[Fri Jul 25 23:21:44 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 'accurate' 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 0.366 x 0.366 x 0.366 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 17.172835 b 17.172835 c 17.172835 alpha 90.000000 beta 90.000000 gamma 90.000000 Volume 5064.376338 Ang^3 Fractional Coordinates: Atom Coordinates ----- -------- -------- -------- Untitled_1::C1 0.8431 0.3576 0.0117 Untitled_1::H1 0.8859 0.2674 0.8623 Untitled_1::C2 0.8957 0.3376 0.9592 Untitled_1::C3 0.8588 0.3218 0.8805 Untitled_1::C4 0.7748 0.4058 0.0041 Untitled_1::H2 0.8017 0.4635 0.0063 Untitled_1::C5 0.7408 0.3964 0.9210 Untitled_1::H3 0.6753 0.4045 0.9114 Untitled_1::C6 0.7671 0.3164 0.8854 Untitled_1::C7 0.9695 0.3109 -0.0056 Untitled_1::C8 0.9232 0.3689 0.1250 Untitled_1::O1 0.0192 0.2748 0.9583 Untitled_1::O2 0.9363 0.4011 0.1867 Untitled_1::C9 0.7661 0.3064 0.7962 Untitled_1::F1 0.5818 0.3885 0.9036 Untitled_1::F2 0.7003 0.3324 0.7579 Untitled_1::C10 0.7791 0.2202 0.7802 Untitled_1::C11 0.8532 0.1749 0.7814 Untitled_1::H5 0.9063 0.2074 0.7943 Untitled_1::C12 0.8457 0.1022 0.8278 Untitled_1::C13 0.7110 0.1776 0.7779 Untitled_1::H6 0.6575 0.2112 0.7719 Untitled_1::C14 0.7050 0.1001 0.8015 Untitled_1::H7 0.6486 0.0735 0.8078 Untitled_1::C15 0.7718 0.0643 0.8333 Untitled_1::C16 0.9004 0.0516 0.8589 Untitled_1::C17 0.7836 0.9914 0.8655 Untitled_1::N2 0.8627 0.9826 0.8804 Untitled_1::H8 0.9633 0.0545 0.8605 Untitled_1::H9 0.7411 0.9469 0.8803 Untitled_1::C18 0.8994 0.9082 0.8902 Untitled_1::H10 0.0802 0.8272 0.9005 Untitled_1::C19 0.9777 0.8995 0.9118 Untitled_1::H11 0.0082 0.9461 0.9417 Untitled_1::C20 0.0181 0.8325 0.8891 Untitled_1::C21 0.8603 0.8408 0.8666 Untitled_1::H12 0.7983 0.8433 0.8541 Untitled_1::C22 0.8998 0.7737 0.8445 Untitled_1::H13 0.8649 0.7289 0.8164 Untitled_1::C23 0.9816 0.7731 0.8470 Untitled_1::O3 0.0293 0.7127 0.8212 Untitled_1::C24 0.0667 0.6885 0.7537 Untitled_1::H14 0.2526 0.6460 0.7019 Untitled_1::C25 0.1489 0.6866 0.7539 Untitled_1::H15 0.1811 0.7166 0.7999 Untitled_1::C26 0.1896 0.6444 0.6981 Untitled_1::C27 0.0292 0.6483 0.6930 Untitled_1::H16 0.9668 0.6500 0.6898 Untitled_1::C28 0.0698 0.6027 0.6404 Untitled_1::H17 0.0382 0.5658 0.5998 Untitled_1::C29 0.1526 0.5999 0.6379 Untitled_1::C30 0.1909 0.5667 0.5724 Untitled_1::C31 0.3725 0.7556 0.5359 Untitled_1::C32 0.4143 0.7416 0.5988 Untitled_1::H19 0.4469 0.6878 0.6048 Untitled_1::C34 0.3367 0.8335 0.5210 Untitled_1::H20 0.2213 0.7810 0.4563 Untitled_1::C35 0.3987 0.8942 0.5036 Untitled_1::H21 0.3645 0.9472 0.4896 Untitled_1::C36 0.4523 0.9176 0.5672 Untitled_1::O4 0.5171 0.9636 0.5419 Untitled_1::C37 0.4939 0.0358 0.5070 Untitled_1::H22 0.3613 0.1140 0.3806 Untitled_1::C38 0.4437 0.0423 0.4426 Untitled_1::H23 0.4342 -0.0067 0.4043 Untitled_1::C39 0.4050 0.1123 0.4269 Untitled_1::C40 0.5203 0.1050 0.5399 Untitled_1::H24 0.5669 0.1031 0.5824 Untitled_1::C41 0.4830 0.1755 0.5236 Untitled_1::H25 0.4990 0.2285 0.5550 Untitled_1::C44 0.1496 0.5358 0.5016 Untitled_1::H28 0.1853 0.5505 0.4499 Untitled_1::H29 0.0920 0.5617 0.4924 Untitled_1::H30 0.1426 0.4716 0.5014 Untitled_1::C45 0.2763 0.5687 0.5598 Untitled_1::H31 0.3091 0.6020 0.6029 Untitled_1::H32 0.2859 0.5932 0.5016 Untitled_1::H33 0.3006 0.5091 0.5564 Untitled_1::N3 0.9833 0.3355 0.0766 Untitled_1::C43 0.4203 0.1780 0.4718 Untitled_2::C1 0.8640 0.5164 0.5603 Untitled_2::H1 0.7549 0.6829 0.5535 Untitled_2::C2 0.8273 0.5847 0.5833 Untitled_2::C3 0.7806 0.6283 0.5339 Untitled_2::C4 0.8504 0.4858 0.4870 Untitled_2::H2 0.8773 0.4318 0.4680 Untitled_2::C5 0.8000 0.5271 0.4372 Untitled_2::H3 0.7856 0.5026 0.3805 Untitled_2::C6 0.7678 0.5991 0.4587 Untitled_2::C7 0.8493 0.6016 0.6640 Untitled_2::C8 0.9147 0.4896 0.6256 Untitled_2::O1 0.8326 0.6625 0.6981 Untitled_2::O2 0.9641 0.4387 0.6239 Untitled_2::C9 0.7176 0.6462 0.4022 Untitled_2::F1 0.7105 0.6039 0.3331 Untitled_2::F2 0.6424 0.6486 0.4337 Untitled_2::C10 0.7458 0.7278 0.3832 Untitled_2::C11 0.7020 0.7935 0.4005 Untitled_2::H5 0.6452 0.7874 0.4273 Untitled_2::C12 0.7317 0.8688 0.3826 Untitled_2::C13 0.8205 0.7346 0.3477 Untitled_2::H6 0.8549 0.6828 0.3347 Untitled_2::C14 0.8525 0.8067 0.3357 Untitled_2::H7 0.9127 0.8120 0.3169 Untitled_2::C15 0.8109 0.8738 0.3557 Untitled_2::C16 0.7056 0.9460 0.3899 Untitled_2::C17 0.8322 0.9516 0.3546 Untitled_2::N2 0.7673 0.9950 0.3721 Untitled_2::H8 0.6486 0.9686 0.4050 Untitled_2::H9 0.8890 0.9774 0.3454 Untitled_2::C18 0.7680 0.0780 0.3726 Untitled_2::H10 0.8900 0.2286 0.3327 Untitled_2::C19 0.8356 0.1177 0.3500 Untitled_2::H11 0.8876 0.0863 0.3324 Untitled_2::C20 0.8378 0.1981 0.3504 Untitled_2::C21 0.7034 0.1217 0.3962 Untitled_2::H12 0.6505 0.0928 0.4162 Untitled_2::C22 0.7052 0.2029 0.3961 Untitled_2::H13 0.6521 0.2339 0.4113 Untitled_2::C23 0.7727 0.2415 0.3716 Untitled_2::O3 0.7823 0.3213 0.3643 Untitled_2::C24 0.7174 0.3652 0.3421 Untitled_2::H14 0.6486 0.4576 0.1826 Untitled_2::C25 0.7180 0.4006 0.2694 Untitled_2::H15 0.7710 0.3994 0.2344 Untitled_2::C26 0.6491 0.4336 0.2413 Untitled_2::C27 0.6544 0.3754 0.3919 Untitled_2::H16 0.6573 0.3536 0.4513 Untitled_2::C28 0.5879 0.4119 0.3642 Untitled_2::H17 0.5395 0.4205 0.4041 Untitled_2::C29 0.5810 0.4343 0.2859 Untitled_2::C30 0.5015 0.4588 0.2539 Untitled_2::C31 0.4398 0.3965 0.2663 Untitled_2::C32 0.3723 0.3890 0.2208 Untitled_2::H19 0.3561 0.4188 0.1677 Untitled_2::C34 0.4360 0.3391 0.3290 Untitled_2::H20 0.4792 0.3285 0.3737 Untitled_2::C35 0.3680 0.2975 0.3223 Untitled_2::H21 0.3468 0.2504 0.3585 Untitled_2::C36 0.3294 0.3278 0.2552 Untitled_2::O4 0.2670 0.2892 0.2281 Untitled_2::C37 0.2082 0.3167 0.1803 Untitled_2::H22 0.0986 0.2318 0.0393 Untitled_2::C38 0.1874 0.2667 0.1198 Untitled_2::H23 0.2270 0.2192 0.1050 Untitled_2::C39 0.1144 0.2725 0.0846 Untitled_2::C40 0.1582 0.3770 0.2026 Untitled_2::H24 0.1721 0.4156 0.2516 Untitled_2::C41 0.0863 0.3830 0.1662 Untitled_2::H25 0.0485 0.4291 0.1853 Untitled_2::C44 0.5046 0.4794 0.1662 Untitled_2::H28 0.4471 0.4994 0.1457 Untitled_2::H29 0.5189 0.4281 0.1304 Untitled_2::H30 0.5473 0.5258 0.1538 Untitled_2::C45 0.4777 0.5319 0.3009 Untitled_2::H31 0.4710 0.5180 0.3629 Untitled_2::H32 0.4220 0.5558 0.2800 Untitled_2::H33 0.5245 0.5750 0.2950 Untitled_2::N3 0.8982 0.5397 0.6900 Untitled_2::C43 0.0613 0.3300 0.1086 Untitled_3::C1 0.6523 0.1145 -0.0266 Untitled_3::H1 0.6104 0.2962 0.8920 Untitled_3::C2 0.6112 0.1737 0.9330 Untitled_3::C3 0.6444 0.2434 0.9098 Untitled_3::C4 0.7303 0.1266 -0.0096 Untitled_3::H2 0.8560 0.2198 0.0973 Untitled_3::C5 0.7661 0.1923 0.9594 Untitled_3::H3 0.8264 0.2046 0.9742 Untitled_3::C6 0.7254 0.2500 0.9206 Untitled_3::C7 0.5292 0.1552 0.9348 Untitled_3::C8 0.5973 0.0653 0.0067 Untitled_3::O1 0.4751 0.1867 0.9005 Untitled_3::O2 0.6055 -0.0002 0.0502 Untitled_3::C9 0.8351 0.3633 0.7931 Untitled_3::F1 0.8844 0.3500 0.7304 Untitled_3::F2 0.8684 0.1519 0.6991 Untitled_3::C10 0.8001 0.4441 0.7980 Untitled_3::C11 0.7873 0.4637 0.8800 Untitled_3::H5 0.8464 0.4621 0.9060 Untitled_3::C12 0.7544 0.5411 0.8949 Untitled_3::C13 0.7531 0.4830 0.7426 Untitled_3::H6 0.7472 0.4608 0.6831 Untitled_3::C14 0.7141 0.5524 0.7609 Untitled_3::H7 0.6797 0.5805 0.7154 Untitled_3::C15 0.7199 0.5876 0.8351 Untitled_3::C16 0.7615 0.5851 0.9599 Untitled_3::C17 0.7076 0.6618 0.8684 Untitled_3::N2 0.7338 0.6593 0.9439 Untitled_3::H8 0.7899 0.5728 0.0144 Untitled_3::H9 0.6875 0.7165 0.8437 Untitled_3::C18 0.7493 0.7216 -0.0041 Untitled_3::H10 0.8662 0.7619 0.1527 Untitled_3::C19 0.7980 0.7087 0.0605 Untitled_3::H11 0.8158 0.6508 0.0783 Untitled_3::C20 0.8287 0.7701 0.1023 Untitled_3::C21 0.7222 0.7971 0.9840 Untitled_3::H12 0.6796 0.8093 0.9390 Untitled_3::C22 0.7530 0.8593 0.0255 Untitled_3::H13 0.7332 0.9179 0.0127 Untitled_3::C23 0.8133 0.8460 0.0781 Untitled_3::O3 0.8611 0.9026 0.1095 Untitled_3::C24 0.8281 0.9764 0.1142 Untitled_3::H14 0.6527 -0.0032 0.0813 Untitled_3::C25 0.8119 0.0209 0.0487 Untitled_3::H15 0.8342 0.0026 -0.0071 Untitled_3::C26 0.7635 0.0857 0.0563 Untitled_3::C27 0.8051 0.0015 0.1862 Untitled_3::H16 0.8211 -0.0327 0.2368 Untitled_3::C28 0.7593 0.0676 0.1929 Untitled_3::H17 0.7397 0.0850 0.2494 Untitled_3::C29 0.7362 0.1117 0.1298 Untitled_3::C30 0.6878 0.1863 0.1448 Untitled_3::C31 0.7346 0.2586 0.1207 Untitled_3::C32 0.8218 0.2652 0.1296 Untitled_3::H19 0.8398 0.2612 0.1901 Untitled_3::C34 0.7026 0.3281 0.1055 Untitled_3::H20 0.6406 0.3384 0.0961 Untitled_3::C35 0.7591 0.3911 0.0928 Untitled_3::H21 0.7504 0.4465 0.1222 Untitled_3::C36 0.8421 0.3477 0.0963 Untitled_3::O4 0.9500 0.5006 0.0058 Untitled_3::C37 0.9537 0.5137 0.9332 Untitled_3::H22 0.8797 0.6398 0.8001 Untitled_3::C38 0.9270 0.5856 0.8999 Untitled_3::H23 0.9162 0.6349 0.9386 Untitled_3::C39 0.9084 0.5894 0.8226 Untitled_3::C40 0.9828 0.4590 0.8748 Untitled_3::H24 0.0142 0.4081 0.8948 Untitled_3::C41 0.9708 0.4665 0.7957 Untitled_3::H25 0.9932 0.4229 0.7554 Untitled_3::C44 0.6748 0.1976 0.2316 Untitled_3::H28 0.6404 0.2503 0.2416 Untitled_3::H29 0.7296 0.2034 0.2619 Untitled_3::H30 0.6417 0.1498 0.2578 Untitled_3::C45 0.6056 0.1913 0.1113 Untitled_3::H31 0.6041 0.2038 0.0494 Untitled_3::H32 0.5721 0.2388 0.1387 Untitled_3::H33 0.5739 0.1379 0.1253 Untitled_3::N3 0.5241 0.0896 -0.0089 Untitled_3::C43 0.9232 0.5288 0.7687 Untitled_4::C1 0.2019 0.9279 0.9557 Untitled_4::H1 0.3879 0.9938 0.9528 Untitled_4::C2 0.2784 0.9415 0.9755 Untitled_4::C3 0.3317 0.9791 0.9297 Untitled_4::C4 0.1786 0.9533 0.8805 Untitled_4::H2 0.1199 0.9452 0.8580 Untitled_4::C5 0.2344 0.9857 0.8300 Untitled_4::H3 0.2173 0.0008 0.7704 Untitled_4::C6 0.3128 0.9973 0.8540 Untitled_4::C7 0.3018 0.9019 0.0449 Untitled_4::C8 0.1694 0.8886 0.0266 Untitled_4::O1 0.3698 0.8908 0.0645 Untitled_4::O2 0.1001 0.8759 0.0437 Untitled_4::C9 0.3849 0.0218 0.8166 Untitled_4::F1 0.2832 0.8446 0.7314 Untitled_4::F2 0.3816 0.0975 0.7916 Untitled_4::C10 0.4546 0.9791 0.8179 Untitled_4::C11 0.5229 0.0134 0.7835 Untitled_4::H5 0.5284 0.0761 0.7812 Untitled_4::C12 0.5828 0.9647 0.7541 Untitled_4::C13 0.4626 0.8938 0.8417 Untitled_4::H6 0.5074 0.7881 0.8173 Untitled_4::C14 0.5351 0.8452 0.8266 Untitled_4::H7 0.5679 0.8355 0.8811 Untitled_4::C15 0.5882 0.8820 0.7707 Untitled_4::C16 0.6434 0.9811 0.7012 Untitled_4::C17 0.6502 0.8533 0.7314 Untitled_4::N2 0.6860 0.9139 0.6897 Untitled_4::H8 0.6546 0.0357 0.6703 Untitled_4::H9 0.6717 0.7941 0.7291 Untitled_4::C18 0.7686 0.9137 0.6873 Untitled_4::H10 0.9203 0.7891 0.6995 Untitled_4::C19 0.8100 0.8442 0.6858 Untitled_4::H11 0.7809 0.7887 0.6737 Untitled_4::C20 0.8900 0.8448 0.7004 Untitled_4::C21 0.8088 -0.0163 0.6942 Untitled_4::H12 0.7788 0.0392 0.6874 Untitled_4::C22 0.8872 -0.0169 0.7117 Untitled_4::H13 0.9173 0.0381 0.7192 Untitled_4::C23 0.9296 0.9136 0.7166 Untitled_4::O3 0.0883 0.9638 0.5841 Untitled_4::C24 0.0544 0.0154 0.5284 Untitled_4::H14 0.0033 0.0282 0.3380 Untitled_4::C25 0.0495 0.9823 0.4456 Untitled_4::H15 0.9989 0.9445 0.4422 Untitled_4::C26 0.0360 0.0453 0.3892 Untitled_4::C27 0.0974 0.0918 0.5307 Untitled_4::H16 0.1204 0.1105 0.5864 Untitled_4::C28 0.1059 0.1376 0.4671 Untitled_4::H17 0.1374 0.1927 0.4723 Untitled_4::C29 0.0697 0.1172 0.3935 Untitled_4::C30 0.0845 0.1637 0.3176 Untitled_4::C31 0.1268 0.1053 0.2664 Untitled_4::C32 0.2049 0.1034 0.2454 Untitled_4::H19 0.2487 0.1479 0.2565 Untitled_4::C34 0.0883 0.0376 0.2331 Untitled_4::H20 0.0270 0.0229 0.2344 Untitled_4::C35 0.1431 0.9921 0.1969 Untitled_4::H21 0.1309 0.9400 0.1640 Untitled_4::C36 0.2145 0.0337 0.2037 Untitled_4::O4 0.2833 0.0038 0.1784 Untitled_4::C37 0.3388 0.0462 0.1405 Untitled_4::H22 0.3833 0.1356 0.9677 Untitled_4::C38 0.3258 0.0907 0.0731 Untitled_4::H23 0.2681 0.1109 0.0566 Untitled_4::C39 0.3881 0.1063 0.0236 Untitled_4::C40 0.4147 0.0308 0.1656 Untitled_4::H24 0.4294 0.0068 0.2230 Untitled_4::C41 0.4759 0.0460 0.1168 Untitled_4::H25 0.5333 0.0287 0.1357 Untitled_4::C44 0.1327 0.2357 0.3375 Untitled_4::H28 0.1418 0.2710 0.2856 Untitled_4::H29 0.1898 0.2205 0.3616 Untitled_4::H30 0.1022 0.2722 0.3805 Untitled_4::C45 0.0148 0.1896 0.2672 Untitled_4::H31 -0.0246 0.1414 0.2543 Untitled_4::H32 0.0384 0.2079 0.2108 Untitled_4::H33 0.9835 0.2387 0.2932 Untitled_4::N3 0.2343 0.8717 0.0784 Untitled_4::C43 0.4622 0.0785 0.0434 Untitled_5::C1 0.1622 0.4895 0.9197 Untitled_5::H1 0.2903 0.5990 0.8184 Untitled_5::C2 0.2010 0.5562 0.8961 Untitled_5::C3 0.2521 0.5512 0.8344 Untitled_5::C4 0.1608 0.4193 0.8808 Untitled_5::H2 0.1270 0.3703 0.9024 Untitled_5::C5 0.2010 0.4184 0.8110 Untitled_5::H3 0.1962 0.3698 0.7705 Untitled_5::C6 0.2494 0.4814 0.7925 Untitled_5::C7 0.1729 0.6229 0.9442 Untitled_5::C8 0.1232 0.5068 0.9926 Untitled_5::O1 0.1882 0.6922 0.9389 Untitled_5::O2 0.1029 0.4585 0.0387 Untitled_5::C9 0.2996 0.4722 0.7237 Untitled_5::F1 0.2499 0.4491 0.6608 Untitled_5::F2 0.3299 0.5444 0.7051 Untitled_5::C10 0.3643 0.4168 0.7255 Untitled_5::C11 0.4239 0.4358 0.6751 Untitled_5::H5 0.4259 0.4904 0.6437 Untitled_5::C12 0.4832 0.3818 0.6669 Untitled_5::C13 0.3609 0.3470 0.7698 Untitled_5::H6 0.3139 0.3365 0.8106 Untitled_5::C14 0.4190 0.2931 0.7634 Untitled_5::H7 0.4210 0.2401 0.7972 Untitled_5::C15 0.4799 0.3109 0.7122 Untitled_5::C16 0.5512 0.3811 0.6234 Untitled_5::C17 0.5462 0.2703 0.6956 Untitled_5::N2 0.5879 0.3131 0.6426 Untitled_5::H8 0.5750 0.4204 0.5797 Untitled_5::H9 0.5668 0.2166 0.7203 Untitled_5::C18 0.6562 0.2854 0.6100 Untitled_5::H10 0.8220 0.3281 0.5130 Untitled_5::C19 0.7119 0.3329 0.5748 Untitled_5::H11 0.7045 0.3960 0.5719 Untitled_5::C20 0.7767 0.2965 0.5437 Untitled_5::C21 0.6662 0.2060 0.6180 Untitled_5::H12 0.6226 0.1715 0.6472 Untitled_5::C22 0.7315 0.1710 0.5903 Untitled_5::H13 0.7398 0.1098 0.6010 Untitled_5::C23 0.7846 0.2162 0.5499 Untitled_5::O3 0.8462 0.1851 0.5113 Untitled_5::C24 0.8625 0.1078 0.5238 Untitled_5::H14 0.7913 0.9229 0.5258 Untitled_5::C25 0.8097 0.0447 0.5232 Untitled_5::H15 0.7484 0.0550 0.5107 Untitled_5::C26 0.8347 0.9691 0.5351 Untitled_5::C27 0.9374 0.0958 0.5406 Untitled_5::H16 0.9707 0.1486 0.5493 Untitled_5::C28 0.9681 0.0202 0.5595 Untitled_5::H17 -0.0202 0.0216 0.6226 Untitled_5::C29 0.9138 0.9519 0.5472 Untitled_5::C30 0.9368 0.8736 0.5395 Untitled_5::C31 0.0137 0.8535 0.5208 Untitled_5::C32 0.0239 0.8099 0.4488 Untitled_5::H19 -0.0263 0.7824 0.4212 Untitled_5::C34 0.0878 0.8869 0.5569 Untitled_5::H20 0.1013 0.8523 0.6086 Untitled_5::C35 0.1510 0.8815 0.4951 Untitled_5::H21 0.1998 0.9150 0.5161 Untitled_5::C36 0.1190 0.9202 0.4206 Untitled_5::O4 0.2906 0.7027 0.3520 Untitled_5::C37 0.2733 0.7446 0.2841 Untitled_5::H22 0.3530 0.8877 0.1789 Untitled_5::C38 0.3250 0.8017 0.2604 Untitled_5::H23 0.3799 0.8112 0.2902 Untitled_5::C39 0.3095 0.8456 0.1945 Untitled_5::C40 0.2073 0.7289 0.2403 Untitled_5::H24 0.1657 0.6849 0.2589 Untitled_5::C41 0.1909 0.7733 0.1742 Untitled_5::H25 0.1378 0.7624 0.1406 Untitled_5::C44 0.8780 0.8102 0.5242 Untitled_5::H28 0.9025 0.7529 0.5386 Untitled_5::H29 0.8598 0.8100 0.4634 Untitled_5::H30 0.8253 0.8160 0.5587 Untitled_5::C45 0.0160 0.9209 0.7281 Untitled_5::H31 0.0339 0.9757 0.7004 Untitled_5::H32 0.0485 0.8720 0.7054 Untitled_5::H33 0.0342 0.9276 0.7885 Untitled_5::N3 0.1209 0.5892 0.9985 Untitled_5::C43 0.2423 0.8317 0.1501 Untitled_6::C1 0.3171 0.9433 0.6163 Untitled_6::H1 0.5014 0.8881 0.6828 Untitled_6::C2 0.3992 0.9500 0.6375 Untitled_6::C3 0.4496 0.8780 0.6478 Untitled_6::C4 0.2918 0.8637 0.5959 Untitled_6::H2 0.2287 0.8613 0.5927 Untitled_6::C5 0.3152 0.8106 0.6637 Untitled_6::H3 0.2868 0.7540 0.6585 Untitled_6::C6 0.4052 0.7972 0.6656 Untitled_6::C7 0.4104 0.0343 0.6541 Untitled_6::C8 0.2866 0.0189 0.6009 Untitled_6::O1 0.4730 0.0704 0.6736 Untitled_6::O2 0.2318 0.0458 0.5629 Untitled_6::C9 0.4241 0.7368 0.7339 Untitled_6::F1 0.3721 0.6759 0.7214 Untitled_6::F2 0.4977 0.7038 0.7152 Untitled_6::C10 0.4189 0.7533 0.8196 Untitled_6::C11 0.4190 0.6945 0.8745 Untitled_6::H5 0.4105 0.6338 0.8571 Untitled_6::C12 0.4407 0.7168 0.9537 Untitled_6::C13 0.3958 0.8341 0.8423 Untitled_6::H6 0.3350 0.8490 0.8311 Untitled_6::C14 0.4323 0.8587 0.9160 Untitled_6::H7 0.4039 0.8960 0.9570 Untitled_6::C15 0.4693 0.7962 0.9579 Untitled_6::C16 0.4638 0.6822 0.0247 Untitled_6::C17 0.5175 0.8025 0.0184 Untitled_6::N2 0.5113 0.7356 0.0639 Untitled_6::H8 0.4509 0.6252 0.0495 Untitled_6::H9 0.5505 0.8528 0.0357 Untitled_6::C18 0.5254 0.7476 0.1442 Untitled_6::H10 0.4846 0.6747 0.3216 Untitled_6::C19 0.5017 0.6949 0.2006 Untitled_6::H11 0.4736 0.6402 0.1854 Untitled_6::C20 0.5089 0.7143 0.2788 Untitled_6::C21 0.5562 0.8197 0.1684 Untitled_6::H12 0.5694 0.8657 0.1280 Untitled_6::C22 0.5635 0.8389 0.2460 Untitled_6::H13 0.5825 0.8968 0.2642 Untitled_6::C23 0.5390 0.7861 0.3016 Untitled_6::O3 0.5386 0.8130 0.3778 Untitled_6::C24 0.4719 0.7918 0.4168 Untitled_6::H14 0.3657 0.6423 0.4788 Untitled_6::C25 0.4568 0.7176 0.4353 Untitled_6::H15 0.4996 0.6709 0.4310 Untitled_6::C26 0.3758 0.7040 0.4664 Untitled_6::C27 0.4140 0.8568 0.4231 Untitled_6::H16 0.4252 0.8984 0.3759 Untitled_6::C28 0.3263 0.8277 0.4276 Untitled_6::H17 0.2866 0.8672 0.3983 Untitled_6::C29 0.3201 0.7429 0.4124 Untitled_6::C30 0.1638 0.7941 0.4808 Untitled_6::C31 0.1018 0.7749 0.4203 Untitled_6::C32 0.0743 0.8519 0.3869 Untitled_6::H19 0.0452 0.8537 0.3309 Untitled_6::C34 0.0977 0.6975 0.3868 Untitled_6::H20 0.1395 0.6537 0.4085 Untitled_6::C35 0.0493 0.6735 0.3275 Untitled_6::H21 0.0597 0.6145 0.3054 Untitled_6::C36 0.9931 0.7291 0.3050 Untitled_6::O4 0.9644 0.7382 0.2332 Untitled_6::C37 -0.0063 0.6983 0.1689 Untitled_6::H22 0.0582 0.5224 0.1164 Untitled_6::C38 0.0039 0.6189 0.1736 Untitled_6::H23 0.9799 0.5850 0.2213 Untitled_6::C39 0.0468 0.5840 0.1159 Untitled_6::C40 0.0125 0.7423 0.1038 Untitled_6::H24 -0.0008 0.8043 0.1011 Untitled_6::C41 0.0535 0.7063 0.0439 Untitled_6::H25 0.0708 0.7391 -0.0073 Untitled_6::C44 0.1862 0.9563 0.3742 Untitled_6::H28 0.1702 0.0148 0.3550 Untitled_6::H29 0.1959 0.9273 0.3190 Untitled_6::H30 0.2357 0.9672 0.4117 Untitled_6::C45 0.1494 0.7397 0.5486 Untitled_6::H31 0.1749 0.6824 0.5367 Untitled_6::H32 0.0871 0.7291 0.5583 Untitled_6::H33 0.1748 0.7578 0.6045 Untitled_6::N3 0.3430 0.0697 0.6364 Untitled_6::C43 0.0748 0.6282 0.0534 H_head 0.3850 0.2307 0.4676 H_tail 0.3390 0.1287 0.6317 Using version 4.0 GGA-PBE / PAW potentials: C PAW_PBE C 08Apr2002 H PAW_PBE H 15Jun2001 O PAW_PBE O 08Apr2002 F PAW_PBE F 08Apr2002 N PAW_PBE N 08Apr2002 There are 1 symmetry-unique k-points The plane wave cutoff is 400.00 eV VASP energy: -3214.193465 eV for C258N12O24F12H176 cell Electronic contributions: Empirical Formula Cell C129N6O12F6H88 (C129N6O12F6H88)2 ----------------- ----------------- VASP Energy -1607.096732 -3214.193465 eV = -155061.225 -310122.450 kJ/mol Density: 1.330 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: 1.364 GPa = 13.641 kbar XX YY ZZ YZ XZ XY Stress: -1.627 -0.187 -2.278 -0.117 0.576 0.243 GPa = -16.274 -1.867 -22.781 -1.170 5.763 2.429 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 0.0191 -0.0022 0.0253 0.3276 -0.0373 0.4342 Untitled_1::H1 -0.0029 0.0006 -0.0021 -0.0506 0.0108 -0.0369 Untitled_1::C2 0.0102 -0.0175 -0.0101 0.1745 -0.3008 -0.1733 Untitled_1::C3 -0.0188 -0.0048 -0.0410 -0.3227 -0.0825 -0.7041 Untitled_1::C4 -0.0021 -0.0108 -0.0174 -0.0358 -0.1851 -0.2992 Untitled_1::H2 -0.0040 0.0121 0.0004 -0.0691 0.2077 0.0071 Untitled_1::C5 -0.0247 0.0118 -0.0111 -0.4235 0.2029 -0.1909 Untitled_1::H3 0.0010 -0.0044 0.0140 0.0173 -0.0750 0.2403 Untitled_1::C6 0.0169 0.0334 0.0534 0.2898 0.5730 0.9174 Untitled_1::C7 -0.0183 0.0172 0.0071 -0.3146 0.2957 0.1211 Untitled_1::C8 -0.0131 -0.0199 -0.0189 -0.2249 -0.3414 -0.3245 Untitled_1::O1 0.0202 -0.0068 -0.0193 0.3472 -0.1164 -0.3308 Untitled_1::O2 -0.0180 0.0146 0.0292 -0.3089 0.2511 0.5011 Untitled_1::C9 0.0424 0.0037 0.0028 0.7290 0.0629 0.0476 Untitled_1::F1 0.0062 0.0017 0.0043 0.1070 0.0285 0.0733 Untitled_1::F2 -0.0164 -0.0003 -0.0047 -0.2818 -0.0051 -0.0809 Untitled_1::C10 0.0016 0.0072 -0.0156 0.0272 0.1232 -0.2684 Untitled_1::C11 0.0055 0.0055 0.0074 0.0951 0.0939 0.1277 Untitled_1::H5 0.0045 0.0018 -0.0015 0.0771 0.0302 -0.0250 Untitled_1::C12 0.0097 -0.0019 0.0120 0.1669 -0.0326 0.2063 Untitled_1::C13 -0.0129 -0.0038 0.0204 -0.2212 -0.0656 0.3501 Untitled_1::H6 0.0030 -0.0081 -0.0054 0.0523 -0.1398 -0.0919 Untitled_1::C14 -0.0066 0.0050 0.0015 -0.1138 0.0860 0.0253 Untitled_1::H7 -0.0059 -0.0014 0.0032 -0.1007 -0.0245 0.0542 Untitled_1::C15 0.0022 -0.0040 -0.0180 0.0374 -0.0680 -0.3089 Untitled_1::C16 -0.0042 -0.0135 -0.0020 -0.0721 -0.2326 -0.0352 Untitled_1::C17 0.0067 -0.0115 0.0098 0.1153 -0.1975 0.1687 Untitled_1::N2 -0.0102 -0.0113 0.0061 -0.1756 -0.1946 0.1041 Untitled_1::H8 0.0060 0.0037 0.0035 0.1029 0.0634 0.0593 Untitled_1::H9 0.0106 0.0014 -0.0064 0.1824 0.0239 -0.1105 Untitled_1::C18 0.0041 0.0006 -0.0029 0.0702 0.0102 -0.0499 Untitled_1::H10 -0.0028 0.0005 0.0006 -0.0473 0.0092 0.0111 Untitled_1::C19 -0.0023 0.0013 -0.0106 -0.0400 0.0221 -0.1819 Untitled_1::H11 0.0070 0.0054 0.0017 0.1202 0.0928 0.0287 Untitled_1::C20 -0.0020 0.0078 0.0094 -0.0344 0.1333 0.1607 Untitled_1::C21 -0.0069 0.0078 -0.0070 -0.1179 0.1332 -0.1198 Untitled_1::H12 -0.0003 -0.0000 -0.0038 -0.0044 -0.0003 -0.0647 Untitled_1::C22 0.0137 0.0064 0.0041 0.2346 0.1096 0.0702 Untitled_1::H13 0.0103 0.0051 0.0067 0.1766 0.0871 0.1152 Untitled_1::C23 0.0041 -0.0046 0.0056 0.0711 -0.0789 0.0963 Untitled_1::O3 0.0035 -0.0051 -0.0001 0.0610 -0.0875 -0.0019 Untitled_1::C24 0.0172 0.0007 0.0125 0.2960 0.0115 0.2142 Untitled_1::H14 -0.0022 -0.0011 -0.0072 -0.0386 -0.0188 -0.1232 Untitled_1::C25 -0.0008 -0.0039 -0.0033 -0.0142 -0.0667 -0.0575 Untitled_1::H15 -0.0052 -0.0018 -0.0013 -0.0888 -0.0303 -0.0218 Untitled_1::C26 -0.0035 0.0046 0.0027 -0.0605 0.0789 0.0456 Untitled_1::C27 -0.0022 0.0010 0.0087 -0.0372 0.0171 0.1487 Untitled_1::H16 -0.0113 0.0099 0.0036 -0.1948 0.1702 0.0624 Untitled_1::C28 -0.0025 0.0017 0.0010 -0.0433 0.0286 0.0168 Untitled_1::H17 -0.0078 0.0131 -0.0050 -0.1340 0.2249 -0.0857 Untitled_1::C29 -0.0109 0.0036 0.0025 -0.1872 0.0618 0.0427 Untitled_1::C30 0.0032 -0.0033 0.0011 0.0554 -0.0563 0.0191 Untitled_1::C31 0.0079 -0.0094 0.0014 0.1355 -0.1612 0.0246 Untitled_1::C32 -0.0097 0.0042 0.0015 -0.1663 0.0730 0.0254 Untitled_1::H19 0.0047 0.0004 0.0020 0.0811 0.0065 0.0352 Untitled_1::C34 -0.0002 0.0087 0.0079 -0.0031 0.1495 0.1354 Untitled_1::H20 -0.0064 -0.0020 0.0017 -0.1096 -0.0340 0.0293 Untitled_1::C35 -0.0003 0.0031 -0.0264 -0.0045 0.0529 -0.4539 Untitled_1::H21 0.0011 -0.0067 -0.0002 0.0196 -0.1156 -0.0033 Untitled_1::C36 0.0103 -0.0000 0.0144 0.1768 -0.0007 0.2472 Untitled_1::O4 -0.0004 0.0045 -0.0059 -0.0075 0.0774 -0.1009 Untitled_1::C37 -0.0014 -0.0054 -0.0112 -0.0246 -0.0920 -0.1919 Untitled_1::H22 0.0044 -0.0027 0.0003 0.0749 -0.0458 0.0044 Untitled_1::C38 -0.0010 0.0025 0.0014 -0.0168 0.0434 0.0235 Untitled_1::H23 -0.0073 -0.0045 -0.0012 -0.1256 -0.0772 -0.0208 Untitled_1::C39 0.0008 -0.0047 -0.0012 0.0138 -0.0806 -0.0199 Untitled_1::C40 0.0158 0.0071 0.0064 0.2719 0.1213 0.1097 Untitled_1::H24 -0.0075 -0.0062 -0.0004 -0.1291 -0.1062 -0.0067 Untitled_1::C41 -0.0080 0.0049 -0.0087 -0.1382 0.0838 -0.1487 Untitled_1::H25 0.0057 -0.0086 0.0016 0.0975 -0.1482 0.0275 Untitled_1::C44 -0.0081 -0.0013 0.0072 -0.1389 -0.0231 0.1232 Untitled_1::H28 -0.0075 -0.0139 0.0062 -0.1290 -0.2394 0.1069 Untitled_1::H29 -0.0075 -0.0057 0.0042 -0.1290 -0.0984 0.0718 Untitled_1::H30 0.0027 0.0066 0.0080 0.0460 0.1138 0.1376 Untitled_1::C45 0.0008 0.0016 -0.0055 0.0144 0.0281 -0.0940 Untitled_1::H31 -0.0017 -0.0017 -0.0111 -0.0286 -0.0295 -0.1908 Untitled_1::H32 -0.0018 -0.0006 -0.0040 -0.0301 -0.0111 -0.0684 Untitled_1::H33 -0.0035 0.0082 0.0026 -0.0600 0.1409 0.0454 Untitled_1::N3 0.0020 -0.0104 -0.0142 0.0337 -0.1780 -0.2444 Untitled_1::C43 0.0133 -0.0015 0.0100 0.2289 -0.0252 0.1716 Untitled_2::C1 -0.0017 -0.0067 -0.0045 -0.0300 -0.1152 -0.0778 Untitled_2::H1 -0.0019 0.0040 -0.0013 -0.0318 0.0684 -0.0221 Untitled_2::C2 -0.0032 -0.0013 -0.0065 -0.0546 -0.0224 -0.1115 Untitled_2::C3 0.0021 -0.0031 0.0011 0.0353 -0.0528 0.0191 Untitled_2::C4 -0.0026 0.0083 -0.0058 -0.0439 0.1433 -0.0988 Untitled_2::H2 0.0041 -0.0052 -0.0047 0.0701 -0.0895 -0.0815 Untitled_2::C5 0.0058 0.0036 -0.0047 0.0989 0.0616 -0.0811 Untitled_2::H3 0.0047 0.0040 -0.0049 0.0808 0.0679 -0.0835 Untitled_2::C6 -0.0015 -0.0026 -0.0047 -0.0255 -0.0445 -0.0809 Untitled_2::C7 0.0021 -0.0027 -0.0016 0.0357 -0.0466 -0.0277 Untitled_2::C8 -0.0070 0.0045 -0.0053 -0.1199 0.0767 -0.0915 Untitled_2::O1 -0.0010 0.0053 0.0049 -0.0173 0.0913 0.0839 Untitled_2::O2 0.0010 -0.0063 -0.0003 0.0170 -0.1086 -0.0053 Untitled_2::C9 -0.0001 -0.0017 0.0001 -0.0014 -0.0294 0.0023 Untitled_2::F1 -0.0024 0.0058 0.0000 -0.0412 0.0993 0.0001 Untitled_2::F2 -0.0025 0.0017 0.0012 -0.0434 0.0284 0.0212 Untitled_2::C10 -0.0041 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0.1442 0.3178 0.0690 Untitled_4::H19 -0.0000 -0.0095 0.0053 -0.0002 -0.1626 0.0904 Untitled_4::C34 -0.0042 0.0007 -0.0014 -0.0718 0.0119 -0.0239 Untitled_4::H20 -0.0047 0.0082 -0.0070 -0.0799 0.1414 -0.1201 Untitled_4::C35 0.0010 0.0054 -0.0206 0.0166 0.0923 -0.3544 Untitled_4::H21 0.0056 -0.0083 -0.0001 0.0968 -0.1424 -0.0013 Untitled_4::C36 0.0049 0.0003 -0.0156 0.0837 0.0049 -0.2681 Untitled_4::O4 -0.0168 0.0057 0.0046 -0.2889 0.0974 0.0792 Untitled_4::C37 0.0190 0.0154 0.0072 0.3266 0.2648 0.1232 Untitled_4::H22 -0.0219 0.0101 0.0033 -0.3758 0.1733 0.0574 Untitled_4::C38 0.0006 0.0048 0.0107 0.0096 0.0829 0.1838 Untitled_4::H23 -0.0119 -0.0134 0.0032 -0.2036 -0.2303 0.0541 Untitled_4::C39 0.0166 -0.0054 0.0249 0.2850 -0.0928 0.4278 Untitled_4::C40 0.0019 0.0062 0.0191 0.0329 0.1070 0.3274 Untitled_4::H24 -0.0305 -0.0081 -0.0105 -0.5235 -0.1393 -0.1810 Untitled_4::C41 -0.0005 0.0006 0.0011 -0.0081 0.0099 0.0186 Untitled_4::H25 -0.0059 0.0062 0.0037 -0.1017 0.1060 0.0642 Untitled_4::C44 -0.0008 -0.0002 -0.0009 -0.0139 -0.0042 -0.0146 Untitled_4::H28 -0.0026 -0.0005 0.0004 -0.0455 -0.0091 0.0075 Untitled_4::H29 0.0039 0.0004 0.0006 0.0669 0.0076 0.0110 Untitled_4::H30 -0.0023 -0.0010 -0.0024 -0.0402 -0.0173 -0.0415 Untitled_4::C45 0.0056 -0.0027 0.0170 0.0967 -0.0459 0.2924 Untitled_4::H31 -0.0155 -0.0033 0.0066 -0.2668 -0.0573 0.1129 Untitled_4::H32 0.0000 0.0104 -0.0000 0.0004 0.1791 -0.0004 Untitled_4::H33 -0.0001 0.0050 -0.0013 -0.0011 0.0865 -0.0230 Untitled_4::N3 0.0008 0.0051 -0.0150 0.0145 0.0875 -0.2572 Untitled_4::C43 -0.0090 0.0099 -0.0105 -0.1544 0.1693 -0.1806 Untitled_5::C1 -0.0062 -0.0008 0.0168 -0.1062 -0.0139 0.2877 Untitled_5::H1 -0.0020 -0.0033 -0.0044 -0.0341 -0.0562 -0.0758 Untitled_5::C2 0.0028 0.0060 0.0009 0.0488 0.1038 0.0161 Untitled_5::C3 -0.0045 -0.0036 0.0027 -0.0776 -0.0622 0.0467 Untitled_5::C4 0.0083 0.0010 -0.0068 0.1417 0.0166 -0.1166 Untitled_5::H2 0.0011 -0.0066 0.0027 0.0184 -0.1126 0.0466 Untitled_5::C5 0.0026 -0.0024 0.0026 0.0453 -0.0412 0.0446 Untitled_5::H3 0.0046 -0.0005 0.0047 0.0791 -0.0088 0.0811 Untitled_5::C6 0.0009 -0.0033 -0.0002 0.0152 -0.0572 -0.0035 Untitled_5::C7 0.0001 -0.0327 0.0029 0.0020 -0.5618 0.0506 Untitled_5::C8 0.0328 0.0451 -0.0669 0.5635 0.7743 -1.1483 Untitled_5::O1 0.0100 0.0163 -0.0026 0.1724 0.2805 -0.0454 Untitled_5::O2 -0.0303 -0.0476 0.0444 -0.5197 -0.8170 0.7617 Untitled_5::C9 -0.0139 0.0002 -0.0037 -0.2382 0.0031 -0.0627 Untitled_5::F1 -0.0035 -0.0020 0.0017 -0.0594 -0.0350 0.0300 Untitled_5::F2 -0.0066 0.0036 -0.0036 -0.1141 0.0626 -0.0619 Untitled_5::C10 0.0027 0.0031 -0.0029 0.0465 0.0531 -0.0502 Untitled_5::C11 0.0010 -0.0102 0.0028 0.0179 -0.1752 0.0488 Untitled_5::H5 -0.0067 0.0060 -0.0032 -0.1156 0.1037 -0.0541 Untitled_5::C12 -0.0007 -0.0009 0.0065 -0.0123 -0.0149 0.1124 Untitled_5::C13 0.0013 -0.0029 0.0025 0.0217 -0.0506 0.0430 Untitled_5::H6 -0.0090 0.0052 0.0034 -0.1538 0.0899 0.0592 Untitled_5::C14 -0.0029 0.0128 -0.0060 -0.0500 0.2192 -0.1033 Untitled_5::H7 -0.0052 -0.0061 0.0096 -0.0899 -0.1045 0.1645 Untitled_5::C15 0.0011 0.0022 -0.0010 0.0186 0.0386 -0.0169 Untitled_5::C16 0.0056 0.0018 -0.0015 0.0966 0.0313 -0.0256 Untitled_5::C17 0.0076 0.0067 -0.0073 0.1298 0.1144 -0.1249 Untitled_5::N2 -0.0060 0.0053 0.0014 -0.1026 0.0903 0.0235 Untitled_5::H8 -0.0060 -0.0034 0.0093 -0.1023 -0.0590 0.1596 Untitled_5::H9 -0.0058 -0.0019 0.0024 -0.0996 -0.0334 0.0411 Untitled_5::C18 -0.0103 0.0054 -0.0002 -0.1765 0.0921 -0.0040 Untitled_5::H10 0.0028 0.0066 0.0005 0.0487 0.1128 0.0087 Untitled_5::C19 -0.0066 -0.0114 0.0076 -0.1135 -0.1954 0.1303 Untitled_5::H11 0.0023 -0.0050 0.0012 0.0388 -0.0860 0.0203 Untitled_5::C20 0.0078 0.0064 0.0004 0.1341 0.1104 0.0069 Untitled_5::C21 0.0099 0.0001 -0.0066 0.1701 0.0011 -0.1139 Untitled_5::H12 -0.0038 -0.0034 -0.0012 -0.0656 -0.0578 -0.0207 Untitled_5::C22 0.0135 0.0020 -0.0012 0.2322 0.0346 -0.0200 Untitled_5::H13 0.0056 -0.0041 0.0029 0.0962 -0.0710 0.0503 Untitled_5::C23 0.0035 0.0049 -0.0027 0.0607 0.0839 -0.0464 Untitled_5::O3 -0.0074 -0.0022 0.0066 -0.1265 -0.0372 0.1132 Untitled_5::C24 -0.0067 -0.0028 0.0146 -0.1154 -0.0478 0.2508 Untitled_5::H14 0.0224 0.0145 0.0110 0.3855 0.2498 0.1886 Untitled_5::C25 -0.0341 -0.0095 -0.0115 -0.5849 -0.1630 -0.1971 Untitled_5::H15 0.0165 -0.0128 -0.0012 0.2836 -0.2201 -0.0203 Untitled_5::C26 -0.0127 0.0217 -0.0285 -0.2176 0.3726 -0.4886 Untitled_5::C27 -0.0079 0.0220 0.0113 -0.1360 0.3772 0.1940 Untitled_5::H16 0.0292 -0.0015 -0.0026 0.5017 -0.0258 -0.0450 Untitled_5::C28 -0.0009 0.0125 -0.0062 -0.0152 0.2143 -0.1065 Untitled_5::H17 0.0014 0.0060 0.0034 0.0232 0.1024 0.0587 Untitled_5::C29 0.0087 -0.0057 0.0094 0.1495 -0.0978 0.1619 Untitled_5::C30 0.0086 -0.0186 -0.0152 0.1479 -0.3199 -0.2615 Untitled_5::C31 0.0153 0.0081 0.0212 0.2629 0.1393 0.3635 Untitled_5::C32 -0.0209 0.0040 0.0019 -0.3587 0.0692 0.0322 Untitled_5::H19 0.0078 0.0016 0.0099 0.1348 0.0272 0.1705 Untitled_5::C34 -0.0067 0.0078 -0.0311 -0.1147 0.1343 -0.5338 Untitled_5::H20 0.0078 -0.0117 0.0020 0.1335 -0.2001 0.0340 Untitled_5::C35 -0.0288 -0.0141 0.0108 -0.4943 -0.2424 0.1863 Untitled_5::H21 0.0121 0.0065 -0.0073 0.2084 0.1115 -0.1259 Untitled_5::C36 -0.0216 0.0010 0.0252 -0.3708 0.0180 0.4325 Untitled_5::O4 -0.0019 0.0049 0.0054 -0.0328 0.0840 0.0925 Untitled_5::C37 0.0073 0.0078 -0.0044 0.1261 0.1341 -0.0754 Untitled_5::H22 -0.0007 0.0073 -0.0057 -0.0124 0.1255 -0.0973 Untitled_5::C38 0.0008 0.0187 -0.0240 0.0137 0.3207 -0.4120 Untitled_5::H23 -0.0015 -0.0027 0.0031 -0.0262 -0.0466 0.0531 Untitled_5::C39 0.0051 -0.0248 0.0343 0.0870 -0.4259 0.5890 Untitled_5::C40 -0.0211 -0.0079 0.0038 -0.3628 -0.1352 0.0657 Untitled_5::H24 0.0109 -0.0007 -0.0052 0.1868 -0.0122 -0.0895 Untitled_5::C41 -0.0059 -0.0006 -0.0144 -0.1021 -0.0095 -0.2477 Untitled_5::H25 0.0183 -0.0027 0.0108 0.3135 -0.0458 0.1860 Untitled_5::C44 -0.0034 -0.0057 -0.0019 -0.0588 -0.0977 -0.0332 Untitled_5::H28 0.0032 0.0026 -0.0049 0.0546 0.0439 -0.0842 Untitled_5::H29 0.0013 -0.0075 -0.0032 0.0225 -0.1290 -0.0554 Untitled_5::H30 -0.0031 0.0098 0.0067 -0.0532 0.1689 0.1148 Untitled_5::C45 -0.0227 0.0356 0.0117 -0.3890 0.6116 0.2007 Untitled_5::H31 0.0187 -0.0200 -0.0058 0.3212 -0.3440 -0.1002 Untitled_5::H32 0.0142 -0.0183 -0.0142 0.2433 -0.3140 -0.2441 Untitled_5::H33 -0.0155 -0.0045 0.0129 -0.2656 -0.0768 0.2223 Untitled_5::N3 -0.0019 0.0047 0.0125 -0.0322 0.0800 0.2146 Untitled_5::C43 -0.0101 -0.0204 -0.0033 -0.1733 -0.3497 -0.0573 Untitled_6::C1 -0.0126 0.0015 -0.0113 -0.2170 0.0266 -0.1940 Untitled_6::H1 0.0040 -0.0056 -0.0112 0.0693 -0.0959 -0.1916 Untitled_6::C2 -0.0214 0.0110 -0.0143 -0.3669 0.1885 -0.2463 Untitled_6::C3 -0.0058 0.0034 0.0160 -0.0988 0.0577 0.2744 Untitled_6::C4 -0.0336 0.0017 -0.0009 -0.5766 0.0298 -0.0161 Untitled_6::H2 0.0079 -0.0132 0.0038 0.1364 -0.2274 0.0649 Untitled_6::C5 -0.0022 0.0067 -0.0103 -0.0372 0.1146 -0.1767 Untitled_6::H3 0.0005 -0.0025 0.0021 0.0086 -0.0426 0.0355 Untitled_6::C6 -0.0088 -0.0126 -0.0051 -0.1515 -0.2168 -0.0877 Untitled_6::C7 0.1543 0.0542 0.0418 2.6505 0.9308 0.7180 maximum gradient = 2.8995 Untitled_6::C8 0.0616 -0.0573 0.0275 1.0577 -0.9838 0.4724 Untitled_6::O1 -0.1126 -0.0702 -0.0353 -1.9341 -1.2052 -0.6060 Untitled_6::O2 -0.0267 0.0075 -0.0143 -0.4579 0.1296 -0.2452 Untitled_6::C9 0.0020 0.0251 0.0199 0.0347 0.4315 0.3417 Untitled_6::F1 -0.0011 -0.0223 -0.0170 -0.0182 -0.3822 -0.2917 Untitled_6::F2 -0.0021 0.0091 0.0294 -0.0365 0.1555 0.5041 Untitled_6::C10 -0.0911 -0.0041 -0.0212 -1.5648 -0.0701 -0.3638 Untitled_6::C11 -0.0032 0.0082 0.0244 -0.0553 0.1404 0.4193 Untitled_6::H5 0.0265 -0.0001 0.0044 0.4559 -0.0017 0.0756 Untitled_6::C12 0.0113 0.0128 0.0061 0.1941 0.2196 0.1051 Untitled_6::C13 -0.0138 0.0025 0.0050 -0.2375 0.0434 0.0855 Untitled_6::H6 0.0221 0.0083 0.0021 0.3798 0.1430 0.0361 Untitled_6::C14 -0.0083 -0.0049 0.0052 -0.1432 -0.0841 0.0893 Untitled_6::H7 -0.0097 -0.0030 -0.0005 -0.1671 -0.0519 -0.0087 Untitled_6::C15 -0.0040 -0.0325 0.0016 -0.0684 -0.5582 0.0281 Untitled_6::C16 -0.0002 0.0030 -0.0245 -0.0040 0.0511 -0.4200 Untitled_6::C17 0.0016 -0.0010 0.0246 0.0277 -0.0180 0.4233 Untitled_6::N2 0.0059 0.0218 -0.0087 0.1011 0.3744 -0.1497 Untitled_6::H8 0.0093 0.0075 -0.0085 0.1597 0.1295 -0.1460 Untitled_6::H9 -0.0054 0.0027 0.0007 -0.0932 0.0463 0.0120 Untitled_6::C18 0.0007 0.0012 -0.0131 0.0125 0.0201 -0.2253 Untitled_6::H10 0.0089 0.0067 -0.0109 0.1521 0.1147 -0.1863 Untitled_6::C19 0.0021 -0.0011 0.0099 0.0367 -0.0191 0.1701 Untitled_6::H11 0.0039 -0.0005 -0.0063 0.0664 -0.0090 -0.1079 Untitled_6::C20 -0.0022 0.0003 -0.0022 -0.0370 0.0056 -0.0376 Untitled_6::C21 0.0078 -0.0032 0.0098 0.1343 -0.0545 0.1683 Untitled_6::H12 0.0118 0.0055 -0.0091 0.2025 0.0937 -0.1570 Untitled_6::C22 0.0023 0.0048 0.0006 0.0387 0.0826 0.0110 Untitled_6::H13 0.0070 -0.0037 -0.0031 0.1198 -0.0633 -0.0535 Untitled_6::C23 -0.0075 -0.0114 -0.0132 -0.1293 -0.1954 -0.2274 Untitled_6::O3 0.0078 0.0039 0.0136 0.1347 0.0671 0.2333 Untitled_6::C24 -0.0075 -0.0013 -0.0163 -0.1280 -0.0223 -0.2798 Untitled_6::H14 -0.0003 0.0031 -0.0074 -0.0053 0.0540 -0.1268 Untitled_6::C25 0.0015 0.0085 -0.0063 0.0251 0.1465 -0.1085 Untitled_6::H15 -0.0037 0.0026 0.0034 -0.0631 0.0447 0.0578 Untitled_6::C26 0.0018 -0.0070 -0.0003 0.0308 -0.1203 -0.0044 Untitled_6::C27 0.0077 0.0004 0.0088 0.1318 0.0068 0.1518 Untitled_6::H16 0.0005 -0.0044 -0.0033 0.0094 -0.0764 -0.0559 Untitled_6::C28 0.0042 -0.0410 0.0081 0.0714 -0.7034 0.1393 Untitled_6::H17 -0.0043 0.0011 -0.0044 -0.0741 0.0193 -0.0749 Untitled_6::C29 0.0110 -0.0032 -0.0126 0.1897 -0.0558 -0.2162 Untitled_6::C30 -0.0404 -0.0250 -0.0186 -0.6938 -0.4300 -0.3193 Untitled_6::C31 0.0161 0.0269 0.0086 0.2763 0.4621 0.1471 Untitled_6::C32 0.0209 -0.0115 0.0082 0.3586 -0.1966 0.1411 Untitled_6::H19 -0.0004 -0.0067 -0.0273 -0.0063 -0.1155 -0.4697 Untitled_6::C34 0.0089 -0.0238 -0.0022 0.1531 -0.4091 -0.0376 Untitled_6::H20 -0.0054 0.0284 -0.0076 -0.0924 0.4879 -0.1313 Untitled_6::C35 0.0089 -0.0007 0.0133 0.1535 -0.0127 0.2277 Untitled_6::H21 -0.0089 0.0005 -0.0019 -0.1536 0.0093 -0.0319 Untitled_6::C36 -0.0025 0.0076 -0.0266 -0.0422 0.1311 -0.4569 Untitled_6::O4 -0.0038 -0.0019 0.0207 -0.0651 -0.0322 0.3562 Untitled_6::C37 -0.0057 0.0101 -0.0029 -0.0983 0.1738 -0.0492 Untitled_6::H22 -0.0010 -0.0051 0.0070 -0.0167 -0.0872 0.1202 Untitled_6::C38 0.0028 -0.0099 -0.0041 0.0485 -0.1700 -0.0698 Untitled_6::H23 -0.0032 -0.0023 0.0021 -0.0553 -0.0399 0.0356 Untitled_6::C39 0.0015 -0.0008 -0.0035 0.0254 -0.0138 -0.0598 Untitled_6::C40 0.0038 -0.0081 -0.0047 0.0648 -0.1387 -0.0802 Untitled_6::H24 -0.0007 -0.0034 0.0038 -0.0127 -0.0584 0.0657 Untitled_6::C41 -0.0011 -0.0079 0.0029 -0.0190 -0.1349 0.0506 Untitled_6::H25 -0.0003 -0.0051 0.0055 -0.0048 -0.0869 0.0952 Untitled_6::C44 -0.0715 0.0327 -0.0038 -1.2275 0.5623 -0.0658 Untitled_6::H28 -0.0083 0.0095 0.0009 -0.1420 0.1629 0.0158 Untitled_6::H29 0.0326 -0.0303 -0.0057 0.5597 -0.5210 -0.0984 Untitled_6::H30 0.0310 -0.0153 0.0045 0.5324 -0.2621 0.0768 Untitled_6::C45 0.0229 -0.0020 0.0105 0.3925 -0.0337 0.1797 Untitled_6::H31 0.0009 0.0156 -0.0113 0.0152 0.2680 -0.1946 Untitled_6::H32 0.0030 0.0043 0.0014 0.0522 0.0734 0.0236 Untitled_6::H33 0.0006 -0.0002 -0.0079 0.0111 -0.0027 -0.1356 Untitled_6::N3 -0.0152 0.0226 -0.0163 -0.2615 0.3881 -0.2794 Untitled_6::C43 0.0029 0.0018 -0.0038 0.0503 0.0302 -0.0649 H_head 0.0077 0.0004 -0.0077 0.1321 0.0066 -0.1314 H_tail 0.0022 0.0024 0.0023 0.0379 0.0407 0.0388 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- Untitled_1::C1 0.725 1.522 0.048 2.295 Untitled_1::H1 0.168 0.003 0.000 0.171 Untitled_1::C2 0.689 1.518 0.038 2.245 Untitled_1::C3 0.666 1.416 0.030 2.112 Untitled_1::C4 0.680 1.501 0.038 2.219 Untitled_1::H2 0.167 0.002 0.000 0.169 Untitled_1::C5 0.679 1.418 0.029 2.126 Untitled_1::H3 0.143 0.003 0.000 0.146 Untitled_1::C6 0.674 1.460 0.039 2.173 Untitled_1::C7 0.693 1.402 0.085 2.180 Untitled_1::C8 0.696 1.412 0.089 2.197 Untitled_1::O1 1.275 2.893 0.023 4.191 Untitled_1::O2 1.277 2.895 0.024 4.196 Untitled_1::C9 0.672 1.392 0.061 2.124 Untitled_1::F1 1.473 3.685 0.001 5.158 Untitled_1::F2 1.480 3.729 0.011 5.220 Untitled_1::C10 0.684 1.476 0.033 2.193 Untitled_1::C11 0.671 1.396 0.048 2.115 Untitled_1::H5 0.170 0.002 0.000 0.172 Untitled_1::C12 0.688 1.513 0.037 2.238 Untitled_1::C13 0.702 1.504 0.036 2.242 Untitled_1::H6 0.167 0.002 0.000 0.169 Untitled_1::C14 0.693 1.502 0.033 2.227 Untitled_1::H7 0.168 0.003 0.000 0.171 Untitled_1::C15 0.697 1.527 0.042 2.267 Untitled_1::C16 0.688 1.470 0.040 2.198 Untitled_1::C17 0.686 1.492 0.040 2.218 Untitled_1::N2 0.961 2.213 0.037 3.211 Untitled_1::H8 0.164 0.002 0.000 0.167 Untitled_1::H9 0.164 0.002 0.000 0.166 Untitled_1::C18 0.682 1.476 0.045 2.203 Untitled_1::H10 0.164 0.002 0.000 0.167 Untitled_1::C19 0.693 1.497 0.032 2.222 Untitled_1::H11 0.165 0.002 0.000 0.167 Untitled_1::C20 0.698 1.499 0.032 2.229 Untitled_1::C21 0.697 1.502 0.033 2.232 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0.002 0.000 0.166 Untitled_5::C41 0.695 1.496 0.032 2.223 Untitled_5::H25 0.161 0.002 0.000 0.164 Untitled_5::C44 0.677 1.530 0.027 2.233 Untitled_5::H28 0.165 0.002 0.000 0.168 Untitled_5::H29 0.165 0.002 0.000 0.167 Untitled_5::H30 0.167 0.002 0.000 0.169 Untitled_5::C45 0.677 1.529 0.027 2.233 Untitled_5::H31 0.165 0.002 0.000 0.167 Untitled_5::H32 0.169 0.002 0.000 0.172 Untitled_5::H33 0.167 0.002 0.000 0.170 Untitled_5::N3 0.965 2.244 0.032 3.241 Untitled_5::C43 0.683 1.479 0.047 2.209 Untitled_6::C1 0.680 1.510 0.034 2.225 Untitled_6::H1 0.163 0.003 0.000 0.166 Untitled_6::C2 0.672 1.488 0.040 2.201 Untitled_6::C3 0.662 1.440 0.032 2.134 Untitled_6::C4 0.672 1.487 0.036 2.194 Untitled_6::H2 0.169 0.002 0.000 0.172 Untitled_6::C5 0.678 1.389 0.051 2.118 Untitled_6::H3 0.170 0.002 0.000 0.173 Untitled_6::C6 0.660 1.419 0.033 2.112 Untitled_6::C7 0.688 1.442 0.084 2.213 Untitled_6::C8 0.691 1.451 0.090 2.233 Untitled_6::O1 1.279 2.849 0.019 4.147 Untitled_6::O2 1.272 2.896 0.022 4.190 Untitled_6::C9 0.671 1.287 0.071 2.029 Untitled_6::F1 1.483 3.731 0.010 5.224 Untitled_6::F2 1.482 3.715 0.009 5.206 Untitled_6::C10 0.687 1.488 0.036 2.211 Untitled_6::C11 0.691 1.453 0.031 2.175 Untitled_6::H5 0.163 0.002 0.000 0.165 Untitled_6::C12 0.683 1.478 0.035 2.196 Untitled_6::C13 0.674 1.507 0.038 2.220 Untitled_6::H6 0.162 0.002 0.000 0.165 Untitled_6::C14 0.682 1.556 0.042 2.280 Untitled_6::H7 0.168 0.003 0.000 0.171 Untitled_6::C15 0.703 1.545 0.043 2.291 Untitled_6::C16 0.679 1.450 0.038 2.167 Untitled_6::C17 0.698 1.526 0.044 2.268 Untitled_6::N2 0.961 2.221 0.037 3.218 Untitled_6::H8 0.162 0.002 0.000 0.164 Untitled_6::H9 0.167 0.003 0.000 0.170 Untitled_6::C18 0.685 1.484 0.047 2.216 Untitled_6::H10 0.166 0.003 0.000 0.168 Untitled_6::C19 0.695 1.511 0.033 2.239 Untitled_6::H11 0.165 0.002 0.000 0.167 Untitled_6::C20 0.698 1.514 0.033 2.245 Untitled_6::C21 0.696 1.512 0.033 2.241 Untitled_6::H12 0.170 0.002 0.000 0.172 Untitled_6::C22 0.699 1.516 0.034 2.250 Untitled_6::H13 0.164 0.002 0.000 0.166 Untitled_6::C23 0.690 1.469 0.056 2.215 Untitled_6::O3 1.249 2.929 0.023 4.202 Untitled_6::C24 0.690 1.461 0.057 2.207 Untitled_6::H14 0.165 0.002 0.000 0.168 Untitled_6::C25 0.701 1.492 0.032 2.225 Untitled_6::H15 0.163 0.002 0.000 0.165 Untitled_6::C26 0.673 1.523 0.038 2.234 Untitled_6::C27 0.676 1.463 0.034 2.173 Untitled_6::H16 0.167 0.002 0.000 0.169 Untitled_6::C28 0.679 1.450 0.034 2.163 Untitled_6::H17 0.165 0.002 0.000 0.167 Untitled_6::C29 0.689 1.400 0.053 2.142 Untitled_6::C30 0.673 1.490 0.036 2.198 Untitled_6::C31 0.671 1.485 0.042 2.197 Untitled_6::C32 0.682 1.464 0.036 2.183 Untitled_6::H19 0.164 0.002 0.000 0.167 Untitled_6::C34 0.702 1.452 0.032 2.187 Untitled_6::H20 0.163 0.002 0.000 0.166 Untitled_6::C35 0.701 1.502 0.033 2.236 Untitled_6::H21 0.163 0.002 0.000 0.165 Untitled_6::C36 0.746 1.292 0.046 2.085 Untitled_6::O4 1.261 2.905 0.026 4.192 Untitled_6::C37 0.697 1.479 0.055 2.230 Untitled_6::H22 0.165 0.003 0.000 0.167 Untitled_6::C38 0.700 1.530 0.035 2.265 Untitled_6::H23 0.166 0.002 0.000 0.168 Untitled_6::C39 0.703 1.518 0.034 2.255 Untitled_6::C40 0.698 1.510 0.033 2.241 Untitled_6::H24 0.162 0.002 0.000 0.165 Untitled_6::C41 0.696 1.502 0.033 2.230 Untitled_6::H25 0.164 0.002 0.000 0.167 Untitled_6::C44 0.676 1.529 0.026 2.231 Untitled_6::H28 0.165 0.002 0.000 0.168 Untitled_6::H29 0.166 0.002 0.000 0.169 Untitled_6::H30 0.168 0.002 0.000 0.171 Untitled_6::C45 0.679 1.520 0.027 2.227 Untitled_6::H31 0.167 0.002 0.000 0.169 Untitled_6::H32 0.165 0.002 0.000 0.168 Untitled_6::H33 0.166 0.002 0.000 0.168 Untitled_6::N3 0.978 2.259 0.029 3.266 Untitled_6::C43 0.686 1.491 0.048 2.225 H_head 0.165 0.002 0.000 0.167 H_tail 0.158 0.004 0.000 0.162 Analysis of the electronic structure: The system is a semiconductor with a direct gap of 0.002 eV. The valence band (#748) maximum is located near (0.00 0.00 0.00), at -0.013 eV with respect to the Fermi level. The conduction band (#749) minimum is located near (0.00 0.00 0.00), at -0.010 eV with respect to the Fermi level. The center of the gap is located at -0.011481 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 0.183 x 0.183 x 0.183 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 1026:Stage_1/CHGCAR There are 8 symmetry-unique k-points Density: 1.330 Mg/m^3 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- Untitled_1::C1 0.725 1.522 0.048 2.295 Untitled_1::H1 0.168 0.003 0.000 0.171 Untitled_1::C2 0.689 1.518 0.038 2.245 Untitled_1::C3 0.666 1.416 0.030 2.112 Untitled_1::C4 0.680 1.501 0.038 2.219 Untitled_1::H2 0.167 0.002 0.000 0.169 Untitled_1::C5 0.679 1.417 0.029 2.125 Untitled_1::H3 0.143 0.003 0.000 0.146 Untitled_1::C6 0.675 1.461 0.039 2.175 Untitled_1::C7 0.693 1.402 0.085 2.180 Untitled_1::C8 0.696 1.412 0.089 2.197 Untitled_1::O1 1.275 2.893 0.023 4.191 Untitled_1::O2 1.277 2.895 0.024 4.196 Untitled_1::C9 0.672 1.391 0.062 2.124 Untitled_1::F1 1.473 3.607 0.001 5.080 Untitled_1::F2 1.480 3.729 0.011 5.220 Untitled_1::C10 0.684 1.495 0.033 2.212 Untitled_1::C11 0.671 1.397 0.048 2.117 Untitled_1::H5 0.170 0.002 0.000 0.172 Untitled_1::C12 0.688 1.515 0.037 2.240 Untitled_1::C13 0.702 1.504 0.036 2.243 Untitled_1::H6 0.167 0.002 0.000 0.169 Untitled_1::C14 0.693 1.523 0.033 2.249 Untitled_1::H7 0.168 0.003 0.000 0.171 Untitled_1::C15 0.697 1.527 0.042 2.267 Untitled_1::C16 0.688 1.473 0.040 2.201 Untitled_1::C17 0.686 1.504 0.040 2.230 Untitled_1::N2 0.961 2.214 0.037 3.212 Untitled_1::H8 0.164 0.002 0.000 0.167 Untitled_1::H9 0.164 0.002 0.000 0.166 Untitled_1::C18 0.682 1.476 0.045 2.203 Untitled_1::H10 0.164 0.002 0.000 0.167 Untitled_1::C19 0.693 1.498 0.032 2.223 Untitled_1::H11 0.165 0.002 0.000 0.167 Untitled_1::C20 0.698 1.499 0.032 2.229 Untitled_1::C21 0.697 1.502 0.033 2.233 Untitled_1::H12 0.167 0.002 0.000 0.169 Untitled_1::C22 0.697 1.499 0.032 2.228 Untitled_1::H13 0.165 0.002 0.000 0.168 Untitled_1::C23 0.679 1.435 0.055 2.169 Untitled_1::O3 1.223 2.946 0.018 4.187 Untitled_1::C24 0.680 1.421 0.055 2.156 Untitled_1::H14 0.167 0.002 0.000 0.169 Untitled_1::C25 0.697 1.493 0.032 2.222 Untitled_1::H15 0.162 0.002 0.000 0.165 Untitled_1::C26 0.697 1.478 0.032 2.206 Untitled_1::C27 0.699 1.512 0.033 2.243 Untitled_1::H16 0.170 0.003 0.000 0.173 Untitled_1::C28 0.697 1.485 0.033 2.214 Untitled_1::H17 0.167 0.002 0.000 0.169 Untitled_1::C29 0.687 1.494 0.038 2.219 Untitled_1::C30 0.690 1.404 0.033 2.128 Untitled_1::C31 0.707 1.514 0.041 2.262 Untitled_1::C32 0.704 1.516 0.035 2.255 Untitled_1::H19 0.165 0.002 0.000 0.168 Untitled_1::C34 0.675 1.432 0.038 2.144 Untitled_1::H20 0.168 0.002 0.000 0.170 Untitled_1::C35 0.683 1.492 0.039 2.214 Untitled_1::H21 0.165 0.002 0.000 0.167 Untitled_1::C36 0.660 1.391 0.051 2.102 Untitled_1::O4 1.251 2.871 0.019 4.141 Untitled_1::C37 0.683 1.436 0.050 2.169 Untitled_1::H22 0.164 0.002 0.000 0.167 Untitled_1::C38 0.695 1.499 0.032 2.227 Untitled_1::H23 0.169 0.002 0.000 0.171 Untitled_1::C39 0.694 1.489 0.033 2.217 Untitled_1::C40 0.702 1.496 0.033 2.231 Untitled_1::H24 0.167 0.002 0.000 0.169 Untitled_1::C41 0.695 1.489 0.033 2.216 Untitled_1::H25 0.164 0.002 0.000 0.166 Untitled_1::C44 0.673 1.508 0.026 2.206 Untitled_1::H28 0.164 0.002 0.000 0.166 Untitled_1::H29 0.165 0.002 0.000 0.167 Untitled_1::H30 0.159 0.002 0.000 0.161 Untitled_1::C45 0.679 1.527 0.027 2.233 Untitled_1::H31 0.166 0.002 0.000 0.168 Untitled_1::H32 0.167 0.002 0.000 0.169 Untitled_1::H33 0.160 0.002 0.000 0.162 Untitled_1::N3 0.959 2.170 0.026 3.155 Untitled_1::C43 0.696 1.494 0.033 2.223 Untitled_2::C1 0.700 1.518 0.038 2.256 Untitled_2::H1 0.164 0.002 0.000 0.166 Untitled_2::C2 0.702 1.530 0.039 2.272 Untitled_2::C3 0.696 1.494 0.033 2.222 Untitled_2::C4 0.696 1.489 0.033 2.218 Untitled_2::H2 0.164 0.002 0.000 0.167 Untitled_2::C5 0.697 1.480 0.032 2.208 Untitled_2::H3 0.164 0.002 0.000 0.166 Untitled_2::C6 0.694 1.478 0.035 2.207 Untitled_2::C7 0.696 1.443 0.089 2.228 Untitled_2::C8 0.696 1.439 0.090 2.226 Untitled_2::O1 1.274 2.894 0.023 4.191 Untitled_2::O2 1.280 2.880 0.024 4.184 Untitled_2::C9 0.665 1.309 0.075 2.049 Untitled_2::F1 1.482 3.718 0.010 5.209 Untitled_2::F2 1.480 3.721 0.009 5.210 Untitled_2::C10 0.689 1.488 0.035 2.212 Untitled_2::C11 0.692 1.487 0.032 2.212 Untitled_2::H5 0.165 0.002 0.000 0.167 Untitled_2::C12 0.690 1.505 0.038 2.234 Untitled_2::C13 0.694 1.497 0.033 2.224 Untitled_2::H6 0.165 0.002 0.000 0.167 Untitled_2::C14 0.703 1.512 0.035 2.250 Untitled_2::H7 0.163 0.003 0.000 0.166 Untitled_2::C15 0.699 1.532 0.041 2.273 Untitled_2::C16 0.681 1.481 0.039 2.201 Untitled_2::C17 0.688 1.507 0.042 2.236 Untitled_2::N2 0.965 2.220 0.039 3.224 Untitled_2::H8 0.163 0.002 0.000 0.166 Untitled_2::H9 0.165 0.002 0.000 0.167 Untitled_2::C18 0.684 1.488 0.046 2.218 Untitled_2::H10 0.166 0.002 0.000 0.168 Untitled_2::C19 0.696 1.510 0.033 2.240 Untitled_2::H11 0.166 0.002 0.000 0.169 Untitled_2::C20 0.701 1.518 0.033 2.251 Untitled_2::C21 0.693 1.502 0.033 2.227 Untitled_2::H12 0.164 0.002 0.000 0.167 Untitled_2::C22 0.694 1.505 0.032 2.232 Untitled_2::H13 0.164 0.002 0.000 0.167 Untitled_2::C23 0.688 1.456 0.056 2.200 Untitled_2::O3 1.245 2.919 0.021 4.185 Untitled_2::C24 0.688 1.461 0.055 2.205 Untitled_2::H14 0.166 0.002 0.000 0.168 Untitled_2::C25 0.698 1.504 0.032 2.235 Untitled_2::H15 0.164 0.002 0.000 0.166 Untitled_2::C26 0.696 1.492 0.033 2.221 Untitled_2::C27 0.698 1.514 0.033 2.246 Untitled_2::H16 0.165 0.002 0.000 0.167 Untitled_2::C28 0.698 1.498 0.033 2.229 Untitled_2::H17 0.167 0.002 0.000 0.169 Untitled_2::C29 0.693 1.475 0.036 2.204 Untitled_2::C30 0.656 1.446 0.038 2.140 Untitled_2::C31 0.690 1.447 0.035 2.172 Untitled_2::C32 0.685 1.514 0.031 2.230 Untitled_2::H19 0.164 0.002 0.000 0.166 Untitled_2::C34 0.693 1.484 0.032 2.209 Untitled_2::H20 0.166 0.002 0.000 0.168 Untitled_2::C35 0.692 1.515 0.032 2.239 Untitled_2::H21 0.165 0.002 0.000 0.167 Untitled_2::C36 0.694 1.441 0.060 2.195 Untitled_2::O4 1.245 2.943 0.023 4.211 Untitled_2::C37 0.687 1.457 0.055 2.199 Untitled_2::H22 0.165 0.002 0.000 0.168 Untitled_2::C38 0.695 1.503 0.032 2.230 Untitled_2::H23 0.164 0.002 0.000 0.166 Untitled_2::C39 0.696 1.496 0.032 2.224 Untitled_2::C40 0.693 1.502 0.033 2.228 Untitled_2::H24 0.163 0.002 0.000 0.165 Untitled_2::C41 0.699 1.498 0.033 2.230 Untitled_2::H25 0.168 0.003 0.000 0.170 Untitled_2::C44 0.674 1.495 0.025 2.194 Untitled_2::H28 0.165 0.002 0.000 0.167 Untitled_2::H29 0.164 0.002 0.000 0.166 Untitled_2::H30 0.165 0.002 0.000 0.167 Untitled_2::C45 0.680 1.496 0.026 2.202 Untitled_2::H31 0.166 0.002 0.000 0.168 Untitled_2::H32 0.165 0.002 0.000 0.167 Untitled_2::H33 0.166 0.002 0.000 0.168 Untitled_2::N3 0.964 2.212 0.031 3.207 Untitled_2::C43 0.679 1.458 0.043 2.180 Untitled_3::C1 0.698 1.559 0.042 2.298 Untitled_3::H1 0.145 0.003 0.000 0.148 Untitled_3::C2 0.699 1.524 0.040 2.262 Untitled_3::C3 0.708 1.473 0.032 2.212 Untitled_3::C4 0.697 1.505 0.042 2.244 Untitled_3::H2 0.161 0.002 0.000 0.163 Untitled_3::C5 0.703 1.507 0.034 2.244 Untitled_3::H3 0.166 0.002 0.000 0.169 Untitled_3::C6 0.702 1.479 0.040 2.221 Untitled_3::C7 0.699 1.417 0.085 2.200 Untitled_3::C8 0.683 1.421 0.071 2.176 Untitled_3::O1 1.279 2.845 0.023 4.148 Untitled_3::O2 1.247 2.935 0.019 4.201 Untitled_3::C9 0.671 1.341 0.055 2.067 Untitled_3::F1 1.480 3.720 0.010 5.210 Untitled_3::F2 1.484 3.703 0.007 5.193 Untitled_3::C10 0.693 1.436 0.034 2.164 Untitled_3::C11 0.678 1.514 0.039 2.230 Untitled_3::H5 0.162 0.002 0.000 0.165 Untitled_3::C12 0.698 1.528 0.040 2.267 Untitled_3::C13 0.690 1.480 0.032 2.202 Untitled_3::H6 0.165 0.002 0.000 0.167 Untitled_3::C14 0.696 1.460 0.032 2.188 Untitled_3::H7 0.165 0.002 0.000 0.167 Untitled_3::C15 0.689 1.512 0.038 2.240 Untitled_3::C16 0.694 1.515 0.043 2.251 Untitled_3::C17 0.683 1.472 0.040 2.194 Untitled_3::N2 0.965 2.225 0.039 3.228 Untitled_3::H8 0.166 0.002 0.000 0.169 Untitled_3::H9 0.163 0.002 0.000 0.166 Untitled_3::C18 0.682 1.488 0.046 2.216 Untitled_3::H10 0.163 0.002 0.000 0.166 Untitled_3::C19 0.696 1.503 0.033 2.232 Untitled_3::H11 0.166 0.002 0.000 0.169 Untitled_3::C20 0.699 1.515 0.033 2.247 Untitled_3::C21 0.694 1.508 0.033 2.236 Untitled_3::H12 0.166 0.002 0.000 0.169 Untitled_3::C22 0.694 1.517 0.033 2.243 Untitled_3::H13 0.166 0.002 0.000 0.168 Untitled_3::C23 0.690 1.457 0.056 2.204 Untitled_3::O3 1.249 2.917 0.022 4.187 Untitled_3::C24 0.693 1.478 0.058 2.229 Untitled_3::H14 0.151 0.006 0.000 0.157 Untitled_3::C25 0.701 1.518 0.033 2.251 Untitled_3::H15 0.166 0.003 0.000 0.168 Untitled_3::C26 0.694 1.504 0.039 2.238 Untitled_3::C27 0.705 1.531 0.034 2.270 Untitled_3::H16 0.165 0.003 0.000 0.167 Untitled_3::C28 0.706 1.521 0.035 2.262 Untitled_3::H17 0.171 0.003 0.000 0.174 Untitled_3::C29 0.692 1.475 0.036 2.204 Untitled_3::C30 0.657 1.455 0.038 2.150 Untitled_3::C31 0.697 1.463 0.036 2.196 Untitled_3::C32 0.674 1.473 0.030 2.177 Untitled_3::H19 0.168 0.002 0.000 0.170 Untitled_3::C34 0.701 1.501 0.034 2.236 Untitled_3::H20 0.163 0.002 0.000 0.166 Untitled_3::C35 0.677 1.451 0.035 2.163 Untitled_3::H21 0.168 0.002 0.000 0.171 Untitled_3::C36 0.670 1.471 0.036 2.177 Untitled_3::O4 1.268 2.876 0.019 4.163 Untitled_3::C37 0.694 1.454 0.075 2.223 Untitled_3::H22 0.170 0.003 0.000 0.173 Untitled_3::C38 0.702 1.499 0.032 2.233 Untitled_3::H23 0.164 0.002 0.000 0.166 Untitled_3::C39 0.702 1.522 0.034 2.257 Untitled_3::C40 0.698 1.487 0.030 2.215 Untitled_3::H24 0.167 0.002 0.000 0.170 Untitled_3::C41 0.695 1.489 0.033 2.217 Untitled_3::H25 0.163 0.002 0.000 0.166 Untitled_3::C44 0.685 1.524 0.028 2.237 Untitled_3::H28 0.166 0.002 0.000 0.168 Untitled_3::H29 0.171 0.003 0.000 0.174 Untitled_3::H30 0.167 0.002 0.000 0.169 Untitled_3::C45 0.679 1.519 0.027 2.226 Untitled_3::H31 0.169 0.003 0.000 0.172 Untitled_3::H32 0.165 0.002 0.000 0.167 Untitled_3::H33 0.168 0.002 0.000 0.170 Untitled_3::N3 0.965 2.233 0.034 3.232 Untitled_3::C43 0.679 1.457 0.044 2.180 Untitled_4::C1 0.690 1.499 0.036 2.225 Untitled_4::H1 0.169 0.003 0.000 0.172 Untitled_4::C2 0.712 1.571 0.043 2.326 Untitled_4::C3 0.717 1.528 0.038 2.283 Untitled_4::C4 0.689 1.467 0.031 2.187 Untitled_4::H2 0.165 0.002 0.000 0.168 Untitled_4::C5 0.692 1.460 0.031 2.182 Untitled_4::H3 0.163 0.002 0.000 0.165 Untitled_4::C6 0.692 1.512 0.039 2.243 Untitled_4::C7 0.703 1.479 0.094 2.276 Untitled_4::C8 0.688 1.391 0.081 2.160 Untitled_4::O1 1.279 2.886 0.023 4.188 Untitled_4::O2 1.278 2.859 0.022 4.159 Untitled_4::C9 0.682 1.386 0.056 2.124 Untitled_4::F1 1.479 3.724 0.009 5.212 Untitled_4::F2 1.482 3.714 0.011 5.207 Untitled_4::C10 0.677 1.461 0.034 2.172 Untitled_4::C11 0.697 1.439 0.031 2.167 Untitled_4::H5 0.166 0.002 0.000 0.168 Untitled_4::C12 0.690 1.507 0.038 2.234 Untitled_4::C13 0.656 1.468 0.039 2.163 Untitled_4::H6 0.164 0.003 0.000 0.167 Untitled_4::C14 0.678 1.521 0.034 2.232 Untitled_4::H7 0.165 0.002 0.000 0.168 Untitled_4::C15 0.695 1.514 0.040 2.250 Untitled_4::C16 0.689 1.457 0.040 2.186 Untitled_4::C17 0.692 1.499 0.041 2.232 Untitled_4::N2 0.965 2.220 0.038 3.222 Untitled_4::H8 0.162 0.002 0.000 0.164 Untitled_4::H9 0.164 0.002 0.000 0.167 Untitled_4::C18 0.689 1.494 0.048 2.231 Untitled_4::H10 0.167 0.002 0.000 0.169 Untitled_4::C19 0.694 1.513 0.033 2.240 Untitled_4::H11 0.163 0.002 0.000 0.166 Untitled_4::C20 0.699 1.499 0.034 2.231 Untitled_4::C21 0.701 1.515 0.034 2.250 Untitled_4::H12 0.165 0.002 0.000 0.168 Untitled_4::C22 0.703 1.513 0.034 2.251 Untitled_4::H13 0.167 0.002 0.000 0.170 Untitled_4::C23 0.691 1.491 0.038 2.221 Untitled_4::O3 1.260 2.910 0.021 4.191 Untitled_4::C24 0.669 1.404 0.052 2.125 Untitled_4::H14 0.169 0.002 0.000 0.171 Untitled_4::C25 0.675 1.479 0.034 2.188 Untitled_4::H15 0.171 0.003 0.000 0.174 Untitled_4::C26 0.701 1.484 0.033 2.218 Untitled_4::C27 0.702 1.467 0.031 2.201 Untitled_4::H16 0.165 0.002 0.000 0.168 Untitled_4::C28 0.695 1.494 0.033 2.222 Untitled_4::H17 0.165 0.002 0.000 0.167 Untitled_4::C29 0.697 1.450 0.036 2.184 Untitled_4::C30 0.657 1.448 0.038 2.144 Untitled_4::C31 0.695 1.480 0.037 2.213 Untitled_4::C32 0.688 1.524 0.033 2.245 Untitled_4::H19 0.162 0.002 0.000 0.164 Untitled_4::C34 0.695 1.506 0.033 2.234 Untitled_4::H20 0.167 0.002 0.000 0.169 Untitled_4::C35 0.693 1.526 0.034 2.252 Untitled_4::H21 0.165 0.002 0.000 0.167 Untitled_4::C36 0.692 1.473 0.058 2.223 Untitled_4::O4 1.246 2.956 0.024 4.227 Untitled_4::C37 0.687 1.457 0.058 2.202 Untitled_4::H22 0.162 0.002 0.000 0.165 Untitled_4::C38 0.692 1.502 0.032 2.226 Untitled_4::H23 0.164 0.002 0.000 0.167 Untitled_4::C39 0.696 1.502 0.033 2.231 Untitled_4::C40 0.698 1.516 0.034 2.248 Untitled_4::H24 0.163 0.002 0.000 0.165 Untitled_4::C41 0.701 1.519 0.034 2.255 Untitled_4::H25 0.167 0.002 0.000 0.170 Untitled_4::C44 0.676 1.516 0.026 2.218 Untitled_4::H28 0.167 0.002 0.000 0.170 Untitled_4::H29 0.166 0.002 0.000 0.169 Untitled_4::H30 0.165 0.002 0.000 0.167 Untitled_4::C45 0.679 1.504 0.026 2.209 Untitled_4::H31 0.168 0.002 0.000 0.170 Untitled_4::H32 0.165 0.002 0.000 0.167 Untitled_4::H33 0.167 0.002 0.000 0.170 Untitled_4::N3 0.963 2.228 0.031 3.222 Untitled_4::C43 0.685 1.496 0.048 2.229 Untitled_5::C1 0.708 1.543 0.041 2.291 Untitled_5::H1 0.164 0.002 0.000 0.167 Untitled_5::C2 0.700 1.526 0.039 2.264 Untitled_5::C3 0.698 1.499 0.034 2.231 Untitled_5::C4 0.700 1.507 0.034 2.242 Untitled_5::H2 0.163 0.002 0.000 0.166 Untitled_5::C5 0.699 1.495 0.033 2.228 Untitled_5::H3 0.164 0.002 0.000 0.167 Untitled_5::C6 0.699 1.512 0.037 2.247 Untitled_5::C7 0.696 1.438 0.091 2.225 Untitled_5::C8 0.706 1.482 0.099 2.287 Untitled_5::O1 1.275 2.885 0.024 4.183 Untitled_5::O2 1.284 2.906 0.026 4.216 Untitled_5::C9 0.675 1.353 0.078 2.107 Untitled_5::F1 1.483 3.714 0.008 5.206 Untitled_5::F2 1.481 3.743 0.011 5.235 Untitled_5::C10 0.694 1.524 0.038 2.257 Untitled_5::C11 0.698 1.516 0.035 2.249 Untitled_5::H5 0.167 0.002 0.000 0.169 Untitled_5::C12 0.699 1.533 0.041 2.273 Untitled_5::C13 0.694 1.506 0.033 2.233 Untitled_5::H6 0.167 0.002 0.000 0.169 Untitled_5::C14 0.699 1.510 0.034 2.243 Untitled_5::H7 0.165 0.002 0.000 0.168 Untitled_5::C15 0.700 1.537 0.041 2.279 Untitled_5::C16 0.684 1.506 0.041 2.231 Untitled_5::C17 0.692 1.521 0.043 2.255 Untitled_5::N2 0.970 2.252 0.043 3.265 Untitled_5::H8 0.163 0.002 0.000 0.165 Untitled_5::H9 0.167 0.003 0.000 0.170 Untitled_5::C18 0.691 1.522 0.050 2.264 Untitled_5::H10 0.165 0.002 0.000 0.168 Untitled_5::C19 0.693 1.508 0.033 2.234 Untitled_5::H11 0.164 0.002 0.000 0.167 Untitled_5::C20 0.697 1.519 0.033 2.249 Untitled_5::C21 0.706 1.540 0.037 2.282 Untitled_5::H12 0.169 0.002 0.000 0.172 Untitled_5::C22 0.702 1.548 0.035 2.285 Untitled_5::H13 0.169 0.003 0.000 0.171 Untitled_5::C23 0.693 1.481 0.060 2.233 Untitled_5::O3 1.252 2.938 0.024 4.214 Untitled_5::C24 0.694 1.499 0.060 2.253 Untitled_5::H14 0.163 0.002 0.000 0.165 Untitled_5::C25 0.701 1.507 0.033 2.241 Untitled_5::H15 0.166 0.002 0.000 0.169 Untitled_5::C26 0.699 1.492 0.034 2.225 Untitled_5::C27 0.710 1.529 0.035 2.274 Untitled_5::H16 0.165 0.002 0.000 0.168 Untitled_5::C28 0.678 1.508 0.036 2.223 Untitled_5::H17 0.162 0.002 0.000 0.165 Untitled_5::C29 0.692 1.474 0.037 2.203 Untitled_5::C30 0.692 1.473 0.038 2.202 Untitled_5::C31 0.697 1.454 0.035 2.186 Untitled_5::C32 0.677 1.489 0.036 2.201 Untitled_5::H19 0.161 0.003 0.000 0.164 Untitled_5::C34 0.674 1.454 0.054 2.182 Untitled_5::H20 0.168 0.002 0.000 0.171 Untitled_5::C35 0.681 1.501 0.035 2.217 Untitled_5::H21 0.170 0.003 0.000 0.173 Untitled_5::C36 0.664 1.419 0.035 2.117 Untitled_5::O4 1.253 2.894 0.024 4.171 Untitled_5::C37 0.690 1.466 0.053 2.209 Untitled_5::H22 0.167 0.003 0.000 0.170 Untitled_5::C38 0.699 1.519 0.034 2.252 Untitled_5::H23 0.166 0.002 0.000 0.168 Untitled_5::C39 0.701 1.506 0.033 2.240 Untitled_5::C40 0.695 1.508 0.033 2.236 Untitled_5::H24 0.164 0.002 0.000 0.166 Untitled_5::C41 0.695 1.496 0.032 2.223 Untitled_5::H25 0.161 0.002 0.000 0.164 Untitled_5::C44 0.677 1.530 0.027 2.234 Untitled_5::H28 0.165 0.002 0.000 0.168 Untitled_5::H29 0.165 0.002 0.000 0.167 Untitled_5::H30 0.167 0.002 0.000 0.170 Untitled_5::C45 0.677 1.529 0.027 2.233 Untitled_5::H31 0.165 0.002 0.000 0.167 Untitled_5::H32 0.169 0.002 0.000 0.171 Untitled_5::H33 0.167 0.002 0.000 0.170 Untitled_5::N3 0.965 2.244 0.032 3.241 Untitled_5::C43 0.683 1.478 0.047 2.208 Untitled_6::C1 0.680 1.520 0.034 2.234 Untitled_6::H1 0.163 0.003 0.000 0.166 Untitled_6::C2 0.672 1.489 0.040 2.201 Untitled_6::C3 0.662 1.440 0.032 2.134 Untitled_6::C4 0.672 1.486 0.036 2.194 Untitled_6::H2 0.169 0.002 0.000 0.172 Untitled_6::C5 0.678 1.389 0.051 2.119 Untitled_6::H3 0.170 0.002 0.000 0.173 Untitled_6::C6 0.660 1.419 0.033 2.112 Untitled_6::C7 0.688 1.442 0.084 2.213 Untitled_6::C8 0.691 1.452 0.090 2.234 Untitled_6::O1 1.279 2.851 0.019 4.149 Untitled_6::O2 1.272 2.901 0.022 4.195 Untitled_6::C9 0.671 1.287 0.071 2.029 Untitled_6::F1 1.483 3.731 0.010 5.224 Untitled_6::F2 1.482 3.715 0.009 5.206 Untitled_6::C10 0.687 1.488 0.036 2.211 Untitled_6::C11 0.691 1.453 0.031 2.175 Untitled_6::H5 0.163 0.002 0.000 0.165 Untitled_6::C12 0.683 1.478 0.035 2.196 Untitled_6::C13 0.674 1.507 0.038 2.220 Untitled_6::H6 0.162 0.002 0.000 0.165 Untitled_6::C14 0.682 1.556 0.042 2.280 Untitled_6::H7 0.168 0.003 0.000 0.171 Untitled_6::C15 0.703 1.545 0.043 2.292 Untitled_6::C16 0.679 1.450 0.038 2.167 Untitled_6::C17 0.698 1.526 0.044 2.268 Untitled_6::N2 0.961 2.221 0.037 3.218 Untitled_6::H8 0.162 0.002 0.000 0.164 Untitled_6::H9 0.167 0.003 0.000 0.170 Untitled_6::C18 0.685 1.484 0.047 2.216 Untitled_6::H10 0.166 0.003 0.000 0.168 Untitled_6::C19 0.695 1.511 0.033 2.239 Untitled_6::H11 0.165 0.002 0.000 0.167 Untitled_6::C20 0.698 1.514 0.033 2.245 Untitled_6::C21 0.696 1.512 0.033 2.241 Untitled_6::H12 0.170 0.002 0.000 0.172 Untitled_6::C22 0.699 1.516 0.034 2.250 Untitled_6::H13 0.164 0.002 0.000 0.166 Untitled_6::C23 0.690 1.469 0.056 2.215 Untitled_6::O3 1.249 2.929 0.023 4.201 Untitled_6::C24 0.690 1.460 0.057 2.206 Untitled_6::H14 0.165 0.002 0.000 0.167 Untitled_6::C25 0.701 1.490 0.032 2.222 Untitled_6::H15 0.163 0.002 0.000 0.165 Untitled_6::C26 0.673 1.522 0.038 2.233 Untitled_6::C27 0.675 1.461 0.034 2.170 Untitled_6::H16 0.167 0.002 0.000 0.169 Untitled_6::C28 0.679 1.450 0.034 2.163 Untitled_6::H17 0.165 0.002 0.000 0.167 Untitled_6::C29 0.688 1.377 0.053 2.119 Untitled_6::C30 0.673 1.488 0.036 2.196 Untitled_6::C31 0.671 1.485 0.042 2.198 Untitled_6::C32 0.682 1.466 0.036 2.185 Untitled_6::H19 0.164 0.002 0.000 0.167 Untitled_6::C34 0.703 1.452 0.032 2.187 Untitled_6::H20 0.163 0.002 0.000 0.166 Untitled_6::C35 0.701 1.503 0.033 2.237 Untitled_6::H21 0.163 0.002 0.000 0.165 Untitled_6::C36 0.746 1.293 0.046 2.085 Untitled_6::O4 1.261 2.906 0.026 4.193 Untitled_6::C37 0.696 1.479 0.055 2.230 Untitled_6::H22 0.165 0.003 0.000 0.167 Untitled_6::C38 0.700 1.530 0.035 2.265 Untitled_6::H23 0.166 0.002 0.000 0.168 Untitled_6::C39 0.703 1.518 0.034 2.255 Untitled_6::C40 0.698 1.510 0.033 2.241 Untitled_6::H24 0.162 0.002 0.000 0.165 Untitled_6::C41 0.696 1.502 0.033 2.230 Untitled_6::H25 0.164 0.002 0.000 0.167 Untitled_6::C44 0.676 1.530 0.026 2.232 Untitled_6::H28 0.165 0.002 0.000 0.168 Untitled_6::H29 0.166 0.002 0.000 0.169 Untitled_6::H30 0.168 0.002 0.000 0.171 Untitled_6::C45 0.679 1.520 0.027 2.227 Untitled_6::H31 0.167 0.002 0.000 0.169 Untitled_6::H32 0.165 0.002 0.000 0.168 Untitled_6::H33 0.166 0.002 0.000 0.168 Untitled_6::N3 0.978 2.259 0.029 3.266 Untitled_6::C43 0.686 1.491 0.048 2.225 H_head 0.165 0.002 0.000 0.167 H_tail 0.158 0.004 0.000 0.162 Analysis of the electronic structure: The system is a metal. The Fermi energy is located in the band interval (#748 - #749) spanning the energy interval (-0.006:-0.006)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 68.1709 eV. Wavelength (nm) n_x k_x a_x R_x T_x A_x E_x 100 1.56239 0.86249 0.10836 0.14504 0.00000 0.85496 0.85496 105 1.64234 0.79097 0.09464 0.13647 0.00000 0.86353 0.86353 110 1.70562 0.70153 0.08011 0.12672 0.00000 0.87328 0.87328 115 1.72622 0.61084 0.06671 0.11537 0.00000 0.88463 0.88463 120 1.73375 0.53385 0.05588 0.10613 0.00000 0.89387 0.89387 125 1.72147 0.47244 0.04749 0.09748 0.00000 0.90252 0.90252 130 1.70038 0.42604 0.04116 0.08992 0.00000 0.91008 0.91008 135 1.67919 0.38867 0.03618 0.08355 0.00000 0.91645 0.91645 140 1.65787 0.35777 0.03209 0.07797 0.00000 0.92203 0.92203 145 1.62585 0.33346 0.02889 0.07178 0.00000 0.92822 0.92822 150 1.60319 0.33022 0.02764 0.06868 0.00000 0.93132 0.93132 155 1.58377 0.32052 0.02597 0.06543 0.00000 0.93457 0.93457 160 1.56301 0.31949 0.02508 0.06282 0.00000 0.93718 0.93718 165 1.54876 0.31707 0.02413 0.06089 0.00000 0.93911 0.93911 170 1.53513 0.31704 0.02342 0.05927 0.00000 0.94073 0.94073 175 1.51536 0.31353 0.02251 0.05663 0.00000 0.94337 0.94337 180 1.49201 0.32265 0.02252 0.05483 0.00000 0.94517 0.94517 185 1.47909 0.33937 0.02304 0.05505 0.00000 0.94495 0.94495 190 1.46941 0.33908 0.02242 0.05397 0.00000 0.94603 0.94603 195 1.43964 0.34871 0.02247 0.05185 0.00000 0.94815 0.94815 200 1.41127 0.37881 0.02380 0.05248 0.00000 0.94752 0.94752 205 1.40264 0.41928 0.02570 0.05681 0.00000 0.94319 0.94319 210 1.40500 0.44441 0.02659 0.06044 0.00000 0.93956 0.93956 215 1.38703 0.47148 0.02755 0.06285 0.00000 0.93715 0.93715 220 1.37607 0.53041 0.03026 0.07133 0.00000 0.92867 0.92867 225 1.39594 0.59382 0.03315 0.08360 0.00000 0.91640 0.91640 230 1.43959 0.63744 0.03481 0.09430 0.00000 0.90570 0.90570 235 1.47266 0.67137 0.03588 0.10269 0.00000 0.89731 0.89731 240 1.52375 0.71577 0.03743 0.11431 0.00000 0.88569 0.88569 245 1.60060 0.74109 0.03796 0.12444 0.00000 0.87556 0.87556 250 1.67977 0.71947 0.03614 0.12726 0.00000 0.87274 0.87274 255 1.71680 0.67420 0.03319 0.12358 0.00000 0.87642 0.87642 260 1.72841 0.65280 0.03153 0.12156 0.00000 0.87844 0.87844 265 1.75151 0.64803 0.03071 0.12323 0.00000 0.87677 0.87677 270 1.78581 0.62666 0.02916 0.12390 0.00000 0.87610 0.87610 275 1.79701 0.59273 0.02708 0.12068 0.00000 0.87932 0.87932 280 1.79669 0.57862 0.02595 0.11887 0.00000 0.88113 0.88113 285 1.81191 0.57202 0.02522 0.11980 0.00000 0.88020 0.88020 290 1.82855 0.54579 0.02364 0.11862 0.00000 0.88138 0.88138 295 1.81968 0.51599 0.02195 0.11417 0.00000 0.88583 0.88583 300 1.80094 0.50942 0.02132 0.11117 0.00000 0.88883 0.88883 305 1.78870 0.51884 0.02136 0.11077 0.00000 0.88923 0.88923 310 1.78884 0.53966 0.02184 0.11321 0.00000 0.88679 0.88679 315 1.80763 0.56093 0.02236 0.11795 0.00000 0.88205 0.88205 320 1.84401 0.56857 0.02231 0.12312 0.00000 0.87688 0.87688 325 1.88235 0.55412 0.02140 0.12601 0.00000 0.87399 0.87399 330 1.91027 0.52137 0.01982 0.12588 0.00000 0.87412 0.87412 335 1.91617 0.48460 0.01816 0.12292 0.00000 0.87708 0.87708 340 1.90437 0.45517 0.01681 0.11861 0.00000 0.88139 0.88139 345 1.88543 0.43993 0.01601 0.11474 0.00000 0.88526 0.88526 350 1.86753 0.43629 0.01565 0.11208 0.00000 0.88792 0.88792 355 1.85254 0.44140 0.01559 0.11062 0.00000 0.88938 0.88938 360 1.84486 0.45296 0.01579 0.11074 0.00000 0.88926 0.88926 365 1.84556 0.46725 0.01608 0.11224 0.00000 0.88776 0.88776 370 1.85271 0.47963 0.01628 0.11438 0.00000 0.88562 0.88562 375 1.86353 0.49042 0.01642 0.11684 0.00000 0.88316 0.88316 380 1.87986 0.50044 0.01653 0.11992 0.00000 0.88008 0.88008 385 1.89912 0.50477 0.01647 0.12278 0.00000 0.87722 0.87722 390 1.92430 0.50002 0.01609 0.12547 0.00000 0.87453 0.87453 395 1.94079 0.48998 0.01558 0.12659 0.00000 0.87341 0.87341 400 1.95353 0.47992 0.01507 0.12727 0.00000 0.87273 0.87273 405 1.96683 0.46964 0.01457 0.12805 0.00000 0.87195 0.87195 410 1.97981 0.45482 0.01394 0.12843 0.00000 0.87157 0.87157 415 1.98699 0.43606 0.01319 0.12777 0.00000 0.87223 0.87223 420 1.98708 0.41934 0.01253 0.12641 0.00000 0.87358 0.87358 425 1.98477 0.41010 0.01213 0.12537 0.00000 0.87463 0.87463 430 1.98302 0.40351 0.01178 0.12461 0.00001 0.87538 0.87538 435 1.98472 0.40037 0.01156 0.12460 0.00001 0.87539 0.87539 440 1.99145 0.39491 0.01125 0.12509 0.00001 0.87490 0.87490 445 1.99835 0.38648 0.01089 0.12540 0.00002 0.87459 0.87459 450 2.00302 0.37426 0.01043 0.12515 0.00003 0.87483 0.87483 455 2.00338 0.36073 0.00995 0.12425 0.00004 0.87571 0.87572 460 1.99968 0.34887 0.00951 0.12293 0.00006 0.87701 0.87702 465 1.99390 0.34036 0.00917 0.12156 0.00009 0.87835 0.87836 470 1.98940 0.33618 0.00898 0.12066 0.00011 0.87923 0.87924 475 1.98410 0.33304 0.00880 0.11972 0.00013 0.88015 0.88016 480 1.98025 0.33227 0.00868 0.11913 0.00015 0.88072 0.88073 485 1.97879 0.33307 0.00862 0.11898 0.00016 0.88086 0.88088 490 1.97996 0.33533 0.00858 0.11929 0.00017 0.88054 0.88056 495 1.98376 0.33676 0.00853 0.11992 0.00017 0.87991 0.87993 500 1.99002 0.33658 0.00845 0.12077 0.00019 0.87904 0.87906 505 1.99782 0.33361 0.00830 0.12167 0.00022 0.87812 0.87814 510 2.00820 0.32448 0.00797 0.12253 0.00030 0.87716 0.87720 515 2.01407 0.31433 0.00765 0.12274 0.00042 0.87685 0.87690 520 2.01739 0.30249 0.00729 0.12251 0.00060 0.87690 0.87697 525 2.01799 0.29007 0.00693 0.12189 0.00086 0.87725 0.87736 530 2.01613 0.27784 0.00657 0.12096 0.00123 0.87781 0.87796 535 2.01221 0.26633 0.00624 0.11980 0.00172 0.87848 0.87868 540 2.00863 0.25921 0.00603 0.11893 0.00212 0.87895 0.87921 545 2.00197 0.24940 0.00575 0.11749 0.00282 0.87968 0.88002 550 1.99392 0.24091 0.00549 0.11594 0.00363 0.88043 0.88085 555 1.98475 0.23396 0.00528 0.11429 0.00450 0.88121 0.88172 560 1.97812 0.23023 0.00516 0.11317 0.00508 0.88175 0.88232 565 1.96768 0.22622 0.00502 0.11149 0.00586 0.88265 0.88330 570 1.96048 0.22462 0.00495 0.11038 0.00630 0.88332 0.88401 575 1.94958 0.22386 0.00488 0.10878 0.00675 0.88447 0.88520 580 1.94242 0.22451 0.00486 0.10778 0.00690 0.88532 0.88606 585 1.93201 0.22733 0.00487 0.10642 0.00685 0.88673 0.88746 590 1.92551 0.23046 0.00490 0.10563 0.00664 0.88772 0.88842 595 1.91961 0.23457 0.00495 0.10499 0.00632 0.88870 0.88936 600 1.91234 0.24249 0.00507 0.10435 0.00565 0.89000 0.89059 605 1.90889 0.24873 0.00516 0.10418 0.00516 0.89067 0.89120 610 1.90676 0.25549 0.00526 0.10423 0.00466 0.89111 0.89159 615 1.90606 0.26239 0.00536 0.10451 0.00421 0.89128 0.89172 620 1.90766 0.27237 0.00550 0.10530 0.00365 0.89105 0.89143 625 1.91031 0.27836 0.00558 0.10601 0.00337 0.89061 0.89097 630 1.91408 0.28360 0.00564 0.10685 0.00317 0.88998 0.89031 635 1.91876 0.28784 0.00568 0.10776 0.00304 0.88920 0.88952 640 1.92413 0.29096 0.00570 0.10870 0.00299 0.88831 0.88863 645 1.93003 0.29287 0.00569 0.10965 0.00301 0.88735 0.88767 650 1.93610 0.29343 0.00566 0.11053 0.00311 0.88636 0.88670 655 1.94204 0.29263 0.00560 0.11132 0.00330 0.88538 0.88575 660 1.94759 0.29052 0.00551 0.11198 0.00359 0.88443 0.88483 665 1.95006 0.28904 0.00546 0.11224 0.00377 0.88399 0.88441 670 1.95438 0.28532 0.00535 0.11263 0.00423 0.88314 0.88361 675 1.95758 0.28088 0.00522 0.11283 0.00480 0.88237 0.88291 680 1.95956 0.27603 0.00509 0.11284 0.00548 0.88168 0.88230 685 1.96032 0.27101 0.00495 0.11267 0.00626 0.88106 0.88177 690 1.96024 0.26859 0.00489 0.11253 0.00668 0.88079 0.88154 695 1.95917 0.26396 0.00476 0.11213 0.00758 0.88029 0.88114 700 1.95704 0.25998 0.00465 0.11162 0.00848 0.87991 0.88084 705 1.95563 0.25830 0.00460 0.11133 0.00892 0.87976 0.88074 710 1.95226 0.25570 0.00452 0.11071 0.00972 0.87957 0.88064 715 1.94842 0.25428 0.00445 0.11009 0.01037 0.87954 0.88067 720 1.94640 0.25404 0.00443 0.10979 0.01062 0.87959 0.88074 725 1.94245 0.25455 0.00440 0.10925 0.01095 0.87979 0.88098 730 1.94056 0.25529 0.00439 0.10902 0.01103 0.87994 0.88113 735 1.93728 0.25763 0.00439 0.10868 0.01103 0.88029 0.88148 740 1.93595 0.25923 0.00440 0.10858 0.01095 0.88047 0.88165 745 1.93411 0.26304 0.00442 0.10852 0.01069 0.88079 0.88194 750 1.93364 0.26522 0.00444 0.10857 0.01052 0.88091 0.88204 755 1.93372 0.26977 0.00447 0.10883 0.01015 0.88101 0.88211 760 1.93430 0.27209 0.00449 0.10904 0.00997 0.88098 0.88206 765 1.93648 0.27651 0.00452 0.10960 0.00967 0.88073 0.88178 770 1.93808 0.27857 0.00454 0.10994 0.00955 0.88051 0.88155 775 1.93996 0.28041 0.00454 0.11031 0.00946 0.88023 0.88126 780 1.94450 0.28321 0.00455 0.11112 0.00943 0.87945 0.88049 Wavelength (nm) n_y k_y a_y R_y T_y A_y E_y 100 1.54840 0.86721 0.10896 0.14529 0.00000 0.85471 0.85471 105 1.63994 0.81423 0.09742 0.14052 0.00000 0.85948 0.85948 110 1.71992 0.72308 0.08257 0.13144 0.00000 0.86856 0.86856 115 1.73436 0.61709 0.06739 0.11710 0.00000 0.88290 0.88290 120 1.73742 0.55216 0.05780 0.10883 0.00000 0.89117 0.89117 125 1.73757 0.48371 0.04863 0.10067 0.00000 0.89933 0.89933 130 1.70906 0.42315 0.04088 0.09069 0.00000 0.90931 0.90931 135 1.68126 0.38632 0.03596 0.08358 0.00000 0.91642 0.91642 140 1.65378 0.35906 0.03221 0.07758 0.00000 0.92242 0.92242 145 1.62697 0.34017 0.02947 0.07251 0.00000 0.92749 0.92749 150 1.59503 0.31988 0.02678 0.06676 0.00000 0.93324 0.93324 155 1.55828 0.31879 0.02583 0.06218 0.00000 0.93782 0.93782 160 1.53619 0.34282 0.02691 0.06184 0.00000 0.93816 0.93816 165 1.53631 0.33197 0.02526 0.06080 0.00000 0.93920 0.93920 170 1.50191 0.32942 0.02434 0.05660 0.00000 0.94340 0.94340 175 1.47852 0.35190 0.02527 0.05630 0.00000 0.94370 0.94370 180 1.46539 0.36806 0.02569 0.05666 0.00000 0.94334 0.94334 185 1.45723 0.39458 0.02679 0.05889 0.00000 0.94111 0.94111 190 1.45234 0.40986 0.02710 0.06027 0.00000 0.93973 0.93973 195 1.45330 0.42352 0.02729 0.06209 0.00000 0.93791 0.93791 200 1.43828 0.43302 0.02720 0.06190 0.00000 0.93810 0.93810 205 1.42205 0.45600 0.02795 0.06356 0.00000 0.93644 0.93644 210 1.40267 0.48983 0.02930 0.06687 0.00000 0.93313 0.93313 215 1.40287 0.53920 0.03151 0.07470 0.00000 0.92530 0.92530 220 1.41011 0.57666 0.03290 0.08154 0.00000 0.91846 0.91846 225 1.41108 0.62892 0.03511 0.09092 0.00000 0.90908 0.90908 230 1.44472 0.69543 0.03797 0.10547 0.00000 0.89453 0.89453 235 1.50584 0.74025 0.03957 0.11774 0.00000 0.88226 0.88226 240 1.56446 0.75844 0.03967 0.12498 0.00000 0.87502 0.87502 245 1.62234 0.77259 0.03957 0.13169 0.00000 0.86831 0.86831 250 1.67983 0.77520 0.03893 0.13660 0.00000 0.86340 0.86340 255 1.74258 0.75924 0.03737 0.13927 0.00000 0.86073 0.86073 260 1.78432 0.72490 0.03502 0.13779 0.00000 0.86221 0.86221 265 1.80394 0.69567 0.03296 0.13543 0.00000 0.86457 0.86457 270 1.82322 0.68053 0.03167 0.13527 0.00000 0.86473 0.86473 275 1.84901 0.65668 0.03001 0.13477 0.00000 0.86523 0.86523 280 1.85449 0.62199 0.02790 0.13088 0.00000 0.86912 0.86912 285 1.84180 0.61098 0.02693 0.12805 0.00000 0.87195 0.87195 290 1.84284 0.62664 0.02714 0.13016 0.00000 0.86984 0.86984 295 1.87695 0.63623 0.02707 0.13521 0.00000 0.86479 0.86479 300 1.91040 0.61755 0.02585 0.13672 0.00000 0.86328 0.86328 305 1.92255 0.58760 0.02419 0.13463 0.00000 0.86537 0.86537 310 1.91813 0.57273 0.02318 0.13241 0.00000 0.86759 0.86759 315 1.92010 0.57565 0.02294 0.13298 0.00000 0.86702 0.86702 320 1.93781 0.58232 0.02285 0.13585 0.00000 0.86415 0.86415 325 1.97079 0.57683 0.02228 0.13924 0.00000 0.86076 0.86076 330 2.00070 0.54883 0.02086 0.13999 0.00000 0.86001 0.86001 335 2.01112 0.51686 0.01937 0.13815 0.00000 0.86185 0.86185 340 2.00952 0.48954 0.01808 0.13540 0.00000 0.86460 0.86460 345 2.00266 0.47080 0.01714 0.13282 0.00000 0.86718 0.86718 350 1.99658 0.45976 0.01649 0.13106 0.00000 0.86894 0.86894 355 1.99466 0.45316 0.01601 0.13024 0.00000 0.86976 0.86976 360 1.99723 0.44777 0.01561 0.13011 0.00000 0.86988 0.86988 365 2.00245 0.43997 0.01514 0.13015 0.00000 0.86985 0.86985 370 2.00862 0.42822 0.01454 0.13001 0.00000 0.86999 0.86999 375 2.01239 0.41069 0.01375 0.12913 0.00000 0.87087 0.87087 380 2.00747 0.38962 0.01287 0.12687 0.00000 0.87313 0.87313 385 1.99513 0.37535 0.01225 0.12415 0.00000 0.87585 0.87585 390 1.97494 0.36789 0.01184 0.12084 0.00001 0.87915 0.87915 395 1.95809 0.37041 0.01178 0.11872 0.00001 0.88127 0.88127 400 1.94377 0.38052 0.01195 0.11753 0.00001 0.88247 0.88247 405 1.93504 0.39775 0.01234 0.11770 0.00000 0.88230 0.88230 410 1.93505 0.41989 0.01287 0.11951 0.00000 0.88048 0.88048 415 1.94557 0.44397 0.01343 0.12297 0.00000 0.87702 0.87702 420 1.96887 0.46663 0.01394 0.12804 0.00000 0.87196 0.87196 425 1.99817 0.47889 0.01416 0.13296 0.00000 0.86704 0.86704 430 2.04418 0.47795 0.01395 0.13888 0.00000 0.86112 0.86112 435 2.08019 0.46073 0.01330 0.14218 0.00000 0.85782 0.85782 440 2.11256 0.42309 0.01205 0.14359 0.00000 0.85641 0.85641 445 2.12441 0.38803 0.01094 0.14274 0.00002 0.85725 0.85725 450 2.12522 0.35521 0.00990 0.14073 0.00004 0.85922 0.85923 455 2.11895 0.32783 0.00904 0.13823 0.00010 0.86167 0.86168 460 2.10959 0.30631 0.00835 0.13571 0.00020 0.86408 0.86411 465 2.09947 0.28924 0.00780 0.13338 0.00036 0.86627 0.86631 470 2.09186 0.27834 0.00744 0.13174 0.00051 0.86774 0.86781 475 2.08165 0.26559 0.00702 0.12966 0.00078 0.86956 0.86966 480 2.07100 0.25450 0.00665 0.12761 0.00113 0.87125 0.87140 485 2.06252 0.24733 0.00640 0.12607 0.00145 0.87248 0.87266 490 2.05046 0.23978 0.00613 0.12400 0.00190 0.87410 0.87434 495 2.04118 0.23602 0.00598 0.12250 0.00222 0.87529 0.87556 500 2.03232 0.23414 0.00588 0.12114 0.00246 0.87640 0.87670 505 2.02451 0.23393 0.00582 0.12001 0.00261 0.87738 0.87770 510 2.01672 0.23526 0.00578 0.11895 0.00272 0.87834 0.87866 515 2.01303 0.23634 0.00575 0.11847 0.00280 0.87874 0.87907 520 2.01077 0.23652 0.00570 0.11815 0.00294 0.87891 0.87926 525 2.00910 0.23530 0.00562 0.11785 0.00320 0.87895 0.87932 530 2.00700 0.23268 0.00550 0.11743 0.00359 0.87897 0.87939 535 2.00365 0.22922 0.00537 0.11680 0.00411 0.87909 0.87957 540 2.00052 0.22687 0.00528 0.11624 0.00450 0.87926 0.87978 545 1.99438 0.22390 0.00516 0.11522 0.00509 0.87969 0.88027 550 1.98687 0.22236 0.00507 0.11408 0.00556 0.88037 0.88100 555 1.97844 0.22280 0.00503 0.11288 0.00580 0.88132 0.88197 560 1.97260 0.22447 0.00503 0.11212 0.00579 0.88210 0.88274 565 1.96417 0.22924 0.00509 0.11112 0.00549 0.88339 0.88400 570 1.95916 0.23400 0.00516 0.11062 0.00512 0.88426 0.88482 575 1.95341 0.24342 0.00531 0.11025 0.00440 0.88534 0.88583 580 1.95130 0.25094 0.00543 0.11033 0.00388 0.88579 0.88621 585 1.95138 0.26325 0.00564 0.11098 0.00316 0.88586 0.88621 590 1.95386 0.27147 0.00577 0.11178 0.00276 0.88546 0.88577 595 1.95820 0.27905 0.00589 0.11281 0.00245 0.88474 0.88501 600 1.96766 0.28825 0.00602 0.11467 0.00215 0.88318 0.88342 605 1.97528 0.29249 0.00606 0.11599 0.00205 0.88195 0.88219 610 1.98348 0.29508 0.00607 0.11730 0.00203 0.88067 0.88091 615 1.99171 0.29608 0.00605 0.11852 0.00208 0.87940 0.87965 620 2.00342 0.29510 0.00596 0.12011 0.00227 0.87762 0.87789 625 2.01052 0.29326 0.00588 0.12101 0.00246 0.87653 0.87683 630 2.01708 0.29075 0.00578 0.12180 0.00270 0.87550 0.87583 635 2.02312 0.28782 0.00568 0.12249 0.00299 0.87452 0.87488 640 2.02879 0.28458 0.00557 0.12312 0.00333 0.87355 0.87396 645 2.03428 0.28100 0.00546 0.12370 0.00373 0.87257 0.87303 650 2.03960 0.27705 0.00534 0.12425 0.00420 0.87155 0.87207 655 2.04480 0.27257 0.00521 0.12476 0.00477 0.87047 0.87106 660 2.04981 0.26739 0.00507 0.12521 0.00548 0.86930 0.86999 665 2.05215 0.26458 0.00500 0.12541 0.00590 0.86869 0.86943 670 2.05645 0.25832 0.00484 0.12572 0.00691 0.86737 0.86824 675 2.05997 0.25142 0.00467 0.12589 0.00817 0.86593 0.86695 680 2.06254 0.24404 0.00450 0.12592 0.00973 0.86435 0.86556 685 2.06402 0.23636 0.00432 0.12579 0.01163 0.86258 0.86402 690 2.06434 0.23257 0.00423 0.12567 0.01269 0.86164 0.86321 695 2.06414 0.22506 0.00406 0.12533 0.01507 0.85961 0.86147 700 2.06292 0.21804 0.00390 0.12486 0.01769 0.85745 0.85962 705 2.06197 0.21477 0.00383 0.12459 0.01908 0.85633 0.85866 710 2.05957 0.20880 0.00369 0.12401 0.02192 0.85407 0.85673 715 2.05670 0.20372 0.00357 0.12340 0.02475 0.85185 0.85483 720 2.05513 0.20150 0.00351 0.12309 0.02615 0.85076 0.85389 725 2.05198 0.19778 0.00342 0.12249 0.02878 0.84873 0.85215 730 2.05041 0.19623 0.00338 0.12221 0.03002 0.84777 0.85133 735 2.04747 0.19373 0.00330 0.12169 0.03230 0.84600 0.84981 740 2.04611 0.19273 0.00327 0.12146 0.03336 0.84518 0.84910 745 2.04381 0.19119 0.00322 0.12107 0.03528 0.84366 0.84778 750 2.04286 0.19057 0.00319 0.12091 0.03618 0.84291 0.84713 755 2.04145 0.18957 0.00314 0.12067 0.03789 0.84144 0.84584 760 2.04099 0.18912 0.00312 0.12058 0.03874 0.84067 0.84516 765 2.04054 0.18821 0.00308 0.12049 0.04048 0.83904 0.84372 770 2.04054 0.18769 0.00306 0.12047 0.04142 0.83812 0.84290 775 2.04068 0.18709 0.00303 0.12047 0.04242 0.83711 0.84200 780 2.04132 0.18552 0.00298 0.12050 0.04479 0.83470 0.83986 Wavelength (nm) n_z k_z a_z R_z T_z A_z E_z 100 1.55437 0.82695 0.10390 0.13750 0.00000 0.86250 0.86250 105 1.61340 0.75410 0.09023 0.12772 0.00000 0.87228 0.87228 110 1.65475 0.70259 0.08023 0.12230 0.00000 0.87770 0.87770 115 1.70366 0.63281 0.06911 0.11616 0.00000 0.88384 0.88384 120 1.71969 0.55811 0.05842 0.10760 0.00000 0.89240 0.89240 125 1.71103 0.49467 0.04973 0.09879 0.00000 0.90121 0.90121 130 1.70537 0.44864 0.04334 0.09292 0.00000 0.90708 0.90708 135 1.69222 0.41584 0.03871 0.08787 0.00000 0.91213 0.91213 140 1.68452 0.37998 0.03408 0.08338 0.00000 0.91662 0.91662 145 1.67020 0.34271 0.02969 0.07818 0.00000 0.92182 0.92182 150 1.64226 0.31778 0.02660 0.07250 0.00000 0.92750 0.92750 155 1.61757 0.30428 0.02465 0.06825 0.00000 0.93175 0.93175 160 1.59650 0.29307 0.02300 0.06469 0.00000 0.93531 0.93531 165 1.57366 0.28557 0.02173 0.06124 0.00000 0.93876 0.93876 170 1.55280 0.28513 0.02106 0.05864 0.00000 0.94136 0.94136 175 1.53276 0.28202 0.02025 0.05595 0.00000 0.94405 0.94405 180 1.50815 0.28850 0.02014 0.05357 0.00000 0.94643 0.94643 185 1.48880 0.29949 0.02033 0.05230 0.00000 0.94770 0.94770 190 1.47166 0.31128 0.02058 0.05146 0.00000 0.94854 0.94854 195 1.45402 0.32560 0.02098 0.05094 0.00000 0.94906 0.94906 200 1.43268 0.35094 0.02205 0.05138 0.00000 0.94862 0.94862 205 1.43551 0.38195 0.02341 0.05521 0.00000 0.94479 0.94479 210 1.43748 0.38853 0.02324 0.05619 0.00000 0.94381 0.94381 215 1.41506 0.39887 0.02331 0.05531 0.00000 0.94469 0.94469 220 1.39042 0.43370 0.02475 0.05769 0.00000 0.94231 0.94231 225 1.37218 0.48017 0.02681 0.06301 0.00000 0.93699 0.93699 230 1.36548 0.55021 0.03004 0.07397 0.00000 0.92603 0.92603 235 1.39613 0.63046 0.03370 0.09031 0.00000 0.90969 0.90969 240 1.46546 0.70305 0.03677 0.10816 0.00000 0.89184 0.89184 245 1.56891 0.72111 0.03694 0.11850 0.00000 0.88150 0.88150 250 1.62727 0.69405 0.03486 0.11852 0.00000 0.88148 0.88148 255 1.66191 0.69016 0.03397 0.12093 0.00000 0.87907 0.87907 260 1.71782 0.68750 0.03321 0.12570 0.00000 0.87430 0.87430 265 1.77042 0.66121 0.03133 0.12706 0.00000 0.87294 0.87294 270 1.81573 0.63101 0.02937 0.12774 0.00000 0.87226 0.87226 275 1.85233 0.57554 0.02630 0.12492 0.00000 0.87508 0.87508 280 1.85523 0.51821 0.02324 0.11875 0.00000 0.88125 0.88125 285 1.84391 0.48055 0.02118 0.11337 0.00000 0.88663 0.88663 290 1.82971 0.45360 0.01965 0.10887 0.00000 0.89113 0.89113 295 1.81238 0.43089 0.01833 0.10446 0.00000 0.89554 0.89554 300 1.78898 0.41763 0.01748 0.10020 0.00000 0.89980 0.89980 305 1.76302 0.42025 0.01730 0.09715 0.00000 0.90285 0.90285 310 1.74914 0.43688 0.01768 0.09706 0.00000 0.90294 0.90294 315 1.74921 0.44883 0.01789 0.09830 0.00000 0.90170 0.90170 320 1.74590 0.45427 0.01783 0.09846 0.00000 0.90154 0.90154 325 1.73468 0.47129 0.01820 0.09894 0.00000 0.90106 0.90106 330 1.73650 0.50953 0.01937 0.10352 0.00000 0.89648 0.89648 335 1.76699 0.54674 0.02049 0.11152 0.00000 0.88848 0.88848 340 1.82135 0.56081 0.02072 0.11954 0.00000 0.88046 0.88046 345 1.87290 0.54263 0.01975 0.12359 0.00000 0.87641 0.87641 350 1.90427 0.50831 0.01823 0.12379 0.00000 0.87621 0.87621 355 1.91690 0.47481 0.01677 0.12207 0.00000 0.87793 0.87793 360 1.92030 0.45278 0.01579 0.12046 0.00000 0.87954 0.87954 365 1.92342 0.43622 0.01501 0.11938 0.00000 0.88062 0.88062 370 1.92980 0.42003 0.01426 0.11883 0.00000 0.88117 0.88117 375 1.93571 0.39814 0.01333 0.11782 0.00000 0.88218 0.88218 380 1.93338 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1.96657 0.39988 0.00795 0.12211 0.00031 0.87758 0.87762 635 1.97976 0.40460 0.00799 0.12426 0.00030 0.87544 0.87548 640 1.99461 0.40737 0.00798 0.12648 0.00030 0.87322 0.87326 645 2.01099 0.40773 0.00792 0.12872 0.00032 0.87097 0.87101 650 2.02820 0.40521 0.00781 0.13085 0.00035 0.86880 0.86884 655 2.04558 0.39952 0.00764 0.13279 0.00042 0.86680 0.86685 660 2.06252 0.39044 0.00741 0.13444 0.00053 0.86504 0.86511 665 2.07038 0.38479 0.00727 0.13512 0.00060 0.86428 0.86436 670 2.08476 0.37117 0.00695 0.13617 0.00082 0.86301 0.86312 675 2.09650 0.35531 0.00660 0.13676 0.00117 0.86207 0.86223 680 2.10524 0.33799 0.00623 0.13691 0.00170 0.86139 0.86162 685 2.11090 0.31984 0.00585 0.13665 0.00250 0.86086 0.86120 690 2.11257 0.31088 0.00566 0.13638 0.00301 0.86061 0.86102 695 2.11384 0.29312 0.00529 0.13561 0.00436 0.86003 0.86062 700 2.11262 0.27638 0.00495 0.13460 0.00616 0.85924 0.86007 705 2.11123 0.26848 0.00478 0.13402 0.00725 0.85873 0.85970 710 2.10716 0.25372 0.00448 0.13275 0.00982 0.85743 0.85872 715 2.10171 0.24057 0.00421 0.13139 0.01287 0.85575 0.85741 720 2.09851 0.23450 0.00409 0.13067 0.01458 0.85475 0.85663 725 2.09157 0.22376 0.00387 0.12923 0.01823 0.85254 0.85485 730 2.08782 0.21893 0.00377 0.12849 0.02017 0.85134 0.85387 735 2.08011 0.21061 0.00359 0.12705 0.02407 0.84887 0.85186 740 2.07612 0.20702 0.00351 0.12634 0.02603 0.84763 0.85084 745 2.06827 0.20111 0.00338 0.12498 0.02972 0.84530 0.84890 750 2.06436 0.19866 0.00333 0.12432 0.03147 0.84420 0.84799 755 2.05698 0.19487 0.00323 0.12311 0.03460 0.84228 0.84640 760 2.05347 0.19345 0.00319 0.12255 0.03599 0.84146 0.84571 765 2.04706 0.19147 0.00313 0.12155 0.03833 0.84012 0.84460 770 2.04412 0.19083 0.00311 0.12110 0.03933 0.83957 0.84415 775 2.04147 0.19040 0.00309 0.12070 0.04020 0.83910 0.84375 780 2.03708 0.19006 0.00305 0.12005 0.04166 0.83829 0.84309 Job completed on Sat 26 July 2025 at 04:17:54 CST after 17769 s (4:56:09) Entire job completed on Sat 26 July 2025 at 04:17:54 CST after 17769 s (4:56:09) and running 2 tasks.