.398390 13.071851 0.224981 10.558138 0.039772 115 N -1.554176 3.423060 8.933685 -0.536014 67.638046 0.72906726E+03 0.19102414E+05 13.478829 8.810455 0.158071 2.016399 0.997691 32.641761 92.537475 0.585498 0.399264 -1.098132 0.075602 0.001567 -0.000763 0.075622 0.024829 -0.021564 -0.017994 -0.148456 0.136932 -0.103406 0.030302 0.073104 18.095707 34.712951 -4.755930 4.316387 9.812698 -0.779647 9.761472 0.019983 116 N 4.831946 4.106456 8.345399 -0.429797 62.213060 0.51834010E+03 0.12407510E+05 12.341252 7.146522 0.699561 2.231632 0.999629 28.690936 76.460282 0.692517 0.369493 -1.125332 -0.000000 -0.060706 0.054395 0.081511 0.000353 0.000394 -0.010931 0.206804 -0.211615 -0.080334 -0.058338 0.138672 17.368556 36.389591 -0.182397 -0.203564 7.943138 -0.773551 7.772939 -0.001506 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.849094 The total net atomic charge of the unit cell is -0.000005 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= 31666 The rms potential error without charges in kcal/mol is= 2.48355 The rms potential error with partial charges in kcal/mol is= 0.49557 The RRMSE value at monopole order= 0.19954 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.50828 The RRMSE value at monopole order with cloud penetration is= 0.20466 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.54396 The RRMSE value at dipole order= 0.21903 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.54248 The RRMSE value at dipole order with cloud penetration= 0.21843 ****************************************************** 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.