137 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.569000 0.000000 0.000000 }, { 0.103796 15.446651 0.000000 }, { 4.034166 4.813917 20.237782 }] Zn 13.522287 10.157692 11.589368 0.856303 Zn 2.184675 10.102876 8.648414 0.856303 Zn 5.836398 7.723325 0.000000 0.671243 H 5.402179 7.487120 8.858077 0.108110 H 6.791124 5.616334 8.714389 0.111667 H 5.541576 4.453049 12.363261 0.108029 H 4.284051 6.355167 12.573734 0.114465 H 5.689203 17.814932 10.806976 0.119804 H 8.790525 5.523199 11.790532 0.109871 H 10.213458 7.370015 11.826960 0.111281 H 11.257248 6.621311 8.004043 0.109170 H 9.933283 4.697420 8.020233 0.108842 H 11.014700 10.223174 13.061465 0.097216 H 10.160428 10.697044 15.073100 0.134001 H 13.814896 11.932139 16.200344 0.136046 H 2.925595 11.440299 14.061211 0.093026 H 11.485672 8.931032 16.967356 0.144286 H 10.615444 7.683165 18.851494 0.111080 H 3.442880 4.248145 2.780671 0.137973 H 3.920070 6.185885 4.478621 0.144790 H 10.304783 12.773448 11.379705 0.108110 H 8.915838 14.644234 11.523393 0.111667 H 10.165386 15.807519 7.874521 0.108029 H 11.422911 13.905401 7.664048 0.114465 H 10.017759 2.445636 9.430806 0.119804 H 6.916437 14.737369 8.447250 0.109871 H 5.493504 12.890553 8.410822 0.111281 H 4.449714 13.639257 12.233739 0.109170 H 5.773679 15.563148 12.217549 0.108842 H 4.692262 10.037394 7.176317 0.097216 H 5.546534 9.563524 5.164682 0.134001 H 1.892066 8.328429 4.037438 0.136046 H 12.781367 8.820269 6.176571 0.093026 H 4.221290 11.329536 3.270426 0.144286 H 5.091518 12.577403 1.386288 0.111080 H 12.264082 16.012423 17.457111 0.137973 H 11.786892 14.074683 15.759161 0.144790 C 3.734901 8.260257 10.738167 0.608601 C 4.688625 7.099753 10.703763 -0.023250 C 5.442983 6.873224 9.582590 -0.100378 C 6.265488 5.757938 9.491520 -0.154435 C 6.316647 4.850927 10.535789 0.087987 C 5.536900 5.086725 11.656962 -0.153084 C 4.767722 6.192340 11.772318 -0.104243 C 7.112387 3.611629 10.377935 0.024721 C 6.593490 17.834138 10.517575 -0.200333 C 8.477164 3.635152 9.983298 0.024751 C 9.248768 4.898148 9.922585 0.089621 C 9.321237 5.720157 11.027567 -0.148909 C 10.153720 6.833559 11.045781 -0.100499 C 10.892912 7.157893 9.928656 -0.028868 C 10.784251 6.379156 8.791293 -0.104766 C 9.980718 5.243727 8.797364 -0.162093 C 11.845060 8.314043 9.977227 0.612632 C 11.602454 10.542578 13.735383 0.116662 C 11.085382 10.841284 14.913222 -0.197085 C 11.872216 11.353180 15.902849 0.149904 C 13.203643 11.566654 15.572973 -0.207550 C 13.602189 11.228231 14.306088 0.125538 C 11.319500 11.708430 17.272947 -0.093487 C 10.938234 10.721365 18.052102 0.208955 C 11.112488 9.312439 17.752582 -0.187136 C 10.646004 8.680479 18.790781 -0.115343 C 9.526725 9.644871 19.474818 0.122016 C 4.759105 4.519279 0.335947 -0.043076 C 3.903960 3.204790 0.303567 -0.105445 C 6.666658 7.712396 20.071832 0.179333 C 6.193340 6.407493 20.144688 0.084095 C 2.958469 0.593438 0.449279 0.121713 C 4.230341 0.900231 0.920819 0.079303 C 4.703256 2.204652 0.845939 0.156133 C 4.996566 5.365013 1.625094 0.170460 C 3.991604 5.020821 2.697696 -0.181384 C 4.061884 6.140637 3.541612 -0.201739 C 11.275755 13.045699 17.608894 0.198953 C 11.972061 12.000311 9.499615 0.608601 C 11.018337 13.160815 9.534019 -0.023251 C 10.263979 13.387344 10.655192 -0.100378 C 9.441474 14.502630 10.746262 -0.154435 C 9.390315 15.409641 9.701993 0.087987 C 10.170062 15.173843 8.580820 -0.153084 C 10.939240 14.068228 8.465464 -0.104243 C 8.594575 16.648939 9.859847 0.024721 C 9.113472 2.426430 9.720207 -0.200332 C 7.229798 16.625416 10.254484 0.024752 C 6.458194 15.362420 10.315197 0.089621 C 6.385725 14.540411 9.210215 -0.148909 C 5.553242 13.427009 9.192001 -0.100499 C 4.814050 13.102675 10.309126 -0.028868 C 4.922711 13.881412 11.446489 -0.104766 C 5.726244 15.016841 11.440418 -0.162093 C 3.861902 11.946525 10.260555 0.612632 C 4.104508 9.717990 6.502399 0.116662 C 4.621580 9.419284 5.324560 -0.197085 C 3.834746 8.907388 4.334933 0.149904 C 2.503319 8.693914 4.664809 -0.207550 C 2.104773 9.032337 5.931694 0.125538 C 4.387462 8.552138 2.964835 -0.093487 C 4.768728 9.539203 2.185680 0.208955 C 4.594474 10.948129 2.485200 -0.187136 C 5.060958 11.580089 1.447001 -0.115343 C 6.180237 10.615697 0.762964 0.122016 C 10.947857 15.741289 19.901835 -0.043076 C 11.803002 17.055778 19.934215 -0.105445 C 9.040304 12.548172 0.165950 0.179333 C 9.513622 13.853075 0.093094 0.084095 C 12.748493 19.667130 19.788503 0.121713 C 11.476621 19.360337 19.316963 0.079303 C 11.003706 18.055916 19.391843 0.156133 C 10.710396 14.895555 18.612688 0.170460 C 11.715358 15.239747 17.540086 -0.181384 C 11.645078 14.119931 16.696170 -0.201739 C 4.431207 7.214869 2.628888 0.198953 N 12.880585 10.658818 13.431816 -0.179029 N 10.304220 10.834870 19.282559 -0.364374 N 5.007181 6.683760 1.493548 -0.348377 N 2.826377 9.601750 6.805966 -0.179029 N 5.402742 9.425698 0.955223 -0.364374 N 10.699781 13.576808 18.744234 -0.348377 O 3.300787 8.652468 11.835055 -0.549792 O 3.427889 8.761746 9.619018 -0.601229 O 12.284913 8.728681 8.876089 -0.571049 O 12.136172 8.759097 11.094959 -0.558929 O 12.406175 11.608100 8.402727 -0.549792 O 12.279073 11.498822 10.618764 -0.601229 O 3.422049 11.531887 11.361693 -0.571049 O 3.570790 11.501471 9.142823 -0.558929 F 5.881557 8.692833 19.537555 -0.112108 F 4.905601 6.096648 19.669100 -0.116817 F 2.588162 14.731034 0.524159 -0.103349 F 5.137265 15.341047 1.465215 -0.117776 F 5.982472 2.511926 1.319503 -0.117027 F 9.825405 11.567735 0.700227 -0.112108 F 10.801361 14.163920 0.568682 -0.116817 F 13.118800 5.529534 19.713623 -0.103349 F 10.569697 4.919521 18.772567 -0.117776 F 9.724490 17.748642 18.918279 -0.117027 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 Zn 13.522287 10.157692 11.589368 0.856303 110.448657 0.20022123E+04 0.64819186E+05 18.871539 14.675491 0.246195 1.936361 0.996574 46.998193 129.531856 0.469036 0.403373 -1.141184 -0.001447 -0.003068 -0.007250 0.008004 0.010902 0.031045 -0.018468 0.017403 -0.250036 -0.093495 0.034365 0.059129 25.406546 24.612527 -2.454489 -4.231654 26.684482 4.206532 24.922630 -0.000003 2 Zn 2.184675 10.102876 8.648414 0.856303 110.448658 0.20022123E+04 0.64819187E+05 18.871540 14.675491 0.246195 1.936361 0.996574 46.998193 129.531857 0.469036 0.403373 -1.141184 0.001447 0.003068 0.007250 0.008004 0.010902 0.031045 -0.018468 0.017403 -0.250036 -0.093495 0.034365 0.059129 25.406546 24.612527 -2.454489 -4.231653 26.684482 4.206532 24.922630 -0.000003 3 Zn 5.836398 7.723325 0.000000 0.671243 111.224278 0.18683101E+04 0.59520173E+05 18.590804 13.938738 0.582828 2.007608 0.997438 49.968715 137.169868 0.493017 0.389968 -1.149444 -0.000000 -0.000000 -0.000000 0.000000 -0.011515 0.149728 -0.027602 0.355417 -0.304856 -0.170380 -0.116964 0.287344 23.130698 13.404640 1.853575 -8.721755 28.590602 2.157232 27.396852 -0.000010 4 H 5.402179 7.487120 8.858077 0.108110 1.173187 0.85622576E+01 0.84434503E+02 1.747254 1.640008 -1.040137 2.372826 0.997783 3.448899 9.289543 0.527278 1.177971 -0.732875 -0.000275 0.024864 -0.028802 0.038051 -0.002890 -0.009771 -0.006770 -0.009449 0.024577 -0.015241 0.000685 0.014556 1.811194 1.522948 -0.249241 0.090581 1.969358 -0.512058 1.941277 -0.000002 5 H 6.791124 5.616334 8.714389 0.111667 1.280144 0.99125387E+01 0.10141914E+03 1.866978 1.780825 -1.087067 2.356362 0.996978 3.493632 9.592531 0.498979 1.199745 -0.729352 0.019856 -0.002137 -0.031351 0.037171 -0.008016 -0.010233 -0.005090 -0.013671 0.029467 -0.019845 0.005613 0.014232 1.897026 2.012657 -0.243656 -0.391570 1.651680 0.067283 2.026739 0.000000 6 H 5.541576 4.453049 12.363261 0.108029 1.283948 0.96055941E+01 0.96606556E+02 1.806752 1.703362 -0.987303 2.399416 0.998094 3.354930 8.859817 0.537654 1.132716 -0.746821 -0.002828 -0.021922 0.027099 0.034970 -0.008416 -0.011379 -0.007176 -0.009196 0.026307 -0.020215 0.005196 0.015020 1.844872 1.500939 -0.139637 -0.021096 2.091275 -0.438776 1.942402 0.000007 7 H 4.284051 6.355167 12.573734 0.114465 1.305923 0.97009915E+01 0.97944773E+02 1.837709 1.719393 -1.029943 2.384964 0.997647 3.366883 8.949579 0.530854 1.142787 -0.744125 -0.018366 0.005151 0.035759 0.040528 -0.005889 -0.009942 -0.007470 -0.002484 0.040432 -0.017711 -0.000728 0.018439 1.886018 1.838533 -0.270804 -0.461476 1.668459 0.169743 2.151063 0.000003 8 H 5.689203 17.814932 10.806976 0.119804 1.331538 0.10457605E+02 0.10871857E+03 1.937783 1.844553 -1.237325 2.293195 0.995375 3.569075 9.962158 0.482896 1.220060 -0.724419 -0.034915 -0.000483 0.009043 0.036070 0.000204 -0.004697 0.000586 0.011415 -0.033285 -0.012074 -0.000129 0.012203 1.979260 2.380149 0.019067 -0.278647 2.044033 0.006522 1.513599 0.000004 9 H 8.790525 5.523199 11.790532 0.109871 1.312406 0.10159693E+02 0.10440293E+03 1.887735 1.794707 -1.053794 2.369689 0.997279 3.488358 9.543071 0.501344 1.188880 -0.732321 -0.020853 -0.003249 0.031180 0.037651 0.008395 -0.009721 0.005628 -0.010922 0.032326 -0.019559 0.004619 0.014940 1.922456 2.038154 0.279779 -0.397239 1.696364 -0.120026 2.032850 0.000002 10 H 10.213458 7.370015 11.826960 0.111281 1.207367 0.88215384E+01 0.87189702E+02 1.750027 1.641976 -1.043749 2.373726 0.997924 3.374592 8.947070 0.540710 1.146095 -0.741751 0.001189 0.020322 0.033165 0.038915 0.003935 -0.009364 0.006735 -0.006708 0.039508 -0.016174 -0.001590 0.017764 1.807919 1.523699 0.233360 0.086428 1.910286 0.492764 1.989773 -0.000001 11 H 11.257248 6.621311 8.004043 0.109170 1.257592 0.92013681E+01 0.91956422E+02 1.801733 1.679180 -1.067027 2.360253 0.997614 3.433433 9.169584 0.533338 1.149142 -0.740864 0.018611 0.008204 -0.033731 0.039389 0.005861 -0.007857 0.004994 -0.000669 0.046486 -0.016267 -0.002004 0.018270 1.870215 1.845034 0.338060 -0.465449 1.684488 -0.242830 2.081122 -0.000000 12 H 9.933283 4.697420 8.020233 0.108842 1.293150 0.98001122E+01 0.99060321E+02 1.814618 1.720779 -0.994548 2.394606 0.998041 3.375183 8.936412 0.534795 1.133053 -0.746749 -0.000081 -0.019331 -0.030831 0.036390 0.010795 -0.008251 0.006080 -0.007646 0.033809 -0.020402 0.005813 0.014589 1.838511 1.528853 0.158105 0.013474 1.961342 0.386631 2.025338 0.000004 13 H 11.014700 10.223174 13.061465 0.097216 1.305417 0.91579407E+01 0.91435328E+02 1.862060 1.683827 -0.978635 2.409900 0.997816 3.385618 9.044395 0.528398 1.160990 -0.738796 -0.033197 -0.013280 -0.034456 0.049655 0.006109 0.006216 0.006222 0.035192 0.007421 -0.021037 0.000672 0.020366 1.991840 1.809749 0.220032 0.462778 1.652372 0.430996 2.513400 -0.000002 14 H 10.160428 10.697044 15.073100 0.134001 1.090297 0.79267871E+01 0.75768823E+02 1.605060 1.537590 -0.849016 2.485184 0.999388 3.060778 7.807347 0.572925 1.118447 -0.751321 -0.034985 -0.005634 0.004879 0.035770 0.006328 -0.000998 0.006563 0.027705 0.007422 -0.018554 0.004545 0.014010 1.622274 2.010695 0.108940 -0.178396 1.303070 -0.001045 1.553055 -0.000004 15 H 13.814896 11.932139 16.200344 0.136046 1.200052 0.88496700E+01 0.87245011E+02 1.736487 1.645314 -0.951243 2.439104 0.998495 3.178140 8.324011 0.541615 1.147102 -0.744074 0.026233 0.012265 0.025244 0.038416 0.008796 0.003577 0.005184 0.029236 0.021688 -0.021261 0.005073 0.016189 1.768926 1.823228 0.180068 0.300970 1.514528 0.287358 1.969021 -0.000005 16 H 2.925595 11.440299 14.061211 0.093026 1.328636 0.93840451E+01 0.93911612E+02 1.861713 1.689279 -0.857819 2.462713 0.998960 3.340307 8.824571 0.536702 1.140365 -0.744913 0.043487 0.012651 -0.013899 0.047375 0.008699 0.000284 0.009529 0.023039 -0.005896 -0.018414 0.002289 0.016124 1.975554 2.600328 0.232213 -0.501681 1.470265 -0.049102 1.856068 -0.000003 17 H 11.485672 8.931032 16.967356 0.144286 1.194250 0.85023108E+01 0.83594409E+02 1.780368 1.649571 -0.935492 2.448675 0.998908 3.209274 8.597029 0.519074 1.200153 -0.730354 0.007547 -0.024627 -0.030439 0.039875 -0.009041 -0.008858 0.009093 -0.024311 0.016487 -0.019380 -0.001782 0.021162 1.856823 1.566123 -0.145572 -0.445224 1.662689 0.217265 2.341657 -0.000000 18 H 10.615444 7.683165 18.851494 0.111080 1.495468 0.11020679E+02 0.11732075E+03 2.150006 1.927651 -1.472281 2.163400 0.991529 4.032915 11.792158 0.455051 1.264386 -0.710418 0.003373 -0.040275 -0.003656 0.040581 0.001685 -0.012045 0.001691 -0.008048 -0.013999 -0.015574 0.006608 0.008967 2.313706 1.681441 -0.002992 -0.119965 3.467067 -0.379001 1.792610 0.000000 19 H 3.442880 4.248145 2.780671 0.137973 1.270696 0.93019628E+01 0.93697883E+02 1.868337 1.737143 -0.973518 2.425981 0.998488 3.316115 9.042667 0.499831 1.216544 -0.726616 -0.037583 -0.026078 0.003360 0.045867 0.016809 -0.011366 0.001717 0.004071 -0.007869 -0.020381 -0.000413 0.020794 1.925512 1.737355 0.499765 -0.081454 2.413106 0.043302 1.626076 0.000003 20 H 3.920070 6.185885 4.478621 0.144790 1.161318 0.81584763E+01 0.79311017E+02 1.736791 1.607148 -0.944163 2.444338 0.998961 3.182617 8.449890 0.530698 1.187228 -0.733065 0.005106 -0.008292 0.043932 0.044998 0.010139 -0.000704 -0.004957 -0.016312 0.056498 -0.022485 0.002230 0.020254 1.819618 1.380170 -0.037890 -0.208363 1.533034 0.130297 2.545651 0.000000 21 H 10.304783 12.773448 11.379705 0.108110 1.173187 0.85622563E+01 0.84434482E+02 1.747253 1.640007 -1.040136 2.372826 0.997783 3.448899 9.289541 0.527278 1.177971 -0.732875 0.000275 -0.024864 0.028802 0.038051 -0.002890 -0.009771 -0.006770 -0.009449 0.024577 -0.015241 0.000685 0.014556 1.811194 1.522948 -0.249240 0.090581 1.969357 -0.512058 1.941277 -0.000002 22 H 8.915838 14.644234 11.523393 0.111667 1.280144 0.99125345E+01 0.10141909E+03 1.866978 1.780825 -1.087066 2.356362 0.996978 3.493631 9.592528 0.498979 1.199745 -0.729352 -0.019856 0.002137 0.031351 0.037171 -0.008016 -0.010233 -0.005090 -0.013671 0.029467 -0.019845 0.005613 0.014232 1.897025 2.012657 -0.243656 -0.391570 1.651680 0.067283 2.026739 0.000000 23 H 10.165386 15.807519 7.874521 0.108029 1.283950 0.96056105E+01 0.96606766E+02 1.806754 1.703364 -0.987304 2.399415 0.998094 3.354932 8.859826 0.537653 1.132716 -0.746821 0.002828 0.021922 -0.027099 0.034970 -0.008416 -0.011379 -0.007176 -0.009196 0.026307 -0.020215 0.005195 0.015020 1.844874 1.500940 -0.139637 -0.021096 2.091278 -0.438777 1.942404 0.000007 24 H 11.422911 13.905401 7.664048 0.114465 1.305924 0.97009956E+01 0.97944833E+02 1.837710 1.719394 -1.029943 2.384964 0.997647 3.366883 8.949582 0.530854 1.142788 -0.744125 0.018366 -0.005151 -0.035759 0.040528 -0.005889 -0.009942 -0.007470 -0.002484 0.040432 -0.017711 -0.000728 0.018439 1.886020 1.838534 -0.270804 -0.461476 1.668460 0.169744 2.151064 0.000003 25 H 10.017759 2.445636 9.430806 0.119804 1.331539 0.10457611E+02 0.10871864E+03 1.937784 1.844554 -1.237325 2.293195 0.995375 3.569075 9.962160 0.482895 1.220061 -0.724418 0.034915 0.000483 -0.009043 0.036070 0.000204 -0.004697 0.000586 0.011415 -0.033285 -0.012074 -0.000129 0.012203 1.979261 2.380151 0.019067 -0.278647 2.044034 0.006522 1.513599 0.000004 26 H 6.916437 14.737369 8.447250 0.109871 1.312406 0.10159697E+02 0.10440300E+03 1.887735 1.794708 -1.053794 2.369689 0.997279 3.488359 9.543075 0.501344 1.188880 -0.732321 0.020853 0.003249 -0.031180 0.037651 0.008395 -0.009721 0.005628 -0.010922 0.032326 -0.019559 0.004619 0.014940 1.922456 2.038155 0.279779 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0.11732081E+03 2.150006 1.927651 -1.472281 2.163400 0.991529 4.032916 11.792159 0.455051 1.264385 -0.710418 -0.003373 0.040275 0.003656 0.040581 0.001685 -0.012045 0.001691 -0.008048 -0.013999 -0.015574 0.006608 0.008967 2.313706 1.681441 -0.002992 -0.119965 3.467066 -0.379001 1.792610 0.000000 36 H 12.264082 16.012423 17.457111 0.137973 1.270697 0.93019665E+01 0.93697940E+02 1.868339 1.737144 -0.973518 2.425981 0.998488 3.316115 9.042671 0.499830 1.216545 -0.726615 0.037583 0.026078 -0.003360 0.045867 0.016809 -0.011366 0.001717 0.004071 -0.007869 -0.020381 -0.000413 0.020794 1.925514 1.737356 0.499765 -0.081454 2.413108 0.043302 1.626077 0.000003 37 H 11.786892 14.074683 15.759161 0.144790 1.161318 0.81584786E+01 0.79311049E+02 1.736792 1.607149 -0.944164 2.444338 0.998961 3.182617 8.449892 0.530698 1.187229 -0.733065 -0.005106 0.008292 -0.043932 0.044998 0.010139 -0.000704 -0.004957 -0.016312 0.056498 -0.022485 0.002230 0.020255 1.819619 1.380171 -0.037890 -0.208363 1.533035 0.130297 2.545652 0.000000 38 C 3.734901 8.260257 10.738167 0.608601 24.751779 0.24847111E+03 0.51443926E+04 7.969888 5.630785 -0.070281 2.038959 0.999499 22.241502 62.560711 0.618236 0.478512 -1.014812 -0.043049 0.048698 -0.004329 0.065142 0.097139 -0.000040 0.000531 0.026055 -0.126820 -0.076877 -0.042269 0.119146 10.600783 10.594942 -7.023045 -0.441455 12.766728 0.024873 8.440679 -0.000001 39 C 4.688625 7.099753 10.703763 -0.023250 39.942895 0.43580547E+03 0.10172157E+05 10.195929 6.918405 -0.029170 1.995807 0.999290 27.172679 75.873860 0.637140 0.411861 -1.075507 0.026201 -0.040789 -0.000231 0.048479 0.002564 0.007041 0.003877 -0.006014 0.009599 -0.008761 -0.001128 0.009889 14.275439 14.744151 -10.534761 -1.178922 18.838015 -1.269916 9.244151 -0.000001 40 C 5.442983 6.873224 9.582590 -0.100378 35.101202 0.42557219E+03 0.99697882E+04 9.399370 6.911186 0.007751 1.969729 0.999586 29.398109 84.860118 0.621198 0.420885 -1.059469 0.010699 -0.024925 0.012298 0.029783 0.011848 0.003719 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10.517575 -0.200333 45.926946 0.47559213E+03 0.11495228E+05 11.314855 7.329288 -0.055201 1.933537 0.999378 31.476963 93.342159 0.598278 0.423565 -1.054129 0.009479 0.000027 -0.016116 0.018697 -0.001854 0.000563 -0.002172 0.057574 0.029572 -0.033881 0.009935 0.023947 16.613579 11.447150 0.002376 -1.380732 32.330117 0.672457 6.063471 0.000006 47 C 8.477164 3.635152 9.983298 0.024751 48.087351 0.44812680E+03 0.10568205E+05 11.601452 7.078449 -0.161022 1.947649 0.999177 27.538867 78.143265 0.619440 0.419282 -1.067140 0.021800 -0.004535 0.001207 0.022300 0.015805 0.001384 -0.006745 -0.020164 0.031499 -0.024575 0.006939 0.017635 17.924308 16.596170 4.302570 -1.647044 30.940499 0.711292 6.236255 0.000001 48 C 9.248768 4.898148 9.922585 0.089621 39.078514 0.41995370E+03 0.97732477E+04 10.249470 6.931359 -0.299400 1.914748 0.998935 26.824438 76.348213 0.613482 0.429009 -1.057900 0.001496 -0.004857 0.001640 0.005341 0.001255 0.004756 -0.002518 -0.004690 -0.108523 -0.036727 0.015948 0.020779 14.622686 13.145991 9.682140 -1.617093 21.910359 0.479560 8.811707 0.000001 49 C 9.321237 5.720157 11.027567 -0.148909 35.766462 0.44144726E+03 0.10453339E+05 9.540042 7.047038 0.057709 1.984017 0.999618 30.079652 87.747193 0.613146 0.421857 -1.057183 0.015130 0.025656 -0.009486 0.031259 -0.007113 -0.024828 -0.009135 0.008242 0.057393 -0.028799 -0.006093 0.034892 12.124597 12.054183 7.594300 -0.397024 15.882539 2.070667 8.437070 0.000004 50 C 10.153720 6.833559 11.045781 -0.100499 35.427231 0.42418359E+03 0.99243875E+04 9.447084 6.897215 0.014027 1.972298 0.999673 29.332576 84.483833 0.622488 0.420557 -1.060183 -0.005130 -0.021596 -0.015674 0.027173 -0.011069 0.000424 0.019117 0.006100 0.049797 -0.026027 -0.000990 0.027017 11.946834 12.323156 7.818624 -1.296510 14.768136 0.805399 8.749210 -0.000000 51 C 10.892912 7.157893 9.928656 -0.028868 39.808540 0.43309533E+03 0.10098535E+05 10.168525 6.896159 -0.044799 1.989862 0.999307 27.233305 76.136784 0.637924 0.411777 -1.074988 -0.026876 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7.858537 5.566450 -0.070390 2.039317 0.999483 22.133290 62.121720 0.622635 0.477578 -1.015184 0.043838 0.049905 0.001960 0.066454 -0.096627 0.000987 -0.004787 0.021433 -0.134938 -0.075012 -0.044791 0.119803 10.282000 10.186474 6.458454 -0.174601 12.049936 0.578497 8.609589 -0.000001 55 C 11.602454 10.542578 13.735383 0.116662 27.068820 0.29188135E+03 0.62099898E+04 7.865193 5.692507 0.250483 2.109601 0.999842 24.714634 67.534986 0.691496 0.416325 -1.064529 0.054046 0.018143 0.004269 0.057169 -0.000723 0.023986 -0.017818 -0.030236 -0.086338 -0.045635 0.009359 0.036276 9.991252 8.980433 0.224201 -2.354564 5.201516 2.922959 15.791806 -0.000002 56 C 11.085382 10.841284 14.913222 -0.197085 33.772358 0.39396110E+03 0.90084349E+04 8.978266 6.539942 0.333107 2.086839 0.999800 28.593933 80.245420 0.657937 0.407123 -1.073579 0.001218 -0.000777 -0.002089 0.002540 0.001759 -0.000363 -0.017034 0.012283 -0.067129 -0.030536 0.012565 0.017971 11.590035 8.915421 0.248443 -2.545628 6.029817 3.697735 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55.542037 0.55402149E+03 0.13781149E+05 12.710718 7.925198 -0.215863 1.909687 0.998638 29.706876 86.655653 0.579192 0.425133 -1.063139 0.042501 0.062441 -0.020677 0.078312 0.010717 0.012400 -0.022992 -0.065368 -0.185892 -0.069008 0.000247 0.068761 17.927973 13.068043 7.109782 -5.309002 22.995166 1.971183 17.720711 -0.000003 104 C 11.803002 17.055778 19.934215 -0.105445 49.041671 0.55089871E+03 0.13758246E+05 11.790314 7.954822 -0.507411 1.813502 0.997529 30.692428 91.306390 0.569370 0.430745 -1.053950 -0.015949 -0.076330 0.012999 0.079055 0.006841 -0.028251 0.009580 -0.056900 0.054006 -0.050747 0.017777 0.032970 15.768416 17.182735 7.842515 2.265576 22.617255 -0.441198 7.505258 0.000000 105 C 9.040304 12.548172 0.165950 0.179333 35.109210 0.41549027E+03 0.96413422E+04 9.381254 6.947514 0.011043 2.000572 0.999727 26.816959 76.158501 0.605899 0.435641 -1.054094 0.049804 -0.098159 0.046422 0.119459 -0.031940 0.009505 -0.010966 0.011886 0.005514 -0.033579 -0.003775 0.037354 11.096274 13.363894 3.247343 2.701154 13.900869 -0.557660 6.024060 0.000001 106 C 9.513622 13.853075 0.093094 0.084095 37.192330 0.44784008E+03 0.10557594E+05 9.645761 7.128420 -0.008285 1.980991 0.999692 27.772153 78.738243 0.610617 0.425495 -1.063441 0.126655 0.041347 0.048287 0.141714 0.015705 0.011373 0.014211 0.081206 0.005045 -0.047382 0.000349 0.047033 11.562776 14.152641 2.786867 2.915750 14.321084 -0.826773 6.214603 0.000005 107 C 12.748493 19.667130 19.788503 0.121713 34.837068 0.44328900E+03 0.10439642E+05 9.285481 7.142664 -0.075381 1.962225 0.999650 27.597327 78.595167 0.602619 0.431583 -1.058048 0.047762 0.123831 -0.005721 0.132846 0.025343 -0.016409 0.001512 -0.056866 -0.012108 -0.042637 0.002056 0.040580 10.699216 11.916377 1.421376 2.284431 14.314824 -1.327746 5.866447 0.000004 108 C 11.476621 19.360337 19.316963 0.079303 38.253683 0.46218964E+03 0.11006074E+05 9.899931 7.283266 -0.079728 1.955242 0.999559 28.236201 81.032152 0.597627 0.430391 -1.058096 -0.068883 0.108277 -0.052031 0.138478 -0.042848 0.013340 -0.026454 -0.020935 0.011657 -0.046877 -0.011006 0.057884 12.063708 11.595044 0.788304 2.095495 18.331394 -1.926900 6.264686 0.000003 109 C 11.003706 18.055916 19.391843 0.156133 36.908433 0.45394813E+03 0.10810252E+05 9.884215 7.339221 -0.251849 1.911575 0.998502 27.895231 81.250770 0.578031 0.444964 -1.044573 -0.117460 -0.054491 -0.035647 0.134301 0.013843 0.013161 0.004943 0.060977 0.003875 -0.034258 -0.003844 0.038102 12.246854 10.186038 2.189231 1.410310 20.310186 -1.891114 6.244337 0.000001 110 C 10.710396 14.895555 18.612688 0.170460 37.512776 0.42842953E+03 0.10036040E+05 10.013501 7.034783 -0.078629 1.969680 0.999374 27.319183 78.409155 0.603629 0.433165 -1.053712 -0.026377 -0.069502 -0.000249 0.074339 0.022492 -0.021110 0.025021 0.055418 0.055116 -0.057509 0.017892 0.039618 13.199171 6.674088 -0.072471 -2.996614 17.603728 6.356179 15.319695 -0.000001 111 C 11.715358 15.239747 17.540086 -0.181384 38.768980 0.51230008E+03 0.12544863E+05 9.921604 7.533697 0.048536 1.963463 0.999830 31.445289 92.169037 0.602062 0.415454 -1.065141 0.026347 -0.014043 -0.001573 0.029897 0.018949 0.004083 -0.020768 0.000437 0.038156 -0.032656 0.004990 0.027667 11.594914 7.231171 2.750219 -2.132979 15.789161 3.092930 11.764410 0.000003 112 C 11.645078 14.119931 16.696170 -0.201739 38.060965 0.48768000E+03 0.11771738E+05 9.725464 7.298953 0.132352 1.994345 0.999856 30.898784 89.320401 0.619417 0.409654 -1.071080 -0.018780 0.025555 -0.003843 0.031945 0.028867 -0.002662 -0.011699 0.029859 0.036986 -0.040106 0.009672 0.030434 11.543702 5.624138 0.592658 -2.312874 13.101428 2.620799 15.905539 -0.000001 113 C 4.431207 7.214869 2.628888 0.198953 40.321202 0.37833807E+03 0.85933212E+04 10.390557 6.582568 -0.056530 1.989669 0.999465 26.053178 73.684892 0.627889 0.429479 -1.055727 0.011305 -0.028489 -0.057124 0.064828 0.003949 0.017882 0.003900 -0.026366 0.049193 -0.028653 0.003825 0.024828 14.179690 6.258690 -0.730542 -3.056527 23.032781 5.520669 13.247599 -0.000002 114 N 12.880585 10.658818 13.431816 -0.179029 34.045059 0.41637950E+03 0.95056744E+04 8.818484 6.597721 0.054666 2.082021 0.997588 25.700491 68.519468 0.684357 0.392040 -1.100638 -0.050020 0.034408 0.117352 0.132126 0.013616 0.033558 -0.028679 0.005007 -0.178543 -0.079753 0.034751 0.045002 11.255460 10.761493 0.486193 -2.422956 6.324267 3.579656 16.680618 -0.000001 115 N 10.304220 10.834870 19.282559 -0.364374 53.708038 0.62832250E+03 0.15927947E+05 11.892719 8.091811 -0.193961 1.932511 0.998338 30.427906 86.006883 0.618285 0.390787 -1.099466 0.037673 -0.102874 -0.035246 0.115085 0.030007 -0.043303 -0.028067 0.004231 0.044205 -0.042173 -0.027870 0.070042 15.881217 11.320374 3.062169 -7.923349 17.441075 -0.933644 18.882203 -0.000005 116 N 5.007181 6.683760 1.493548 -0.348377 48.656242 0.56999532E+03 0.14141141E+05 11.153500 7.719228 -0.148349 1.951024 0.998674 29.967341 84.565290 0.629775 0.392020 -1.095534 -0.046573 -0.050462 0.071104 0.098849 -0.037559 -0.005973 0.025843 -0.008671 -0.025030 -0.040086 -0.011262 0.051348 14.606956 7.740022 0.255077 -4.733920 19.468971 3.950615 16.611877 -0.000005 117 N 2.826377 9.601750 6.805966 -0.179029 34.045060 0.41637950E+03 0.95056747E+04 8.818485 6.597722 0.054666 2.082021 0.997588 25.700491 68.519470 0.684357 0.392040 -1.100638 0.050020 -0.034408 -0.117352 0.132126 0.013616 0.033558 -0.028679 0.005007 -0.178543 -0.079753 0.034751 0.045002 11.255460 10.761494 0.486193 -2.422956 6.324267 3.579657 16.680620 -0.000001 118 N 5.402742 9.425698 0.955223 -0.364374 53.708042 0.62832261E+03 0.15927951E+05 11.892719 8.091812 -0.193961 1.932511 0.998338 30.427907 86.006884 0.618285 0.390787 -1.099466 -0.037673 0.102874 0.035246 0.115085 0.030007 -0.043303 -0.028067 0.004231 0.044205 -0.042173 -0.027870 0.070042 15.881217 11.320375 3.062171 -7.923349 17.441076 -0.933647 18.882201 -0.000005 119 N 10.699781 13.576808 18.744234 -0.348377 48.656242 0.56999534E+03 0.14141142E+05 11.153500 7.719228 -0.148349 1.951024 0.998674 29.967340 84.565288 0.629775 0.392020 -1.095534 0.046573 0.050462 -0.071104 0.098849 -0.037558 -0.005973 0.025843 -0.008671 -0.025030 -0.040086 -0.011262 0.051348 14.606957 7.740022 0.255078 -4.733919 19.468975 3.950614 16.611873 -0.000005 120 O 3.300787 8.652468 11.835055 -0.549792 32.317813 0.47604733E+03 0.11125334E+05 8.080355 6.720792 0.369565 2.167036 0.998394 27.372114 71.447704 0.736582 0.355813 -1.139049 -0.005015 0.004168 -0.034115 0.034733 0.028284 -0.040845 0.049061 0.002876 -0.071404 -0.083992 0.038654 0.045338 9.673745 9.419417 -4.438448 -2.691170 10.186895 2.810443 9.414924 -0.000003 121 O 3.427889 8.761746 9.619018 -0.601229 41.942438 0.62656141E+03 0.15669877E+05 9.680565 7.785704 0.166542 2.082487 0.997232 28.893241 77.790010 0.675057 0.362797 -1.134544 0.006814 -0.005824 0.029087 0.030437 0.059061 0.044264 -0.046998 0.015719 -0.013800 -0.100640 0.038586 0.062053 11.773353 10.560564 -5.040303 3.161525 12.605381 -4.526914 12.154114 -0.000002 122 O 12.284913 8.728681 8.876089 -0.571049 37.038224 0.54056963E+03 0.13036217E+05 8.899003 7.207057 0.205984 2.110914 0.997296 27.936061 73.982664 0.704873 0.360326 -1.135893 0.000469 0.004199 0.035121 0.035374 -0.033986 -0.044279 -0.051957 0.002813 -0.036780 -0.088722 0.039232 0.049490 10.750504 10.940589 4.739482 -3.848912 10.564281 -3.158945 10.746642 -0.000003 123 O 12.136172 8.759097 11.094959 -0.558929 37.627837 0.54020613E+03 0.13028263E+05 9.010791 7.220331 0.135267 2.092372 0.997022 27.742009 73.526380 0.701767 0.361898 -1.134396 0.006478 0.001648 -0.033148 0.033815 -0.047047 0.045213 0.043720 0.006926 -0.033997 -0.091041 0.037710 0.053331 10.975010 9.551780 4.338184 2.808745 11.991500 4.765981 11.381751 -0.000002 124 O 12.406175 11.608100 8.402727 -0.549792 32.317811 0.47604729E+03 0.11125333E+05 8.080355 6.720792 0.369565 2.167036 0.998394 27.372114 71.447702 0.736582 0.355813 -1.139049 0.005015 -0.004168 0.034115 0.034733 0.028284 -0.040845 0.049061 0.002876 -0.071404 -0.083992 0.038654 0.045338 9.673744 9.419416 -4.438447 -2.691170 10.186894 2.810442 9.414923 -0.000003 125 O 12.279073 11.498822 10.618764 -0.601229 41.942438 0.62656141E+03 0.15669877E+05 9.680565 7.785704 0.166542 2.082487 0.997232 28.893241 77.790010 0.675057 0.362797 -1.134544 -0.006814 0.005824 -0.029087 0.030437 0.059061 0.044264 -0.046998 0.015719 -0.013800 -0.100640 0.038586 0.062053 11.773353 10.560564 -5.040303 3.161525 12.605381 -4.526914 12.154114 -0.000002 126 O 3.422049 11.531887 11.361693 -0.571049 37.038226 0.54056967E+03 0.13036218E+05 8.899004 7.207058 0.205984 2.110914 0.997296 27.936061 73.982666 0.704872 0.360326 -1.135893 -0.000469 -0.004199 -0.035121 0.035374 -0.033986 -0.044279 -0.051957 0.002813 -0.036780 -0.088722 0.039232 0.049490 10.750505 10.940590 4.739482 -3.848913 10.564282 -3.158946 10.746643 -0.000003 127 O 3.570790 11.501471 9.142823 -0.558929 37.627838 0.54020613E+03 0.13028263E+05 9.010791 7.220331 0.135267 2.092372 0.997022 27.742008 73.526379 0.701767 0.361898 -1.134396 -0.006478 -0.001648 0.033148 0.033815 -0.047047 0.045213 0.043720 0.006926 -0.033997 -0.091041 0.037710 0.053331 10.975011 9.551781 4.338184 2.808745 11.991501 4.765981 11.381751 -0.000002 128 F 5.881557 8.692833 19.537555 -0.112108 12.214169 0.15595669E+03 0.27229757E+04 4.033112 3.724320 0.912875 2.541431 0.999126 18.240673 39.497433 1.051829 0.333519 -1.172274 0.058583 -0.070050 0.039228 0.099387 -0.086634 0.043063 -0.054892 -0.042250 -0.094291 -0.073457 -0.060807 0.134264 4.131155 4.468872 -1.136046 0.869048 4.467684 -0.777566 3.456908 -0.000005 129 F 4.905601 6.096648 19.669100 -0.116817 14.656718 0.18004799E+03 0.32580051E+04 4.692058 4.045331 0.688029 2.453763 0.998688 18.655850 41.102541 0.993096 0.340840 -1.166122 0.087610 0.019280 0.034312 0.096045 0.046212 0.068661 0.020735 0.187389 -0.126550 -0.084555 -0.067408 0.151963 5.284620 8.096242 1.539895 1.402712 4.026294 0.351438 3.731323 0.000005 130 F 2.588162 14.731034 0.524159 -0.103349 13.101843 0.16259293E+03 0.28640648E+04 4.292664 3.810405 0.975509 2.567451 0.999210 18.166907 39.309616 1.038372 0.334867 -1.172937 0.027699 0.089299 -0.006500 0.093722 0.071272 -0.009806 -0.011470 -0.171303 -0.219290 -0.079765 -0.069109 0.148874 4.691860 4.110101 1.240964 -0.003616 6.910585 -0.294544 3.054895 0.000003 131 F 5.137265 15.341047 1.465215 -0.117776 13.924914 0.17416281E+03 0.31223240E+04 4.506172 3.962156 0.956819 2.557080 0.999149 18.421730 40.267070 1.010752 0.338017 -1.169714 -0.059217 0.073852 -0.041192 0.103235 -0.097494 0.043572 -0.057566 -0.041010 -0.110981 -0.081455 -0.065047 0.146502 5.005102 4.393229 -1.857938 0.603446 6.883988 -1.153365 3.738088 0.000003 132 F 5.982472 2.511926 1.319503 -0.117027 13.197936 0.17947631E+03 0.32498735E+04 4.303975 4.056412 0.737362 2.479200 0.998698 18.590569 41.170719 0.983872 0.343802 -1.161886 -0.077855 -0.009305 -0.035189 0.085943 0.054991 0.060116 0.015516 0.180685 -0.142302 -0.082147 -0.066940 0.149086 4.398614 5.289861 0.350966 0.757609 4.244329 0.057281 3.661651 0.000004 133 F 9.825405 11.567735 0.700227 -0.112108 12.214170 0.15595671E+03 0.27229761E+04 4.033113 3.724320 0.912875 2.541431 0.999126 18.240673 39.497434 1.051829 0.333519 -1.172274 -0.058583 0.070050 -0.039228 0.099387 -0.086634 0.043063 -0.054892 -0.042250 -0.094291 -0.073457 -0.060807 0.134264 4.131155 4.468873 -1.136046 0.869048 4.467684 -0.777566 3.456908 -0.000005 134 F 10.801361 14.163920 0.568682 -0.116817 14.656721 0.18004802E+03 0.32580058E+04 4.692059 4.045332 0.688029 2.453762 0.998688 18.655850 41.102543 0.993096 0.340841 -1.166122 -0.087610 -0.019280 -0.034312 0.096045 0.046212 0.068661 0.020735 0.187389 -0.126550 -0.084555 -0.067408 0.151963 5.284621 8.096244 1.539896 1.402712 4.026294 0.351438 3.731323 0.000005 135 F 13.118800 5.529534 19.713623 -0.103349 13.101843 0.16259293E+03 0.28640648E+04 4.292664 3.810405 0.975509 2.567451 0.999210 18.166907 39.309616 1.038372 0.334867 -1.172937 -0.027699 -0.089299 0.006500 0.093722 0.071272 -0.009806 -0.011470 -0.171303 -0.219290 -0.079765 -0.069109 0.148874 4.691860 4.110101 1.240964 -0.003616 6.910585 -0.294544 3.054895 0.000003 136 F 10.569697 4.919521 18.772567 -0.117776 13.924914 0.17416281E+03 0.31223240E+04 4.506172 3.962156 0.956819 2.557080 0.999149 18.421730 40.267070 1.010752 0.338017 -1.169714 0.059217 -0.073852 0.041192 0.103235 -0.097494 0.043572 -0.057566 -0.041010 -0.110981 -0.081455 -0.065047 0.146502 5.005102 4.393229 -1.857938 0.603446 6.883988 -1.153365 3.738088 0.000003 137 F 9.724490 17.748642 18.918279 -0.117027 13.197936 0.17947630E+03 0.32498733E+04 4.303975 4.056413 0.737363 2.479200 0.998698 18.590568 41.170717 0.983872 0.343802 -1.161886 0.077855 0.009305 0.035189 0.085943 0.054991 0.060116 0.015517 0.180685 -0.142302 -0.082147 -0.066940 0.149086 4.398614 5.289861 0.350966 0.757609 4.244329 0.057281 3.661651 0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000002 The total net atomic charge of the unit cell is 0.000002 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= 401931 The rms potential error without charges in kcal/mol is= 5.37309 The rms potential error with partial charges in kcal/mol is= 0.68030 The RRMSE value at monopole order= 0.12661 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.68289 The RRMSE value at monopole order with cloud penetration is= 0.12709 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.44067 The RRMSE value at dipole order= 0.08201 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.43014 The RRMSE value at dipole order with cloud penetration= 0.08005 ****************************************************** 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.