384 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 19.570000 0.000000 0.000000 }, { -2.845463 19.362031 0.000000 }, { -8.362103 -9.680824 29.206555 }] Cu -6.956034 4.940785 26.823884 0.349060 Cu -4.914915 2.715907 28.792406 0.345935 Cu 1.890384 15.418380 1.098166 0.409304 Cu 8.658029 8.357732 16.985948 0.348202 Cu 6.159995 10.053639 15.017426 0.346039 Cu 9.375874 8.952704 13.505111 0.409586 Cu 15.318468 4.740422 2.382671 0.349060 Cu 13.277349 6.965300 0.414149 0.345935 Cu 6.472050 -5.737173 28.108389 0.409307 Cu -0.295595 1.323475 12.220607 0.348204 Cu 2.202439 -0.372432 14.189129 0.346038 Cu -1.013440 0.728503 15.701444 0.409587 Cu 5.533607 4.740582 26.823884 0.348202 Cu 3.492509 6.965486 28.792406 0.346041 Cu 13.411434 13.624681 1.098166 0.409588 Cu 9.489432 1.323506 16.985948 0.349059 Cu 11.987444 -0.372427 15.017426 0.345932 Cu 8.771548 0.728488 13.505111 0.409304 Cu 2.828827 4.940625 2.382671 0.348204 Cu 4.869925 2.715721 0.414149 0.346041 Cu -5.049000 -3.943474 28.108389 0.409590 Cu -1.126998 8.357701 12.220607 0.349062 Cu -3.625010 10.053634 14.189129 0.345933 Cu -0.409114 8.952719 15.701444 0.409304 Mo -4.774536 5.334812 28.308161 0.511137 Mo 8.730664 10.573320 15.501671 0.511359 Mo 13.136970 4.346395 0.898394 0.511133 Mo -0.368230 -0.892113 13.704884 0.511359 Mo 3.352125 4.346574 28.308161 0.511351 Mo 9.416780 -0.892101 15.501671 0.511145 Mo 5.010309 5.334633 0.898394 0.511348 Mo -1.054346 10.573308 13.704884 0.511142 H 6.514375 8.565767 0.619179 0.093667 H 4.587607 9.638422 0.455622 0.084653 H -0.021857 2.040945 28.435502 0.103522 H -2.070492 3.103919 28.318676 0.072876 H -7.717716 -1.295136 28.090865 0.121780 H -6.285995 0.321590 27.559305 0.090251 H -0.590124 14.016174 -0.005841 0.085724 H -1.240268 8.745848 2.879766 0.129243 H -8.989742 -2.826669 28.651630 0.136573 H -8.503765 2.575319 25.742658 0.083266 H 1.620631 11.663699 1.787441 0.092545 H -6.443510 4.602512 23.931851 0.084744 H -9.212658 6.453533 25.678403 0.074982 H 0.174358 10.052783 2.465033 0.126639 H 9.560478 7.135064 23.715723 0.108036 H -7.217389 5.260808 21.934123 0.117079 H 1.923764 12.531198 13.984099 0.094313 H 3.265172 10.780872 14.147655 0.084642 H 7.626225 -4.565466 15.374331 0.104504 H 6.130312 12.924257 15.491157 0.072554 H 2.599110 6.697430 15.718968 0.123285 H 3.990490 8.349014 16.250527 0.090256 H 8.349246 6.294692 14.609119 0.083954 H 3.229425 4.885117 11.723511 0.129644 H 1.268798 5.216231 15.158202 0.136160 H 6.542751 6.482526 18.067175 0.083640 H 5.700308 8.139882 12.815836 0.092075 H 8.248862 8.815663 19.877981 0.084334 H 10.482826 6.345056 18.131429 0.074730 H 4.316790 6.474743 12.138244 0.125129 H 11.272999 5.655781 20.094110 0.107173 H 9.012707 8.145750 21.875710 0.117671 H 1.848059 1.115440 28.587376 0.093667 H 3.774827 0.042785 28.750933 0.084653 H 8.384291 7.640262 0.771053 0.103522 H 10.432926 6.577288 0.887879 0.072876 H 16.080150 10.976343 1.115690 0.121780 H 14.648429 9.359617 1.647250 0.090251 H 17.314661 5.345857 0.005841 0.085724 H 9.602702 0.935359 26.326789 0.129242 H 17.352176 12.507876 0.554925 0.136573 H 16.866199 7.105888 3.463897 0.083265 H 6.741803 -1.982492 27.419114 0.092545 H 14.805944 5.078695 5.274704 0.084744 H 17.575092 3.227674 3.528152 0.074982 H 8.188076 -0.371576 26.741522 0.126639 H -1.198044 2.546143 5.490832 0.108036 H 15.579823 4.420399 7.272432 0.117079 H 6.438670 -2.849991 15.222456 0.094313 H 5.097262 -1.099665 15.058900 0.084642 H 0.736209 14.246673 13.832224 0.104504 H 2.232122 -3.243050 13.715398 0.072554 H 5.763324 2.983777 13.487587 0.123285 H 4.371944 1.332193 12.956028 0.090256 H 0.013188 3.386515 14.597436 0.083954 H 5.133009 4.796090 17.483044 0.129644 H 7.093636 4.464976 14.048353 0.136160 H 1.819683 3.198681 11.139380 0.083640 H 2.662126 1.541325 16.390719 0.092075 H 0.113572 0.865544 9.328574 0.084335 H -2.120392 3.336151 11.075126 0.074730 H 4.045644 3.206464 17.068311 0.125129 H -2.910565 4.025426 9.112445 0.107173 H -0.650273 1.535457 7.330845 0.117671 H 11.632901 1.115257 0.619179 0.094313 H 13.559667 0.042599 0.455622 0.084642 H -1.400553 7.640444 28.435502 0.104504 H 0.648082 6.577468 28.318676 0.072553 H 9.140766 -8.385511 28.090865 0.123285 H 4.863575 9.359786 27.559305 0.090256 H 15.891929 15.026872 -0.005841 0.083954 H -0.182431 0.935205 2.879766 0.129645 H 10.412798 -6.853971 28.651630 0.136160 H 7.081325 7.106034 25.742658 0.083641 H 13.681195 17.379371 1.787441 0.092075 H 5.021050 5.078818 23.931851 0.084335 H 7.790218 3.227819 25.678403 0.074731 H 17.972939 -0.371735 2.465033 0.125129 H 8.587059 2.546263 23.715723 0.107174 H 5.794906 4.420495 21.934123 0.117671 H -3.346337 -2.849999 13.984099 0.093667 H 14.882256 -1.099671 14.147655 0.084653 H 13.366680 -5.115348 15.374331 0.103522 H 12.017132 -3.243039 15.491157 0.072877 H -4.021664 2.983792 15.718968 0.121780 H -5.413038 1.332214 16.250527 0.090251 H 9.798188 3.386515 14.609119 0.085724 H -4.652024 4.796052 11.723511 0.129242 H -2.691358 4.464984 15.158202 0.136573 H 11.604722 3.198726 18.067175 0.083265 H 12.447106 1.541302 12.815836 0.092545 H 9.898631 0.865613 19.877981 0.084744 H 7.664648 3.336197 18.131429 0.074981 H 13.830616 3.206432 12.138244 0.126639 H 6.874497 4.025498 20.094110 0.108036 H 9.134810 1.535552 21.875710 0.117079 H -3.270467 8.565950 28.587376 0.094313 H -5.197233 9.638608 28.750933 0.084642 H 9.762987 2.040763 0.771053 0.104504 H 7.714352 3.103739 0.887879 0.072553 H -0.778332 18.066718 1.115690 0.123285 H 3.498859 0.321421 1.647250 0.090256 H 0.832608 4.335159 0.005841 0.083954 H 8.544865 8.746002 26.326789 0.129644 H -2.050364 16.535178 0.554925 0.136160 H 1.281109 2.575173 3.463897 0.083641 H -5.318761 -7.698164 27.419114 0.092075 H 3.341384 4.602389 5.274704 0.084335 H 0.572216 6.453388 3.528152 0.074731 H -9.610505 10.052942 26.741522 0.125129 H -0.224625 7.134944 5.490832 0.107174 H 2.567528 5.260712 7.272432 0.117671 H 11.708771 12.531206 15.222456 0.093667 H -6.519822 10.780878 15.058900 0.084653 H -2.158783 -4.565476 13.832224 0.103522 H -3.654698 12.924246 13.715398 0.072876 H 12.384098 6.697415 13.487587 0.121780 H 13.775472 8.348993 12.956028 0.090251 H -1.435754 6.294692 14.597436 0.085724 H -6.555542 4.885155 17.483044 0.129242 H 11.053792 5.216223 14.048353 0.136573 H -3.242288 6.482481 11.139380 0.083265 H -4.084672 8.139905 16.390719 0.092545 H -1.536197 8.815594 9.328574 0.084744 H 0.697786 6.345010 11.075126 0.074981 H -5.468182 6.474775 17.068311 0.126639 H 1.487937 5.655709 9.112445 0.108036 H -0.772376 8.145655 7.330845 0.117079 C 6.510472 9.431247 0.274542 -0.172052 C -0.681138 0.321601 29.107253 0.118128 C 5.358653 10.077938 0.175239 0.088663 C -0.789488 1.578194 28.680837 -0.180759 C -2.040260 2.219076 28.599059 0.106098 C -0.785338 7.953930 1.109849 0.104183 C 0.192720 8.995604 0.730164 0.100395 C -7.537134 -0.632950 28.721726 -0.170861 C 10.844542 6.374129 22.600032 0.115822 C -6.674080 0.339022 28.406295 0.083992 C -9.170277 3.675101 28.581535 0.097617 C -1.410677 8.041067 2.301477 -0.195607 C -1.071229 6.929673 0.257018 -0.167762 C -8.899748 2.619857 26.583806 0.048160 C 1.424462 10.974407 1.197469 0.083293 C -7.178563 5.169819 23.920169 0.089473 C -8.745736 6.219248 24.907350 0.091808 C 0.538993 10.021798 1.612202 -0.194612 C 10.337877 6.625842 23.709881 -0.190331 C -7.644777 5.558988 22.705176 -0.195322 C 2.780618 12.653181 14.328736 -0.173067 C 3.175541 13.894290 14.702580 0.119464 C 3.587912 11.607632 14.428038 0.089999 C 4.434539 13.969805 15.128995 -0.183725 C 5.250474 12.825509 15.210774 0.109112 C 2.379796 5.220092 13.493428 0.105040 C 3.268196 6.339220 13.873114 0.097306 C 3.227995 6.972366 15.088106 -0.173165 C 10.333461 6.815574 21.209800 0.113650 C 4.064154 7.967577 15.403537 0.086394 C 7.727724 5.982967 15.228298 0.100139 C 2.556917 4.614053 12.301801 -0.197633 C 1.408001 4.788324 14.346260 -0.168137 C 6.644382 6.097217 17.226026 0.050722 C 5.046870 7.845583 13.405809 0.083831 C 8.917017 8.170907 19.889664 0.090396 C 10.183148 6.772962 18.902482 0.091743 C 4.233126 6.831010 12.991076 -0.190820 C 10.656156 6.350878 20.099951 -0.188290 C 9.369851 7.766249 21.104657 -0.196322 C 1.851962 0.249960 28.932013 -0.172052 C 9.043572 9.359606 0.099302 0.118129 C 3.003781 -0.396731 29.031316 0.088663 C 9.151922 8.103013 0.525718 -0.180759 C 10.402694 7.462131 0.607496 0.106098 C 9.147772 1.727277 28.096706 0.104182 C 8.169714 0.685603 28.476391 0.100395 C 15.899568 10.314157 0.484829 -0.170861 C -2.482108 3.307078 6.606523 0.115822 C 15.036514 9.342185 0.800260 0.083992 C 17.532711 6.006106 0.625020 0.097619 C 9.773111 1.640140 26.905078 -0.195596 C -10.136337 2.751534 28.949537 -0.167759 C 17.262182 7.061350 2.622749 0.048170 C 6.937972 -1.293200 28.009086 0.083293 C 15.540997 4.511388 5.286386 0.089473 C 17.108170 3.461959 4.299205 0.091808 C 7.823441 -0.340591 27.594353 -0.194612 C -1.975443 3.055365 5.496674 -0.190331 C 16.007211 4.122219 6.501379 -0.195322 C 5.581816 -2.971974 14.877819 -0.173067 C 5.186893 -4.213083 14.503975 0.119465 C 4.774522 -1.926425 14.778517 0.090000 C 3.927895 -4.288598 14.077560 -0.183725 C 3.111960 -3.144302 13.995781 0.109112 C 5.982638 4.461115 15.713127 0.105040 C 5.094238 3.341987 15.333441 0.097306 C 5.134439 2.708841 14.118449 -0.173165 C -1.971027 2.865633 7.996755 0.113650 C 4.298280 1.713630 13.803018 0.086394 C 0.634710 3.698240 13.978257 0.100140 C 5.805517 5.067154 16.904754 -0.197629 C 6.954433 4.892883 14.860295 -0.168136 C 1.718052 3.583990 11.980529 0.050726 C 3.315564 1.835624 15.800746 0.083832 C -0.554583 1.510300 9.316891 0.090395 C -1.820714 2.908245 10.304073 0.091742 C 4.129308 2.850197 16.215479 -0.190820 C -2.293722 3.330329 9.106604 -0.188290 C -1.007417 1.914958 8.101898 -0.196322 C 11.636800 0.249772 0.274542 -0.173068 C -0.741264 9.359797 29.107253 0.119465 C 9.943155 18.965111 0.175239 0.089999 C -0.632919 8.103198 28.680837 -0.183725 C 0.617853 7.462314 28.599059 0.109112 C -0.637381 1.727100 1.109849 0.105040 C 17.954557 0.685421 0.730164 0.097306 C 8.960191 -9.047689 28.721726 -0.173166 C 7.302983 3.307183 22.600032 0.113650 C 5.251670 9.342366 28.406295 0.086394 C 7.747869 6.006289 28.581535 0.100138 C -0.012029 1.639979 2.301477 -0.197634 C -0.351500 2.751346 0.257018 -0.168137 C 7.477317 7.061507 26.583806 0.050722 C 13.877357 18.068655 1.197469 0.083831 C 5.756103 4.511510 23.920169 0.090396 C 7.323286 3.462094 24.907350 0.091743 C 17.608293 -0.340761 1.612202 -0.190820 C 7.809660 3.055484 23.709881 -0.188290 C 6.222303 4.122325 22.705176 -0.196322 C -4.203187 -2.971978 14.328736 -0.172051 C 14.971894 -4.213082 14.702580 0.118128 C 14.559520 -1.926427 14.428038 0.088663 C 13.712901 -4.288591 15.128995 -0.180759 C 12.896967 -3.144294 15.210774 0.106098 C -3.802374 4.461100 13.493428 0.104183 C -4.690770 3.341978 13.873114 0.100395 C -4.650556 2.708847 15.088106 -0.170861 C 7.814048 2.865720 21.209800 0.115822 C 14.083289 1.713641 15.403537 0.083992 C 10.419717 3.698248 15.228298 0.097617 C -3.979509 5.067124 12.301801 -0.195606 C -2.830570 4.892879 14.346260 -0.167762 C 11.503081 3.584025 17.226026 0.048160 C 13.100550 1.835608 13.405809 0.083293 C 9.230477 1.510369 19.889664 0.089473 C 7.964335 2.908301 18.902482 0.091808 C 13.914289 2.850176 12.991076 -0.194611 C 7.491340 3.330401 20.099951 -0.190331 C 8.777656 1.915043 21.104657 -0.195322 C -3.274366 9.431435 28.932013 -0.173068 C 9.103698 0.321410 0.099302 0.119465 C -1.580721 -9.283904 29.031316 0.089999 C 8.995353 1.578009 0.525718 -0.183725 C 7.744581 2.218893 0.607496 0.109112 C -10.570185 7.954107 28.096706 0.105040 C -9.592123 8.995786 28.476391 0.097306 C -0.597757 18.728896 0.484829 -0.173166 C 1.059451 6.374024 6.606523 0.113650 C 3.110764 0.338841 0.800260 0.086394 C 0.614565 3.674918 0.625020 0.100139 C 8.374463 8.041228 26.905078 -0.197630 C 8.713934 6.929861 28.949537 -0.168136 C 0.885117 2.619700 2.622749 0.050725 C -5.514923 -8.387448 28.009086 0.083831 C 2.606331 5.169697 5.286386 0.090396 C 1.039148 6.219113 4.299205 0.091743 C -9.245859 10.021968 27.594353 -0.190820 C 0.552774 6.625723 5.496674 -0.188290 C 2.140131 5.558882 6.501379 -0.196322 C 12.565621 12.653185 14.877819 -0.172051 C -6.609460 13.894289 14.503975 0.118129 C -6.197086 11.607634 14.778517 0.088663 C -5.350467 13.969798 14.077560 -0.180759 C -4.534533 12.825501 13.995781 0.106098 C 12.164808 5.220107 15.713127 0.104182 C 13.053204 6.339229 15.333441 0.100395 C 13.012990 6.972360 14.118449 -0.170861 C 0.548386 6.815487 7.996755 0.115822 C -5.720855 7.967566 13.803018 0.083992 C -2.057283 5.982959 13.978257 0.097620 C 12.341943 4.614083 16.904754 -0.195596 C 11.193004 4.788328 14.860295 -0.167759 C -3.140647 6.097182 11.980529 0.048171 C -4.738116 7.845599 15.800746 0.083293 C -0.868043 8.170838 9.316891 0.089472 C 0.398099 6.772906 10.304073 0.091808 C -5.551855 6.831031 16.215479 -0.194612 C 0.871094 6.350806 9.106604 -0.190331 C -0.415222 7.766164 8.101898 -0.195322 S -6.600595 6.666339 28.256174 -0.538943 S -5.044584 3.714007 26.759630 -0.557521 S 3.657410 14.038448 1.136135 -0.491480 S 10.313549 8.960269 15.553659 -0.538019 S 7.166365 10.070498 17.050203 -0.557116 S 7.753682 10.500311 13.467143 -0.492024 S 14.963029 3.014868 0.950381 -0.538944 S 13.407018 5.967200 2.446925 -0.557521 S 4.705024 -4.357241 28.070420 -0.491480 S -1.951115 0.720938 13.652896 -0.538019 S 1.196069 -0.389291 12.156352 -0.557117 S 0.608752 -0.819104 15.739412 -0.492025 S 5.178184 3.015047 28.256174 -0.538019 S 3.622156 5.967360 26.759630 -0.557116 S 11.644408 15.004613 1.136135 -0.492024 S 7.833896 0.720950 15.553659 -0.538943 S 10.981097 -0.389259 17.050203 -0.557521 S 10.393739 -0.819119 13.467143 -0.491479 S 3.184250 6.666160 0.950381 -0.538019 S 4.740278 3.713847 2.446925 -0.557116 S -3.281974 -5.323406 28.070420 -0.492024 S 0.528538 8.960257 13.652896 -0.538944 S -2.618663 10.070466 12.156352 -0.557522 S -2.031305 10.500326 15.739412 -0.491478 N 2.027711 10.997634 0.010514 -0.191056 N -3.127956 1.630473 28.901054 -0.172787 N -8.525077 3.692519 27.410352 -0.215208 N -7.662557 5.520279 25.027681 -0.163703 N 4.982152 8.445814 14.592763 -0.192328 N 4.826272 11.663785 14.908778 -0.175907 N 7.651159 6.623858 16.399481 -0.216391 N 9.334113 7.742999 18.782151 -0.163888 N 14.696826 8.364397 -0.010514 -0.191056 N 11.490390 8.050734 0.305501 -0.172787 N 16.887511 5.988688 1.796203 -0.215209 N 16.024991 4.160928 4.178874 -0.163704 N 3.380282 1.235393 14.613792 -0.192328 N 3.536162 -1.982578 14.297777 -0.175907 N 0.711275 3.057349 12.807074 -0.216392 N -0.971679 1.938208 10.424404 -0.163888 N 13.274095 18.045413 0.010514 -0.192327 N 1.705552 8.050922 28.901054 -0.175906 N 7.102657 5.988856 27.410352 -0.216390 N 6.240109 4.161065 25.027681 -0.163888 N 13.165282 1.235393 14.592763 -0.191056 N 13.321166 -1.982574 14.908778 -0.172787 N 10.496295 3.057372 16.399481 -0.215208 N 8.813369 1.938262 18.782151 -0.163704 N 3.450442 1.316618 -0.010514 -0.192327 N 6.656882 1.630285 0.305501 -0.175906 N 1.259777 3.692351 1.796203 -0.216390 N 2.122325 5.520142 4.178874 -0.163887 N -4.802848 8.445814 14.613792 -0.191056 N -4.958732 11.663781 14.297777 -0.172787 N -2.133861 6.623835 12.807074 -0.215210 N -0.450935 7.742945 10.424404 -0.163704 Cl 0.146467 15.293504 2.532792 -0.550365 Cl 9.505873 7.209144 12.070485 -0.550511 Cl 8.215967 -5.612297 26.673763 -0.550365 Cl -1.143439 2.472063 17.136070 -0.550511 Cl 15.155368 13.749576 2.532792 -0.550512 Cl 8.641532 2.472030 12.070485 -0.550365 Cl -6.792934 -4.068369 26.673763 -0.550512 Cl -0.279098 7.209177 17.136070 -0.550365 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 -6.956034 4.940785 26.823884 0.349060 96.781132 0.19639881E+04 0.63541153E+05 18.397747 15.415509 0.708492 2.015690 0.997077 54.362405 151.839974 0.417236 0.453741 -1.103481 0.006990 -0.002333 0.022079 0.023276 -0.062132 -0.033620 0.068598 -0.065556 -0.052414 -0.066375 -0.054537 0.120911 22.914317 24.657703 0.811543 9.569963 18.190923 -3.713945 25.894326 0.012132 2 Cu -4.914915 2.715907 28.792406 0.345935 98.573029 0.19513241E+04 0.62939795E+05 18.564250 15.310712 0.753239 2.029303 0.997071 54.119307 150.231472 0.421519 0.450498 -1.107036 0.000559 0.014642 -0.003543 0.015074 0.013031 -0.001662 0.032602 -0.017810 0.342519 -0.074557 -0.045922 0.120479 23.925916 26.882642 -2.308844 1.318422 31.583416 -5.141277 13.311692 0.010127 3 Cu 1.890384 15.418380 1.098166 0.409304 84.156618 0.20568346E+04 0.68140247E+05 17.705655 16.524100 0.196961 1.844008 0.999526 56.960825 167.506526 0.371393 0.497815 -1.065190 -0.033060 0.004708 0.049026 0.059319 -0.003145 0.056357 -0.017189 -0.049597 -0.029596 -0.072305 0.020391 0.051914 18.394112 20.598393 -4.696519 -3.312297 17.369535 0.426518 17.214407 -0.006874 4 Cu 8.658029 8.357732 16.985948 0.348202 96.949736 0.19679283E+04 0.63706761E+05 18.424801 15.435102 0.701333 2.013408 0.997072 54.409989 152.066848 0.416763 0.453984 -1.103225 -0.002854 0.006020 -0.021517 0.022525 -0.050790 -0.072350 0.022324 0.098537 -0.050142 -0.067320 -0.053233 0.120553 22.952718 18.121134 -0.157786 5.078372 24.797176 -8.948289 25.939843 0.012124 5 Cu 6.159995 10.053639 15.017426 0.346039 98.539596 0.19503469E+04 0.62899211E+05 18.558025 15.305156 0.754669 2.029775 0.997085 54.108408 150.181131 0.421675 0.450396 -1.107119 0.014473 0.003252 0.003472 0.015235 0.013786 -0.032584 -0.003304 0.010943 0.343076 -0.073515 -0.047193 0.120708 23.920148 32.140725 -1.543910 5.277699 26.312142 -0.559845 13.307576 0.010067 6 Cu 9.375874 8.952704 13.505111 0.409586 84.201875 0.20582418E+04 0.68199870E+05 17.714411 16.531860 0.198329 1.844322 0.999550 56.970466 167.561636 0.371228 0.497942 -1.065101 0.009014 -0.031771 -0.049329 0.059363 0.003937 0.025027 -0.052953 0.048271 -0.030334 -0.071725 0.020155 0.051570 18.403707 18.798450 -4.966110 -0.906052 19.188819 3.217560 17.223853 -0.006868 7 Cu 15.318468 4.740422 2.382671 0.349060 96.781298 0.19639919E+04 0.63541303E+05 18.397754 15.415513 0.708498 2.015691 0.997077 54.362479 151.840159 0.417236 0.453740 -1.103481 -0.006990 0.002332 -0.022079 0.023276 -0.062132 -0.033619 0.068598 -0.065556 -0.052415 -0.066375 -0.054536 0.120911 22.914329 24.657714 0.811540 9.569971 18.190928 -3.713950 25.894344 0.012135 8 Cu 13.277349 6.965300 0.414149 0.345935 98.572915 0.19513215E+04 0.62939699E+05 18.564254 15.310716 0.753231 2.029301 0.997071 54.119246 150.231371 0.421519 0.450499 -1.107035 -0.000559 -0.014642 0.003543 0.015075 0.013031 -0.001662 0.032602 -0.017809 0.342517 -0.074557 -0.045922 0.120478 23.925920 26.882643 -2.308847 1.318424 31.583422 -5.141280 13.311695 0.010126 9 Cu 6.472050 -5.737173 28.108389 0.409307 84.156359 0.20568269E+04 0.68139936E+05 17.705639 16.524086 0.196952 1.844006 0.999526 56.960670 167.506073 0.371393 0.497816 -1.065189 0.033059 -0.004709 -0.049026 0.059318 -0.003143 0.056358 -0.017188 -0.049599 -0.029597 -0.072307 0.020394 0.051912 18.394094 20.598373 -4.696512 -3.312292 17.369518 0.426516 17.214392 -0.006877 10 Cu -0.295595 1.323475 12.220607 0.348204 96.949443 0.19679211E+04 0.63706486E+05 18.424796 15.435099 0.701320 2.013405 0.997072 54.409848 152.066554 0.416762 0.453986 -1.103224 0.002854 -0.006021 0.021518 0.022526 -0.050790 -0.072350 0.022324 0.098536 -0.050141 -0.067320 -0.053233 0.120553 22.952711 18.121131 -0.157789 5.078372 24.797169 -8.948287 25.939834 0.012122 11 Cu 2.202439 -0.372432 14.189129 0.346038 98.539949 0.19503552E+04 0.62899531E+05 18.558038 15.305164 0.754683 2.029779 0.997085 54.108570 150.181526 0.421676 0.450395 -1.107120 -0.014473 -0.003253 -0.003472 0.015234 0.013786 -0.032583 -0.003304 0.010944 0.343078 -0.073516 -0.047193 0.120709 23.920168 32.140753 -1.543910 5.277702 26.312166 -0.559845 13.307583 0.010070 12 Cu -1.013440 0.728503 15.701444 0.409587 84.201917 0.20582431E+04 0.68199923E+05 17.714417 16.531865 0.198330 1.844322 0.999550 56.970487 167.561718 0.371228 0.497941 -1.065101 -0.009013 0.031771 0.049329 0.059363 0.003937 0.025027 -0.052954 0.048272 -0.030334 -0.071725 0.020155 0.051571 18.403714 18.798459 -4.966115 -0.906053 19.188825 3.217561 17.223857 -0.006870 13 Cu 5.533607 4.740582 26.823884 0.348202 96.949832 0.19679305E+04 0.63706860E+05 18.424823 15.435118 0.701327 2.013406 0.997072 54.410013 152.067041 0.416762 0.453985 -1.103225 -0.006373 0.001948 0.021518 0.022526 -0.062815 0.032606 -0.068334 -0.065144 -0.050142 -0.067319 -0.053232 0.120551 22.952752 24.701472 0.809262 -9.591607 18.216899 3.723340 25.939883 0.012133 14 Cu 3.492509 6.965486 28.792406 0.346041 98.539641 0.19503479E+04 0.62899252E+05 18.558029 15.305157 0.754670 2.029776 0.997085 54.108431 150.181222 0.421675 0.450396 -1.107119 -0.001113 -0.014793 -0.003472 0.015236 0.011628 0.001469 -0.032718 -0.018413 0.343075 -0.073514 -0.047194 0.120708 23.920165 26.879599 -2.317127 -1.321282 31.573318 5.140215 13.307578 0.010065 15 Cu 13.411434 13.624681 1.098166 0.409588 84.201861 0.20582419E+04 0.68199882E+05 17.714418 16.531868 0.198322 1.844320 0.999550 56.970464 167.561709 0.371228 0.497942 -1.065100 0.032743 -0.004299 0.049328 0.059362 -0.003172 -0.056030 0.017060 -0.048498 -0.030333 -0.071726 0.020157 0.051569 18.403716 20.609371 -4.699983 3.315099 17.377928 -0.428588 17.223849 -0.006865 16 Cu 9.489432 1.323506 16.985948 0.349059 96.781145 0.19639883E+04 0.63541148E+05 18.397732 15.415497 0.708503 2.015693 0.997077 54.362423 151.839891 0.417237 0.453740 -1.103481 0.003325 -0.006574 -0.022078 0.023275 -0.050076 0.072759 -0.023289 0.098539 -0.052415 -0.066377 -0.054538 0.120915 22.914295 18.094132 -0.153038 -5.065931 24.754444 8.928247 25.894309 0.012122 17 Cu 11.987444 -0.372427 15.017426 0.345932 98.573036 0.19513252E+04 0.62939837E+05 18.564252 15.310718 0.753241 2.029304 0.997071 54.119307 150.231444 0.421519 0.450498 -1.107036 -0.014404 -0.002682 0.003542 0.015073 0.015043 0.032497 0.003096 0.009558 0.342520 -0.074558 -0.045922 0.120479 23.925905 32.148297 -1.534999 -5.278334 26.317726 0.556872 13.311692 0.010129 18 Cu 8.771548 0.728488 13.505111 0.409304 84.156313 0.20568253E+04 0.68139868E+05 17.705639 16.524086 0.196955 1.844007 0.999526 56.960600 167.505831 0.371393 0.497816 -1.065189 -0.009465 0.032024 -0.049027 0.059319 0.004125 -0.025200 0.053261 0.049310 -0.029601 -0.072308 0.020395 0.051913 18.394093 18.788996 -4.962419 0.903593 19.178886 -3.215081 17.214396 -0.006881 19 Cu 2.828827 4.940625 2.382671 0.348204 96.949475 0.19679218E+04 0.63706530E+05 18.424815 15.435114 0.701310 2.013402 0.997072 54.409843 152.066667 0.416761 0.453987 -1.103223 0.006374 -0.001948 -0.021518 0.022527 -0.062815 0.032607 -0.068334 -0.065143 -0.050141 -0.067317 -0.053232 0.120550 22.952741 24.701460 0.809258 -9.591602 18.216892 3.723339 25.939870 0.012132 20 Cu 4.869925 2.715721 0.414149 0.346041 98.539829 0.19503523E+04 0.62899422E+05 18.558037 15.305162 0.754676 2.029777 0.997085 54.108514 150.181424 0.421676 0.450396 -1.107119 0.001114 0.014792 0.003472 0.015235 0.011628 0.001469 -0.032718 -0.018414 0.343076 -0.073515 -0.047193 0.120708 23.920176 26.879610 -2.317127 -1.321282 31.573336 5.140217 13.307582 0.010067 21 Cu -5.049000 -3.943474 28.108389 0.409590 84.201738 0.20582381E+04 0.68199725E+05 17.714404 16.531855 0.198320 1.844319 0.999550 56.970406 167.561506 0.371228 0.497942 -1.065100 -0.032742 0.004299 -0.049328 0.059361 -0.003173 -0.056030 0.017060 -0.048497 -0.030332 -0.071725 0.020156 0.051569 18.403702 20.609355 -4.699980 3.315094 17.377916 -0.428587 17.223834 -0.006868 22 Cu -1.126998 8.357701 12.220607 0.349062 96.781033 0.19639853E+04 0.63541028E+05 18.397719 15.415487 0.708502 2.015693 0.997077 54.362382 151.839750 0.417237 0.453740 -1.103481 -0.003324 0.006576 0.022079 0.023276 -0.050075 0.072758 -0.023289 0.098537 -0.052416 -0.066376 -0.054537 0.120913 22.914279 18.094118 -0.153040 -5.065930 24.754426 8.928240 25.894293 0.012121 23 Cu -3.625010 10.053634 14.189129 0.345933 98.572760 0.19513188E+04 0.62939596E+05 18.564248 15.310717 0.753227 2.029300 0.997071 54.119177 150.231177 0.421518 0.450499 -1.107034 0.014405 0.002681 -0.003543 0.015074 0.015042 0.032498 0.003095 0.009557 0.342518 -0.074557 -0.045922 0.120479 23.925897 32.148285 -1.534996 -5.278331 26.317716 0.556872 13.311689 0.010128 24 Cu -0.409114 8.952719 15.701444 0.409304 84.156338 0.20568262E+04 0.68139912E+05 17.705650 16.524096 0.196952 1.844006 0.999526 56.960593 167.505871 0.371392 0.497816 -1.065188 0.009466 -0.032024 0.049027 0.059320 0.004125 -0.025200 0.053261 0.049311 -0.029602 -0.072308 0.020396 0.051913 18.394105 18.789007 -4.962423 0.903593 19.178899 -3.215083 17.214408 -0.006878 25 Mo -4.774536 5.334812 28.308161 0.511137 345.275924 0.11481136E+05 0.56999364E+06 37.018061 32.625218 0.638495 1.703205 0.999728 124.685941 413.172455 0.354869 0.347659 -1.195146 0.022951 0.032328 -0.027382 0.048183 -0.171149 0.147166 0.024862 -0.254538 0.552313 -0.344163 0.106128 0.238035 41.878659 43.652618 -4.054076 5.783147 50.832047 -0.056179 31.151313 1.642813 26 Mo 8.730664 10.573320 15.501671 0.511359 345.065702 0.11471419E+05 0.56937417E+06 37.000877 32.609140 0.641615 1.704209 0.999737 124.630032 412.898263 0.355004 0.347610 -1.195223 0.029202 0.028133 0.025907 0.048118 -0.127250 -0.002465 -0.148520 0.343641 0.552314 -0.344231 0.106324 0.237908 41.862558 51.821464 -2.838284 0.888731 42.625188 -5.717324 31.141023 1.643029 27 Mo 13.136970 4.346395 0.898394 0.511133 345.276820 0.11481174E+05 0.56999593E+06 37.018089 32.625243 0.638499 1.703205 0.999728 124.686262 413.173542 0.354869 0.347658 -1.195147 -0.022947 -0.032325 0.027381 0.048178 -0.171152 0.147168 0.024862 -0.254545 0.552321 -0.344170 0.106131 0.238039 41.878693 43.652657 -4.054081 5.783158 50.832086 -0.056180 31.151336 1.642823 28 Mo -0.368230 -0.892113 13.704884 0.511359 345.066537 0.11471454E+05 0.56937624E+06 37.000888 32.609147 0.641620 1.704209 0.999737 124.630404 412.899474 0.355004 0.347610 -1.195223 -0.029199 -0.028126 -0.025906 0.048113 -0.127250 -0.002464 -0.148523 0.343647 0.552321 -0.344236 0.106324 0.237911 41.862572 51.821493 -2.838288 0.888734 42.625188 -5.717325 31.141034 1.643032 29 Mo 3.352125 4.346574 28.308161 0.511351 345.070230 0.11471607E+05 0.56938559E+06 37.001011 32.609245 0.641633 1.704210 0.999737 124.631775 412.904265 0.355006 0.347607 -1.195226 -0.023558 -0.032965 -0.025902 0.048090 -0.171319 -0.146592 -0.024034 -0.255900 0.552400 -0.344261 0.106325 0.237937 41.862727 43.636381 -4.041227 -5.785817 50.810691 0.047973 31.141110 1.643056 30 Mo 9.416780 -0.892101 15.501671 0.511145 345.270933 0.11480931E+05 0.56998115E+06 37.017914 32.625107 0.638474 1.703204 0.999728 124.683981 413.165677 0.354866 0.347663 -1.195142 -0.028661 -0.027444 0.027386 0.048214 -0.127279 0.003200 0.149206 0.342232 0.552239 -0.344129 0.106121 0.238008 41.878476 51.846391 -2.849854 -0.896455 42.637830 5.713492 31.151206 1.642781 31 Mo 5.010309 5.334633 0.898394 0.511348 345.070863 0.11471634E+05 0.56938722E+06 37.001031 32.609261 0.641636 1.704210 0.999737 124.632003 412.905029 0.355006 0.347607 -1.195226 0.023554 0.032963 0.025902 0.048086 -0.171321 -0.146594 -0.024037 -0.255899 0.552411 -0.344265 0.106325 0.237940 41.862749 43.636397 -4.041234 -5.785821 50.810726 0.047981 31.141124 1.643066 32 Mo -1.054346 10.573308 13.704884 0.511142 345.272382 0.11480992E+05 0.56998481E+06 37.017942 32.625129 0.638482 1.703205 0.999728 124.684568 413.167564 0.354867 0.347661 -1.195144 0.028656 0.027432 -0.027385 0.048204 -0.127282 0.003194 0.149214 0.342241 0.552269 -0.344142 0.106119 0.238023 41.878506 51.846427 -2.849866 -0.896456 42.637866 5.713495 31.151227 1.642790 33 H 6.514375 8.565767 0.619179 0.093667 1.590381 0.12342985E+02 0.13665599E+03 2.328684 2.106917 -1.649847 2.072572 0.991273 4.411676 13.632598 0.410196 1.348671 -0.691462 0.003443 -0.017810 0.010516 0.020967 -0.004032 -0.000589 0.000102 0.021438 -0.008717 -0.009999 -0.002928 0.012927 2.459700 2.405703 -0.099486 -0.019216 3.183469 -0.530256 1.789926 0.013003 34 H 4.587607 9.638422 0.455622 0.084653 1.369749 0.96110580E+01 0.99341490E+02 2.080630 1.838448 -1.227192 2.285746 0.994216 3.879331 11.350924 0.449349 1.318751 -0.699666 -0.034097 -0.021533 0.014974 0.043017 0.005146 -0.005062 -0.007404 0.007324 -0.024805 -0.012688 -0.000788 0.013476 2.308627 3.331826 0.578313 -0.383447 2.005671 -0.250062 1.588383 0.000807 35 H -0.021857 2.040945 28.435502 0.103522 1.567929 0.11879907E+02 0.13002463E+03 2.308526 2.071513 -1.493247 2.160924 0.991381 4.156403 12.689293 0.413143 1.354545 -0.692055 0.020607 0.007491 -0.007541 0.023187 -0.014538 0.001109 -0.002399 0.002457 -0.013016 -0.012549 -0.004489 0.017038 2.493419 3.448822 0.447522 -0.296219 2.315731 -0.255987 1.715705 0.009587 36 H -2.070492 3.103919 28.318676 0.072876 1.771442 0.13324747E+02 0.14929095E+03 2.464096 2.167058 -1.395043 2.196066 0.992877 4.189993 12.720460 0.413636 1.321641 -0.700020 0.001428 0.034892 -0.011851 0.036878 0.007266 -0.003162 -0.004372 0.011260 -0.025534 -0.010591 -0.003859 0.014450 2.645166 2.270224 -0.256664 0.062676 3.783110 -0.595730 1.882165 0.005797 37 H -7.717716 -1.295136 28.090865 0.121780 1.150574 0.88397937E+01 0.89839969E+02 1.880220 1.790442 -1.254898 2.288252 0.994612 3.751740 11.029562 0.443168 1.359909 -0.691519 -0.004742 -0.025459 -0.023160 0.034742 0.010409 -0.000810 0.002356 -0.002265 0.022425 -0.014425 0.005914 0.008511 1.912323 1.676635 0.250053 0.029784 2.271035 0.268883 1.789300 -0.000016 38 H -6.285995 0.321590 27.559305 0.090251 1.353712 0.10372313E+02 0.10745133E+03 1.965748 1.846035 -0.806305 2.490239 0.999335 3.458284 9.589153 0.479882 1.232071 -0.723723 0.017589 -0.004100 -0.042141 0.045848 0.008704 -0.008508 0.007286 -0.005015 0.039034 -0.019420 0.002523 0.016896 2.015387 1.967361 0.091818 -0.474405 1.672968 -0.164266 2.405832 -0.000143 39 H -0.590124 14.016174 -0.005841 0.085724 1.055295 0.77280598E+01 0.76685777E+02 1.820639 1.705145 -1.434528 2.184795 0.992145 4.091027 12.266411 0.437500 1.410859 -0.678579 0.007546 0.029093 0.032425 0.044212 0.006495 -0.009770 0.005732 -0.003375 0.010241 -0.015227 0.004752 0.010476 1.894502 1.597458 0.241715 0.188552 2.278162 0.471115 1.807887 0.000054 40 H -1.240268 8.745848 2.879766 0.129243 1.023205 0.74355616E+01 0.70756979E+02 1.604130 1.540501 -0.823062 2.497138 0.999640 3.158492 8.347204 0.537786 1.196854 -0.730232 0.004200 0.028414 0.019752 0.034859 0.005083 -0.007451 0.010359 -0.010038 0.018396 -0.016108 0.001166 0.014942 1.619194 1.417341 0.197732 0.054435 1.828019 0.157839 1.612222 0.000044 41 H -8.989742 -2.826669 28.651630 0.136573 1.024422 0.77022970E+01 0.75916850E+02 1.764783 1.691625 -1.258408 2.300154 0.994706 3.636956 10.660687 0.446035 1.393219 -0.684748 0.017330 -0.005248 -0.031156 0.036036 0.008127 -0.003804 0.004353 -0.004687 0.017019 -0.013014 0.005068 0.007946 1.789528 1.716466 0.066505 -0.371640 1.709545 -0.028582 1.942572 0.000017 42 H -8.503765 2.575319 25.742658 0.083266 1.300689 0.98162113E+01 0.10012779E+03 1.887365 1.771903 -0.904103 2.434538 0.998618 3.490679 9.550834 0.500643 1.199409 -0.729847 0.019395 -0.007709 -0.040549 0.045605 0.006884 -0.009116 0.011144 -0.009621 0.026635 -0.019359 0.002205 0.017154 1.958435 1.757343 0.101753 -0.413241 1.612556 -0.217601 2.505407 -0.000048 43 H 1.620631 11.663699 1.787441 0.092545 1.318258 0.99009695E+01 0.10194497E+03 1.958458 1.820630 -0.990200 2.405414 0.997496 3.568601 10.044709 0.473828 1.255443 -0.716358 0.007079 0.035639 0.032678 0.048868 0.009948 -0.004277 0.009579 -0.005880 0.038030 -0.019420 0.002271 0.017149 2.010979 1.705684 0.333969 0.157872 2.444029 0.464001 1.883223 -0.000073 44 H -6.443510 4.602512 23.931851 0.084744 1.384142 0.10188739E+02 0.10487115E+03 1.973479 1.810251 -0.931927 2.425560 0.998375 3.475521 9.543861 0.493381 1.206114 -0.729030 0.035868 -0.027091 0.001001 0.044960 -0.017528 -0.004664 0.002844 0.005328 0.016755 -0.020552 0.003152 0.017400 2.026369 2.393962 -0.638629 0.131206 1.921421 -0.149178 1.763724 0.000134 45 H -9.212658 6.453533 25.678403 0.074982 1.167059 0.81315713E+01 0.80850889E+02 1.874063 1.692927 -1.231159 2.271159 0.994614 3.935422 11.404799 0.466082 1.321701 -0.697185 -0.018025 0.008092 0.037356 0.042260 -0.005726 -0.003729 -0.000902 0.007892 0.036567 -0.013306 0.000194 0.013112 2.031048 1.746805 -0.217500 -0.556675 1.580124 0.324853 2.766215 0.000164 46 H 0.174358 10.052783 2.465033 0.126639 1.024755 0.74022026E+01 0.70160900E+02 1.587537 1.523098 -0.817930 2.497550 0.999622 3.125361 8.167193 0.549852 1.175238 -0.735653 -0.012888 0.003783 0.032358 0.035035 0.007391 -0.006866 0.008134 -0.006733 0.029178 -0.016939 0.002553 0.014386 1.608177 1.477421 0.144927 -0.271146 1.459583 -0.126122 1.887528 0.000082 47 H 9.560478 7.135064 23.715723 0.108036 1.065991 0.78711758E+01 0.76353145E+02 1.665839 1.595122 -0.947536 2.420171 0.998324 3.429207 9.299186 0.520882 1.212214 -0.724313 -0.022498 0.015831 -0.004456 0.027868 -0.012344 -0.001127 -0.000878 0.009205 0.003980 -0.013960 0.001432 0.012528 1.677559 1.783839 -0.361506 -0.029396 1.527901 -0.004075 1.720938 0.000019 48 H -7.217389 5.260808 21.934123 0.117079 1.130317 0.79606557E+01 0.76428927E+02 1.655597 1.546844 -0.889264 2.455191 0.999030 3.196894 8.262334 0.566007 1.127134 -0.747365 0.017270 -0.008725 -0.027681 0.033773 -0.015672 -0.004963 0.001149 0.009586 0.022873 -0.020351 0.004931 0.015420 1.723330 1.510489 -0.139067 -0.248042 1.331479 0.137821 2.328020 0.000104 49 H 1.923764 12.531198 13.984099 0.094313 1.576276 0.12212027E+02 0.13481212E+03 2.312931 2.094325 -1.581387 2.103448 0.991382 4.390371 13.535863 0.411939 1.346888 -0.691865 -0.018424 0.000572 -0.010524 0.021226 -0.006920 -0.000146 0.000449 -0.018006 -0.008801 -0.009888 -0.002948 0.012836 2.442059 3.169821 0.016102 0.516080 2.376763 0.095006 1.779594 0.012918 50 H 3.265172 10.780872 14.147655 0.084642 1.374158 0.96473938E+01 0.99870122E+02 2.090509 1.845917 -1.232685 2.283647 0.994055 3.888009 11.407020 0.446719 1.324481 -0.698496 -0.016497 -0.036777 -0.015502 0.043186 0.003883 0.006365 0.005997 -0.010020 -0.025390 -0.012625 -0.000817 0.013442 2.320812 1.876027 0.366447 0.193219 3.491579 0.419168 1.594831 0.000807 51 H 7.626225 -4.565466 15.374331 0.104504 1.553443 0.11753025E+02 0.12827012E+03 2.292958 2.059490 -1.474713 2.169166 0.991516 4.138087 12.608677 0.414695 1.353321 -0.692324 0.004099 0.021272 0.007412 0.022896 -0.014111 0.002460 -0.000552 0.006014 -0.012968 -0.012424 -0.004406 0.016831 2.475116 2.196580 0.262211 0.207937 3.522441 0.326346 1.706328 0.009530 52 H 6.130312 12.924257 15.491157 0.072554 1.777508 0.13372314E+02 0.14994824E+03 2.468928 2.170265 -1.395125 2.195847 0.992775 4.195678 12.740454 0.413543 1.320841 -0.700168 0.034350 0.006604 0.011847 0.036931 0.005168 0.004000 0.003724 -0.015057 -0.025826 -0.010778 -0.003651 0.014429 2.650979 3.835877 -0.027724 0.601011 2.231857 0.024823 1.885202 0.005802 53 H 2.599110 6.697430 15.718968 0.123285 1.147560 0.88142294E+01 0.89541847E+02 1.879409 1.789818 -1.257264 2.288009 0.994629 3.747587 11.025663 0.442384 1.362902 -0.690934 -0.024196 -0.008379 0.022370 0.034001 0.010033 -0.002420 0.000263 -0.003701 0.023224 -0.014261 0.005570 0.008691 1.911489 2.185377 0.324629 -0.261294 1.760530 -0.068396 1.788561 -0.000019 54 H 3.990490 8.349014 16.250527 0.090256 1.356358 0.10396241E+02 0.10776375E+03 1.968481 1.848302 -0.814338 2.486691 0.999255 3.460862 9.599897 0.479522 1.232256 -0.723679 -0.006934 0.016939 0.042074 0.045883 0.009064 -0.008206 0.007282 -0.000403 0.039467 -0.019341 0.002472 0.016869 2.018317 1.654735 0.045746 0.093750 1.990339 0.494581 2.409876 -0.000148 55 H 8.349246 6.294692 14.609119 0.083954 1.058780 0.77556234E+01 0.76987008E+02 1.820600 1.705084 -1.417378 2.190785 0.992304 4.091331 12.248308 0.438934 1.405743 -0.679556 0.028176 0.011753 -0.032740 0.044766 0.006681 -0.007161 0.008845 -0.000246 0.009979 -0.015256 0.004815 0.010440 1.894472 2.194233 0.329387 -0.438743 1.681318 -0.255058 1.807865 0.000054 56 H 3.229425 4.885117 11.723511 0.129644 1.021356 0.74159617E+01 0.70488057E+02 1.597977 1.535053 -0.803224 2.504240 0.999762 3.156817 8.324065 0.540813 1.191546 -0.731416 0.027541 0.007613 -0.019858 0.034797 0.006475 -0.011328 0.005809 0.006456 0.018095 -0.016168 0.001329 0.014839 1.612876 1.755053 0.246659 -0.146899 1.477626 -0.076146 1.605950 0.000042 57 H 1.268798 5.216231 15.158202 0.136160 1.022333 0.76806774E+01 0.75629657E+02 1.760503 1.687775 -1.248386 2.304337 0.994856 3.630967 10.628314 0.447252 1.390788 -0.685236 -0.007312 0.016648 0.031643 0.036495 0.008551 -0.004972 0.003174 0.000102 0.016462 -0.013087 0.005114 0.007973 1.785134 1.686646 0.062509 -0.025568 1.731289 0.370294 1.937466 0.000015 58 H 6.542751 6.482526 18.067175 0.083640 1.303919 0.98443710E+01 0.10049339E+03 1.891116 1.774883 -0.912876 2.430525 0.998562 3.493072 9.563106 0.500004 1.200004 -0.729710 -0.010465 0.017787 0.040452 0.045412 0.008072 -0.012318 0.007367 0.005174 0.026383 -0.019379 0.002327 0.017052 1.962590 1.588769 0.076793 0.155585 1.786898 0.442514 2.512104 -0.000051 59 H 5.700308 8.139882 12.815836 0.092075 1.321209 0.99277077E+01 0.10228596E+03 1.961155 1.822903 -0.994518 2.403397 0.997426 3.571919 10.056231 0.473619 1.255190 -0.716417 0.033963 0.012329 -0.033074 0.048983 0.010484 -0.009907 0.002744 0.000003 0.037444 -0.019330 0.002439 0.016891 2.013819 2.335970 0.427003 -0.437269 1.819650 -0.224204 1.885836 -0.000076 60 H 8.248862 8.815663 19.877981 0.084334 1.383497 0.10180985E+02 0.10475442E+03 1.971249 1.808283 -0.919789 2.430224 0.998469 3.475827 9.537968 0.494253 1.204409 -0.729407 -0.032083 0.031828 -0.001075 0.045205 -0.017725 -0.003487 0.004227 0.005168 0.017123 -0.020799 0.003268 0.017532 2.024050 2.112803 -0.678606 0.166362 2.197723 -0.107915 1.761624 0.000130 61 H 10.482826 6.345056 18.131429 0.074730 1.168391 0.81406235E+01 0.80916372E+02 1.870717 1.690303 -1.211873 2.278145 0.994840 3.931291 11.369498 0.468193 1.316142 -0.698326 0.010115 -0.016558 -0.037700 0.042400 -0.006608 0.000294 0.003826 -0.004360 0.036300 -0.013257 0.000214 0.013043 2.027038 1.643441 -0.231590 -0.401120 1.677817 0.501991 2.759854 0.000164 62 H 4.316790 6.474743 12.138244 0.125129 1.027737 0.74258095E+01 0.70413691E+02 1.587667 1.523142 -0.814535 2.497745 0.999653 3.130407 8.171821 0.551346 1.171570 -0.736510 0.005664 -0.012609 -0.032965 0.035746 0.007970 -0.008928 0.005716 0.002039 0.029136 -0.016862 0.002562 0.014300 1.608306 1.418113 0.136067 0.085294 1.518684 0.286871 1.888120 0.000080 63 H 11.272999 5.655781 20.094110 0.107173 1.067812 0.78893323E+01 0.76591076E+02 1.669669 1.598498 -0.957223 2.416374 0.998243 3.433057 9.320423 0.519461 1.214549 -0.723797 0.018921 -0.020241 0.004456 0.028063 -0.013116 0.000621 0.001331 -0.001311 0.003875 -0.013902 0.001389 0.012513 1.681474 1.641113 -0.384665 -0.000238 1.678437 0.029781 1.724871 0.000018 64 H 9.012707 8.145750 21.875710 0.117671 1.126080 0.79243576E+01 0.75987181E+02 1.650753 1.542767 -0.881646 2.459022 0.999091 3.191613 8.241368 0.567103 1.126336 -0.747560 -0.011304 0.015933 0.027575 0.033794 -0.016264 -0.001901 0.004713 -0.000415 0.022325 -0.020129 0.004769 0.015360 1.718015 1.371817 -0.158169 -0.171418 1.462825 0.224073 2.319402 0.000105 65 H 1.848059 1.115440 28.587376 0.093667 1.590381 0.12342987E+02 0.13665603E+03 2.328685 2.106918 -1.649846 2.072573 0.991273 4.411676 13.632603 0.410196 1.348672 -0.691462 -0.003443 0.017810 -0.010516 0.020967 -0.004032 -0.000589 0.000102 0.021438 -0.008717 -0.009999 -0.002928 0.012927 2.459701 2.405705 -0.099487 -0.019216 3.183471 -0.530256 1.789927 0.013003 66 H 3.774827 0.042785 28.750933 0.084653 1.369748 0.96110493E+01 0.99341378E+02 2.080629 1.838448 -1.227191 2.285746 0.994216 3.879329 11.350917 0.449349 1.318752 -0.699666 0.034097 0.021533 -0.014974 0.043017 0.005146 -0.005062 -0.007404 0.007324 -0.024805 -0.012688 -0.000788 0.013476 2.308626 3.331824 0.578313 -0.383447 2.005671 -0.250062 1.588382 0.000807 67 H 8.384291 7.640262 0.771053 0.103522 1.567927 0.11879894E+02 0.13002441E+03 2.308522 2.071510 -1.493247 2.160924 0.991381 4.156402 12.689277 0.413144 1.354543 -0.692055 -0.020607 -0.007491 0.007541 0.023187 -0.014538 0.001109 -0.002399 0.002457 -0.013016 -0.012549 -0.004489 0.017038 2.493415 3.448814 0.447521 -0.296218 2.315727 -0.255986 1.715703 0.009586 68 H 10.432926 6.577288 0.887879 0.072876 1.771443 0.13324756E+02 0.14929108E+03 2.464097 2.167058 -1.395044 2.196066 0.992877 4.189995 12.720466 0.413636 1.321640 -0.700020 -0.001428 -0.034892 0.011851 0.036877 0.007266 -0.003162 -0.004372 0.011260 -0.025534 -0.010591 -0.003859 0.014450 2.645167 2.270225 -0.256664 0.062676 3.783111 -0.595730 1.882165 0.005796 69 H 16.080150 10.976343 1.115690 0.121780 1.150571 0.88397623E+01 0.89839571E+02 1.880216 1.790439 -1.254898 2.288252 0.994612 3.751739 11.029555 0.443169 1.359909 -0.691519 0.004741 0.025459 0.023160 0.034742 0.010409 -0.000810 0.002356 -0.002265 0.022425 -0.014425 0.005914 0.008511 1.912319 1.676632 0.250052 0.029784 2.271030 0.268882 1.789296 -0.000016 70 H 14.648429 9.359617 1.647250 0.090251 1.353711 0.10372303E+02 0.10745119E+03 1.965746 1.846033 -0.806305 2.490239 0.999335 3.458283 9.589145 0.479882 1.232069 -0.723723 -0.017589 0.004100 0.042141 0.045848 0.008704 -0.008508 0.007286 -0.005015 0.039034 -0.019420 0.002523 0.016897 2.015385 1.967359 0.091818 -0.474404 1.672967 -0.164266 2.405829 -0.000144 71 H 17.314661 5.345857 0.005841 0.085724 1.055296 0.77280637E+01 0.76685825E+02 1.820639 1.705146 -1.434528 2.184794 0.992145 4.091028 12.266415 0.437500 1.410859 -0.678579 -0.007546 -0.029093 -0.032425 0.044212 0.006495 -0.009770 0.005732 -0.003375 0.010241 -0.015227 0.004752 0.010476 1.894503 1.597459 0.241715 0.188552 2.278163 0.471115 1.807887 0.000054 72 H 9.602702 0.935359 26.326789 0.129242 1.023211 0.74356142E+01 0.70757598E+02 1.604136 1.540506 -0.823066 2.497135 0.999640 3.158499 8.347227 0.537785 1.196853 -0.730232 -0.004200 -0.028414 -0.019752 0.034859 0.005083 -0.007451 0.010359 -0.010038 0.018396 -0.016108 0.001166 0.014942 1.619200 1.417345 0.197733 0.054435 1.828027 0.157842 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0.96633535E+04 9.956073 6.885530 -0.118396 1.941717 0.998654 30.019922 89.144980 0.605850 0.431280 -1.044032 0.010613 0.015412 -0.003776 0.019090 -0.007025 0.009356 0.011463 -0.027401 0.128824 -0.038623 -0.007524 0.046147 13.271585 22.488289 -2.189928 -0.774851 11.707494 -2.105282 5.618972 0.006656 162 C -0.681138 0.321601 29.107253 0.118128 36.171686 0.35666480E+03 0.79314050E+04 9.611311 6.308772 0.091231 2.059015 0.999330 24.973203 68.437707 0.658197 0.418466 -1.069445 -0.003140 -0.011087 -0.001974 0.011691 -0.003259 -0.001866 0.009906 0.001774 0.033254 -0.011627 -0.004374 0.016001 13.992877 24.525943 -4.678560 0.048820 11.945720 -2.086964 5.506967 0.000718 163 C 5.358653 10.077938 0.175239 0.088663 28.896428 0.30847738E+03 0.67011769E+04 8.385606 5.923814 0.172796 2.078131 0.999711 25.789750 72.856801 0.660948 0.426590 -1.050688 0.015208 0.050502 -0.017534 0.055581 0.028246 -0.002369 0.017590 -0.008108 0.128254 -0.051832 0.003890 0.047942 10.766507 16.406003 -1.905786 -0.440991 10.972308 -2.225689 4.921211 0.000270 164 C -0.789488 1.578194 28.680837 -0.180759 36.010436 0.41513738E+03 0.96988759E+04 9.605883 6.807131 0.166369 2.032331 0.999548 29.591983 86.279251 0.626338 0.418570 -1.057243 -0.021094 0.002209 0.000560 0.021217 0.006569 -0.005379 0.015893 0.037146 0.078691 -0.037160 0.006332 0.030828 12.377533 19.109667 -3.680026 0.062223 12.598325 -2.283730 5.424607 0.004100 165 C -2.040260 2.219076 28.599059 0.106098 27.908541 0.30144162E+03 0.65227066E+04 8.195956 5.850717 0.146185 2.071787 0.999667 25.748725 73.037607 0.664715 0.425840 -1.049211 -0.013896 -0.032982 0.014079 0.038459 0.006919 0.009898 0.015849 -0.039241 0.164808 -0.048792 -0.011101 0.059892 10.363025 15.555869 -2.072688 -0.191307 10.828092 -1.950490 4.705115 0.003015 166 C -0.785338 7.953930 1.109849 0.104183 33.096254 0.39250849E+03 0.90020485E+04 9.216750 6.744942 -0.061186 2.001812 0.999577 26.173805 74.508486 0.614434 0.434649 -1.052043 -0.010114 -0.010453 0.007092 0.016182 0.001591 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-0.047627 -0.016761 0.064387 9.895803 9.268631 3.704682 -0.128471 10.706678 -1.985602 9.712101 0.003721 376 N -0.450935 7.742945 10.424404 -0.163704 33.236736 0.43608082E+03 0.10132991E+05 8.785093 6.823077 -0.028460 2.029377 0.999317 26.718258 73.316267 0.658432 0.400336 -1.088211 0.042103 -0.028110 -0.097883 0.110200 0.001204 0.019484 -0.031030 0.012887 -0.113617 -0.056679 0.021146 0.035534 10.777376 7.716003 -2.912468 -2.154246 8.025111 1.269028 16.591014 0.005259 377 Cl 0.146467 15.293504 2.532792 -0.550365 148.686278 0.45885334E+04 0.18243609E+06 19.263048 18.523476 1.251867 2.013706 0.999965 79.502998 241.376785 0.549372 0.280416 -1.252072 -0.123854 -0.047033 0.100245 0.166136 0.019932 -0.148854 -0.025675 0.248807 -0.019093 -0.128370 -0.098177 0.226547 19.348569 19.499599 -1.732915 -3.254790 17.956014 1.401485 20.590093 -0.002584 378 Cl 9.505873 7.209144 12.070485 -0.550511 148.700358 0.45888802E+04 0.18245349E+06 19.264214 18.524054 1.252680 2.013902 0.999968 79.505333 241.386969 0.549369 0.280412 -1.252075 -0.028613 -0.129858 -0.100226 0.166514 -0.016725 0.003324 0.150143 -0.248758 -0.018460 -0.127636 -0.097781 0.225416 19.350199 18.488722 -1.882866 -1.860314 18.969955 3.016493 20.591920 -0.002599 379 Cl 8.215967 -5.612297 26.673763 -0.550365 148.686220 0.45885313E+04 0.18243598E+06 19.263042 18.523470 1.251869 2.013706 0.999965 79.502993 241.376743 0.549373 0.280416 -1.252072 0.123854 0.047033 -0.100245 0.166135 0.019933 -0.148854 -0.025676 0.248808 -0.019094 -0.128371 -0.098177 0.226547 19.348562 19.499590 -1.732913 -3.254787 17.956009 1.401483 20.590086 -0.002581 380 Cl -1.143439 2.472063 17.136070 -0.550511 148.700212 0.45888741E+04 0.18245318E+06 19.264197 18.524039 1.252679 2.013902 0.999968 79.505317 241.386858 0.549369 0.280412 -1.252075 0.028613 0.129858 0.100226 0.166514 -0.016726 0.003324 0.150143 -0.248758 -0.018459 -0.127636 -0.097780 0.225416 19.350183 18.488706 -1.882865 -1.860313 18.969940 3.016491 20.591902 -0.002595 381 Cl 15.155368 13.749576 2.532792 -0.550512 148.699946 0.45888638E+04 0.18245266E+06 19.264171 18.524015 1.252686 2.013904 0.999968 79.505270 241.386614 0.549370 0.280412 -1.252075 0.124318 0.047190 0.100227 0.166515 0.019767 0.148062 0.025118 0.247863 -0.018462 -0.127634 -0.097780 0.225414 19.350156 19.501457 -1.734024 3.254913 17.957147 -1.401947 20.591864 -0.002583 382 Cl 8.641532 2.472030 12.070485 -0.550365 148.686414 0.45885393E+04 0.18243639E+06 19.263063 18.523490 1.251865 2.013705 0.999965 79.503018 241.376894 0.549372 0.280416 -1.252072 0.028526 0.129376 -0.100243 0.166134 -0.016702 -0.003760 -0.151006 -0.249759 -0.019093 -0.128371 -0.098178 0.226549 19.348583 18.487234 -1.881695 1.859834 18.968403 -3.016425 20.590113 -0.002601 383 Cl -6.792934 -4.068369 26.673763 -0.550512 148.699908 0.45888623E+04 0.18245259E+06 19.264165 18.524010 1.252686 2.013904 0.999968 79.505274 241.386602 0.549370 0.280412 -1.252075 -0.124318 -0.047190 -0.100228 0.166516 0.019766 0.148062 0.025118 0.247863 -0.018460 -0.127635 -0.097779 0.225414 19.350150 19.501451 -1.734024 3.254910 17.957144 -1.401945 20.591857 -0.002579 384 Cl -0.279098 7.209177 17.136070 -0.550365 148.686169 0.45885292E+04 0.18243588E+06 19.263036 18.523464 1.251866 2.013706 0.999965 79.502989 241.376703 0.549373 0.280416 -1.252072 -0.028525 -0.129376 0.100243 0.166134 -0.016702 -0.003760 -0.151006 -0.249758 -0.019092 -0.128372 -0.098177 0.226549 19.348556 18.487206 -1.881691 1.859831 18.968378 -3.016421 20.590086 -0.002596 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 14.587537 The total net atomic charge of the unit cell is -0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 1313060 The rms potential error without charges in kcal/mol is= 6.39669 The rms potential error with partial charges in kcal/mol is= 1.82318 The RRMSE value at monopole order= 0.28502 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.82189 The RRMSE value at monopole order with cloud penetration is= 0.28482 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.41866 The RRMSE value at dipole order= 0.06545 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.40752 The RRMSE value at dipole order with cloud penetration= 0.06371 ****************************************************** 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.