[Thu Jul 24 07:15:26 CST 2025] [MD] [warn] 'Starting MedeA Core 3.8.1' MedeA version 3.8.1 #------------------------------------------------------------------------------- # This calculation has 1 stage #------------------------------------------------------------------------------- Stage 1: VASP 6 #------------------------------------------------------------------------------- # Running the calculation #------------------------------------------------------------------------------- Stage 1: VASP 6 Sucessfully opened MedeA database from /home/user/MD/Databases/MedeA.db VASP 6 CALCULATION PROTOCOL: ============================ 1. Single point calculation 2. Density of states and optical spectra VASP parameters =============== This is a calculation based on density functional theory and the GGA-PBE exchange-correlation functional for describing the interactions. Since no magnetic moments are in the model, this is a non-magnetic calculation using 'normal' precision and a default planewave cutoff energy of 400.000 eV. The electronic iterations convergence is 1.00E-05 eV using the Normal (blocked Davidson) algorithm and reciprocal space projection operators. The requested k-spacing is 0.5 per Angstrom, which leads to a 1x1x1 mesh. This corresponds to actual k-spacings of 0.409 x 0.409 x 0.409 per Angstrom. The k-mesh is forced to be centered on the gamma point. Using first order Methfessel-Paxton smearing with a width of 0.2 eV. Other non-default parameters: VASP version is for GPUs (Pseudo, difference, spin) charge density is TRUE ========================================== Cell parameters: Parameter Value ---------- ------------ a 15.362008 b 15.362008 c 15.362008 alpha 90.000000 beta 90.000000 gamma 90.000000 Volume 3625.299841 Ang^3 Fractional Coordinates: Atom Coordinates ----- -------- -------- -------- Untitled_1::C1 0.3934 0.9786 0.7966 Untitled_1::H1 0.4339 0.8983 0.5917 Untitled_1::C2 0.4392 0.9591 0.7203 Untitled_1::C3 0.4016 0.9115 0.6532 Untitled_1::C4 0.3108 0.9435 0.8141 Untitled_1::H2 0.2763 0.9578 0.8744 Untitled_1::C5 0.2801 0.8828 0.7530 Untitled_1::C6 0.3235 0.8714 0.6743 Untitled_1::C7 0.4564 0.0251 0.8554 Untitled_1::C8 0.5335 0.9770 0.7345 Untitled_1::N1 0.5415 0.0086 0.8200 Untitled_1::C9 0.2830 0.8001 0.6245 Untitled_1::C10 0.2112 0.8128 0.7578 Untitled_1::N2 0.2236 0.7579 0.6820 Untitled_1::O1 0.5937 0.9600 0.6851 Untitled_1::O2 0.4413 0.0679 0.9203 Untitled_1::O3 0.1563 0.8010 0.8134 Untitled_1::O4 0.3002 0.7816 0.5490 Untitled_1::C11 0.1942 0.6698 0.6698 Untitled_1::H3 0.2193 0.5140 0.5160 Untitled_1::C12 0.2164 0.6285 0.5915 Untitled_1::H4 0.2503 0.6646 0.5411 Untitled_1::C13 0.1984 0.5415 0.5775 Untitled_1::C14 0.1502 0.6193 0.7326 Untitled_1::H5 0.1307 0.6480 0.7945 Untitled_1::C15 0.1296 0.5312 0.7159 Untitled_1::H6 0.0924 0.4964 0.7653 Untitled_1::C16 0.1543 0.4893 0.6382 Untitled_1::C17 0.1260 0.4004 0.6017 Untitled_1::C18 0.1086 0.3108 0.6533 Untitled_1::H7 0.0998 0.3138 0.8792 Untitled_1::C19 0.1331 0.3237 0.7459 Untitled_1::H8 0.1931 0.3580 0.7606 Untitled_1::C20 0.0805 0.2997 0.8122 Untitled_1::C21 0.0312 0.2455 0.6349 Untitled_1::H9 0.9867 0.2774 0.5894 Untitled_1::C22 0.9789 0.2278 0.7151 Untitled_1::H10 0.9193 0.1907 0.7051 Untitled_1::C23 0.0001 0.2551 0.7958 Untitled_1::C25 0.0651 0.4227 0.5238 Untitled_1::C26 0.1824 0.3189 0.5878 Untitled_1::F1 0.1935 -0.0083 0.5847 Untitled_1::F2 0.3355 0.0791 0.5315 Untitled_1::F3 0.2069 0.1310 0.8483 Untitled_1::F4 0.1104 0.4489 0.4516 Untitled_1::F5 0.0109 0.3601 0.4952 Untitled_1::F6 0.0123 0.4901 0.5485 Untitled_2::C1 0.7465 0.1896 0.6400 Untitled_2::H1 0.8549 0.3546 0.5348 Untitled_2::C2 0.7899 0.2686 0.6275 Untitled_2::C3 0.8257 0.2912 0.5468 Untitled_2::C4 0.7441 0.1239 0.5779 Untitled_2::H2 0.7118 0.0619 0.5899 Untitled_2::C5 0.7848 0.1448 0.4995 Untitled_2::C6 0.8217 0.2264 0.4827 Untitled_2::C7 0.7059 0.1911 0.7275 Untitled_2::C8 0.7948 0.3130 0.7143 Untitled_2::N1 0.7418 0.2631 0.7724 Untitled_2::C9 0.8528 0.2264 0.3900 Untitled_2::C10 0.7951 0.0893 0.4213 Untitled_2::N2 0.8364 0.1403 0.3570 Untitled_2::O1 0.8398 0.3755 0.7332 Untitled_2::O2 0.6498 0.1422 0.7547 Untitled_2::O3 0.7731 0.0128 0.4144 Untitled_2::O4 0.8842 0.2862 0.3490 Untitled_2::C11 0.8512 0.1109 0.2698 Untitled_2::H3 0.9827 0.1412 0.0947 Untitled_2::C12 0.9186 0.1438 0.2176 Untitled_2::H4 0.9631 0.1927 0.2431 Untitled_2::C13 0.9285 0.1145 0.1318 Untitled_2::C14 0.7965 0.0473 0.2346 Untitled_2::H5 0.7459 0.0180 0.2740 Untitled_2::C15 0.8055 0.0211 0.1485 Untitled_2::H6 0.7588 -0.0256 0.1227 Untitled_2::C16 0.8708 0.0538 0.0946 Untitled_2::C17 0.8756 0.0183 0.0000 Untitled_2::C18 0.7844 0.0074 0.9569 Untitled_2::H7 0.5886 0.1138 0.9524 Untitled_2::C19 0.7184 0.0670 0.9768 Untitled_2::H8 0.7312 0.1175 0.0248 Untitled_2::C20 0.6377 0.0661 0.9351 Untitled_2::C21 0.7654 -0.0548 0.8925 Untitled_2::H9 0.8129 -0.1040 0.8740 Untitled_2::C22 0.6858 -0.0548 0.8487 Untitled_2::H10 0.6749 -0.1034 0.7984 Untitled_2::C23 0.6214 0.0070 0.8680 Untitled_2::C25 0.9267 0.0822 0.9406 Untitled_2::C26 0.9277 -0.0694 0.0020 Untitled_2::F1 -0.0440 -0.0945 0.9216 Untitled_2::F2 -0.0010 -0.0642 0.0538 Untitled_2::F3 0.8771 -0.1351 0.0334 Untitled_2::F4 0.0143 0.0829 0.9554 Untitled_2::F5 0.9154 0.0652 0.8548 Untitled_2::F6 0.8977 0.1653 0.9542 Untitled_3::C1 0.5325 0.7397 0.4123 Untitled_3::H1 0.5669 0.8760 0.5863 Untitled_3::C2 0.5341 0.7670 0.4985 Untitled_3::C3 0.5553 0.8538 0.5198 Untitled_3::C4 0.5373 0.7966 0.3437 Untitled_3::H2 0.5313 0.7743 0.2779 Untitled_3::C5 0.5456 0.8829 0.3650 Untitled_3::C6 0.5606 0.9121 0.4494 Untitled_3::C7 0.5164 0.6456 0.4063 Untitled_3::C8 0.4986 0.6914 0.5492 Untitled_3::N1 0.4956 0.6183 0.4907 Untitled_3::C9 0.5767 0.0090 0.4414 Untitled_3::C10 0.5391 0.9563 0.3052 Untitled_3::N2 0.5690 0.0300 0.3500 Untitled_3::O1 0.4681 0.6917 0.6222 Untitled_3::O2 0.5185 0.5997 0.3413 Untitled_3::O3 0.5085 0.9541 0.2315 Untitled_3::O4 0.5908 0.0622 0.4982 Untitled_3::C11 0.5916 0.1075 0.3035 Untitled_3::H3 0.6314 0.3241 0.3222 Untitled_3::C12 0.6011 0.1898 0.3416 Untitled_3::H4 0.5903 0.1986 0.4111 Untitled_3::C13 0.6249 0.2613 0.2902 Untitled_3::C14 0.6080 0.0992 0.2141 Untitled_3::H5 0.6035 0.0367 0.1818 Untitled_3::C15 0.6295 0.1708 0.1640 Untitled_3::H6 0.6383 0.1615 0.0946 Untitled_3::C16 0.6386 0.2531 0.2000 Untitled_3::C17 0.6533 0.3314 0.1378 Untitled_3::C18 0.6795 0.3088 0.0416 Untitled_3::H7 0.5852 0.2472 0.8494 Untitled_3::C19 0.6166 0.2822 0.9806 Untitled_3::H8 0.5492 0.2720 -0.0001 Untitled_3::C20 0.6367 0.2681 0.8932 Untitled_3::C21 0.7645 0.3198 0.0089 Untitled_3::H9 0.8180 0.3389 0.0510 Untitled_3::C22 0.7846 0.3079 0.9212 Untitled_3::H10 0.8505 0.3206 0.8990 Untitled_3::C23 0.7212 0.2809 0.8619 Untitled_3::C25 0.5619 0.3773 0.1355 Untitled_3::C26 0.7264 0.3906 0.1778 Untitled_3::F1 0.7539 0.4545 0.1234 Untitled_3::F2 0.7041 0.4303 0.2538 Untitled_3::F3 0.7970 0.3397 0.1957 Untitled_3::F4 0.5427 0.4202 0.2107 Untitled_3::F5 0.5536 0.4350 0.0691 Untitled_3::F6 0.4970 0.3174 0.1247 Untitled_4::C1 0.3886 0.8844 0.0276 Untitled_4::H1 0.1758 0.8598 0.0920 Untitled_4::C2 0.3043 0.8503 0.0315 Untitled_4::C3 0.2407 0.8879 0.0852 Untitled_4::C4 0.4120 0.9625 0.0662 Untitled_4::H2 0.4763 0.9912 0.0598 Untitled_4::C5 0.3480 0.0008 0.1170 Untitled_4::C6 0.2666 0.9625 0.1312 Untitled_4::C7 0.4433 0.8263 -0.0293 Untitled_4::C8 0.3008 0.7726 -0.0286 Untitled_4::N1 0.3809 0.7735 0.9251 Untitled_4::C9 0.2246 0.0105 0.2055 Untitled_4::C10 0.3560 0.0805 0.1709 Untitled_4::N2 0.2821 0.0800 0.2271 Untitled_4::O1 0.2429 0.7193 -0.0381 Untitled_4::O2 0.4996 0.7649 0.0107 Untitled_4::O3 0.4126 0.1360 0.1706 Untitled_4::O4 0.1573 0.9937 0.2440 Untitled_4::C11 0.2862 0.1280 0.3067 Untitled_4::H3 0.2456 0.0230 0.5729 Untitled_4::C12 0.2997 0.0835 0.3848 Untitled_4::H4 0.2980 0.0125 0.3880 Untitled_4::C13 0.3196 0.1305 0.4594 Untitled_4::C14 0.2897 0.2190 0.3073 Untitled_4::H5 0.2791 0.2556 0.2474 Untitled_4::C15 0.3090 0.2634 0.3843 Untitled_4::H6 0.3106 0.3343 0.3823 Untitled_4::C16 0.3269 0.2215 0.4639 Untitled_4::C17 0.3504 0.2751 0.5469 Untitled_4::C18 0.3834 0.3679 0.5265 Untitled_4::H7 0.5382 0.4710 0.4051 Untitled_4::C19 0.4489 0.3817 0.4642 Untitled_4::H8 0.4713 0.3284 0.4230 Untitled_4::C20 0.4877 0.4628 0.4540 Untitled_4::C21 0.3598 0.4387 0.5782 Untitled_4::H9 0.3131 0.4325 0.6307 Untitled_4::C22 0.3961 0.5209 0.5672 Untitled_4::H10 0.3757 0.5741 0.6091 Untitled_4::C23 0.4602 0.5340 0.5049 Untitled_4::C25 0.2719 0.2777 0.6135 Untitled_4::C26 0.4308 0.2323 0.5974 Untitled_4::F1 0.4723 0.2914 0.6485 Untitled_4::F2 0.4115 0.1645 0.6504 Untitled_4::F3 0.4900 0.2038 0.5381 Untitled_4::F4 0.2471 0.1919 0.6294 Untitled_4::F5 0.3022 0.3083 0.6920 Untitled_4::F6 0.1660 0.2833 0.5069 Untitled_5::C1 0.1334 0.6978 0.3596 Untitled_5::H1 0.0028 0.5343 0.2789 Untitled_5::C2 0.1054 0.6293 0.3063 Untitled_5::C3 0.0260 0.5872 0.3202 Untitled_5::C4 0.0883 0.7254 0.4329 Untitled_5::H2 0.1127 0.7766 0.4756 Untitled_5::C5 0.0116 0.6803 0.4487 Untitled_5::C6 -0.0201 0.6156 0.3933 Untitled_5::C7 0.2189 0.7292 0.3287 Untitled_5::C8 0.1764 0.6107 0.2420 Untitled_5::N1 0.2433 0.6727 0.2594 Untitled_5::C9 0.8965 0.5830 0.4309 Untitled_5::C10 0.9536 0.6875 0.5252 Untitled_5::N2 0.8825 0.6303 0.5102 Untitled_5::O1 0.1793 0.5537 0.1869 Untitled_5::O2 0.2609 0.7902 0.3574 Untitled_5::O3 0.9664 0.7330 0.5892 Untitled_5::O4 0.8494 0.5266 0.4011 Untitled_5::C11 0.8119 0.6173 0.5690 Untitled_5::H3 0.6208 0.5087 0.5837 Untitled_5::C12 0.7384 0.5689 0.5450 Untitled_5::H4 0.7325 0.5429 0.4794 Untitled_5::C13 0.6743 0.5491 0.6062 Untitled_5::C14 0.8141 0.6524 0.6533 Untitled_5::H5 0.8676 0.6938 0.6733 Untitled_5::C15 0.7492 0.6325 0.7132 Untitled_5::H6 0.7565 0.6600 0.7779 Untitled_5::C16 0.6800 0.5761 0.6934 Untitled_5::C17 0.6207 0.5380 0.7666 Untitled_5::C18 0.5435 0.5952 0.7969 Untitled_5::H7 0.4801 0.8062 0.7906 Untitled_5::C19 0.5425 0.6829 0.7750 Untitled_5::H8 0.5911 0.7095 0.7309 Untitled_5::C20 0.4797 0.7381 0.8093 Untitled_5::C21 0.4768 0.5634 0.8511 Untitled_5::H9 0.4739 0.4951 0.8692 Untitled_5::C22 0.4159 0.6191 0.8890 Untitled_5::H10 0.3690 0.5938 0.9359 Untitled_5::C23 0.4203 0.7081 0.8713 Untitled_5::C25 0.5836 0.4494 0.7348 Untitled_5::C26 0.6799 0.5242 0.8486 Untitled_5::F1 0.6412 0.4749 0.9107 Untitled_5::F2 0.7567 0.4858 0.8292 Untitled_5::F3 0.6987 0.6024 0.8859 Untitled_5::F4 0.6447 0.3978 0.6961 Untitled_5::F5 0.5463 0.3994 0.7976 Untitled_5::F6 0.5205 0.4639 0.6748 Untitled_6::C1 -0.0040 0.0167 0.5611 Untitled_6::H1 0.0442 0.0352 0.3423 Untitled_6::C2 0.0242 0.0529 0.4825 Untitled_6::C3 0.0174 0.0100 0.4030 Untitled_6::C4 0.9430 -0.0576 0.5627 Untitled_6::H2 0.9148 -0.0835 0.6224 Untitled_6::C5 0.9242 -0.0933 0.4809 Untitled_6::C6 0.9670 -0.0651 0.4056 Untitled_6::C7 0.0256 0.0780 0.6312 Untitled_6::C8 0.0433 0.1461 0.4976 Untitled_6::N1 0.0474 0.1590 0.5898 Untitled_6::C9 0.9383 -0.1194 0.3312 Untitled_6::C10 0.8536 0.8454 0.4526 Untitled_6::N2 0.8649 0.8323 0.3612 Untitled_6::O1 0.0447 0.2011 0.4405 Untitled_6::O2 0.0319 0.0639 0.7091 Untitled_6::O3 0.7947 0.8151 0.4964 Untitled_6::O4 0.9713 -0.1237 0.2591 Untitled_6::C11 0.8020 0.7955 0.3030 Untitled_6::H3 0.7303 0.8316 0.0972 Untitled_6::C12 0.7968 0.8280 0.2180 Untitled_6::H4 0.8454 0.8731 0.1946 Untitled_6::C13 0.7301 0.8036 0.1621 Untitled_6::C14 0.7433 0.7300 0.3266 Untitled_6::H5 0.7463 0.7003 0.3908 Untitled_6::C15 0.6782 0.7038 0.2685 Untitled_6::H6 0.6345 0.6516 0.2878 Untitled_6::C16 0.6662 0.7438 0.1874 Untitled_6::C17 0.5939 0.7136 0.1228 Untitled_6::C18 0.5003 0.6948 0.1586 Untitled_6::H7 0.3301 0.8177 0.2300 Untitled_6::C19 0.4492 0.7669 0.1805 Untitled_6::H8 0.4758 0.8322 0.1764 Untitled_6::C20 0.3650 0.7595 0.2112 Untitled_6::C21 0.4587 0.6137 0.1622 Untitled_6::H9 0.4921 0.5546 0.1436 Untitled_6::C22 0.3732 0.6046 0.1922 Untitled_6::H10 0.3443 0.5401 0.1955 Untitled_6::C23 0.3263 0.6777 0.2194 Untitled_6::C25 0.5786 0.7828 0.0479 Untitled_6::C26 0.6321 0.6298 0.0834 Untitled_6::F1 0.5821 0.5990 0.0175 Untitled_6::F2 0.7146 0.6394 0.0535 Untitled_6::F3 0.6355 0.5683 0.1472 Untitled_6::F4 0.6428 0.7802 0.9854 Untitled_6::F5 0.4957 0.8769 0.9169 Untitled_6::F6 0.5807 0.8669 0.0801 H_head 0.9566 0.2411 0.8499 H_tail 0.1566 0.1338 0.8131 Using version 4.0 GGA-PBE / PAW potentials: C PAW_PBE C 08Apr2002 H PAW_PBE H 15Jun2001 N PAW_PBE N 08Apr2002 O PAW_PBE O 08Apr2002 F PAW_PBE F 08Apr2002 There are 1 symmetry-unique k-points The plane wave cutoff is 400.00 eV VASP energy: -1976.332169 eV for C150N12O24F36H62 cell Electronic contributions: Empirical Formula Cell C75N6O12F18H31 (C75N6O12F18H31)2 ----------------- ----------------- VASP Energy -988.166084 -1976.332169 eV = -95343.510 -190687.020 kJ/mol Density: 1.420 Mg/m^3 The pressure given below is exerted by the system according to its volume. Positive pressure would cause expansion during full geometry optimization. Pressure: -2.714 GPa = -27.143 kbar XX YY ZZ YZ XZ XY Stress: 2.999 2.603 2.542 0.371 0.184 0.127 GPa = 29.987 26.028 25.415 3.711 1.838 1.274 kbar The stress tensor above is imposed on the system, i.e. negative values of diagonal components would cause expansion of the corresponding lattice parameter upon full geometry optimization. The pressure and stress include only electronic terms, i.e. the vibrational, temperature and other terms are not included here. Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- Untitled_1::C1 0.0006 -0.0002 0.0005 0.0085 -0.0033 0.0071 Untitled_1::H1 -0.0014 -0.0006 0.0010 -0.0222 -0.0085 0.0153 Untitled_1::C2 0.0029 0.0024 0.0004 0.0440 0.0373 0.0059 Untitled_1::C3 -0.0014 -0.0006 0.0006 -0.0216 -0.0093 0.0092 Untitled_1::C4 -0.0008 0.0019 -0.0001 -0.0130 0.0296 -0.0017 Untitled_1::H2 -0.0007 0.0007 0.0009 -0.0115 0.0106 0.0135 Untitled_1::C5 0.0029 -0.0003 -0.0007 0.0446 -0.0052 -0.0107 Untitled_1::C6 0.0009 0.0000 -0.0016 0.0145 0.0005 -0.0238 Untitled_1::C7 -0.0016 0.0014 -0.0008 -0.0238 0.0221 -0.0115 Untitled_1::C8 -0.0029 0.0008 0.0023 -0.0450 0.0128 0.0359 Untitled_1::N1 0.0005 0.0004 0.0010 0.0081 0.0060 0.0154 Untitled_1::C9 -0.0029 -0.0036 0.0011 -0.0451 -0.0546 0.0175 Untitled_1::C10 -0.0026 -0.0020 -0.0033 -0.0402 -0.0304 -0.0505 Untitled_1::N2 0.0002 -0.0003 0.0021 0.0035 -0.0053 0.0315 Untitled_1::O1 0.0016 -0.0008 -0.0007 0.0241 -0.0129 -0.0104 Untitled_1::O2 0.0011 -0.0007 -0.0000 0.0165 -0.0103 -0.0004 Untitled_1::O3 -0.0003 0.0015 0.0026 -0.0043 0.0238 0.0407 Untitled_1::O4 0.0025 0.0017 -0.0008 0.0391 0.0263 -0.0128 Untitled_1::C11 0.0015 0.0035 0.0040 0.0226 0.0541 0.0614 Untitled_1::H3 0.0005 -0.0011 -0.0027 0.0080 -0.0171 -0.0418 Untitled_1::C12 0.0018 0.0020 -0.0067 0.0272 0.0305 -0.1029 Untitled_1::H4 -0.0026 -0.0024 0.0015 -0.0394 -0.0365 0.0230 Untitled_1::C13 -0.0029 -0.0008 0.0033 -0.0439 -0.0122 0.0500 Untitled_1::C14 -0.0027 -0.0035 -0.0007 -0.0413 -0.0536 -0.0102 Untitled_1::H5 0.0015 -0.0010 -0.0025 0.0234 -0.0148 -0.0389 Untitled_1::C15 0.0017 0.0066 -0.0021 0.0258 0.1017 -0.0325 Untitled_1::H6 -0.0003 -0.0026 0.0015 -0.0043 -0.0393 0.0223 Untitled_1::C16 0.0002 0.0007 -0.0003 0.0027 0.0105 -0.0049 Untitled_1::C17 -0.0086 0.0000 -0.0015 -0.1320 0.0007 -0.0236 Untitled_1::C18 0.0075 0.0049 -0.0133 0.1153 0.0748 -0.2036 Untitled_1::H7 -0.0004 0.0005 -0.0051 -0.0068 0.0073 -0.0784 Untitled_1::C19 -0.0077 -0.0043 0.0272 -0.1181 -0.0666 0.4177 Untitled_1::H8 -0.0008 -0.0008 -0.0024 -0.0128 -0.0129 -0.0367 Untitled_1::C20 0.0241 0.0116 -0.0082 0.3709 0.1779 -0.1267 Untitled_1::C21 -0.0083 0.0020 -0.0034 -0.1280 0.0313 -0.0527 Untitled_1::H9 0.0030 0.0004 -0.0008 0.0454 0.0067 -0.0118 Untitled_1::C22 -0.0015 0.0089 0.0341 -0.0236 0.1375 0.5232 maximum gradient = 0.5415 Untitled_1::H10 0.0021 0.0030 -0.0007 0.0319 0.0455 -0.0109 Untitled_1::C23 -0.0184 -0.0142 -0.0227 -0.2833 -0.2175 -0.3494 Untitled_1::C25 0.0099 -0.0031 0.0051 0.1520 -0.0484 0.0780 Untitled_1::C26 0.0025 -0.0017 0.0108 0.0386 -0.0258 0.1653 Untitled_1::F1 0.0027 -0.0002 -0.0002 0.0408 -0.0027 -0.0036 Untitled_1::F2 0.0015 -0.0007 0.0029 0.0227 -0.0110 0.0443 Untitled_1::F3 -0.0018 -0.0040 -0.0004 -0.0277 -0.0610 -0.0065 Untitled_1::F4 0.0007 0.0040 -0.0038 0.0111 0.0608 -0.0578 Untitled_1::F5 -0.0042 -0.0001 -0.0020 -0.0647 -0.0014 -0.0303 Untitled_1::F6 -0.0047 0.0033 -0.0015 -0.0721 0.0502 -0.0238 Untitled_2::C1 -0.0025 -0.0004 0.0002 -0.0376 -0.0065 0.0030 Untitled_2::H1 0.0020 0.0015 -0.0012 0.0305 0.0227 -0.0187 Untitled_2::C2 0.0001 -0.0039 -0.0008 0.0022 -0.0600 -0.0119 Untitled_2::C3 0.0001 -0.0001 -0.0008 0.0017 -0.0010 -0.0130 Untitled_2::C4 0.0009 -0.0004 -0.0013 0.0144 -0.0066 -0.0199 Untitled_2::H2 0.0025 0.0014 -0.0014 0.0381 0.0221 -0.0221 Untitled_2::C5 -0.0012 -0.0035 0.0005 -0.0177 -0.0536 0.0080 Untitled_2::C6 -0.0034 -0.0016 -0.0005 -0.0527 -0.0239 -0.0075 Untitled_2::C7 0.0007 0.0005 -0.0020 0.0103 0.0073 -0.0311 Untitled_2::C8 0.0124 0.0113 0.0017 0.1910 0.1743 0.0255 Untitled_2::N1 -0.0023 0.0000 0.0051 -0.0352 0.0001 0.0791 Untitled_2::C9 0.0026 0.0058 0.0016 0.0398 0.0893 0.0239 Untitled_2::C10 -0.0017 -0.0027 0.0066 -0.0263 -0.0409 0.1012 Untitled_2::N2 0.0004 0.0003 -0.0059 0.0064 0.0039 -0.0899 Untitled_2::O1 -0.0086 -0.0043 -0.0030 -0.1315 -0.0662 -0.0466 Untitled_2::O2 -0.0007 -0.0018 0.0007 -0.0103 -0.0271 0.0109 Untitled_2::O3 -0.0000 0.0028 -0.0020 -0.0005 0.0428 -0.0311 Untitled_2::O4 -0.0006 -0.0030 -0.0003 -0.0095 -0.0458 -0.0044 Untitled_2::C11 0.0015 0.0030 0.0052 0.0228 0.0462 0.0798 Untitled_2::H3 -0.0012 -0.0014 -0.0003 -0.0186 -0.0212 -0.0053 Untitled_2::C12 0.0008 0.0015 -0.0022 0.0122 0.0231 -0.0336 Untitled_2::H4 -0.0012 -0.0017 0.0003 -0.0184 -0.0259 0.0042 Untitled_2::C13 0.0002 0.0006 0.0002 0.0037 0.0087 0.0032 Untitled_2::C14 -0.0026 -0.0013 -0.0003 -0.0406 -0.0194 -0.0048 Untitled_2::H5 0.0012 0.0005 -0.0001 0.0185 0.0081 -0.0014 Untitled_2::C15 0.0008 0.0002 -0.0013 0.0116 0.0032 -0.0199 Untitled_2::H6 -0.0004 -0.0002 0.0003 -0.0068 -0.0029 0.0048 Untitled_2::C16 0.0000 -0.0007 -0.0022 0.0006 -0.0113 -0.0330 Untitled_2::C17 0.0008 -0.0004 0.0000 0.0122 -0.0066 0.0004 Untitled_2::C18 -0.0006 -0.0007 -0.0002 -0.0100 -0.0112 -0.0029 Untitled_2::H7 -0.0007 -0.0001 0.0001 -0.0115 -0.0016 0.0013 Untitled_2::C19 -0.0003 -0.0001 -0.0009 -0.0051 -0.0019 -0.0136 Untitled_2::H8 -0.0002 0.0003 0.0003 -0.0030 0.0039 0.0044 Untitled_2::C20 0.0026 0.0013 0.0016 0.0395 0.0195 0.0241 Untitled_2::C21 0.0004 0.0021 0.0015 0.0067 0.0318 0.0227 Untitled_2::H9 0.0016 -0.0005 0.0000 0.0246 -0.0080 0.0008 Untitled_2::C22 0.0033 -0.0004 0.0004 0.0507 -0.0063 0.0061 Untitled_2::H10 0.0006 -0.0001 -0.0007 0.0098 -0.0009 -0.0111 Untitled_2::C23 -0.0037 0.0019 -0.0025 -0.0561 0.0286 -0.0382 Untitled_2::C25 0.0040 0.0040 -0.0056 0.0621 0.0611 -0.0864 Untitled_2::C26 0.0008 0.0007 -0.0016 0.0123 0.0109 -0.0239 Untitled_2::F1 -0.0014 -0.0000 0.0033 -0.0211 -0.0007 0.0510 Untitled_2::F2 -0.0028 -0.0003 -0.0006 -0.0433 -0.0050 -0.0093 Untitled_2::F3 0.0005 -0.0005 0.0005 0.0084 -0.0079 0.0084 Untitled_2::F4 -0.0021 -0.0006 0.0023 -0.0326 -0.0092 0.0347 Untitled_2::F5 -0.0004 -0.0019 0.0024 -0.0057 -0.0297 0.0374 Untitled_2::F6 -0.0017 -0.0001 0.0023 -0.0255 -0.0011 0.0358 Untitled_3::C1 -0.0006 -0.0019 0.0003 -0.0094 -0.0296 0.0039 Untitled_3::H1 0.0003 -0.0003 0.0001 0.0048 -0.0043 0.0015 Untitled_3::C2 0.0001 0.0007 0.0002 0.0008 0.0103 0.0036 Untitled_3::C3 0.0008 -0.0005 -0.0010 0.0122 -0.0080 -0.0160 Untitled_3::C4 0.0001 0.0005 -0.0008 0.0008 0.0074 -0.0128 Untitled_3::H2 -0.0012 0.0001 -0.0005 -0.0185 0.0019 -0.0081 Untitled_3::C5 0.0003 0.0008 0.0005 0.0052 0.0116 0.0072 Untitled_3::C6 0.0005 0.0057 -0.0007 0.0079 0.0870 -0.0114 Untitled_3::C7 -0.0019 0.0032 0.0013 -0.0296 0.0493 0.0201 Untitled_3::C8 -0.0018 -0.0032 -0.0018 -0.0274 -0.0494 -0.0277 Untitled_3::N1 -0.0002 -0.0005 0.0013 -0.0029 -0.0077 0.0205 Untitled_3::C9 0.0007 -0.0009 0.0066 0.0105 -0.0143 0.1007 Untitled_3::C10 -0.0005 -0.0034 0.0001 -0.0080 -0.0524 0.0010 Untitled_3::N2 0.0014 0.0073 -0.0024 0.0214 0.1129 -0.0370 Untitled_3::O1 0.0008 0.0012 0.0016 0.0116 0.0189 0.0240 Untitled_3::O2 -0.0000 0.0001 -0.0008 -0.0004 0.0008 -0.0123 Untitled_3::O3 0.0003 0.0012 -0.0007 0.0050 0.0178 -0.0100 Untitled_3::O4 -0.0013 -0.0013 -0.0040 -0.0196 -0.0202 -0.0611 Untitled_3::C11 -0.0020 -0.0070 0.0035 -0.0302 -0.1080 0.0530 Untitled_3::H3 -0.0004 -0.0000 -0.0001 -0.0063 -0.0002 -0.0018 Untitled_3::C12 0.0008 0.0018 0.0016 0.0120 0.0270 0.0252 Untitled_3::H4 -0.0003 -0.0011 -0.0010 -0.0039 -0.0176 -0.0161 Untitled_3::C13 -0.0005 -0.0009 0.0011 -0.0076 -0.0137 0.0171 Untitled_3::C14 0.0001 0.0035 -0.0015 0.0014 0.0540 -0.0237 Untitled_3::H5 -0.0008 -0.0004 0.0003 -0.0119 -0.0058 0.0041 Untitled_3::C15 -0.0006 -0.0035 -0.0017 -0.0095 -0.0531 -0.0260 Untitled_3::H6 -0.0004 0.0009 0.0001 -0.0061 0.0135 0.0019 Untitled_3::C16 0.0006 0.0025 -0.0034 0.0096 0.0380 -0.0526 Untitled_3::C17 0.0013 -0.0005 -0.0009 0.0201 -0.0080 -0.0146 Untitled_3::C18 -0.0018 0.0002 0.0021 -0.0280 0.0026 0.0326 Untitled_3::H7 0.0005 -0.0003 0.0005 0.0078 -0.0052 0.0073 Untitled_3::C19 -0.0010 -0.0005 0.0009 -0.0156 -0.0079 0.0131 Untitled_3::H8 0.0002 0.0002 0.0010 0.0032 0.0029 0.0147 Untitled_3::C20 -0.0027 -0.0016 -0.0009 -0.0419 -0.0239 -0.0139 Untitled_3::C21 -0.0003 0.0001 0.0004 -0.0040 0.0013 0.0064 Untitled_3::H9 0.0004 -0.0000 0.0008 0.0055 -0.0004 0.0128 Untitled_3::C22 0.0024 0.0017 -0.0019 0.0363 0.0254 -0.0294 Untitled_3::H10 0.0017 -0.0005 -0.0000 0.0255 -0.0079 -0.0004 Untitled_3::C23 0.0028 -0.0004 -0.0047 0.0429 -0.0055 -0.0728 Untitled_3::C25 -0.0032 0.0021 -0.0001 -0.0496 0.0324 -0.0017 Untitled_3::C26 0.0021 0.0015 0.0011 0.0321 0.0223 0.0175 Untitled_3::F1 -0.0011 -0.0007 0.0006 -0.0165 -0.0111 0.0091 Untitled_3::F2 -0.0004 -0.0024 -0.0015 -0.0057 -0.0365 -0.0233 Untitled_3::F3 -0.0005 -0.0004 -0.0005 -0.0076 -0.0056 -0.0073 Untitled_3::F4 0.0007 -0.0013 -0.0008 0.0111 -0.0195 -0.0116 Untitled_3::F5 0.0011 -0.0008 0.0014 0.0170 -0.0131 0.0212 Untitled_3::F6 0.0012 0.0005 0.0004 0.0186 0.0074 0.0060 Untitled_4::C1 -0.0009 0.0012 -0.0027 -0.0137 0.0191 -0.0411 Untitled_4::H1 -0.0010 -0.0005 0.0000 -0.0154 -0.0083 0.0006 Untitled_4::C2 0.0010 -0.0016 -0.0002 0.0148 -0.0243 -0.0037 Untitled_4::C3 -0.0005 0.0004 -0.0002 -0.0075 0.0066 -0.0038 Untitled_4::C4 0.0004 0.0011 -0.0003 0.0066 0.0173 -0.0040 Untitled_4::H2 -0.0004 0.0004 0.0002 -0.0060 0.0066 0.0037 Untitled_4::C5 0.0016 0.0007 -0.0004 0.0248 0.0103 -0.0063 Untitled_4::C6 0.0014 0.0002 -0.0009 0.0214 0.0038 -0.0145 Untitled_4::C7 0.0068 0.0029 0.0023 0.1045 0.0442 0.0349 Untitled_4::C8 -0.0065 -0.0018 0.0023 -0.0993 -0.0272 0.0349 Untitled_4::N1 0.0053 -0.0025 -0.0006 0.0807 -0.0379 -0.0086 Untitled_4::C9 -0.0016 0.0017 0.0024 -0.0239 0.0269 0.0367 Untitled_4::C10 -0.0016 -0.0025 -0.0000 -0.0238 -0.0378 -0.0002 Untitled_4::N2 0.0031 0.0019 0.0000 0.0469 0.0285 0.0006 Untitled_4::O1 0.0014 0.0008 0.0008 0.0211 0.0118 0.0119 Untitled_4::O2 -0.0005 0.0003 -0.0020 -0.0075 0.0041 -0.0308 Untitled_4::O3 0.0005 -0.0014 -0.0002 0.0084 -0.0209 -0.0037 Untitled_4::O4 -0.0012 -0.0011 -0.0012 -0.0182 -0.0171 -0.0192 Untitled_4::C11 -0.0011 0.0029 -0.0015 -0.0169 0.0440 -0.0235 Untitled_4::H3 -0.0028 0.0001 -0.0005 -0.0433 0.0015 -0.0079 Untitled_4::C12 0.0009 -0.0005 -0.0024 0.0137 -0.0084 -0.0365 Untitled_4::H4 0.0001 0.0021 0.0007 0.0009 0.0328 0.0100 Untitled_4::C13 -0.0019 -0.0007 -0.0024 -0.0294 -0.0110 -0.0363 Untitled_4::C14 0.0006 0.0025 -0.0003 0.0091 0.0382 -0.0049 Untitled_4::H5 0.0003 -0.0023 0.0020 0.0041 -0.0352 0.0313 Untitled_4::C15 -0.0007 -0.0010 0.0005 -0.0107 -0.0160 0.0077 Untitled_4::H6 0.0002 -0.0015 -0.0004 0.0031 -0.0231 -0.0068 Untitled_4::C16 0.0007 0.0010 -0.0010 0.0101 0.0149 -0.0146 Untitled_4::C17 -0.0001 0.0002 0.0033 -0.0010 0.0035 0.0502 Untitled_4::C18 -0.0004 -0.0030 0.0016 -0.0055 -0.0467 0.0247 Untitled_4::H7 -0.0000 -0.0005 0.0007 -0.0006 -0.0083 0.0114 Untitled_4::C19 -0.0003 0.0000 0.0009 -0.0050 0.0001 0.0136 Untitled_4::H8 -0.0001 -0.0006 0.0007 -0.0021 -0.0095 0.0104 Untitled_4::C20 0.0013 0.0015 -0.0026 0.0198 0.0223 -0.0394 Untitled_4::C21 -0.0007 0.0016 0.0009 -0.0111 0.0244 0.0140 Untitled_4::H9 0.0008 -0.0013 -0.0019 0.0118 -0.0204 -0.0299 Untitled_4::C22 -0.0000 0.0014 -0.0005 -0.0006 0.0209 -0.0078 Untitled_4::H10 0.0004 -0.0012 -0.0006 0.0056 -0.0177 -0.0092 Untitled_4::C23 -0.0005 -0.0003 0.0010 -0.0083 -0.0042 0.0155 Untitled_4::C25 -0.0059 -0.0047 0.0025 -0.0907 -0.0725 0.0381 Untitled_4::C26 -0.0031 0.0005 0.0018 -0.0474 0.0078 0.0277 Untitled_4::F1 0.0002 0.0002 0.0003 0.0034 0.0026 0.0041 Untitled_4::F2 0.0014 -0.0001 0.0009 0.0208 -0.0010 0.0138 Untitled_4::F3 0.0019 -0.0017 -0.0042 0.0285 -0.0262 -0.0647 Untitled_4::F4 0.0015 0.0042 -0.0016 0.0234 0.0650 -0.0241 Untitled_4::F5 0.0025 -0.0005 -0.0023 0.0390 -0.0077 -0.0359 Untitled_4::F6 0.0003 -0.0017 -0.0033 0.0042 -0.0259 -0.0499 Untitled_5::C1 -0.0001 0.0003 0.0014 -0.0014 0.0041 0.0211 Untitled_5::H1 0.0003 -0.0002 0.0000 0.0044 -0.0027 0.0007 Untitled_5::C2 -0.0013 -0.0000 0.0008 -0.0202 -0.0007 0.0128 Untitled_5::C3 0.0003 -0.0008 -0.0002 0.0054 -0.0118 -0.0035 Untitled_5::C4 -0.0006 -0.0004 0.0010 -0.0085 -0.0062 0.0160 Untitled_5::H2 0.0004 0.0004 0.0000 0.0062 0.0056 0.0007 Untitled_5::C5 -0.0004 0.0010 0.0002 -0.0056 0.0151 0.0035 Untitled_5::C6 -0.0001 -0.0012 -0.0012 -0.0009 -0.0188 -0.0177 Untitled_5::C7 -0.0004 -0.0011 0.0002 -0.0057 -0.0163 0.0027 Untitled_5::C8 -0.0041 0.0011 0.0016 -0.0633 0.0171 0.0243 Untitled_5::N1 -0.0015 -0.0002 0.0005 -0.0234 -0.0025 0.0076 Untitled_5::C9 0.0013 -0.0002 -0.0012 0.0193 -0.0038 -0.0178 Untitled_5::C10 0.0012 0.0020 0.0006 0.0181 0.0304 0.0097 Untitled_5::N2 -0.0045 -0.0011 0.0030 -0.0688 -0.0173 0.0454 Untitled_5::O1 0.0017 -0.0004 -0.0006 0.0264 -0.0064 -0.0097 Untitled_5::O2 -0.0002 -0.0021 -0.0015 -0.0027 -0.0328 -0.0224 Untitled_5::O3 0.0012 0.0014 0.0006 0.0182 0.0216 0.0088 Untitled_5::O4 -0.0016 -0.0021 -0.0014 -0.0242 -0.0322 -0.0214 Untitled_5::C11 0.0029 -0.0003 -0.0020 0.0442 -0.0053 -0.0315 Untitled_5::H3 0.0015 0.0001 0.0009 0.0238 0.0023 0.0140 Untitled_5::C12 -0.0022 -0.0015 -0.0009 -0.0341 -0.0224 -0.0136 Untitled_5::H4 -0.0004 -0.0000 -0.0001 -0.0057 -0.0005 -0.0022 Untitled_5::C13 0.0009 0.0005 -0.0002 0.0136 0.0080 -0.0036 Untitled_5::C14 -0.0007 0.0005 0.0022 -0.0104 0.0075 0.0333 Untitled_5::H5 0.0007 0.0004 0.0000 0.0109 0.0065 0.0002 Untitled_5::C15 -0.0001 -0.0003 -0.0011 -0.0021 -0.0046 -0.0172 Untitled_5::H6 -0.0002 -0.0008 -0.0013 -0.0027 -0.0119 -0.0201 Untitled_5::C16 -0.0017 0.0001 -0.0005 -0.0256 0.0021 -0.0077 Untitled_5::C17 0.0032 0.0002 0.0009 0.0498 0.0025 0.0145 Untitled_5::C18 0.0031 -0.0042 0.0002 0.0471 -0.0649 0.0035 Untitled_5::H7 -0.0005 -0.0000 0.0004 -0.0071 -0.0002 0.0060 Untitled_5::C19 -0.0013 0.0069 -0.0006 -0.0196 0.1056 -0.0098 Untitled_5::H8 0.0000 -0.0018 0.0020 0.0000 -0.0271 0.0300 Untitled_5::C20 0.0040 -0.0025 0.0002 0.0622 -0.0376 0.0034 Untitled_5::C21 -0.0034 -0.0003 0.0021 -0.0516 -0.0052 0.0315 Untitled_5::H9 0.0001 -0.0002 0.0003 0.0018 -0.0029 0.0050 Untitled_5::C22 0.0002 -0.0048 0.0012 0.0023 -0.0741 0.0182 Untitled_5::H10 -0.0001 0.0012 -0.0002 -0.0013 0.0181 -0.0038 Untitled_5::C23 -0.0017 0.0051 0.0014 -0.0262 0.0788 0.0216 Untitled_5::C25 -0.0013 -0.0015 -0.0008 -0.0198 -0.0228 -0.0129 Untitled_5::C26 0.0003 0.0003 0.0004 0.0049 0.0041 0.0062 Untitled_5::F1 -0.0010 -0.0001 0.0012 -0.0148 -0.0023 0.0179 Untitled_5::F2 -0.0003 -0.0003 0.0003 -0.0048 -0.0052 0.0052 Untitled_5::F3 -0.0010 0.0006 0.0001 -0.0158 0.0087 0.0019 Untitled_5::F4 -0.0008 -0.0001 0.0008 -0.0128 -0.0018 0.0117 Untitled_5::F5 -0.0007 0.0007 0.0008 -0.0103 0.0108 0.0119 Untitled_5::F6 -0.0008 0.0011 0.0003 -0.0127 0.0162 0.0044 Untitled_6::C1 -0.0038 -0.0006 -0.0038 -0.0590 -0.0089 -0.0585 Untitled_6::H1 0.0014 0.0006 0.0020 0.0212 0.0098 0.0314 Untitled_6::C2 -0.0011 -0.0029 -0.0001 -0.0164 -0.0444 -0.0019 Untitled_6::C3 -0.0022 -0.0009 -0.0007 -0.0343 -0.0135 -0.0102 Untitled_6::C4 0.0021 0.0025 0.0020 0.0319 0.0390 0.0305 Untitled_6::H2 -0.0007 0.0009 0.0025 -0.0113 0.0131 0.0392 Untitled_6::C5 0.0015 -0.0021 -0.0028 0.0225 -0.0317 -0.0425 Untitled_6::C6 0.0001 0.0008 -0.0024 0.0010 0.0118 -0.0365 Untitled_6::C7 0.0046 0.0027 0.0100 0.0706 0.0411 0.1539 Untitled_6::C8 0.0050 0.0004 0.0127 0.0762 0.0066 0.1947 Untitled_6::N1 0.0034 -0.0075 -0.0124 0.0529 -0.1149 -0.1903 Untitled_6::C9 0.0021 0.0029 0.0042 0.0317 0.0446 0.0647 Untitled_6::C10 0.0010 0.0023 0.0018 0.0150 0.0352 0.0271 Untitled_6::N2 -0.0048 -0.0055 -0.0051 -0.0740 -0.0841 -0.0787 Untitled_6::O1 -0.0020 0.0011 -0.0044 -0.0314 0.0162 -0.0681 Untitled_6::O2 0.0041 -0.0076 -0.0068 0.0626 -0.1165 -0.1043 Untitled_6::O3 -0.0026 -0.0020 -0.0009 -0.0407 -0.0314 -0.0137 Untitled_6::O4 -0.0013 -0.0015 -0.0016 -0.0200 -0.0229 -0.0249 Untitled_6::C11 0.0033 0.0016 0.0048 0.0503 0.0238 0.0741 Untitled_6::H3 0.0006 0.0002 -0.0005 0.0099 0.0031 -0.0076 Untitled_6::C12 -0.0010 -0.0010 -0.0036 -0.0158 -0.0156 -0.0552 Untitled_6::H4 0.0033 0.0032 0.0000 0.0515 0.0488 0.0004 Untitled_6::C13 0.0000 0.0012 -0.0008 0.0004 0.0190 -0.0125 Untitled_6::C14 0.0000 -0.0014 -0.0013 0.0004 -0.0212 -0.0195 Untitled_6::H5 0.0002 -0.0015 0.0038 0.0026 -0.0233 0.0589 Untitled_6::C15 -0.0019 -0.0014 0.0022 -0.0295 -0.0220 0.0342 Untitled_6::H6 0.0008 0.0000 0.0001 0.0128 0.0002 0.0016 Untitled_6::C16 -0.0007 -0.0022 -0.0026 -0.0109 -0.0343 -0.0405 Untitled_6::C17 -0.0043 0.0049 0.0020 -0.0656 0.0758 0.0314 Untitled_6::C18 0.0014 0.0006 0.0004 0.0216 0.0093 0.0055 Untitled_6::H7 -0.0031 0.0046 0.0015 -0.0470 0.0709 0.0233 Untitled_6::C19 0.0049 0.0018 -0.0020 0.0749 0.0269 -0.0302 Untitled_6::H8 0.0001 0.0021 -0.0004 0.0008 0.0319 -0.0064 Untitled_6::C20 -0.0003 -0.0030 -0.0010 -0.0049 -0.0461 -0.0152 Untitled_6::C21 0.0036 -0.0022 -0.0015 0.0548 -0.0345 -0.0224 Untitled_6::H9 0.0002 -0.0019 -0.0011 0.0023 -0.0294 -0.0172 Untitled_6::C22 0.0002 0.0045 0.0005 0.0034 0.0695 0.0083 Untitled_6::H10 -0.0025 -0.0057 0.0001 -0.0391 -0.0881 0.0012 Untitled_6::C23 0.0016 -0.0009 -0.0010 0.0241 -0.0131 -0.0152 Untitled_6::C25 0.0003 -0.0002 0.0004 0.0050 -0.0032 0.0066 Untitled_6::C26 -0.0016 0.0014 0.0016 -0.0253 0.0223 0.0253 Untitled_6::F1 0.0031 0.0005 0.0020 0.0475 0.0084 0.0306 Untitled_6::F2 -0.0014 -0.0012 -0.0004 -0.0218 -0.0191 -0.0062 Untitled_6::F3 0.0003 0.0007 -0.0025 0.0054 0.0108 -0.0387 Untitled_6::F4 -0.0009 0.0016 0.0012 -0.0134 0.0251 0.0180 Untitled_6::F5 -0.0008 0.0002 -0.0012 -0.0121 0.0037 -0.0177 Untitled_6::F6 0.0006 -0.0009 -0.0007 0.0099 -0.0144 -0.0107 H_head 0.0042 0.0013 -0.0049 0.0652 0.0207 -0.0759 H_tail -0.0027 -0.0032 -0.0013 -0.0415 -0.0486 -0.0202 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- Untitled_1::C1 0.696 1.490 0.036 2.222 Untitled_1::H1 0.163 0.002 0.000 0.166 Untitled_1::C2 0.699 1.506 0.038 2.243 Untitled_1::C3 0.698 1.498 0.033 2.230 Untitled_1::C4 0.692 1.470 0.032 2.194 Untitled_1::H2 0.162 0.002 0.000 0.165 Untitled_1::C5 0.695 1.491 0.036 2.222 Untitled_1::C6 0.704 1.517 0.039 2.259 Untitled_1::C7 0.697 1.424 0.089 2.210 Untitled_1::C8 0.696 1.442 0.091 2.229 Untitled_1::N1 0.963 2.224 0.030 3.217 Untitled_1::C9 0.697 1.442 0.090 2.230 Untitled_1::C10 0.695 1.422 0.088 2.205 Untitled_1::N2 0.961 2.203 0.029 3.193 Untitled_1::O1 1.276 2.884 0.023 4.183 Untitled_1::O2 1.279 2.879 0.024 4.182 Untitled_1::O3 1.281 2.871 0.025 4.178 Untitled_1::O4 1.278 2.881 0.024 4.183 Untitled_1::C11 0.681 1.456 0.044 2.181 Untitled_1::H3 0.168 0.002 0.000 0.170 Untitled_1::C12 0.699 1.514 0.033 2.246 Untitled_1::H4 0.164 0.003 0.000 0.166 Untitled_1::C13 0.702 1.504 0.034 2.239 Untitled_1::C14 0.690 1.479 0.030 2.199 Untitled_1::H5 0.162 0.002 0.000 0.165 Untitled_1::C15 0.692 1.471 0.031 2.195 Untitled_1::H6 0.165 0.002 0.000 0.167 Untitled_1::C16 0.682 1.471 0.036 2.189 Untitled_1::C17 0.661 1.417 0.033 2.112 Untitled_1::C18 0.663 1.432 0.035 2.129 Untitled_1::H7 0.164 0.002 0.000 0.166 Untitled_1::C19 0.695 1.487 0.032 2.214 Untitled_1::H8 0.166 0.002 0.000 0.168 Untitled_1::C20 0.696 1.497 0.034 2.227 Untitled_1::C21 0.658 1.429 0.038 2.126 Untitled_1::H9 0.166 0.002 0.000 0.169 Untitled_1::C22 0.696 1.482 0.032 2.210 Untitled_1::H10 0.166 0.002 0.000 0.169 Untitled_1::C23 0.697 1.506 0.034 2.236 Untitled_1::C25 0.655 1.279 0.108 2.042 Untitled_1::C26 0.660 1.390 0.057 2.108 Untitled_1::F1 1.471 3.754 0.008 5.232 Untitled_1::F2 1.477 3.729 0.010 5.216 Untitled_1::F3 1.472 3.747 0.008 5.227 Untitled_1::F4 1.483 3.728 0.011 5.222 Untitled_1::F5 1.485 3.735 0.012 5.233 Untitled_1::F6 1.483 3.730 0.011 5.223 Untitled_2::C1 0.701 1.511 0.038 2.251 Untitled_2::H1 0.162 0.002 0.000 0.164 Untitled_2::C2 0.698 1.496 0.037 2.231 Untitled_2::C3 0.693 1.481 0.032 2.206 Untitled_2::C4 0.698 1.486 0.033 2.217 Untitled_2::H2 0.160 0.002 0.000 0.163 Untitled_2::C5 0.700 1.507 0.038 2.244 Untitled_2::C6 0.696 1.493 0.036 2.226 Untitled_2::C7 0.699 1.450 0.092 2.240 Untitled_2::C8 0.695 1.432 0.090 2.217 Untitled_2::N1 0.963 2.221 0.030 3.214 Untitled_2::C9 0.695 1.431 0.090 2.216 Untitled_2::C10 0.696 1.443 0.090 2.230 Untitled_2::N2 0.964 2.219 0.030 3.213 Untitled_2::O1 1.280 2.875 0.024 4.180 Untitled_2::O2 1.279 2.885 0.024 4.187 Untitled_2::O3 1.275 2.885 0.023 4.183 Untitled_2::O4 1.281 2.871 0.025 4.178 Untitled_2::C11 0.683 1.471 0.045 2.199 Untitled_2::H3 0.165 0.002 0.000 0.168 Untitled_2::C12 0.694 1.489 0.032 2.215 Untitled_2::H4 0.163 0.002 0.000 0.166 Untitled_2::C13 0.694 1.482 0.032 2.208 Untitled_2::C14 0.698 1.506 0.033 2.237 Untitled_2::H5 0.166 0.002 0.000 0.168 Untitled_2::C15 0.699 1.502 0.034 2.235 Untitled_2::H6 0.166 0.002 0.000 0.168 Untitled_2::C16 0.685 1.473 0.035 2.194 Untitled_2::C17 0.664 1.437 0.033 2.134 Untitled_2::C18 0.685 1.470 0.035 2.190 Untitled_2::H7 0.165 0.002 0.000 0.167 Untitled_2::C19 0.697 1.494 0.033 2.224 Untitled_2::H8 0.166 0.002 0.000 0.168 Untitled_2::C20 0.697 1.501 0.032 2.230 Untitled_2::C21 0.695 1.487 0.032 2.214 Untitled_2::H9 0.165 0.002 0.000 0.168 Untitled_2::C22 0.695 1.494 0.032 2.221 Untitled_2::H10 0.165 0.002 0.000 0.167 Untitled_2::C23 0.683 1.468 0.045 2.197 Untitled_2::C25 0.657 1.285 0.108 2.049 Untitled_2::C26 0.655 1.281 0.108 2.044 Untitled_2::F1 1.483 3.725 0.011 5.220 Untitled_2::F2 1.483 3.726 0.012 5.221 Untitled_2::F3 1.482 3.729 0.011 5.222 Untitled_2::F4 1.483 3.726 0.011 5.220 Untitled_2::F5 1.483 3.728 0.012 5.224 Untitled_2::F6 1.483 3.730 0.011 5.225 Untitled_3::C1 0.706 1.534 0.040 2.280 Untitled_3::H1 0.160 0.003 0.000 0.162 Untitled_3::C2 0.694 1.494 0.036 2.225 Untitled_3::C3 0.693 1.471 0.031 2.195 Untitled_3::C4 0.710 1.524 0.036 2.270 Untitled_3::H2 0.167 0.003 0.000 0.170 Untitled_3::C5 0.706 1.540 0.040 2.287 Untitled_3::C6 0.694 1.488 0.036 2.218 Untitled_3::C7 0.700 1.461 0.093 2.255 Untitled_3::C8 0.696 1.427 0.089 2.212 Untitled_3::N1 0.964 2.232 0.031 3.228 Untitled_3::C9 0.695 1.419 0.088 2.202 Untitled_3::C10 0.701 1.460 0.093 2.254 Untitled_3::N2 0.964 2.221 0.030 3.215 Untitled_3::O1 1.281 2.882 0.024 4.187 Untitled_3::O2 1.279 2.883 0.024 4.186 Untitled_3::O3 1.277 2.890 0.023 4.190 Untitled_3::O4 1.280 2.881 0.024 4.186 Untitled_3::C11 0.683 1.470 0.045 2.198 Untitled_3::H3 0.165 0.002 0.000 0.168 Untitled_3::C12 0.693 1.494 0.032 2.218 Untitled_3::H4 0.164 0.002 0.000 0.166 Untitled_3::C13 0.693 1.486 0.032 2.212 Untitled_3::C14 0.699 1.507 0.033 2.240 Untitled_3::H5 0.166 0.002 0.000 0.169 Untitled_3::C15 0.701 1.509 0.034 2.245 Untitled_3::H6 0.167 0.002 0.000 0.169 Untitled_3::C16 0.688 1.476 0.036 2.200 Untitled_3::C17 0.662 1.425 0.032 2.119 Untitled_3::C18 0.682 1.459 0.034 2.176 Untitled_3::H7 0.165 0.002 0.000 0.167 Untitled_3::C19 0.695 1.494 0.033 2.222 Untitled_3::H8 0.165 0.002 0.000 0.168 Untitled_3::C20 0.697 1.498 0.033 2.228 Untitled_3::C21 0.695 1.489 0.032 2.217 Untitled_3::H9 0.166 0.002 0.000 0.169 Untitled_3::C22 0.696 1.497 0.032 2.226 Untitled_3::H10 0.165 0.002 0.000 0.168 Untitled_3::C23 0.683 1.475 0.045 2.203 Untitled_3::C25 0.656 1.279 0.107 2.042 Untitled_3::C26 0.654 1.281 0.108 2.043 Untitled_3::F1 1.483 3.730 0.012 5.226 Untitled_3::F2 1.483 3.729 0.011 5.223 Untitled_3::F3 1.484 3.725 0.011 5.221 Untitled_3::F4 1.483 3.729 0.011 5.223 Untitled_3::F5 1.484 3.731 0.012 5.226 Untitled_3::F6 1.484 3.726 0.011 5.221 Untitled_4::C1 0.699 1.509 0.037 2.245 Untitled_4::H1 0.161 0.002 0.000 0.164 Untitled_4::C2 0.696 1.488 0.036 2.220 Untitled_4::C3 0.692 1.475 0.031 2.199 Untitled_4::C4 0.700 1.494 0.034 2.227 Untitled_4::H2 0.163 0.002 0.000 0.166 Untitled_4::C5 0.701 1.509 0.038 2.247 Untitled_4::C6 0.695 1.492 0.036 2.223 Untitled_4::C7 0.659 1.344 0.085 2.088 Untitled_4::C8 0.694 1.431 0.091 2.216 Untitled_4::N1 0.963 2.227 0.031 3.222 Untitled_4::C9 0.696 1.429 0.090 2.215 Untitled_4::C10 0.699 1.442 0.091 2.232 Untitled_4::N2 0.964 2.226 0.030 3.221 Untitled_4::O1 1.279 2.874 0.024 4.177 Untitled_4::O2 1.253 2.946 0.020 4.220 Untitled_4::O3 1.280 2.873 0.024 4.178 Untitled_4::O4 1.278 2.875 0.024 4.178 Untitled_4::C11 0.683 1.472 0.047 2.201 Untitled_4::H3 0.140 0.007 0.001 0.147 Untitled_4::C12 0.696 1.512 0.031 2.240 Untitled_4::H4 0.161 0.002 0.000 0.164 Untitled_4::C13 0.689 1.415 0.056 2.160 Untitled_4::C14 0.695 1.492 0.032 2.219 Untitled_4::H5 0.163 0.002 0.000 0.166 Untitled_4::C15 0.696 1.482 0.032 2.209 Untitled_4::H6 0.165 0.002 0.000 0.167 Untitled_4::C16 0.681 1.470 0.034 2.185 Untitled_4::C17 0.662 1.413 0.031 2.106 Untitled_4::C18 0.686 1.480 0.036 2.202 Untitled_4::H7 0.164 0.002 0.000 0.167 Untitled_4::C19 0.696 1.493 0.033 2.221 Untitled_4::H8 0.165 0.002 0.000 0.167 Untitled_4::C20 0.695 1.495 0.032 2.223 Untitled_4::C21 0.699 1.503 0.034 2.236 Untitled_4::H9 0.167 0.002 0.000 0.170 Untitled_4::C22 0.699 1.510 0.033 2.243 Untitled_4::H10 0.164 0.002 0.000 0.167 Untitled_4::C23 0.685 1.481 0.046 2.212 Untitled_4::C25 0.667 1.290 0.075 2.032 Untitled_4::C26 0.654 1.277 0.108 2.039 Untitled_4::F1 1.483 3.730 0.012 5.225 Untitled_4::F2 1.483 3.731 0.012 5.226 Untitled_4::F3 1.483 3.729 0.012 5.224 Untitled_4::F4 1.483 3.721 0.010 5.215 Untitled_4::F5 1.483 3.727 0.011 5.221 Untitled_4::F6 1.484 3.724 0.011 5.219 Untitled_5::C1 0.701 1.511 0.038 2.250 Untitled_5::H1 0.161 0.002 0.000 0.164 Untitled_5::C2 0.697 1.496 0.036 2.230 Untitled_5::C3 0.694 1.480 0.032 2.206 Untitled_5::C4 0.697 1.493 0.033 2.223 Untitled_5::H2 0.162 0.002 0.000 0.164 Untitled_5::C5 0.701 1.514 0.038 2.253 Untitled_5::C6 0.698 1.502 0.037 2.237 Untitled_5::C7 0.697 1.445 0.091 2.233 Untitled_5::C8 0.695 1.434 0.090 2.219 Untitled_5::N1 0.965 2.226 0.031 3.222 Untitled_5::C9 0.696 1.433 0.089 2.219 Untitled_5::C10 0.697 1.445 0.090 2.232 Untitled_5::N2 0.963 2.219 0.030 3.212 Untitled_5::O1 1.279 2.872 0.024 4.175 Untitled_5::O2 1.279 2.875 0.024 4.177 Untitled_5::O3 1.278 2.879 0.024 4.180 Untitled_5::O4 1.279 2.876 0.024 4.179 Untitled_5::C11 0.684 1.470 0.045 2.199 Untitled_5::H3 0.166 0.002 0.000 0.169 Untitled_5::C12 0.695 1.500 0.032 2.227 Untitled_5::H4 0.164 0.002 0.000 0.166 Untitled_5::C13 0.696 1.492 0.033 2.220 Untitled_5::C14 0.697 1.502 0.032 2.231 Untitled_5::H5 0.164 0.002 0.000 0.166 Untitled_5::C15 0.697 1.494 0.033 2.224 Untitled_5::H6 0.166 0.002 0.000 0.168 Untitled_5::C16 0.683 1.468 0.035 2.185 Untitled_5::C17 0.664 1.438 0.033 2.135 Untitled_5::C18 0.687 1.479 0.036 2.202 Untitled_5::H7 0.167 0.002 0.000 0.169 Untitled_5::C19 0.700 1.498 0.034 2.233 Untitled_5::H8 0.165 0.002 0.000 0.168 Untitled_5::C20 0.699 1.507 0.033 2.238 Untitled_5::C21 0.695 1.490 0.032 2.218 Untitled_5::H9 0.166 0.002 0.000 0.168 Untitled_5::C22 0.696 1.495 0.032 2.223 Untitled_5::H10 0.164 0.002 0.000 0.166 Untitled_5::C23 0.685 1.477 0.046 2.209 Untitled_5::C25 0.658 1.287 0.108 2.053 Untitled_5::C26 0.656 1.290 0.110 2.056 Untitled_5::F1 1.483 3.733 0.012 5.228 Untitled_5::F2 1.485 3.728 0.012 5.226 Untitled_5::F3 1.483 3.732 0.012 5.227 Untitled_5::F4 1.482 3.734 0.011 5.228 Untitled_5::F5 1.483 3.733 0.012 5.228 Untitled_5::F6 1.485 3.733 0.012 5.230 Untitled_6::C1 0.697 1.491 0.036 2.224 Untitled_6::H1 0.160 0.002 0.000 0.163 Untitled_6::C2 0.701 1.508 0.038 2.248 Untitled_6::C3 0.698 1.490 0.033 2.220 Untitled_6::C4 0.693 1.475 0.032 2.200 Untitled_6::H2 0.162 0.002 0.000 0.164 Untitled_6::C5 0.696 1.494 0.036 2.226 Untitled_6::C6 0.701 1.507 0.038 2.246 Untitled_6::C7 0.696 1.424 0.088 2.209 Untitled_6::C8 0.698 1.442 0.091 2.232 Untitled_6::N1 0.969 2.175 0.027 3.172 Untitled_6::C9 0.698 1.442 0.091 2.230 Untitled_6::C10 0.695 1.429 0.089 2.213 Untitled_6::N2 0.964 2.217 0.030 3.210 Untitled_6::O1 1.280 2.880 0.024 4.184 Untitled_6::O2 1.279 2.873 0.024 4.177 Untitled_6::O3 1.278 2.878 0.024 4.180 Untitled_6::O4 1.280 2.875 0.024 4.178 Untitled_6::C11 0.683 1.471 0.046 2.200 Untitled_6::H3 0.166 0.002 0.000 0.169 Untitled_6::C12 0.699 1.509 0.033 2.241 Untitled_6::H4 0.166 0.003 0.000 0.168 Untitled_6::C13 0.698 1.498 0.033 2.229 Untitled_6::C14 0.693 1.496 0.032 2.221 Untitled_6::H5 0.165 0.002 0.000 0.167 Untitled_6::C15 0.697 1.492 0.033 2.222 Untitled_6::H6 0.165 0.002 0.000 0.167 Untitled_6::C16 0.686 1.474 0.035 2.195 Untitled_6::C17 0.665 1.434 0.032 2.131 Untitled_6::C18 0.685 1.472 0.035 2.193 Untitled_6::H7 0.166 0.002 0.000 0.169 Untitled_6::C19 0.702 1.516 0.034 2.253 Untitled_6::H8 0.166 0.003 0.000 0.168 Untitled_6::C20 0.699 1.515 0.034 2.247 Untitled_6::C21 0.697 1.491 0.033 2.220 Untitled_6::H9 0.167 0.002 0.000 0.170 Untitled_6::C22 0.694 1.496 0.032 2.223 Untitled_6::H10 0.165 0.002 0.000 0.167 Untitled_6::C23 0.685 1.484 0.047 2.215 Untitled_6::C25 0.656 1.292 0.099 2.048 Untitled_6::C26 0.656 1.296 0.111 2.063 Untitled_6::F1 1.483 3.733 0.012 5.228 Untitled_6::F2 1.483 3.730 0.012 5.225 Untitled_6::F3 1.483 3.737 0.012 5.231 Untitled_6::F4 1.483 3.724 0.011 5.218 Untitled_6::F5 1.483 3.731 0.010 5.224 Untitled_6::F6 1.483 3.727 0.011 5.220 H_head 0.166 0.002 0.000 0.168 H_tail 0.143 0.007 0.001 0.151 Analysis of the electronic structure: The system is a semiconductor with a direct gap of 1.356 eV. The valence band (#559) maximum is located near (0.00 0.00 0.00), at -0.168 eV with respect to the Fermi level. The conduction band (#560) minimum is located near (0.00 0.00 0.00), at 1.188 eV with respect to the Fermi level. The center of the gap is located at 0.509907 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. DENSITY OF STATES AND OPTICAL SPECTRA ===================================== The requested k-spacing is 0.25 per Angstrom, which leads to a 2x2x2 mesh for the density of states and optical spectra. This corresponds to actual k-spacings of 0.205 x 0.205 x 0.205 per Angstrom. The k-mesh is forced to be centered on the gamma point. Using Gaussian smearing with a width of 0.05 eV. Projection onto spherical harmonics within spheres of covalent radii is used to derive site- and l-projected density of states and partial charges. The number of energy grid points for sampling the density of states is set to 3000 The complex shift used to smoothen the real part of the dielectric function is set to 0.1 Restarting from 1015:Stage_1/CHGCAR There are 8 symmetry-unique k-points Density: 1.420 Mg/m^3 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- Untitled_1::C1 0.696 1.490 0.036 2.222 Untitled_1::H1 0.163 0.002 0.000 0.166 Untitled_1::C2 0.699 1.506 0.038 2.243 Untitled_1::C3 0.698 1.498 0.033 2.230 Untitled_1::C4 0.692 1.470 0.032 2.194 Untitled_1::H2 0.162 0.002 0.000 0.165 Untitled_1::C5 0.695 1.491 0.036 2.222 Untitled_1::C6 0.704 1.517 0.039 2.259 Untitled_1::C7 0.697 1.424 0.089 2.210 Untitled_1::C8 0.696 1.442 0.091 2.229 Untitled_1::N1 0.963 2.224 0.030 3.217 Untitled_1::C9 0.697 1.442 0.090 2.230 Untitled_1::C10 0.695 1.422 0.088 2.205 Untitled_1::N2 0.961 2.203 0.029 3.193 Untitled_1::O1 1.276 2.884 0.023 4.183 Untitled_1::O2 1.279 2.879 0.024 4.182 Untitled_1::O3 1.281 2.871 0.025 4.178 Untitled_1::O4 1.278 2.881 0.024 4.183 Untitled_1::C11 0.681 1.456 0.044 2.181 Untitled_1::H3 0.168 0.002 0.000 0.170 Untitled_1::C12 0.699 1.514 0.033 2.246 Untitled_1::H4 0.164 0.003 0.000 0.166 Untitled_1::C13 0.702 1.504 0.034 2.239 Untitled_1::C14 0.690 1.479 0.030 2.199 Untitled_1::H5 0.162 0.002 0.000 0.165 Untitled_1::C15 0.692 1.471 0.031 2.195 Untitled_1::H6 0.165 0.002 0.000 0.167 Untitled_1::C16 0.682 1.471 0.036 2.189 Untitled_1::C17 0.661 1.417 0.033 2.112 Untitled_1::C18 0.663 1.432 0.035 2.129 Untitled_1::H7 0.164 0.002 0.000 0.166 Untitled_1::C19 0.695 1.487 0.032 2.214 Untitled_1::H8 0.166 0.002 0.000 0.168 Untitled_1::C20 0.696 1.497 0.034 2.227 Untitled_1::C21 0.658 1.429 0.038 2.126 Untitled_1::H9 0.166 0.002 0.000 0.169 Untitled_1::C22 0.696 1.482 0.032 2.210 Untitled_1::H10 0.166 0.002 0.000 0.169 Untitled_1::C23 0.697 1.506 0.034 2.236 Untitled_1::C25 0.655 1.279 0.108 2.042 Untitled_1::C26 0.660 1.390 0.057 2.108 Untitled_1::F1 1.471 3.754 0.008 5.232 Untitled_1::F2 1.477 3.729 0.010 5.216 Untitled_1::F3 1.472 3.747 0.008 5.227 Untitled_1::F4 1.483 3.728 0.011 5.222 Untitled_1::F5 1.485 3.735 0.012 5.233 Untitled_1::F6 1.483 3.730 0.011 5.224 Untitled_2::C1 0.701 1.512 0.038 2.251 Untitled_2::H1 0.162 0.002 0.000 0.164 Untitled_2::C2 0.698 1.496 0.037 2.231 Untitled_2::C3 0.693 1.481 0.032 2.206 Untitled_2::C4 0.698 1.486 0.033 2.217 Untitled_2::H2 0.160 0.002 0.000 0.163 Untitled_2::C5 0.700 1.507 0.038 2.244 Untitled_2::C6 0.696 1.493 0.036 2.226 Untitled_2::C7 0.699 1.449 0.092 2.240 Untitled_2::C8 0.695 1.432 0.090 2.217 Untitled_2::N1 0.963 2.221 0.030 3.214 Untitled_2::C9 0.695 1.431 0.090 2.216 Untitled_2::C10 0.696 1.443 0.090 2.229 Untitled_2::N2 0.964 2.219 0.030 3.213 Untitled_2::O1 1.280 2.875 0.024 4.180 Untitled_2::O2 1.279 2.885 0.024 4.188 Untitled_2::O3 1.275 2.885 0.023 4.183 Untitled_2::O4 1.281 2.872 0.025 4.178 Untitled_2::C11 0.683 1.471 0.045 2.199 Untitled_2::H3 0.165 0.002 0.000 0.168 Untitled_2::C12 0.694 1.489 0.032 2.215 Untitled_2::H4 0.163 0.002 0.000 0.166 Untitled_2::C13 0.694 1.482 0.032 2.208 Untitled_2::C14 0.698 1.506 0.033 2.238 Untitled_2::H5 0.166 0.002 0.000 0.168 Untitled_2::C15 0.699 1.502 0.034 2.235 Untitled_2::H6 0.166 0.002 0.000 0.168 Untitled_2::C16 0.685 1.473 0.035 2.194 Untitled_2::C17 0.664 1.437 0.033 2.134 Untitled_2::C18 0.685 1.470 0.035 2.190 Untitled_2::H7 0.165 0.002 0.000 0.167 Untitled_2::C19 0.697 1.494 0.033 2.224 Untitled_2::H8 0.166 0.002 0.000 0.168 Untitled_2::C20 0.697 1.501 0.032 2.230 Untitled_2::C21 0.695 1.487 0.032 2.214 Untitled_2::H9 0.165 0.002 0.000 0.168 Untitled_2::C22 0.695 1.494 0.032 2.221 Untitled_2::H10 0.165 0.002 0.000 0.167 Untitled_2::C23 0.683 1.468 0.045 2.197 Untitled_2::C25 0.657 1.285 0.108 2.049 Untitled_2::C26 0.655 1.281 0.108 2.044 Untitled_2::F1 1.483 3.725 0.011 5.220 Untitled_2::F2 1.483 3.727 0.012 5.221 Untitled_2::F3 1.482 3.729 0.011 5.222 Untitled_2::F4 1.483 3.726 0.011 5.220 Untitled_2::F5 1.483 3.728 0.012 5.224 Untitled_2::F6 1.483 3.731 0.011 5.225 Untitled_3::C1 0.706 1.534 0.040 2.280 Untitled_3::H1 0.160 0.003 0.000 0.162 Untitled_3::C2 0.694 1.494 0.036 2.225 Untitled_3::C3 0.693 1.471 0.031 2.195 Untitled_3::C4 0.710 1.524 0.036 2.270 Untitled_3::H2 0.167 0.003 0.000 0.170 Untitled_3::C5 0.706 1.540 0.040 2.287 Untitled_3::C6 0.694 1.488 0.036 2.218 Untitled_3::C7 0.700 1.461 0.093 2.255 Untitled_3::C8 0.696 1.427 0.089 2.212 Untitled_3::N1 0.964 2.232 0.031 3.228 Untitled_3::C9 0.695 1.419 0.088 2.202 Untitled_3::C10 0.701 1.460 0.093 2.254 Untitled_3::N2 0.964 2.221 0.030 3.215 Untitled_3::O1 1.281 2.882 0.024 4.188 Untitled_3::O2 1.279 2.883 0.024 4.186 Untitled_3::O3 1.277 2.890 0.023 4.190 Untitled_3::O4 1.280 2.881 0.024 4.186 Untitled_3::C11 0.683 1.470 0.045 2.198 Untitled_3::H3 0.165 0.002 0.000 0.168 Untitled_3::C12 0.693 1.494 0.032 2.218 Untitled_3::H4 0.164 0.002 0.000 0.166 Untitled_3::C13 0.693 1.486 0.032 2.212 Untitled_3::C14 0.699 1.507 0.033 2.240 Untitled_3::H5 0.166 0.002 0.000 0.169 Untitled_3::C15 0.701 1.509 0.034 2.245 Untitled_3::H6 0.167 0.002 0.000 0.169 Untitled_3::C16 0.688 1.476 0.036 2.200 Untitled_3::C17 0.662 1.425 0.032 2.119 Untitled_3::C18 0.682 1.459 0.034 2.176 Untitled_3::H7 0.165 0.002 0.000 0.167 Untitled_3::C19 0.695 1.494 0.033 2.222 Untitled_3::H8 0.165 0.002 0.000 0.168 Untitled_3::C20 0.697 1.498 0.033 2.228 Untitled_3::C21 0.695 1.489 0.032 2.217 Untitled_3::H9 0.166 0.002 0.000 0.169 Untitled_3::C22 0.696 1.497 0.032 2.226 Untitled_3::H10 0.165 0.002 0.000 0.168 Untitled_3::C23 0.683 1.475 0.045 2.203 Untitled_3::C25 0.656 1.279 0.107 2.042 Untitled_3::C26 0.654 1.281 0.108 2.043 Untitled_3::F1 1.483 3.730 0.012 5.226 Untitled_3::F2 1.483 3.729 0.011 5.223 Untitled_3::F3 1.484 3.725 0.012 5.221 Untitled_3::F4 1.483 3.729 0.011 5.223 Untitled_3::F5 1.484 3.731 0.012 5.226 Untitled_3::F6 1.484 3.726 0.011 5.221 Untitled_4::C1 0.699 1.509 0.037 2.245 Untitled_4::H1 0.161 0.002 0.000 0.164 Untitled_4::C2 0.696 1.488 0.036 2.220 Untitled_4::C3 0.692 1.475 0.031 2.199 Untitled_4::C4 0.700 1.494 0.034 2.227 Untitled_4::H2 0.163 0.002 0.000 0.166 Untitled_4::C5 0.701 1.509 0.038 2.247 Untitled_4::C6 0.695 1.492 0.036 2.223 Untitled_4::C7 0.659 1.344 0.085 2.088 Untitled_4::C8 0.694 1.431 0.091 2.216 Untitled_4::N1 0.963 2.227 0.031 3.222 Untitled_4::C9 0.696 1.429 0.090 2.215 Untitled_4::C10 0.699 1.442 0.091 2.232 Untitled_4::N2 0.964 2.226 0.030 3.221 Untitled_4::O1 1.279 2.874 0.024 4.177 Untitled_4::O2 1.253 2.946 0.020 4.220 Untitled_4::O3 1.280 2.874 0.024 4.178 Untitled_4::O4 1.278 2.875 0.024 4.178 Untitled_4::C11 0.683 1.471 0.047 2.201 Untitled_4::H3 0.140 0.007 0.001 0.147 Untitled_4::C12 0.696 1.512 0.031 2.240 Untitled_4::H4 0.161 0.002 0.000 0.164 Untitled_4::C13 0.689 1.415 0.056 2.160 Untitled_4::C14 0.695 1.492 0.032 2.219 Untitled_4::H5 0.163 0.002 0.000 0.166 Untitled_4::C15 0.696 1.482 0.032 2.209 Untitled_4::H6 0.165 0.002 0.000 0.167 Untitled_4::C16 0.681 1.470 0.034 2.185 Untitled_4::C17 0.662 1.413 0.031 2.106 Untitled_4::C18 0.686 1.480 0.036 2.202 Untitled_4::H7 0.164 0.002 0.000 0.167 Untitled_4::C19 0.696 1.493 0.033 2.221 Untitled_4::H8 0.165 0.002 0.000 0.167 Untitled_4::C20 0.695 1.495 0.032 2.223 Untitled_4::C21 0.699 1.503 0.034 2.236 Untitled_4::H9 0.167 0.002 0.000 0.170 Untitled_4::C22 0.699 1.510 0.033 2.243 Untitled_4::H10 0.164 0.002 0.000 0.167 Untitled_4::C23 0.685 1.481 0.046 2.212 Untitled_4::C25 0.666 1.290 0.075 2.032 Untitled_4::C26 0.654 1.277 0.108 2.039 Untitled_4::F1 1.483 3.730 0.012 5.225 Untitled_4::F2 1.483 3.731 0.012 5.226 Untitled_4::F3 1.483 3.729 0.012 5.224 Untitled_4::F4 1.483 3.721 0.010 5.215 Untitled_4::F5 1.483 3.727 0.011 5.221 Untitled_4::F6 1.484 3.724 0.011 5.219 Untitled_5::C1 0.701 1.511 0.038 2.250 Untitled_5::H1 0.161 0.002 0.000 0.164 Untitled_5::C2 0.697 1.496 0.036 2.230 Untitled_5::C3 0.694 1.480 0.032 2.206 Untitled_5::C4 0.697 1.493 0.033 2.223 Untitled_5::H2 0.162 0.002 0.000 0.164 Untitled_5::C5 0.701 1.514 0.038 2.253 Untitled_5::C6 0.698 1.502 0.037 2.237 Untitled_5::C7 0.697 1.445 0.091 2.233 Untitled_5::C8 0.695 1.434 0.090 2.220 Untitled_5::N1 0.965 2.226 0.031 3.222 Untitled_5::C9 0.696 1.433 0.089 2.219 Untitled_5::C10 0.697 1.445 0.090 2.232 Untitled_5::N2 0.963 2.219 0.030 3.212 Untitled_5::O1 1.279 2.872 0.024 4.175 Untitled_5::O2 1.279 2.875 0.024 4.177 Untitled_5::O3 1.278 2.879 0.024 4.180 Untitled_5::O4 1.279 2.876 0.024 4.179 Untitled_5::C11 0.684 1.470 0.045 2.199 Untitled_5::H3 0.166 0.002 0.000 0.169 Untitled_5::C12 0.695 1.500 0.032 2.227 Untitled_5::H4 0.164 0.002 0.000 0.166 Untitled_5::C13 0.696 1.492 0.033 2.220 Untitled_5::C14 0.697 1.502 0.032 2.231 Untitled_5::H5 0.164 0.002 0.000 0.166 Untitled_5::C15 0.697 1.494 0.033 2.224 Untitled_5::H6 0.166 0.002 0.000 0.168 Untitled_5::C16 0.683 1.468 0.035 2.185 Untitled_5::C17 0.664 1.438 0.033 2.135 Untitled_5::C18 0.687 1.479 0.036 2.202 Untitled_5::H7 0.167 0.002 0.000 0.169 Untitled_5::C19 0.700 1.498 0.034 2.233 Untitled_5::H8 0.165 0.002 0.000 0.168 Untitled_5::C20 0.699 1.507 0.033 2.238 Untitled_5::C21 0.695 1.490 0.032 2.218 Untitled_5::H9 0.166 0.002 0.000 0.168 Untitled_5::C22 0.696 1.495 0.032 2.223 Untitled_5::H10 0.164 0.002 0.000 0.166 Untitled_5::C23 0.685 1.477 0.046 2.209 Untitled_5::C25 0.658 1.287 0.108 2.053 Untitled_5::C26 0.656 1.290 0.110 2.056 Untitled_5::F1 1.483 3.733 0.012 5.228 Untitled_5::F2 1.485 3.728 0.012 5.226 Untitled_5::F3 1.483 3.732 0.012 5.227 Untitled_5::F4 1.482 3.735 0.011 5.228 Untitled_5::F5 1.483 3.733 0.012 5.228 Untitled_5::F6 1.485 3.733 0.012 5.230 Untitled_6::C1 0.697 1.491 0.036 2.224 Untitled_6::H1 0.160 0.002 0.000 0.163 Untitled_6::C2 0.701 1.508 0.038 2.248 Untitled_6::C3 0.698 1.490 0.033 2.220 Untitled_6::C4 0.693 1.475 0.032 2.200 Untitled_6::H2 0.162 0.002 0.000 0.165 Untitled_6::C5 0.696 1.494 0.036 2.226 Untitled_6::C6 0.701 1.507 0.038 2.246 Untitled_6::C7 0.696 1.424 0.088 2.209 Untitled_6::C8 0.698 1.442 0.091 2.232 Untitled_6::N1 0.969 2.175 0.027 3.172 Untitled_6::C9 0.698 1.442 0.091 2.230 Untitled_6::C10 0.695 1.429 0.089 2.213 Untitled_6::N2 0.964 2.217 0.030 3.210 Untitled_6::O1 1.280 2.880 0.024 4.184 Untitled_6::O2 1.279 2.874 0.024 4.177 Untitled_6::O3 1.278 2.878 0.024 4.180 Untitled_6::O4 1.280 2.875 0.024 4.178 Untitled_6::C11 0.683 1.471 0.046 2.200 Untitled_6::H3 0.166 0.002 0.000 0.169 Untitled_6::C12 0.699 1.509 0.033 2.241 Untitled_6::H4 0.166 0.003 0.000 0.168 Untitled_6::C13 0.698 1.498 0.033 2.229 Untitled_6::C14 0.693 1.496 0.032 2.221 Untitled_6::H5 0.165 0.002 0.000 0.167 Untitled_6::C15 0.697 1.492 0.033 2.222 Untitled_6::H6 0.165 0.002 0.000 0.167 Untitled_6::C16 0.686 1.474 0.035 2.195 Untitled_6::C17 0.665 1.434 0.032 2.131 Untitled_6::C18 0.685 1.472 0.035 2.193 Untitled_6::H7 0.166 0.002 0.000 0.169 Untitled_6::C19 0.702 1.516 0.034 2.253 Untitled_6::H8 0.166 0.003 0.000 0.168 Untitled_6::C20 0.699 1.515 0.034 2.247 Untitled_6::C21 0.697 1.491 0.033 2.220 Untitled_6::H9 0.167 0.002 0.000 0.170 Untitled_6::C22 0.694 1.496 0.032 2.223 Untitled_6::H10 0.165 0.002 0.000 0.167 Untitled_6::C23 0.685 1.484 0.047 2.215 Untitled_6::C25 0.656 1.292 0.099 2.048 Untitled_6::C26 0.656 1.296 0.111 2.063 Untitled_6::F1 1.483 3.733 0.012 5.228 Untitled_6::F2 1.483 3.730 0.012 5.225 Untitled_6::F3 1.483 3.737 0.012 5.231 Untitled_6::F4 1.483 3.724 0.011 5.218 Untitled_6::F5 1.483 3.731 0.010 5.224 Untitled_6::F6 1.483 3.727 0.011 5.220 H_head 0.166 0.002 0.000 0.168 H_tail 0.143 0.007 0.001 0.151 Analysis of the electronic structure: The system is a semiconductor with an indirect gap of 1.354 eV. The valence band (#559) maximum is located near (0.50 0.00 0.00), at -0.247 eV with respect to the Fermi level. The conduction band (#560) minimum is located near (0.50 0.50 0.50), at 1.107 eV with respect to the Fermi level. The center of the gap is located at 0.430197 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. The optical spectra are calculated on a grid of 3000 energy points up to 70.5141 eV. Wavelength (nm) n_x k_x a_x R_x T_x A_x E_x 100 1.54390 0.66394 0.08338 0.10657 0.00000 0.89343 0.89343 105 1.58417 0.60868 0.07282 0.10098 0.00000 0.89902 0.89902 110 1.60754 0.54832 0.06263 0.09433 0.00000 0.90567 0.90567 115 1.64419 0.50276 0.05491 0.09217 0.00000 0.90783 0.90783 120 1.64811 0.43468 0.04551 0.08457 0.00000 0.91543 0.91543 125 1.67582 0.37550 0.03773 0.08187 0.00000 0.91813 0.91813 130 1.65493 0.29917 0.02890 0.07263 0.00000 0.92737 0.92737 135 1.61265 0.25794 0.02399 0.06411 0.00000 0.93589 0.93589 140 1.57661 0.22765 0.02042 0.05744 0.00000 0.94256 0.94256 145 1.54303 0.22262 0.01928 0.05286 0.00000 0.94714 0.94714 150 1.51974 0.21107 0.01767 0.04922 0.00000 0.95078 0.95078 155 1.48907 0.21913 0.01776 0.04600 0.00000 0.95400 0.95400 160 1.49398 0.23565 0.01849 0.04773 0.00000 0.95227 0.95227 165 1.48946 0.22471 0.01710 0.04643 0.00000 0.95357 0.95357 170 1.49852 0.22265 0.01645 0.04738 0.00000 0.95262 0.95262 175 1.48617 0.18948 0.01359 0.04379 0.00000 0.95620 0.95620 180 1.45792 0.16920 0.01180 0.03926 0.00001 0.96073 0.96073 185 1.42063 0.16493 0.01120 0.03468 0.00001 0.96531 0.96531 190 1.38322 0.17821 0.01178 0.03127 0.00001 0.96872 0.96872 195 1.35860 0.20015 0.01289 0.03010 0.00000 0.96990 0.96990 200 1.35494 0.22779 0.01429 0.03178 0.00000 0.96822 0.96822 205 1.36048 0.22319 0.01367 0.03198 0.00000 0.96802 0.96802 210 1.33316 0.20571 0.01230 0.02795 0.00000 0.97205 0.97205 215 1.27702 0.20219 0.01181 0.02251 0.00001 0.97748 0.97748 220 1.21209 0.23323 0.01332 0.02009 0.00000 0.97991 0.97991 225 1.14826 0.29591 0.01652 0.02329 0.00000 0.97671 0.97671 230 1.11303 0.40650 0.02218 0.03845 0.00000 0.96155 0.96155 235 1.12361 0.51000 0.02726 0.05773 0.00000 0.94227 0.94227 240 1.16432 0.60872 0.03187 0.07865 0.00000 0.92135 0.92135 245 1.24300 0.70708 0.03623 0.10107 0.00000 0.89893 0.89893 250 1.36204 0.75068 0.03769 0.11308 0.00000 0.88692 0.88692 255 1.45289 0.73156 0.03603 0.11299 0.00000 0.88701 0.88701 260 1.49596 0.71304 0.03444 0.11196 0.00000 0.88804 0.88804 265 1.54448 0.71184 0.03370 0.11505 0.00000 0.88495 0.88495 270 1.57953 0.70470 0.03275 0.11642 0.00000 0.88358 0.88358 275 1.61536 0.72735 0.03322 0.12318 0.00000 0.87682 0.87682 280 1.71628 0.74049 0.03318 0.13390 0.00000 0.86610 0.86610 285 1.80796 0.69111 0.03047 0.13518 0.00000 0.86482 0.86482 290 1.86516 0.59052 0.02557 0.12821 0.00000 0.87179 0.87179 295 1.85773 0.50131 0.02134 0.11725 0.00000 0.88275 0.88275 300 1.82508 0.45256 0.01895 0.10818 0.00000 0.89182 0.89182 305 1.80357 0.42706 0.01757 0.10297 0.00000 0.89703 0.89703 310 1.78869 0.40745 0.01651 0.09922 0.00000 0.90078 0.90078 315 1.77544 0.39093 0.01559 0.09600 0.00000 0.90400 0.90400 320 1.76250 0.36988 0.01451 0.09246 0.00000 0.90754 0.90754 325 1.73090 0.34612 0.01336 0.08631 0.00000 0.91369 0.91369 330 1.68664 0.34619 0.01317 0.08059 0.00000 0.91941 0.91941 335 1.64728 0.37383 0.01402 0.07817 0.00000 0.92183 0.92183 340 1.62593 0.42016 0.01552 0.08036 0.00000 0.91964 0.91964 345 1.62683 0.47695 0.01735 0.08704 0.00000 0.91296 0.91296 350 1.65646 0.53952 0.01933 0.09826 0.00000 0.90174 0.90174 355 1.71694 0.58500 0.02068 0.11085 0.00000 0.88915 0.88915 360 1.80541 0.59134 0.02062 0.12146 0.00000 0.87854 0.87854 365 1.88134 0.54270 0.01867 0.12462 0.00000 0.87538 0.87538 370 1.90874 0.46977 0.01593 0.12054 0.00000 0.87946 0.87946 375 1.89530 0.41267 0.01380 0.11363 0.00000 0.88637 0.88637 380 1.87225 0.38606 0.01276 0.10833 0.00000 0.89167 0.89167 385 1.84368 0.37337 0.01216 0.10348 0.00000 0.89652 0.89652 390 1.82173 0.37508 0.01207 0.10070 0.00001 0.89930 0.89930 395 1.80340 0.38776 0.01232 0.09936 0.00000 0.90064 0.90064 400 1.79235 0.41068 0.01289 0.09999 0.00000 0.90001 0.90001 405 1.79176 0.44194 0.01369 0.10291 0.00000 0.89709 0.89709 410 1.80506 0.47977 0.01467 0.10845 0.00000 0.89155 0.89155 415 1.82914 0.51297 0.01553 0.11499 0.00000 0.88501 0.88501 420 1.88351 0.55194 0.01649 0.12591 0.00000 0.87409 0.87409 425 1.94923 0.56869 0.01681 0.13573 0.00000 0.86427 0.86427 430 2.04748 0.55078 0.01606 0.14604 0.00000 0.85396 0.85396 435 2.11733 0.50037 0.01443 0.15036 0.00000 0.84964 0.84964 440 2.16229 0.42834 0.01222 0.15067 0.00000 0.84932 0.84932 445 2.17794 0.35205 0.00993 0.14785 0.00004 0.85211 0.85212 450 2.17087 0.28454 0.00793 0.14325 0.00031 0.85644 0.85649 455 2.15065 0.23052 0.00635 0.13799 0.00150 0.86051 0.86072 460 2.12486 0.18977 0.00517 0.13278 0.00493 0.86229 0.86294 465 2.10458 0.16645 0.00450 0.12909 0.00972 0.86119 0.86243 470 2.07862 0.14308 0.00382 0.12464 0.01922 0.85614 0.85849 475 2.06074 0.12988 0.00344 0.12169 0.02829 0.85003 0.85337 480 2.03951 0.11614 0.00304 0.11825 0.04238 0.83937 0.84417 485 2.02546 0.10772 0.00279 0.11600 0.05432 0.82968 0.83564 490 2.00849 0.09805 0.00251 0.11331 0.07220 0.81449 0.82207 495 1.99674 0.09178 0.00233 0.11146 0.08682 0.80172 0.81055 500 1.98572 0.08635 0.00217 0.10974 0.10191 0.78835 0.79837 505 1.97548 0.08171 0.00203 0.10815 0.11695 0.77490 0.78605 510 1.96609 0.07764 0.00191 0.10670 0.13203 0.76127 0.77347 515 1.95751 0.07394 0.00180 0.10538 0.14740 0.74723 0.76043 520 1.94957 0.07042 0.00170 0.10415 0.16358 0.73226 0.74646 525 1.94208 0.06694 0.00160 0.10300 0.18101 0.71600 0.73119 530 1.93488 0.06358 0.00151 0.10189 0.19939 0.69872 0.71489 535 1.92786 0.06044 0.00142 0.10081 0.21818 0.68101 0.69809 540 1.92107 0.05763 0.00134 0.09978 0.23652 0.66370 0.68157 545 1.91670 0.05596 0.00129 0.09911 0.24823 0.65266 0.67098 550 1.91045 0.05370 0.00122 0.09816 0.26513 0.63671 0.65563 555 1.90655 0.05232 0.00118 0.09757 0.27605 0.62637 0.64564 560 1.90106 0.05037 0.00113 0.09674 0.29229 0.61097 0.63072 565 1.89598 0.04839 0.00107 0.09597 0.30931 0.59472 0.61491 570 1.89274 0.04703 0.00103 0.09548 0.32134 0.58317 0.60365 575 1.88959 0.04564 0.00100 0.09500 0.33395 0.57105 0.59180 580 1.88494 0.04348 0.00094 0.09430 0.35402 0.55168 0.57280 585 1.88188 0.04203 0.00090 0.09383 0.36787 0.53830 0.55961 590 1.87877 0.04062 0.00086 0.09336 0.38183 0.52480 0.54628 595 1.87416 0.03867 0.00081 0.09267 0.40200 0.50533 0.52697 600 1.87115 0.03749 0.00078 0.09222 0.41481 0.49298 0.51466 605 1.86824 0.03640 0.00075 0.09178 0.42703 0.48119 0.50289 610 1.86543 0.03538 0.00073 0.09136 0.43881 0.46983 0.49152 615 1.86276 0.03441 0.00070 0.09096 0.45029 0.45875 0.48040 620 1.86022 0.03344 0.00068 0.09058 0.46197 0.44746 0.46904 625 1.85778 0.03239 0.00065 0.09021 0.47447 0.43532 0.45681 630 1.85544 0.03131 0.00062 0.08986 0.48756 0.42258 0.44395 635 1.85314 0.03017 0.00060 0.08951 0.50137 0.40912 0.43033 640 1.85079 0.02893 0.00057 0.08916 0.51636 0.39448 0.41548 645 1.84843 0.02767 0.00054 0.08881 0.53178 0.37942 0.40015 650 1.84605 0.02643 0.00051 0.08845 0.54724 0.36432 0.38475 655 1.84361 0.02519 0.00048 0.08808 0.56301 0.34891 0.36897 660 1.84113 0.02399 0.00046 0.08771 0.57858 0.33370 0.35336 665 1.83862 0.02284 0.00043 0.08734 0.59366 0.31900 0.33822 670 1.83735 0.02229 0.00042 0.08715 0.60107 0.31178 0.33076 675 1.83484 0.02126 0.00040 0.08678 0.61516 0.29806 0.31657 680 1.83231 0.02030 0.00037 0.08640 0.62850 0.28510 0.30311 685 1.82980 0.01942 0.00035 0.08603 0.64103 0.27294 0.29046 690 1.82856 0.01900 0.00035 0.08585 0.64702 0.26713 0.28441 695 1.82609 0.01822 0.00033 0.08548 0.65838 0.25614 0.27293 700 1.82488 0.01786 0.00032 0.08530 0.66376 0.25094 0.26750 705 1.82248 0.01718 0.00031 0.08495 0.67401 0.24104 0.25713 710 1.82013 0.01656 0.00029 0.08460 0.68351 0.23188 0.24752 715 1.81895 0.01628 0.00029 0.08443 0.68797 0.22760 0.24302 720 1.81666 0.01577 0.00027 0.08409 0.69615 0.21976 0.23477 725 1.81552 0.01553 0.00027 0.08393 0.70006 0.21601 0.23081 730 1.81332 0.01508 0.00026 0.08360 0.70744 0.20896 0.22337 735 1.81223 0.01487 0.00025 0.08344 0.71102 0.20554 0.21976 740 1.81011 0.01447 0.00024 0.08313 0.71770 0.19916 0.21303 745 1.80906 0.01429 0.00024 0.08298 0.72087 0.19616 0.20985 750 1.80701 0.01397 0.00023 0.08268 0.72659 0.19074 0.20410 755 1.80600 0.01383 0.00023 0.08253 0.72922 0.18825 0.20146 760 1.80501 0.01370 0.00023 0.08239 0.73170 0.18592 0.19899 765 1.80308 0.01346 0.00022 0.08210 0.73647 0.18143 0.19422 770 1.80213 0.01334 0.00022 0.08196 0.73875 0.17929 0.19195 775 1.80121 0.01324 0.00021 0.08183 0.74085 0.17732 0.18985 780 1.79940 0.01308 0.00021 0.08157 0.74458 0.17386 0.18617 Wavelength (nm) n_y k_y a_y R_y T_y A_y E_y 100 1.52375 0.68804 0.08641 0.10927 0.00000 0.89073 0.89073 105 1.56661 0.62504 0.07477 0.10199 0.00000 0.89801 0.89801 110 1.60650 0.58446 0.06676 0.09942 0.00000 0.90058 0.90058 115 1.66747 0.51464 0.05621 0.09625 0.00000 0.90375 0.90375 120 1.65102 0.42316 0.04430 0.08365 0.00000 0.91635 0.91635 125 1.64277 0.36435 0.03661 0.07670 0.00000 0.92330 0.92330 130 1.62072 0.31693 0.03061 0.06970 0.00000 0.93030 0.93030 135 1.59284 0.27744 0.02581 0.06301 0.00000 0.93699 0.93699 140 1.55377 0.25301 0.02269 0.05628 0.00000 0.94372 0.94372 145 1.51988 0.24280 0.02102 0.05137 0.00000 0.94863 0.94863 150 1.49696 0.23984 0.02008 0.04839 0.00000 0.95161 0.95161 155 1.45245 0.26232 0.02125 0.04496 0.00000 0.95504 0.95504 160 1.49284 0.28545 0.02240 0.05152 0.00000 0.94848 0.94848 165 1.49937 0.24907 0.01895 0.04936 0.00000 0.95064 0.95064 170 1.48850 0.21848 0.01614 0.04589 0.00000 0.95411 0.95411 175 1.44850 0.19220 0.01379 0.03947 0.00000 0.96053 0.96053 180 1.39902 0.19273 0.01344 0.03390 0.00000 0.96610 0.96610 185 1.36371 0.21192 0.01439 0.03146 0.00000 0.96854 0.96854 190 1.34419 0.24021 0.01588 0.03173 0.00000 0.96827 0.96827 195 1.33293 0.25570 0.01647 0.03199 0.00000 0.96801 0.96801 200 1.31520 0.26709 0.01676 0.03143 0.00000 0.96857 0.96857 205 1.30688 0.28361 0.01737 0.03232 0.00000 0.96768 0.96768 210 1.29100 0.27909 0.01669 0.03052 0.00000 0.96948 0.96948 215 1.24280 0.27776 0.01622 0.02665 0.00000 0.97335 0.97335 220 1.18181 0.30172 0.01723 0.02558 0.00000 0.97442 0.97442 225 1.11014 0.36019 0.02011 0.03096 0.00000 0.96904 0.96904 230 1.04838 0.47855 0.02612 0.05228 0.00000 0.94772 0.94772 235 1.07209 0.60941 0.03258 0.08072 0.00000 0.91928 0.91928 240 1.10516 0.69971 0.03663 0.10173 0.00000 0.89827 0.89827 245 1.17077 0.82505 0.04227 0.13163 0.00000 0.86837 0.86837 250 1.28487 0.88437 0.04440 0.14381 0.00000 0.85619 0.85619 255 1.35904 0.92466 0.04554 0.15325 0.00000 0.84675 0.84675 260 1.47120 0.97099 0.04690 0.16523 0.00000 0.83477 0.83477 265 1.59570 0.96893 0.04587 0.16853 0.00000 0.83147 0.83147 270 1.70070 0.94067 0.04371 0.16822 0.00000 0.83178 0.83178 275 1.79070 0.89701 0.04097 0.16640 0.00000 0.83360 0.83360 280 1.87767 0.82131 0.03680 0.16134 0.00000 0.83866 0.83866 285 1.92881 0.73600 0.03245 0.15400 0.00000 0.84600 0.84600 290 1.94468 0.62954 0.02725 0.14213 0.00000 0.85787 0.85787 295 1.92109 0.54189 0.02307 0.12939 0.00000 0.87061 0.87061 300 1.86698 0.48543 0.02032 0.11677 0.00000 0.88323 0.88323 305 1.81558 0.46647 0.01919 0.10838 0.00000 0.89162 0.89162 310 1.78164 0.46123 0.01869 0.10361 0.00000 0.89639 0.89639 315 1.74801 0.45807 0.01827 0.09912 0.00000 0.90088 0.90088 320 1.70587 0.46832 0.01838 0.09516 0.00000 0.90484 0.90484 325 1.66775 0.50505 0.01950 0.09509 0.00000 0.90491 0.90491 330 1.65246 0.55472 0.02111 0.09988 0.00000 0.90012 0.90012 335 1.65838 0.61029 0.02288 0.10833 0.00000 0.89167 0.89167 340 1.68547 0.66462 0.02455 0.11911 0.00000 0.88089 0.88089 345 1.73220 0.71123 0.02588 0.13072 0.00000 0.86928 0.86928 350 1.79702 0.74488 0.02669 0.14205 0.00000 0.85795 0.85795 355 1.86574 0.75587 0.02672 0.15037 0.00000 0.84963 0.84963 360 1.93729 0.74181 0.02587 0.15568 0.00000 0.84432 0.84432 365 1.99585 0.70450 0.02423 0.15711 0.00000 0.84289 0.84289 370 2.03245 0.65841 0.02233 0.15572 0.00000 0.84428 0.84428 375 2.05236 0.61654 0.02062 0.15341 0.00000 0.84659 0.84659 380 2.06213 0.58746 0.01941 0.15154 0.00000 0.84846 0.84846 385 2.07018 0.55916 0.01821 0.14971 0.00000 0.85029 0.85029 390 2.07590 0.54042 0.01739 0.14863 0.00000 0.85137 0.85137 395 2.08234 0.52578 0.01671 0.14809 0.00000 0.85191 0.85191 400 2.09168 0.51460 0.01615 0.14828 0.00000 0.85172 0.85172 405 2.10574 0.50443 0.01563 0.14920 0.00000 0.85080 0.85080 410 2.12396 0.49243 0.01506 0.15055 0.00000 0.84945 0.84945 415 2.14077 0.48156 0.01457 0.15186 0.00000 0.84814 0.84814 420 2.16749 0.46581 0.01391 0.15415 0.00000 0.84585 0.84585 425 2.19505 0.44637 0.01319 0.15637 0.00000 0.84363 0.84363 430 2.23025 0.40446 0.01179 0.15825 0.00001 0.84175 0.84175 435 2.24847 0.35749 0.01031 0.15790 0.00003 0.84207 0.84207 440 2.25175 0.30582 0.00872 0.15565 0.00014 0.84421 0.84423 445 2.24106 0.25780 0.00727 0.15199 0.00059 0.84742 0.84751 450 2.22123 0.21806 0.00608 0.14764 0.00195 0.85041 0.85070 455 2.19697 0.18728 0.00516 0.14312 0.00491 0.85197 0.85267 460 2.17169 0.16479 0.00449 0.13880 0.00967 0.85154 0.85287 465 2.15337 0.15259 0.00412 0.13580 0.01402 0.85018 0.85205 470 2.13136 0.14144 0.00377 0.13231 0.01990 0.84779 0.85037 475 2.11741 0.13576 0.00359 0.13013 0.02398 0.84589 0.84893 480 2.10258 0.12969 0.00339 0.12782 0.02942 0.84277 0.84642 485 2.09378 0.12494 0.00324 0.12642 0.03437 0.83921 0.84341 490 2.08343 0.11742 0.00300 0.12473 0.04343 0.83183 0.83702 495 2.07567 0.11121 0.00282 0.12346 0.05236 0.82418 0.83031 500 2.06755 0.10507 0.00264 0.12214 0.06281 0.81504 0.82223 505 2.05925 0.09944 0.00247 0.12081 0.07419 0.80499 0.81328 510 2.05107 0.09443 0.00233 0.11952 0.08606 0.79442 0.80381 515 2.04320 0.08996 0.00219 0.11828 0.09829 0.78343 0.79390 520 2.03568 0.08586 0.00207 0.11710 0.11102 0.77188 0.78341 525 2.02848 0.08203 0.00196 0.11598 0.12434 0.75968 0.77228 530 2.02156 0.07842 0.00186 0.11490 0.13829 0.74681 0.76046 535 2.01487 0.07506 0.00176 0.11386 0.15262 0.73352 0.74819 540 2.00842 0.07194 0.00167 0.11287 0.16725 0.71989 0.73554 545 2.00427 0.06998 0.00161 0.11222 0.17709 0.71068 0.72696 550 1.99826 0.06725 0.00153 0.11130 0.19183 0.69687 0.71403 555 1.99447 0.06553 0.00148 0.11072 0.20171 0.68757 0.70529 560 1.98901 0.06297 0.00141 0.10988 0.21718 0.67294 0.69148 565 1.98382 0.06041 0.00134 0.10908 0.23353 0.65739 0.67674 570 1.98044 0.05865 0.00129 0.10856 0.24526 0.64618 0.66607 575 1.97708 0.05686 0.00124 0.10804 0.25760 0.63435 0.65479 580 1.97199 0.05420 0.00117 0.10726 0.27682 0.61592 0.63711 585 1.96857 0.05253 0.00113 0.10673 0.28955 0.60371 0.62535 590 1.96510 0.05096 0.00108 0.10621 0.30204 0.59176 0.61379 595 1.95998 0.04891 0.00103 0.10543 0.31953 0.57504 0.59754 600 1.95667 0.04774 0.00100 0.10493 0.33017 0.56491 0.58765 605 1.95351 0.04671 0.00097 0.10445 0.34001 0.55554 0.57848 610 1.95052 0.04576 0.00094 0.10400 0.34951 0.54650 0.56960 615 1.94774 0.04484 0.00092 0.10358 0.35889 0.53754 0.56079 620 1.94515 0.04390 0.00089 0.10319 0.36852 0.52829 0.55168 625 1.94269 0.04289 0.00086 0.10281 0.37888 0.51830 0.54183 630 1.94035 0.04180 0.00083 0.10246 0.39003 0.50751 0.53116 635 1.93810 0.04061 0.00080 0.10212 0.40217 0.49571 0.51948 640 1.93585 0.03928 0.00077 0.10177 0.41560 0.48263 0.50648 645 1.93358 0.03785 0.00074 0.10143 0.43018 0.46839 0.49230 650 1.93125 0.03635 0.00070 0.10107 0.44566 0.45327 0.47718 655 1.92882 0.03481 0.00067 0.10070 0.46183 0.43747 0.46133 660 1.92629 0.03330 0.00063 0.10031 0.47810 0.42158 0.44532 665 1.92367 0.03184 0.00060 0.09992 0.49425 0.40583 0.42939 670 1.92231 0.03112 0.00058 0.09971 0.50237 0.39792 0.42137 675 1.91955 0.02977 0.00055 0.09930 0.51789 0.38282 0.40600 680 1.91673 0.02857 0.00053 0.09887 0.53228 0.36885 0.39173 685 1.91391 0.02754 0.00050 0.09845 0.54510 0.35646 0.37902 690 1.91250 0.02709 0.00049 0.09824 0.55091 0.35086 0.37326 695 1.90975 0.02631 0.00047 0.09783 0.56134 0.34084 0.36293 700 1.90841 0.02598 0.00047 0.09763 0.56598 0.33640 0.35834 705 1.90582 0.02543 0.00045 0.09724 0.57421 0.32855 0.35021 710 1.90340 0.02498 0.00044 0.09688 0.58133 0.32179 0.34319 715 1.90224 0.02478 0.00043 0.09671 0.58467 0.31862 0.33990 720 1.90010 0.02439 0.00042 0.09639 0.59113 0.31248 0.33351 725 1.89909 0.02419 0.00042 0.09624 0.59452 0.30924 0.33014 730 1.89720 0.02372 0.00041 0.09596 0.60178 0.30226 0.32288 735 1.89628 0.02344 0.00040 0.09582 0.60588 0.29830 0.31877 740 1.89452 0.02280 0.00039 0.09556 0.61492 0.28952 0.30963 745 1.89365 0.02243 0.00038 0.09543 0.62001 0.28456 0.30447 750 1.89192 0.02162 0.00036 0.09517 0.63088 0.27395 0.29342 755 1.89103 0.02118 0.00035 0.09504 0.63671 0.26826 0.28748 760 1.89012 0.02073 0.00034 0.09490 0.64263 0.26247 0.28143 765 1.88826 0.01980 0.00032 0.09462 0.65476 0.25061 0.26902 770 1.88730 0.01934 0.00031 0.09448 0.66084 0.24468 0.26280 775 1.88633 0.01890 0.00031 0.09434 0.66674 0.23892 0.25676 780 1.88431 0.01804 0.00029 0.09404 0.67826 0.22771 0.24495 Wavelength (nm) n_z k_z a_z R_z T_z A_z E_z 100 1.53623 0.69622 0.08744 0.11164 0.00000 0.88836 0.88836 105 1.56371 0.63592 0.07608 0.10351 0.00000 0.89649 0.89649 110 1.60615 0.58286 0.06658 0.09915 0.00000 0.90085 0.90085 115 1.63718 0.51794 0.05657 0.09335 0.00000 0.90665 0.90665 120 1.63973 0.44832 0.04694 0.08512 0.00000 0.91488 0.91488 125 1.65094 0.39207 0.03940 0.08041 0.00000 0.91959 0.91959 130 1.62884 0.32568 0.03146 0.07147 0.00000 0.92853 0.92853 135 1.59208 0.28186 0.02622 0.06325 0.00000 0.93675 0.93675 140 1.55007 0.24516 0.02199 0.05526 0.00000 0.94474 0.94474 145 1.49982 0.23326 0.02020 0.04826 0.00000 0.95174 0.95174 150 1.45505 0.23380 0.01957 0.04303 0.00000 0.95697 0.95697 155 1.41738 0.26807 0.02172 0.04160 0.00000 0.95840 0.95840 160 1.42579 0.29902 0.02347 0.04532 0.00000 0.95468 0.95468 165 1.44012 0.28961 0.02204 0.04597 0.00000 0.95403 0.95403 170 1.42288 0.28175 0.02081 0.04340 0.00000 0.95660 0.95660 175 1.41694 0.27824 0.01996 0.04245 0.00000 0.95755 0.95755 180 1.39397 0.26405 0.01842 0.03878 0.00000 0.96122 0.96122 185 1.35779 0.25512 0.01733 0.03433 0.00000 0.96567 0.96567 190 1.31764 0.27271 0.01802 0.03218 0.00000 0.96782 0.96782 195 1.27661 0.29693 0.01913 0.03124 0.00000 0.96876 0.96876 200 1.24224 0.35376 0.02220 0.03568 0.00000 0.96432 0.96432 205 1.27343 0.39272 0.02405 0.04302 0.00000 0.95698 0.95698 210 1.25780 0.36914 0.02208 0.03873 0.00000 0.96127 0.96127 215 1.17593 0.38472 0.02246 0.03665 0.00000 0.96335 0.96335 220 1.10835 0.47446 0.02710 0.05072 0.00000 0.94928 0.94928 225 1.09440 0.60967 0.03405 0.07999 0.00000 0.92001 0.92001 230 1.14753 0.72133 0.03937 0.10562 0.00000 0.89438 0.89438 235 1.22329 0.82209 0.04395 0.12915 0.00000 0.87085 0.87085 240 1.34508 0.84834 0.04441 0.13487 0.00000 0.86513 0.86513 245 1.40774 0.83446 0.04275 0.13284 0.00000 0.86716 0.86716 250 1.44230 0.84278 0.04231 0.13571 0.00000 0.86429 0.86429 255 1.48438 0.86297 0.04250 0.14159 0.00000 0.85841 0.85841 260 1.53614 0.87774 0.04239 0.14688 0.00000 0.85312 0.85312 265 1.58176 0.88014 0.04167 0.14961 0.00000 0.85039 0.85039 270 1.60969 0.90735 0.04216 0.15654 0.00000 0.84346 0.84346 275 1.67902 0.96387 0.04403 0.17149 0.00000 0.82851 0.82851 280 1.83114 0.97246 0.04357 0.18262 0.00000 0.81738 0.81738 285 1.95063 0.90276 0.03980 0.18051 0.00000 0.81949 0.81949 290 2.03145 0.76969 0.03332 0.16932 0.00000 0.83068 0.83068 295 2.02985 0.63583 0.02707 0.15284 0.00000 0.84716 0.84716 300 1.97017 0.53870 0.02255 0.13514 0.00000 0.86486 0.86486 305 1.88756 0.49507 0.02037 0.12034 0.00000 0.87966 0.87966 310 1.82188 0.50034 0.02027 0.11272 0.00000 0.88728 0.88728 315 1.78237 0.52686 0.02101 0.11094 0.00000 0.88906 0.88906 320 1.75973 0.55226 0.02167 0.11137 0.00000 0.88863 0.88863 325 1.73613 0.58270 0.02250 0.11263 0.00000 0.88737 0.88737 330 1.72067 0.62522 0.02379 0.11681 0.00000 0.88319 0.88319 335 1.71795 0.68202 0.02557 0.12488 0.00000 0.87512 0.87512 340 1.73682 0.75773 0.02799 0.13852 0.00000 0.86148 0.86148 345 1.80755 0.84355 0.03069 0.15868 0.00000 0.84132 0.84132 350 1.93963 0.88374 0.03166 0.17659 0.00000 0.82341 0.82341 355 2.05774 0.85052 0.03007 0.18288 0.00000 0.81712 0.81712 360 2.13778 0.77372 0.02698 0.18127 0.00000 0.81873 0.81873 365 2.17091 0.68905 0.02370 0.17530 0.00000 0.82470 0.82470 370 2.17189 0.62043 0.02104 0.16832 0.00000 0.83168 0.83168 375 2.15843 0.57259 0.01915 0.16206 0.00000 0.83794 0.83794 380 2.14271 0.54767 0.01810 0.15779 0.00000 0.84221 0.84221 385 2.12582 0.53694 0.01749 0.15466 0.00000 0.84534 0.84534 390 2.12266 0.54166 0.01743 0.15469 0.00000 0.84531 0.84531 395 2.13585 0.54965 0.01746 0.15710 0.00000 0.84290 0.84290 400 2.16284 0.54999 0.01726 0.16056 0.00000 0.83944 0.83944 405 2.19507 0.53807 0.01667 0.16362 0.00000 0.83638 0.83638 410 2.22605 0.51608 0.01578 0.16578 0.00000 0.83422 0.83422 415 2.24860 0.49384 0.01495 0.16697 0.00000 0.83302 0.83302 420 2.27537 0.46142 0.01378 0.16813 0.00000 0.83187 0.83187 425 2.29624 0.43012 0.01271 0.16880 0.00000 0.83120 0.83120 430 2.31795 0.38056 0.01109 0.16872 0.00001 0.83127 0.83127 435 2.32599 0.33353 0.00962 0.16732 0.00006 0.83263 0.83264 440 2.32219 0.28479 0.00812 0.16453 0.00025 0.83522 0.83526 445 2.30737 0.24019 0.00677 0.16068 0.00096 0.83836 0.83851 450 2.28533 0.20330 0.00567 0.15629 0.00291 0.84079 0.84125 455 2.26004 0.17450 0.00481 0.15182 0.00691 0.84127 0.84231 460 2.23447 0.15289 0.00417 0.14757 0.01323 0.83920 0.84113 465 2.21606 0.14040 0.00379 0.14461 0.01929 0.83610 0.83884 470 2.19319 0.12753 0.00340 0.14100 0.02856 0.83045 0.83436 475 2.17736 0.12005 0.00318 0.13854 0.03598 0.82549 0.83029 480 2.15808 0.11220 0.00293 0.13556 0.04606 0.81838 0.82434 485 2.14494 0.10751 0.00278 0.13355 0.05353 0.81292 0.81968 490 2.12901 0.10242 0.00262 0.13112 0.06327 0.80560 0.81337 495 2.11807 0.09930 0.00252 0.12946 0.07030 0.80024 0.80869 500 2.10789 0.09670 0.00243 0.12792 0.07698 0.79510 0.80418 505 2.09849 0.09460 0.00235 0.12650 0.08313 0.79037 0.80000 510 2.08989 0.09294 0.00229 0.12521 0.08871 0.78608 0.79619 515 2.08217 0.09159 0.00223 0.12405 0.09384 0.78211 0.79264 520 2.07535 0.09037 0.00218 0.12302 0.09891 0.77806 0.78901 525 2.06936 0.08907 0.00213 0.12212 0.10437 0.77351 0.78491 530 2.06410 0.08748 0.00207 0.12132 0.11080 0.76788 0.77981 535 2.05933 0.08547 0.00200 0.12058 0.11868 0.76073 0.77332 540 2.05476 0.08299 0.00193 0.11987 0.12839 0.75174 0.76512 545 2.05170 0.08115 0.00187 0.11939 0.13582 0.74479 0.75876 550 2.04696 0.07824 0.00178 0.11865 0.14807 0.73328 0.74819 555 2.04370 0.07631 0.00173 0.11814 0.15672 0.72514 0.74069 560 2.03870 0.07353 0.00165 0.11736 0.17000 0.71264 0.72912 565 2.03368 0.07103 0.00157 0.11658 0.18302 0.70040 0.71773 570 2.03036 0.06951 0.00153 0.11607 0.19148 0.69244 0.71030 575 2.02713 0.06813 0.00149 0.11558 0.19968 0.68474 0.70309 580 2.02247 0.06629 0.00143 0.11486 0.21134 0.67380 0.69280 585 2.01954 0.06524 0.00140 0.11442 0.21856 0.66702 0.68640 590 2.01680 0.06428 0.00137 0.11400 0.22550 0.66049 0.68023 595 2.01318 0.06293 0.00132 0.11345 0.23572 0.65083 0.67108 600 2.01110 0.06198 0.00129 0.11313 0.24296 0.64391 0.66450 605 2.00928 0.06089 0.00126 0.11285 0.25102 0.63613 0.65711 610 2.00765 0.05959 0.00123 0.11259 0.26041 0.62700 0.64842 615 2.00616 0.05800 0.00118 0.11235 0.27163 0.61601 0.63795 620 2.00471 0.05609 0.00114 0.11212 0.28503 0.60286 0.62536 625 2.00315 0.05388 0.00108 0.11186 0.30078 0.58736 0.61048 630 2.00141 0.05143 0.00103 0.11158 0.31865 0.56977 0.59352 635 1.99942 0.04881 0.00097 0.11126 0.33842 0.55032 0.57466 640 1.99712 0.04610 0.00090 0.11089 0.35986 0.52924 0.55412 645 1.99453 0.04344 0.00085 0.11049 0.38198 0.50753 0.53281 650 1.99168 0.04090 0.00079 0.11004 0.40415 0.48581 0.51136 655 1.98858 0.03848 0.00074 0.10957 0.42625 0.46418 0.48988 660 1.98533 0.03630 0.00069 0.10907 0.44725 0.44368 0.46938 665 1.98199 0.03438 0.00065 0.10856 0.46661 0.42483 0.45042 670 1.98028 0.03351 0.00063 0.10830 0.47576 0.41593 0.44144 675 1.97690 0.03197 0.00059 0.10779 0.49248 0.39973 0.42502 680 1.97349 0.03066 0.00056 0.10728 0.50740 0.38532 0.41034 685 1.97016 0.02959 0.00054 0.10678 0.52020 0.37302 0.39776 690 1.96853 0.02914 0.00053 0.10654 0.52583 0.36763 0.39223 695 1.96539 0.02840 0.00051 0.10607 0.53571 0.35822 0.38254 700 1.96389 0.02809 0.00050 0.10584 0.54003 0.35413 0.37831 705 1.96102 0.02758 0.00049 0.10542 0.54761 0.34698 0.37091 710 1.95838 0.02719 0.00048 0.10502 0.55407 0.34090 0.36461 715 1.95713 0.02702 0.00047 0.10484 0.55708 0.33809 0.36168 720 1.95484 0.02668 0.00046 0.10450 0.56301 0.33249 0.35587 725 1.95378 0.02648 0.00046 0.10434 0.56628 0.32939 0.35265 730 1.95181 0.02600 0.00045 0.10404 0.57350 0.32246 0.34547 735 1.95087 0.02571 0.00044 0.10390 0.57761 0.31849 0.34135 740 1.94906 0.02504 0.00042 0.10363 0.58682 0.30955 0.33208 745 1.94816 0.02463 0.00041 0.10350 0.59215 0.30436 0.32669 750 1.94637 0.02371 0.00040 0.10323 0.60381 0.29296 0.31484 755 1.94544 0.02320 0.00039 0.10309 0.61019 0.28672 0.30835 760 1.94449 0.02268 0.00037 0.10294 0.61672 0.28034 0.30169 765 1.94252 0.02161 0.00035 0.10265 0.63008 0.26727 0.28803 770 1.94150 0.02108 0.00034 0.10249 0.63676 0.26074 0.28119 775 1.94047 0.02056 0.00033 0.10234 0.64328 0.25438 0.27452 780 1.93831 0.01956 0.00031 0.10202 0.65611 0.24187 0.26135 Job completed on Thu 24 July 2025 at 08:51:41 CST after 5774 s (1:36:14) Entire job completed on Thu 24 July 2025 at 08:51:41 CST after 5774 s (1:36:14) and running 2 tasks.