288 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.756100 0.000000 0.000000 }, { 0.000000 13.756100 0.000000 }, { 0.000000 0.000000 25.530600 }] Cu 12.471418 10.327255 13.371141 0.661908 Cu 1.284682 3.428845 13.371141 0.661907 Cu 3.449205 5.593368 24.924759 0.661891 Cu 10.306895 8.162732 24.924759 0.661880 Cu 10.327255 1.284682 12.159459 0.661863 Cu 3.428845 12.471418 12.159459 0.661867 Cu 5.593368 10.306895 0.605841 0.661895 Cu 8.162732 3.449205 0.605841 0.661878 H 11.044773 10.967739 11.307503 0.292605 H 13.121944 10.226285 10.219899 0.055471 H 12.643232 12.981632 10.074375 0.166977 H 13.512617 12.157641 9.063363 0.147028 H 11.965056 11.921036 9.139955 0.145389 H 12.086109 10.395485 16.285970 0.092882 H 12.966500 9.535729 18.213530 0.124294 H 2.042781 7.803836 16.015345 0.118161 H 1.027581 8.703484 14.110763 0.089669 H 2.118439 7.407660 18.382032 0.109949 H 9.593504 11.007631 13.822267 0.086153 H 7.634635 10.088724 14.149059 0.130207 H 9.517846 6.509387 14.343091 0.127019 H 11.487719 7.664899 13.967791 0.077209 H 6.235640 8.062450 14.580526 0.109712 H 2.711327 2.788361 11.307503 0.292610 H 0.634156 3.529815 10.219899 0.055467 H 1.112868 0.774468 10.074375 0.166977 H 0.243483 1.598459 9.063363 0.147028 H 1.791044 1.835064 9.139955 0.145389 H 1.669991 3.360615 16.285970 0.092885 H 0.789600 4.220371 18.213530 0.124298 H 11.713319 5.952264 16.015345 0.118165 H 12.728519 5.052616 14.110763 0.089673 H 11.637661 6.348440 18.382032 0.109958 H 4.162596 2.748469 13.822267 0.086153 H 6.121465 3.667376 14.149059 0.130207 H 4.238254 7.246713 14.343091 0.127020 H 2.268381 6.091201 13.967791 0.077210 H 7.520460 5.693650 14.580526 0.109709 H 4.089689 4.166723 1.457797 0.292608 H 3.348235 6.243894 2.545401 0.055467 H 6.103582 5.765182 2.690925 0.166977 H 5.279591 6.634567 3.701937 0.147028 H 5.042986 5.087006 3.625345 0.145389 H 3.517435 5.208059 22.009930 0.092882 H 2.657679 6.088450 20.082370 0.124294 H 0.925786 8.920831 22.280555 0.118160 H 1.825434 7.905631 24.185137 0.089669 H 0.529610 8.996489 19.913868 0.109948 H 4.129581 2.715454 24.473633 0.086154 H 3.210674 0.756586 24.146841 0.130209 H 13.387437 2.639796 23.952809 0.127020 H 0.786849 4.609669 24.328109 0.077209 H 1.184400 13.113690 23.715374 0.109715 H 9.666411 9.589377 1.457797 0.292613 H 10.407865 7.512206 2.545401 0.055462 H 7.652518 7.990918 2.690925 0.166977 H 8.476509 7.121533 3.701937 0.147028 H 8.713114 8.669094 3.625345 0.145389 H 10.238665 8.548041 22.009930 0.092886 H 11.098421 7.667650 20.082370 0.124299 H 12.830314 4.835269 22.280555 0.118164 H 11.930666 5.850469 24.185137 0.089674 H 13.226490 4.759611 19.913868 0.109956 H 9.626519 11.040646 24.473633 0.086154 H 10.545426 12.999514 24.146841 0.130208 H 0.368663 11.116304 23.952809 0.127021 H 12.969251 9.146431 24.328109 0.077211 H 12.571700 0.642410 23.715374 0.109711 H 10.967739 2.711327 14.223097 0.292618 H 10.226285 0.634156 15.310701 0.055454 H 12.981632 1.112868 15.456225 0.166977 H 12.157641 0.243483 16.467237 0.147029 H 11.921036 1.791044 16.390645 0.145389 H 10.395485 1.669991 9.244630 0.092885 H 9.535729 0.789600 7.317070 0.124298 H 7.803836 11.713319 9.515255 0.118163 H 8.703484 12.728519 11.419837 0.089672 H 7.407660 11.637661 7.148568 0.109956 H 11.007631 4.162596 11.708333 0.086155 H 10.088724 6.121465 11.381541 0.130209 H 6.509387 4.238254 11.187509 0.127021 H 7.664899 2.268381 11.562809 0.077211 H 8.062450 7.520460 10.950074 0.109715 H 2.788361 11.044773 14.223097 0.292625 H 3.529815 13.121944 15.310701 0.055450 H 0.774468 12.643232 15.456225 0.166978 H 1.598459 13.512617 16.467237 0.147028 H 1.835064 11.965056 16.390645 0.145391 H 3.360615 12.086109 9.244630 0.092884 H 4.220371 12.966500 7.317070 0.124297 H 5.952264 2.042781 9.515255 0.118163 H 5.052616 1.027581 11.419837 0.089671 H 6.348440 2.118439 7.148568 0.109954 H 2.748469 9.593504 11.708333 0.086155 H 3.667376 7.634635 11.381541 0.130209 H 7.246713 9.517846 11.187509 0.127021 H 6.091201 11.487719 11.562809 0.077210 H 5.693650 6.235640 10.950074 0.109712 H 4.166723 9.666411 24.072803 0.292618 H 6.243894 10.407865 22.985199 0.055457 H 5.765182 7.652518 22.839675 0.166977 H 6.634567 8.476509 21.828663 0.147028 H 5.087006 8.713114 21.905255 0.145391 H 5.208059 10.238665 3.520670 0.092885 H 6.088450 11.098421 5.448230 0.124298 H 8.920831 12.830314 3.250045 0.118164 H 7.905631 11.930666 1.345463 0.089672 H 8.996489 13.226490 5.616732 0.109955 H 2.715454 9.626519 1.056967 0.086154 H 0.756586 10.545426 1.383759 0.130208 H 2.639796 0.368663 1.577791 0.127020 H 4.609669 12.969251 1.202491 0.077210 H 13.113690 12.571700 1.815226 0.109712 H 9.589377 4.089689 24.072803 0.292619 H 7.512206 3.348235 22.985199 0.055453 H 7.990918 6.103582 22.839675 0.166977 H 7.121533 5.279591 21.828663 0.147029 H 8.669094 5.042986 21.905255 0.145389 H 8.548041 3.517435 3.520670 0.092884 H 7.667650 2.657679 5.448230 0.124296 H 4.835269 0.925786 3.250045 0.118163 H 5.850469 1.825434 1.345463 0.089671 H 4.759611 0.529610 5.616732 0.109953 H 11.040646 4.129581 1.056967 0.086154 H 12.999514 3.210674 1.383759 0.130208 H 11.116304 13.387437 1.577791 0.127020 H 9.146431 0.786849 1.202491 0.077210 H 0.642410 1.184400 1.815226 0.109710 C 0.543366 11.402431 11.521960 0.589703 C 12.965124 11.070909 10.692215 0.122058 C 12.751905 12.127378 9.648014 -0.506568 C 12.839944 9.853494 16.229802 0.086425 C 13.370929 9.355524 17.396551 -0.200687 C 0.781346 8.565923 17.335277 0.162324 C 1.280693 8.329319 16.107256 -0.209398 C 0.660293 8.872685 14.950719 0.066438 C 1.433386 8.019806 18.522450 -0.163955 C 9.571494 10.083221 13.911624 0.087292 C 8.395348 9.553611 14.128634 -0.209413 C 8.296304 8.175250 14.335432 0.152421 C 9.510968 7.433796 14.243522 -0.222807 C 10.689865 8.142236 13.995875 0.049123 C 6.979845 7.513582 14.480956 -0.163606 C 13.212734 2.353669 11.521960 0.589702 C 0.790976 2.685191 10.692215 0.122060 C 1.004195 1.628722 9.648014 -0.506569 C 0.916156 3.902606 16.229802 0.086427 C 0.385171 4.400576 17.396551 -0.200722 C 12.974754 5.190177 17.335277 0.162283 C 12.475407 5.426781 16.107256 -0.209417 C 13.095807 4.883415 14.950719 0.066413 C 12.322714 5.736294 18.522450 -0.164041 C 4.184606 3.672879 13.911624 0.087291 C 5.360752 4.202489 14.128634 -0.209414 C 5.459796 5.580850 14.335432 0.152416 C 4.245132 6.322304 14.243522 -0.222804 C 3.066235 5.613864 13.995875 0.049123 C 6.776255 6.242518 14.480956 -0.163558 C 4.524381 7.421416 1.243340 0.589702 C 4.192859 6.087074 2.073085 0.122060 C 5.249328 5.873855 3.117286 -0.506569 C 2.975444 5.961894 22.066098 0.086425 C 2.477474 6.492879 20.899349 -0.200687 C 1.687873 7.659396 20.960623 0.162321 C 1.451269 8.158743 22.188644 -0.209399 C 1.994634 7.538343 23.345181 0.066438 C 1.141756 8.311436 19.773450 -0.163931 C 3.205171 2.693444 24.384276 0.087282 C 2.675561 1.517298 24.167266 -0.209422 C 1.297200 1.418254 23.960468 0.152397 C 0.555746 2.632918 24.052378 -0.222823 C 1.264186 3.811815 24.300025 0.049120 C 0.635532 0.101795 23.814944 -0.163641 C 9.231719 6.334684 1.243340 0.589700 C 9.563241 7.669026 2.073085 0.122063 C 8.506772 7.882245 3.117286 -0.506570 C 10.780656 7.794206 22.066098 0.086426 C 11.278626 7.263221 20.899349 -0.200721 C 12.068227 6.096704 20.960623 0.162281 C 12.304831 5.597357 22.188644 -0.209418 C 11.761465 6.217757 23.345181 0.066412 C 12.614344 5.444664 19.773450 -0.164018 C 10.550929 11.062656 24.384276 0.087281 C 11.080539 12.238802 24.167266 -0.209424 C 12.458900 12.337846 23.960468 0.152393 C 13.200354 11.123182 24.052378 -0.222820 C 12.491914 9.944285 24.300025 0.049120 C 13.120568 13.654305 23.814944 -0.163594 C 11.402431 13.212734 14.008640 0.589697 C 11.070909 0.790976 14.838385 0.122071 C 12.127378 1.004195 15.882586 -0.506572 C 9.853494 0.916156 9.300798 0.086424 C 9.355524 0.385171 8.134049 -0.200716 C 8.565923 12.974754 8.195323 0.162291 C 8.329319 12.475407 9.423344 -0.209415 C 8.872685 13.095807 10.579881 0.066419 C 8.019806 12.322714 7.008150 -0.164024 C 10.083221 4.184606 11.618976 0.087282 C 9.553611 5.360752 11.401966 -0.209420 C 8.175250 5.459796 11.195168 0.152401 C 7.433796 4.245132 11.287078 -0.222819 C 8.142236 3.066235 11.534725 0.049119 C 7.513582 6.776255 11.049644 -0.163635 C 2.353669 0.543366 14.008640 0.589695 C 2.685191 12.965124 14.838385 0.122071 C 1.628722 12.751905 15.882586 -0.506573 C 3.902606 12.839944 9.300798 0.086424 C 4.400576 13.370929 8.134049 -0.200707 C 5.190177 0.781346 8.195323 0.162301 C 5.426781 1.280693 9.423344 -0.209411 C 4.883415 0.660293 10.579881 0.066424 C 5.736294 1.433386 7.008150 -0.164005 C 3.672879 9.571494 11.618976 0.087284 C 4.202489 8.395348 11.401966 -0.209421 C 5.580850 8.296304 11.195168 0.152397 C 6.322304 9.510968 11.287078 -0.222818 C 5.613864 10.689865 11.534725 0.049119 C 6.242518 6.979845 11.049644 -0.163586 C 7.421416 9.231719 24.287260 0.589698 C 6.087074 9.563241 23.457515 0.122066 C 5.873855 8.506772 22.413314 -0.506571 C 5.961894 10.780656 3.464502 0.086426 C 6.492879 11.278626 4.631251 -0.200716 C 7.659396 12.068227 4.569977 0.162288 C 8.158743 12.304831 3.341956 -0.209416 C 7.538343 11.761465 2.185419 0.066418 C 8.311436 12.614344 5.757150 -0.163999 C 2.693444 10.550929 1.146324 0.087291 C 1.517298 11.080539 1.363334 -0.209415 C 1.418254 12.458900 1.570132 0.152416 C 2.632918 13.200354 1.478222 -0.222808 C 3.811815 12.491914 1.230575 0.049122 C 0.101795 13.120568 1.715656 -0.163613 C 6.334684 4.524381 24.287260 0.589696 C 7.669026 4.192859 23.457515 0.122070 C 7.882245 5.249328 22.413314 -0.506573 C 7.794206 2.975444 3.464502 0.086424 C 7.263221 2.477474 4.631251 -0.200708 C 6.096704 1.687873 4.569977 0.162298 C 5.597357 1.451269 3.341956 -0.209410 C 6.217757 1.994634 2.185419 0.066425 C 5.444664 1.141756 5.757150 -0.163978 C 11.062656 3.205171 1.146324 0.087289 C 12.238802 2.675561 1.363334 -0.209415 C 12.337846 1.297200 1.570132 0.152411 C 11.123182 0.555746 1.478222 -0.222810 C 9.944285 1.264186 1.230575 0.049121 C 13.654305 0.635532 1.715656 -0.163564 N 13.337915 9.607260 15.042630 -0.204977 N 10.742138 9.454568 13.799289 -0.231277 N 11.866012 10.870070 11.539831 -0.684367 N 0.418185 4.148840 15.042630 -0.205038 N 3.013962 4.301532 13.799289 -0.231282 N 1.890088 2.886030 11.539831 -0.684430 N 2.729210 6.459865 23.253270 -0.204977 N 2.576518 3.864088 24.496611 -0.231303 N 3.992020 4.987962 1.225469 -0.684410 N 11.026890 7.296235 23.253270 -0.205037 N 11.179582 9.892012 24.496611 -0.231308 N 9.764080 8.768138 1.225469 -0.684496 N 9.607260 0.418185 10.487970 -0.205021 N 9.454568 3.013962 11.731311 -0.231300 N 10.870070 1.890088 13.990769 -0.684603 N 4.148840 13.337915 10.487970 -0.205008 N 4.301532 10.742138 11.731311 -0.231298 N 2.886030 11.866012 13.990769 -0.684677 N 6.459865 11.026890 2.277330 -0.205024 N 3.864088 11.179582 1.033989 -0.231284 N 4.987962 9.764080 24.305131 -0.684568 N 7.296235 2.729210 2.277330 -0.205008 N 9.892012 2.576518 1.033989 -0.231283 N 8.768138 3.992020 24.305131 -0.684617 O 0.416810 10.981495 12.747429 -0.548485 O 1.504917 11.883895 11.024113 -0.504539 O 13.339290 2.774605 12.747429 -0.548484 O 12.251183 1.872205 11.024113 -0.504536 O 4.103445 7.294860 0.017871 -0.548480 O 5.005845 8.382967 1.741187 -0.504538 O 9.652655 6.461240 0.017871 -0.548480 O 8.750255 5.373133 1.741187 -0.504538 O 10.981495 13.339290 12.783171 -0.548468 O 11.883895 12.251183 14.506487 -0.504534 O 2.774605 0.416810 12.783171 -0.548471 O 1.872205 1.504917 14.506487 -0.504541 O 7.294860 9.652655 -0.017871 -0.548479 O 8.382967 8.750255 23.789413 -0.504540 O 6.461240 4.103445 -0.017871 -0.548472 O 5.373133 5.005845 23.789413 -0.504535 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 Cu 12.471418 10.327255 13.371141 0.661908 73.977420 0.11838902E+04 0.33512592E+05 15.205895 11.849431 0.976630 2.193023 0.993681 45.103020 115.153932 0.486513 0.444749 -1.116865 0.043853 0.128573 0.008304 0.136099 0.021905 -0.018976 -0.027449 0.070831 -0.071975 -0.051201 -0.010638 0.061839 19.545495 21.353761 5.351739 -1.358873 17.584390 -8.103260 19.698333 0.842252 2 Cu 1.284682 3.428845 13.371141 0.661907 73.977270 0.11838832E+04 0.33512341E+05 15.205862 11.849381 0.976629 2.193025 0.993681 45.102933 115.153549 0.486515 0.444748 -1.116866 -0.043853 -0.128572 0.008303 0.136098 0.021904 0.018975 0.027452 0.070833 -0.071971 -0.051203 -0.010635 0.061838 19.545485 21.353670 5.351645 1.358777 17.584343 8.103303 19.698443 0.842240 3 Cu 3.449205 5.593368 24.924759 0.661891 73.978339 0.11839047E+04 0.33513130E+05 15.206065 11.849538 0.976566 2.193002 0.993681 45.103160 115.154789 0.486509 0.444751 -1.116863 0.128571 0.043852 -0.008302 0.136097 0.021903 0.027448 0.018976 -0.070828 -0.071979 -0.051199 -0.010637 0.061836 19.545753 17.584627 5.351859 8.103381 21.354067 1.358920 19.698566 0.842236 4 Cu 10.306895 8.162732 24.924759 0.661880 73.978699 0.11839072E+04 0.33513227E+05 15.206124 11.849554 0.976533 2.192993 0.993681 45.103179 115.154965 0.486508 0.444752 -1.116862 -0.128569 -0.043851 -0.008299 0.136095 0.021900 -0.027449 -0.018975 -0.070829 -0.071975 -0.051200 -0.010634 0.061834 19.545868 17.584688 5.351792 -8.103491 21.354100 -1.358817 19.698817 0.842219 5 Cu 10.327255 1.284682 12.159459 0.661863 73.979692 0.11839258E+04 0.33513920E+05 15.206326 11.849702 0.976442 2.192963 0.993681 45.103314 115.156001 0.486501 0.444756 -1.116859 0.128569 -0.043849 -0.008294 0.136094 -0.021897 0.027448 -0.018974 -0.070826 -0.071974 -0.051198 -0.010633 0.061831 19.546129 17.584931 -5.351833 8.103645 21.354303 -1.358819 19.699152 0.842204 6 Cu 3.428845 12.471418 12.159459 0.661867 73.979302 0.11839188E+04 0.33513666E+05 15.206254 11.849652 0.976456 2.192969 0.993681 45.103239 115.155604 0.486503 0.444755 -1.116860 -0.128570 0.043848 -0.008290 0.136094 -0.021897 -0.027449 0.018974 -0.070831 -0.071969 -0.051200 -0.010632 0.061832 19.546023 17.584840 -5.351812 -8.103594 21.354183 1.358830 19.699045 0.842200 7 Cu 5.593368 10.306895 0.605841 0.661895 73.977896 0.11838939E+04 0.33512741E+05 15.205989 11.849467 0.976562 2.193004 0.993681 45.102998 115.154144 0.486511 0.444750 -1.116864 0.043850 -0.128572 0.008296 0.136097 -0.021902 -0.018974 0.027452 0.070835 -0.071966 -0.051203 -0.010633 0.061836 19.545657 21.353803 -5.351681 -1.358784 17.584504 8.103411 19.698664 0.842225 8 Cu 8.162732 3.449205 0.605841 0.661878 73.978912 0.11839132E+04 0.33513456E+05 15.206182 11.849610 0.976487 2.192979 0.993681 45.103187 115.155260 0.486505 0.444754 -1.116861 -0.043849 0.128571 0.008293 0.136096 -0.021899 0.018974 -0.027449 0.070831 -0.071967 -0.051200 -0.010633 0.061833 19.545910 21.354055 -5.351751 1.358803 17.584733 -8.103537 19.698941 0.842212 9 H 11.044773 10.967739 11.307503 0.292605 0.649498 0.44040397E+01 0.38193132E+02 1.369948 1.335510 -1.214760 2.401883 0.998425 2.880792 8.231017 0.465048 1.518709 -0.662306 -0.033509 0.009243 -0.005577 0.035205 0.003643 -0.006538 -0.006531 0.036972 0.007255 -0.021567 0.000989 0.020578 1.395171 1.740085 -0.008761 0.051490 1.210924 -0.077501 1.234503 0.006691 10 H 13.121944 10.226285 10.219899 0.055471 1.694853 0.15067521E+02 0.16974525E+03 2.197170 2.149967 -0.974976 2.373538 0.996308 3.900173 10.933246 0.472604 1.150411 -0.743258 -0.015301 -0.032414 -0.022558 0.042351 0.002810 0.003318 0.001291 -0.011145 -0.001640 -0.007297 0.000197 0.007100 2.179987 1.899639 -0.155989 -0.076808 2.617568 0.376515 2.022754 0.013662 11 H 12.643232 12.981632 10.074375 0.166977 0.820150 0.60432574E+01 0.56240097E+02 1.548543 1.515925 -1.054008 2.406673 0.996324 3.419341 9.841757 0.461547 1.425987 -0.678597 -0.001262 0.010949 0.018775 0.021771 0.001561 0.000691 0.003279 -0.004902 0.015979 -0.005576 -0.001411 0.006987 1.550949 1.348177 -0.062350 -0.014982 1.928118 0.270621 1.376554 0.000345 12 H 13.512617 12.157641 9.063363 0.147028 1.165582 0.89086893E+01 0.88362378E+02 1.725498 1.661618 -1.101739 2.350227 0.998600 3.314999 8.835464 0.531340 1.162197 -0.738377 0.013429 -0.002068 -0.001572 0.013678 -0.001331 -0.006405 -0.001874 -0.001586 -0.006985 -0.008050 0.002476 0.005573 1.738921 2.050232 0.066542 -0.421408 1.395856 -0.056737 1.770674 0.001540 13 H 11.965056 11.921036 9.139955 0.145389 1.077215 0.79681818E+01 0.77319268E+02 1.682219 1.606614 -0.805966 2.497710 0.999631 3.236921 8.701036 0.519616 1.214774 -0.725915 -0.010775 -0.008114 0.003418 0.013915 0.003590 -0.000398 0.000209 -0.002630 -0.007153 -0.002970 -0.002046 0.005015 1.721757 2.103248 0.107937 0.498470 1.366871 0.054693 1.695152 0.000374 14 H 12.086109 10.395485 16.285970 0.092882 1.327806 0.98127981E+01 0.10022941E+03 1.918989 1.774248 -1.086497 2.355661 0.996931 3.526761 9.701945 0.498468 1.203003 -0.728245 -0.036874 0.030758 0.005677 0.048352 -0.013516 -0.009428 0.005337 0.020337 0.017657 -0.019871 -0.001609 0.021480 1.991622 2.259935 -0.576404 0.160516 2.035959 -0.179235 1.678972 0.000864 15 H 12.966500 9.535729 18.213530 0.124294 1.084232 0.78034534E+01 0.74988040E+02 1.649094 1.563299 -0.867899 2.471067 0.999245 3.209632 8.460494 0.542715 1.174434 -0.735373 -0.014865 0.006587 0.030518 0.034578 -0.014301 -0.004745 -0.000405 0.011103 0.016930 -0.018545 0.004377 0.014168 1.688073 1.445664 -0.074471 -0.201798 1.375767 -0.037952 2.242788 0.000445 16 H 2.042781 7.803836 16.015345 0.118161 1.068292 0.77714709E+01 0.75905083E+02 1.735963 1.637197 -1.051219 2.382630 0.996989 3.534179 9.937706 0.484851 1.293391 -0.705544 0.027071 -0.018236 0.000597 0.032645 -0.009298 -0.000334 -0.002015 0.010508 0.026666 -0.015274 0.006059 0.009216 1.785188 1.991626 -0.466963 -0.196422 1.731724 0.092397 1.632215 0.000812 17 H 1.027581 8.703484 14.110763 0.089669 1.268102 0.93600583E+01 0.95542486E+02 1.934841 1.788448 -1.069838 2.361350 0.997002 3.687128 10.516046 0.468255 1.281461 -0.708881 0.022680 -0.005316 -0.040077 0.046355 -0.012381 -0.009299 0.006769 0.009479 0.023466 -0.017173 -0.002936 0.020109 2.016081 1.842300 -0.134905 -0.468186 1.687506 0.021806 2.518437 0.000410 18 H 2.118439 7.407660 18.382032 0.109949 1.142906 0.90189275E+01 0.90796503E+02 1.780119 1.734772 -0.995197 2.405931 0.997597 3.518289 9.818602 0.486218 1.251299 -0.716362 0.026466 -0.019272 -0.000010 0.032739 -0.010741 -0.001922 -0.002526 0.008556 0.016526 -0.014810 0.005993 0.008818 1.798193 1.776428 -0.333286 0.015217 1.703067 -0.036631 1.915083 0.000240 19 H 9.593504 11.007631 13.822267 0.086153 1.222833 0.86101044E+01 0.86069438E+02 1.888048 1.710436 -1.050709 2.368468 0.996984 3.642944 10.281245 0.480871 1.274197 -0.709906 -0.001573 0.043227 -0.002322 0.043318 -0.008229 -0.004679 0.000473 -0.005831 -0.047887 -0.017019 0.000012 0.017007 2.012384 1.689495 0.308517 -0.018481 2.899651 -0.236208 1.448006 0.000960 20 H 7.634635 10.088724 14.149059 0.130207 1.137166 0.82871961E+01 0.81204922E+02 1.738967 1.640504 -0.919396 2.452304 0.998750 3.263013 8.813106 0.513279 1.217806 -0.725489 -0.027269 0.019722 0.001508 0.033687 -0.001874 -0.005912 -0.003634 -0.005080 -0.055082 -0.020179 0.007734 0.012446 1.777636 2.211560 -0.352554 0.029984 1.749828 -0.045437 1.371522 0.000574 21 H 9.517846 6.509387 14.343091 0.127019 1.037810 0.75729829E+01 0.73439028E+02 1.700181 1.616002 -0.996749 2.411479 0.997881 3.450960 9.647354 0.488425 1.293147 -0.706062 -0.002407 -0.035221 0.003218 0.035450 -0.002150 -0.004258 -0.006196 -0.003384 -0.053619 -0.019944 0.007675 0.012269 1.743668 1.651388 0.073544 0.063735 2.219272 -0.068561 1.360345 0.001082 22 H 11.487719 7.664899 13.967791 0.077209 1.366730 0.10262773E+02 0.10764825E+03 2.059302 1.889806 -1.231125 2.279362 0.993813 3.943778 11.560031 0.447469 1.304972 -0.702703 0.035208 -0.027093 -0.000275 0.044426 -0.009322 -0.001622 0.001137 -0.007506 -0.047646 -0.016019 -0.002072 0.018091 2.161763 2.789237 -0.493794 0.183316 2.126964 -0.105321 1.569087 0.000368 23 H 6.235640 8.062450 14.580526 0.109712 1.165950 0.90039931E+01 0.90810484E+02 1.822547 1.749017 -0.945391 2.429792 0.997920 3.520487 9.905386 0.476674 1.274043 -0.711558 -0.030574 0.014451 0.008564 0.034885 -0.001745 -0.005596 0.004881 0.000212 -0.042227 -0.016276 0.005292 0.010985 1.863697 2.296125 -0.178439 -0.091799 1.858269 0.028440 1.436698 0.000618 24 H 2.711327 2.788361 11.307503 0.292610 0.649481 0.44038986E+01 0.38191634E+02 1.369929 1.335494 -1.214748 2.401893 0.998425 2.880759 8.230915 0.465048 1.518719 -0.662304 0.033509 -0.009243 -0.005578 0.035205 0.003643 0.006538 0.006532 0.036973 0.007257 -0.021568 0.000990 0.020578 1.395151 1.740054 -0.008760 -0.051487 1.210911 0.077500 1.234489 0.006689 25 H 0.634156 3.529815 10.219899 0.055467 1.694859 0.15067588E+02 0.16974617E+03 2.197174 2.149971 -0.974968 2.373540 0.996308 3.900185 10.933279 0.472604 1.150410 -0.743258 0.015301 0.032414 -0.022558 0.042352 0.002811 -0.003319 -0.001290 -0.011145 -0.001640 -0.007298 0.000197 0.007100 2.179991 1.899641 -0.155988 0.076808 2.617573 -0.376517 2.022758 0.013660 26 H 1.112868 0.774468 10.074375 0.166977 0.820150 0.60432505E+01 0.56240012E+02 1.548542 1.515924 -1.054007 2.406674 0.996324 3.419338 9.841744 0.461547 1.425986 -0.678598 0.001262 -0.010949 0.018775 0.021771 0.001561 -0.000691 -0.003279 -0.004903 0.015979 -0.005577 -0.001411 0.006987 1.550948 1.348176 -0.062350 0.014982 1.928116 -0.270621 1.376553 0.000345 27 H 0.243483 1.598459 9.063363 0.147028 1.165585 0.89087153E+01 0.88362703E+02 1.725501 1.661620 -1.101741 2.350226 0.998600 3.315003 8.835479 0.531340 1.162197 -0.738377 -0.013429 0.002067 -0.001572 0.013678 -0.001331 0.006405 0.001874 -0.001586 -0.006984 -0.008050 0.002476 0.005573 1.738924 2.050235 0.066542 0.421409 1.395858 0.056737 1.770677 0.001541 28 H 1.791044 1.835064 9.139955 0.145389 1.077211 0.79681455E+01 0.77318830E+02 1.682215 1.606611 -0.805960 2.497714 0.999631 3.236913 8.701011 0.519616 1.214775 -0.725915 0.010775 0.008114 0.003418 0.013915 0.003590 0.000398 -0.000208 -0.002630 -0.007153 -0.002970 -0.002046 0.005016 1.721754 2.103244 0.107937 -0.498468 1.366869 -0.054693 1.695149 0.000375 29 H 1.669991 3.360615 16.285970 0.092885 1.327794 0.98126883E+01 0.10022808E+03 1.918984 1.774243 -1.086493 2.355667 0.996931 3.526743 9.701908 0.498466 1.203011 -0.728243 0.036875 -0.030758 0.005677 0.048353 -0.013516 0.009428 -0.005337 0.020337 0.017657 -0.019871 -0.001609 0.021480 1.991618 2.259932 -0.576403 -0.160517 2.035955 0.179235 1.678967 0.000864 30 H 0.789600 4.220371 18.213530 0.124298 1.084211 0.78032798E+01 0.74986032E+02 1.649081 1.563289 -0.867877 2.471081 0.999245 3.209605 8.460432 0.542713 1.174444 -0.735371 0.014865 -0.006587 0.030519 0.034580 -0.014303 0.004745 0.000405 0.011105 0.016933 -0.018547 0.004378 0.014169 1.688059 1.445654 -0.074469 0.201793 1.375759 0.037953 2.242764 0.000445 31 H 11.713319 5.952264 16.015345 0.118165 1.068274 0.77713145E+01 0.75903231E+02 1.735950 1.637185 -1.051213 2.382637 0.996989 3.534154 9.937639 0.484850 1.293399 -0.705542 -0.027071 0.018237 0.000598 0.032647 -0.009298 0.000334 0.002015 0.010508 0.026666 -0.015275 0.006059 0.009216 1.785175 1.991608 -0.466955 0.196420 1.731711 -0.092396 1.632206 0.000812 32 H 12.728519 5.052616 14.110763 0.089673 1.268080 0.93598630E+01 0.95540043E+02 1.934823 1.788433 -1.069839 2.361353 0.997002 3.687100 10.515959 0.468256 1.281466 -0.708880 -0.022679 0.005316 -0.040079 0.046356 -0.012382 0.009299 -0.006769 0.009480 0.023467 -0.017174 -0.002935 0.020109 2.016062 1.842283 -0.134902 0.468178 1.687493 -0.021805 2.518412 0.000410 33 H 11.637661 6.348440 18.382032 0.109958 1.142852 0.90184097E+01 0.90790092E+02 1.780072 1.734730 -0.995172 2.405949 0.997597 3.518220 9.818382 0.486220 1.251311 -0.716359 -0.026467 0.019275 -0.000009 0.032741 -0.010743 0.001922 0.002524 0.008554 0.016533 -0.014812 0.005994 0.008818 1.798147 1.776377 -0.333265 -0.015219 1.703021 0.036632 1.915041 0.000241 34 H 4.162596 2.748469 13.822267 0.086153 1.222828 0.86100613E+01 0.86068898E+02 1.888043 1.710432 -1.050704 2.368470 0.996984 3.642936 10.281215 0.480872 1.274197 -0.709906 0.001574 -0.043227 -0.002322 0.043318 -0.008229 0.004679 -0.000473 -0.005831 -0.047887 -0.017019 0.000012 0.017007 2.012378 1.689490 0.308515 0.018481 2.899641 0.236206 1.448003 0.000960 35 H 6.121465 3.667376 14.149059 0.130207 1.137170 0.82872357E+01 0.81205433E+02 1.738973 1.640510 -0.919400 2.452303 0.998750 3.263019 8.813138 0.513277 1.217809 -0.725488 0.027269 -0.019722 0.001508 0.033687 -0.001875 0.005912 0.003634 -0.005080 -0.055082 -0.020179 0.007734 0.012446 1.777643 2.211570 -0.352556 -0.029984 1.749834 0.045438 1.371526 0.000574 36 H 4.238254 7.246713 14.343091 0.127020 1.037806 0.75729444E+01 0.73438553E+02 1.700176 1.615997 -0.996745 2.411481 0.997881 3.450950 9.647316 0.488426 1.293147 -0.706063 0.002407 0.035221 0.003218 0.035450 -0.002150 0.004258 0.006196 -0.003384 -0.053619 -0.019944 0.007674 0.012269 1.743663 1.651383 0.073543 -0.063734 2.219265 0.068560 1.360342 0.001082 37 H 2.268381 6.091201 13.967791 0.077210 1.366712 0.10262612E+02 0.10764614E+03 2.059286 1.889793 -1.231108 2.279372 0.993813 3.943750 11.559930 0.447470 1.304974 -0.702703 -0.035208 0.027093 -0.000275 0.044427 -0.009322 0.001622 -0.001137 -0.007505 -0.047647 -0.016019 -0.002072 0.018091 2.161746 2.789213 -0.493788 -0.183314 2.126947 0.105319 1.569077 0.000368 38 H 7.520460 5.693650 14.580526 0.109709 1.165986 0.90043286E+01 0.90814681E+02 1.822581 1.749046 -0.945410 2.429780 0.997920 3.520532 9.905545 0.476671 1.274038 -0.711559 0.030574 -0.014451 0.008564 0.034884 -0.001745 0.005596 -0.004880 0.000212 -0.042230 -0.016277 0.005292 0.010985 1.863733 2.296177 -0.178451 0.091803 1.858303 -0.028442 1.436718 0.000618 39 H 4.089689 4.166723 1.457797 0.292608 0.649487 0.44039419E+01 0.38192086E+02 1.369934 1.335498 -1.214747 2.401891 0.998425 2.880767 8.230934 0.465049 1.518714 -0.662305 0.009243 -0.033509 0.005577 0.035205 0.003643 0.006532 0.006538 -0.036973 0.007257 -0.021568 0.000990 0.020578 1.395156 1.210914 -0.008760 0.077500 1.740063 -0.051488 1.234492 0.006690 40 H 3.348235 6.243894 2.545401 0.055467 1.694856 0.15067548E+02 0.16974557E+03 2.197169 2.149966 -0.974971 2.373539 0.996308 3.900182 10.933259 0.472605 1.150408 -0.743259 -0.032414 -0.015301 0.022558 0.042352 0.002810 -0.001291 -0.003318 0.011145 -0.001640 -0.007298 0.000197 0.007100 2.179986 2.617567 -0.155988 -0.376515 1.899637 0.076808 2.022753 0.013661 41 H 6.103582 5.765182 2.690925 0.166977 0.820150 0.60432548E+01 0.56240065E+02 1.548543 1.515924 -1.054009 2.406673 0.996324 3.419340 9.841752 0.461547 1.425986 -0.678598 0.010949 -0.001262 -0.018775 0.021771 0.001561 -0.003279 -0.000691 0.004903 0.015979 -0.005576 -0.001411 0.006987 1.550949 1.928117 -0.062350 -0.270621 1.348177 0.014982 1.376553 0.000345 42 H 5.279591 6.634567 3.701937 0.147028 1.165584 0.89087050E+01 0.88362567E+02 1.725499 1.661619 -1.101740 2.350226 0.998600 3.315002 8.835472 0.531341 1.162196 -0.738377 -0.002068 0.013429 0.001572 0.013678 -0.001331 0.001874 0.006405 0.001586 -0.006984 -0.008050 0.002476 0.005573 1.738922 1.395857 0.066542 0.056737 2.050233 0.421409 1.770675 0.001541 43 H 5.042986 5.087006 3.625345 0.145389 1.077214 0.79681722E+01 0.77319152E+02 1.682218 1.606614 -0.805965 2.497711 0.999631 3.236918 8.701027 0.519616 1.214774 -0.725915 -0.008114 -0.010775 -0.003418 0.013915 0.003590 -0.000208 0.000398 0.002630 -0.007153 -0.002970 -0.002046 0.005015 1.721756 1.366871 0.107937 -0.054693 2.103247 -0.498469 1.695152 0.000375 44 H 3.517435 5.208059 22.009930 0.092882 1.327803 0.98127676E+01 0.10022902E+03 1.918986 1.774245 -1.086491 2.355664 0.996931 3.526757 9.701930 0.498468 1.203003 -0.728245 0.030758 -0.036874 -0.005677 0.048352 -0.013516 -0.005337 0.009427 -0.020337 0.017657 -0.019871 -0.001609 0.021480 1.991619 2.035956 -0.576402 0.179234 2.259932 -0.160516 1.678969 0.000864 45 H 2.657679 6.088450 20.082370 0.124294 1.084230 0.78034364E+01 0.74987834E+02 1.649092 1.563298 -0.867898 2.471068 0.999245 3.209629 8.460483 0.542716 1.174434 -0.735373 0.006587 -0.014865 -0.030518 0.034579 -0.014301 0.000405 0.004745 -0.011103 0.016930 -0.018545 0.004377 0.014168 1.688071 1.375766 -0.074470 0.037952 1.445663 0.201798 2.242785 0.000445 46 H 0.925786 8.920831 22.280555 0.118160 1.068300 0.77715370E+01 0.75905901E+02 1.735972 1.637204 -1.051230 2.382624 0.996989 3.534195 9.937767 0.484850 1.293392 -0.705544 -0.018235 0.027071 -0.000597 0.032645 -0.009297 0.002015 0.000334 -0.010508 0.026666 -0.015274 0.006058 0.009216 1.785197 1.731732 -0.466966 -0.092397 1.991637 0.196424 1.632222 0.000812 47 H 1.825434 7.905631 24.185137 0.089669 1.268099 0.93600303E+01 0.95542124E+02 1.934837 1.788445 -1.069835 2.361352 0.997002 3.687123 10.516026 0.468256 1.281461 -0.708882 -0.005316 0.022680 0.040077 0.046355 -0.012381 -0.006769 0.009299 -0.009479 0.023466 -0.017173 -0.002935 0.020109 2.016077 1.687503 -0.134904 -0.021805 1.842296 0.468184 2.518433 0.000410 48 H 0.529610 8.996489 19.913868 0.109948 1.142924 0.90191034E+01 0.90798692E+02 1.780135 1.734786 -0.995210 2.405923 0.997597 3.518315 9.818689 0.486217 1.251295 -0.716363 -0.019272 0.026466 0.000009 0.032739 -0.010741 0.002526 0.001922 -0.008556 0.016527 -0.014811 0.005993 0.008818 1.798209 1.703083 -0.333293 0.036631 1.776445 -0.015217 1.915099 0.000241 49 H 4.129581 2.715454 24.473633 0.086154 1.222827 0.86100534E+01 0.86068812E+02 1.888043 1.710432 -1.050709 2.368468 0.996984 3.642937 10.281223 0.480871 1.274199 -0.709905 0.043228 -0.001573 0.002322 0.043319 -0.008229 -0.000472 0.004679 0.005831 -0.047889 -0.017019 0.000012 0.017007 2.012379 2.899642 0.308516 0.236206 1.689491 0.018481 1.448003 0.000960 50 H 3.210674 0.756586 24.146841 0.130209 1.137159 0.82871379E+01 0.81204255E+02 1.738964 1.640502 -0.919391 2.452308 0.998750 3.263004 8.813093 0.513277 1.217812 -0.725488 0.019722 -0.027270 -0.001508 0.033688 -0.001874 0.003635 0.005912 0.005080 -0.055083 -0.020180 0.007734 0.012446 1.777634 1.749826 -0.352552 0.045437 2.211555 -0.029984 1.371520 0.000575 51 H 13.387437 2.639796 23.952809 0.127020 1.037804 0.75729354E+01 0.73438471E+02 1.700176 1.615998 -0.996745 2.411481 0.997881 3.450955 9.647342 0.488425 1.293150 -0.706062 -0.035222 -0.002408 -0.003218 0.035450 -0.002150 0.006196 0.004259 0.003383 -0.053622 -0.019945 0.007675 0.012270 1.743664 2.219263 0.073543 0.068560 1.651385 -0.063735 1.360343 0.001082 52 H 0.786849 4.609669 24.328109 0.077209 1.366723 0.10262704E+02 0.10764733E+03 2.059294 1.889799 -1.231123 2.279364 0.993813 3.943766 11.559981 0.447470 1.304971 -0.702703 -0.027092 0.035208 0.000275 0.044426 -0.009322 -0.001137 0.001623 0.007506 -0.047646 -0.016019 -0.002072 0.018091 2.161755 2.126955 -0.493791 0.105321 2.789226 -0.183315 1.569083 0.000369 53 H 1.184400 13.113690 23.715374 0.109715 1.165933 0.90038506E+01 0.90808741E+02 1.822535 1.749006 -0.945392 2.429794 0.997920 3.520472 9.905346 0.476673 1.274048 -0.711557 0.014451 -0.030575 -0.008564 0.034885 -0.001745 -0.004880 0.005596 -0.000211 -0.042231 -0.016277 0.005292 0.010985 1.863685 1.858257 -0.178432 -0.028439 2.296105 0.091798 1.436691 0.000618 54 H 9.666411 9.589377 1.457797 0.292613 0.649470 0.44038075E+01 0.38190662E+02 1.369916 1.335482 -1.214741 2.401898 0.998425 2.880740 8.230852 0.465048 1.518725 -0.662303 -0.009243 0.033509 0.005577 0.035205 0.003643 -0.006533 -0.006538 -0.036974 0.007260 -0.021569 0.000991 0.020578 1.395137 1.210902 -0.008759 -0.077499 1.740030 0.051485 1.234480 0.006688 55 H 10.407865 7.512206 2.545401 0.055462 1.694867 0.15067667E+02 0.16974720E+03 2.197175 2.149972 -0.974963 2.373540 0.996309 3.900203 10.933317 0.472605 1.150405 -0.743260 0.032414 0.015302 0.022557 0.042352 0.002811 0.001290 0.003319 0.011146 -0.001641 -0.007298 0.000198 0.007101 2.179992 2.617575 -0.155988 0.376517 1.899642 -0.076808 2.022759 0.013658 56 H 7.652518 7.990918 2.690925 0.166977 0.820149 0.60432415E+01 0.56239906E+02 1.548541 1.515923 -1.054006 2.406674 0.996324 3.419336 9.841736 0.461547 1.425986 -0.678598 -0.010949 0.001262 -0.018775 0.021771 0.001561 0.003279 0.000691 0.004903 0.015979 -0.005577 -0.001411 0.006987 1.550947 1.928115 -0.062350 0.270620 1.348175 -0.014982 1.376552 0.000345 57 H 8.476509 7.121533 3.701937 0.147028 1.165586 0.89087270E+01 0.88362864E+02 1.725503 1.661623 -1.101744 2.350225 0.998600 3.315004 8.835489 0.531339 1.162199 -0.738377 0.002067 -0.013429 0.001572 0.013678 -0.001331 -0.001874 -0.006405 0.001586 -0.006984 -0.008050 0.002476 0.005574 1.738926 1.395860 0.066542 -0.056738 2.050239 -0.421410 1.770680 0.001540 58 H 8.713114 8.669094 3.625345 0.145389 1.077210 0.79681396E+01 0.77318771E+02 1.682216 1.606612 -0.805954 2.497717 0.999631 3.236913 8.701015 0.519615 1.214776 -0.725914 0.008114 0.010775 -0.003418 0.013915 0.003590 0.000208 -0.000398 0.002630 -0.007153 -0.002970 -0.002046 0.005015 1.721754 1.366869 0.107937 0.054693 2.103245 0.498468 1.695150 0.000374 59 H 10.238665 8.548041 22.009930 0.092886 1.327790 0.98126524E+01 0.10022762E+03 1.918981 1.774240 -1.086489 2.355669 0.996931 3.526737 9.701888 0.498466 1.203011 -0.728243 -0.030758 0.036875 -0.005677 0.048353 -0.013516 0.005337 -0.009428 -0.020337 0.017657 -0.019871 -0.001609 0.021480 1.991614 2.035951 -0.576402 -0.179234 2.259927 0.160516 1.678964 0.000864 60 H 11.098421 7.667650 20.082370 0.124299 1.084209 0.78032646E+01 0.74985851E+02 1.649079 1.563287 -0.867875 2.471082 0.999245 3.209602 8.460423 0.542713 1.174445 -0.735371 -0.006587 0.014865 -0.030519 0.034580 -0.014303 -0.000405 -0.004745 -0.011105 0.016933 -0.018547 0.004378 0.014169 1.688057 1.375758 -0.074469 -0.037953 1.445653 -0.201793 2.242761 0.000445 61 H 12.830314 4.835269 22.280555 0.118164 1.068281 0.77713779E+01 0.75904016E+02 1.735958 1.637192 -1.051224 2.382631 0.996989 3.534170 9.937700 0.484849 1.293400 -0.705542 0.018237 -0.027071 -0.000598 0.032646 -0.009298 -0.002015 -0.000334 -0.010507 0.026667 -0.015275 0.006059 0.009216 1.785183 1.731719 -0.466959 0.092397 1.991618 -0.196422 1.632214 0.000812 62 H 11.930666 5.850469 24.185137 0.089674 1.268071 0.93597830E+01 0.95538992E+02 1.934812 1.788424 -1.069831 2.361357 0.997002 3.687084 10.515890 0.468258 1.281464 -0.708881 0.005316 -0.022679 0.040079 0.046356 -0.012382 0.006770 -0.009299 -0.009480 0.023467 -0.017174 -0.002935 0.020109 2.016050 1.687484 -0.134901 0.021805 1.842272 -0.468173 2.518395 0.000410 63 H 13.226490 4.759611 19.913868 0.109956 1.142868 0.90185741E+01 0.90792146E+02 1.780088 1.734744 -0.995185 2.405941 0.997597 3.518244 9.818465 0.486218 1.251308 -0.716360 0.019275 -0.026466 0.000009 0.032741 -0.010743 -0.002524 -0.001922 -0.008554 0.016534 -0.014813 0.005995 0.008818 1.798162 1.703037 -0.333272 -0.036632 1.776395 0.015218 1.915056 0.000241 64 H 9.626519 11.040646 24.473633 0.086154 1.222820 0.86099887E+01 0.86067998E+02 1.888035 1.710426 -1.050701 2.368473 0.996984 3.642924 10.281174 0.480872 1.274199 -0.709905 -0.043228 0.001573 0.002322 0.043319 -0.008229 0.000472 -0.004679 0.005831 -0.047889 -0.017019 0.000012 0.017007 2.012370 2.899626 0.308514 -0.236205 1.689484 -0.018480 1.447998 0.000960 65 H 10.545426 12.999514 24.146841 0.130208 1.137164 0.82871822E+01 0.81204810E+02 1.738970 1.640507 -0.919396 2.452306 0.998750 3.263013 8.813128 0.513276 1.217813 -0.725488 -0.019722 0.027270 -0.001508 0.033688 -0.001875 -0.003634 -0.005912 0.005080 -0.055083 -0.020180 0.007734 0.012446 1.777640 1.749832 -0.352553 -0.045437 2.211563 0.029984 1.371524 0.000575 66 H 0.368663 11.116304 23.952809 0.127021 1.037798 0.75728749E+01 0.73437718E+02 1.700168 1.615991 -0.996739 2.411485 0.997882 3.450938 9.647275 0.488427 1.293148 -0.706062 0.035222 0.002408 -0.003218 0.035451 -0.002150 -0.006196 -0.004259 0.003384 -0.053622 -0.019945 0.007675 0.012270 1.743655 2.219252 0.073542 -0.068559 1.651377 0.063734 1.360338 0.001082 67 H 12.969251 9.146431 24.328109 0.077211 1.366701 0.10262506E+02 0.10764473E+03 2.059274 1.889783 -1.231103 2.279375 0.993813 3.943731 11.559853 0.447471 1.304973 -0.702703 0.027093 -0.035209 0.000275 0.044427 -0.009321 0.001137 -0.001622 0.007505 -0.047647 -0.016019 -0.002071 0.018090 2.161733 2.126934 -0.493784 -0.105318 2.789196 0.183312 1.569070 0.000369 68 H 12.571700 0.642410 23.715374 0.109711 1.165973 0.90042214E+01 0.90813393E+02 1.822573 1.749040 -0.945415 2.429780 0.997920 3.520525 9.905537 0.476670 1.274044 -0.711557 -0.014450 0.030575 -0.008564 0.034885 -0.001745 0.004880 -0.005596 -0.000211 -0.042233 -0.016278 0.005293 0.010985 1.863725 1.858296 -0.178444 0.028441 2.296164 -0.091802 1.436715 0.000619 69 H 10.967739 2.711327 14.223097 0.292618 0.649453 0.44036741E+01 0.38189244E+02 1.369897 1.335466 -1.214737 2.401902 0.998425 2.880715 8.230773 0.465049 1.518734 -0.662301 0.009244 0.033509 0.005577 0.035205 -0.003642 0.006533 -0.006538 -0.036976 0.007264 -0.021571 0.000992 0.020579 1.395118 1.210890 0.008758 0.077498 1.739995 0.051481 1.234468 0.006687 70 H 10.226285 0.634156 15.310701 0.055454 1.694884 0.15067842E+02 0.16974959E+03 2.197184 2.149980 -0.974958 2.373538 0.996309 3.900234 10.933401 0.472606 1.150400 -0.743261 -0.032415 0.015303 0.022556 0.042352 -0.002812 -0.001289 0.003320 0.011146 -0.001642 -0.007299 0.000199 0.007101 2.180001 2.617588 0.155989 -0.376521 1.899648 -0.076809 2.022768 0.013654 71 H 12.981632 1.112868 15.456225 0.166977 0.820148 0.60432286E+01 0.56239759E+02 1.548540 1.515921 -1.054004 2.406675 0.996324 3.419333 9.841726 0.461547 1.425987 -0.678597 0.010949 0.001262 -0.018775 0.021771 -0.001561 -0.003280 0.000691 0.004902 0.015979 -0.005577 -0.001411 0.006987 1.550946 1.928113 0.062350 -0.270620 1.348175 -0.014982 1.376551 0.000345 72 H 12.157641 0.243483 16.467237 0.147029 1.165588 0.89087495E+01 0.88363152E+02 1.725506 1.661625 -1.101751 2.350222 0.998600 3.315007 8.835503 0.531338 1.162199 -0.738376 -0.002067 -0.013430 0.001572 0.013678 0.001331 0.001874 -0.006405 0.001585 -0.006984 -0.008050 0.002476 0.005574 1.738929 1.395862 -0.066543 0.056738 2.050242 -0.421411 1.770683 0.001540 73 H 11.921036 1.791044 16.390645 0.145389 1.077208 0.79681178E+01 0.77318520E+02 1.682215 1.606611 -0.805948 2.497720 0.999631 3.236910 8.701010 0.519615 1.214778 -0.725914 -0.008114 0.010775 -0.003418 0.013915 -0.003590 -0.000208 -0.000398 0.002630 -0.007153 -0.002970 -0.002046 0.005016 1.721754 1.366868 -0.107936 -0.054692 2.103243 0.498468 1.695149 0.000374 74 H 10.395485 1.669991 9.244630 0.092885 1.327798 0.98127195E+01 0.10022844E+03 1.918983 1.774242 -1.086497 2.355663 0.996931 3.526750 9.701917 0.498467 1.203006 -0.728244 0.030758 0.036874 -0.005677 0.048353 0.013516 -0.005337 -0.009428 -0.020338 0.017658 -0.019872 -0.001609 0.021481 1.991617 2.035953 0.576402 0.179234 2.259930 0.160517 1.678967 0.000864 75 H 9.535729 0.789600 7.317070 0.124298 1.084216 0.78033190E+01 0.74986496E+02 1.649084 1.563292 -0.867881 2.471078 0.999245 3.209612 8.460453 0.542713 1.174443 -0.735371 0.006587 0.014865 -0.030519 0.034580 0.014302 0.000405 -0.004745 -0.011105 0.016932 -0.018547 0.004378 0.014169 1.688063 1.375762 0.074470 0.037953 1.445657 -0.201794 2.242769 0.000445 76 H 7.803836 11.713319 9.515255 0.118163 1.068284 0.77714037E+01 0.75904324E+02 1.735960 1.637194 -1.051222 2.382631 0.996989 3.534175 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0.86099452E+01 0.86067439E+02 1.888029 1.710421 -1.050692 2.368477 0.996984 3.642912 10.281127 0.480873 1.274198 -0.709906 0.043228 0.001573 0.002322 0.043319 0.008229 -0.000472 -0.004679 0.005831 -0.047888 -0.017019 0.000012 0.017007 2.012363 2.899615 -0.308512 0.236203 1.689479 -0.018480 1.447994 0.000960 80 H 10.088724 6.121465 11.381541 0.130209 1.137157 0.82871140E+01 0.81203948E+02 1.738961 1.640499 -0.919387 2.452311 0.998750 3.262996 8.813062 0.513278 1.217811 -0.725488 0.019722 0.027270 -0.001508 0.033688 0.001875 0.003635 -0.005912 0.005080 -0.055083 -0.020180 0.007734 0.012446 1.777630 1.749822 0.352551 0.045437 2.211551 0.029984 1.371518 0.000575 81 H 6.509387 4.238254 11.187509 0.127021 1.037800 0.75728939E+01 0.73437962E+02 1.700171 1.615994 -0.996742 2.411484 0.997882 3.450942 9.647296 0.488426 1.293150 -0.706062 -0.035222 0.002408 -0.003218 0.035450 0.002150 0.006196 -0.004259 0.003384 -0.053621 -0.019944 0.007675 0.012270 1.743659 2.219256 -0.073543 0.068560 1.651380 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6.348440 2.118439 7.148568 0.109954 1.142879 0.90186732E+01 0.90793379E+02 1.780097 1.734753 -0.995186 2.405939 0.997597 3.518259 9.818515 0.486218 1.251307 -0.716360 0.019273 0.026466 0.000009 0.032740 0.010742 -0.002525 0.001922 -0.008554 0.016530 -0.014811 0.005994 0.008817 1.798172 1.703046 0.333275 -0.036632 1.776404 -0.015219 1.915065 0.000241 94 H 2.748469 9.593504 11.708333 0.086155 1.222812 0.86099234E+01 0.86067159E+02 1.888026 1.710418 -1.050688 2.368479 0.996984 3.642907 10.281106 0.480874 1.274197 -0.709906 -0.043228 -0.001573 0.002322 0.043319 0.008229 0.000472 0.004680 0.005831 -0.047888 -0.017019 0.000012 0.017007 2.012359 2.899611 -0.308512 -0.236203 1.689476 0.018480 1.447992 0.000960 95 H 3.667376 7.634635 11.381541 0.130209 1.137163 0.82871680E+01 0.81204623E+02 1.738968 1.640505 -0.919394 2.452307 0.998750 3.263006 8.813102 0.513276 1.217812 -0.725488 -0.019722 -0.027270 -0.001508 0.033688 0.001875 -0.003634 0.005912 0.005080 -0.055083 -0.020180 0.007734 0.012446 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1.700176 1.615997 -0.996746 2.411481 0.997881 3.450950 9.647322 0.488426 1.293149 -0.706062 0.002407 -0.035222 0.003218 0.035450 0.002150 0.004258 -0.006196 -0.003384 -0.053620 -0.019944 0.007675 0.012269 1.743663 1.651383 -0.073543 -0.063735 2.219264 -0.068560 1.360342 0.001082 127 H 9.146431 0.786849 1.202491 0.077210 1.366714 0.10262627E+02 0.10764630E+03 2.059284 1.889791 -1.231113 2.279369 0.993813 3.943753 11.559925 0.447471 1.304970 -0.702704 -0.035208 -0.027093 -0.000275 0.044426 0.009321 0.001623 0.001137 -0.007506 -0.047646 -0.016019 -0.002072 0.018090 2.161744 2.789210 0.493787 -0.183314 2.126945 -0.105319 1.569076 0.000369 128 H 0.642410 1.184400 1.815226 0.109710 1.165974 0.90042169E+01 0.90813258E+02 1.822569 1.749035 -0.945404 2.429784 0.997920 3.520511 9.905465 0.476673 1.274038 -0.711559 0.030574 0.014451 0.008564 0.034885 0.001745 0.005596 0.004880 0.000212 -0.042230 -0.016277 0.005292 0.010985 1.863719 2.296159 0.178449 0.091802 1.858290 0.028441 1.436710 0.000619 129 C 0.543366 11.402431 11.521960 0.589703 22.378497 0.24754896E+03 0.51123047E+04 7.348048 5.629507 0.020141 2.078295 0.999332 21.980078 61.423224 0.617788 0.480077 -1.015618 0.053933 0.046900 0.067430 0.098261 -0.074734 -0.015647 0.038070 -0.121185 -0.110014 -0.078031 -0.046965 0.124996 8.665274 12.255285 2.817620 -1.220332 5.663678 -1.969567 8.076858 0.008544 130 C 12.965124 11.070909 10.692215 0.122058 22.951791 0.33835974E+03 0.74794725E+04 6.980641 6.047690 -0.161514 1.976058 0.998924 25.707495 71.908922 0.683569 0.405351 -1.070268 -0.131985 0.057857 0.003796 0.144159 -0.000272 -0.019523 -0.004452 -0.032272 0.083132 -0.036040 0.001798 0.034242 7.556481 8.444055 0.462535 -0.003656 6.592934 -1.338802 7.632454 0.015050 131 C 12.751905 12.127378 9.648014 -0.506568 25.973204 0.43779266E+03 0.10347376E+05 7.483293 6.803820 0.192707 2.013666 0.998173 32.573328 94.995531 0.653546 0.396523 -1.073462 -0.005653 -0.057386 0.076276 0.095620 0.013528 -0.022839 -0.010771 -0.013965 0.023889 -0.027332 -0.005219 0.032551 7.767067 7.661364 -0.238289 0.759043 7.448245 -1.483677 8.191591 0.009889 132 C 12.839944 9.853494 16.229802 0.086425 26.806111 0.32412850E+03 0.71241156E+04 7.919605 6.082769 0.094273 2.042540 0.999711 26.308455 74.597154 0.650992 0.428072 -1.050472 0.043966 -0.001219 -0.041319 0.060347 0.002031 -0.021553 0.015566 -0.001554 -0.111721 -0.048178 0.020791 0.027387 9.386563 7.948813 -2.810826 1.979070 7.219937 -2.999543 12.990940 -0.000948 133 C 13.370929 9.355524 17.396551 -0.200687 33.898570 0.44679865E+03 0.10562841E+05 9.113590 7.048402 0.259753 2.053774 0.999706 29.699771 85.266040 0.621350 0.416966 -1.065202 0.015256 0.001485 0.004460 0.015964 -0.010481 -0.015626 0.006560 -0.003149 0.074637 -0.024496 -0.008092 0.032588 10.956716 8.749306 -3.255214 2.793834 8.182076 -4.147784 15.938765 0.008321 134 C 0.781346 8.565923 17.335277 0.162324 34.835270 0.38141376E+03 0.86728338E+04 9.556036 6.633236 -0.182549 1.963588 0.999435 25.721769 72.571960 0.622667 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0.44422354E+03 0.10544742E+05 10.938614 7.091055 0.016959 1.971821 0.999282 30.270703 88.663565 0.607883 0.424474 -1.054633 -0.009751 0.009239 -0.008551 0.015924 -0.022140 -0.010246 -0.011374 0.014139 -0.053335 -0.031410 -0.000774 0.032184 16.029637 8.259687 -2.078595 4.588702 8.103030 -4.645280 31.726194 0.008929 138 C 9.571494 10.083221 13.911624 0.087292 27.729241 0.31096876E+03 0.67743397E+04 8.133156 5.975276 0.225409 2.089394 0.999812 26.021296 73.808002 0.653018 0.430557 -1.047417 0.044729 -0.050256 -0.000198 0.067278 -0.018027 0.009015 0.000473 -0.059946 0.092200 -0.051291 0.019305 0.031986 9.825105 14.051410 2.764721 -0.730268 11.023586 -1.239784 4.400318 0.008967 139 C 8.395348 9.553611 14.128634 -0.209413 33.858815 0.41091654E+03 0.95317603E+04 9.048301 6.716533 0.215477 2.038979 0.999777 29.504372 84.436255 0.641385 0.411688 -1.066535 -0.002184 -0.006887 0.000333 0.007232 -0.023185 -0.004945 0.010595 0.015653 -0.031811 -0.022481 -0.009754 0.032235 10.937898 14.953599 3.944715 -0.756590 12.925561 -1.399052 4.934532 0.013764 140 C 8.296304 8.175250 14.335432 0.152421 36.014053 0.40405255E+03 0.92923740E+04 9.701446 6.792541 -0.112149 1.981455 0.999347 25.957905 72.918049 0.621956 0.428211 -1.060729 0.002389 -0.002902 -0.010393 0.011052 0.006890 -0.005167 0.000482 0.000229 -0.104876 -0.035487 0.010925 0.024562 12.867526 19.169933 6.350899 -0.765247 14.228835 -1.157135 5.203811 0.024744 141 C 9.510968 7.433796 14.243522 -0.222807 36.310663 0.49457765E+03 0.12021513E+05 9.614150 7.462902 0.037082 1.976364 0.999374 30.920306 90.707479 0.596718 0.422291 -1.059325 -0.011727 0.001487 -0.009814 0.015364 0.012987 -0.001612 -0.013584 -0.044474 -0.074621 -0.027916 -0.013057 0.040973 11.472322 17.365062 2.927236 0.032366 11.860029 -0.675642 5.191876 0.021505 142 C 10.689865 8.142236 13.995875 0.049123 30.306216 0.36568524E+03 0.83063989E+04 8.629314 6.474649 0.064601 2.010879 0.999753 27.963512 81.332617 0.627255 0.429889 -1.046479 -0.026338 0.045749 -0.004676 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-0.161509 1.976060 0.998924 25.707453 71.908778 0.683570 0.405351 -1.070269 0.131987 -0.057856 0.003797 0.144161 -0.000272 0.019522 0.004453 -0.032271 0.083131 -0.036039 0.001798 0.034242 7.556458 8.444013 0.462531 0.003650 6.592923 1.338798 7.632439 0.015049 146 C 1.004195 1.628722 9.648014 -0.506569 25.973184 0.43779198E+03 0.10347355E+05 7.483290 6.803814 0.192707 2.013666 0.998173 32.573296 94.995404 0.653546 0.396523 -1.073462 0.005654 0.057386 0.076276 0.095620 0.013529 0.022839 0.010772 -0.013965 0.023888 -0.027333 -0.005220 0.032553 7.767066 7.661360 -0.238287 -0.759037 7.448243 1.483684 8.191595 0.009887 147 C 0.916156 3.902606 16.229802 0.086427 26.805879 0.32412482E+03 0.71240159E+04 7.919554 6.082727 0.094288 2.042548 0.999711 26.308353 74.596807 0.650995 0.428071 -1.050473 -0.043965 0.001221 -0.041323 0.060350 0.002029 0.021553 -0.015565 -0.001553 -0.111729 -0.048179 0.020790 0.027389 9.386518 7.948778 -2.810816 -1.979082 7.219901 2.999539 12.990875 -0.000946 148 C 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13.989154 0.054257 265 N 4.301532 10.742138 11.731311 -0.231298 42.002507 0.54826253E+03 0.13477905E+05 10.252417 7.662897 -0.271296 1.923052 0.999105 28.801267 81.050207 0.620360 0.401632 -1.088315 0.049228 -0.127783 -0.018859 0.138230 0.034300 -0.010218 -0.022049 0.076132 -0.001153 -0.056426 -0.000566 0.056992 12.709135 15.484897 -3.152291 -2.392995 16.638723 0.742007 6.003784 0.087416 266 N 2.886030 11.866012 13.990769 -0.684677 46.679570 0.83459492E+03 0.22803160E+05 10.899437 9.415204 -0.218661 1.857309 0.998847 36.251032 107.762336 0.562823 0.398304 -1.089919 -0.109690 0.073237 0.093244 0.161524 -0.006274 -0.011686 0.026281 -0.214267 0.168043 -0.135955 0.039090 0.096866 12.054295 8.157744 -1.647038 -2.976107 15.668406 2.607938 12.336734 0.330111 267 N 6.459865 11.026890 2.277330 -0.205024 37.327170 0.51689163E+03 0.12551284E+05 9.563184 7.517033 -0.324713 1.923705 0.998043 28.163542 79.395152 0.615308 0.409944 -1.080136 0.069777 0.019755 0.114171 0.135256 -0.008852 -0.047760 -0.014070 0.002895 -0.105037 -0.066238 0.019402 0.046837 11.381355 11.218292 3.618221 1.435095 8.936379 2.914223 13.989394 0.054259 268 N 3.864088 11.179582 1.033989 -0.231284 42.002207 0.54825872E+03 0.13477779E+05 10.252346 7.662855 -0.271270 1.923060 0.999105 28.801150 81.049628 0.620364 0.401631 -1.088316 -0.127782 0.049227 0.018860 0.138229 0.034299 0.022051 0.010217 -0.076132 -0.001140 -0.056428 -0.000561 0.056990 12.709024 16.638560 -3.152206 -0.741977 15.484776 2.392963 6.003736 0.087410 269 N 4.987962 9.764080 24.305131 -0.684568 46.677143 0.83453812E+03 0.22801224E+05 10.899079 9.414894 -0.218644 1.857325 0.998847 36.249827 107.757903 0.562831 0.398305 -1.089918 0.073232 -0.109689 -0.093246 0.161523 -0.006278 -0.026279 0.011673 0.214225 0.167998 -0.135926 0.039076 0.096849 12.053892 15.667981 -1.646952 -2.607827 8.157437 2.975957 12.336257 0.330168 270 N 7.296235 2.729210 2.277330 -0.205008 37.326626 0.51688277E+03 0.12551004E+05 9.563063 7.516948 -0.324684 1.923718 0.998043 28.163248 79.393885 0.615315 0.409942 -1.080138 -0.069777 -0.019754 0.114171 0.135255 -0.008853 0.047759 0.014070 0.002894 -0.105037 -0.066238 0.019403 0.046836 11.381194 11.218144 3.618170 -1.435046 8.936258 -2.914148 13.989179 0.054256 271 N 9.892012 2.576518 1.033989 -0.231283 42.002096 0.54825689E+03 0.13477724E+05 10.252332 7.662844 -0.271273 1.923061 0.999105 28.801098 81.049466 0.620364 0.401631 -1.088316 0.127782 -0.049228 0.018860 0.138229 0.034299 -0.022049 -0.010217 -0.076132 -0.001142 -0.056428 -0.000562 0.056990 12.709007 16.638526 -3.152206 0.741987 15.484759 -2.392969 6.003734 0.087410 272 N 8.768138 3.992020 24.305131 -0.684617 46.678354 0.83456606E+03 0.22802179E+05 10.899254 9.415043 -0.218651 1.857317 0.998847 36.250469 107.760282 0.562827 0.398304 -1.089919 -0.073236 0.109689 -0.093244 0.161523 -0.006276 0.026280 -0.011680 0.214246 0.168022 -0.135941 0.039083 0.096858 12.054092 15.668204 -1.646984 2.607868 8.157581 -2.976031 12.336491 0.330140 273 O 0.416810 10.981495 12.747429 -0.548485 40.424745 0.63121641E+03 0.15784264E+05 9.369628 7.795385 0.304825 2.132715 0.998181 28.305669 75.712109 0.678472 0.361017 -1.138190 -0.019522 0.048930 -0.012330 0.054104 0.003262 -0.040953 -0.037866 0.000997 0.085346 -0.050393 -0.017514 0.067907 10.861278 11.368390 2.565456 -2.957728 7.986554 -4.070824 13.228889 0.096633 274 O 1.504917 11.883895 11.024113 -0.504539 36.380570 0.49361955E+03 0.11625495E+05 8.778670 6.935579 0.311622 2.171132 0.995872 26.594205 69.382907 0.711676 0.365430 -1.132990 -0.008898 0.011227 0.044317 0.046575 -0.014335 -0.028125 0.017136 -0.018072 -0.150968 -0.061982 0.011251 0.050732 10.560992 16.649945 3.995230 -3.353233 7.679901 -2.057824 7.353130 0.028241 275 O 13.339290 2.774605 12.747429 -0.548484 40.424643 0.63121409E+03 0.15784189E+05 9.369610 7.795367 0.304834 2.132719 0.998181 28.305624 75.711913 0.678473 0.361017 -1.138190 0.019521 -0.048930 -0.012331 0.054105 0.003262 0.040952 0.037866 0.000995 0.085346 -0.050393 -0.017515 0.067907 10.861266 11.368348 2.565447 2.957731 7.986543 4.070834 13.228908 0.096633 276 O 12.251183 1.872205 11.024113 -0.504536 36.380554 0.49361906E+03 0.11625481E+05 8.778669 6.935577 0.311621 2.171132 0.995872 26.594188 69.382859 0.711676 0.365430 -1.132990 0.008898 -0.011227 0.044318 0.046576 -0.014334 0.028125 -0.017136 -0.018071 -0.150969 -0.061983 0.011252 0.050731 10.560995 16.649945 3.995234 3.353246 7.679904 2.057831 7.353137 0.028241 277 O 4.103445 7.294860 0.017871 -0.548480 40.424548 0.63121230E+03 0.15784133E+05 9.369594 7.795355 0.304833 2.132719 0.998181 28.305592 75.711805 0.678474 0.361017 -1.138191 0.048930 -0.019521 0.012330 0.054104 0.003263 0.037865 0.040952 -0.000997 0.085347 -0.050392 -0.017515 0.067907 10.861243 7.986532 2.565453 4.070811 11.368353 2.957728 13.228844 0.096636 278 O 5.005845 8.382967 1.741187 -0.504538 36.380730 0.49362186E+03 0.11625564E+05 8.778699 6.935597 0.311624 2.171131 0.995872 26.594262 69.383119 0.711675 0.365430 -1.132990 0.011226 -0.008898 -0.044317 0.046575 -0.014335 -0.017136 0.028125 0.018073 -0.150968 -0.061983 0.011251 0.050732 10.561036 7.679936 3.995260 2.057836 16.650014 3.353259 7.353157 0.028243 279 O 9.652655 6.461240 0.017871 -0.548480 40.424299 0.63120749E+03 0.15783979E+05 9.369550 7.795320 0.304840 2.132723 0.998181 28.305493 75.711402 0.678476 0.361016 -1.138191 -0.048930 0.019521 0.012332 0.054105 0.003264 -0.037866 -0.040952 -0.000995 0.085344 -0.050392 -0.017515 0.067907 10.861196 7.986496 2.565435 -4.070802 11.368278 -2.957707 13.228814 0.096634 280 O 8.750255 5.373133 1.741187 -0.504538 36.380676 0.49362115E+03 0.11625543E+05 8.778691 6.935593 0.311619 2.171130 0.995872 26.594240 69.383051 0.711675 0.365430 -1.132990 -0.011227 0.008898 -0.044317 0.046575 -0.014334 0.017136 -0.028126 0.018073 -0.150968 -0.061983 0.011251 0.050732 10.561022 7.679926 3.995253 -2.057835 16.649987 -3.353252 7.353153 0.028240 281 O 10.981495 13.339290 12.783171 -0.548468 40.423937 0.63120085E+03 0.15783769E+05 9.369486 7.795271 0.304858 2.132731 0.998181 28.305369 75.710921 0.678480 0.361016 -1.138192 0.048930 0.019521 0.012333 0.054105 -0.003265 0.037865 -0.040951 -0.000997 0.085346 -0.050390 -0.017517 0.067907 10.861111 7.986435 -2.565398 4.070764 11.368174 -2.957680 13.228723 0.096640 282 O 11.883895 12.251183 14.506487 -0.504534 36.380892 0.49362450E+03 0.11625644E+05 8.778730 6.935620 0.311620 2.171128 0.995872 26.594318 69.383358 0.711673 0.365431 -1.132989 0.011227 0.008896 -0.044318 0.046575 0.014334 -0.017137 -0.028125 0.018073 -0.150970 -0.061984 0.011252 0.050732 10.561069 7.679960 -3.995268 2.057842 16.650068 -3.353271 7.353178 0.028243 283 O 2.774605 0.416810 12.783171 -0.548471 40.423936 0.63120126E+03 0.15783782E+05 9.369488 7.795276 0.304851 2.132728 0.998181 28.305370 75.710940 0.678479 0.361016 -1.138192 -0.048931 -0.019521 0.012333 0.054105 -0.003264 -0.037865 0.040951 -0.000996 0.085345 -0.050390 -0.017516 0.067906 10.861113 7.986438 -2.565405 -4.070760 11.368190 2.957682 13.228711 0.096637 284 O 1.872205 1.504917 14.506487 -0.504541 36.381005 0.49362608E+03 0.11625691E+05 8.778752 6.935634 0.311615 2.171126 0.995872 26.594349 69.383482 0.711672 0.365431 -1.132989 -0.011227 -0.008897 -0.044317 0.046575 0.014334 0.017137 0.028127 0.018074 -0.150970 -0.061985 0.011252 0.050733 10.561104 7.679987 -3.995294 -2.057854 16.650126 3.353294 7.353200 0.028240 285 O 7.294860 9.652655 -0.017871 -0.548479 40.424377 0.63120943E+03 0.15784041E+05 9.369565 7.795335 0.304839 2.132722 0.998181 28.305530 75.711559 0.678475 0.361017 -1.138191 -0.019521 -0.048931 -0.012331 0.054105 -0.003263 -0.040951 0.037866 0.000996 0.085346 -0.050392 -0.017515 0.067907 10.861208 11.368289 -2.565427 -2.957712 7.986502 4.070805 13.228834 0.096636 286 O 8.382967 8.750255 23.789413 -0.504540 36.380780 0.49362249E+03 0.11625583E+05 8.778711 6.935604 0.311618 2.171129 0.995872 26.594266 69.383159 0.711674 0.365431 -1.132990 -0.008897 -0.011227 0.044317 0.046575 0.014334 -0.028126 -0.017137 -0.018073 -0.150971 -0.061984 0.011252 0.050732 10.561052 16.650041 -3.995260 -3.353272 7.679945 2.057842 7.353168 0.028240 287 O 6.461240 4.103445 -0.017871 -0.548472 40.424078 0.63120409E+03 0.15783872E+05 9.369511 7.795295 0.304853 2.132728 0.998181 28.305430 75.711165 0.678478 0.361016 -1.138191 0.019521 0.048930 -0.012332 0.054105 -0.003264 0.040951 -0.037865 0.000997 0.085346 -0.050390 -0.017517 0.067907 10.861135 11.368216 -2.565399 2.957681 7.986447 -4.070764 13.228742 0.096638 288 O 5.373133 5.005845 23.789413 -0.504535 36.380787 0.49362277E+03 0.11625592E+05 8.778712 6.935608 0.311619 2.171129 0.995872 26.594271 69.383193 0.711674 0.365431 -1.132989 0.008896 0.011227 0.044318 0.046576 0.014334 0.028125 0.017137 -0.018072 -0.150971 -0.061984 0.011252 0.050732 10.561046 16.650040 -3.995248 3.353258 7.679938 -2.057834 7.353160 0.028242 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 13.030690 The total net atomic charge of the unit cell is 0.000001 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= 256922 The rms potential error without charges in kcal/mol is= 1.77332 The rms potential error with partial charges in kcal/mol is= 0.87517 The RRMSE value at monopole order= 0.49352 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.87777 The RRMSE value at monopole order with cloud penetration is= 0.49499 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30529 The RRMSE value at dipole order= 0.17216 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31354 The RRMSE value at dipole order with cloud penetration= 0.17681 ****************************************************** 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.