100 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.743300 0.000000 0.000000 }, { 4.371617 10.372391 0.000000 }, { 4.371644 -0.000001 17.183216 }] Sc 12.022008 7.779293 12.520379 1.844186 Sc 7.650358 7.779292 13.254445 1.843923 Sc 5.464553 2.593097 4.662837 1.844187 Sc 9.836203 2.593098 3.928771 1.843923 H 8.629613 5.713112 16.877355 0.119454 H 12.450435 5.930932 15.612670 0.117695 H 12.249347 3.756879 12.880539 0.120001 H 15.414401 9.845473 16.877355 0.119649 H 11.593580 9.627652 15.612670 0.116684 H 7.423053 1.429315 12.880539 0.120522 H 11.042767 5.713112 8.897469 0.119905 H 7.221943 5.930933 10.162154 0.117890 H 7.423045 3.756879 12.894285 0.119076 H 13.001253 9.845473 8.897469 0.119985 H 8.078775 9.627653 10.162154 0.118580 H 12.249354 1.429315 12.894285 0.121447 H 8.856948 4.659278 0.305861 0.119454 H 5.036126 4.441458 1.570546 0.117695 H 5.237214 6.615511 4.302677 0.120001 H 2.072160 0.526917 0.305861 0.119649 H 5.892981 0.744738 1.570546 0.116684 H 10.063508 8.943075 4.302677 0.120522 H 6.443794 4.659278 8.285747 0.119905 H 10.264618 4.441457 7.021062 0.117890 H 10.063516 6.615511 4.288931 0.119076 H 4.485308 0.526917 8.285747 0.119984 H 9.407786 0.744737 7.021062 0.118580 H 5.237207 8.943075 4.288931 0.121447 C 13.019633 3.283898 12.870572 -0.099008 C 10.495346 5.882597 16.066994 -0.034468 C 10.035621 6.632521 14.856609 0.672522 C 11.835782 5.589888 16.230579 -0.103540 C 9.589628 5.479733 17.020663 -0.089618 C 6.652766 1.902296 12.870572 -0.099955 C 13.548669 9.675988 16.066994 -0.036381 C 14.008394 8.926064 14.856609 0.673071 C 12.208232 9.968697 16.230579 -0.102626 C 14.454386 10.078851 17.020663 -0.087651 C 6.652762 3.283898 12.904252 -0.100593 C 9.177033 5.882597 9.707830 -0.035072 C 9.636753 6.632521 10.918215 0.671970 C 7.836599 5.589888 9.544245 -0.105078 C 10.082753 5.479734 8.754161 -0.088054 C 4.276337 1.902296 12.904252 -0.102590 C 14.866986 9.675988 9.707830 -0.032855 C 14.407265 8.926064 10.918215 0.672933 C 7.464120 9.968697 9.544245 -0.105987 C 13.961266 10.078852 8.754161 -0.089660 C 4.466928 7.088492 4.312644 -0.099008 C 6.991215 4.489793 1.116222 -0.034469 C 7.450940 3.739869 2.326607 0.672522 C 5.650779 4.782502 0.952637 -0.103538 C 7.896933 4.892657 0.162553 -0.089617 C 10.833795 8.470094 4.312644 -0.099956 C 3.937892 0.696402 1.116222 -0.036381 C 3.478167 1.446326 2.326607 0.673071 C 5.278329 0.403693 0.952637 -0.102624 C 3.032175 0.293539 0.162553 -0.087648 C 10.833799 7.088492 4.278964 -0.100593 C 8.309528 4.489793 7.475386 -0.035073 C 7.849808 3.739869 6.265001 0.671971 C 9.649962 4.782502 7.638971 -0.105074 C 7.403808 4.892656 8.429055 -0.088051 C 13.210224 8.470094 4.278964 -0.102590 C 2.619575 0.696402 7.475386 -0.032855 C 3.079296 1.446326 6.265001 0.672932 C 10.022441 0.403693 7.638971 -0.105985 C 3.525295 0.293538 8.429055 -0.089658 C 14.207841 5.467701 12.887412 0.674044 C 5.464545 3.980923 12.887412 -0.028009 C 9.836176 10.090884 12.887412 0.672155 C 5.464554 1.205271 12.887412 -0.025899 C 3.278720 4.904689 4.295804 0.674043 C 12.022016 6.391467 4.295804 -0.028009 C 7.650385 0.281506 4.295804 0.672156 C 12.022007 9.167119 4.295804 -0.025899 O 13.161004 6.053534 12.533094 -0.652059 O 10.888005 6.933943 14.001915 -0.668210 O 8.819777 6.914650 14.759008 -0.627172 O 10.883013 9.505051 12.533094 -0.651845 O 13.156011 8.624642 14.001915 -0.668573 O 15.224238 8.643935 14.759008 -0.627680 O 6.511374 6.053534 13.241730 -0.651966 O 8.784367 6.933943 11.772909 -0.667703 O 10.852595 6.914650 11.015816 -0.626708 O 8.789342 9.505051 13.241730 -0.650441 O 15.259650 8.624642 11.772909 -0.668130 O 13.191423 8.643935 11.015816 -0.628167 O 4.325557 4.318856 4.650122 -0.652058 O 6.598556 3.438447 3.181301 -0.668210 O 8.666784 3.457740 2.424208 -0.627172 O 6.603548 0.867339 4.650122 -0.651846 O 4.330550 1.747748 3.181301 -0.668573 O 2.262323 1.728455 2.424208 -0.627680 O 10.975187 4.318856 3.941486 -0.651966 O 8.702194 3.438447 5.410307 -0.667703 O 6.633966 3.457740 6.167400 -0.626709 O 8.697219 0.867339 3.941486 -0.650441 O 2.226911 1.747748 5.410307 -0.668130 O 4.295138 1.728455 6.167400 -0.628167 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 Sc 12.022008 7.779293 12.520379 1.844186 95.637273 0.14422914E+04 0.43179981E+05 17.056021 12.474208 0.099357 1.949012 0.999685 40.057635 107.495250 0.505676 0.404580 -1.136007 0.001488 0.000420 -0.004789 0.005032 0.008090 0.000004 0.000022 -0.157227 0.144437 -0.103101 0.048146 0.054956 21.567636 25.089759 -0.139006 -0.001260 19.961542 -0.000463 19.651606 0.000010 2 Sc 7.650358 7.779292 13.254445 1.843923 95.607340 0.14420006E+04 0.43167779E+05 17.049369 12.470309 0.098071 1.948790 0.999668 40.048522 107.455694 0.505931 0.404408 -1.136162 -0.000868 -0.000307 0.005193 0.005274 -0.007534 0.000161 -0.000335 -0.157956 0.143194 -0.103202 0.047717 0.055486 21.558300 25.078094 0.138802 -0.000853 19.953189 0.000839 19.643617 0.000010 3 Sc 5.464553 2.593097 4.662837 1.844187 95.637163 0.14422894E+04 0.43179906E+05 17.056005 12.474197 0.099357 1.949013 0.999685 40.057604 107.495131 0.505676 0.404580 -1.136007 -0.001488 -0.000420 0.004789 0.005032 0.008090 0.000004 0.000022 -0.157227 0.144437 -0.103101 0.048145 0.054956 21.567616 25.089735 -0.139005 -0.001260 19.961525 -0.000463 19.651589 0.000010 4 Sc 9.836203 2.593098 3.928771 1.843923 95.607323 0.14420003E+04 0.43167766E+05 17.049367 12.470307 0.098071 1.948790 0.999668 40.048517 107.455676 0.505931 0.404408 -1.136162 0.000868 0.000307 -0.005193 0.005274 -0.007534 0.000161 -0.000335 -0.157955 0.143194 -0.103202 0.047716 0.055486 21.558298 25.078091 0.138802 -0.000851 19.953188 0.000839 19.643614 0.000009 5 H 8.629613 5.713112 16.877355 0.119454 1.234004 0.93364468E+01 0.93767174E+02 1.791016 1.702025 -1.050351 2.366544 0.997747 3.425094 9.208386 0.524149 1.163541 -0.737614 -0.042662 0.011957 -0.006881 0.044837 -0.003349 -0.003630 -0.007080 0.031103 -0.015731 -0.017768 -0.001127 0.018895 1.808918 2.314422 -0.236102 0.157033 1.505606 -0.138287 1.606725 -0.000005 6 H 12.450435 5.930932 15.612670 0.117695 0.989193 0.70138453E+01 0.67094965E+02 1.681809 1.580428 -0.932014 2.440051 0.998148 3.499432 9.893437 0.479455 1.335441 -0.696542 0.029018 0.016892 -0.024389 0.041499 0.003369 -0.006945 -0.007525 0.024363 -0.014379 -0.015285 -0.002682 0.017967 1.727559 1.739457 0.179797 -0.395943 1.527941 -0.306767 1.915279 -0.000005 7 H 12.249347 3.756879 12.880539 0.120001 0.965124 0.67604250E+01 0.62997829E+02 1.552746 1.475544 -0.803382 2.505165 0.999808 3.161089 8.343862 0.544243 1.207708 -0.726524 -0.033770 0.020292 0.000540 0.039401 -0.003138 -0.000187 0.001536 0.015975 -0.049201 -0.016541 -0.000247 0.016788 1.574342 1.811701 -0.355635 -0.015797 1.670164 0.021712 1.241160 -0.000005 8 H 15.414401 9.845473 16.877355 0.119649 1.232699 0.93238475E+01 0.93610720E+02 1.790004 1.701082 -1.048975 2.367575 0.997812 3.422723 9.201084 0.524191 1.163822 -0.737556 0.042904 -0.011467 -0.006763 0.044922 -0.003645 0.003511 0.007221 0.030721 -0.015173 -0.017827 -0.000809 0.018636 1.807883 2.313144 -0.235955 -0.156929 1.504770 0.138119 1.605734 -0.000005 9 H 11.593580 9.627652 15.612670 0.116684 0.991394 0.70315355E+01 0.67292023E+02 1.682761 1.581222 -0.926967 2.441649 0.998196 3.501732 9.895001 0.479983 1.333419 -0.696957 -0.029377 -0.016831 -0.024555 0.041824 0.003203 0.006812 0.007512 0.024426 -0.014413 -0.015298 -0.002551 0.017849 1.728573 1.740517 0.180041 0.396464 1.528707 0.307078 1.916496 -0.000005 10 H 7.423053 1.429315 12.880539 0.120522 0.963122 0.67465958E+01 0.62868869E+02 1.554474 1.477129 -0.810770 2.503682 0.999777 3.158710 8.351491 0.541966 1.212784 -0.725392 0.033711 -0.020039 0.000338 0.039218 -0.003129 0.000188 -0.001438 0.016045 -0.049310 -0.016560 -0.000275 0.016835 1.576112 1.813820 -0.356196 0.015833 1.672158 -0.021760 1.242358 -0.000005 11 H 11.042767 5.713112 8.897469 0.119905 1.233300 0.93276226E+01 0.93640747E+02 1.788899 1.700063 -1.045487 2.368482 0.997821 3.423083 9.196097 0.525076 1.161958 -0.737988 0.042390 0.011496 0.006831 0.044449 0.003674 -0.003478 0.007354 0.031058 -0.015350 -0.018057 -0.000766 0.018823 1.806756 2.311574 0.235763 0.156820 1.503927 0.137977 1.604767 -0.000005 12 H 7.221943 5.930933 10.162154 0.117890 0.987836 0.70029308E+01 0.66969518E+02 1.680944 1.579747 -0.936106 2.438676 0.998088 3.497246 9.888134 0.479272 1.336369 -0.696369 -0.029423 0.016724 0.024156 0.041580 -0.003273 -0.006898 0.007449 0.024247 -0.014677 -0.015185 -0.002691 0.017877 1.726609 1.738523 -0.179541 -0.395436 1.527227 0.306368 1.914078 -0.000005 13 H 7.423045 3.756879 12.894285 0.119076 0.964820 0.67590374E+01 0.62983420E+02 1.552717 1.475672 -0.804331 2.505039 0.999810 3.161877 8.346603 0.544050 1.208164 -0.726435 0.034353 0.020841 -0.000589 0.040184 0.002939 -0.000192 -0.001435 0.016144 -0.049536 -0.016635 -0.000218 0.016852 1.574251 1.811304 0.355208 -0.015793 1.670145 -0.021713 1.241304 -0.000004 14 H 13.001253 9.845473 8.897469 0.119985 1.230518 0.93040660E+01 0.93365426E+02 1.788121 1.699485 -1.053371 2.366033 0.997723 3.420020 9.192451 0.524324 1.164108 -0.737488 -0.042594 -0.011933 0.006803 0.044754 0.003368 0.003430 -0.007189 0.030897 -0.015025 -0.017793 -0.000841 0.018634 1.805931 2.309913 0.235446 -0.156618 1.503498 -0.137930 1.604383 -0.000005 15 H 8.078775 9.627653 10.162154 0.118580 0.985832 0.69875193E+01 0.66810469E+02 1.681514 1.580224 -0.942242 2.436741 0.997983 3.496278 9.896687 0.478012 1.340126 -0.695618 0.029025 -0.016668 0.024245 0.041329 -0.003323 0.006750 -0.007527 0.024141 -0.014524 -0.015211 -0.002543 0.017754 1.727233 1.739107 -0.179627 0.395639 1.527732 -0.306592 1.914860 -0.000005 16 H 12.249354 1.429315 12.894285 0.121447 0.960364 0.67228228E+01 0.62583997E+02 1.550511 1.473754 -0.812028 2.503007 0.999784 3.153871 8.330966 0.543081 1.211518 -0.725675 -0.033417 -0.020164 -0.000559 0.039033 0.003160 0.000312 0.001557 0.016335 -0.048314 -0.016255 -0.000565 0.016820 1.571960 1.808402 0.354196 0.015747 1.667580 0.021656 1.239898 -0.000004 17 H 8.856948 4.659278 0.305861 0.119454 1.234005 0.93364616E+01 0.93767360E+02 1.791017 1.702027 -1.050352 2.366543 0.997747 3.425096 9.208393 0.524149 1.163541 -0.737614 0.042662 -0.011957 0.006881 0.044837 -0.003349 -0.003630 -0.007080 0.031103 -0.015731 -0.017768 -0.001127 0.018895 1.808919 2.314424 -0.236102 0.157033 1.505607 -0.138287 1.606726 -0.000005 18 H 5.036126 4.441458 1.570546 0.117695 0.989194 0.70138514E+01 0.67095035E+02 1.681809 1.580429 -0.932014 2.440051 0.998148 3.499433 9.893439 0.479455 1.335440 -0.696542 -0.029018 -0.016892 0.024389 0.041499 0.003369 -0.006945 -0.007525 0.024363 -0.014379 -0.015285 -0.002682 0.017967 1.727560 1.739457 0.179797 -0.395944 1.527942 -0.306768 1.915280 -0.000005 19 H 5.237214 6.615511 4.302677 0.120001 0.965123 0.67604212E+01 0.62997788E+02 1.552746 1.475544 -0.803382 2.505165 0.999808 3.161088 8.343860 0.544243 1.207708 -0.726524 0.033770 -0.020292 -0.000540 0.039401 -0.003138 -0.000187 0.001536 0.015975 -0.049200 -0.016541 -0.000247 0.016788 1.574342 1.811701 -0.355635 -0.015797 1.670163 0.021712 1.241160 -0.000004 20 H 2.072160 0.526917 0.305861 0.119649 1.232699 0.93238516E+01 0.93610768E+02 1.790004 1.701082 -1.048974 2.367575 0.997812 3.422723 9.201083 0.524191 1.163821 -0.737556 -0.042904 0.011467 0.006762 0.044922 -0.003645 0.003511 0.007221 0.030721 -0.015173 -0.017827 -0.000809 0.018636 1.807883 2.313145 -0.235955 -0.156929 1.504770 0.138119 1.605734 -0.000005 21 H 5.892981 0.744738 1.570546 0.116684 0.991395 0.70315398E+01 0.67292076E+02 1.682762 1.581222 -0.926967 2.441649 0.998196 3.501733 9.895006 0.479983 1.333419 -0.696957 0.029377 0.016831 0.024555 0.041824 0.003203 0.006812 0.007512 0.024426 -0.014413 -0.015298 -0.002551 0.017849 1.728574 1.740518 0.180041 0.396465 1.528708 0.307078 1.916497 -0.000005 22 H 10.063508 8.943075 4.302677 0.120522 0.963123 0.67465994E+01 0.62868917E+02 1.554475 1.477130 -0.810771 2.503682 0.999777 3.158711 8.351497 0.541965 1.212784 -0.725392 -0.033711 0.020039 -0.000338 0.039218 -0.003129 0.000188 -0.001438 0.016045 -0.049310 -0.016560 -0.000275 0.016835 1.576113 1.813821 -0.356196 0.015833 1.672159 -0.021760 1.242359 -0.000004 23 H 6.443794 4.659278 8.285747 0.119905 1.233302 0.93276462E+01 0.93641041E+02 1.788901 1.700065 -1.045489 2.368481 0.997821 3.423086 9.196107 0.525075 1.161957 -0.737988 -0.042390 -0.011496 -0.006831 0.044449 0.003674 -0.003478 0.007354 0.031058 -0.015350 -0.018057 -0.000766 0.018823 1.806758 2.311578 0.235764 0.156821 1.503928 0.137978 1.604769 -0.000005 24 H 10.264618 4.441457 7.021062 0.117890 0.987837 0.70029393E+01 0.66969624E+02 1.680946 1.579748 -0.936107 2.438676 0.998088 3.497248 9.888144 0.479272 1.336370 -0.696369 0.029423 -0.016724 -0.024156 0.041580 -0.003273 -0.006898 0.007449 0.024247 -0.014677 -0.015185 -0.002691 0.017877 1.726611 1.738525 -0.179542 -0.395437 1.527229 0.306369 1.914081 -0.000005 25 H 10.063516 6.615511 4.288931 0.119076 0.964822 0.67590487E+01 0.62983552E+02 1.552719 1.475673 -0.804332 2.505038 0.999810 3.161880 8.346613 0.544050 1.208164 -0.726435 -0.034353 -0.020841 0.000589 0.040184 0.002939 -0.000192 -0.001435 0.016144 -0.049536 -0.016635 -0.000218 0.016852 1.574252 1.811305 0.355209 -0.015793 1.670147 -0.021714 1.241305 -0.000004 26 H 4.485308 0.526917 8.285747 0.119984 1.230521 0.93040931E+01 0.93365769E+02 1.788125 1.699488 -1.053374 2.366032 0.997722 3.420024 9.192466 0.524323 1.164109 -0.737488 0.042594 0.011933 -0.006803 0.044754 0.003368 0.003429 -0.007189 0.030897 -0.015025 -0.017793 -0.000841 0.018634 1.805935 2.309918 0.235447 -0.156619 1.503500 -0.137931 1.604386 -0.000005 27 H 9.407786 0.744737 7.021062 0.118580 0.985833 0.69875303E+01 0.66810593E+02 1.681515 1.580225 -0.942242 2.436741 0.997983 3.496280 9.896691 0.478012 1.340125 -0.695619 -0.029025 0.016668 -0.024245 0.041329 -0.003323 0.006750 -0.007527 0.024141 -0.014524 -0.015211 -0.002543 0.017754 1.727234 1.739108 -0.179628 0.395639 1.527733 -0.306593 1.914861 -0.000005 28 H 5.237207 8.943075 4.288931 0.121447 0.960364 0.67228207E+01 0.62583970E+02 1.550510 1.473754 -0.812028 2.503007 0.999784 3.153871 8.330964 0.543081 1.211517 -0.725675 0.033417 0.020164 0.000559 0.039033 0.003160 0.000312 0.001557 0.016335 -0.048314 -0.016255 -0.000565 0.016820 1.571959 1.808401 0.354196 0.015747 1.667579 0.021656 1.239898 -0.000004 29 C 13.019633 3.283898 12.870572 -0.099008 31.742374 0.40125369E+03 0.92549278E+04 8.752991 6.729391 0.070510 2.002677 0.999691 28.564881 81.588367 0.627463 0.423218 -1.058908 0.014240 -0.018717 -0.006114 0.024300 -0.015645 0.002878 -0.005340 0.048419 -0.028103 -0.025327 -0.008606 0.033933 10.014147 8.974511 0.581427 -0.076515 16.483719 0.221213 4.584212 0.000001 30 C 10.495346 5.882597 16.066994 -0.034468 36.360329 0.42556914E+03 0.98655933E+04 9.472946 6.809937 0.092643 2.037039 0.999319 26.939882 74.749591 0.646555 0.408646 -1.078576 0.020083 -0.026130 0.040133 0.051930 0.000548 -0.000892 0.007833 -0.005295 -0.008170 -0.008045 -0.001124 0.009169 11.654605 10.650222 -1.606419 1.425422 8.682653 -6.464284 15.630941 0.000023 31 C 10.035621 6.632521 14.856609 0.672522 23.265175 0.22380556E+03 0.45182624E+04 7.584083 5.357851 -0.071963 2.053222 0.999194 21.278560 59.277068 0.630760 0.480996 -1.012582 -0.020714 0.035226 -0.064707 0.076530 0.028657 -0.005315 0.084319 -0.102884 -0.095442 -0.087254 -0.031570 0.118824 9.248232 10.224073 -1.219519 0.910487 6.548199 -3.947384 10.972424 -0.000054 32 C 11.835782 5.589888 16.230579 -0.103540 33.423057 0.43744342E+03 0.10326264E+05 9.112869 7.060255 0.083127 2.001969 0.999661 29.277820 85.040814 0.607204 0.427317 -1.054678 -0.013425 -0.009728 0.017984 0.024460 0.017931 -0.025307 0.003517 0.014402 -0.001151 -0.031358 -0.001316 0.032674 10.392053 10.123557 -1.397244 1.038684 8.058952 -5.087026 12.993649 0.000019 33 C 9.589628 5.479733 17.020663 -0.089618 33.477361 0.42189371E+03 0.98179935E+04 8.932558 6.792920 0.132011 2.015363 0.999684 28.710276 81.396178 0.641719 0.410149 -1.071135 0.025969 -0.008273 0.008575 0.028572 -0.004638 0.001985 0.006953 0.025978 -0.058419 -0.022317 -0.001227 0.023544 10.281721 9.298046 -0.992842 0.452029 7.815288 -5.338418 13.731829 -0.000026 34 C 6.652766 1.902296 12.870572 -0.099955 31.777450 0.40185704E+03 0.92719382E+04 8.756013 6.731419 0.073624 2.002970 0.999703 28.587470 81.655338 0.627819 0.422837 -1.059190 -0.013459 0.020502 -0.005547 0.025144 -0.016401 -0.003157 0.005404 0.046021 -0.028503 -0.024689 -0.008826 0.033515 10.017821 8.977902 0.581918 0.076620 16.490152 -0.221426 4.585410 0.000005 35 C 13.548669 9.675988 16.066994 -0.036381 36.463138 0.42687064E+03 0.99047500E+04 9.495330 6.823771 0.086058 2.034487 0.999305 26.981238 74.933605 0.645320 0.409057 -1.078150 -0.020754 0.025669 0.038539 0.050743 0.000550 -0.000410 -0.007323 -0.005271 -0.009813 -0.007737 -0.001047 0.008784 11.685217 10.673540 -1.612098 -1.432184 8.705613 6.485546 15.676499 0.000025 36 C 14.008394 8.926064 14.856609 0.673071 23.243337 0.22354712E+03 0.45119293E+04 7.580960 5.355629 -0.076594 2.052242 0.999198 21.266970 59.245519 0.630710 0.481153 -1.012457 0.020836 -0.035259 -0.065241 0.077031 0.029212 0.005805 -0.085768 -0.102047 -0.096109 -0.089017 -0.030813 0.119830 9.244647 10.219144 -1.219388 -0.910528 6.546004 3.946023 10.968795 -0.000056 37 C 12.208232 9.968697 16.230579 -0.102626 33.393631 0.43692451E+03 0.10310942E+05 9.107430 7.055866 0.084289 2.002510 0.999685 29.263596 84.986480 0.607419 0.427293 -1.054694 0.012950 0.008631 0.016704 0.022830 0.017871 0.025930 -0.003595 0.014712 -0.000425 -0.031795 -0.001441 0.033236 10.386229 10.117088 -1.395539 -1.036761 8.054327 5.084279 12.987274 0.000016 38 C 14.454386 10.078851 17.020663 -0.087651 33.429227 0.42113566E+03 0.97958707E+04 8.924435 6.786834 0.130843 2.015232 0.999675 28.681260 81.293234 0.642009 0.410151 -1.071141 -0.028374 0.007192 0.007475 0.030211 -0.004275 -0.001341 -0.006167 0.025373 -0.057276 -0.021362 -0.001574 0.022936 10.272709 9.289541 -0.992165 -0.452045 7.808592 5.333505 13.719994 -0.000027 39 C 6.652762 3.283898 12.904252 -0.100593 31.823527 0.40253820E+03 0.92924387E+04 8.769100 6.741364 0.069487 2.001564 0.999693 28.611694 81.770046 0.626706 0.423370 -1.058760 -0.011437 -0.018384 0.006383 0.022573 0.016837 0.002826 0.005618 0.048767 -0.027983 -0.026203 -0.008529 0.034732 10.033330 8.988317 -0.585751 -0.076664 16.519689 -0.221922 4.591984 -0.000000 40 C 9.177033 5.882597 9.707830 -0.035072 36.437627 0.42652998E+03 0.98949478E+04 9.491022 6.821081 0.086320 2.034573 0.999325 26.971640 74.901672 0.645437 0.409061 -1.078139 -0.019334 -0.025706 -0.039240 0.050738 -0.001080 0.000021 -0.007356 -0.005493 -0.009742 -0.007767 -0.001165 0.008932 11.679429 10.667984 1.611223 1.431505 8.701869 6.482154 15.668435 0.000020 41 C 9.636753 6.632521 10.918215 0.671970 23.258063 0.22370350E+03 0.45156476E+04 7.582602 5.356515 -0.073180 2.052992 0.999225 21.273195 59.256793 0.630864 0.480976 -1.012601 0.020446 0.035425 0.064666 0.076515 -0.028988 -0.005652 -0.084939 -0.103650 -0.094098 -0.087812 -0.031773 0.119585 9.246929 10.222084 1.220190 0.911569 6.547553 3.947259 10.971150 -0.000056 42 C 7.836599 5.589888 9.544245 -0.105078 33.478120 0.43837760E+03 0.10354105E+05 9.122645 7.067714 0.085992 2.002468 0.999682 29.311458 85.169535 0.606878 0.427308 -1.054656 0.014890 -0.009123 -0.016533 0.024048 -0.017661 -0.025261 -0.004665 0.014183 -0.002156 -0.031862 -0.000227 0.032089 10.403728 10.132885 1.399322 1.040751 8.068411 5.093975 13.009888 0.000023 43 C 10.082753 5.479734 8.754161 -0.088054 33.418209 0.42095842E+03 0.97907534E+04 8.922901 6.785915 0.129082 2.014989 0.999667 28.675871 81.274799 0.641978 0.410212 -1.071097 -0.027683 -0.008626 -0.009835 0.030618 0.004538 0.002152 -0.006471 0.024152 -0.058773 -0.022021 -0.000697 0.022719 10.270514 9.288105 0.991840 0.451720 7.807111 5.331963 13.716327 -0.000022 44 C 4.276337 1.902296 12.904252 -0.102590 31.874435 0.40340125E+03 0.93171922E+04 8.777313 6.747682 0.068792 2.001001 0.999692 28.637454 81.860372 0.626549 0.423256 -1.058849 0.013804 0.021494 0.006148 0.026274 0.016226 -0.003035 -0.005738 0.046773 -0.028912 -0.025034 -0.008742 0.033777 10.042920 8.995523 -0.588615 0.076699 16.537010 0.222185 4.596227 0.000004 45 C 14.866986 9.675988 9.707830 -0.032855 36.312346 0.42488668E+03 0.98459628E+04 9.466022 6.805128 0.093470 2.037540 0.999327 26.916851 74.674753 0.646681 0.408725 -1.078509 0.020112 0.026239 -0.040076 0.051952 -0.001689 0.000029 0.006802 -0.005109 -0.007734 -0.007042 -0.001321 0.008363 11.646206 10.642121 1.606043 -1.425908 8.676784 -6.459515 15.619714 0.000022 46 C 14.407265 8.926064 10.918215 0.672933 23.267293 0.22380568E+03 0.45186753E+04 7.587464 5.359840 -0.073737 2.052602 0.999216 21.279969 59.301263 0.630235 0.481353 -1.012302 -0.020945 -0.034566 0.065927 0.077330 -0.028664 0.005017 0.085502 -0.101756 -0.094281 -0.087927 -0.031458 0.119385 9.252856 10.228193 1.220758 -0.912234 6.551530 -3.950253 10.978845 -0.000055 47 C 7.464120 9.968697 9.544245 -0.105987 33.495911 0.43871299E+03 0.10363243E+05 9.122288 7.067269 0.086514 2.002408 0.999686 29.321871 85.184241 0.607347 0.426927 -1.054969 -0.014103 0.009647 -0.017792 0.024668 -0.017816 0.025295 0.005135 0.013903 -0.001696 -0.032294 0.000335 0.031959 10.403167 10.133228 1.399350 -1.040736 8.067648 -5.093368 13.008624 0.000020 48 C 13.961266 10.078852 8.754161 -0.089660 33.498917 0.42224406E+03 0.98285978E+04 8.938643 6.797462 0.124967 2.013108 0.999657 28.718053 81.439527 0.641234 0.410356 -1.070954 0.026507 0.008562 -0.009641 0.029477 0.004210 -0.002101 0.007202 0.024114 -0.058051 -0.022264 -0.000201 0.022465 10.289145 9.301289 0.993022 -0.452240 7.821516 -5.343993 13.744629 -0.000022 49 C 4.466928 7.088492 4.312644 -0.099008 31.742364 0.40125354E+03 0.92549235E+04 8.752989 6.729389 0.070510 2.002677 0.999691 28.564875 81.588342 0.627463 0.423218 -1.058908 -0.014239 0.018717 0.006114 0.024300 -0.015645 0.002878 -0.005341 0.048419 -0.028103 -0.025327 -0.008606 0.033933 10.014144 8.974509 0.581427 -0.076515 16.483713 0.221213 4.584211 0.000004 50 C 6.991215 4.489793 1.116222 -0.034469 36.360373 0.42556972E+03 0.98656103E+04 9.472954 6.809943 0.092641 2.037038 0.999319 26.939900 74.749660 0.646555 0.408646 -1.078576 -0.020083 0.026130 -0.040133 0.051930 0.000548 -0.000892 0.007833 -0.005295 -0.008170 -0.008045 -0.001124 0.009169 11.654617 10.650231 -1.606421 1.425424 8.682661 -6.464292 15.630958 0.000024 51 C 7.450940 3.739869 2.326607 0.672522 23.265174 0.22380555E+03 0.45182623E+04 7.584084 5.357851 -0.071964 2.053222 0.999194 21.278561 59.277078 0.630760 0.480996 -1.012582 0.020714 -0.035226 0.064707 0.076530 0.028657 -0.005315 0.084319 -0.102884 -0.095442 -0.087254 -0.031571 0.118824 9.248233 10.224073 -1.219519 0.910487 6.548200 -3.947385 10.972425 -0.000056 52 C 5.650779 4.782502 0.952637 -0.103538 33.422997 0.43744246E+03 0.10326235E+05 9.112855 7.060245 0.083130 2.001970 0.999661 29.277789 85.040681 0.607205 0.427317 -1.054678 0.013425 0.009728 -0.017984 0.024460 0.017931 -0.025307 0.003517 0.014401 -0.001151 -0.031358 -0.001316 0.032674 10.392037 10.123543 -1.397241 1.038681 8.058940 -5.087017 12.993628 0.000018 53 C 7.896933 4.892657 0.162553 -0.089617 33.477317 0.42189302E+03 0.98179731E+04 8.932549 6.792913 0.132013 2.015363 0.999684 28.710256 81.396093 0.641720 0.410148 -1.071135 -0.025969 0.008273 -0.008575 0.028572 -0.004639 0.001985 0.006953 0.025979 -0.058419 -0.022317 -0.001227 0.023544 10.281710 9.298037 -0.992842 0.452030 7.815280 -5.338411 13.731812 -0.000027 54 C 10.833795 8.470094 4.312644 -0.099956 31.777474 0.40185737E+03 0.92719480E+04 8.756018 6.731422 0.073622 2.002970 0.999703 28.587483 81.655397 0.627818 0.422837 -1.059190 0.013459 -0.020502 0.005548 0.025144 -0.016401 -0.003157 0.005404 0.046021 -0.028504 -0.024689 -0.008826 0.033515 10.017828 8.977907 0.581918 0.076620 16.490166 -0.221426 4.585413 0.000002 55 C 3.937892 0.696402 1.116222 -0.036381 36.463155 0.42687088E+03 0.99047569E+04 9.495333 6.823773 0.086058 2.034487 0.999305 26.981244 74.933622 0.645320 0.409057 -1.078150 0.020754 -0.025669 -0.038538 0.050743 0.000550 -0.000410 -0.007323 -0.005271 -0.009812 -0.007737 -0.001047 0.008784 11.685221 10.673542 -1.612099 -1.432186 8.705615 6.485548 15.676504 0.000024 56 C 3.478167 1.446326 2.326607 0.673071 23.243338 0.22354713E+03 0.45119297E+04 7.580960 5.355629 -0.076594 2.052242 0.999198 21.266971 59.245522 0.630710 0.481153 -1.012457 -0.020836 0.035259 0.065241 0.077031 0.029212 0.005805 -0.085768 -0.102047 -0.096109 -0.089017 -0.030813 0.119830 9.244647 10.219144 -1.219389 -0.910528 6.546004 3.946023 10.968794 -0.000056 57 C 5.278329 0.403693 0.952637 -0.102624 33.393588 0.43692378E+03 0.10310920E+05 9.107420 7.055859 0.084291 2.002511 0.999685 29.263573 84.986381 0.607420 0.427293 -1.054694 -0.012950 -0.008631 -0.016704 0.022830 0.017871 0.025930 -0.003595 0.014712 -0.000425 -0.031794 -0.001441 0.033236 10.386218 10.117076 -1.395537 -1.036759 8.054318 5.084273 12.987260 0.000018 58 C 3.032175 0.293539 0.162553 -0.087648 33.429154 0.42113458E+03 0.97958385E+04 8.924419 6.786824 0.130847 2.015233 0.999675 28.681223 81.293081 0.642010 0.410151 -1.071142 0.028374 -0.007192 -0.007475 0.030211 -0.004275 -0.001341 -0.006167 0.025373 -0.057275 -0.021362 -0.001574 0.022936 10.272690 9.289528 -0.992164 -0.452045 7.808578 5.333493 13.719965 -0.000025 59 C 10.833799 7.088492 4.278964 -0.100593 31.823543 0.40253840E+03 0.92924449E+04 8.769104 6.741366 0.069486 2.001563 0.999693 28.611704 81.770092 0.626706 0.423370 -1.058760 0.011437 0.018384 -0.006383 0.022573 0.016837 0.002826 0.005618 0.048767 -0.027983 -0.026203 -0.008529 0.034732 10.033336 8.988321 -0.585751 -0.076664 16.519700 -0.221922 4.591986 0.000003 60 C 8.309528 4.489793 7.475386 -0.035073 36.437695 0.42653088E+03 0.98949742E+04 9.491035 6.821089 0.086318 2.034572 0.999325 26.971667 74.901775 0.645437 0.409061 -1.078139 0.019333 0.025706 0.039239 0.050738 -0.001080 0.000021 -0.007356 -0.005493 -0.009741 -0.007767 -0.001165 0.008932 11.679447 10.667998 1.611226 1.431509 8.701882 6.482166 15.668460 0.000027 61 C 7.849808 3.739869 6.265001 0.671971 23.258063 0.22370351E+03 0.45156479E+04 7.582603 5.356516 -0.073181 2.052991 0.999225 21.273198 59.256814 0.630864 0.480976 -1.012601 -0.020446 -0.035425 -0.064666 0.076515 -0.028988 -0.005652 -0.084939 -0.103650 -0.094098 -0.087812 -0.031773 0.119585 9.246930 10.222086 1.220191 0.911569 6.547554 3.947259 10.971151 -0.000055 62 C 9.649962 4.782502 7.638971 -0.105074 33.478023 0.43837600E+03 0.10354057E+05 9.122623 7.067697 0.085997 2.002470 0.999682 29.311407 85.169322 0.606879 0.427307 -1.054657 -0.014890 0.009123 0.016533 0.024048 -0.017661 -0.025261 -0.004664 0.014184 -0.002156 -0.031862 -0.000227 0.032089 10.403703 10.132862 1.399316 1.040745 8.068391 5.093961 13.009856 0.000014 63 C 7.403808 4.892656 8.429055 -0.088051 33.418101 0.42095676E+03 0.97907042E+04 8.922878 6.785898 0.129087 2.014991 0.999667 28.675818 81.274581 0.641980 0.410212 -1.071098 0.027683 0.008626 0.009835 0.030619 0.004538 0.002152 -0.006471 0.024152 -0.058772 -0.022021 -0.000697 0.022719 10.270487 9.288085 0.991838 0.451720 7.807090 5.331945 13.716285 -0.000031 64 C 13.210224 8.470094 4.278964 -0.102590 31.874440 0.40340134E+03 0.93171948E+04 8.777315 6.747684 0.068791 2.001001 0.999692 28.637456 81.860383 0.626549 0.423256 -1.058849 -0.013804 -0.021494 -0.006148 0.026275 0.016226 -0.003035 -0.005738 0.046773 -0.028912 -0.025034 -0.008742 0.033777 10.042922 8.995524 -0.588616 0.076699 16.537013 0.222185 4.596228 0.000002 65 C 2.619575 0.696402 7.475386 -0.032855 36.312373 0.42488703E+03 0.98459733E+04 9.466027 6.805131 0.093469 2.037540 0.999327 26.916861 74.674793 0.646681 0.408725 -1.078509 -0.020112 -0.026239 0.040076 0.051952 -0.001689 0.000029 0.006802 -0.005109 -0.007734 -0.007042 -0.001321 0.008362 11.646213 10.642127 1.606044 -1.425909 8.676789 -6.459520 15.619724 0.000026 66 C 3.079296 1.446326 6.265001 0.672932 23.267296 0.22380571E+03 0.45186762E+04 7.587466 5.359841 -0.073738 2.052601 0.999216 21.279973 59.301285 0.630234 0.481353 -1.012302 0.020945 0.034566 -0.065927 0.077329 -0.028664 0.005017 0.085502 -0.101756 -0.094281 -0.087927 -0.031458 0.119385 9.252858 10.228195 1.220758 -0.912234 6.551531 -3.950254 10.978847 -0.000055 67 C 10.022441 0.403693 7.638971 -0.105985 33.495854 0.43871205E+03 0.10363214E+05 9.122276 7.067260 0.086516 2.002409 0.999686 29.321841 85.184114 0.607348 0.426927 -1.054969 0.014103 -0.009648 0.017792 0.024668 -0.017816 0.025295 0.005135 0.013903 -0.001695 -0.032293 0.000335 0.031959 10.403152 10.133215 1.399347 -1.040732 8.067636 -5.093359 13.008604 0.000013 68 C 3.525295 0.293538 8.429055 -0.089658 33.498872 0.42224333E+03 0.98285766E+04 8.938633 6.797454 0.124968 2.013108 0.999657 28.718032 81.439444 0.641235 0.410356 -1.070954 -0.026507 -0.008562 0.009641 0.029477 0.004210 -0.002101 0.007201 0.024115 -0.058050 -0.022264 -0.000202 0.022465 10.289134 9.301282 0.993022 -0.452241 7.821507 -5.343986 13.744612 -0.000029 69 C 14.207841 5.467701 12.887412 0.674044 23.338792 0.22563113E+03 0.45687232E+04 7.638003 5.402096 -0.111306 2.041755 0.999252 21.339259 59.720203 0.623668 0.485017 -1.009515 -0.000854 0.077725 -0.000930 0.077735 0.000167 -0.041211 -0.000338 0.072077 0.292436 -0.084778 -0.026410 0.111188 9.306694 9.529288 -0.001064 0.927014 13.878758 -0.000101 4.512037 -0.000052 70 C 5.464545 3.980923 12.887412 -0.028009 36.098634 0.42011029E+03 0.97021797E+04 9.422593 6.761331 0.121588 2.050267 0.999450 26.653380 73.678425 0.649932 0.408068 -1.079568 0.001927 -0.049717 -0.000146 0.049755 -0.000276 0.014670 0.000538 0.017882 0.022060 -0.012694 -0.008323 0.021017 11.599333 9.946382 -0.000410 -0.123879 20.095996 -0.000052 4.755620 0.000005 71 C 9.836176 10.090884 12.887412 0.672155 23.377553 0.22604178E+03 0.45791351E+04 7.645978 5.406939 -0.115965 2.039971 0.999235 21.359678 59.791696 0.623399 0.485004 -1.009519 0.001168 -0.078435 0.000574 0.078445 -0.000165 0.041458 0.000050 0.071000 0.293738 -0.084457 -0.027194 0.111651 9.317110 9.539632 -0.000415 -0.927932 13.895699 0.000044 4.515999 -0.000053 72 C 5.464554 1.205271 12.887412 -0.025899 36.068769 0.41964894E+03 0.96895288E+04 9.420157 6.759716 0.120988 2.050184 0.999482 26.637950 73.644711 0.649662 0.408321 -1.079326 -0.001233 0.049843 -0.000467 0.049860 0.000261 -0.015749 0.000064 0.017953 0.021590 -0.012593 -0.009471 0.022063 11.596023 9.944144 -0.000104 0.123946 20.089332 0.000052 4.754594 0.000001 73 C 3.278720 4.904689 4.295804 0.674043 23.338798 0.22563119E+03 0.45687249E+04 7.638004 5.402096 -0.111305 2.041755 0.999252 21.339263 59.720215 0.623668 0.485017 -1.009516 0.000854 -0.077725 0.000930 0.077735 0.000168 -0.041211 -0.000338 0.072077 0.292436 -0.084778 -0.026410 0.111188 9.306696 9.529289 -0.001064 0.927014 13.878761 -0.000101 4.512037 -0.000054 74 C 12.022016 6.391467 4.295804 -0.028009 36.098634 0.42011027E+03 0.97021791E+04 9.422593 6.761331 0.121588 2.050267 0.999450 26.653379 73.678425 0.649932 0.408068 -1.079568 -0.001927 0.049717 0.000146 0.049755 -0.000276 0.014670 0.000538 0.017882 0.022060 -0.012694 -0.008323 0.021018 11.599334 9.946383 -0.000411 -0.123879 20.095998 -0.000052 4.755621 0.000002 75 C 7.650385 0.281506 4.295804 0.672156 23.377553 0.22604178E+03 0.45791351E+04 7.645978 5.406939 -0.115965 2.039972 0.999235 21.359678 59.791697 0.623399 0.485004 -1.009519 -0.001168 0.078435 -0.000574 0.078445 -0.000165 0.041458 0.000050 0.071000 0.293738 -0.084457 -0.027194 0.111651 9.317111 9.539632 -0.000414 -0.927932 13.895700 0.000044 4.515999 -0.000052 76 C 12.022007 9.167119 4.295804 -0.025899 36.068768 0.41964890E+03 0.96895278E+04 9.420157 6.759716 0.120987 2.050184 0.999482 26.637949 73.644712 0.649662 0.408321 -1.079326 0.001233 -0.049843 0.000468 0.049860 0.000261 -0.015749 0.000064 0.017953 0.021590 -0.012593 -0.009471 0.022064 11.596024 9.944144 -0.000103 0.123946 20.089334 0.000052 4.754594 0.000003 77 O 13.161004 6.053534 12.533094 -0.652059 44.891291 0.61574842E+03 0.15318172E+05 10.058892 7.697220 0.117975 2.068686 0.997202 28.917331 77.411082 0.682349 0.360824 -1.137160 0.050874 -0.068552 -0.003818 0.085453 -0.016422 -0.014870 -0.018011 0.088922 0.202829 -0.083958 0.011424 0.072534 11.945519 15.150241 -6.669578 1.155386 13.996306 -1.007273 6.690010 0.000023 78 O 10.888005 6.933943 14.001915 -0.668210 47.861849 0.67875455E+03 0.17319420E+05 10.500383 8.128782 -0.021024 2.014877 0.997238 29.616376 80.560337 0.657531 0.365064 -1.132696 -0.055764 -0.046551 0.066702 0.098619 0.027530 -0.013303 0.071204 -0.071861 -0.050759 -0.077865 -0.015505 0.093369 12.269117 13.215880 2.537552 -5.312113 8.745993 -4.072000 14.845479 0.000023 79 O 8.819777 6.914650 14.759008 -0.627172 42.770116 0.56776221E+03 0.13813427E+05 9.704845 7.340328 0.161227 2.094099 0.997168 28.112460 73.943853 0.707417 0.355874 -1.143355 0.045483 -0.028536 0.050013 0.073378 -0.000893 0.004786 0.065264 -0.003359 -0.170872 -0.092045 0.026924 0.065121 11.697161 17.711837 -3.655802 4.583145 7.649191 -2.431343 9.730455 0.000024 80 O 10.883013 9.505051 12.533094 -0.651845 44.866285 0.61533668E+03 0.15304637E+05 10.052487 7.692545 0.117659 2.068371 0.997174 28.915854 77.386718 0.682869 0.360627 -1.137370 -0.050900 0.069431 -0.004342 0.086200 -0.016998 0.015397 0.017694 0.088655 0.201502 -0.083788 0.011526 0.072262 11.937520 15.140131 -6.664992 -1.154599 13.986269 1.006792 6.686159 0.000024 81 O 13.156011 8.624642 14.001915 -0.668573 47.860634 0.67874318E+03 0.17318935E+05 10.500412 8.128668 -0.020301 2.014928 0.997156 29.613628 80.550543 0.657546 0.365060 -1.132708 0.056043 0.046932 0.067334 0.099384 0.027738 0.012836 -0.070928 -0.070926 -0.052137 -0.077594 -0.015364 0.092958 12.269642 13.213887 2.537324 5.312277 8.746446 4.073431 14.848594 0.000024 82 O 15.224238 8.643935 14.759008 -0.627680 42.808389 0.56835692E+03 0.13831704E+05 9.710958 7.344335 0.159395 2.093485 0.997194 28.125205 73.990836 0.707191 0.355889 -1.143327 -0.045206 0.027733 0.049666 0.072659 -0.000243 -0.004915 -0.064506 -0.002497 -0.170378 -0.091387 0.027196 0.064192 11.705437 17.722989 -3.659847 -4.588610 7.654739 2.434617 9.738582 0.000025 83 O 6.511374 6.053534 13.241730 -0.651966 44.895859 0.61586931E+03 0.15321627E+05 10.058272 7.697052 0.122690 2.070093 0.997160 28.922566 77.421205 0.682493 0.360738 -1.137251 -0.050738 -0.069612 0.004715 0.086269 0.016973 -0.015098 0.018335 0.089336 0.202860 -0.084453 0.011772 0.072682 11.944405 15.147959 6.667883 1.155151 13.995590 1.007157 6.689667 0.000023 84 O 8.784367 6.933943 11.772909 -0.667703 47.827997 0.67816283E+03 0.17300198E+05 10.495360 8.125009 -0.021416 2.014750 0.997187 29.602641 80.508056 0.657724 0.365044 -1.132735 0.055493 -0.047088 -0.066990 0.098916 -0.028083 -0.013353 -0.070317 -0.070687 -0.050009 -0.077480 -0.014801 0.092281 12.263566 13.207543 -2.535966 -5.309290 8.742455 4.071093 14.840701 0.000023 85 O 10.852595 6.914650 11.015816 -0.626708 42.768149 0.56769831E+03 0.13811384E+05 9.704525 7.339683 0.162861 2.094775 0.997211 28.111098 73.937206 0.707487 0.355851 -1.143381 -0.045525 -0.028216 -0.049311 0.072803 0.000175 0.004365 -0.064770 -0.002409 -0.170874 -0.091689 0.027307 0.064383 11.697456 17.711755 3.657304 4.585181 7.649759 2.432143 9.730855 0.000025 86 O 8.789342 9.505051 13.241730 -0.650441 44.816547 0.61449808E+03 0.15278914E+05 10.047269 7.688908 0.120416 2.069893 0.997192 28.891189 77.314094 0.682801 0.360778 -1.137225 0.051951 0.069660 0.003434 0.086967 0.017259 0.014229 -0.018572 0.089146 0.202459 -0.084430 0.012189 0.072241 11.931054 15.132053 6.660603 -1.154315 13.978041 -1.006330 6.683068 0.000022 87 O 15.259650 8.624642 11.772909 -0.668130 47.848251 0.67855537E+03 0.17313024E+05 10.498303 8.127524 -0.020465 2.015114 0.997216 29.610509 80.540669 0.657591 0.365059 -1.132704 -0.056378 0.045660 -0.066481 0.098402 -0.027623 0.013355 0.071370 -0.069913 -0.049918 -0.078047 -0.014792 0.092839 12.266221 13.212270 -2.536445 5.310105 8.744085 -4.071001 14.842308 0.000023 88 O 13.191423 8.643935 11.015816 -0.628167 42.831061 0.56871964E+03 0.13842701E+05 9.713400 7.346019 0.163723 2.094431 0.997241 28.135926 74.024198 0.707207 0.355826 -1.143381 0.044313 0.027837 -0.050784 0.072922 -0.000176 -0.005563 0.065154 -0.003230 -0.171266 -0.092070 0.026923 0.065147 11.708210 17.727654 3.660153 -4.589253 7.656248 -2.434927 9.740727 0.000025 89 O 4.325557 4.318856 4.650122 -0.652058 44.891286 0.61574832E+03 0.15318168E+05 10.058891 7.697219 0.117976 2.068686 0.997202 28.917329 77.411074 0.682349 0.360824 -1.137160 -0.050874 0.068553 0.003818 0.085453 -0.016421 -0.014870 -0.018011 0.088922 0.202830 -0.083958 0.011423 0.072534 11.945518 15.150241 -6.669578 1.155386 13.996305 -1.007273 6.690010 0.000024 90 O 6.598556 3.438447 3.181301 -0.668210 47.861852 0.67875460E+03 0.17319421E+05 10.500384 8.128782 -0.021024 2.014877 0.997238 29.616376 80.560339 0.657531 0.365064 -1.132696 0.055763 0.046551 -0.066702 0.098619 0.027530 -0.013303 0.071204 -0.071861 -0.050758 -0.077865 -0.015505 0.093369 12.269118 13.215881 2.537553 -5.312114 8.745994 -4.072000 14.845480 0.000024 91 O 8.666784 3.457740 2.424208 -0.627172 42.770128 0.56776238E+03 0.13813433E+05 9.704847 7.340329 0.161226 2.094098 0.997168 28.112463 73.943867 0.707417 0.355874 -1.143355 -0.045483 0.028536 -0.050013 0.073378 -0.000893 0.004786 0.065264 -0.003359 -0.170871 -0.092045 0.026924 0.065121 11.697164 17.711841 -3.655803 4.583147 7.649193 -2.431343 9.730457 0.000025 92 O 6.603548 0.867339 4.650122 -0.651846 44.866298 0.61533690E+03 0.15304644E+05 10.052489 7.692547 0.117660 2.068371 0.997174 28.915858 77.386733 0.682869 0.360627 -1.137370 0.050901 -0.069431 0.004342 0.086200 -0.016998 0.015397 0.017694 0.088655 0.201502 -0.083788 0.011526 0.072262 11.937523 15.140134 -6.664993 -1.154600 13.986273 1.006792 6.686161 0.000024 93 O 4.330550 1.747748 3.181301 -0.668573 47.860646 0.67874341E+03 0.17318942E+05 10.500413 8.128669 -0.020300 2.014928 0.997156 29.613633 80.550558 0.657546 0.365060 -1.132708 -0.056043 -0.046932 -0.067334 0.099384 0.027738 0.012836 -0.070927 -0.070926 -0.052136 -0.077593 -0.015364 0.092958 12.269643 13.213888 2.537324 5.312277 8.746446 4.073432 14.848595 0.000024 94 O 2.262323 1.728455 2.424208 -0.627680 42.808383 0.56835684E+03 0.13831701E+05 9.710957 7.344334 0.159396 2.093486 0.997194 28.125206 73.990833 0.707191 0.355889 -1.143327 0.045206 -0.027733 -0.049665 0.072659 -0.000243 -0.004915 -0.064506 -0.002497 -0.170378 -0.091387 0.027195 0.064192 11.705434 17.722986 -3.659846 -4.588608 7.654738 2.434616 9.738579 0.000025 95 O 10.975187 4.318856 3.941486 -0.651966 44.895872 0.61586949E+03 0.15321633E+05 10.058274 7.697053 0.122689 2.070092 0.997160 28.922569 77.421219 0.682493 0.360738 -1.137251 0.050738 0.069612 -0.004715 0.086270 0.016973 -0.015098 0.018335 0.089336 0.202860 -0.084453 0.011772 0.072681 11.944408 15.147962 6.667885 1.155151 13.995595 1.007157 6.689668 0.000024 96 O 8.702194 3.438447 5.410307 -0.667703 47.828013 0.67816309E+03 0.17300207E+05 10.495363 8.125011 -0.021416 2.014749 0.997187 29.602645 80.508076 0.657724 0.365044 -1.132735 -0.055493 0.047088 0.066990 0.098916 -0.028083 -0.013353 -0.070317 -0.070687 -0.050009 -0.077480 -0.014801 0.092281 12.263570 13.207548 -2.535967 -5.309292 8.742457 4.071095 14.840705 0.000024 97 O 6.633966 3.457740 6.167400 -0.626709 42.768181 0.56769878E+03 0.13811398E+05 9.704531 7.339687 0.162860 2.094774 0.997211 28.111107 73.937243 0.707486 0.355851 -1.143381 0.045525 0.028216 0.049311 0.072802 0.000174 0.004365 -0.064770 -0.002409 -0.170875 -0.091689 0.027307 0.064383 11.697464 17.711767 3.657307 4.585184 7.649764 2.432145 9.730860 0.000024 98 O 8.697219 0.867339 3.941486 -0.650441 44.816545 0.61449805E+03 0.15278913E+05 10.047268 7.688908 0.120417 2.069893 0.997192 28.891189 77.314092 0.682801 0.360778 -1.137225 -0.051951 -0.069660 -0.003434 0.086967 0.017259 0.014229 -0.018572 0.089146 0.202459 -0.084430 0.012189 0.072241 11.931054 15.132052 6.660604 -1.154314 13.978041 -1.006330 6.683068 0.000023 99 O 2.226911 1.747748 5.410307 -0.668130 47.848258 0.67855547E+03 0.17313028E+05 10.498305 8.127525 -0.020466 2.015113 0.997216 29.610509 80.540678 0.657591 0.365059 -1.132704 0.056378 -0.045660 0.066481 0.098402 -0.027623 0.013355 0.071370 -0.069913 -0.049918 -0.078047 -0.014792 0.092839 12.266224 13.212275 -2.536447 5.310107 8.744087 -4.071002 14.842311 0.000023 100 O 4.295138 1.728455 6.167400 -0.628167 42.831093 0.56872013E+03 0.13842717E+05 9.713405 7.346022 0.163722 2.094431 0.997241 28.135936 74.024237 0.707206 0.355826 -1.143381 -0.044313 -0.027837 0.050784 0.072922 -0.000176 -0.005563 0.065154 -0.003230 -0.171266 -0.092070 0.026923 0.065147 11.708217 17.727665 3.660155 -4.589256 7.656252 -2.434928 9.740733 0.000025 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000000 The total net atomic charge of the unit cell is 0.000003 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= 18488 The rms potential error without charges in kcal/mol is= 1.85169 The rms potential error with partial charges in kcal/mol is= 0.61725 The RRMSE value at monopole order= 0.33335 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.62992 The RRMSE value at monopole order with cloud penetration is= 0.34019 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.46374 The RRMSE value at dipole order= 0.25044 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.47403 The RRMSE value at dipole order with cloud penetration= 0.25600 ****************************************************** 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.