128 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.136000 0.000000 0.000000 }, { 6.568007 12.455015 0.000000 }, { 6.568029 0.000008 12.455004 }] Cu 11.494023 3.113760 9.109590 0.233828 Cu 18.062024 3.113760 9.572916 0.233981 Cu 14.778024 3.345423 9.341253 0.233843 Cu 8.210023 2.882096 9.341253 0.233970 Cu 14.778013 9.341263 3.345414 0.233826 Cu 8.210012 9.341263 2.882088 0.233977 Cu 11.494012 9.109600 3.113751 0.233844 Cu 18.062013 9.572927 3.113751 0.233974 H 10.165967 4.259619 6.162736 0.131218 H 9.911132 4.767785 7.607516 0.117680 H 10.165952 1.967892 0.064766 0.131667 H 16.479139 1.459735 11.074990 0.118258 H 13.449978 6.292280 10.487113 0.132197 H 13.195140 4.847499 10.995278 0.118226 H 13.449976 12.390254 8.195393 0.130709 H 6.627131 1.380021 7.687228 0.118228 H 16.106081 12.390256 10.487113 0.131660 H 9.792914 1.380023 10.995278 0.118255 H 16.106072 6.292279 8.195393 0.131218 H 16.360909 4.847497 7.687228 0.117682 H 12.822052 4.259615 0.064766 0.130714 H 19.644916 4.767787 11.074990 0.118236 H 12.822065 1.967896 6.162736 0.132197 H 13.076907 1.459733 7.607516 0.118225 H 16.106069 8.195404 6.292268 0.131218 H 16.360904 7.687238 4.847488 0.117680 H 16.106084 10.487131 12.390238 0.131666 H 9.792897 10.995288 1.380014 0.118258 H 12.822058 6.162743 1.967891 0.132197 H 13.076896 7.607524 1.459726 0.118226 H 12.822060 0.064769 4.259611 0.130708 H 19.644905 11.075002 4.767776 0.118228 H 10.165955 0.064767 1.967891 0.131660 H 16.479122 11.075000 1.459726 0.118255 H 10.165964 6.162744 4.259611 0.131217 H 9.911127 7.607526 4.767776 0.117682 H 13.449984 8.195408 12.390238 0.130714 H 6.627120 7.687236 1.380014 0.118236 H 13.449971 10.487127 6.292268 0.132197 H 13.195129 10.995290 4.847488 0.118225 H 8.743339 5.994603 5.994593 0.116414 H 9.669429 6.872682 6.872671 0.107172 H 8.743322 0.232909 0.232909 0.117440 H 22.805444 11.809853 11.809835 0.107888 H 12.027354 6.460424 12.222095 0.117123 H 6.385414 5.582338 0.645169 0.107041 H 12.027344 12.222110 6.460411 0.117123 H 6.385423 0.645173 5.582333 0.107045 H 17.528714 12.222114 12.222095 0.117440 H 3.466592 0.645170 0.645169 0.107888 H 17.528697 6.460420 6.460411 0.116414 H 16.602607 5.582341 5.582333 0.107172 H 14.244682 5.994599 0.232909 0.117123 H 19.886622 6.872685 11.809835 0.107041 H 14.244692 0.232913 5.994593 0.117123 H 19.886613 11.809850 6.872671 0.107045 C 11.796147 5.176309 6.949892 0.240339 C 10.313092 4.991974 6.765558 -0.278691 C 18.364156 1.051211 11.732614 0.239975 C 16.881102 1.235545 11.916948 -0.279549 C 15.080158 5.505124 11.403802 0.239457 C 13.597103 5.689458 11.219468 -0.280654 C 8.512145 0.722396 7.278704 0.239150 C 7.029091 0.538061 7.463038 -0.278363 C 7.907899 0.722398 11.403802 0.239969 C 9.390953 0.538064 11.219468 -0.279520 C 14.475892 5.505121 7.278704 0.240337 C 15.958947 5.689456 7.463038 -0.278692 C 17.759902 5.176312 11.732614 0.239159 C 19.242957 4.991978 11.916948 -0.278397 C 11.191889 1.051208 6.949892 0.239456 C 12.674943 1.235542 6.765558 -0.280654 C 14.475889 7.278714 5.505112 0.240338 C 15.958944 7.463049 5.689446 -0.278691 C 7.907880 11.403812 0.722390 0.239974 C 9.390934 11.219478 0.538056 -0.279549 C 11.191878 6.949899 1.051202 0.239456 C 12.674933 6.765565 1.235536 -0.280653 C 17.759891 11.732627 5.176300 0.239149 C 19.242945 11.916962 4.991966 -0.278363 C 18.364137 11.732625 1.051202 0.239969 C 16.881083 11.916959 1.235536 -0.279519 C 11.796144 6.949902 5.176300 0.240337 C 10.313089 6.765567 4.991966 -0.278692 C 8.512134 7.278711 0.722390 0.239160 C 7.029079 7.463045 0.538056 -0.278397 C 15.080147 11.403815 5.505112 0.239456 C 13.597093 11.219481 5.689446 -0.280654 C 12.460827 6.136590 6.136580 -0.069939 C 9.661546 6.193883 6.193873 -0.137768 C 12.460810 0.090922 0.090922 -0.069082 C 9.661528 0.033629 0.033629 -0.139528 C 15.744842 6.318437 12.364082 -0.068834 C 12.945560 6.261144 12.421375 -0.137990 C 15.744831 12.364097 6.318424 -0.068837 C 12.945550 12.421390 6.261131 -0.137998 C 13.811226 12.364101 12.364082 -0.069077 C 16.610508 12.421394 12.421375 -0.139528 C 13.811209 6.318433 6.318424 -0.069933 C 16.610490 6.261140 6.261131 -0.137768 C 10.527194 6.136586 0.090922 -0.068828 C 13.326476 6.193879 0.033629 -0.137990 C 10.527205 0.090926 6.136580 -0.068832 C 13.326486 0.033633 6.193873 -0.137998 I 13.136026 1.794276 10.660736 -0.383354 I 6.568021 4.433243 8.021770 -0.383490 I 16.420020 1.794275 8.021770 -0.383475 I 9.852027 4.433245 10.660736 -0.383464 I 13.136010 10.660747 1.794268 -0.383354 I 6.568015 8.021780 4.433234 -0.383488 I 9.852016 10.660748 4.433234 -0.383473 I 16.420009 8.021778 1.794268 -0.383465 N 12.446381 4.452673 7.835443 -0.143764 N 19.014386 1.774847 10.847063 -0.144171 N 15.730387 4.619572 10.680166 -0.143781 N 9.162380 1.607948 8.002340 -0.142701 N 7.257666 1.607949 10.680166 -0.144169 N 13.825661 4.619570 8.002340 -0.143754 N 17.109668 4.452675 10.847063 -0.142697 N 10.541659 1.774845 7.835443 -0.143774 N 13.825655 8.002350 4.619561 -0.143764 N 7.257650 10.680176 1.607941 -0.144172 N 10.541649 7.835451 1.774838 -0.143781 N 17.109656 10.847075 4.452664 -0.142700 N 19.014370 10.847074 1.774838 -0.144169 N 12.446375 7.835453 4.452664 -0.143754 N 9.162368 8.002348 1.607941 -0.142697 N 15.730377 10.680178 4.619561 -0.143774 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 11.494023 3.113760 9.109590 0.233828 106.177415 0.22820498E+04 0.76904631E+05 21.061476 17.986462 0.642839 1.959788 0.997947 58.349199 168.111929 0.341886 0.531616 -1.057189 0.000065 0.000067 0.019403 0.019403 -0.025998 0.000362 -0.000001 0.031850 -0.001274 -0.030276 -0.000427 0.030703 24.667595 26.100777 7.394086 -0.000742 24.900503 0.000428 23.001505 -0.000003 2 Cu 18.062024 3.113760 9.572916 0.233981 106.204311 0.22826040E+04 0.76924340E+05 21.058357 17.983278 0.647637 1.961103 0.997960 58.338745 168.056989 0.342085 0.531298 -1.057397 0.000052 -0.000306 -0.019520 0.019523 0.025723 0.000427 -0.000362 0.032092 -0.001901 -0.030010 -0.000625 0.030635 24.664268 26.098181 -7.395060 0.004092 24.896942 -0.004285 22.997680 -0.000002 3 Cu 14.778024 3.345423 9.341253 0.233843 106.177384 0.22820465E+04 0.76904336E+05 21.061231 17.986257 0.642930 1.959817 0.997946 58.348678 168.109120 0.341894 0.531604 -1.057197 -0.000062 -0.019414 -0.000066 0.019415 0.000350 -0.026003 0.000000 0.016548 -0.047163 -0.030288 -0.000416 0.030703 24.667309 26.100460 -0.000698 7.394021 23.001285 0.000479 24.900181 -0.000002 4 Cu 8.210023 2.882096 9.341253 0.233970 106.205675 0.22826409E+04 0.76925846E+05 21.058452 17.983358 0.647646 1.961105 0.997960 58.339228 168.058321 0.342087 0.531294 -1.057400 -0.000054 0.019523 0.000310 0.019526 0.000423 0.025726 -0.000358 0.017004 -0.047223 -0.030019 -0.000624 0.030643 24.664376 26.098311 0.004119 -7.395094 22.997816 -0.004297 24.897003 -0.000002 5 Cu 14.778013 9.341263 3.345414 0.233826 106.178286 0.22820725E+04 0.76905541E+05 21.061511 17.986489 0.642882 1.959798 0.997946 58.349526 168.112694 0.341888 0.531612 -1.057192 -0.000065 -0.000067 -0.019403 0.019403 -0.025996 0.000362 -0.000001 0.031849 -0.001270 -0.030275 -0.000426 0.030700 24.667637 26.100809 7.394091 -0.000743 24.900549 0.000429 23.001553 -0.000002 6 Cu 8.210012 9.341263 2.882088 0.233977 106.204883 0.22826193E+04 0.76924961E+05 21.058386 17.983302 0.647662 1.961109 0.997960 58.338936 168.057466 0.342086 0.531296 -1.057399 -0.000052 0.000305 0.019522 0.019525 0.025722 0.000427 -0.000362 0.032092 -0.001899 -0.030009 -0.000625 0.030634 24.664299 26.098209 -7.395058 0.004092 24.896972 -0.004285 22.997717 -0.000002 7 Cu 11.494012 9.109600 3.113751 0.233844 106.176678 0.22820282E+04 0.76903605E+05 21.061206 17.986238 0.642896 1.959808 0.997946 58.348430 168.108566 0.341892 0.531607 -1.057195 0.000062 0.019414 0.000065 0.019414 0.000350 -0.026005 -0.000000 0.016551 -0.047164 -0.030289 -0.000417 0.030706 24.667278 26.100434 -0.000700 7.394016 23.001252 0.000479 24.900149 -0.000001 8 Cu 18.062013 9.572927 3.113751 0.233974 106.204728 0.22826164E+04 0.76924861E+05 21.058407 17.983325 0.647600 1.961094 0.997960 58.338863 168.057428 0.342085 0.531298 -1.057397 0.000055 -0.019522 -0.000310 0.019524 0.000423 0.025728 -0.000358 0.017009 -0.047224 -0.030021 -0.000626 0.030646 24.664321 26.098258 0.004117 -7.395081 22.997760 -0.004298 24.896946 -0.000001 9 H 10.165967 4.259619 6.162736 0.131218 1.013163 0.79163675E+01 0.76957753E+02 1.638572 1.623330 -0.587662 2.602615 0.999950 3.263640 8.880966 0.504732 1.248301 -0.718495 -0.013952 -0.014531 -0.020605 0.028816 0.001404 0.005084 0.007350 -0.005423 0.007717 -0.007749 -0.003134 0.010883 1.641128 1.395388 0.122562 0.078047 1.960135 0.244130 1.567862 0.000008 10 H 9.911132 4.767785 7.607516 0.117680 1.167268 0.89759634E+01 0.92979975E+02 1.982356 1.856790 -1.706292 2.047415 0.991169 4.473431 13.955151 0.410508 1.440375 -0.671338 -0.015711 0.003873 0.020127 0.025825 -0.002458 -0.000230 0.000639 0.004289 0.000638 -0.003434 0.000203 0.003231 2.066822 1.901872 0.198165 -0.450574 1.844926 -0.451273 2.453667 0.000002 11 H 10.165952 1.967892 0.064766 0.131667 1.014239 0.79309366E+01 0.77161901E+02 1.642322 1.626973 -0.590157 2.602298 0.999946 3.266206 8.901748 0.502991 1.251605 -0.717768 -0.013644 0.014523 0.020322 0.028462 -0.001524 -0.005075 0.007431 -0.005030 0.008515 -0.007638 -0.003386 0.011024 1.644923 1.398424 -0.123117 -0.078392 1.965223 0.244778 1.571122 0.000008 12 H 16.479139 1.459735 11.074990 0.118258 1.162778 0.89329873E+01 0.92418421E+02 1.977216 1.852368 -1.700563 2.050482 0.991244 4.461171 13.905490 0.411013 1.440420 -0.671372 -0.015594 -0.003928 -0.019914 0.025597 0.002364 0.000294 0.000515 0.003962 0.000993 -0.003283 0.000276 0.003007 2.061197 1.896738 -0.197093 0.448623 1.839975 -0.449068 2.446879 0.000002 13 H 13.449978 6.292280 10.487113 0.132197 1.010107 0.78902341E+01 0.76673533E+02 1.638759 1.623578 -0.594186 2.601508 0.999932 3.258733 8.878426 0.503110 1.252817 -0.717535 -0.013781 0.020254 -0.014363 0.028397 -0.004852 0.001432 -0.007364 -0.006591 0.004052 -0.007526 -0.003276 0.010803 1.641316 1.395709 -0.078022 0.122537 1.567924 -0.243897 1.960314 0.000008 14 H 13.195140 4.847499 10.995278 0.118226 1.164168 0.89481352E+01 0.92626664E+02 1.979676 1.854609 -1.705828 2.048117 0.991194 4.467363 13.934712 0.410487 1.441462 -0.671162 -0.015608 -0.019858 0.003895 0.025557 0.000358 -0.002409 -0.000513 0.001556 -0.006977 -0.003437 0.000306 0.003131 2.063845 1.899321 0.449305 0.197571 2.449632 0.450035 1.842582 0.000002 15 H 13.449976 12.390254 8.195393 0.130709 1.011348 0.78960466E+01 0.76692533E+02 1.634846 1.619827 -0.587251 2.602473 0.999949 3.260582 8.861799 0.506062 1.246117 -0.718981 -0.013812 -0.020701 0.014831 0.028970 0.004932 -0.001467 -0.007296 -0.006603 0.003773 -0.007517 -0.003271 0.010788 1.637346 1.392642 0.077713 -0.122015 1.564225 -0.242981 1.955172 0.000008 16 H 6.627131 1.380021 7.687228 0.118228 1.161596 0.89221547E+01 0.92275121E+02 1.975624 1.851088 -1.697161 2.052038 0.991175 4.458400 13.892912 0.411221 1.440176 -0.671424 -0.015518 0.019793 -0.003799 0.025436 -0.000442 0.002384 -0.000493 0.001491 -0.006713 -0.003351 0.000257 0.003094 2.059443 1.895373 -0.447823 -0.196913 2.444023 0.448623 1.838932 0.000002 17 H 16.106081 12.390256 10.487113 0.131660 1.014257 0.79311099E+01 0.77163961E+02 1.642336 1.626986 -0.590155 2.602297 0.999946 3.266236 8.901833 0.502991 1.251599 -0.717769 0.013643 -0.020325 -0.014523 0.028463 -0.005075 -0.001524 0.007432 -0.006773 0.003287 -0.007638 -0.003387 0.011025 1.644937 1.398436 -0.078394 -0.123120 1.571132 0.244779 1.965244 0.000008 18 H 9.792914 1.380023 10.995278 0.118255 1.162709 0.89323294E+01 0.92409786E+02 1.977136 1.852299 -1.700456 2.050535 0.991244 4.460988 13.904720 0.411021 1.440419 -0.671373 0.015595 0.019915 0.003927 0.025598 0.000294 0.002363 0.000515 0.001486 -0.006442 -0.003282 0.000275 0.003007 2.061110 1.896658 0.448592 -0.197077 2.446771 -0.449036 1.839901 0.000002 19 H 16.106072 6.292279 8.195393 0.131218 1.013211 0.79168898E+01 0.76964401E+02 1.638652 1.623406 -0.587662 2.602616 0.999950 3.263735 8.881429 0.504707 1.248335 -0.718487 0.013952 0.020605 0.014531 0.028816 0.005084 0.001404 0.007350 -0.006570 0.004277 -0.007749 -0.003134 0.010883 1.641209 1.395449 0.078053 0.122574 1.567934 0.244150 1.960244 0.000008 20 H 16.360909 4.847497 7.687228 0.117682 1.167274 0.89760230E+01 0.92980743E+02 1.982363 1.856795 -1.706298 2.047412 0.991169 4.473441 13.955191 0.410508 1.440374 -0.671338 0.015712 -0.020127 -0.003873 0.025826 -0.000230 -0.002458 0.000639 0.001826 -0.006752 -0.003434 0.000203 0.003231 2.066829 1.901877 -0.450579 0.198166 2.453680 -0.451274 1.844930 0.000002 21 H 12.822052 4.259615 0.064766 0.130714 1.011326 0.78958242E+01 0.76689804E+02 1.634819 1.619802 -0.587246 2.602477 0.999949 3.260547 8.861660 0.506067 1.246113 -0.718982 0.013812 -0.014831 0.020701 0.028970 -0.001466 0.004933 -0.007295 -0.005192 0.008016 -0.007519 -0.003269 0.010788 1.637319 1.392622 -0.122012 0.077710 1.955135 -0.242973 1.564200 0.000008 22 H 19.644916 4.767787 11.074990 0.118236 1.161568 0.89219041E+01 0.92272022E+02 1.975606 1.851073 -1.697179 2.052034 0.991175 4.458361 13.892822 0.411219 1.440193 -0.671421 0.015514 0.003801 -0.019791 0.025432 0.002380 -0.000441 -0.000493 0.004105 0.001114 -0.003348 0.000255 0.003093 2.059422 1.895355 -0.196910 -0.447813 1.838918 0.448616 2.443994 0.000002 23 H 12.822065 1.967896 6.162736 0.132197 1.010104 0.78902066E+01 0.76673223E+02 1.638758 1.623577 -0.594190 2.601506 0.999932 3.258728 8.878419 0.503109 1.252821 -0.717535 0.013780 0.014363 -0.020253 0.028397 0.001431 -0.004851 -0.007364 -0.005319 0.007862 -0.007526 -0.003277 0.010803 1.641315 1.395709 0.122536 -0.078021 1.960311 -0.243897 1.567926 0.000008 24 H 13.076907 1.459733 7.607516 0.118225 1.164180 0.89482535E+01 0.92628213E+02 1.979691 1.854621 -1.705839 2.048111 0.991194 4.467396 13.934848 0.410485 1.441462 -0.671161 0.015609 -0.003895 0.019858 0.025557 -0.002409 0.000357 -0.000513 0.004267 0.001154 -0.003438 0.000307 0.003131 2.063861 1.899337 0.197575 0.449313 1.842596 0.450041 2.449649 0.000002 25 H 16.106069 8.195404 6.292268 0.131218 1.013165 0.79163852E+01 0.76957976E+02 1.638575 1.623333 -0.587662 2.602615 0.999950 3.263644 8.880983 0.504731 1.248301 -0.718494 0.013952 0.014531 0.020605 0.028816 0.001404 0.005084 0.007350 -0.005423 0.007717 -0.007749 -0.003134 0.010883 1.641130 1.395389 0.122563 0.078047 1.960138 0.244131 1.567864 0.000008 26 H 16.360904 7.687238 4.847488 0.117680 1.167269 0.89759763E+01 0.92980145E+02 1.982358 1.856791 -1.706293 2.047415 0.991169 4.473435 13.955167 0.410508 1.440375 -0.671338 0.015712 -0.003873 -0.020127 0.025826 -0.002457 -0.000230 0.000639 0.004289 0.000638 -0.003433 0.000203 0.003230 2.066823 1.901874 0.198165 -0.450575 1.844927 -0.451273 2.453669 0.000002 27 H 16.106084 10.487131 12.390238 0.131666 1.014239 0.79309431E+01 0.77161991E+02 1.642324 1.626974 -0.590158 2.602298 0.999946 3.266207 8.901756 0.502990 1.251607 -0.717768 0.013644 -0.014523 -0.020322 0.028462 -0.001524 -0.005075 0.007431 -0.005030 0.008515 -0.007638 -0.003386 0.011024 1.644925 1.398426 -0.123117 -0.078393 1.965225 0.244778 1.571124 0.000008 28 H 9.792897 10.995288 1.380014 0.118258 1.162775 0.89329623E+01 0.92418096E+02 1.977213 1.852366 -1.700562 2.050483 0.991244 4.461165 13.905466 0.411013 1.440420 -0.671372 0.015594 0.003928 0.019914 0.025597 0.002364 0.000294 0.000515 0.003963 0.000993 -0.003283 0.000276 0.003007 2.061194 1.896736 -0.197092 0.448622 1.839972 -0.449066 2.446875 0.000002 29 H 12.822058 6.162743 1.967891 0.132197 1.010107 0.78902369E+01 0.76673563E+02 1.638759 1.623578 -0.594185 2.601508 0.999932 3.258733 8.878425 0.503110 1.252817 -0.717535 0.013781 -0.020254 0.014363 0.028397 -0.004852 0.001432 -0.007364 -0.006591 0.004052 -0.007526 -0.003276 0.010803 1.641316 1.395709 -0.078022 0.122537 1.567924 -0.243897 1.960314 0.000008 30 H 13.076896 7.607524 1.459726 0.118226 1.164168 0.89481395E+01 0.92626719E+02 1.979677 1.854609 -1.705829 2.048117 0.991194 4.467364 13.934716 0.410487 1.441462 -0.671162 0.015608 0.019858 -0.003895 0.025556 0.000357 -0.002409 -0.000513 0.001556 -0.006977 -0.003437 0.000307 0.003131 2.063846 1.899321 0.449306 0.197571 2.449633 0.450035 1.842583 0.000002 31 H 12.822060 0.064769 4.259611 0.130708 1.011348 0.78960504E+01 0.76692578E+02 1.634847 1.619828 -0.587251 2.602473 0.999949 3.260582 8.861799 0.506062 1.246117 -0.718981 0.013812 0.020701 -0.014831 0.028970 0.004932 -0.001467 -0.007296 -0.006603 0.003773 -0.007517 -0.003271 0.010788 1.637347 1.392642 0.077713 -0.122015 1.564226 -0.242981 1.955173 0.000008 32 H 19.644905 11.075002 4.767776 0.118228 1.161593 0.89221287E+01 0.92274785E+02 1.975622 1.851086 -1.697159 2.052040 0.991175 4.458393 13.892886 0.411221 1.440177 -0.671424 0.015518 -0.019793 0.003799 0.025436 -0.000441 0.002384 -0.000492 0.001491 -0.006713 -0.003351 0.000257 0.003094 2.059440 1.895370 -0.447823 -0.196913 2.444020 0.448622 1.838929 0.000002 33 H 10.165955 0.064767 1.967891 0.131660 1.014257 0.79311140E+01 0.77164009E+02 1.642337 1.626987 -0.590155 2.602297 0.999946 3.266236 8.901833 0.502991 1.251599 -0.717769 -0.013643 0.020325 0.014523 0.028463 -0.005075 -0.001524 0.007432 -0.006773 0.003287 -0.007638 -0.003387 0.011025 1.644938 1.398436 -0.078394 -0.123120 1.571133 0.244779 1.965244 0.000008 34 H 16.479122 11.075000 1.459726 0.118255 1.162710 0.89323337E+01 0.92409841E+02 1.977136 1.852300 -1.700456 2.050535 0.991244 4.460989 13.904724 0.411021 1.440419 -0.671373 -0.015594 -0.019915 -0.003927 0.025597 0.000294 0.002363 0.000515 0.001486 -0.006441 -0.003282 0.000275 0.003007 2.061111 1.896659 0.448592 -0.197078 2.446772 -0.449036 1.839901 0.000002 35 H 10.165964 6.162744 4.259611 0.131217 1.013212 0.79168895E+01 0.76964394E+02 1.638652 1.623406 -0.587661 2.602616 0.999950 3.263734 8.881425 0.504707 1.248335 -0.718487 -0.013952 -0.020605 -0.014531 0.028816 0.005084 0.001404 0.007350 -0.006570 0.004277 -0.007749 -0.003134 0.010883 1.641209 1.395449 0.078054 0.122574 1.567934 0.244150 1.960244 0.000008 36 H 9.911127 7.607526 4.767776 0.117682 1.167272 0.89759970E+01 0.92980410E+02 1.982361 1.856793 -1.706297 2.047413 0.991169 4.473434 13.955166 0.410508 1.440375 -0.671338 -0.015712 0.020127 0.003873 0.025826 -0.000230 -0.002458 0.000639 0.001826 -0.006752 -0.003434 0.000203 0.003231 2.066827 1.901875 -0.450579 0.198165 2.453677 -0.451274 1.844927 0.000002 37 H 13.449984 8.195408 12.390238 0.130714 1.011327 0.78958336E+01 0.76689920E+02 1.634820 1.619803 -0.587246 2.602477 0.999949 3.260549 8.861668 0.506067 1.246114 -0.718982 -0.013812 0.014831 -0.020701 0.028970 -0.001466 0.004933 -0.007295 -0.005192 0.008016 -0.007519 -0.003269 0.010788 1.637320 1.392623 -0.122012 0.077710 1.955136 -0.242973 1.564201 0.000008 38 H 6.627120 7.687236 1.380014 0.118236 1.161565 0.89218775E+01 0.92271676E+02 1.975603 1.851070 -1.697177 2.052036 0.991175 4.458354 13.892794 0.411219 1.440193 -0.671421 -0.015514 -0.003800 0.019791 0.025432 0.002380 -0.000441 -0.000493 0.004105 0.001114 -0.003348 0.000255 0.003093 2.059419 1.895352 -0.196910 -0.447812 1.838916 0.448615 2.443990 0.000002 39 H 13.449971 10.487127 6.292268 0.132197 1.010105 0.78902202E+01 0.76673393E+02 1.638760 1.623579 -0.594190 2.601506 0.999932 3.258731 8.878431 0.503108 1.252821 -0.717534 -0.013780 -0.014363 0.020253 0.028397 0.001431 -0.004851 -0.007364 -0.005319 0.007862 -0.007526 -0.003277 0.010803 1.641317 1.395710 0.122536 -0.078021 1.960313 -0.243898 1.567927 0.000008 40 H 13.195129 10.995290 4.847488 0.118225 1.164183 0.89482745E+01 0.92628485E+02 1.979693 1.854623 -1.705841 2.048110 0.991194 4.467402 13.934871 0.410485 1.441462 -0.671162 -0.015609 0.003895 -0.019858 0.025557 -0.002409 0.000357 -0.000513 0.004267 0.001154 -0.003437 0.000307 0.003131 2.063863 1.899339 0.197575 0.449313 1.842598 0.450041 2.449652 0.000002 41 H 8.743339 5.994603 5.994593 0.116414 1.097770 0.82648930E+01 0.82362307E+02 1.810941 1.719207 -0.921950 2.436863 0.996712 3.637673 10.491730 0.458315 1.341067 -0.695911 -0.027134 -0.008657 -0.008657 0.029767 0.001743 0.001742 -0.003989 0.003437 -0.003447 -0.005879 0.002843 0.003036 1.850114 2.525309 0.156675 0.156672 1.512516 -0.066126 1.512517 0.000006 42 H 9.669429 6.872682 6.872671 0.107172 1.182131 0.97500719E+01 0.99547079E+02 1.803725 1.794003 -0.603839 2.585042 0.999844 3.398038 9.382128 0.484636 1.237855 -0.722208 0.004630 0.018807 0.018807 0.026997 0.001862 0.001862 -0.001009 -0.013113 0.013114 -0.009290 0.003910 0.005380 1.784642 1.542336 -0.048379 -0.048379 1.905793 0.318589 1.905796 0.000011 43 H 8.743322 0.232909 0.232909 0.117440 1.098916 0.82804726E+01 0.82611557E+02 1.817381 1.724898 -0.941984 2.429609 0.996378 3.643709 10.538078 0.455635 1.347420 -0.694625 -0.026642 0.008519 0.008524 0.029241 -0.001764 -0.001763 -0.004077 0.003246 -0.003241 -0.005927 0.002932 0.002996 1.856931 2.536153 -0.157232 -0.157234 1.517320 -0.066712 1.517320 0.000006 44 H 22.805444 11.809853 11.809835 0.107888 1.178332 0.97080758E+01 0.99002383E+02 1.799056 1.789429 -0.604230 2.584754 0.999835 3.392817 9.359449 0.485587 1.236878 -0.722416 0.004621 -0.018646 -0.018646 0.026771 -0.002034 -0.002035 -0.001079 -0.013305 0.013303 -0.009513 0.003999 0.005514 1.780050 1.538680 0.047916 0.047916 1.900736 0.317555 1.900733 0.000011 45 H 12.027354 6.460424 12.222095 0.117123 1.098802 0.82776047E+01 0.82566044E+02 1.816417 1.723922 -0.937607 2.431259 0.996438 3.642562 10.529621 0.456087 1.346361 -0.694844 -0.026658 0.008776 -0.008660 0.029371 -0.001620 0.001805 0.003925 0.003496 -0.003340 -0.005801 0.002713 0.003087 1.855950 2.534801 -0.157536 0.157397 1.516519 0.066473 1.516530 0.000006 46 H 6.385414 5.582338 0.645169 0.107041 1.182349 0.97525039E+01 0.99583350E+02 1.804537 1.794700 -0.604035 2.585291 0.999844 3.398090 9.384421 0.484325 1.238509 -0.722074 0.004615 -0.018934 0.018878 0.027132 -0.001856 0.002057 0.001099 -0.013058 0.013189 -0.009336 0.003870 0.005466 1.785463 1.542883 0.048272 -0.048293 1.906662 -0.319065 1.906844 0.000011 47 H 12.027344 12.222110 6.460411 0.117123 1.098789 0.82774737E+01 0.82564363E+02 1.816399 1.723906 -0.937582 2.431273 0.996438 3.642531 10.529488 0.456090 1.346358 -0.694845 -0.026658 -0.008660 0.008774 0.029370 0.001805 -0.001620 0.003924 0.003417 -0.003573 -0.005800 0.002713 0.003087 1.855931 2.534774 0.157396 -0.157535 1.516516 0.066471 1.516504 0.000006 48 H 6.385423 0.645173 5.582333 0.107045 1.182349 0.97525118E+01 0.99583512E+02 1.804545 1.794707 -0.604037 2.585291 0.999844 3.398073 9.384397 0.484321 1.238517 -0.722073 0.004616 0.018876 -0.018930 0.027129 0.002056 -0.001854 0.001098 -0.013122 0.012997 -0.009335 0.003870 0.005465 1.785471 1.542888 -0.048295 0.048275 1.906853 -0.319070 1.906672 0.000011 49 H 17.528714 12.222114 12.222095 0.117440 1.098916 0.82804701E+01 0.82611530E+02 1.817381 1.724898 -0.941984 2.429609 0.996378 3.643709 10.538080 0.455635 1.347421 -0.694625 0.026642 -0.008519 -0.008524 0.029241 -0.001764 -0.001762 -0.004077 0.003246 -0.003241 -0.005927 0.002931 0.002996 1.856931 2.536153 -0.157232 -0.157234 1.517320 -0.066712 1.517320 0.000006 50 H 3.466592 0.645170 0.645169 0.107888 1.178333 0.97080782E+01 0.99002419E+02 1.799056 1.789429 -0.604231 2.584754 0.999835 3.392817 9.359451 0.485586 1.236879 -0.722416 -0.004621 0.018646 0.018646 0.026771 -0.002034 -0.002035 -0.001079 -0.013305 0.013303 -0.009513 0.003999 0.005514 1.780050 1.538680 0.047916 0.047916 1.900737 0.317555 1.900734 0.000011 51 H 17.528697 6.460420 6.460411 0.116414 1.097772 0.82649133E+01 0.82362563E+02 1.810943 1.719209 -0.921953 2.436861 0.996712 3.637678 10.491749 0.458315 1.341067 -0.695911 0.027133 0.008657 0.008657 0.029767 0.001743 0.001743 -0.003989 0.003437 -0.003447 -0.005879 0.002843 0.003036 1.850116 2.525313 0.156675 0.156673 1.512518 -0.066127 1.512519 0.000006 52 H 16.602607 5.582341 5.582333 0.107172 1.182132 0.97500827E+01 0.99547220E+02 1.803726 1.794004 -0.603840 2.585042 0.999844 3.398040 9.382136 0.484636 1.237855 -0.722208 -0.004630 -0.018807 -0.018807 0.026997 0.001862 0.001862 -0.001009 -0.013113 0.013114 -0.009291 0.003910 0.005380 1.784643 1.542336 -0.048379 -0.048379 1.905795 0.318589 1.905798 0.000011 53 H 14.244682 5.994599 0.232909 0.117123 1.098802 0.82775980E+01 0.82565953E+02 1.816416 1.723920 -0.937606 2.431260 0.996438 3.642560 10.529611 0.456087 1.346361 -0.694844 0.026658 -0.008776 0.008660 0.029371 -0.001620 0.001805 0.003925 0.003496 -0.003340 -0.005801 0.002713 0.003087 1.855948 2.534799 -0.157535 0.157397 1.516518 0.066473 1.516529 0.000006 54 H 19.886622 6.872685 11.809835 0.107041 1.182349 0.97525063E+01 0.99583385E+02 1.804537 1.794701 -0.604035 2.585291 0.999844 3.398090 9.384423 0.484324 1.238509 -0.722074 -0.004615 0.018934 -0.018878 0.027132 -0.001856 0.002057 0.001099 -0.013058 0.013189 -0.009336 0.003870 0.005467 1.785464 1.542884 0.048272 -0.048293 1.906663 -0.319065 1.906845 0.000011 55 H 14.244692 0.232913 5.994593 0.117123 1.098788 0.82774664E+01 0.82564268E+02 1.816398 1.723905 -0.937580 2.431273 0.996438 3.642529 10.529479 0.456091 1.346357 -0.694845 0.026658 0.008660 -0.008774 0.029371 0.001805 -0.001620 0.003924 0.003417 -0.003573 -0.005800 0.002713 0.003087 1.855930 2.534772 0.157396 -0.157535 1.516515 0.066471 1.516503 0.000006 56 H 19.886613 11.809850 6.872671 0.107045 1.182349 0.97525132E+01 0.99583530E+02 1.804545 1.794707 -0.604037 2.585291 0.999844 3.398073 9.384397 0.484321 1.238517 -0.722073 -0.004616 -0.018876 0.018930 0.027129 0.002056 -0.001854 0.001098 -0.013122 0.012997 -0.009335 0.003870 0.005465 1.785471 1.542888 -0.048295 0.048275 1.906853 -0.319070 1.906672 0.000011 57 C 11.796147 5.176309 6.949892 0.240339 30.828580 0.35780519E+03 0.80235390E+04 8.828818 6.534470 0.016298 2.042399 0.999341 24.756250 69.830349 0.610353 0.447513 -1.043733 -0.028250 -0.002136 0.014891 0.032006 -0.017472 -0.006100 0.046376 0.000512 -0.005772 -0.048312 -0.003148 0.051460 10.377153 12.808126 1.009626 1.376257 9.360910 -4.578780 8.962423 0.000006 58 C 10.313092 4.991974 6.765558 -0.278691 29.448754 0.44451060E+03 0.10629382E+05 8.541937 7.116267 -0.464994 1.835193 0.997142 31.134449 93.703402 0.599552 0.427222 -1.045393 -0.008345 0.081230 -0.029229 0.086731 -0.002690 0.019274 0.005881 0.025212 -0.015031 -0.020619 -0.006189 0.026808 9.475449 10.500771 0.052419 0.554720 9.949384 -2.873793 7.976192 0.000007 59 C 18.364156 1.051211 11.732614 0.239975 30.841462 0.35796374E+03 0.80281424E+04 8.831881 6.536272 -0.036690 2.028312 0.999614 24.762869 69.858095 0.610208 0.447561 -1.043684 -0.028221 0.002311 -0.014558 0.031838 0.017590 0.006083 0.046236 0.001490 -0.004683 -0.048368 -0.002871 0.051240 10.381063 12.813843 -1.009095 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-0.012925 -0.003187 0.003076 0.013663 -0.003879 0.004254 -0.024741 0.018616 -0.020031 -0.031068 0.009102 0.021967 11.144604 12.573582 1.244879 -1.241158 10.430677 5.778593 10.429553 0.000009 104 C 13.326486 0.033633 6.193873 -0.137998 24.672543 0.36104641E+03 0.81977546E+04 7.600170 6.396115 -0.109137 1.976241 0.998444 28.395038 83.327772 0.634853 0.424914 -1.046603 -0.073277 0.043506 -0.042766 0.095348 -0.002808 0.002729 0.038175 -0.051823 0.052090 -0.035632 -0.019839 0.055471 8.327386 8.266992 -0.310108 0.309191 8.358444 2.972420 8.356723 0.000010 105 I 13.136026 1.794276 10.660736 -0.383354 436.444820 0.17965505E+05 0.97768795E+06 34.878942 32.955582 1.702558 1.895083 0.999789 164.688891 535.024587 0.496473 0.226699 -1.357016 -0.000007 -0.112586 0.112580 0.159217 0.010120 0.010137 -0.193442 0.212121 -0.212102 -0.264653 0.122737 0.141916 36.492605 43.510403 3.756066 3.756081 32.983723 -9.290650 32.983690 0.000036 106 I 6.568021 4.433243 8.021770 -0.383490 436.966341 0.17993705E+05 0.97963731E+06 34.913540 32.988213 1.696910 1.893714 0.999793 164.736301 535.346698 0.496059 0.226792 -1.356834 0.000004 0.112483 -0.112483 0.159075 -0.010194 -0.010188 -0.194453 0.211994 -0.212009 -0.265629 0.123787 0.141842 36.528230 43.555402 -3.757700 -3.757740 33.014629 -9.300987 33.014657 0.000036 107 I 16.420020 1.794275 8.021770 -0.383475 436.768507 0.17982263E+05 0.97884354E+06 34.900088 32.974475 1.698108 1.894028 0.999791 164.718767 535.215845 0.496243 0.226748 -1.356922 -0.000237 -0.112429 -0.112683 0.159178 -0.010569 0.009795 0.194036 0.212195 -0.212393 -0.265294 0.123272 0.142022 36.515322 43.541766 -3.758056 3.758594 33.003573 9.296004 33.000629 0.000036 108 I 9.852027 4.433245 10.660736 -0.383464 436.764056 0.17982028E+05 0.97882736E+06 34.899809 32.974218 1.698115 1.894030 0.999791 164.718222 535.212861 0.496246 0.226747 -1.356923 0.000247 0.112668 0.112421 0.159162 0.009777 -0.010574 0.194050 0.212286 -0.212141 -0.265309 0.123283 0.142026 36.515024 43.541425 3.758550 -3.758076 33.000345 9.295912 33.003302 0.000036 109 I 13.136010 10.660747 1.794268 -0.383354 436.445354 0.17965534E+05 0.97768993E+06 34.878973 32.955610 1.702556 1.895082 0.999789 164.688980 535.025024 0.496473 0.226699 -1.357016 0.000006 0.112586 -0.112579 0.159216 0.010119 0.010138 -0.193442 0.212118 -0.212109 -0.264653 0.122737 0.141916 36.492637 43.510435 3.756055 3.756097 32.983748 -9.290661 32.983729 0.000036 110 I 6.568015 8.021780 4.433234 -0.383488 436.965777 0.17993675E+05 0.97963525E+06 34.913507 32.988182 1.696912 1.893715 0.999793 164.736211 535.346243 0.496059 0.226792 -1.356834 0.000001 -0.112481 0.112478 0.159070 -0.010195 -0.010188 -0.194453 0.211991 -0.212017 -0.265629 0.123788 0.141842 36.528194 43.555362 -3.757681 -3.757751 33.014589 -9.300976 33.014629 0.000036 111 I 9.852016 10.660748 4.433234 -0.383473 436.768186 0.17982246E+05 0.97884236E+06 34.900067 32.974456 1.698110 1.894029 0.999791 164.718729 535.215621 0.496243 0.226748 -1.356922 0.000234 0.112425 0.112677 0.159171 -0.010569 0.009795 0.194036 0.212192 -0.212398 -0.265293 0.123272 0.142022 36.515300 43.541740 -3.758042 3.758603 33.003547 9.295997 33.000613 0.000036 112 I 16.420009 8.021778 1.794268 -0.383465 436.764301 0.17982042E+05 0.97882829E+06 34.899824 32.974233 1.698114 1.894030 0.999791 164.718256 535.213041 0.496246 0.226747 -1.356923 -0.000249 -0.112669 -0.112420 0.159163 0.009777 -0.010575 0.194050 0.212283 -0.212149 -0.265309 0.123283 0.142026 36.515039 43.541439 3.758532 -3.758095 33.000353 9.295917 33.003326 0.000036 113 N 12.446381 4.452673 7.835443 -0.143764 39.330305 0.50962619E+03 0.12261191E+05 9.658889 7.312445 0.023714 2.035583 0.998621 27.473389 75.673581 0.647024 0.393464 -1.097499 0.114501 0.068055 -0.037828 0.138466 -0.014465 0.027014 0.039791 0.097218 -0.090935 -0.077753 0.006626 0.071127 11.415603 14.156998 0.973395 2.630810 10.120333 -4.042414 9.969477 0.000005 114 N 19.014386 1.774847 10.847063 -0.144171 39.360801 0.51002423E+03 0.12273671E+05 9.665020 7.315936 0.022550 2.034964 0.998642 27.487110 75.730568 0.646758 0.393532 -1.097406 0.114637 -0.068339 0.037517 0.138634 0.014315 -0.027032 0.040283 0.096775 -0.091783 -0.078155 0.007133 0.071022 11.423767 14.168756 -0.974795 -2.633215 10.126189 -4.045496 9.976356 0.000005 115 N 15.730387 4.619572 10.680166 -0.143781 39.322513 0.50947986E+03 0.12256674E+05 9.657351 7.311073 0.023150 2.035484 0.998594 27.469703 75.657999 0.647134 0.393429 -1.097534 0.113864 0.038031 0.068296 0.138115 -0.026959 -0.014206 -0.039512 0.093635 -0.098973 -0.077202 0.006540 0.070662 11.413726 14.157698 -2.631847 0.972515 9.966722 4.040105 10.116759 0.000005 116 N 9.162380 1.607948 8.002340 -0.142701 39.295744 0.50906093E+03 0.12244181E+05 9.654175 7.308846 0.022889 2.035565 0.998694 27.457331 75.618571 0.647123 0.393513 -1.097466 0.114606 -0.037902 -0.068294 0.138691 0.027272 0.014335 -0.039330 0.095245 -0.100370 -0.077607 0.005844 0.071763 11.409841 14.152676 2.631133 -0.971851 9.963656 4.038396 10.113192 0.000005 117 N 7.257666 1.607949 10.680166 -0.144169 39.360648 0.51002184E+03 0.12273593E+05 9.664975 7.315904 0.022586 2.034976 0.998642 27.487038 75.730180 0.646762 0.393531 -1.097407 -0.114641 -0.037509 0.068337 0.138634 -0.027026 0.014315 0.040290 0.094283 -0.099259 -0.078161 0.007142 0.071019 11.423713 14.168684 -2.633209 -0.974780 9.976315 -4.045475 10.126139 0.000005 118 N 13.825661 4.619570 8.002340 -0.143754 39.329917 0.50962043E+03 0.12261010E+05 9.658803 7.312386 0.023699 2.035579 0.998621 27.473238 75.672872 0.647029 0.393462 -1.097501 -0.114503 0.037827 -0.068056 0.138468 0.027015 -0.014468 0.039791 0.094083 -0.100367 -0.077756 0.006625 0.071132 11.415494 14.156868 2.630800 0.973372 9.969389 -4.042362 10.120223 0.000005 119 N 17.109668 4.452675 10.847063 -0.142697 39.295862 0.50906276E+03 0.12244242E+05 9.654211 7.308870 0.022852 2.035553 0.998693 27.457363 75.618820 0.647120 0.393514 -1.097464 -0.114607 0.068297 0.037909 0.138695 0.014340 0.027273 -0.039325 0.097802 -0.092707 -0.077605 0.005839 0.071766 11.409889 14.152737 -0.971856 2.631138 10.113250 4.038417 9.963680 0.000005 120 N 10.541659 1.774845 7.835443 -0.143774 39.321927 0.50947133E+03 0.12256403E+05 9.657206 7.310976 0.023142 2.035484 0.998594 27.469475 75.656862 0.647143 0.393425 -1.097538 -0.113865 -0.068295 -0.038032 0.138115 -0.014204 -0.026967 -0.039515 0.096306 -0.090964 -0.077206 0.006540 0.070666 11.413540 14.157488 0.972491 -2.631815 10.116593 4.040011 9.966538 0.000005 121 N 13.825655 8.002350 4.619561 -0.143764 39.330458 0.50962856E+03 0.12261263E+05 9.658912 7.312460 0.023722 2.035584 0.998621 27.473463 75.673837 0.647024 0.393464 -1.097499 -0.114500 -0.068055 0.037830 0.138466 -0.014465 0.027014 0.039792 0.097218 -0.090936 -0.077754 0.006627 0.071127 11.415630 14.157032 0.973399 2.630815 10.120359 -4.042425 9.969500 0.000005 122 N 7.257650 10.680176 1.607941 -0.144172 39.360854 0.51002516E+03 0.12273698E+05 9.665024 7.315940 0.022562 2.034967 0.998642 27.487138 75.730638 0.646759 0.393532 -1.097406 -0.114637 0.068340 -0.037518 0.138635 0.014315 -0.027032 0.040283 0.096775 -0.091784 -0.078156 0.007134 0.071023 11.423772 14.168760 -0.974796 -2.633215 10.126194 -4.045499 9.976361 0.000005 123 N 10.541649 7.835451 1.774838 -0.143781 39.322364 0.50947768E+03 0.12256608E+05 9.657328 7.311059 0.023143 2.035484 0.998594 27.469636 75.657761 0.647134 0.393429 -1.097533 -0.113864 -0.038030 -0.068296 0.138115 -0.026959 -0.014206 -0.039512 0.093635 -0.098974 -0.077201 0.006540 0.070662 11.413696 14.157664 -2.631839 0.972514 9.966694 4.040090 10.116731 0.000005 124 N 17.109656 10.847075 4.452664 -0.142700 39.295587 0.50905860E+03 0.12244112E+05 9.654153 7.308831 0.022878 2.035564 0.998693 27.457260 75.618333 0.647124 0.393513 -1.097465 -0.114606 0.037901 0.068294 0.138690 0.027272 0.014335 -0.039330 0.095245 -0.100371 -0.077607 0.005843 0.071763 11.409812 14.152644 2.631126 -0.971850 9.963628 4.038379 10.113163 0.000005 125 N 19.014370 10.847074 1.774838 -0.144169 39.360452 0.51001888E+03 0.12273503E+05 9.664946 7.315884 0.022578 2.034977 0.998642 27.486944 75.729848 0.646763 0.393531 -1.097407 0.114641 0.037508 -0.068336 0.138633 -0.027026 0.014315 0.040290 0.094282 -0.099260 -0.078160 0.007141 0.071019 11.423676 14.168638 -2.633201 -0.974774 9.976285 -4.045460 10.126106 0.000006 126 N 12.446375 7.835453 4.452664 -0.143754 39.329807 0.50961869E+03 0.12260958E+05 9.658787 7.312376 0.023690 2.035578 0.998621 27.473185 75.672694 0.647030 0.393462 -1.097501 0.114503 -0.037826 0.068056 0.138467 0.027015 -0.014468 0.039791 0.094082 -0.100368 -0.077756 0.006624 0.071131 11.415474 14.156844 2.630797 0.973369 9.969374 -4.042353 10.120205 0.000005 127 N 9.162368 8.002348 1.607941 -0.142697 39.295918 0.50906361E+03 0.12244267E+05 9.654216 7.308873 0.022863 2.035556 0.998693 27.457388 75.618881 0.647121 0.393514 -1.097465 0.114607 -0.068297 -0.037910 0.138696 0.014340 0.027274 -0.039325 0.097802 -0.092707 -0.077605 0.005840 0.071766 11.409896 14.152740 -0.971853 2.631141 10.113258 4.038424 9.963690 0.000005 128 N 15.730377 10.680178 4.619561 -0.143774 39.322079 0.50947362E+03 0.12256471E+05 9.657229 7.310991 0.023153 2.035485 0.998594 27.469544 75.657097 0.647143 0.393425 -1.097538 0.113865 0.068295 0.038033 0.138116 -0.014205 -0.026967 -0.039515 0.096306 -0.090965 -0.077207 0.006541 0.070666 11.413569 14.157518 0.972492 -2.631822 10.116622 4.040027 9.966566 0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.001025 The total net atomic charge of the unit cell is 0.000000 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 66730 The rms potential error without charges in kcal/mol is= 11.17602 The rms potential error with partial charges in kcal/mol is= 0.88513 The RRMSE value at monopole order= 0.07920 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.88562 The RRMSE value at monopole order with cloud penetration is= 0.07924 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.86364 The RRMSE value at dipole order= 0.07728 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.86345 The RRMSE value at dipole order with cloud penetration= 0.07726 ****************************************************** 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.