354 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.205600 0.000000 0.000000 }, { -9.102800 15.766512 0.000000 }, { 0.000000 0.000000 40.665500 }] Cu 0.000000 14.973456 21.365654 0.794878 Cu 3.864685 8.279626 21.365654 0.794852 Cu -3.864685 8.279626 21.365654 0.800686 Cu 9.102800 0.793056 1.032904 0.795456 Cu 5.238115 7.486886 1.032904 0.795498 Cu 12.967485 7.486886 1.032904 0.795496 Cu 9.102800 0.793056 19.299846 0.794749 Cu 12.967485 7.486886 19.299846 0.799979 Cu 5.238115 7.486886 19.299846 0.794725 Cu 0.000000 14.973456 39.632596 0.795452 Cu -3.864685 8.279626 39.632596 0.795495 Cu 3.864685 8.279626 39.632596 0.795498 Cu 16.614249 0.918872 10.166375 0.834833 Cu 1.591351 0.918872 10.166375 0.834938 Cu 9.102800 13.929083 10.166375 0.834707 Cu -7.511449 14.847640 30.499125 0.834832 Cu 7.511449 14.847640 30.499125 0.834936 Cu 0.000000 1.837429 30.499125 0.834711 H 3.094952 14.757455 16.941247 0.104480 H 3.984296 15.068056 15.245496 0.297417 H 5.103030 15.709753 13.350484 0.091100 H 2.130055 5.707477 16.941247 0.104708 H 1.954371 4.781983 15.245496 0.297261 H 1.950730 3.492282 13.350484 0.091067 H -5.225007 11.068091 16.941247 0.104433 H -5.938667 11.682985 15.245496 0.297032 H -7.053760 12.330989 13.350484 0.090990 H 6.007848 1.009057 37.273997 0.104548 H 5.118504 0.698456 35.578246 0.297492 H 3.999770 0.056759 33.683234 0.091132 H 6.972745 10.059035 37.273997 0.104549 H 7.148429 10.984529 35.578246 0.297493 H 7.152070 12.274230 33.683234 0.091141 H 14.327807 4.698421 37.273997 0.104548 H 15.041467 4.083527 35.578246 0.297489 H 16.156560 3.435523 33.683234 0.091133 H 12.197752 1.009057 23.724253 0.104713 H 13.087096 0.698456 25.420004 0.297261 H 14.205830 0.056759 27.315016 0.091062 H 11.232855 10.059035 23.724253 0.104425 H 11.057171 10.984529 25.420004 0.297027 H 11.053530 12.274230 27.315016 0.090988 H 3.877793 4.698421 23.724253 0.104479 H 3.164133 4.083527 25.420004 0.297412 H 2.049040 3.435523 27.315016 0.091100 H -3.094952 14.757455 3.391503 0.104549 H -3.984296 15.068056 5.087254 0.297494 H -5.103030 15.709753 6.982266 0.091140 H -2.130055 5.707477 3.391503 0.104548 H -1.954371 4.781983 5.087254 0.297492 H -1.950730 3.492282 6.982266 0.091132 H 5.225007 11.068091 3.391503 0.104548 H 5.938667 11.682985 5.087254 0.297489 H 7.053760 12.330989 6.982266 0.091134 H 6.007848 1.009057 23.724253 0.104478 H 5.118504 0.698456 25.420004 0.297415 H 3.999770 0.056759 27.315016 0.091098 H 6.972745 10.059035 23.724253 0.104711 H 7.148429 10.984529 25.420004 0.297262 H 7.152070 12.274230 27.315016 0.091064 H 14.327807 4.698421 23.724253 0.104427 H 15.041467 4.083527 25.420004 0.297023 H 16.156560 3.435523 27.315016 0.090989 H 3.094952 14.757455 3.391503 0.104548 H 3.984296 15.068056 5.087254 0.297493 H 5.103030 15.709753 6.982266 0.091132 H 2.130055 5.707477 3.391503 0.104549 H 1.954371 4.781983 5.087254 0.297493 H 1.950730 3.492282 6.982266 0.091141 H -5.225007 11.068091 3.391503 0.104548 H -5.938667 11.682985 5.087254 0.297489 H -7.053760 12.330989 6.982266 0.091133 H -3.094952 14.757455 16.941247 0.104710 H -3.984296 15.068056 15.245496 0.297260 H -5.103030 15.709753 13.350484 0.091066 H -2.130055 5.707477 16.941247 0.104430 H -1.954371 4.781983 15.245496 0.297036 H -1.950730 3.492282 13.350484 0.090989 H 5.225007 11.068091 16.941247 0.104481 H 5.938667 11.682985 15.245496 0.297415 H 7.053760 12.330989 13.350484 0.091102 H 12.197752 1.009057 37.273997 0.104549 H 13.087096 0.698456 35.578246 0.297494 H 14.205830 0.056759 33.683234 0.091140 H 11.232855 10.059035 37.273997 0.104548 H 11.057171 10.984529 35.578246 0.297492 H 11.053530 12.274230 33.683234 0.091132 H 3.877793 4.698421 37.273997 0.104549 H 3.164133 4.083527 35.578246 0.297488 H 2.049040 3.435523 33.683234 0.091134 H 2.739943 12.092915 19.934228 0.139056 H 0.000000 7.347195 19.934228 0.138963 H -2.739943 12.092915 19.934228 0.138965 H 6.362857 3.673597 40.266978 0.139134 H 9.102800 8.419317 40.266978 0.139132 H 11.842743 3.673597 40.266978 0.139134 H 11.842743 3.673597 20.731272 0.138974 H 9.102800 8.419317 20.731272 0.138970 H 6.362857 3.673597 20.731272 0.139058 H -2.739943 12.092915 0.398522 0.139134 H 0.000000 7.347195 0.398522 0.139132 H 2.739943 12.092915 0.398522 0.139134 C 1.761392 14.390096 19.183950 0.588420 C 2.763610 13.489828 18.533302 0.008668 C 3.347100 13.838268 17.328790 -0.152130 C 5.305112 14.867821 13.740059 -0.027942 C 2.478692 7.046054 19.183950 0.588337 C 1.197928 6.628242 18.533302 0.009018 C 1.207942 5.948705 17.328790 -0.151691 C 1.120555 3.738240 13.740059 -0.027797 C -4.240084 10.096874 19.183950 0.589425 C -3.961539 11.414955 18.533302 0.007869 C -4.555041 11.746051 17.328790 -0.152563 C -6.425667 12.926963 13.740059 -0.027953 C 7.341408 1.376416 39.516700 0.588448 C 6.339190 2.276684 38.866052 0.008727 C 5.755700 1.928244 37.661540 -0.151995 C 3.797688 0.898691 34.072809 -0.027909 C 6.624108 8.720458 39.516700 0.588418 C 7.904872 9.138270 38.866052 0.008724 C 7.894858 9.817807 37.661540 -0.151989 C 7.982245 12.028272 34.072809 -0.027901 C 13.342884 5.669638 39.516700 0.588465 C 13.064339 4.351557 38.866052 0.008725 C 13.657841 4.020461 37.661540 -0.151993 C 15.528467 2.839549 34.072809 -0.027915 C 10.864192 1.376416 21.481550 0.588369 C 11.866410 2.276684 22.132198 0.009017 C 12.449900 1.928244 23.336710 -0.151674 C 14.407912 0.898691 26.925441 -0.027816 C 11.581492 8.720458 21.481550 0.589385 C 10.300728 9.138270 22.132198 0.007857 C 10.310742 9.817807 23.336710 -0.152607 C 10.223355 12.028272 26.925441 -0.027951 C 4.862716 5.669638 21.481550 0.588427 C 5.141261 4.351557 22.132198 0.008670 C 4.547759 4.020461 23.336710 -0.152131 C 2.677133 2.839549 26.925441 -0.027944 C -1.761392 14.390096 1.148800 0.588446 C -2.763610 13.489828 1.799448 0.008727 C -3.347100 13.838268 3.003960 -0.151994 C -5.305112 14.867821 6.592691 -0.027903 C -2.478692 7.046054 1.148800 0.588417 C -1.197928 6.628242 1.799448 0.008724 C -1.207942 5.948705 3.003960 -0.151990 C -1.120555 3.738240 6.592691 -0.027912 C 4.240084 10.096874 1.148800 0.588467 C 3.961539 11.414955 1.799448 0.008725 C 4.555041 11.746051 3.003960 -0.151992 C 6.425667 12.926963 6.592691 -0.027911 C 7.341408 1.376416 21.481550 0.588418 C 6.339190 2.276684 22.132198 0.008667 C 5.755700 1.928244 23.336710 -0.152135 C 3.797688 0.898691 26.925441 -0.027943 C 6.624108 8.720458 21.481550 0.588346 C 7.904872 9.138270 22.132198 0.009026 C 7.894858 9.817807 23.336710 -0.151669 C 7.982245 12.028272 26.925441 -0.027813 C 13.342884 5.669638 21.481550 0.589434 C 13.064339 4.351557 22.132198 0.007868 C 13.657841 4.020461 23.336710 -0.152616 C 15.528467 2.839549 26.925441 -0.027955 C 1.761392 14.390096 1.148800 0.588448 C 2.763610 13.489828 1.799448 0.008727 C 3.347100 13.838268 3.003960 -0.151995 C 5.305112 14.867821 6.592691 -0.027909 C 2.478692 7.046054 1.148800 0.588418 C 1.197928 6.628242 1.799448 0.008724 C 1.207942 5.948705 3.003960 -0.151988 C 1.120555 3.738240 6.592691 -0.027900 C -4.240084 10.096874 1.148800 0.588465 C -3.961539 11.414955 1.799448 0.008725 C -4.555041 11.746051 3.003960 -0.151993 C -6.425667 12.926963 6.592691 -0.027915 C -1.761392 14.390096 19.183950 0.588358 C -2.763610 13.489828 18.533302 0.009013 C -3.347100 13.838268 17.328790 -0.151698 C -5.305112 14.867821 13.740059 -0.027800 C -2.478692 7.046054 19.183950 0.589393 C -1.197928 6.628242 18.533302 0.007869 C -1.207942 5.948705 17.328790 -0.152559 C -1.120555 3.738240 13.740059 -0.027949 C 4.240084 10.096874 19.183950 0.588428 C 3.961539 11.414955 18.533302 0.008670 C 4.555041 11.746051 17.328790 -0.152126 C 6.425667 12.926963 13.740059 -0.027943 C 10.864192 1.376416 39.516700 0.588446 C 11.866410 2.276684 38.866052 0.008727 C 12.449900 1.928244 37.661540 -0.151994 C 14.407912 0.898691 34.072809 -0.027903 C 11.581492 8.720458 39.516700 0.588417 C 10.300728 9.138270 38.866052 0.008724 C 10.310742 9.817807 37.661540 -0.151990 C 10.223355 12.028272 34.072809 -0.027911 C 4.862716 5.669638 39.516700 0.588467 C 5.141261 4.351557 38.866052 0.008725 C 4.547759 4.020461 37.661540 -0.151992 C 2.677133 2.839549 34.072809 -0.027911 C 3.086759 12.293149 19.148571 -0.122388 C 4.262386 12.971898 16.720434 -0.053810 C 4.909595 13.345564 15.431337 0.314888 C 6.220398 14.102357 13.162609 -0.116765 C 6.993226 14.548549 11.971923 0.647185 C 0.000000 6.946725 19.148571 -0.123548 C 0.000000 5.589229 16.720434 -0.053417 C 0.000000 4.841896 15.431337 0.313431 C -0.000000 3.328311 13.162609 -0.117393 C 0.000000 2.435926 11.971923 0.647193 C -3.086759 12.293149 19.148571 -0.123542 C -4.262386 12.971898 16.720434 -0.053417 C -4.909595 13.345564 15.431337 0.313437 C -6.220398 14.102357 13.162609 -0.117386 C -6.993226 14.548549 11.971923 0.647185 C 6.016041 3.473363 39.481321 -0.122075 C 4.840414 2.794614 37.053184 -0.053821 C 4.193205 2.420948 35.764087 0.315108 C 2.882402 1.664155 33.495359 -0.116711 C 2.109574 1.217963 32.304673 0.647178 C 9.102800 8.819787 39.481321 -0.122072 C 9.102800 10.177283 37.053184 -0.053820 C 9.102800 10.924616 35.764087 0.315106 C 9.102800 12.438201 33.495359 -0.116703 C 9.102800 13.330586 32.304673 0.647188 C 12.189559 3.473363 39.481321 -0.122075 C 13.365186 2.794614 37.053184 -0.053821 C 14.012395 2.420948 35.764087 0.315114 C 15.323198 1.664155 33.495359 -0.116695 C 16.096026 1.217963 32.304673 0.647181 C 12.189559 3.473363 21.516929 -0.123509 C 13.365186 2.794614 23.945066 -0.053423 C 14.012395 2.420948 25.234163 0.313440 C 15.323198 1.664155 27.502891 -0.117385 C 16.096026 1.217963 28.693577 0.647189 C 9.102800 8.819787 21.516929 -0.123506 C 9.102800 10.177283 23.945066 -0.053424 C 9.102800 10.924616 25.234163 0.313437 C 9.102800 12.438201 27.502891 -0.117390 C 9.102800 13.330586 28.693577 0.647196 C 6.016041 3.473363 21.516929 -0.122382 C 4.840414 2.794614 23.945066 -0.053809 C 4.193205 2.420948 25.234163 0.314883 C 2.882402 1.664155 27.502891 -0.116767 C 2.109574 1.217963 28.693577 0.647185 C -3.086759 12.293149 1.184179 -0.122074 C -4.262386 12.971898 3.612316 -0.053821 C -4.909595 13.345564 4.901413 0.315115 C -6.220398 14.102357 7.170141 -0.116695 C -6.993226 14.548549 8.360827 0.647181 C 0.000000 6.946725 1.184179 -0.122071 C 0.000000 5.589229 3.612316 -0.053820 C 0.000000 4.841896 4.901413 0.315108 C -0.000000 3.328311 7.170141 -0.116703 C 0.000000 2.435926 8.360827 0.647188 C 3.086759 12.293149 1.184179 -0.122075 C 4.262386 12.971898 3.612316 -0.053821 C 4.909595 13.345564 4.901413 0.315108 C 6.220398 14.102357 7.170141 -0.116711 C 6.993226 14.548549 8.360827 0.647177 N 4.640607 14.495731 14.868120 -0.249005 N 1.130568 4.499763 14.868120 -0.249215 N -5.771175 12.537530 14.868120 -0.249390 N 4.462193 1.270781 35.200870 -0.248932 N 7.972232 11.266749 35.200870 -0.248932 N 14.873975 3.228982 35.200870 -0.248934 N 13.743407 1.270781 25.797380 -0.249211 N 10.233368 11.266749 25.797380 -0.249399 N 3.331625 3.228982 25.797380 -0.249009 N -4.640607 14.495731 5.464630 -0.248929 N -1.130568 4.499763 5.464630 -0.248934 N 5.771175 12.537530 5.464630 -0.248934 N 4.462193 1.270781 25.797380 -0.249007 N 7.972232 11.266749 25.797380 -0.249212 N 14.873975 3.228982 25.797380 -0.249400 N 4.640607 14.495731 5.464630 -0.248931 N 1.130568 4.499763 5.464630 -0.248932 N -5.771175 12.537530 5.464630 -0.248934 N -4.640607 14.495731 14.868120 -0.249214 N -1.130568 4.499763 14.868120 -0.249390 N 5.771175 12.537530 14.868120 -0.249008 N 13.743407 1.270781 35.200870 -0.248930 N 10.233368 11.266749 35.200870 -0.248935 N 3.331625 3.228982 35.200870 -0.248934 O 1.359230 14.038818 20.327057 -0.540071 O 1.377436 15.411135 18.551601 -0.561979 O 6.745175 15.627767 11.503457 -0.570614 O 2.375558 7.569975 20.327057 -0.540205 O 3.554916 6.868050 18.551601 -0.561643 O 1.058656 2.111136 11.503457 -0.570610 O -3.734788 9.924231 20.327057 -0.537813 O -4.932352 9.253839 18.551601 -0.559390 O -7.803830 13.794121 11.503457 -0.570652 O 7.743570 1.727694 -0.005693 -0.539936 O 7.725364 0.355377 38.884351 -0.561870 O 2.357625 0.138745 31.836207 -0.570634 O 6.727242 8.196537 -0.005693 -0.539937 O 5.547884 8.898462 38.884351 -0.561814 O 8.044144 13.655376 31.836207 -0.570542 O 12.837588 5.842281 -0.005693 -0.539994 O 14.035152 6.512673 38.884351 -0.561848 O 16.906630 1.972391 31.836207 -0.570518 O 10.462030 1.727694 20.338443 -0.540207 O 10.480236 0.355377 22.113899 -0.561690 O 15.847975 0.138745 29.162043 -0.570665 O 11.478358 8.196537 20.338443 -0.537743 O 12.657716 8.898462 22.113899 -0.559363 O 10.161456 13.655376 29.162043 -0.570688 O 5.368012 5.842281 20.338443 -0.540111 O 4.170448 6.512673 22.113899 -0.561945 O 1.298970 1.972391 29.162043 -0.570525 O -1.359230 14.038818 0.005693 -0.539937 O -1.377436 15.411135 1.781149 -0.561870 O -6.745175 15.627767 8.829293 -0.570599 O -2.375558 7.569975 0.005693 -0.539934 O -3.554916 6.868050 1.781149 -0.561816 O -1.058656 2.111136 8.829293 -0.570551 O 3.734788 9.924231 0.005693 -0.539995 O 4.932352 9.253839 1.781149 -0.561847 O 7.803830 13.794121 8.829293 -0.570542 O 7.743570 1.727694 20.338443 -0.540059 O 7.725364 0.355377 22.113899 -0.561977 O 2.357625 0.138745 29.162043 -0.570615 O 6.727242 8.196537 20.338443 -0.540201 O 5.547884 8.898462 22.113899 -0.561642 O 8.044144 13.655376 29.162043 -0.570607 O 12.837588 5.842281 20.338443 -0.537807 O 14.035152 6.512673 22.113899 -0.559395 O 16.906630 1.972391 29.162043 -0.570655 O 1.359230 14.038818 0.005693 -0.539935 O 1.377436 15.411135 1.781149 -0.561870 O 6.745175 15.627767 8.829293 -0.570634 O 2.375558 7.569975 0.005693 -0.539937 O 3.554916 6.868050 1.781149 -0.561814 O 1.058656 2.111136 8.829293 -0.570541 O -3.734788 9.924231 0.005693 -0.539994 O -4.932352 9.253839 1.781149 -0.561848 O -7.803830 13.794121 8.829293 -0.570517 O -1.359230 14.038818 20.327057 -0.540211 O -1.377436 15.411135 18.551601 -0.561690 O -6.745175 15.627767 11.503457 -0.570668 O -2.375558 7.569975 20.327057 -0.537760 O -3.554916 6.868050 18.551601 -0.559358 O -1.058656 2.111136 11.503457 -0.570686 O 3.734788 9.924231 20.327057 -0.540122 O 4.932352 9.253839 18.551601 -0.561946 O 7.803830 13.794121 11.503457 -0.570523 O 10.462030 1.727694 -0.005693 -0.539937 O 10.480236 0.355377 38.884351 -0.561869 O 15.847975 0.138745 31.836207 -0.570599 O 11.478358 8.196537 -0.005693 -0.539935 O 12.657716 8.898462 38.884351 -0.561816 O 10.161456 13.655376 31.836207 -0.570551 O 5.368012 5.842281 -0.005693 -0.539995 O 4.170448 6.512673 38.884351 -0.561847 O 1.298970 1.972391 31.836207 -0.570544 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 0.000000 14.973456 21.365654 0.794878 60.147620 0.88565254E+03 0.23432127E+05 13.618977 10.479042 0.679244 2.137452 0.994691 41.759017 104.765213 0.497905 0.464955 -1.099039 0.000018 -0.070327 0.089521 0.113841 -0.000007 0.000081 0.104639 0.074117 -0.193218 -0.143424 0.069261 0.074163 18.728070 23.493958 -0.004251 -0.000909 18.466160 7.902912 14.224092 0.695251 2 Cu 3.864685 8.279626 21.365654 0.794852 60.157695 0.88585246E+03 0.23438902E+05 13.620821 10.480573 0.678404 2.137209 0.994696 41.761339 104.776738 0.497841 0.464986 -1.099013 -0.060959 0.035263 0.089477 0.113867 0.032176 0.090624 -0.052306 -0.037368 -0.192994 -0.143441 0.069373 0.074069 18.730563 19.721933 2.175042 6.844498 22.244069 -3.952829 14.225687 0.694693 3 Cu -3.864685 8.279626 21.365654 0.800686 59.265465 0.87145161E+03 0.22952729E+05 13.466495 10.376463 0.697766 2.145069 0.994762 41.566014 103.888108 0.501913 0.463326 -1.100516 0.063115 0.036479 0.092328 0.117638 -0.031249 -0.088500 -0.051184 -0.036288 -0.189579 -0.140224 0.067729 0.072496 18.493951 19.475564 -2.146214 -6.747558 21.954620 -3.895825 14.051669 -0.695039 4 Cu 9.102800 0.793056 1.032904 0.795456 60.064080 0.88433940E+03 0.23387742E+05 13.604651 10.469687 0.681225 2.138244 0.994695 41.740724 104.683618 0.498261 0.464815 -1.099167 -0.000000 0.070562 0.089759 0.114174 -0.000001 0.000001 -0.104482 0.073904 -0.193202 -0.143232 0.069152 0.074080 18.705248 23.463732 0.000078 -0.000056 18.445972 -7.891691 14.206041 0.697860 5 Cu 5.238115 7.486886 1.032904 0.795498 60.066828 0.88441549E+03 0.23390328E+05 13.605224 10.470323 0.680579 2.138078 0.994700 41.741343 104.687483 0.498231 0.464831 -1.099154 0.061189 -0.035368 0.089727 0.114219 0.032086 -0.090441 0.052296 -0.037234 -0.192983 -0.143241 0.069257 0.073984 18.705846 19.700927 2.172597 -6.834493 22.210371 3.945966 14.206239 0.697938 6 Cu 12.967485 7.486886 1.032904 0.795496 60.066107 0.88440328E+03 0.23389913E+05 13.605097 10.470231 0.680571 2.138075 0.994700 41.741207 104.686778 0.498235 0.464829 -1.099156 -0.061187 -0.035366 0.089724 0.114215 -0.032088 0.090445 0.052297 -0.037234 -0.192989 -0.143246 0.069260 0.073986 18.705706 19.700747 -2.172526 6.834413 22.210287 3.945984 14.206085 0.697934 7 Cu 9.102800 0.793056 19.299846 0.794749 60.157941 0.88582806E+03 0.23438038E+05 13.620708 10.480261 0.679068 2.137369 0.994691 41.761736 104.776416 0.497861 0.464971 -1.099024 -0.000015 0.070337 -0.089533 0.113857 -0.000020 0.000069 0.104644 0.074118 -0.193235 -0.143431 0.069265 0.074166 18.730637 23.497226 -0.004224 -0.000927 18.468760 7.904098 14.225924 0.695630 8 Cu 12.967485 7.486886 19.299846 0.799979 59.326202 0.87247273E+03 0.22986975E+05 13.476744 10.383616 0.696550 2.144524 0.994761 41.581806 103.953402 0.501648 0.463422 -1.100429 -0.063152 -0.036503 -0.092368 0.117697 -0.031269 -0.088522 -0.051183 -0.036283 -0.189584 -0.140248 0.067746 0.072503 18.509194 19.491814 -2.148040 -6.753750 21.972999 -3.899407 14.062769 0.642742 9 Cu 5.238115 7.486886 19.299846 0.794725 60.167835 0.88602499E+03 0.23444709E+05 13.622506 10.481759 0.678241 2.137130 0.994696 41.764071 104.787828 0.497799 0.465001 -1.099000 0.060969 -0.035265 -0.089489 0.113882 0.032172 0.090625 -0.052321 -0.037393 -0.193013 -0.143452 0.069377 0.074075 18.733063 19.724653 2.175340 6.845492 22.247062 -3.953420 14.227475 0.695090 10 Cu 0.000000 14.973456 39.632596 0.795452 60.064418 0.88434461E+03 0.23387918E+05 13.604712 10.469726 0.681223 2.138243 0.994695 41.740790 104.683932 0.498260 0.464815 -1.099167 0.000000 -0.070562 -0.089760 0.114175 -0.000001 0.000001 -0.104483 0.073903 -0.193204 -0.143232 0.069152 0.074080 18.705344 23.463861 0.000078 -0.000056 18.446066 -7.891738 14.206106 0.697863 11 Cu -3.864685 8.279626 39.632596 0.795495 60.066258 0.88440529E+03 0.23389984E+05 13.605135 10.470255 0.680564 2.138073 0.994700 41.741187 104.686840 0.498234 0.464830 -1.099155 0.061187 0.035366 -0.089725 0.114215 -0.032088 0.090446 0.052298 -0.037235 -0.192990 -0.143248 0.069261 0.073987 18.705768 19.700815 -2.172535 6.834439 22.210366 3.946000 14.206124 0.697946 12 Cu 3.864685 8.279626 39.632596 0.795498 60.066843 0.88441525E+03 0.23390324E+05 13.605244 10.470335 0.680570 2.138076 0.994700 41.741271 104.687380 0.498230 0.464832 -1.099153 -0.061189 0.035368 -0.089727 0.114219 0.032085 -0.090439 0.052295 -0.037233 -0.192979 -0.143238 0.069256 0.073982 18.705881 19.700967 2.172605 -6.834508 22.210417 3.945975 14.206259 0.697952 13 Cu 16.614249 0.918872 10.166375 0.834833 74.530432 0.92255770E+03 0.24617257E+05 15.357725 10.565628 0.708837 2.127339 0.998640 41.950559 105.112261 0.505862 0.453762 -1.107627 -0.155387 0.089550 0.000007 0.179344 0.110083 0.000005 -0.000027 -0.127283 0.320438 -0.180562 0.073749 0.106813 22.738853 13.425392 8.391366 0.001360 23.115104 0.002001 31.676062 0.760649 14 Cu 1.591351 0.918872 10.166375 0.834938 74.510110 0.92230253E+03 0.24608450E+05 15.354450 10.563723 0.709278 2.127500 0.998641 41.946935 105.094776 0.505945 0.453724 -1.107663 0.155409 0.089563 0.000006 0.179370 -0.110062 -0.000006 -0.000003 -0.127267 0.320391 -0.180532 0.073735 0.106797 22.733394 13.422523 -8.389396 0.000222 23.109547 0.000124 31.668112 0.760998 15 Cu 9.102800 13.929083 10.166375 0.834707 74.540569 0.92277328E+03 0.24624476E+05 15.359101 10.566924 0.709335 2.127421 0.998640 41.954439 105.125514 0.505825 0.453768 -1.107622 -0.000001 -0.179397 0.000007 0.179397 0.000004 -0.000021 0.000018 0.254170 0.320309 -0.180470 0.073700 0.106770 22.740708 27.962391 -0.000180 0.002417 8.581461 0.000168 31.678272 0.760793 16 Cu -7.511449 14.847640 30.499125 0.834832 74.530647 0.92255905E+03 0.24617303E+05 15.357757 10.565636 0.708836 2.127338 0.998640 41.950584 105.112366 0.505861 0.453762 -1.107627 0.155388 -0.089550 -0.000007 0.179345 0.110082 0.000005 -0.000027 -0.127281 0.320437 -0.180560 0.073748 0.106812 22.738933 13.425419 8.391394 0.001362 23.115174 0.002017 31.676205 0.760653 17 Cu 7.511449 14.847640 30.499125 0.834936 74.510411 0.92230473E+03 0.24608525E+05 15.354496 10.563736 0.709275 2.127498 0.998641 41.946981 105.094955 0.505945 0.453724 -1.107663 -0.155409 -0.089564 -0.000006 0.179370 -0.110064 -0.000006 -0.000003 -0.127269 0.320394 -0.180534 0.073736 0.106798 22.733511 13.422575 -8.389447 0.000215 23.109655 0.000111 31.668304 0.760992 18 Cu 0.000000 1.837429 30.499125 0.834711 74.540381 0.92276929E+03 0.24624339E+05 15.359069 10.566892 0.709341 2.127424 0.998640 41.954382 105.125248 0.505827 0.453767 -1.107623 0.000001 0.179396 -0.000007 0.179396 0.000004 -0.000021 0.000018 0.254165 0.320305 -0.180466 0.073698 0.106768 22.740684 27.962348 -0.000185 0.002439 8.581441 0.000164 31.678262 0.760803 19 H 3.094952 14.757455 16.941247 0.104480 1.587091 0.12808075E+02 0.13923094E+03 2.101901 1.975190 -1.497313 2.142178 0.994739 3.945474 11.040485 0.493275 1.142261 -0.740928 -0.017762 0.041648 -0.006017 0.045676 -0.005097 -0.002453 -0.013031 -0.027225 -0.001007 -0.016385 -0.005440 0.021825 2.160377 1.924130 -0.259056 -0.273445 2.418685 -0.292090 2.138315 0.001795 20 H 3.984296 15.068056 15.245496 0.297417 0.773801 0.49917107E+01 0.43338953E+02 1.396505 1.310499 -0.967592 2.524926 0.999935 2.481971 6.429542 0.546792 1.290194 -0.710997 -0.030173 0.036559 0.009834 0.048411 -0.018879 -0.008667 -0.006848 -0.019943 -0.028439 -0.024583 -0.001567 0.026150 1.444402 1.526635 -0.223575 -0.371166 1.323769 0.095324 1.482802 0.003210 21 H 5.103030 15.709753 13.350484 0.091100 1.488254 0.11331151E+02 0.11881963E+03 1.990056 1.845536 -1.147696 2.305633 0.997188 3.607105 9.740937 0.518191 1.127203 -0.747398 -0.006297 0.045547 -0.027529 0.053591 -0.019314 -0.017739 -0.013563 -0.023709 -0.009262 -0.036026 0.011236 0.024790 2.049625 1.679000 -0.090017 -0.117713 2.439906 -0.534258 2.029968 0.010196 22 H 2.130055 5.707477 16.941247 0.104708 1.585157 0.12789108E+02 0.13897428E+03 2.100347 1.973871 -1.496712 2.142715 0.994734 3.942582 11.030654 0.493382 1.142427 -0.740896 0.044956 -0.005486 -0.006065 0.045694 -0.009248 -0.010063 0.008617 0.022441 -0.001090 -0.016363 -0.005464 0.021827 2.158638 2.517120 -0.084486 -0.116034 1.822136 0.382382 2.136658 0.001844 23 H 1.954371 4.781983 15.245496 0.297261 0.774390 0.49964749E+01 0.43390272E+02 1.397104 1.311033 -0.967361 2.524887 0.999935 2.483259 6.433427 0.546742 1.290015 -0.711028 0.046753 0.007846 0.009862 0.048421 0.000795 -0.001589 0.010979 0.042747 -0.028431 -0.024653 -0.001533 0.026185 1.445030 1.568801 0.199767 0.268326 1.282830 0.273948 1.483459 0.003238 24 H 1.950730 3.492282 13.350484 0.091067 1.488614 0.11334638E+02 0.11886639E+03 1.990432 1.845864 -1.148032 2.305466 0.997184 3.607680 9.743191 0.518121 1.127258 -0.747383 0.042592 -0.017331 -0.027529 0.053594 -0.000615 -0.002872 0.022134 0.045324 -0.009254 -0.036023 0.011227 0.024796 2.049979 2.328068 -0.284521 -0.403896 1.791550 0.369148 2.030320 0.010184 25 H -5.225007 11.068091 16.941247 0.104433 1.584755 0.12783903E+02 0.13889184E+03 2.099331 1.972953 -1.494602 2.143562 0.994746 3.941469 11.023469 0.493732 1.141830 -0.741055 -0.027254 -0.036187 -0.006102 0.045711 0.014473 0.012542 0.004250 0.004443 -0.001325 -0.016577 -0.005269 0.021846 2.157623 2.068294 0.343046 0.389002 2.268922 -0.090363 2.135652 0.001811 26 H -5.938667 11.682985 15.245496 0.297032 0.775221 0.50031803E+01 0.43461944E+02 1.397875 1.311727 -0.967192 2.524755 0.999935 2.484973 6.438317 0.546728 1.289650 -0.711097 -0.016575 -0.044386 0.009859 0.048395 0.018143 0.010341 -0.004127 -0.022770 -0.028383 -0.024710 -0.001498 0.026209 1.445850 1.181988 0.023979 0.103228 1.671224 -0.369571 1.484338 0.003247 27 H -7.053760 12.330989 13.350484 0.090990 1.489887 0.11346697E+02 0.11902741E+03 1.991751 1.846982 -1.148703 2.305063 0.997178 3.609378 9.749976 0.517895 1.127423 -0.747337 -0.036297 -0.028204 -0.027539 0.053585 0.019938 0.020619 -0.008587 -0.021607 -0.009254 -0.036042 0.011240 0.024803 2.051459 2.173703 0.374945 0.522285 1.948818 0.165362 2.031856 0.010192 28 H 6.007848 1.009057 37.273997 0.104548 1.586020 0.12797005E+02 0.13907628E+03 2.100740 1.974177 -1.496690 2.142547 0.994742 3.943621 11.032835 0.493476 1.142076 -0.740981 0.017759 -0.041672 -0.006003 0.045694 -0.005085 0.002445 0.013023 -0.027238 -0.001046 -0.016372 -0.005451 0.021823 2.159125 1.923025 -0.258843 0.273098 2.417336 0.291883 2.137015 0.001789 29 H 5.118504 0.698456 35.578246 0.297492 0.773260 0.49871858E+01 0.43287923E+02 1.395595 1.309702 -0.967652 2.524969 0.999935 2.480895 6.424948 0.547109 1.289796 -0.711084 0.030169 -0.036571 0.009833 0.048418 -0.018872 0.008657 0.006837 -0.019939 -0.028440 -0.024563 -0.001579 0.026142 1.443424 1.525575 -0.223381 0.370755 1.322950 -0.095266 1.481746 0.003203 30 H 3.999770 0.056759 33.683234 0.091132 1.487679 0.11325642E+02 0.11874542E+03 1.989415 1.844988 -1.147381 2.305813 0.997191 3.606303 9.737563 0.518318 1.127082 -0.747431 0.006305 -0.045554 -0.027522 0.053594 -0.019316 0.017738 0.013557 -0.023714 -0.009248 -0.036024 0.011235 0.024789 2.048933 1.678497 -0.090031 0.117625 2.439040 0.533954 2.029263 0.010197 31 H 6.972745 10.059035 37.273997 0.104549 1.585933 0.12795957E+02 0.13905980E+03 2.100512 1.973977 -1.496687 2.142546 0.994743 3.943426 11.031505 0.493554 1.141939 -0.741015 -0.044967 0.005454 -0.006006 0.045693 -0.009250 0.010059 -0.008624 0.022420 -0.001044 -0.016365 -0.005456 0.021821 2.158875 2.517644 -0.084624 0.116234 1.822241 -0.382361 2.136740 0.001788 32 H 7.148429 10.984529 35.578246 0.297493 0.773085 0.49856691E+01 0.43270039E+02 1.395161 1.309324 -0.967641 2.524974 0.999935 2.480668 6.423317 0.547318 1.289444 -0.711156 -0.046757 -0.007843 0.009831 0.048419 0.000806 0.001596 -0.010912 0.042654 -0.028441 -0.024560 -0.001582 0.026141 1.442953 1.566546 0.199325 -0.267742 1.281072 -0.273293 1.481241 0.003202 33 H 7.152070 12.274230 33.683234 0.091141 1.487269 0.11321658E+02 0.11869099E+03 1.988868 1.844520 -1.147301 2.305858 0.997192 3.605902 9.735366 0.518454 1.126907 -0.747474 -0.042605 0.017313 -0.027525 0.053596 -0.000608 0.002878 -0.022134 0.045310 -0.009246 -0.036018 0.011229 0.024789 2.048347 2.326202 -0.284193 0.403436 1.790175 -0.368656 2.028664 0.010197 34 H 14.327807 4.698421 37.273997 0.104548 1.585954 0.12796202E+02 0.13906381E+03 2.100579 1.974034 -1.496648 2.142565 0.994744 3.943473 11.031869 0.493530 1.141982 -0.741004 0.027206 0.036216 -0.006006 0.045693 0.014333 -0.012499 -0.004399 0.004804 -0.001043 -0.016367 -0.005454 0.021821 2.158951 2.069443 0.343448 -0.389271 2.270593 0.090532 2.136817 0.001786 35 H 15.041467 4.083527 35.578246 0.297489 0.773138 0.49861209E+01 0.43275223E+02 1.395266 1.309416 -0.967639 2.524971 0.999935 2.480767 6.423804 0.547276 1.289506 -0.711142 0.016586 0.044414 0.009831 0.048418 0.018065 -0.010249 0.004073 -0.022729 -0.028440 -0.024561 -0.001581 0.026141 1.443067 1.179900 0.023953 -0.102824 1.667939 0.368565 1.481363 0.003199 36 H 16.156560 3.435523 33.683234 0.091133 1.487490 0.11323781E+02 0.11871963E+03 1.989126 1.844741 -1.147400 2.305802 0.997192 3.606160 9.736544 0.518399 1.126965 -0.747459 0.036296 0.028239 -0.027523 0.053594 0.019923 -0.020610 0.008576 -0.021603 -0.009256 -0.036020 0.011230 0.024790 2.048622 2.170594 0.374270 -0.521092 1.946328 -0.165084 2.028943 0.010190 37 H 12.197752 1.009057 23.724253 0.104713 1.585143 0.12789134E+02 0.13897686E+03 2.100492 1.973998 -1.496647 2.142760 0.994733 3.942613 11.031407 0.493311 1.142572 -0.740860 -0.017725 -0.041679 0.006063 0.045696 0.005095 0.002435 -0.013021 -0.027243 -0.001095 -0.016367 -0.005461 0.021828 2.158796 1.922854 0.258719 0.273188 2.416701 -0.291702 2.136833 0.001848 38 H 13.087096 0.698456 25.420004 0.297261 0.774536 0.49977366E+01 0.43405144E+02 1.397465 1.311347 -0.967373 2.524883 0.999935 2.483438 6.434750 0.546569 1.290307 -0.710969 -0.030170 -0.036566 -0.009863 0.048421 0.018906 0.008716 -0.006863 -0.020003 -0.028431 -0.024654 -0.001531 0.026185 1.445418 1.527749 0.223802 0.371576 1.324633 0.095440 1.483873 0.003238 39 H 14.205830 0.056759 27.315016 0.091062 1.488871 0.11337146E+02 0.11890074E+03 1.990784 1.846167 -1.148087 2.305435 0.997183 3.607908 9.744531 0.518031 1.127378 -0.747353 -0.006283 -0.045551 0.027529 0.053593 0.019318 0.017740 -0.013554 -0.023736 -0.009252 -0.036029 0.011232 0.024797 2.050355 1.679552 0.090072 0.117790 2.440808 -0.534514 2.030705 0.010191 40 H 11.232855 10.059035 23.724253 0.104425 1.584825 0.12784613E+02 0.13890101E+03 2.099351 1.972975 -1.494696 2.143509 0.994745 3.941593 11.023752 0.493744 1.141791 -0.741064 0.044967 0.005547 0.006075 0.045713 0.009212 0.009913 0.008742 0.022864 -0.001313 -0.016608 -0.005243 0.021851 2.157641 2.515856 0.084647 0.116242 1.821388 0.382078 2.135681 0.001210 41 H 11.057171 10.984529 25.420004 0.297027 0.775236 0.50033053E+01 0.43463209E+02 1.397873 1.311726 -0.967194 2.524745 0.999935 2.485034 6.438444 0.546740 1.289617 -0.711103 0.046725 -0.007827 -0.009866 0.048392 -0.000768 0.001587 0.011019 0.042818 -0.028369 -0.024712 -0.001498 0.026210 1.445848 1.569667 -0.199853 -0.268440 1.283533 0.274186 1.484342 0.003263 42 H 11.053530 12.274230 27.315016 0.090988 1.489965 0.11347460E+02 0.11903802E+03 1.991870 1.847082 -1.148680 2.305074 0.997178 3.609452 9.750441 0.517862 1.127470 -0.747325 0.042574 0.017334 0.027536 0.053584 0.000618 0.002866 0.022150 0.045341 -0.009240 -0.036043 0.011242 0.024801 2.051587 2.329893 0.284877 0.404386 1.792876 0.369676 2.031992 0.010191 43 H 3.877793 4.698421 23.724253 0.104479 1.587030 0.12807316E+02 0.13921905E+03 2.101743 1.975049 -1.497273 2.142195 0.994740 3.945330 11.039529 0.493329 1.142165 -0.740952 -0.027183 0.036207 0.006019 0.045674 -0.014333 -0.012509 0.004396 0.004777 -0.001003 -0.016379 -0.005442 0.021821 2.160207 2.070550 -0.343659 -0.389627 2.271949 -0.090733 2.138124 0.001793 44 H 3.164133 4.083527 25.420004 0.297412 0.773717 0.49909569E+01 0.43329800E+02 1.396250 1.310276 -0.967580 2.524926 0.999935 2.481884 6.428652 0.546928 1.289951 -0.711047 -0.016572 0.044411 -0.009832 0.048411 -0.018071 -0.010265 -0.004078 -0.022738 -0.028438 -0.024581 -0.001568 0.026149 1.444127 1.180670 -0.023945 -0.102990 1.669208 -0.368985 1.482502 0.003209 45 H 2.049040 3.435523 27.315016 0.091100 1.488063 0.11329276E+02 0.11879369E+03 1.989774 1.845293 -1.147696 2.305632 0.997189 3.606943 9.739879 0.518269 1.127093 -0.747425 -0.036295 0.028229 0.027529 0.053591 -0.019920 -0.020615 -0.008574 -0.021602 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1.481312 0.003197 54 H 7.053760 12.330989 6.982266 0.091134 1.487358 0.11322491E+02 0.11870191E+03 1.988939 1.844581 -1.147378 2.305814 0.997192 3.606051 9.735860 0.518449 1.126898 -0.747475 0.036296 -0.028240 0.027523 0.053595 -0.019922 0.020609 0.008574 -0.021606 -0.009259 -0.036018 0.011228 0.024790 2.048426 2.170385 -0.374219 0.521014 1.946153 -0.165063 2.028739 0.010188 55 H 6.007848 1.009057 23.724253 0.104478 1.587108 0.12808258E+02 0.13923349E+03 2.101920 1.975207 -1.497315 2.142177 0.994739 3.945502 11.040602 0.493272 1.142264 -0.740927 0.017762 -0.041648 0.006017 0.045675 -0.005098 -0.002454 -0.013031 -0.027225 -0.001007 -0.016386 -0.005438 0.021825 2.160397 1.924148 -0.259060 -0.273450 2.418707 -0.292092 2.138336 0.001794 56 H 5.118504 0.698456 25.420004 0.297415 0.773805 0.49917459E+01 0.43339300E+02 1.396504 1.310498 -0.967591 2.524924 0.999935 2.481984 6.429562 0.546795 1.290184 -0.710999 0.030172 -0.036559 -0.009834 0.048411 -0.018879 -0.008668 -0.006848 -0.019944 -0.028439 -0.024583 -0.001567 0.026150 1.444401 1.526634 -0.223574 -0.371166 1.323768 0.095324 1.482801 0.003208 57 H 3.999770 0.056759 27.315016 0.091098 1.488291 0.11331506E+02 0.11882446E+03 1.990104 1.845578 -1.147705 2.305628 0.997188 3.607135 9.741110 0.518179 1.127219 -0.747395 0.006296 -0.045547 0.027529 0.053591 -0.019314 -0.017740 -0.013562 -0.023711 -0.009261 -0.036026 0.011237 0.024790 2.049677 1.679038 -0.090020 -0.117719 2.439972 -0.534279 2.030020 0.010196 58 H 6.972745 10.059035 23.724253 0.104711 1.585062 0.12788118E+02 0.13896058E+03 2.100252 1.973788 -1.496649 2.142753 0.994734 3.942425 11.030032 0.493396 1.142419 -0.740898 -0.044956 0.005489 0.006065 0.045694 -0.009249 -0.010063 0.008613 0.022437 -0.001089 -0.016359 -0.005466 0.021826 2.158536 2.517003 -0.084483 -0.116030 1.822056 0.382350 2.136551 0.001847 59 H 7.148429 10.984529 25.420004 0.297262 0.774369 0.49963025E+01 0.43388313E+02 1.397068 1.311002 -0.967360 2.524889 0.999935 2.483218 6.433244 0.546755 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0.43470384E+02 1.398013 1.311847 -0.967196 2.524741 0.999935 2.485151 6.439027 0.546687 1.289691 -0.711088 0.016583 0.044378 -0.009865 0.048392 0.018156 0.010337 -0.004135 -0.022744 -0.028366 -0.024713 -0.001496 0.026210 1.445998 1.182095 0.023979 0.103250 1.671402 -0.369631 1.484499 0.003263 63 H 16.156560 3.435523 27.315016 0.090989 1.489925 0.11347073E+02 0.11903263E+03 1.991809 1.847031 -1.148706 2.305061 0.997178 3.609413 9.750199 0.517879 1.127447 -0.747331 0.036297 0.028204 0.027537 0.053584 0.019940 0.020617 -0.008588 -0.021603 -0.009243 -0.036042 0.011240 0.024802 2.051521 2.173770 0.374958 0.522313 1.948871 0.165367 2.031922 0.010190 64 H 3.094952 14.757455 3.391503 0.104548 1.586017 0.12796963E+02 0.13907558E+03 2.100728 1.974167 -1.496691 2.142546 0.994743 3.943613 11.032770 0.493481 1.142068 -0.740983 -0.017759 0.041672 0.006003 0.045694 -0.005085 0.002445 0.013023 -0.027238 -0.001046 -0.016372 -0.005451 0.021824 2.159112 1.923013 -0.258842 0.273092 2.417323 0.291881 2.136999 0.001787 65 H 3.984296 15.068056 5.087254 0.297493 0.773232 0.49869466E+01 0.43285126E+02 1.395529 1.309645 -0.967652 2.524969 0.999935 2.480861 6.424709 0.547140 1.289745 -0.711094 -0.030169 0.036572 -0.009833 0.048418 -0.018872 0.008656 0.006837 -0.019938 -0.028441 -0.024563 -0.001580 0.026142 1.443353 1.525498 -0.223365 0.370725 1.322890 -0.095259 1.481671 0.003199 66 H 5.103030 15.709753 6.982266 0.091132 1.487602 0.11324894E+02 0.11873509E+03 1.989299 1.844890 -1.147383 2.305812 0.997191 3.606252 9.737180 0.518350 1.127037 -0.747442 -0.006305 0.045554 0.027522 0.053595 -0.019316 0.017737 0.013558 -0.023712 -0.009250 -0.036024 0.011234 0.024789 2.048810 1.678408 -0.090025 0.117611 2.438882 0.533904 2.029140 0.010192 67 H 2.130055 5.707477 3.391503 0.104549 1.585923 0.12795847E+02 0.13905812E+03 2.100491 1.973959 -1.496686 2.142547 0.994743 3.943407 11.031386 0.493560 1.141928 -0.741018 0.044968 -0.005454 0.006006 0.045693 -0.009250 0.010060 -0.008624 0.022420 -0.001044 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-0.570686 40.780778 0.54756051E+03 0.13316285E+05 9.658499 7.341695 0.062650 2.053834 0.998108 28.426789 76.893019 0.682281 0.369141 -1.123201 0.032961 0.008131 -0.005050 0.034323 0.048870 0.039249 -0.065079 -0.030497 0.020032 -0.102234 0.026805 0.075429 12.601927 10.314713 4.167189 4.621728 11.616883 6.820269 15.874187 0.048713 343 O 3.734788 9.924231 20.327057 -0.540122 32.867398 0.50080144E+03 0.11837135E+05 8.205591 6.898357 0.368865 2.159607 0.998965 27.496374 71.862282 0.727224 0.356334 -1.140169 0.009180 -0.003720 -0.020444 0.022717 0.044726 0.014831 -0.017473 0.072358 0.082609 -0.076048 0.029910 0.046138 9.749590 6.292064 -0.386588 -0.036745 12.592700 -5.056939 10.364006 0.044117 344 O 4.932352 9.253839 18.551601 -0.561946 34.493112 0.53074801E+03 0.12752580E+05 8.513754 7.138946 0.278925 2.118732 0.998805 28.257827 74.923294 0.707922 0.360090 -1.135032 -0.015768 0.006662 0.029304 0.033937 -0.008014 0.026374 0.046465 0.025077 -0.161884 -0.083459 0.035744 0.047715 10.225404 7.397160 -2.988703 0.312151 16.132507 -2.418560 7.146545 0.044691 345 O 7.803830 13.794121 11.503457 -0.570523 40.759852 0.54729776E+03 0.13308131E+05 9.654622 7.339576 0.062897 2.053978 0.998109 28.422011 76.871857 0.682438 0.369105 -1.123242 -0.023453 0.024498 -0.005103 0.034297 -0.011273 0.036756 0.066623 0.099865 0.019925 -0.102326 0.026874 0.075453 12.594938 14.892706 -1.519582 -8.210652 7.029090 0.592478 15.863017 0.048565 346 O 10.462030 1.727694 -0.005693 -0.539937 32.849740 0.50049722E+03 0.11828002E+05 8.202154 6.895961 0.368498 2.159541 0.998968 27.491415 71.840533 0.727407 0.356303 -1.140208 0.001295 -0.009775 -0.020400 0.022658 -0.053704 -0.007821 -0.021592 0.041192 0.082612 -0.076066 0.029981 0.046085 9.744179 10.675691 2.917674 -4.394674 8.197222 -2.494231 10.359624 0.044412 347 O 10.480236 0.355377 38.884351 -0.561869 34.479534 0.53055120E+03 0.12746544E+05 8.511160 7.137467 0.279206 2.118845 0.998810 28.254994 74.909544 0.708025 0.360074 -1.135055 -0.002045 0.016917 0.029242 0.033845 -0.006850 0.053448 0.000446 -0.026512 -0.162152 -0.083549 0.035827 0.047722 10.220763 11.354311 5.272547 -1.936007 12.164372 -1.477462 7.143607 0.044934 348 O 15.847975 0.138745 31.836207 -0.570599 40.764126 0.54737211E+03 0.13310403E+05 9.655320 7.340118 0.063174 2.054024 0.998105 28.423836 76.878365 0.682406 0.369109 -1.123238 0.009390 0.032581 -0.005129 0.034293 -0.037613 0.076127 0.001472 -0.069450 0.019795 -0.102370 0.026874 0.075496 12.595937 7.679139 -2.644967 -3.592427 14.243207 7.407552 15.865466 0.048564 349 O 11.478358 8.196537 -0.005693 -0.539935 32.845020 0.50041689E+03 0.11825563E+05 8.201131 6.895231 0.369403 2.159832 0.998968 27.490394 71.834917 0.727477 0.356285 -1.140229 0.007781 0.005992 -0.020416 0.022655 0.009029 0.022589 0.004019 -0.113651 0.082562 -0.076070 0.029966 0.046105 9.742753 11.341947 -2.531299 4.356562 7.528074 -2.558156 10.358237 0.044425 350 O 12.657716 8.898462 38.884351 -0.561816 34.471243 0.53040175E+03 0.12741969E+05 8.509503 7.136236 0.279318 2.118907 0.998806 28.252679 74.898837 0.708125 0.360052 -1.135081 -0.013627 -0.010262 0.029275 0.033883 0.014869 -0.027079 0.046018 0.001423 -0.162176 -0.083500 0.035827 0.047674 10.218470 16.523862 -2.285017 2.246462 6.989440 -0.937690 7.142109 0.044921 351 O 10.161456 13.655376 31.836207 -0.570551 40.766987 0.54739970E+03 0.13311325E+05 9.655977 7.340466 0.062979 2.053973 0.998109 28.423810 76.880575 0.682363 0.369125 -1.123218 -0.032948 -0.008115 -0.005152 0.034321 0.048893 -0.039285 0.065148 -0.030466 0.019906 -0.102317 0.026835 0.075482 12.596917 10.311972 4.164878 -4.619168 11.611313 -6.815643 15.867464 0.048547 352 O 5.368012 5.842281 -0.005693 -0.539995 32.846063 0.50044908E+03 0.11826518E+05 8.201345 6.895489 0.369497 2.159865 0.998967 27.491018 71.837219 0.727457 0.356288 -1.140226 -0.009065 0.003687 -0.020417 0.022642 0.044714 -0.014779 0.017501 0.072525 0.082615 -0.076089 0.029946 0.046143 9.742978 6.289595 -0.385661 0.037311 12.581111 5.051885 10.358227 0.044413 353 O 4.170448 6.512673 38.884351 -0.561847 34.472386 0.53040740E+03 0.12742131E+05 8.509633 7.136204 0.279459 2.118944 0.998808 28.253033 74.899707 0.708137 0.360045 -1.135087 0.015695 -0.006700 0.029258 0.033871 -0.008036 -0.026313 -0.046462 0.025133 -0.162065 -0.083481 0.035779 0.047701 10.218816 7.394331 -2.986497 -0.311342 16.119837 2.414738 7.142281 0.044951 354 O 1.298970 1.972391 31.836207 -0.570544 40.760327 0.54730306E+03 0.13308292E+05 9.654665 7.339578 0.062871 2.053960 0.998109 28.422461 76.873152 0.682443 0.369101 -1.123245 0.023487 -0.024473 -0.005134 0.034306 -0.011281 -0.036755 -0.066628 0.099864 0.019872 -0.102333 0.026884 0.075449 12.595120 14.892126 -1.519659 8.210952 7.029220 -0.592453 15.864015 0.048525 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 29.473978 The total net atomic charge of the unit cell is -0.000009 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= 1851353 The rms potential error without charges in kcal/mol is= 5.82505 The rms potential error with partial charges in kcal/mol is= 1.18604 The RRMSE value at monopole order= 0.20361 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.18929 The RRMSE value at monopole order with cloud penetration is= 0.20417 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.60919 The RRMSE value at dipole order= 0.10458 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.59503 The RRMSE value at dipole order with cloud penetration= 0.10215 ****************************************************** 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.