[Fri Jul 25 20:26:32 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 0.358 x 0.358 x 0.358 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 Extra input is LRPA = .TRUE. (Pseudo, difference, spin) charge density is TRUE ========================================== Cell parameters: Parameter Value ---------- ------------ a 17.562330 b 17.562330 c 17.562330 alpha 90.000000 beta 90.000000 gamma 90.000000 Volume 5416.844820 Ang^3 Fractional Coordinates: Atom Coordinates ----- -------- -------- -------- Untitled_1::C1 -0.0103 0.0940 0.8152 Untitled_1::H1 0.0479 0.2557 0.7266 Untitled_1::C2 0.0074 0.1698 0.8022 Untitled_1::C3 0.0375 0.1954 0.7345 Untitled_1::C4 0.0056 0.0382 0.7620 Untitled_1::H3 -0.0059 0.9781 0.7720 Untitled_1::C5 0.0418 0.0636 0.6952 Untitled_1::C6 0.0547 0.1406 0.6802 Untitled_1::H5 0.0803 0.1548 0.6255 Untitled_1::C7 0.0025 0.2124 0.8734 Untitled_1::C8 -0.0368 0.0881 0.8946 Untitled_1::N1 -0.0211 0.1598 0.9304 Untitled_1::O1 0.0218 0.2787 0.8818 Untitled_1::O2 -0.0675 0.0331 0.9250 Untitled_1::O3 0.0698 0.0145 0.6410 Untitled_1::C9 0.0193 0.9637 0.6084 Untitled_1::H6 0.0276 0.8142 0.4876 Untitled_1::C10 0.0503 0.9103 0.5586 Untitled_1::H7 0.1106 0.9145 0.5436 Untitled_1::C11 0.0026 0.8550 0.5275 Untitled_1::C12 0.9414 0.9665 0.6224 Untitled_1::H9 0.9163 0.0119 0.6562 Untitled_1::C13 0.8951 0.9111 0.5908 Untitled_1::H10 0.8341 0.9148 0.6010 Untitled_1::C14 0.9243 0.8536 0.5442 Untitled_1::C15 0.8687 0.7991 0.5058 Untitled_1::C16 0.8466 0.8344 0.4290 Untitled_1::H11 0.6936 0.8585 0.3119 Untitled_1::C17 0.7718 0.8320 0.4026 Untitled_1::H12 0.7265 0.8123 0.4398 Untitled_1::C18 0.7527 0.8583 0.3306 Untitled_1::C19 0.9004 0.8691 0.3815 Untitled_1::H13 0.9585 0.8779 0.4019 Untitled_1::C20 0.8828 0.8935 0.3081 Untitled_1::H14 0.9286 0.9178 0.2745 Untitled_1::C21 0.8086 0.8845 0.2808 Untitled_1::O4 0.7821 0.9094 0.2103 Untitled_1::C22 0.7931 0.8788 0.1395 Untitled_1::H15 0.7103 0.8979 0.9657 Untitled_1::C23 0.7491 0.9079 0.0822 Untitled_1::H16 0.7061 0.9485 0.0996 Untitled_1::C24 0.7493 0.8755 0.0079 Untitled_1::C25 0.8237 0.8024 0.1310 Untitled_1::H17 0.8715 0.7923 0.1675 Untitled_1::C26 0.8405 0.7817 0.0507 Untitled_1::C27 0.7914 0.8120 0.9927 Untitled_1::C28 0.7977 0.7850 0.5558 Untitled_1::C29 0.9061 0.7220 0.4882 Untitled_1::C30 0.8977 0.7444 0.0138 Untitled_1::C31 0.8133 0.7792 0.9188 Untitled_1::N2 0.8784 0.7329 0.9348 Untitled_1::H18 0.8139 0.7690 0.6142 Untitled_1::H19 0.7634 0.7385 0.5319 Untitled_1::H20 0.7607 0.8354 0.5590 Untitled_1::H21 0.9550 0.7281 0.4498 Untitled_1::H22 0.8653 0.6842 0.4598 Untitled_1::H23 0.9263 0.6940 0.5404 Untitled_1::O5 0.7839 0.7884 0.8555 Untitled_1::O6 0.9720 0.7324 0.0361 Untitled_1::C32 0.8972 0.6652 0.8942 Untitled_1::H24 0.8564 0.5713 0.7283 Untitled_1::C33 0.8679 0.6521 0.8206 Untitled_1::H25 0.8313 0.6947 0.7941 Untitled_1::C34 0.8818 0.5830 0.7839 Untitled_1::C35 0.9415 0.6077 0.9286 Untitled_1::H26 0.9624 0.6144 -0.0134 Untitled_1::C36 0.9577 0.5404 0.8898 Untitled_1::H27 -0.0074 0.4972 0.9173 Untitled_1::C37 0.9279 0.5276 0.8175 Untitled_1::O7 0.9440 0.4619 0.7756 Untitled_1::C38 0.9083 0.3940 0.7958 Untitled_1::H28 0.8429 0.2900 0.9444 Untitled_1::C39 0.8871 0.3759 0.8699 Untitled_1::H29 0.8990 0.4149 0.9159 Untitled_1::C40 0.8531 0.3058 0.8853 Untitled_1::C41 0.8952 0.3414 0.7379 Untitled_1::H30 0.9145 0.3556 0.6812 Untitled_1::C42 0.8577 0.2732 0.7533 Untitled_1::H31 0.8451 0.2340 0.7072 Untitled_1::C43 0.8355 0.2549 0.8272 Untitled_2::C1 0.1459 0.1380 0.9877 Untitled_2::H1 0.2135 0.2028 0.1556 Untitled_2::C2 0.1613 0.1389 0.0650 Untitled_2::C3 0.1993 0.2014 0.0953 Untitled_2::C4 0.1637 0.1957 0.9378 Untitled_2::H3 0.1507 0.1880 0.8783 Untitled_2::C5 0.2071 0.2555 0.9664 Untitled_2::C6 0.2232 0.2591 0.0458 Untitled_2::H5 0.2565 0.3066 0.0679 Untitled_2::C7 0.1417 0.0634 0.0963 Untitled_2::C8 0.1253 0.0607 0.9646 Untitled_2::N1 0.1186 0.0173 0.0320 Untitled_2::O1 0.1452 0.0406 0.1621 Untitled_2::O2 0.1210 0.0381 0.8983 Untitled_2::O3 0.2418 0.3096 0.9222 Untitled_2::C9 0.2349 0.3171 0.8432 Untitled_2::H6 0.1895 0.2348 0.6741 Untitled_2::C10 0.2172 0.2612 0.7890 Untitled_2::H7 0.2141 0.2014 0.8036 Untitled_2::C11 0.2046 0.2810 0.7131 Untitled_2::C12 0.2500 0.3902 0.8163 Untitled_2::H9 0.2749 0.4321 0.8543 Untitled_2::C13 0.2328 0.4099 0.7416 Untitled_2::H10 0.2389 0.4693 0.7254 Untitled_2::C14 0.2060 0.3571 0.6885 Untitled_2::C15 0.1609 0.3849 0.6172 Untitled_2::C16 0.1919 0.3577 0.5391 Untitled_2::H11 0.3096 0.4266 0.3986 Untitled_2::C17 0.2292 0.4088 0.4900 Untitled_2::H12 0.2258 0.4699 0.5003 Untitled_2::C18 0.2772 0.3847 0.4313 Untitled_2::C19 0.1918 0.2812 0.5145 Untitled_2::H13 0.1572 0.2387 0.5438 Untitled_2::C20 0.2393 0.2559 0.4556 Untitled_2::H14 0.2406 0.1961 0.4394 Untitled_2::C21 0.2885 0.3072 0.4195 Untitled_2::O4 0.3440 0.2807 0.3687 Untitled_2::C22 0.4203 0.2765 0.3900 Untitled_2::H15 0.5447 0.3015 0.5389 Untitled_2::C23 0.4480 0.2938 0.4625 Untitled_2::H16 0.4091 0.3150 0.5046 Untitled_2::C24 0.5247 0.2853 0.4825 Untitled_2::C25 0.4712 0.2529 0.3335 Untitled_2::H17 0.4526 0.2436 0.2756 Untitled_2::C26 0.5466 0.2432 0.3544 Untitled_2::C27 0.5740 0.2589 0.4271 Untitled_2::C28 0.1542 0.4719 0.6186 Untitled_2::C29 0.0810 0.3545 0.6365 Untitled_2::C30 0.6123 0.2233 0.3057 Untitled_2::C31 0.6578 0.2552 0.4255 Untitled_2::N2 0.6789 0.2313 0.3506 Untitled_2::H18 0.1279 0.4900 0.6722 Untitled_2::H19 0.1165 0.4909 0.5728 Untitled_2::H20 0.2086 0.5019 0.6125 Untitled_2::H21 0.0713 0.2966 0.6151 Untitled_2::H22 0.0378 0.3921 0.6137 Untitled_2::H23 0.0732 0.3553 0.6984 Untitled_2::O5 0.7020 0.2727 0.4768 Untitled_2::O6 0.6103 0.2036 0.2383 Untitled_2::C32 0.7548 0.2285 0.3217 Untitled_2::H24 0.8502 0.2205 0.1523 Untitled_2::C33 0.7690 0.2255 0.2432 Untitled_2::H25 0.7218 0.2248 0.2038 Untitled_2::C34 0.8426 0.2242 0.2138 Untitled_2::C35 0.8178 0.2326 0.3704 Untitled_2::H26 0.8092 0.2395 0.4310 Untitled_2::C36 0.8910 0.2319 0.3408 Untitled_2::H27 0.9407 0.2357 0.3770 Untitled_2::C37 0.9043 0.2270 0.2632 Untitled_2::O7 0.9805 0.2263 0.2411 Untitled_2::C38 0.9922 0.2067 0.1657 Untitled_2::H28 0.9785 0.0568 0.0464 Untitled_2::C39 0.9854 0.1320 0.1419 Untitled_2::H29 -0.0189 0.0885 0.1856 Untitled_2::C40 0.9816 0.1154 0.0644 Untitled_2::C41 0.0096 0.2620 0.1127 Untitled_2::H30 0.0270 0.3170 0.1341 Untitled_2::C42 0.0033 0.2472 0.0356 Untitled_2::H31 0.0131 0.2915 -0.0058 Untitled_2::C43 -0.0160 0.1741 0.0103 Untitled_3::C1 0.1003 0.4429 0.1207 Untitled_3::H1 0.0692 0.3959 0.9337 Untitled_3::C2 0.0615 0.4240 0.0541 Untitled_3::C3 0.0972 0.4176 0.9844 Untitled_3::C4 0.1752 0.4675 0.1204 Untitled_3::H3 0.2044 0.4884 0.1711 Untitled_3::C5 0.2051 0.4768 0.0472 Untitled_3::C6 0.1703 0.4459 0.9824 Untitled_3::H5 0.1971 0.4530 0.9276 Untitled_3::C7 0.9813 0.4185 0.0709 Untitled_3::C8 0.0448 0.4396 0.1835 Untitled_3::N1 0.9719 0.4290 0.1497 Untitled_3::O1 0.9301 0.4069 0.0237 Untitled_3::O2 0.0591 0.4438 0.2524 Untitled_3::O3 0.2630 0.5290 0.0356 Untitled_3::C9 0.2361 0.5744 0.9749 Untitled_3::H6 0.0885 0.6871 0.9271 Untitled_3::C10 0.1693 0.6164 0.9826 Untitled_3::H7 0.1380 0.6160 0.0360 Untitled_3::C11 0.1405 0.6541 0.9195 Untitled_3::C12 0.2672 0.5617 0.9041 Untitled_3::H9 0.3124 0.5198 0.9007 Untitled_3::C13 0.2363 0.5972 0.8407 Untitled_3::H10 0.2588 0.5839 0.7846 Untitled_3::C14 0.1760 0.6485 0.8480 Untitled_3::C15 0.1576 0.7034 0.7829 Untitled_3::C16 0.2103 0.7717 0.8015 Untitled_3::H11 0.2201 0.9116 0.9342 Untitled_3::C17 0.1945 0.8170 0.8652 Untitled_3::H12 0.1470 0.8034 0.9026 Untitled_3::C18 0.2393 0.8792 0.8853 Untitled_3::C19 0.2774 0.7893 0.7621 Untitled_3::H13 0.2969 0.7536 0.7154 Untitled_3::C20 0.3233 0.8513 0.7820 Untitled_3::H14 0.3763 0.8630 0.7518 Untitled_3::C21 0.3041 0.8976 0.8431 Untitled_3::O4 0.3453 -0.0347 0.8579 Untitled_3::C22 0.4107 0.9623 0.9020 Untitled_3::H15 0.5123 0.0772 0.0227 Untitled_3::C23 0.4453 0.0289 0.9325 Untitled_3::H16 0.4326 0.0859 0.9113 Untitled_3::C24 0.4952 0.0246 -0.0056 Untitled_3::C25 0.4424 0.8925 0.9173 Untitled_3::H17 0.4185 0.8448 0.8865 Untitled_3::C26 0.4995 0.8894 0.9724 Untitled_3::C27 0.5198 0.9528 0.0177 Untitled_3::C28 0.0726 0.7252 0.7834 Untitled_3::C29 0.1725 0.6686 0.7039 Untitled_3::C30 0.5428 0.8279 -0.0018 Untitled_3::C31 0.5676 0.9253 0.0804 Untitled_3::N2 0.5871 0.8446 0.0595 Untitled_3::H18 0.0378 0.6748 0.7699 Untitled_3::H19 0.0602 0.7688 0.7403 Untitled_3::H20 0.0525 0.7463 0.8385 Untitled_3::H21 0.2323 0.6545 0.6922 Untitled_3::H22 0.1528 0.7080 0.6592 Untitled_3::H23 0.1391 0.6159 0.6977 Untitled_3::O5 0.5889 -0.0452 0.1396 Untitled_3::O6 0.3996 0.7325 0.9340 Untitled_3::C32 0.6372 0.7889 0.0919 Untitled_3::H24 0.6946 0.6005 0.0683 Untitled_3::C33 0.6403 0.7134 0.0497 Untitled_3::H25 0.6647 0.7203 0.9919 Untitled_3::C34 0.6911 0.6589 0.0873 Untitled_3::C35 0.6764 0.7979 0.1572 Untitled_3::H26 0.6618 0.8468 0.1916 Untitled_3::C36 0.7479 0.7554 0.1745 Untitled_3::H27 0.7661 0.7573 0.2342 Untitled_3::C37 0.7425 0.6756 0.1459 Untitled_3::O7 0.7801 0.6234 0.1775 Untitled_3::C38 0.0135 0.8020 0.0330 Untitled_3::H28 0.0771 0.9344 0.9107 Untitled_3::C39 0.0287 0.8382 -0.0357 Untitled_3::H29 0.0094 0.8142 0.9106 Untitled_3::C40 0.0658 0.9077 0.9648 Untitled_3::C41 0.0372 0.8349 0.1006 Untitled_3::H30 0.0280 0.8044 0.1533 Untitled_3::C42 0.0750 0.9042 0.1022 Untitled_3::H31 0.0946 0.9288 0.1556 Untitled_3::C43 0.0879 0.9428 0.0336 Untitled_4::C1 0.9218 0.3032 0.5434 Untitled_4::H1 0.0593 0.2726 0.4106 Untitled_4::C2 0.9741 0.2630 0.4997 Untitled_4::C3 0.0239 0.3022 0.4519 Untitled_4::C4 0.9242 0.3807 0.5524 Untitled_4::H3 0.8876 0.4111 0.5920 Untitled_4::C5 -0.0207 0.4188 0.5106 Untitled_4::C6 0.0238 0.3817 0.4552 Untitled_4::H5 0.0594 0.4145 0.4160 Untitled_4::C7 0.9547 0.1812 0.5065 Untitled_4::C8 0.8613 0.2520 0.5684 Untitled_4::N1 0.8828 0.1774 0.5464 Untitled_4::O1 -0.0087 0.1265 0.4840 Untitled_4::O2 0.8015 0.2721 0.5983 Untitled_4::O3 -0.0098 0.4940 0.5303 Untitled_4::C9 -0.0134 0.5396 0.4657 Untitled_4::H6 0.8637 0.5697 0.3219 Untitled_4::C10 0.9193 0.5365 0.4244 Untitled_4::H7 0.8709 0.5050 0.4471 Untitled_4::C11 0.9164 0.5721 0.3546 Untitled_4::C12 0.0491 0.5815 0.4428 Untitled_4::H9 0.0995 0.5861 0.4787 Untitled_4::C13 0.0456 0.6163 0.3718 Untitled_4::H10 0.0940 0.6493 0.3516 Untitled_4::C14 0.9809 0.6097 0.3265 Untitled_4::C15 0.9720 0.6523 0.2523 Untitled_4::C16 0.0451 0.6923 0.2305 Untitled_4::H11 0.1963 0.6750 0.1094 Untitled_4::C17 0.0918 0.6617 0.1738 Untitled_4::H12 0.0766 0.6082 0.1460 Untitled_4::C18 0.1581 0.6985 0.1520 Untitled_4::C19 0.0678 0.7604 0.2654 Untitled_4::H13 0.0323 0.7848 0.3101 Untitled_4::C20 0.1341 0.7983 0.2438 Untitled_4::H14 0.1509 0.8519 0.2704 Untitled_4::C21 0.1783 0.7664 0.1866 Untitled_4::O4 0.2507 0.7963 0.1682 Untitled_4::C22 0.2994 0.7479 0.2086 Untitled_4::H15 0.3254 0.7011 0.3958 Untitled_4::C23 0.2978 0.7551 0.2879 Untitled_4::H16 0.2694 0.8045 0.3119 Untitled_4::C24 0.3278 0.6986 0.3339 Untitled_4::C25 0.3358 0.6884 0.1706 Untitled_4::H17 0.3390 0.6856 0.1086 Untitled_4::C26 0.3645 0.6319 0.2177 Untitled_4::C27 0.3600 0.6370 0.2968 Untitled_4::C28 0.9079 0.7077 0.2711 Untitled_4::C29 0.9443 0.6018 0.1866 Untitled_4::C30 0.3986 0.5573 0.1991 Untitled_4::C31 0.3961 0.5701 0.3304 Untitled_4::N2 0.4215 0.5239 0.2693 Untitled_4::H18 0.8563 0.6754 0.2845 Untitled_4::H19 0.8960 0.7396 0.2201 Untitled_4::H20 0.9209 0.7461 0.3182 Untitled_4::H21 0.9760 0.5488 0.1825 Untitled_4::H22 0.9476 0.6316 0.1316 Untitled_4::H23 0.8845 0.5873 0.1949 Untitled_4::O5 0.4040 0.5570 0.3986 Untitled_4::O6 0.4051 0.5275 0.1362 Untitled_4::C32 0.4849 0.4741 0.2751 Untitled_4::H24 0.6328 0.4151 0.1665 Untitled_4::C33 0.5288 0.4575 0.2109 Untitled_4::H25 0.5085 0.4733 0.1549 Untitled_4::C34 0.6006 0.4252 0.2181 Untitled_4::C35 0.5106 0.4500 0.3468 Untitled_4::H26 0.4761 0.4585 0.3971 Untitled_4::C36 0.5831 0.4198 0.3539 Untitled_4::H27 0.6058 0.4057 0.4099 Untitled_4::C37 0.6295 0.4105 0.2904 Untitled_4::O7 0.7012 0.3858 0.3068 Untitled_4::C38 0.7632 0.4008 0.2619 Untitled_4::H28 0.9468 0.4483 0.2975 Untitled_4::C39 0.8278 0.4214 0.3025 Untitled_4::H29 0.8229 0.4287 0.3638 Untitled_4::C40 0.8968 0.4315 0.2660 Untitled_4::C41 0.7674 0.3905 0.1836 Untitled_4::H30 0.7209 0.3680 0.1495 Untitled_4::C42 0.8362 0.4018 0.1470 Untitled_4::H31 0.8397 0.3937 0.0864 Untitled_4::C43 0.9015 0.4215 0.1875 Untitled_5::C1 0.3835 0.5651 0.7305 Untitled_5::H1 0.3760 0.7007 0.5909 Untitled_5::C2 0.3888 0.6373 0.6984 Untitled_5::C3 0.3737 0.6457 0.6201 Untitled_5::C4 0.3704 0.5000 0.6904 Untitled_5::H3 0.3703 0.4452 0.7191 Untitled_5::C5 0.3641 0.5070 0.6114 Untitled_5::C6 0.3600 0.5796 0.5770 Untitled_5::H5 0.3503 0.5833 0.5155 Untitled_5::C7 0.4210 0.6862 0.7596 Untitled_5::C8 0.4055 0.5664 0.8106 Untitled_5::N1 0.4198 0.6417 0.8292 Untitled_5::O1 0.4506 0.7488 0.7528 Untitled_5::O2 0.4131 0.5101 0.8510 Untitled_5::O3 0.3628 0.4418 0.5687 Untitled_5::C9 0.3924 0.3777 0.6072 Untitled_5::H6 0.5420 0.3267 0.7177 Untitled_5::C10 0.4621 0.3824 0.6443 Untitled_5::H7 0.4927 0.4360 0.6438 Untitled_5::C11 0.4905 0.3199 0.6839 Untitled_5::C12 0.3527 0.3095 0.6060 Untitled_5::H9 0.3004 0.3042 0.5740 Untitled_5::C13 0.3844 0.2462 0.6404 Untitled_5::H10 0.3534 0.1926 0.6357 Untitled_5::C14 0.4532 0.2499 0.6804 Untitled_5::C15 0.4809 0.1784 0.7213 Untitled_5::C16 0.4209 0.1683 0.7841 Untitled_5::H11 0.3784 0.2328 0.9633 Untitled_5::C17 0.4228 0.2138 0.8503 Untitled_5::H12 0.4619 0.2622 0.8548 Untitled_5::C18 0.3748 0.1987 0.9118 Untitled_5::C19 0.3588 0.1195 0.7748 Untitled_5::H13 0.3521 0.0868 0.7224 Untitled_5::C20 0.3073 0.1074 0.8339 Untitled_5::H14 0.2600 0.0677 0.8277 Untitled_5::C21 0.3228 0.1389 0.9054 Untitled_5::O4 0.2855 0.1052 0.9658 Untitled_5::C22 0.3144 0.0695 0.0289 Untitled_5::H15 0.2868 0.8919 0.1062 Untitled_5::C23 0.2905 0.9943 0.0372 Untitled_5::H16 0.2589 0.9707 -0.0098 Untitled_5::C24 0.3064 0.9506 0.1010 Untitled_5::C25 0.3567 0.1056 0.0857 Untitled_5::H17 0.3767 0.1640 0.0819 Untitled_5::C26 0.3730 0.0612 0.1485 Untitled_5::C27 0.3492 0.9861 0.1572 Untitled_5::C28 0.5608 0.1850 0.7567 Untitled_5::C29 0.4836 0.1128 0.6628 Untitled_5::C30 0.4237 0.0809 0.2120 Untitled_5::C31 0.3837 0.9560 0.2276 Untitled_5::N2 0.4291 0.0152 0.2581 Untitled_5::H18 0.6036 0.2060 0.7158 Untitled_5::H19 0.5792 0.1281 0.7753 Untitled_5::H20 0.5623 0.2223 0.8067 Untitled_5::H21 0.4285 0.1005 0.6360 Untitled_5::H22 0.5054 0.0596 0.6879 Untitled_5::H23 0.5220 0.1289 0.6159 Untitled_5::O5 0.3779 0.8924 0.2554 Untitled_5::O6 0.4570 0.1411 0.2206 Untitled_5::C32 0.4864 0.0031 0.3137 Untitled_5::H24 0.5268 0.9032 0.4756 Untitled_5::C33 0.4747 0.9539 0.3754 Untitled_5::H25 0.4209 0.9243 0.3824 Untitled_5::C34 0.5331 0.9424 0.4276 Untitled_5::C35 0.5567 0.0387 0.3036 Untitled_5::H26 0.5664 0.0746 0.2542 Untitled_5::C36 0.6146 0.0291 0.3567 Untitled_5::H27 0.6695 0.0571 0.3478 Untitled_5::C37 0.6017 0.9818 0.4193 Untitled_5::O7 0.6547 0.9681 0.4758 Untitled_5::C38 0.7109 0.0220 0.4909 Untitled_5::H28 0.8955 0.0602 0.4516 Untitled_5::C39 0.7811 0.0180 0.4547 Untitled_5::H29 0.7899 0.9800 0.4068 Untitled_5::C40 0.8400 0.0648 0.4781 Untitled_5::C41 0.6977 0.0749 0.5485 Untitled_5::H30 0.6411 0.0792 0.5738 Untitled_5::C42 0.7561 0.1234 0.5710 Untitled_5::H31 0.7444 0.1672 0.6128 Untitled_5::C43 0.8272 0.1193 0.5347 Untitled_6::C1 0.7772 0.0691 0.1217 Untitled_6::H1 0.7921 0.0151 0.9350 Untitled_6::C2 0.8072 0.0384 0.0544 Untitled_6::C3 0.7683 0.0420 -0.0144 Untitled_6::C4 0.7052 0.1017 0.1225 Untitled_6::H3 0.6766 0.1218 0.1736 Untitled_6::C5 0.6671 0.1058 0.0528 Untitled_6::C6 0.6963 0.0752 -0.0150 Untitled_6::H5 0.6626 0.0785 0.9327 Untitled_6::C7 0.8747 -0.0087 0.0754 Untitled_6::C8 0.8282 0.0478 0.1869 Untitled_6::N1 0.8867 0.0056 0.1530 Untitled_6::O1 0.9114 0.9453 0.0388 Untitled_6::O2 0.8220 0.0597 0.2549 Untitled_6::O3 0.6001 0.1484 0.0505 Untitled_6::C9 0.6149 0.2244 0.0341 Untitled_6::H6 0.5274 0.3961 0.0415 Untitled_6::C10 0.5580 0.2785 0.0465 Untitled_6::H7 0.5036 0.2614 0.0712 Untitled_6::C11 0.5729 0.3550 0.0306 Untitled_6::C12 0.6858 0.2465 0.0058 Untitled_6::H9 0.7309 0.2054 -0.0050 Untitled_6::C13 0.6989 0.3223 0.9912 Untitled_6::H10 0.7536 0.3391 0.9681 Untitled_6::C14 0.6444 0.3781 0.0032 Untitled_6::C15 0.6664 0.4587 0.9784 Untitled_6::C16 0.6564 0.4603 0.8925 Untitled_6::H11 0.7590 0.4243 0.7311 Untitled_6::C17 0.7181 0.4444 0.8455 Untitled_6::H12 0.7734 0.4342 0.8708 Untitled_6::C18 0.7107 0.4397 0.7670 Untitled_6::C19 0.5850 0.4711 0.8591 Untitled_6::H13 0.5346 0.4828 0.8935 Untitled_6::C20 0.5762 0.4670 0.7805 Untitled_6::H14 0.5194 0.4731 0.7562 Untitled_6::C21 0.6399 0.4533 0.7349 Untitled_6::O4 0.6362 0.4497 0.6553 Untitled_6::C22 0.6210 0.5149 0.6152 Untitled_6::H15 0.5294 0.6867 0.6225 Untitled_6::C23 0.5816 0.5777 0.6457 Untitled_6::H16 0.5659 0.5778 0.7056 Untitled_6::C24 0.5619 0.6392 0.5994 Untitled_6::C25 0.6477 0.5150 0.5396 Untitled_6::H17 0.6804 0.4672 0.5177 Untitled_6::C26 0.6287 0.5773 0.4957 Untitled_6::C27 0.5837 0.6366 0.5237 Untitled_6::C28 0.7479 0.4797 0.0026 Untitled_6::C29 0.6126 0.5144 0.0147 Untitled_6::C30 0.6482 0.5950 0.4157 Untitled_6::C31 0.5631 0.6871 0.4603 Untitled_6::N2 0.6034 0.6599 0.3952 Untitled_6::H18 0.7509 0.4841 0.0648 Untitled_6::H19 0.7663 0.5343 0.9782 Untitled_6::H20 0.7912 0.4381 0.9859 Untitled_6::H21 0.5535 0.4978 0.0057 Untitled_6::H22 0.6203 0.5704 0.9885 Untitled_6::H23 0.6228 0.5179 0.0763 Untitled_6::O5 0.5181 0.7406 0.4608 Untitled_6::O6 0.6951 0.5628 0.3760 Untitled_6::C32 0.5851 0.6804 0.3190 Untitled_6::H24 0.5827 0.5989 0.1447 Untitled_6::C33 0.5996 0.6283 0.2608 Untitled_6::H25 0.6342 0.5780 0.2708 Untitled_6::C34 0.5716 0.6413 0.1882 Untitled_6::C35 0.5465 0.7485 0.3014 Untitled_6::H26 0.5379 0.7911 0.3451 Untitled_6::C36 0.5188 0.7616 0.2286 Untitled_6::H27 0.4911 0.8153 0.2145 Untitled_6::C37 0.5313 0.7076 0.1718 Untitled_6::O7 0.5060 0.7267 0.1003 Untitled_6::C38 0.5497 0.6970 0.0357 Untitled_6::H28 0.4220 0.5592 0.9712 Untitled_6::C39 0.5068 0.6252 0.0216 Untitled_6::H29 0.5049 0.5863 0.0692 Untitled_6::C40 0.4567 0.6103 0.9662 Untitled_6::C41 0.5395 0.7510 0.9683 Untitled_6::H30 0.5897 0.7431 0.9301 Untitled_6::C42 0.4779 0.7392 0.9120 Untitled_6::H31 0.4855 0.7711 0.8589 Untitled_6::C43 0.4411 0.6660 0.9044 H_head 0.8059 0.2012 0.8384 H_tail 0.9280 0.9780 0.1830 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 There are 1 symmetry-unique k-points The plane wave cutoff is 400.00 eV VASP energy: -3298.485668 eV for C258N12O42H170 cell Electronic contributions: Empirical Formula Cell C129N6O21H85 (C129N6O21H85)2 ----------------- ----------------- VASP Energy -1649.242834 -3298.485668 eV = -159127.704 -318255.409 kJ/mol Density: 1.260 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: 711.761 MPa = 7.118 kbar XX YY ZZ YZ XZ XY Stress: -0.405 -1.435 -0.295 0.134 -0.103 0.075 GPa = -4.050 -14.353 -2.949 1.340 -1.030 0.752 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 0.0046 0.0024 -0.0008 0.0812 0.0420 -0.0144 Untitled_1::H1 0.0040 -0.0016 -0.0021 0.0706 -0.0281 -0.0372 Untitled_1::C2 0.0028 0.0045 0.0036 0.0495 0.0787 0.0634 Untitled_1::C3 0.0017 -0.0008 -0.0048 0.0305 -0.0135 -0.0849 Untitled_1::C4 0.0045 -0.0019 -0.0073 0.0793 -0.0338 -0.1289 Untitled_1::H3 0.0026 0.0007 0.0023 0.0451 0.0114 0.0397 Untitled_1::C5 -0.0025 0.0004 -0.0007 -0.0446 0.0073 -0.0124 Untitled_1::C6 0.0042 0.0038 -0.0008 0.0729 0.0676 -0.0147 Untitled_1::H5 0.0008 0.0019 -0.0039 0.0147 0.0341 -0.0683 Untitled_1::C7 -0.0007 -0.0083 -0.0045 -0.0119 -0.1457 -0.0784 Untitled_1::C8 -0.0269 -0.0399 0.0262 -0.4717 -0.7013 0.4601 Untitled_1::N1 0.0015 0.0054 0.0072 0.0270 0.0950 0.1273 Untitled_1::O1 0.0084 0.0160 0.0020 0.1473 0.2812 0.0349 Untitled_1::O2 0.0220 0.0456 -0.0266 0.3869 0.8001 -0.4667 Untitled_1::O3 -0.0005 0.0004 -0.0031 -0.0095 0.0069 -0.0550 Untitled_1::C9 0.0031 -0.0017 0.0037 0.0539 -0.0306 0.0652 Untitled_1::H6 -0.0029 -0.0036 0.0078 -0.0510 -0.0636 0.1378 Untitled_1::C10 -0.0023 -0.0020 0.0026 -0.0398 -0.0344 0.0448 Untitled_1::H7 -0.0017 -0.0079 0.0058 -0.0292 -0.1389 0.1018 Untitled_1::C11 0.0003 0.0009 0.0015 0.0061 0.0152 0.0264 Untitled_1::C12 0.0009 -0.0027 0.0013 0.0166 -0.0475 0.0237 Untitled_1::H9 0.0004 -0.0018 0.0017 0.0068 -0.0313 0.0297 Untitled_1::C13 -0.0023 0.0017 -0.0024 -0.0412 0.0302 -0.0416 Untitled_1::H10 -0.0006 -0.0007 0.0024 -0.0100 -0.0121 0.0424 Untitled_1::C14 -0.0021 -0.0025 -0.0016 -0.0363 -0.0440 -0.0282 Untitled_1::C15 0.0023 0.0002 -0.0004 0.0406 0.0031 -0.0076 Untitled_1::C16 -0.0036 0.0034 -0.0002 -0.0628 0.0595 -0.0041 Untitled_1::H11 -0.0060 -0.0026 -0.0011 -0.1061 -0.0452 -0.0193 Untitled_1::C17 -0.0073 0.0015 -0.0019 -0.1289 0.0263 -0.0339 Untitled_1::H12 -0.0073 -0.0063 -0.0009 -0.1283 -0.1109 -0.0153 Untitled_1::C18 -0.0050 -0.0074 -0.0033 -0.0873 -0.1300 -0.0580 Untitled_1::C19 0.0048 -0.0018 -0.0017 0.0849 -0.0313 -0.0302 Untitled_1::H13 -0.0018 -0.0005 -0.0027 -0.0321 -0.0085 -0.0474 Untitled_1::C20 -0.0038 -0.0057 -0.0038 -0.0675 -0.1004 -0.0668 Untitled_1::H14 0.0005 0.0028 -0.0099 0.0092 0.0499 -0.1738 Untitled_1::C21 -0.0015 -0.0020 0.0012 -0.0271 -0.0358 0.0208 Untitled_1::O4 -0.0105 0.0162 -0.0069 -0.1850 0.2838 -0.1215 Untitled_1::C22 -0.0310 -0.0034 0.0037 -0.5444 -0.0592 0.0655 Untitled_1::H15 0.0049 0.0151 -0.0196 0.0857 0.2659 -0.3434 Untitled_1::C23 -0.0101 -0.0118 0.0205 -0.1782 -0.2072 0.3597 Untitled_1::H16 0.0056 0.0159 -0.0142 0.0986 0.2796 -0.2498 Untitled_1::C24 -0.0276 -0.0210 0.0101 -0.4852 -0.3694 0.1766 Untitled_1::C25 0.0029 -0.0074 0.0041 0.0515 -0.1305 0.0711 Untitled_1::H17 0.0220 0.0011 0.0097 0.3863 0.0193 0.1706 Untitled_1::C26 -0.0043 0.0091 0.0149 -0.0756 0.1596 0.2619 Untitled_1::C27 0.0079 -0.0065 -0.0176 0.1387 -0.1145 -0.3083 Untitled_1::C28 0.0036 -0.0009 -0.0037 0.0639 -0.0161 -0.0654 Untitled_1::C29 0.0010 -0.0010 0.0034 0.0179 -0.0180 0.0590 Untitled_1::C30 -0.0012 -0.0116 -0.0111 -0.0213 -0.2036 -0.1951 Untitled_1::C31 -0.0041 0.0006 -0.0080 -0.0724 0.0102 -0.1402 Untitled_1::N2 -0.0046 0.0051 0.0050 -0.0815 0.0892 0.0882 Untitled_1::H18 0.0040 -0.0007 -0.0027 0.0697 -0.0122 -0.0470 Untitled_1::H19 0.0001 -0.0030 0.0017 0.0022 -0.0533 0.0296 Untitled_1::H20 -0.0004 -0.0013 0.0035 -0.0071 -0.0232 0.0613 Untitled_1::H21 0.0010 -0.0020 -0.0003 0.0174 -0.0353 -0.0044 Untitled_1::H22 -0.0012 -0.0006 0.0014 -0.0212 -0.0113 0.0251 Untitled_1::H23 -0.0016 -0.0007 0.0062 -0.0280 -0.0117 0.1086 Untitled_1::O5 -0.0036 -0.0042 0.0092 -0.0625 -0.0730 0.1610 Untitled_1::O6 -0.0106 0.0007 0.0028 -0.1864 0.0120 0.0495 Untitled_1::C32 0.0008 0.0006 0.0035 0.0135 0.0113 0.0610 Untitled_1::H24 0.0034 0.0041 0.0003 0.0604 0.0716 0.0051 Untitled_1::C33 -0.0039 -0.0054 -0.0036 -0.0679 -0.0950 -0.0638 Untitled_1::H25 0.0067 -0.0012 0.0018 0.1172 -0.0218 0.0323 Untitled_1::C34 0.0034 0.0044 -0.0019 0.0602 0.0776 -0.0327 Untitled_1::C35 -0.0076 0.0063 -0.0025 -0.1335 0.1103 -0.0432 Untitled_1::H26 0.0018 0.0019 -0.0030 0.0317 0.0339 -0.0523 Untitled_1::C36 0.0040 0.0040 0.0026 0.0696 0.0698 0.0459 Untitled_1::H27 0.0021 0.0012 -0.0013 0.0362 0.0208 -0.0236 Untitled_1::C37 -0.0075 0.0055 -0.0022 -0.1310 0.0971 -0.0380 Untitled_1::O7 -0.0068 -0.0103 -0.0012 -0.1190 -0.1803 -0.0204 Untitled_1::C38 -0.0024 -0.0004 0.0003 -0.0423 -0.0073 0.0050 Untitled_1::H28 0.0012 0.0014 0.0027 0.0211 0.0249 0.0466 Untitled_1::C39 0.0011 -0.0020 0.0003 0.0192 -0.0360 0.0054 Untitled_1::H29 0.0025 -0.0006 0.0041 0.0444 -0.0101 0.0727 Untitled_1::C40 0.0010 -0.0046 0.0007 0.0176 -0.0807 0.0126 Untitled_1::C41 0.0009 -0.0035 -0.0015 0.0154 -0.0610 -0.0271 Untitled_1::H30 -0.0002 -0.0034 -0.0046 -0.0036 -0.0604 -0.0813 Untitled_1::C42 0.0007 -0.0002 0.0035 0.0121 -0.0037 0.0619 Untitled_1::H31 0.0020 -0.0001 0.0049 0.0351 -0.0009 0.0858 Untitled_1::C43 0.0021 -0.0011 0.0018 0.0366 -0.0200 0.0313 Untitled_2::C1 -0.0001 0.0047 -0.0054 -0.0023 0.0827 -0.0951 Untitled_2::H1 0.0031 0.0076 0.0064 0.0542 0.1335 0.1120 Untitled_2::C2 -0.0028 -0.0020 -0.0006 -0.0485 -0.0350 -0.0105 Untitled_2::C3 -0.0001 0.0089 0.0021 -0.0017 0.1567 0.0374 Untitled_2::C4 -0.0007 0.0014 0.0036 -0.0130 0.0239 0.0628 Untitled_2::H3 -0.0023 0.0036 -0.0045 -0.0403 0.0635 -0.0791 Untitled_2::C5 0.0107 0.0056 0.0121 0.1872 0.0987 0.2128 Untitled_2::C6 -0.0058 -0.0035 -0.0113 -0.1015 -0.0607 -0.1982 Untitled_2::H5 -0.0003 0.0029 -0.0042 -0.0054 0.0509 -0.0745 Untitled_2::C7 0.0007 -0.0095 0.0125 0.0127 -0.1675 0.2189 Untitled_2::C8 -0.0000 -0.0072 -0.0076 -0.0003 -0.1270 -0.1331 Untitled_2::N1 0.0011 0.0079 -0.0141 0.0200 0.1382 -0.2482 Untitled_2::O1 0.0007 0.0082 -0.0077 0.0128 0.1437 -0.1357 Untitled_2::O2 0.0035 0.0068 0.0130 0.0616 0.1199 0.2285 Untitled_2::O3 0.0014 -0.0019 -0.0066 0.0239 -0.0329 -0.1159 Untitled_2::C9 -0.0022 0.0004 -0.0038 -0.0389 0.0073 -0.0675 Untitled_2::H6 0.0006 0.0070 0.0009 0.0108 0.1226 0.0149 Untitled_2::C10 0.0030 -0.0009 -0.0025 0.0523 -0.0150 -0.0441 Untitled_2::H7 0.0021 -0.0003 -0.0022 0.0363 -0.0052 -0.0387 Untitled_2::C11 0.0032 0.0035 0.0025 0.0563 0.0617 0.0444 Untitled_2::C12 0.0012 -0.0039 0.0021 0.0218 -0.0681 0.0373 Untitled_2::H9 -0.0052 -0.0016 0.0007 -0.0921 -0.0285 0.0126 Untitled_2::C13 0.0018 -0.0013 -0.0027 0.0308 -0.0229 -0.0482 Untitled_2::H10 -0.0028 -0.0005 0.0026 -0.0490 -0.0086 0.0463 Untitled_2::C14 -0.0035 0.0025 -0.0049 -0.0621 0.0435 -0.0865 Untitled_2::C15 0.0054 -0.0044 0.0034 0.0955 -0.0764 0.0590 Untitled_2::C16 0.0001 0.0012 -0.0000 0.0009 0.0206 -0.0002 Untitled_2::H11 0.0012 -0.0025 0.0019 0.0217 -0.0443 0.0329 Untitled_2::C17 0.0042 0.0019 0.0000 0.0743 0.0339 0.0008 Untitled_2::H12 0.0001 -0.0018 0.0005 0.0021 -0.0324 0.0096 Untitled_2::C18 0.0025 0.0020 0.0036 0.0435 0.0355 0.0633 Untitled_2::C19 0.0048 -0.0004 0.0066 0.0849 -0.0068 0.1166 Untitled_2::H13 -0.0002 -0.0018 0.0024 -0.0027 -0.0310 0.0421 Untitled_2::C20 0.0045 -0.0029 0.0041 0.0792 -0.0511 0.0720 Untitled_2::H14 0.0021 -0.0066 0.0029 0.0364 -0.1152 0.0510 Untitled_2::C21 0.0016 0.0016 -0.0021 0.0286 0.0278 -0.0369 Untitled_2::O4 0.0060 0.0008 -0.0013 0.1058 0.0138 -0.0227 Untitled_2::C22 -0.0043 -0.0024 -0.0026 -0.0761 -0.0427 -0.0463 Untitled_2::H15 -0.0006 0.0001 0.0025 -0.0106 0.0009 0.0437 Untitled_2::C23 -0.0059 -0.0030 -0.0052 -0.1031 -0.0534 -0.0905 Untitled_2::H16 -0.0062 0.0008 -0.0023 -0.1095 0.0134 -0.0408 Untitled_2::C24 -0.0046 0.0002 -0.0053 -0.0815 0.0044 -0.0928 Untitled_2::C25 0.0006 -0.0010 -0.0048 0.0103 -0.0184 -0.0841 Untitled_2::H17 -0.0030 -0.0028 -0.0078 -0.0520 -0.0492 -0.1369 Untitled_2::C26 -0.0020 0.0008 -0.0087 -0.0355 0.0146 -0.1530 Untitled_2::C27 -0.0006 -0.0019 -0.0087 -0.0109 -0.0327 -0.1535 Untitled_2::C28 0.0018 0.0010 0.0004 0.0310 0.0170 0.0065 Untitled_2::C29 0.0005 0.0007 -0.0029 0.0096 0.0129 -0.0502 Untitled_2::C30 0.0014 -0.0106 -0.0307 0.0239 -0.1859 -0.5399 Untitled_2::C31 0.0148 0.0009 0.0138 0.2591 0.0151 0.2428 Untitled_2::N2 -0.0001 -0.0033 -0.0032 -0.0015 -0.0585 -0.0564 Untitled_2::H18 -0.0025 0.0013 0.0029 -0.0447 0.0233 0.0513 Untitled_2::H19 -0.0029 0.0008 -0.0049 -0.0518 0.0139 -0.0867 Untitled_2::H20 0.0043 0.0005 0.0032 0.0751 0.0094 0.0569 Untitled_2::H21 0.0002 0.0029 0.0036 0.0037 0.0511 0.0633 Untitled_2::H22 -0.0033 0.0003 -0.0035 -0.0584 0.0050 -0.0611 Untitled_2::H23 -0.0029 0.0012 0.0006 -0.0515 0.0204 0.0101 Untitled_2::O5 -0.0162 -0.0013 -0.0136 -0.2847 -0.0230 -0.2389 Untitled_2::O6 0.0012 0.0125 0.0238 0.0218 0.2191 0.4187 Untitled_2::C32 -0.0047 0.0007 -0.0046 -0.0826 0.0121 -0.0803 Untitled_2::H24 0.0008 0.0044 0.0007 0.0132 0.0770 0.0118 Untitled_2::C33 0.0001 -0.0001 0.0003 0.0021 -0.0018 0.0056 Untitled_2::H25 -0.0026 0.0024 -0.0019 -0.0463 0.0416 -0.0341 Untitled_2::C34 -0.0028 0.0021 -0.0021 -0.0491 0.0376 -0.0371 Untitled_2::C35 0.0066 0.0009 0.0050 0.1154 0.0153 0.0870 Untitled_2::H26 -0.0037 -0.0042 0.0009 -0.0651 -0.0733 0.0152 Untitled_2::C36 0.0024 -0.0024 0.0020 0.0426 -0.0427 0.0344 Untitled_2::H27 -0.0062 -0.0026 0.0002 -0.1082 -0.0456 0.0028 Untitled_2::C37 0.0045 -0.0057 -0.0008 0.0789 -0.1003 -0.0132 Untitled_2::O7 0.0042 0.0000 0.0069 0.0734 0.0004 0.1205 Untitled_2::C38 0.0007 -0.0072 -0.0013 0.0123 -0.1269 -0.0224 Untitled_2::H28 -0.0063 -0.0028 -0.0086 -0.1111 -0.0491 -0.1515 Untitled_2::C39 -0.0068 0.0017 0.0014 -0.1186 0.0303 0.0241 Untitled_2::H29 0.0034 0.0008 -0.0074 0.0598 0.0141 -0.1295 Untitled_2::C40 -0.0043 0.0009 0.0001 -0.0757 0.0154 0.0011 Untitled_2::C41 -0.0015 0.0031 0.0032 -0.0263 0.0539 0.0566 Untitled_2::H30 -0.0040 -0.0069 -0.0030 -0.0708 -0.1216 -0.0529 Untitled_2::C42 -0.0053 -0.0006 0.0027 -0.0931 -0.0112 0.0474 Untitled_2::H31 0.0001 0.0028 -0.0006 0.0015 0.0500 -0.0107 Untitled_2::C43 0.0062 0.0001 -0.0078 0.1084 0.0010 -0.1375 Untitled_3::C1 -0.0005 -0.0021 -0.0020 -0.0082 -0.0376 -0.0347 Untitled_3::H1 -0.0059 -0.0012 -0.0040 -0.1034 -0.0218 -0.0697 Untitled_3::C2 0.0047 -0.0015 0.0051 0.0826 -0.0260 0.0892 Untitled_3::C3 0.0007 0.0028 0.0035 0.0127 0.0487 0.0612 Untitled_3::C4 -0.0037 0.0034 0.0015 -0.0654 0.0592 0.0262 Untitled_3::H3 -0.0019 0.0005 -0.0017 -0.0333 0.0094 -0.0296 Untitled_3::C5 0.0059 0.0021 0.0064 0.1036 0.0370 0.1131 Untitled_3::C6 -0.0009 -0.0066 0.0001 -0.0154 -0.1165 0.0013 Untitled_3::H5 0.0075 -0.0048 -0.0039 0.1309 -0.0849 -0.0678 Untitled_3::C7 -0.0569 -0.0085 -0.0389 -0.9988 -0.1486 -0.6826 Untitled_3::C8 0.0116 0.0042 0.0730 0.2039 0.0739 1.2823 maximum gradient = 1.3005 Untitled_3::N1 0.0039 -0.0036 0.0013 0.0685 -0.0624 0.0228 Untitled_3::O1 0.0393 0.0184 0.0371 0.6900 0.3223 0.6519 Untitled_3::O2 -0.0102 -0.0028 -0.0502 -0.1788 -0.0489 -0.8809 Untitled_3::O3 -0.0059 0.0035 0.0020 -0.1028 0.0618 0.0345 Untitled_3::C9 -0.0008 0.0009 0.0020 -0.0135 0.0166 0.0344 Untitled_3::H6 0.0012 0.0028 -0.0024 0.0212 0.0489 -0.0414 Untitled_3::C10 0.0035 0.0032 0.0008 0.0610 0.0556 0.0132 Untitled_3::H7 0.0000 0.0039 -0.0041 0.0006 0.0688 -0.0719 Untitled_3::C11 0.0025 0.0016 -0.0008 0.0439 0.0281 -0.0143 Untitled_3::C12 0.0034 0.0043 0.0023 0.0599 0.0753 0.0401 Untitled_3::H9 0.0025 0.0069 -0.0013 0.0444 0.1215 -0.0223 Untitled_3::C13 0.0044 0.0029 0.0013 0.0771 0.0516 0.0232 Untitled_3::H10 0.0029 0.0080 -0.0011 0.0506 0.1405 -0.0190 Untitled_3::C14 -0.0041 0.0036 -0.0047 -0.0726 0.0625 -0.0821 Untitled_3::C15 -0.0048 -0.0030 -0.0002 -0.0836 -0.0534 -0.0027 Untitled_3::C16 0.0025 0.0087 -0.0070 0.0437 0.1531 -0.1230 Untitled_3::H11 0.0054 0.0017 -0.0075 0.0952 0.0293 -0.1318 Untitled_3::C17 0.0022 0.0010 -0.0032 0.0393 0.0180 -0.0555 Untitled_3::H12 -0.0001 0.0037 -0.0074 -0.0016 0.0644 -0.1298 Untitled_3::C18 -0.0072 -0.0022 0.0025 -0.1262 -0.0389 0.0433 Untitled_3::C19 -0.0055 0.0044 -0.0065 -0.0965 0.0764 -0.1149 Untitled_3::H13 -0.0089 0.0026 -0.0102 -0.1566 0.0463 -0.1794 Untitled_3::C20 0.0035 0.0070 -0.0016 0.0623 0.1227 -0.0276 Untitled_3::H14 -0.0040 -0.0020 -0.0112 -0.0701 -0.0352 -0.1967 Untitled_3::C21 -0.0070 0.0035 -0.0060 -0.1223 0.0609 -0.1047 Untitled_3::O4 0.0185 -0.0056 0.0114 0.3250 -0.0975 0.2009 Untitled_3::C22 -0.0080 0.0209 -0.0078 -0.1410 0.3669 -0.1377 Untitled_3::H15 0.0052 -0.0083 -0.0048 0.0913 -0.1462 -0.0837 Untitled_3::C23 -0.0096 0.0093 -0.0122 -0.1695 0.1641 -0.2148 Untitled_3::H16 -0.0047 -0.0230 0.0005 -0.0829 -0.4037 0.0082 Untitled_3::C24 -0.0079 -0.0169 -0.0006 -0.1393 -0.2967 -0.0106 Untitled_3::C25 0.0037 -0.0030 0.0022 0.0644 -0.0534 0.0395 Untitled_3::H17 0.0035 -0.0016 0.0164 0.0618 -0.0288 0.2887 Untitled_3::C26 0.0061 0.0105 0.0198 0.1065 0.1837 0.3475 Untitled_3::C27 0.0012 0.0012 0.0007 0.0219 0.0208 0.0123 Untitled_3::C28 -0.0049 0.0012 -0.0022 -0.0862 0.0209 -0.0386 Untitled_3::C29 -0.0006 -0.0012 -0.0017 -0.0102 -0.0205 -0.0307 Untitled_3::C30 0.0090 -0.0223 0.0076 0.1585 -0.3915 0.1326 Untitled_3::C31 0.0206 -0.0125 -0.0006 0.3620 -0.2197 -0.0107 Untitled_3::N2 -0.0211 -0.0005 -0.0141 -0.3703 -0.0094 -0.2478 Untitled_3::H18 0.0036 0.0011 0.0004 0.0625 0.0190 0.0065 Untitled_3::H19 0.0036 0.0036 -0.0010 0.0626 0.0625 -0.0171 Untitled_3::H20 0.0043 0.0035 -0.0044 0.0752 0.0617 -0.0775 Untitled_3::H21 -0.0029 0.0027 0.0022 -0.0503 0.0482 0.0380 Untitled_3::H22 0.0056 0.0014 0.0024 0.0986 0.0248 0.0414 Untitled_3::H23 0.0017 0.0041 0.0018 0.0298 0.0724 0.0322 Untitled_3::O5 -0.0037 0.0108 0.0071 -0.0642 0.1904 0.1248 Untitled_3::O6 -0.0310 -0.0052 -0.0075 -0.5447 -0.0920 -0.1325 Untitled_3::C32 -0.0148 0.0029 -0.0268 -0.2607 0.0504 -0.4700 Untitled_3::H24 -0.0032 0.0026 -0.0096 -0.0558 0.0455 -0.1683 Untitled_3::C33 -0.0099 -0.0082 0.0037 -0.1744 -0.1439 0.0649 Untitled_3::H25 -0.0118 0.0046 -0.0029 -0.2079 0.0808 -0.0505 Untitled_3::C34 0.0057 0.0075 0.0180 0.1004 0.1311 0.3169 Untitled_3::C35 0.0035 0.0276 -0.0012 0.0622 0.4849 -0.0205 Untitled_3::H26 0.0030 0.0152 0.0110 0.0526 0.2662 0.1937 Untitled_3::C36 0.0107 0.0051 -0.0493 0.1883 0.0896 -0.8662 Untitled_3::H27 -0.0190 -0.0054 -0.0061 -0.3341 -0.0950 -0.1070 Untitled_3::C37 -0.0128 -0.0155 0.0107 -0.2240 -0.2728 0.1884 Untitled_3::O7 0.0069 -0.0163 0.0104 0.1215 -0.2871 0.1825 Untitled_3::C38 -0.0099 0.0046 0.0056 -0.1744 0.0812 0.0984 Untitled_3::H28 0.0001 0.0089 -0.0016 0.0022 0.1565 -0.0273 Untitled_3::C39 -0.0114 -0.0105 0.0130 -0.2009 -0.1841 0.2277 Untitled_3::H29 -0.0030 0.0007 -0.0002 -0.0533 0.0120 -0.0042 Untitled_3::C40 -0.0004 -0.0004 0.0045 -0.0073 -0.0062 0.0796 Untitled_3::C41 -0.0011 -0.0177 0.0063 -0.0189 -0.3112 0.1113 Untitled_3::H30 -0.0113 0.0017 0.0003 -0.1992 0.0291 0.0048 Untitled_3::C42 0.0068 0.0083 -0.0031 0.1193 0.1465 -0.0549 Untitled_3::H31 -0.0045 -0.0033 -0.0032 -0.0783 -0.0580 -0.0563 Untitled_3::C43 -0.0041 -0.0068 -0.0146 -0.0722 -0.1200 -0.2557 Untitled_4::C1 -0.0062 -0.0073 -0.0014 -0.1090 -0.1278 -0.0252 Untitled_4::H1 0.0068 -0.0022 0.0002 0.1199 -0.0380 0.0030 Untitled_4::C2 -0.0082 -0.0026 0.0014 -0.1433 -0.0457 0.0250 Untitled_4::C3 -0.0004 0.0054 0.0021 -0.0070 0.0956 0.0366 Untitled_4::C4 -0.0035 0.0045 -0.0080 -0.0618 0.0796 -0.1402 Untitled_4::H3 -0.0104 0.0063 -0.0088 -0.1827 0.1101 -0.1544 Untitled_4::C5 -0.0010 0.0025 0.0013 -0.0176 0.0437 0.0228 Untitled_4::C6 0.0052 0.0009 0.0010 0.0919 0.0165 0.0167 Untitled_4::H5 0.0009 -0.0012 0.0085 0.0160 -0.0217 0.1499 Untitled_4::C7 -0.0085 0.0059 0.0044 -0.1499 0.1044 0.0779 Untitled_4::C8 -0.0198 0.0016 0.0122 -0.3480 0.0288 0.2146 Untitled_4::N1 -0.0006 0.0028 -0.0048 -0.0102 0.0495 -0.0839 Untitled_4::O1 0.0086 -0.0046 -0.0010 0.1519 -0.0816 -0.0182 Untitled_4::O2 0.0133 -0.0061 -0.0008 0.2343 -0.1077 -0.0133 Untitled_4::O3 -0.0014 0.0022 0.0035 -0.0251 0.0378 0.0620 Untitled_4::C9 0.0013 0.0011 0.0029 0.0226 0.0195 0.0516 Untitled_4::H6 0.0045 0.0022 -0.0006 0.0796 0.0378 -0.0097 Untitled_4::C10 0.0001 0.0016 0.0018 0.0026 0.0285 0.0324 Untitled_4::H7 -0.0006 0.0017 -0.0004 -0.0105 0.0307 -0.0071 Untitled_4::C11 -0.0006 -0.0003 0.0015 -0.0101 -0.0056 0.0261 Untitled_4::C12 0.0026 0.0000 0.0004 0.0458 0.0005 0.0072 Untitled_4::H9 0.0045 -0.0057 0.0020 0.0783 -0.0992 0.0347 Untitled_4::C13 0.0048 0.0006 0.0004 0.0838 0.0104 0.0063 Untitled_4::H10 0.0043 -0.0034 -0.0001 0.0761 -0.0589 -0.0023 Untitled_4::C14 0.0008 -0.0005 -0.0001 0.0140 -0.0091 -0.0016 Untitled_4::C15 -0.0018 -0.0031 0.0011 -0.0318 -0.0538 0.0185 Untitled_4::C16 -0.0010 0.0018 -0.0018 -0.0169 0.0312 -0.0314 Untitled_4::H11 -0.0006 -0.0002 0.0017 -0.0099 -0.0027 0.0294 Untitled_4::C17 0.0015 0.0013 -0.0017 0.0269 0.0229 -0.0304 Untitled_4::H12 -0.0018 0.0040 0.0030 -0.0323 0.0702 0.0521 Untitled_4::C18 0.0017 0.0019 0.0002 0.0303 0.0326 0.0027 Untitled_4::C19 0.0003 0.0040 0.0036 0.0045 0.0711 0.0641 Untitled_4::H13 -0.0002 0.0031 0.0009 -0.0035 0.0552 0.0166 Untitled_4::C20 0.0011 0.0015 0.0030 0.0196 0.0262 0.0535 Untitled_4::H14 0.0014 0.0003 0.0018 0.0244 0.0059 0.0315 Untitled_4::C21 0.0009 0.0042 0.0003 0.0156 0.0738 0.0052 Untitled_4::O4 -0.0016 0.0010 0.0040 -0.0278 0.0177 0.0706 Untitled_4::C22 0.0009 0.0018 -0.0011 0.0162 0.0308 -0.0186 Untitled_4::H15 0.0029 0.0036 0.0025 0.0508 0.0631 0.0441 Untitled_4::C23 0.0008 0.0011 0.0072 0.0149 0.0189 0.1262 Untitled_4::H16 0.0006 0.0031 0.0031 0.0104 0.0540 0.0545 Untitled_4::C24 0.0040 0.0001 0.0033 0.0700 0.0013 0.0582 Untitled_4::C25 -0.0018 0.0011 0.0028 -0.0316 0.0198 0.0487 Untitled_4::H17 -0.0054 -0.0013 0.0025 -0.0949 -0.0230 0.0431 Untitled_4::C26 -0.0031 -0.0019 0.0042 -0.0536 -0.0327 0.0730 Untitled_4::C27 0.0030 -0.0057 -0.0016 0.0525 -0.0993 -0.0281 Untitled_4::C28 0.0004 0.0051 -0.0019 0.0066 0.0894 -0.0327 Untitled_4::C29 -0.0052 -0.0019 0.0032 -0.0905 -0.0330 0.0554 Untitled_4::C30 -0.0014 -0.0003 -0.0140 -0.0240 -0.0052 -0.2452 Untitled_4::C31 -0.0003 0.0023 0.0056 -0.0059 0.0408 0.0991 Untitled_4::N2 0.0061 -0.0052 -0.0001 0.1069 -0.0921 -0.0010 Untitled_4::H18 0.0002 0.0074 -0.0003 0.0036 0.1299 -0.0048 Untitled_4::H19 0.0035 0.0080 0.0061 0.0616 0.1405 0.1064 Untitled_4::H20 0.0023 -0.0008 -0.0001 0.0396 -0.0145 -0.0017 Untitled_4::H21 0.0126 0.0093 -0.0006 0.2206 0.1641 -0.0101 Untitled_4::H22 0.0023 0.0027 0.0075 0.0407 0.0480 0.1313 Untitled_4::H23 -0.0030 -0.0043 0.0001 -0.0521 -0.0755 0.0011 Untitled_4::O5 -0.0018 -0.0062 0.0049 -0.0324 -0.1097 0.0867 Untitled_4::O6 -0.0011 0.0059 0.0073 -0.0201 0.1036 0.1283 Untitled_4::C32 -0.0010 -0.0050 0.0041 -0.0175 -0.0875 0.0724 Untitled_4::H24 -0.0007 0.0001 0.0029 -0.0117 0.0016 0.0507 Untitled_4::C33 -0.0013 0.0004 -0.0015 -0.0235 0.0071 -0.0260 Untitled_4::H25 -0.0019 -0.0058 -0.0017 -0.0326 -0.1011 -0.0297 Untitled_4::C34 -0.0059 0.0038 -0.0059 -0.1044 0.0675 -0.1035 Untitled_4::C35 0.0016 -0.0012 0.0027 0.0276 -0.0218 0.0480 Untitled_4::H26 -0.0020 0.0029 0.0045 -0.0348 0.0518 0.0797 Untitled_4::C36 -0.0053 0.0058 0.0051 -0.0937 0.1025 0.0890 Untitled_4::H27 -0.0007 0.0019 -0.0015 -0.0127 0.0333 -0.0261 Untitled_4::C37 -0.0099 0.0006 -0.0014 -0.1735 0.0099 -0.0243 Untitled_4::O7 0.0053 -0.0018 0.0082 0.0928 -0.0316 0.1436 Untitled_4::C38 0.0038 -0.0005 0.0025 0.0660 -0.0087 0.0430 Untitled_4::H28 0.0045 -0.0065 0.0070 0.0789 -0.1147 0.1238 Untitled_4::C39 0.0055 -0.0004 0.0042 0.0961 -0.0071 0.0733 Untitled_4::H29 -0.0011 -0.0013 0.0013 -0.0199 -0.0235 0.0223 Untitled_4::C40 0.0036 -0.0037 0.0080 0.0635 -0.0644 0.1397 Untitled_4::C41 -0.0003 -0.0044 -0.0037 -0.0061 -0.0767 -0.0645 Untitled_4::H30 -0.0013 0.0022 0.0048 -0.0225 0.0387 0.0844 Untitled_4::C42 -0.0004 -0.0041 -0.0038 -0.0078 -0.0715 -0.0662 Untitled_4::H31 -0.0024 -0.0069 -0.0029 -0.0426 -0.1209 -0.0504 Untitled_4::C43 -0.0034 -0.0082 0.0052 -0.0602 -0.1449 0.0919 Untitled_5::C1 0.0073 0.0033 -0.0023 0.1280 0.0582 -0.0405 Untitled_5::H1 0.0001 -0.0014 0.0063 0.0012 -0.0242 0.1099 Untitled_5::C2 0.0064 -0.0011 0.0017 0.1132 -0.0187 0.0295 Untitled_5::C3 0.0092 -0.0104 0.0111 0.1621 -0.1827 0.1958 Untitled_5::C4 0.0017 -0.0017 -0.0013 0.0304 -0.0307 -0.0225 Untitled_5::H3 -0.0005 0.0068 -0.0003 -0.0095 0.1200 -0.0050 Untitled_5::C5 -0.0052 -0.0017 -0.0014 -0.0918 -0.0291 -0.0244 Untitled_5::C6 -0.0001 -0.0017 -0.0050 -0.0010 -0.0296 -0.0872 Untitled_5::H5 0.0104 -0.0005 0.0083 0.1826 -0.0082 0.1466 Untitled_5::C7 0.0014 0.0047 -0.0190 0.0239 0.0832 -0.3336 Untitled_5::C8 0.0033 -0.0049 -0.0073 0.0575 -0.0863 -0.1278 Untitled_5::N1 0.0074 -0.0035 0.0038 0.1297 -0.0611 0.0675 Untitled_5::O1 0.0007 0.0083 -0.0076 0.0115 0.1450 -0.1337 Untitled_5::O2 0.0064 -0.0197 0.0119 0.1119 -0.3466 0.2095 Untitled_5::O3 0.0141 0.0083 0.0129 0.2480 0.1458 0.2270 Untitled_5::C9 0.0020 0.0048 0.0033 0.0355 0.0845 0.0571 Untitled_5::H6 0.0067 -0.0022 -0.0076 0.1168 -0.0388 -0.1330 Untitled_5::C10 0.0070 0.0016 -0.0004 0.1221 0.0289 -0.0066 Untitled_5::H7 0.0071 0.0013 -0.0010 0.1249 0.0231 -0.0168 Untitled_5::C11 0.0062 -0.0063 -0.0036 0.1084 -0.1100 -0.0632 Untitled_5::C12 0.0027 0.0041 -0.0010 0.0480 0.0718 -0.0175 Untitled_5::H9 -0.0021 0.0027 0.0059 -0.0361 0.0476 0.1030 Untitled_5::C13 -0.0027 -0.0043 -0.0029 -0.0474 -0.0753 -0.0517 Untitled_5::H10 0.0008 0.0018 0.0041 0.0141 0.0323 0.0723 Untitled_5::C14 0.0036 0.0019 0.0011 0.0634 0.0342 0.0195 Untitled_5::C15 -0.0009 0.0034 0.0004 -0.0155 0.0596 0.0075 Untitled_5::C16 0.0025 -0.0048 0.0019 0.0447 -0.0848 0.0334 Untitled_5::H11 0.0056 -0.0024 0.0097 0.0989 -0.0428 0.1695 Untitled_5::C17 -0.0011 0.0045 0.0005 -0.0196 0.0792 0.0084 Untitled_5::H12 0.0017 -0.0122 0.0011 0.0291 -0.2139 0.0201 Untitled_5::C18 0.0031 0.0020 -0.0129 0.0537 0.0357 -0.2268 Untitled_5::C19 -0.0029 0.0004 0.0073 -0.0516 0.0065 0.1279 Untitled_5::H13 -0.0033 0.0021 0.0031 -0.0583 0.0361 0.0549 Untitled_5::C20 0.0093 -0.0036 0.0028 0.1627 -0.0631 0.0498 Untitled_5::H14 0.0042 -0.0009 0.0038 0.0735 -0.0157 0.0668 Untitled_5::C21 0.0069 -0.0071 -0.0050 0.1212 -0.1254 -0.0883 Untitled_5::O4 -0.0073 0.0019 -0.0065 -0.1274 0.0337 -0.1149 Untitled_5::C22 0.0056 0.0171 -0.0088 0.0978 0.3003 -0.1546 Untitled_5::H15 0.0035 0.0036 -0.0003 0.0606 0.0638 -0.0046 Untitled_5::C23 -0.0034 -0.0101 0.0014 -0.0601 -0.1771 0.0237 Untitled_5::H16 -0.0012 0.0008 -0.0003 -0.0211 0.0142 -0.0049 Untitled_5::C24 0.0050 -0.0016 0.0076 0.0879 -0.0273 0.1341 Untitled_5::C25 -0.0029 -0.0044 0.0047 -0.0508 -0.0779 0.0818 Untitled_5::H17 0.0021 0.0085 -0.0032 0.0372 0.1499 -0.0554 Untitled_5::C26 0.0038 0.0041 -0.0055 0.0664 0.0718 -0.0958 Untitled_5::C27 -0.0008 -0.0046 -0.0016 -0.0144 -0.0813 -0.0276 Untitled_5::C28 0.0037 0.0014 -0.0003 0.0644 0.0253 -0.0053 Untitled_5::C29 0.0011 -0.0047 -0.0041 0.0192 -0.0829 -0.0720 Untitled_5::C30 -0.0022 -0.0128 -0.0055 -0.0385 -0.2255 -0.0958 Untitled_5::C31 -0.0053 -0.0003 0.0016 -0.0933 -0.0058 0.0285 Untitled_5::N2 0.0049 -0.0016 -0.0004 0.0862 -0.0289 -0.0069 Untitled_5::H18 -0.0056 -0.0013 -0.0036 -0.0983 -0.0236 -0.0632 Untitled_5::H19 -0.0007 0.0023 0.0027 -0.0114 0.0410 0.0469 Untitled_5::H20 0.0029 0.0031 -0.0026 0.0509 0.0547 -0.0457 Untitled_5::H21 0.0004 -0.0007 0.0021 0.0064 -0.0119 0.0375 Untitled_5::H22 -0.0036 0.0037 0.0048 -0.0624 0.0641 0.0846 Untitled_5::H23 0.0022 0.0005 0.0043 0.0391 0.0084 0.0760 Untitled_5::O5 0.0022 -0.0034 -0.0018 0.0393 -0.0600 -0.0309 Untitled_5::O6 0.0062 0.0101 0.0047 0.1093 0.1767 0.0826 Untitled_5::C32 -0.0009 0.0022 0.0016 -0.0156 0.0385 0.0275 Untitled_5::H24 -0.0048 0.0042 -0.0036 -0.0847 0.0746 -0.0630 Untitled_5::C33 -0.0016 -0.0008 0.0057 -0.0277 -0.0137 0.1008 Untitled_5::H25 -0.0038 -0.0004 -0.0011 -0.0660 -0.0068 -0.0199 Untitled_5::C34 -0.0011 0.0009 0.0002 -0.0202 0.0167 0.0041 Untitled_5::C35 0.0069 0.0031 0.0037 0.1218 0.0544 0.0642 Untitled_5::H26 0.0010 -0.0006 -0.0001 0.0183 -0.0102 -0.0026 Untitled_5::C36 0.0025 -0.0025 0.0053 0.0444 -0.0444 0.0938 Untitled_5::H27 -0.0013 -0.0018 0.0046 -0.0228 -0.0325 0.0800 Untitled_5::C37 0.0059 -0.0030 0.0080 0.1038 -0.0529 0.1412 Untitled_5::O7 -0.0020 0.0006 -0.0035 -0.0353 0.0113 -0.0609 Untitled_5::C38 -0.0071 -0.0060 0.0030 -0.1244 -0.1058 0.0529 Untitled_5::H28 0.0017 0.0014 -0.0096 0.0295 0.0246 -0.1680 Untitled_5::C39 -0.0005 -0.0064 -0.0026 -0.0087 -0.1121 -0.0449 Untitled_5::H29 -0.0003 -0.0087 0.0025 -0.0055 -0.1530 0.0437 Untitled_5::C40 -0.0033 0.0048 -0.0024 -0.0573 0.0836 -0.0414 Untitled_5::C41 0.0017 -0.0079 -0.0024 0.0297 -0.1381 -0.0414 Untitled_5::H30 0.0046 -0.0047 0.0055 0.0805 -0.0834 0.0972 Untitled_5::C42 -0.0024 0.0001 0.0006 -0.0413 0.0015 0.0110 Untitled_5::H31 0.0026 0.0005 0.0035 0.0454 0.0087 0.0620 Untitled_5::C43 0.0049 0.0061 0.0009 0.0869 0.1077 0.0149 Untitled_6::C1 -0.0041 -0.0022 0.0097 -0.0717 -0.0381 0.1702 Untitled_6::H1 0.0035 0.0022 -0.0032 0.0619 0.0392 -0.0565 Untitled_6::C2 0.0165 0.0091 0.0045 0.2902 0.1601 0.0799 Untitled_6::C3 -0.0035 -0.0038 -0.0081 -0.0619 -0.0660 -0.1427 Untitled_6::C4 0.0017 -0.0096 -0.0047 0.0306 -0.1686 -0.0819 Untitled_6::H3 0.0061 0.0064 0.0008 0.1071 0.1125 0.0136 Untitled_6::C5 0.0014 -0.0035 -0.0028 0.0244 -0.0619 -0.0494 Untitled_6::C6 0.0013 0.0000 0.0061 0.0227 0.0003 0.1080 Untitled_6::H5 0.0032 0.0050 0.0050 0.0559 0.0881 0.0877 Untitled_6::C7 0.0017 0.0013 0.0130 0.0295 0.0232 0.2283 Untitled_6::C8 0.0028 -0.0091 -0.0210 0.0484 -0.1597 -0.3686 Untitled_6::N1 -0.0100 0.0079 -0.0026 -0.1758 0.1380 -0.0450 Untitled_6::O1 0.0056 -0.0083 -0.0112 0.0985 -0.1451 -0.1973 Untitled_6::O2 -0.0015 0.0085 0.0173 -0.0269 0.1495 0.3031 Untitled_6::O3 0.0003 0.0046 0.0012 0.0046 0.0801 0.0213 Untitled_6::C9 -0.0001 -0.0044 -0.0001 -0.0026 -0.0770 -0.0019 Untitled_6::H6 0.0022 -0.0028 -0.0016 0.0394 -0.0491 -0.0273 Untitled_6::C10 0.0018 -0.0005 0.0020 0.0318 -0.0095 0.0354 Untitled_6::H7 0.0012 -0.0034 -0.0003 0.0215 -0.0598 -0.0057 Untitled_6::C11 0.0049 0.0003 -0.0010 0.0862 0.0054 -0.0170 Untitled_6::C12 -0.0002 -0.0005 0.0018 -0.0033 -0.0081 0.0313 Untitled_6::H9 0.0003 0.0017 0.0008 0.0050 0.0291 0.0143 Untitled_6::C13 0.0029 0.0005 0.0001 0.0502 0.0081 0.0010 Untitled_6::H10 0.0002 -0.0030 -0.0010 0.0036 -0.0526 -0.0175 Untitled_6::C14 0.0017 -0.0018 -0.0022 0.0292 -0.0321 -0.0387 Untitled_6::C15 -0.0030 -0.0044 0.0074 -0.0527 -0.0770 0.1292 Untitled_6::C16 -0.0005 -0.0015 0.0002 -0.0091 -0.0260 0.0027 Untitled_6::H11 -0.0015 0.0057 -0.0018 -0.0257 0.0994 -0.0324 Untitled_6::C17 0.0002 -0.0005 -0.0039 0.0037 -0.0096 -0.0694 Untitled_6::H12 0.0056 0.0015 -0.0028 0.0989 0.0255 -0.0488 Untitled_6::C18 0.0006 0.0027 -0.0046 0.0107 0.0469 -0.0808 Untitled_6::C19 -0.0013 -0.0029 -0.0035 -0.0236 -0.0509 -0.0611 Untitled_6::H13 0.0024 -0.0045 -0.0026 0.0418 -0.0794 -0.0459 Untitled_6::C20 -0.0014 0.0004 -0.0010 -0.0251 0.0062 -0.0180 Untitled_6::H14 0.0071 0.0009 -0.0013 0.1247 0.0163 -0.0235 Untitled_6::C21 -0.0008 -0.0016 -0.0028 -0.0137 -0.0282 -0.0494 Untitled_6::O4 0.0002 0.0033 -0.0015 0.0040 0.0586 -0.0262 Untitled_6::C22 0.0068 -0.0021 0.0010 0.1200 -0.0362 0.0182 Untitled_6::H15 0.0019 0.0037 -0.0021 0.0331 0.0648 -0.0369 Untitled_6::C23 0.0043 0.0001 -0.0015 0.0757 0.0011 -0.0257 Untitled_6::H16 0.0014 0.0010 -0.0009 0.0252 0.0183 -0.0150 Untitled_6::C24 0.0004 -0.0024 0.0060 0.0063 -0.0427 0.1055 Untitled_6::C25 -0.0042 0.0018 0.0069 -0.0732 0.0311 0.1212 Untitled_6::H17 0.0046 -0.0041 -0.0003 0.0812 -0.0724 -0.0057 Untitled_6::C26 -0.0056 0.0077 0.0014 -0.0987 0.1354 0.0247 Untitled_6::C27 -0.0005 0.0056 -0.0032 -0.0084 0.0979 -0.0562 Untitled_6::C28 0.0001 0.0015 0.0001 0.0016 0.0266 0.0024 Untitled_6::C29 -0.0043 -0.0019 -0.0006 -0.0762 -0.0330 -0.0101 Untitled_6::C30 -0.0041 0.0101 0.0086 -0.0719 0.1774 0.1507 Untitled_6::C31 -0.0022 0.0086 -0.0037 -0.0381 0.1504 -0.0641 Untitled_6::N2 -0.0029 0.0029 0.0004 -0.0502 0.0508 0.0072 Untitled_6::H18 -0.0002 0.0057 -0.0008 -0.0034 0.1006 -0.0138 Untitled_6::H19 -0.0080 0.0029 -0.0019 -0.1406 0.0506 -0.0328 Untitled_6::H20 -0.0022 0.0013 -0.0031 -0.0383 0.0225 -0.0541 Untitled_6::H21 -0.0020 -0.0021 -0.0016 -0.0354 -0.0370 -0.0281 Untitled_6::H22 -0.0006 -0.0021 0.0027 -0.0113 -0.0366 0.0470 Untitled_6::H23 -0.0040 -0.0031 -0.0043 -0.0696 -0.0550 -0.0756 Untitled_6::O5 0.0041 -0.0033 0.0053 0.0719 -0.0572 0.0938 Untitled_6::O6 0.0108 -0.0042 -0.0102 0.1900 -0.0730 -0.1790 Untitled_6::C32 -0.0006 -0.0052 0.0020 -0.0106 -0.0912 0.0356 Untitled_6::H24 -0.0014 0.0024 0.0076 -0.0252 0.0418 0.1341 Untitled_6::C33 0.0014 -0.0057 -0.0006 0.0246 -0.0997 -0.0105 Untitled_6::H25 -0.0066 -0.0031 0.0036 -0.1165 -0.0546 0.0637 Untitled_6::C34 -0.0040 -0.0095 -0.0048 -0.0697 -0.1664 -0.0847 Untitled_6::C35 -0.0029 0.0013 0.0164 -0.0516 0.0231 0.2881 Untitled_6::H26 -0.0047 0.0049 0.0051 -0.0821 0.0854 0.0889 Untitled_6::C36 0.0026 0.0018 0.0081 0.0461 0.0319 0.1415 Untitled_6::H27 -0.0036 -0.0049 0.0047 -0.0627 -0.0869 0.0825 Untitled_6::C37 -0.0044 0.0021 0.0065 -0.0770 0.0368 0.1142 Untitled_6::O7 -0.0024 0.0040 -0.0082 -0.0420 0.0703 -0.1443 Untitled_6::C38 0.0016 -0.0077 -0.0205 0.0288 -0.1358 -0.3607 Untitled_6::H28 0.0003 0.0084 -0.0008 0.0045 0.1481 -0.0132 Untitled_6::C39 0.0070 -0.0185 0.0097 0.1223 -0.3243 0.1700 Untitled_6::H29 0.0027 -0.0067 0.0050 0.0482 -0.1179 0.0884 Untitled_6::C40 -0.0119 0.0017 -0.0224 -0.2084 0.0304 -0.3931 Untitled_6::C41 0.0095 0.0087 -0.0223 0.1673 0.1520 -0.3909 Untitled_6::H30 0.0058 -0.0052 0.0117 0.1019 -0.0922 0.2049 Untitled_6::C42 0.0040 0.0167 -0.0213 0.0702 0.2925 -0.3744 Untitled_6::H31 0.0113 -0.0098 0.0102 0.1993 -0.1713 0.1791 Untitled_6::C43 0.0105 -0.0146 0.0074 0.1837 -0.2556 0.1294 H_head 0.0052 0.0051 0.0041 0.0921 0.0896 0.0728 H_tail -0.0115 0.0037 -0.0080 -0.2022 0.0654 -0.1405 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- Untitled_1::C1 0.700 1.525 0.039 2.265 Untitled_1::H1 0.165 0.002 0.000 0.168 Untitled_1::C2 0.703 1.545 0.040 2.288 Untitled_1::C3 0.701 1.507 0.034 2.242 Untitled_1::C4 0.695 1.499 0.032 2.225 Untitled_1::H3 0.163 0.002 0.000 0.165 Untitled_1::C5 0.689 1.451 0.056 2.196 Untitled_1::C6 0.698 1.505 0.032 2.235 Untitled_1::H5 0.165 0.002 0.000 0.167 Untitled_1::C7 0.699 1.450 0.092 2.240 Untitled_1::C8 0.697 1.432 0.088 2.217 Untitled_1::N1 0.962 2.218 0.030 3.211 Untitled_1::O1 1.276 2.892 0.024 4.192 Untitled_1::O2 1.282 2.867 0.024 4.173 Untitled_1::O3 1.248 2.925 0.023 4.196 Untitled_1::C9 0.691 1.459 0.056 2.205 Untitled_1::H6 0.166 0.002 0.000 0.168 Untitled_1::C10 0.693 1.507 0.032 2.232 Untitled_1::H7 0.164 0.002 0.000 0.166 Untitled_1::C11 0.694 1.488 0.033 2.215 Untitled_1::C12 0.695 1.518 0.033 2.246 Untitled_1::H9 0.165 0.002 0.000 0.167 Untitled_1::C13 0.698 1.499 0.034 2.232 Untitled_1::H10 0.166 0.002 0.000 0.169 Untitled_1::C14 0.691 1.482 0.036 2.209 Untitled_1::C15 0.658 1.451 0.038 2.146 Untitled_1::C16 0.695 1.476 0.037 2.208 Untitled_1::H11 0.165 0.002 0.000 0.167 Untitled_1::C17 0.698 1.502 0.034 2.234 Untitled_1::H12 0.167 0.002 0.000 0.169 Untitled_1::C18 0.700 1.508 0.033 2.240 Untitled_1::C19 0.696 1.496 0.033 2.226 Untitled_1::H13 0.165 0.002 0.000 0.168 Untitled_1::C20 0.695 1.500 0.033 2.228 Untitled_1::H14 0.167 0.002 0.000 0.170 Untitled_1::C21 0.684 1.452 0.054 2.190 Untitled_1::O4 1.240 2.938 0.021 4.200 Untitled_1::C22 0.693 1.447 0.059 2.198 Untitled_1::H15 0.167 0.002 0.000 0.169 Untitled_1::C23 0.697 1.532 0.033 2.262 Untitled_1::H16 0.166 0.002 0.000 0.168 Untitled_1::C24 0.698 1.491 0.035 2.224 Untitled_1::C25 0.675 1.476 0.034 2.185 Untitled_1::H17 0.172 0.003 0.000 0.175 Untitled_1::C26 0.687 1.518 0.038 2.243 Untitled_1::C27 0.697 1.519 0.038 2.254 Untitled_1::C28 0.674 1.501 0.025 2.201 Untitled_1::C29 0.677 1.503 0.026 2.207 Untitled_1::C30 0.674 1.428 0.063 2.165 Untitled_1::C31 0.692 1.432 0.086 2.210 Untitled_1::N2 0.960 2.213 0.031 3.203 Untitled_1::H18 0.164 0.002 0.000 0.167 Untitled_1::H19 0.166 0.002 0.000 0.168 Untitled_1::H20 0.165 0.002 0.000 0.168 Untitled_1::H21 0.167 0.002 0.000 0.169 Untitled_1::H22 0.165 0.002 0.000 0.168 Untitled_1::H23 0.165 0.002 0.000 0.167 Untitled_1::O5 1.273 2.877 0.022 4.173 Untitled_1::O6 1.247 2.907 0.021 4.176 Untitled_1::C32 0.682 1.463 0.045 2.190 Untitled_1::H24 0.164 0.002 0.000 0.166 Untitled_1::C33 0.693 1.494 0.031 2.218 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1.276 2.885 0.024 4.185 Untitled_6::O3 1.249 2.917 0.022 4.188 Untitled_6::C9 0.690 1.450 0.055 2.194 Untitled_6::H6 0.166 0.002 0.000 0.168 Untitled_6::C10 0.693 1.502 0.032 2.226 Untitled_6::H7 0.164 0.002 0.000 0.166 Untitled_6::C11 0.693 1.485 0.033 2.211 Untitled_6::C12 0.697 1.522 0.033 2.253 Untitled_6::H9 0.165 0.002 0.000 0.168 Untitled_6::C13 0.703 1.517 0.035 2.256 Untitled_6::H10 0.168 0.002 0.000 0.171 Untitled_6::C14 0.694 1.486 0.037 2.217 Untitled_6::C15 0.661 1.473 0.040 2.174 Untitled_6::C16 0.697 1.486 0.038 2.220 Untitled_6::H11 0.163 0.002 0.000 0.166 Untitled_6::C17 0.701 1.508 0.034 2.243 Untitled_6::H12 0.167 0.002 0.000 0.170 Untitled_6::C18 0.699 1.508 0.033 2.240 Untitled_6::C19 0.697 1.498 0.033 2.228 Untitled_6::H13 0.165 0.002 0.000 0.167 Untitled_6::C20 0.696 1.507 0.033 2.235 Untitled_6::H14 0.165 0.002 0.000 0.168 Untitled_6::C21 0.688 1.458 0.054 2.200 Untitled_6::O4 1.248 2.918 0.022 4.188 Untitled_6::C22 0.689 1.439 0.056 2.184 Untitled_6::H15 0.164 0.002 0.000 0.166 Untitled_6::C23 0.693 1.503 0.031 2.227 Untitled_6::H16 0.165 0.002 0.000 0.167 Untitled_6::C24 0.697 1.491 0.034 2.222 Untitled_6::C25 0.695 1.504 0.032 2.231 Untitled_6::H17 0.162 0.002 0.000 0.165 Untitled_6::C26 0.701 1.517 0.039 2.257 Untitled_6::C27 0.698 1.531 0.039 2.267 Untitled_6::C28 0.677 1.510 0.026 2.212 Untitled_6::C29 0.685 1.525 0.029 2.238 Untitled_6::C30 0.697 1.441 0.091 2.229 Untitled_6::C31 0.697 1.437 0.089 2.222 Untitled_6::N2 0.964 2.220 0.030 3.214 Untitled_6::H18 0.165 0.002 0.000 0.167 Untitled_6::H19 0.164 0.002 0.000 0.167 Untitled_6::H20 0.167 0.002 0.000 0.169 Untitled_6::H21 0.169 0.002 0.000 0.172 Untitled_6::H22 0.168 0.002 0.000 0.170 Untitled_6::H23 0.166 0.002 0.000 0.169 Untitled_6::O5 1.275 2.878 0.023 4.177 Untitled_6::O6 1.278 2.881 0.024 4.183 Untitled_6::C32 0.682 1.480 0.046 2.208 Untitled_6::H24 0.166 0.002 0.000 0.169 Untitled_6::C33 0.698 1.510 0.033 2.240 Untitled_6::H25 0.163 0.002 0.000 0.166 Untitled_6::C34 0.698 1.515 0.033 2.247 Untitled_6::C35 0.695 1.498 0.032 2.226 Untitled_6::H26 0.165 0.002 0.000 0.167 Untitled_6::C36 0.697 1.511 0.033 2.241 Untitled_6::H27 0.163 0.002 0.000 0.165 Untitled_6::C37 0.690 1.468 0.058 2.215 Untitled_6::O7 1.258 2.895 0.020 4.173 Untitled_6::C38 0.666 1.383 0.047 2.097 Untitled_6::H28 0.163 0.002 0.000 0.166 Untitled_6::C39 0.705 1.490 0.034 2.228 Untitled_6::H29 0.168 0.002 0.000 0.171 Untitled_6::C40 0.695 1.497 0.032 2.225 Untitled_6::C41 0.680 1.537 0.039 2.256 Untitled_6::H30 0.161 0.002 0.000 0.163 Untitled_6::C42 0.682 1.492 0.055 2.229 Untitled_6::H31 0.165 0.003 0.000 0.167 Untitled_6::C43 0.660 1.440 0.064 2.164 H_head 0.165 0.002 0.000 0.167 H_tail 0.159 0.004 0.000 0.163 Analysis of the electronic structure: The system is a semiconductor with a direct gap of 0.186 eV. The valence band (#757) maximum is located near (0.00 0.00 0.00), at -0.090 eV with respect to the Fermi level. The conduction band (#758) minimum is located near (0.00 0.00 0.00), at 0.096 eV with respect to the Fermi level. The center of the gap is located at 0.002578 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 0.179 x 0.179 x 0.179 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 1023:Stage_1/CHGCAR There are 8 symmetry-unique k-points Density: 1.260 Mg/m^3 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- Untitled_1::C1 0.700 1.525 0.039 2.265 Untitled_1::H1 0.165 0.002 0.000 0.168 Untitled_1::C2 0.703 1.545 0.040 2.288 Untitled_1::C3 0.701 1.507 0.034 2.242 Untitled_1::C4 0.695 1.499 0.032 2.225 Untitled_1::H3 0.163 0.002 0.000 0.165 Untitled_1::C5 0.689 1.451 0.056 2.196 Untitled_1::C6 0.698 1.505 0.032 2.235 Untitled_1::H5 0.165 0.002 0.000 0.167 Untitled_1::C7 0.699 1.450 0.092 2.240 Untitled_1::C8 0.697 1.432 0.088 2.217 Untitled_1::N1 0.962 2.218 0.030 3.211 Untitled_1::O1 1.276 2.892 0.024 4.192 Untitled_1::O2 1.282 2.867 0.024 4.173 Untitled_1::O3 1.248 2.925 0.023 4.196 Untitled_1::C9 0.691 1.459 0.056 2.205 Untitled_1::H6 0.166 0.002 0.000 0.168 Untitled_1::C10 0.693 1.507 0.032 2.232 Untitled_1::H7 0.164 0.002 0.000 0.166 Untitled_1::C11 0.694 1.488 0.033 2.215 Untitled_1::C12 0.695 1.518 0.033 2.246 Untitled_1::H9 0.165 0.002 0.000 0.167 Untitled_1::C13 0.698 1.499 0.034 2.232 Untitled_1::H10 0.166 0.002 0.000 0.169 Untitled_1::C14 0.691 1.482 0.036 2.209 Untitled_1::C15 0.658 1.451 0.038 2.146 Untitled_1::C16 0.695 1.476 0.037 2.208 Untitled_1::H11 0.165 0.002 0.000 0.167 Untitled_1::C17 0.698 1.502 0.034 2.234 Untitled_1::H12 0.167 0.002 0.000 0.169 Untitled_1::C18 0.700 1.508 0.033 2.240 Untitled_1::C19 0.696 1.496 0.033 2.226 Untitled_1::H13 0.165 0.002 0.000 0.168 Untitled_1::C20 0.695 1.500 0.033 2.228 Untitled_1::H14 0.167 0.002 0.000 0.170 Untitled_1::C21 0.684 1.452 0.054 2.190 Untitled_1::O4 1.240 2.938 0.021 4.199 Untitled_1::C22 0.693 1.446 0.059 2.197 Untitled_1::H15 0.166 0.002 0.000 0.169 Untitled_1::C23 0.697 1.532 0.033 2.262 Untitled_1::H16 0.166 0.002 0.000 0.168 Untitled_1::C24 0.698 1.490 0.035 2.223 Untitled_1::C25 0.675 1.479 0.034 2.188 Untitled_1::H17 0.172 0.003 0.000 0.175 Untitled_1::C26 0.687 1.516 0.038 2.241 Untitled_1::C27 0.697 1.517 0.038 2.253 Untitled_1::C28 0.674 1.501 0.025 2.201 Untitled_1::C29 0.677 1.503 0.026 2.207 Untitled_1::C30 0.674 1.427 0.063 2.163 Untitled_1::C31 0.692 1.431 0.086 2.210 Untitled_1::N2 0.960 2.212 0.031 3.202 Untitled_1::H18 0.164 0.002 0.000 0.167 Untitled_1::H19 0.166 0.002 0.000 0.168 Untitled_1::H20 0.165 0.002 0.000 0.168 Untitled_1::H21 0.167 0.002 0.000 0.169 Untitled_1::H22 0.165 0.002 0.000 0.168 Untitled_1::H23 0.165 0.002 0.000 0.167 Untitled_1::O5 1.273 2.876 0.022 4.171 Untitled_1::O6 1.247 2.907 0.021 4.175 Untitled_1::C32 0.682 1.463 0.045 2.190 Untitled_1::H24 0.164 0.002 0.000 0.166 Untitled_1::C33 0.693 1.494 0.031 2.218 Untitled_1::H25 0.162 0.002 0.000 0.164 Untitled_1::C34 0.696 1.495 0.032 2.223 Untitled_1::C35 0.692 1.496 0.032 2.220 Untitled_1::H26 0.165 0.002 0.000 0.167 Untitled_1::C36 0.697 1.504 0.033 2.234 Untitled_1::H27 0.165 0.002 0.000 0.168 Untitled_1::C37 0.685 1.457 0.054 2.196 Untitled_1::O7 1.245 2.915 0.021 4.180 Untitled_1::C38 0.690 1.452 0.055 2.196 Untitled_1::H28 0.167 0.002 0.000 0.169 Untitled_1::C39 0.699 1.522 0.032 2.253 Untitled_1::H29 0.165 0.003 0.000 0.167 Untitled_1::C40 0.697 1.496 0.034 2.226 Untitled_1::C41 0.697 1.515 0.032 2.244 Untitled_1::H30 0.168 0.002 0.000 0.170 Untitled_1::C42 0.698 1.493 0.034 2.225 Untitled_1::H31 0.167 0.002 0.000 0.169 Untitled_1::C43 0.694 1.500 0.033 2.227 Untitled_2::C1 0.706 1.537 0.041 2.284 Untitled_2::H1 0.164 0.002 0.000 0.167 Untitled_2::C2 0.696 1.533 0.039 2.268 Untitled_2::C3 0.695 1.485 0.033 2.213 Untitled_2::C4 0.697 1.531 0.033 2.262 Untitled_2::H3 0.166 0.003 0.000 0.169 Untitled_2::C5 0.686 1.440 0.056 2.181 Untitled_2::C6 0.691 1.486 0.030 2.207 Untitled_2::H5 0.164 0.002 0.000 0.166 Untitled_2::C7 0.696 1.422 0.088 2.207 Untitled_2::C8 0.698 1.448 0.090 2.236 Untitled_2::N1 0.963 2.225 0.031 3.219 Untitled_2::O1 1.276 2.879 0.023 4.178 Untitled_2::O2 1.276 2.882 0.023 4.181 Untitled_2::O3 1.245 2.918 0.021 4.185 Untitled_2::C9 0.683 1.445 0.053 2.181 Untitled_2::H6 0.165 0.002 0.000 0.168 Untitled_2::C10 0.695 1.502 0.032 2.229 Untitled_2::H7 0.167 0.002 0.000 0.169 Untitled_2::C11 0.695 1.489 0.033 2.217 Untitled_2::C12 0.698 1.511 0.033 2.242 Untitled_2::H9 0.166 0.002 0.000 0.168 Untitled_2::C13 0.698 1.501 0.034 2.233 Untitled_2::H10 0.167 0.002 0.000 0.169 Untitled_2::C14 0.692 1.465 0.036 2.193 Untitled_2::C15 0.655 1.432 0.036 2.123 Untitled_2::C16 0.688 1.461 0.035 2.184 Untitled_2::H11 0.163 0.002 0.000 0.166 Untitled_2::C17 0.697 1.486 0.033 2.216 Untitled_2::H12 0.167 0.002 0.000 0.169 Untitled_2::C18 0.697 1.498 0.032 2.227 Untitled_2::C19 0.694 1.485 0.032 2.211 Untitled_2::H13 0.166 0.002 0.000 0.168 Untitled_2::C20 0.695 1.495 0.032 2.222 Untitled_2::H14 0.164 0.002 0.000 0.166 Untitled_2::C21 0.685 1.449 0.054 2.188 Untitled_2::O4 1.244 2.909 0.020 4.174 Untitled_2::C22 0.688 1.438 0.054 2.179 Untitled_2::H15 0.164 0.002 0.000 0.166 Untitled_2::C23 0.698 1.514 0.032 2.244 Untitled_2::H16 0.168 0.003 0.000 0.171 Untitled_2::C24 0.696 1.492 0.034 2.222 Untitled_2::C25 0.699 1.507 0.032 2.238 Untitled_2::H17 0.163 0.002 0.000 0.166 Untitled_2::C26 0.699 1.519 0.039 2.257 Untitled_2::C27 0.698 1.531 0.039 2.268 Untitled_2::C28 0.677 1.513 0.026 2.217 Untitled_2::C29 0.681 1.515 0.027 2.223 Untitled_2::C30 0.696 1.434 0.088 2.218 Untitled_2::C31 0.696 1.435 0.089 2.220 Untitled_2::N2 0.962 2.221 0.031 3.214 Untitled_2::H18 0.166 0.002 0.000 0.168 Untitled_2::H19 0.166 0.002 0.000 0.168 Untitled_2::H20 0.167 0.002 0.000 0.169 Untitled_2::H21 0.167 0.002 0.000 0.169 Untitled_2::H22 0.170 0.002 0.000 0.172 Untitled_2::H23 0.166 0.002 0.000 0.169 Untitled_2::O5 1.278 2.875 0.023 4.177 Untitled_2::O6 1.275 2.882 0.022 4.180 Untitled_2::C32 0.680 1.481 0.045 2.205 Untitled_2::H24 0.165 0.002 0.000 0.167 Untitled_2::C33 0.697 1.505 0.033 2.234 Untitled_2::H25 0.166 0.003 0.000 0.169 Untitled_2::C34 0.694 1.513 0.033 2.240 Untitled_2::C35 0.696 1.505 0.033 2.234 Untitled_2::H26 0.165 0.002 0.000 0.168 Untitled_2::C36 0.698 1.522 0.033 2.253 Untitled_2::H27 0.167 0.002 0.000 0.170 Untitled_2::C37 0.691 1.458 0.055 2.204 Untitled_2::O7 1.246 2.918 0.022 4.186 Untitled_2::C38 0.692 1.479 0.058 2.229 Untitled_2::H28 0.166 0.003 0.000 0.169 Untitled_2::C39 0.700 1.514 0.034 2.247 Untitled_2::H29 0.166 0.002 0.000 0.168 Untitled_2::C40 0.695 1.510 0.033 2.238 Untitled_2::C41 0.702 1.524 0.034 2.260 Untitled_2::H30 0.168 0.002 0.000 0.171 Untitled_2::C42 0.699 1.512 0.033 2.244 Untitled_2::H31 0.165 0.003 0.000 0.168 Untitled_2::C43 0.682 1.476 0.046 2.204 Untitled_3::C1 0.700 1.521 0.039 2.260 Untitled_3::H1 0.163 0.002 0.000 0.165 Untitled_3::C2 0.703 1.550 0.041 2.294 Untitled_3::C3 0.701 1.509 0.035 2.245 Untitled_3::C4 0.695 1.503 0.032 2.230 Untitled_3::H3 0.162 0.002 0.000 0.164 Untitled_3::C5 0.693 1.447 0.057 2.197 Untitled_3::C6 0.703 1.518 0.034 2.254 Untitled_3::H5 0.167 0.003 0.000 0.169 Untitled_3::C7 0.699 1.454 0.090 2.243 Untitled_3::C8 0.695 1.432 0.087 2.214 Untitled_3::N1 0.965 2.241 0.033 3.238 Untitled_3::O1 1.276 2.884 0.022 4.182 Untitled_3::O2 1.278 2.863 0.022 4.163 Untitled_3::O3 1.256 2.898 0.022 4.176 Untitled_3::C9 0.693 1.463 0.055 2.212 Untitled_3::H6 0.166 0.002 0.000 0.168 Untitled_3::C10 0.698 1.510 0.033 2.241 Untitled_3::H7 0.166 0.002 0.000 0.168 Untitled_3::C11 0.697 1.496 0.033 2.225 Untitled_3::C12 0.704 1.529 0.034 2.267 Untitled_3::H9 0.165 0.003 0.000 0.168 Untitled_3::C13 0.697 1.505 0.034 2.236 Untitled_3::H10 0.167 0.002 0.000 0.169 Untitled_3::C14 0.695 1.472 0.037 2.203 Untitled_3::C15 0.657 1.441 0.037 2.135 Untitled_3::C16 0.692 1.464 0.036 2.193 Untitled_3::H11 0.167 0.002 0.000 0.169 Untitled_3::C17 0.699 1.497 0.033 2.229 Untitled_3::H12 0.165 0.002 0.000 0.168 Untitled_3::C18 0.698 1.503 0.033 2.233 Untitled_3::C19 0.694 1.490 0.032 2.217 Untitled_3::H13 0.167 0.002 0.000 0.169 Untitled_3::C20 0.697 1.502 0.032 2.231 Untitled_3::H14 0.164 0.002 0.000 0.166 Untitled_3::C21 0.684 1.449 0.052 2.186 Untitled_3::O4 1.248 2.904 0.020 4.173 Untitled_3::C22 0.689 1.443 0.055 2.187 Untitled_3::H15 0.162 0.002 0.000 0.164 Untitled_3::C23 0.693 1.489 0.030 2.212 Untitled_3::H16 0.163 0.003 0.000 0.166 Untitled_3::C24 0.698 1.480 0.033 2.211 Untitled_3::C25 0.700 1.525 0.034 2.258 Untitled_3::H17 0.164 0.003 0.000 0.167 Untitled_3::C26 0.697 1.536 0.042 2.275 Untitled_3::C27 0.690 1.516 0.037 2.242 Untitled_3::C28 0.675 1.502 0.026 2.203 Untitled_3::C29 0.674 1.502 0.025 2.201 Untitled_3::C30 0.698 1.479 0.051 2.228 Untitled_3::C31 0.697 1.406 0.084 2.187 Untitled_3::N2 0.967 2.194 0.032 3.193 Untitled_3::H18 0.164 0.002 0.000 0.166 Untitled_3::H19 0.165 0.002 0.000 0.167 Untitled_3::H20 0.167 0.002 0.000 0.170 Untitled_3::H21 0.166 0.002 0.000 0.168 Untitled_3::H22 0.164 0.002 0.000 0.167 Untitled_3::H23 0.165 0.002 0.000 0.167 Untitled_3::O5 1.278 2.864 0.024 4.166 Untitled_3::O6 1.290 2.807 0.021 4.118 Untitled_3::C32 0.683 1.459 0.045 2.186 Untitled_3::H24 0.167 0.003 0.000 0.169 Untitled_3::C33 0.670 1.462 0.036 2.168 Untitled_3::H25 0.164 0.002 0.000 0.167 Untitled_3::C34 0.699 1.511 0.029 2.239 Untitled_3::C35 0.697 1.492 0.033 2.222 Untitled_3::H26 0.167 0.002 0.000 0.169 Untitled_3::C36 0.678 1.446 0.031 2.155 Untitled_3::H27 0.165 0.002 0.000 0.167 Untitled_3::C37 0.698 1.467 0.078 2.243 Untitled_3::O7 1.273 2.892 0.020 4.184 Untitled_3::C38 0.690 1.449 0.052 2.191 Untitled_3::H28 0.165 0.003 0.000 0.168 Untitled_3::C39 0.699 1.512 0.034 2.244 Untitled_3::H29 0.165 0.002 0.000 0.168 Untitled_3::C40 0.697 1.506 0.032 2.236 Untitled_3::C41 0.701 1.517 0.033 2.251 Untitled_3::H30 0.166 0.002 0.000 0.168 Untitled_3::C42 0.696 1.505 0.033 2.233 Untitled_3::H31 0.163 0.002 0.000 0.165 Untitled_3::C43 0.683 1.477 0.046 2.206 Untitled_4::C1 0.705 1.539 0.041 2.286 Untitled_4::H1 0.164 0.002 0.000 0.166 Untitled_4::C2 0.697 1.524 0.038 2.259 Untitled_4::C3 0.696 1.486 0.033 2.216 Untitled_4::C4 0.702 1.525 0.034 2.262 Untitled_4::H3 0.163 0.002 0.000 0.166 Untitled_4::C5 0.694 1.452 0.057 2.204 Untitled_4::C6 0.695 1.493 0.031 2.219 Untitled_4::H5 0.162 0.002 0.000 0.164 Untitled_4::C7 0.697 1.430 0.089 2.216 Untitled_4::C8 0.698 1.456 0.091 2.246 Untitled_4::N1 0.965 2.214 0.030 3.210 Untitled_4::O1 1.278 2.879 0.024 4.181 Untitled_4::O2 1.281 2.874 0.024 4.179 Untitled_4::O3 1.251 2.923 0.023 4.197 Untitled_4::C9 0.694 1.472 0.057 2.222 Untitled_4::H6 0.164 0.002 0.000 0.167 Untitled_4::C10 0.700 1.521 0.034 2.255 Untitled_4::H7 0.164 0.002 0.000 0.167 Untitled_4::C11 0.701 1.505 0.034 2.240 Untitled_4::C12 0.696 1.515 0.033 2.245 Untitled_4::H9 0.165 0.002 0.000 0.167 Untitled_4::C13 0.697 1.501 0.034 2.232 Untitled_4::H10 0.166 0.002 0.000 0.168 Untitled_4::C14 0.697 1.487 0.038 2.222 Untitled_4::C15 0.661 1.477 0.040 2.178 Untitled_4::C16 0.695 1.485 0.037 2.217 Untitled_4::H11 0.165 0.002 0.000 0.168 Untitled_4::C17 0.699 1.499 0.034 2.231 Untitled_4::H12 0.166 0.002 0.000 0.168 Untitled_4::C18 0.702 1.517 0.034 2.252 Untitled_4::C19 0.696 1.496 0.033 2.226 Untitled_4::H13 0.166 0.002 0.000 0.168 Untitled_4::C20 0.697 1.507 0.033 2.237 Untitled_4::H14 0.164 0.002 0.000 0.167 Untitled_4::C21 0.693 1.457 0.055 2.204 Untitled_4::O4 1.252 2.905 0.021 4.179 Untitled_4::C22 0.693 1.440 0.055 2.188 Untitled_4::H15 0.164 0.002 0.000 0.167 Untitled_4::C23 0.701 1.503 0.033 2.237 Untitled_4::H16 0.165 0.002 0.000 0.168 Untitled_4::C24 0.697 1.501 0.034 2.232 Untitled_4::C25 0.697 1.501 0.032 2.230 Untitled_4::H17 0.161 0.002 0.000 0.164 Untitled_4::C26 0.699 1.518 0.039 2.255 Untitled_4::C27 0.701 1.534 0.039 2.274 Untitled_4::C28 0.684 1.526 0.028 2.238 Untitled_4::C29 0.678 1.523 0.026 2.228 Untitled_4::C30 0.697 1.437 0.089 2.224 Untitled_4::C31 0.699 1.446 0.090 2.235 Untitled_4::N2 0.964 2.229 0.032 3.225 Untitled_4::H18 0.165 0.002 0.000 0.168 Untitled_4::H19 0.173 0.003 0.000 0.176 Untitled_4::H20 0.167 0.002 0.000 0.170 Untitled_4::H21 0.170 0.002 0.000 0.173 Untitled_4::H22 0.165 0.002 0.000 0.167 Untitled_4::H23 0.164 0.003 0.000 0.166 Untitled_4::O5 1.274 2.885 0.023 4.182 Untitled_4::O6 1.277 2.880 0.023 4.180 Untitled_4::C32 0.683 1.485 0.046 2.213 Untitled_4::H24 0.166 0.002 0.000 0.169 Untitled_4::C33 0.697 1.509 0.033 2.239 Untitled_4::H25 0.165 0.002 0.000 0.168 Untitled_4::C34 0.696 1.517 0.033 2.246 Untitled_4::C35 0.696 1.508 0.033 2.237 Untitled_4::H26 0.165 0.002 0.000 0.167 Untitled_4::C36 0.699 1.514 0.033 2.245 Untitled_4::H27 0.165 0.002 0.000 0.167 Untitled_4::C37 0.689 1.471 0.059 2.219 Untitled_4::O7 1.244 2.946 0.023 4.214 Untitled_4::C38 0.690 1.468 0.058 2.216 Untitled_4::H28 0.165 0.003 0.000 0.168 Untitled_4::C39 0.700 1.516 0.033 2.249 Untitled_4::H29 0.165 0.002 0.000 0.168 Untitled_4::C40 0.700 1.517 0.034 2.250 Untitled_4::C41 0.697 1.518 0.034 2.248 Untitled_4::H30 0.166 0.002 0.000 0.168 Untitled_4::C42 0.700 1.520 0.034 2.253 Untitled_4::H31 0.166 0.003 0.000 0.169 Untitled_4::C43 0.685 1.500 0.048 2.232 Untitled_5::C1 0.707 1.548 0.042 2.296 Untitled_5::H1 0.163 0.002 0.000 0.165 Untitled_5::C2 0.690 1.516 0.037 2.243 Untitled_5::C3 0.692 1.467 0.032 2.190 Untitled_5::C4 0.704 1.529 0.034 2.267 Untitled_5::H3 0.163 0.002 0.000 0.165 Untitled_5::C5 0.691 1.447 0.057 2.194 Untitled_5::C6 0.692 1.484 0.030 2.206 Untitled_5::H5 0.160 0.002 0.000 0.162 Untitled_5::C7 0.696 1.420 0.088 2.204 Untitled_5::C8 0.702 1.469 0.095 2.267 Untitled_5::N1 0.964 2.232 0.030 3.226 Untitled_5::O1 1.277 2.887 0.024 4.188 Untitled_5::O2 1.276 2.895 0.024 4.194 Untitled_5::O3 1.254 2.903 0.022 4.179 Untitled_5::C9 0.689 1.467 0.053 2.210 Untitled_5::H6 0.165 0.002 0.000 0.167 Untitled_5::C10 0.699 1.514 0.033 2.247 Untitled_5::H7 0.166 0.002 0.000 0.169 Untitled_5::C11 0.696 1.499 0.033 2.228 Untitled_5::C12 0.703 1.524 0.034 2.261 Untitled_5::H9 0.165 0.003 0.000 0.168 Untitled_5::C13 0.697 1.503 0.034 2.234 Untitled_5::H10 0.166 0.002 0.000 0.168 Untitled_5::C14 0.696 1.479 0.037 2.212 Untitled_5::C15 0.657 1.449 0.037 2.144 Untitled_5::C16 0.693 1.469 0.036 2.198 Untitled_5::H11 0.165 0.002 0.000 0.167 Untitled_5::C17 0.693 1.485 0.032 2.211 Untitled_5::H12 0.164 0.002 0.000 0.166 Untitled_5::C18 0.695 1.505 0.032 2.233 Untitled_5::C19 0.696 1.496 0.033 2.224 Untitled_5::H13 0.165 0.002 0.000 0.168 Untitled_5::C20 0.700 1.500 0.033 2.233 Untitled_5::H14 0.164 0.002 0.000 0.166 Untitled_5::C21 0.686 1.456 0.057 2.199 Untitled_5::O4 1.235 2.962 0.021 4.218 Untitled_5::C22 0.689 1.451 0.059 2.199 Untitled_5::H15 0.161 0.002 0.000 0.164 Untitled_5::C23 0.703 1.516 0.033 2.252 Untitled_5::H16 0.169 0.002 0.000 0.171 Untitled_5::C24 0.699 1.495 0.034 2.227 Untitled_5::C25 0.697 1.512 0.033 2.241 Untitled_5::H17 0.164 0.002 0.000 0.167 Untitled_5::C26 0.702 1.527 0.039 2.269 Untitled_5::C27 0.698 1.524 0.038 2.261 Untitled_5::C28 0.674 1.501 0.025 2.200 Untitled_5::C29 0.675 1.497 0.025 2.198 Untitled_5::C30 0.700 1.458 0.093 2.250 Untitled_5::C31 0.699 1.443 0.091 2.233 Untitled_5::N2 0.965 2.237 0.032 3.234 Untitled_5::H18 0.164 0.002 0.000 0.166 Untitled_5::H19 0.165 0.002 0.000 0.167 Untitled_5::H20 0.166 0.002 0.000 0.168 Untitled_5::H21 0.166 0.002 0.000 0.168 Untitled_5::H22 0.164 0.002 0.000 0.167 Untitled_5::H23 0.164 0.002 0.000 0.167 Untitled_5::O5 1.276 2.885 0.023 4.184 Untitled_5::O6 1.279 2.886 0.024 4.190 Untitled_5::C32 0.682 1.492 0.047 2.220 Untitled_5::H24 0.163 0.002 0.000 0.165 Untitled_5::C33 0.695 1.497 0.033 2.224 Untitled_5::H25 0.165 0.002 0.000 0.167 Untitled_5::C34 0.694 1.507 0.032 2.233 Untitled_5::C35 0.698 1.501 0.033 2.232 Untitled_5::H26 0.164 0.002 0.000 0.167 Untitled_5::C36 0.692 1.508 0.032 2.233 Untitled_5::H27 0.163 0.002 0.000 0.165 Untitled_5::C37 0.690 1.449 0.056 2.195 Untitled_5::O7 1.245 2.924 0.021 4.191 Untitled_5::C38 0.688 1.459 0.055 2.203 Untitled_5::H28 0.165 0.002 0.000 0.167 Untitled_5::C39 0.700 1.513 0.033 2.246 Untitled_5::H29 0.165 0.002 0.000 0.167 Untitled_5::C40 0.698 1.509 0.033 2.240 Untitled_5::C41 0.697 1.503 0.033 2.233 Untitled_5::H30 0.164 0.002 0.000 0.166 Untitled_5::C42 0.695 1.501 0.032 2.228 Untitled_5::H31 0.164 0.002 0.000 0.167 Untitled_5::C43 0.683 1.476 0.046 2.205 Untitled_6::C1 0.697 1.505 0.037 2.240 Untitled_6::H1 0.164 0.002 0.000 0.166 Untitled_6::C2 0.700 1.506 0.038 2.244 Untitled_6::C3 0.697 1.495 0.033 2.225 Untitled_6::C4 0.700 1.502 0.032 2.234 Untitled_6::H3 0.161 0.002 0.000 0.163 Untitled_6::C5 0.690 1.449 0.054 2.193 Untitled_6::C6 0.696 1.495 0.032 2.223 Untitled_6::H5 0.163 0.002 0.000 0.165 Untitled_6::C7 0.699 1.449 0.095 2.243 Untitled_6::C8 0.696 1.444 0.093 2.233 Untitled_6::N1 0.973 2.266 0.027 3.266 Untitled_6::O1 1.278 2.893 0.025 4.196 Untitled_6::O2 1.276 2.885 0.024 4.185 Untitled_6::O3 1.249 2.917 0.022 4.188 Untitled_6::C9 0.690 1.450 0.055 2.194 Untitled_6::H6 0.166 0.002 0.000 0.168 Untitled_6::C10 0.693 1.502 0.032 2.226 Untitled_6::H7 0.164 0.002 0.000 0.166 Untitled_6::C11 0.693 1.486 0.033 2.211 Untitled_6::C12 0.697 1.522 0.033 2.253 Untitled_6::H9 0.165 0.002 0.000 0.168 Untitled_6::C13 0.703 1.517 0.035 2.256 Untitled_6::H10 0.168 0.002 0.000 0.171 Untitled_6::C14 0.694 1.486 0.037 2.217 Untitled_6::C15 0.661 1.473 0.040 2.174 Untitled_6::C16 0.697 1.486 0.038 2.220 Untitled_6::H11 0.163 0.002 0.000 0.166 Untitled_6::C17 0.701 1.508 0.034 2.243 Untitled_6::H12 0.167 0.002 0.000 0.170 Untitled_6::C18 0.699 1.508 0.033 2.240 Untitled_6::C19 0.697 1.498 0.033 2.228 Untitled_6::H13 0.165 0.002 0.000 0.167 Untitled_6::C20 0.696 1.507 0.033 2.235 Untitled_6::H14 0.165 0.002 0.000 0.168 Untitled_6::C21 0.688 1.458 0.054 2.200 Untitled_6::O4 1.248 2.918 0.022 4.188 Untitled_6::C22 0.689 1.439 0.056 2.184 Untitled_6::H15 0.164 0.002 0.000 0.166 Untitled_6::C23 0.693 1.503 0.031 2.227 Untitled_6::H16 0.165 0.002 0.000 0.167 Untitled_6::C24 0.697 1.491 0.034 2.222 Untitled_6::C25 0.695 1.504 0.032 2.231 Untitled_6::H17 0.162 0.002 0.000 0.165 Untitled_6::C26 0.701 1.517 0.039 2.257 Untitled_6::C27 0.698 1.531 0.039 2.267 Untitled_6::C28 0.677 1.510 0.026 2.212 Untitled_6::C29 0.685 1.525 0.029 2.238 Untitled_6::C30 0.697 1.441 0.091 2.229 Untitled_6::C31 0.697 1.437 0.089 2.223 Untitled_6::N2 0.964 2.220 0.030 3.214 Untitled_6::H18 0.165 0.002 0.000 0.167 Untitled_6::H19 0.164 0.002 0.000 0.167 Untitled_6::H20 0.167 0.002 0.000 0.169 Untitled_6::H21 0.169 0.002 0.000 0.172 Untitled_6::H22 0.168 0.002 0.000 0.170 Untitled_6::H23 0.166 0.002 0.000 0.169 Untitled_6::O5 1.275 2.878 0.023 4.177 Untitled_6::O6 1.278 2.881 0.024 4.183 Untitled_6::C32 0.682 1.481 0.046 2.209 Untitled_6::H24 0.167 0.002 0.000 0.169 Untitled_6::C33 0.698 1.510 0.033 2.241 Untitled_6::H25 0.163 0.002 0.000 0.166 Untitled_6::C34 0.698 1.518 0.034 2.249 Untitled_6::C35 0.695 1.500 0.032 2.227 Untitled_6::H26 0.165 0.002 0.000 0.167 Untitled_6::C36 0.697 1.512 0.033 2.242 Untitled_6::H27 0.163 0.002 0.000 0.165 Untitled_6::C37 0.690 1.471 0.058 2.219 Untitled_6::O7 1.258 2.901 0.020 4.179 Untitled_6::C38 0.667 1.383 0.047 2.097 Untitled_6::H28 0.163 0.002 0.000 0.166 Untitled_6::C39 0.705 1.490 0.034 2.229 Untitled_6::H29 0.168 0.002 0.000 0.170 Untitled_6::C40 0.695 1.497 0.032 2.225 Untitled_6::C41 0.680 1.537 0.039 2.255 Untitled_6::H30 0.160 0.002 0.000 0.163 Untitled_6::C42 0.682 1.492 0.055 2.229 Untitled_6::H31 0.165 0.003 0.000 0.167 Untitled_6::C43 0.660 1.440 0.064 2.164 H_head 0.165 0.002 0.000 0.167 H_tail 0.159 0.004 0.000 0.163 Analysis of the electronic structure: The system is a semiconductor with an indirect gap of 0.185 eV. The valence band (#757) maximum is located near (0.50 0.50 0.00), at -0.093 eV with respect to the Fermi level. The conduction band (#758) minimum is located near (0.50 0.50 0.50), at 0.092 eV with respect to the Fermi level. The center of the gap is located at -0.000029 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 62.6364 eV. Wavelength (nm) n_x k_x a_x R_x T_x A_x E_x 100 1.55112 0.78471 0.09856 0.12907 0.00000 0.87093 0.87093 105 1.61728 0.71711 0.08582 0.12157 0.00000 0.87843 0.87843 110 1.67783 0.63813 0.07286 0.11437 0.00000 0.88563 0.88563 115 1.69694 0.54990 0.06007 0.10403 0.00000 0.89597 0.89597 120 1.70048 0.48823 0.05112 0.09681 0.00000 0.90319 0.90319 125 1.70334 0.42322 0.04252 0.08999 0.00000 0.91001 0.91001 130 1.68530 0.36485 0.03524 0.08207 0.00000 0.91793 0.91793 135 1.66434 0.31701 0.02950 0.07526 0.00000 0.92474 0.92474 140 1.63267 0.28236 0.02534 0.06847 0.00000 0.93153 0.93153 145 1.60365 0.25723 0.02229 0.06290 0.00000 0.93710 0.93710 150 1.57299 0.23815 0.01995 0.05767 0.00000 0.94233 0.94233 155 1.53697 0.22413 0.01816 0.05220 0.00000 0.94780 0.94780 160 1.50318 0.22552 0.01771 0.04813 0.00000 0.95187 0.95187 165 1.48382 0.23749 0.01808 0.04666 0.00000 0.95334 0.95334 170 1.46861 0.23665 0.01748 0.04481 0.00000 0.95519 0.95519 175 1.44735 0.23498 0.01686 0.04224 0.00000 0.95776 0.95776 180 1.42455 0.24054 0.01679 0.04011 0.00000 0.95989 0.95989 185 1.40741 0.24411 0.01657 0.03853 0.00000 0.96147 0.96147 190 1.38007 0.24347 0.01610 0.03559 0.00000 0.96441 0.96441 195 1.34214 0.24700 0.01591 0.03210 0.00000 0.96790 0.96790 200 1.29211 0.26879 0.01688 0.02959 0.00000 0.97041 0.97041 205 1.24468 0.30906 0.01893 0.03027 0.00000 0.96973 0.96973 210 1.20767 0.36584 0.02189 0.03534 0.00000 0.96466 0.96466 215 1.17610 0.44193 0.02582 0.04590 0.00000 0.95410 0.95410 220 1.17892 0.53829 0.03073 0.06388 0.00000 0.93612 0.93612 225 1.21533 0.61529 0.03434 0.08039 0.00000 0.91961 0.91961 230 1.24067 0.67310 0.03676 0.09335 0.00000 0.90665 0.90665 235 1.27550 0.76260 0.04073 0.11415 0.00000 0.88585 0.88585 240 1.35927 0.85157 0.04459 0.13578 0.00000 0.86422 0.86422 245 1.49774 0.88273 0.04522 0.14633 0.00000 0.85367 0.85367 250 1.59644 0.86040 0.04323 0.14649 0.00000 0.85351 0.85351 255 1.67177 0.81543 0.04016 0.14304 0.00000 0.85696 0.85696 260 1.70873 0.76978 0.03715 0.13807 0.00000 0.86193 0.86193 265 1.73161 0.74362 0.03526 0.13578 0.00000 0.86422 0.86422 270 1.74543 0.73053 0.03397 0.13497 0.00000 0.86503 0.86503 275 1.77711 0.74273 0.03391 0.13983 0.00000 0.86017 0.86017 280 1.84279 0.74072 0.03324 0.14588 0.00000 0.85412 0.85412 285 1.91314 0.68118 0.02999 0.14500 0.00000 0.85500 0.85500 290 1.92781 0.61463 0.02663 0.13839 0.00000 0.86161 0.86161 295 1.91374 0.56920 0.02422 0.13149 0.00000 0.86851 0.86851 300 1.90745 0.55119 0.02306 0.12873 0.00000 0.87127 0.87127 305 1.90977 0.53612 0.02205 0.12738 0.00000 0.87262 0.87262 310 1.91592 0.52419 0.02123 0.12688 0.00000 0.87312 0.87312 315 1.92934 0.51005 0.02033 0.12711 0.00000 0.87289 0.87289 320 1.94508 0.48315 0.01896 0.12649 0.00000 0.87351 0.87351 325 1.94521 0.44619 0.01722 0.12312 0.00000 0.87688 0.87688 330 1.93094 0.42273 0.01608 0.11921 0.00000 0.88079 0.88079 335 1.91890 0.41240 0.01545 0.11674 0.00000 0.88326 0.88326 340 1.91412 0.40248 0.01485 0.11528 0.00000 0.88472 0.88472 345 1.90845 0.39102 0.01424 0.11358 0.00000 0.88642 0.88642 350 1.89791 0.37969 0.01361 0.11126 0.00000 0.88874 0.88874 355 1.88570 0.37318 0.01319 0.10910 0.00000 0.89090 0.89090 360 1.87181 0.37268 0.01299 0.10719 0.00000 0.89280 0.89280 365 1.86028 0.37897 0.01302 0.10615 0.00000 0.89385 0.89385 370 1.85428 0.38804 0.01317 0.10610 0.00000 0.89390 0.89390 375 1.85262 0.40089 0.01341 0.10697 0.00000 0.89303 0.89303 380 1.85539 0.41177 0.01360 0.10829 0.00000 0.89171 0.89171 385 1.85963 0.42242 0.01377 0.10979 0.00000 0.89021 0.89021 390 1.86533 0.43641 0.01404 0.11181 0.00000 0.88819 0.88819 395 1.87829 0.45595 0.01448 0.11531 0.00000 0.88469 0.88469 400 1.90018 0.47267 0.01484 0.11972 0.00000 0.88028 0.88028 405 1.94088 0.48270 0.01495 0.12590 0.00000 0.87410 0.87410 410 1.98054 0.47498 0.01455 0.13032 0.00000 0.86968 0.86968 415 2.01554 0.45122 0.01366 0.13283 0.00000 0.86717 0.86717 420 2.03775 0.41666 0.01247 0.13301 0.00000 0.86698 0.86698 425 2.04445 0.38065 0.01125 0.13127 0.00001 0.86871 0.86872 430 2.03947 0.35107 0.01026 0.12858 0.00003 0.87139 0.87139 435 2.02929 0.33049 0.00954 0.12585 0.00006 0.87408 0.87409 440 2.01832 0.31773 0.00906 0.12354 0.00010 0.87636 0.87637 445 2.01049 0.31230 0.00881 0.12211 0.00013 0.87776 0.87777 450 2.00414 0.31077 0.00866 0.12113 0.00015 0.87872 0.87874 455 2.00375 0.31183 0.00860 0.12114 0.00016 0.87870 0.87872 460 2.00781 0.31208 0.00852 0.12172 0.00017 0.87810 0.87812 465 2.01649 0.30809 0.00830 0.12271 0.00022 0.87708 0.87710 470 2.02338 0.30143 0.00804 0.12329 0.00028 0.87643 0.87646 475 2.02895 0.29322 0.00774 0.12361 0.00038 0.87601 0.87605 480 2.03253 0.28681 0.00751 0.12377 0.00048 0.87575 0.87581 485 2.03726 0.27795 0.00720 0.12397 0.00066 0.87538 0.87546 490 2.04205 0.26787 0.00686 0.12413 0.00092 0.87495 0.87507 495 2.04575 0.25592 0.00648 0.12407 0.00134 0.87459 0.87475 500 2.04688 0.24624 0.00619 0.12378 0.00180 0.87442 0.87464 505 2.04581 0.23398 0.00581 0.12307 0.00263 0.87430 0.87463 510 2.04374 0.22638 0.00557 0.12244 0.00333 0.87423 0.87463 515 2.04131 0.21893 0.00533 0.12178 0.00426 0.87396 0.87448 520 2.04096 0.21453 0.00518 0.12155 0.00496 0.87349 0.87409 525 2.04233 0.20998 0.00502 0.12156 0.00579 0.87265 0.87335 530 2.04490 0.20422 0.00484 0.12171 0.00693 0.87136 0.87219 535 2.04866 0.19371 0.00454 0.12186 0.00939 0.86874 0.86988 540 2.05045 0.18400 0.00427 0.12178 0.01226 0.86596 0.86743 545 2.05067 0.17336 0.00399 0.12145 0.01629 0.86226 0.86420 550 2.04920 0.16255 0.00370 0.12090 0.02163 0.85747 0.86003 555 2.04619 0.15220 0.00344 0.12015 0.02831 0.85154 0.85485 560 2.04354 0.14575 0.00327 0.11958 0.03344 0.84698 0.85084 565 2.03885 0.13684 0.00304 0.11865 0.04209 0.83925 0.84404 570 2.03362 0.12893 0.00284 0.11769 0.05163 0.83069 0.83645 575 2.02812 0.12198 0.00266 0.11671 0.06181 0.82148 0.82825 580 2.02441 0.11783 0.00255 0.11607 0.06885 0.81508 0.82252 585 2.01892 0.11232 0.00241 0.11514 0.07954 0.80533 0.81375 590 2.01363 0.10750 0.00228 0.11426 0.09031 0.79543 0.80481 595 2.01030 0.10463 0.00221 0.11371 0.09748 0.78882 0.79881 600 2.00569 0.10070 0.00210 0.11295 0.10827 0.77878 0.78967 605 2.00289 0.09823 0.00204 0.11249 0.11565 0.77186 0.78335 610 1.99906 0.09454 0.00194 0.11185 0.12746 0.76068 0.77309 615 1.99672 0.09200 0.00188 0.11146 0.13612 0.75242 0.76549 620 1.99448 0.08934 0.00181 0.11108 0.14559 0.74333 0.75710 625 1.99108 0.08506 0.00170 0.11051 0.16175 0.72774 0.74267 630 1.98868 0.08206 0.00163 0.11010 0.17384 0.71606 0.73180 635 1.98604 0.07897 0.00156 0.10967 0.18704 0.70329 0.71988 640 1.98316 0.07591 0.00149 0.10919 0.20096 0.68985 0.70727 645 1.98006 0.07298 0.00142 0.10869 0.21517 0.67614 0.69436 650 1.97493 0.06901 0.00133 0.10788 0.23607 0.65605 0.67533 655 1.97130 0.06676 0.00128 0.10731 0.24905 0.64364 0.66351 660 1.96763 0.06487 0.00123 0.10674 0.26074 0.63251 0.65286 665 1.96403 0.06336 0.00119 0.10619 0.27089 0.62292 0.64363 670 1.96052 0.06221 0.00116 0.10566 0.27944 0.61490 0.63589 675 1.95724 0.06140 0.00114 0.10516 0.28637 0.60847 0.62966 680 1.95425 0.06084 0.00112 0.10472 0.29196 0.60332 0.62466 685 1.95156 0.06046 0.00110 0.10431 0.29667 0.59901 0.62045 690 1.95037 0.06032 0.00110 0.10413 0.29875 0.59711 0.61859 695 1.94826 0.06008 0.00109 0.10382 0.30273 0.59345 0.61502 700 1.94653 0.05979 0.00107 0.10356 0.30699 0.58945 0.61112 705 1.94515 0.05935 0.00106 0.10335 0.31209 0.58456 0.60637 710 1.94406 0.05869 0.00104 0.10318 0.31850 0.57831 0.60031 715 1.94360 0.05824 0.00102 0.10311 0.32235 0.57454 0.59665 720 1.94276 0.05706 0.00099 0.10297 0.33183 0.56520 0.58758 725 1.94196 0.05554 0.00096 0.10284 0.34346 0.55371 0.57640 730 1.94108 0.05371 0.00092 0.10268 0.35729 0.54003 0.56305 735 1.94056 0.05266 0.00090 0.10260 0.36518 0.53222 0.55541 740 1.93934 0.05040 0.00085 0.10239 0.38227 0.51534 0.53883 745 1.93863 0.04921 0.00083 0.10227 0.39152 0.50621 0.52984 750 1.93701 0.04680 0.00078 0.10201 0.41056 0.48743 0.51128 755 1.93505 0.04436 0.00074 0.10170 0.43049 0.46781 0.49178 760 1.93398 0.04318 0.00071 0.10153 0.44045 0.45802 0.48201 765 1.93163 0.04086 0.00067 0.10116 0.46046 0.43838 0.46234 770 1.93038 0.03978 0.00065 0.10097 0.47005 0.42898 0.45289 775 1.92773 0.03776 0.00061 0.10056 0.48864 0.41080 0.43453 780 1.92638 0.03680 0.00059 0.10035 0.49765 0.40200 0.42563 Wavelength (nm) n_y k_y a_y R_y T_y A_y E_y 100 1.55598 0.79345 0.09966 0.13105 0.00000 0.86895 0.86895 105 1.61642 0.70745 0.08466 0.11985 0.00000 0.88015 0.88015 110 1.65822 0.63917 0.07297 0.11262 0.00000 0.88738 0.88738 115 1.69143 0.56127 0.06131 0.10492 0.00000 0.89508 0.89508 120 1.69720 0.48179 0.05045 0.09567 0.00000 0.90433 0.90433 125 1.67940 0.42045 0.04225 0.08678 0.00000 0.91322 0.91322 130 1.65838 0.37226 0.03596 0.07939 0.00000 0.92061 0.92061 135 1.63464 0.33727 0.03139 0.07321 0.00000 0.92679 0.92679 140 1.60853 0.30864 0.02770 0.06748 0.00000 0.93252 0.93252 145 1.58593 0.28839 0.02499 0.06299 0.00000 0.93701 0.93701 150 1.54801 0.27081 0.02268 0.05691 0.00000 0.94309 0.94309 155 1.51959 0.27363 0.02217 0.05369 0.00000 0.94631 0.94631 160 1.49874 0.27917 0.02192 0.05168 0.00000 0.94832 0.94832 165 1.49215 0.28575 0.02176 0.05147 0.00000 0.94853 0.94853 170 1.47650 0.27667 0.02044 0.04889 0.00000 0.95111 0.95111 175 1.45289 0.27996 0.02009 0.04651 0.00000 0.95349 0.95349 180 1.43726 0.28736 0.02005 0.04546 0.00000 0.95454 0.95454 185 1.42568 0.29255 0.01986 0.04469 0.00000 0.95531 0.95531 190 1.40211 0.29236 0.01933 0.04221 0.00000 0.95779 0.95779 195 1.37332 0.30242 0.01948 0.04033 0.00000 0.95967 0.95967 200 1.34796 0.32106 0.02016 0.03991 0.00000 0.96009 0.96009 205 1.31770 0.33704 0.02064 0.03911 0.00000 0.96089 0.96089 210 1.27737 0.36649 0.02193 0.03970 0.00000 0.96030 0.96030 215 1.23909 0.41720 0.02438 0.04457 0.00000 0.95543 0.95543 220 1.20265 0.48983 0.02796 0.05519 0.00000 0.94481 0.94481 225 1.20100 0.59618 0.03328 0.07612 0.00000 0.92388 0.92388 230 1.24618 0.68874 0.03762 0.09692 0.00000 0.90308 0.90308 235 1.31426 0.75667 0.04042 0.11324 0.00000 0.88676 0.88676 240 1.37857 0.79943 0.04186 0.12426 0.00000 0.87574 0.87574 245 1.45592 0.83714 0.04289 0.13497 0.00000 0.86503 0.86503 250 1.53482 0.84684 0.04254 0.14045 0.00000 0.85955 0.85955 255 1.59543 0.83913 0.04133 0.14229 0.00000 0.85771 0.85771 260 1.65546 0.84472 0.04077 0.14722 0.00000 0.85278 0.85278 265 1.72475 0.82835 0.03928 0.14937 0.00000 0.85063 0.85063 270 1.77527 0.79182 0.03682 0.14744 0.00000 0.85256 0.85256 275 1.81546 0.75890 0.03465 0.14594 0.00000 0.85406 0.85406 280 1.84110 0.72212 0.03241 0.14301 0.00000 0.85699 0.85699 285 1.85220 0.68567 0.03019 0.13903 0.00000 0.86097 0.86097 290 1.85097 0.67083 0.02906 0.13688 0.00000 0.86312 0.86312 295 1.86240 0.67620 0.02877 0.13883 0.00000 0.86117 0.86117 300 1.89672 0.67632 0.02830 0.14257 0.00000 0.85743 0.85743 305 1.93505 0.65853 0.02709 0.14456 0.00000 0.85544 0.85544 310 1.96674 0.63292 0.02563 0.14509 0.00000 0.85491 0.85491 315 1.99310 0.59713 0.02381 0.14415 0.00000 0.85585 0.85585 320 2.00674 0.55416 0.02174 0.14128 0.00000 0.85872 0.85872 325 2.00389 0.51409 0.01984 0.13697 0.00000 0.86303 0.86303 330 1.99386 0.49076 0.01867 0.13349 0.00000 0.86651 0.86651 335 1.98982 0.47665 0.01786 0.13167 0.00000 0.86833 0.86833 340 1.99148 0.45809 0.01691 0.13024 0.00000 0.86976 0.86976 345 1.98720 0.43735 0.01592 0.12791 0.00000 0.87209 0.87209 350 1.97308 0.41864 0.01501 0.12448 0.00000 0.87552 0.87552 355 1.95776 0.41111 0.01453 0.12182 0.00000 0.87818 0.87818 360 1.94419 0.41220 0.01437 0.12009 0.00000 0.87991 0.87991 365 1.93653 0.42041 0.01445 0.11975 0.00000 0.88025 0.88025 370 1.93717 0.43042 0.01461 0.12069 0.00000 0.87931 0.87931 375 1.94700 0.44034 0.01473 0.12285 0.00000 0.87715 0.87715 380 1.96027 0.44382 0.01466 0.12490 0.00000 0.87510 0.87510 385 1.97437 0.44255 0.01443 0.12665 0.00000 0.87335 0.87335 390 1.98726 0.43852 0.01411 0.12801 0.00000 0.87199 0.87199 395 1.99910 0.43472 0.01380 0.12927 0.00000 0.87073 0.87073 400 2.01078 0.43305 0.01360 0.13069 0.00000 0.86931 0.86931 405 2.03095 0.43012 0.01332 0.13315 0.00000 0.86685 0.86685 410 2.05312 0.42209 0.01293 0.13550 0.00000 0.86450 0.86450 415 2.07683 0.40514 0.01226 0.13744 0.00000 0.86255 0.86255 420 2.09668 0.37815 0.01131 0.13827 0.00001 0.86172 0.86172 425 2.10691 0.34426 0.01018 0.13752 0.00003 0.86245 0.86245 430 2.10521 0.30987 0.00905 0.13529 0.00010 0.86461 0.86462 435 2.09403 0.28082 0.00810 0.13218 0.00026 0.86756 0.86760 440 2.07794 0.25984 0.00741 0.12886 0.00053 0.87061 0.87068 445 2.06451 0.24889 0.00702 0.12643 0.00078 0.87280 0.87289 450 2.05009 0.24102 0.00672 0.12400 0.00106 0.87494 0.87507 455 2.04183 0.23717 0.00654 0.12264 0.00126 0.87610 0.87625 460 2.03622 0.23320 0.00637 0.12166 0.00151 0.87684 0.87702 465 2.03043 0.22637 0.00610 0.12053 0.00197 0.87750 0.87774 470 2.02473 0.22003 0.00587 0.11943 0.00249 0.87808 0.87837 475 2.01750 0.21443 0.00566 0.11816 0.00307 0.87877 0.87913 480 2.01146 0.21149 0.00554 0.11716 0.00348 0.87936 0.87976 485 2.00346 0.20950 0.00543 0.11592 0.00389 0.88018 0.88063 490 1.99635 0.20953 0.00537 0.11490 0.00413 0.88097 0.88144 495 1.99058 0.21122 0.00535 0.11413 0.00420 0.88166 0.88214 500 1.98739 0.21335 0.00536 0.11376 0.00417 0.88207 0.88254 505 1.98503 0.21710 0.00539 0.11358 0.00404 0.88238 0.88284 510 1.98497 0.22021 0.00542 0.11371 0.00391 0.88238 0.88282 515 1.98742 0.22396 0.00545 0.11423 0.00380 0.88198 0.88241 520 1.99101 0.22569 0.00545 0.11482 0.00382 0.88136 0.88180 525 1.99559 0.22597 0.00541 0.11549 0.00397 0.88054 0.88099 530 2.00045 0.22470 0.00533 0.11613 0.00429 0.87957 0.88007 535 2.00644 0.22105 0.00518 0.11684 0.00498 0.87818 0.87876 540 2.01029 0.21754 0.00505 0.11725 0.00566 0.87710 0.87776 545 2.01385 0.21379 0.00492 0.11760 0.00646 0.87594 0.87670 550 2.01749 0.20980 0.00478 0.11797 0.00739 0.87464 0.87551 555 2.02136 0.20523 0.00463 0.11834 0.00857 0.87309 0.87409 560 2.02398 0.20168 0.00453 0.11858 0.00955 0.87187 0.87299 565 2.02771 0.19547 0.00434 0.11889 0.01143 0.86968 0.87102 570 2.03075 0.18830 0.00415 0.11907 0.01395 0.86698 0.86862 575 2.03285 0.18053 0.00394 0.11910 0.01720 0.86370 0.86572 580 2.03371 0.17518 0.00379 0.11904 0.01981 0.86114 0.86346 585 2.03425 0.16721 0.00359 0.11886 0.02440 0.85674 0.85957 590 2.03418 0.15936 0.00338 0.11861 0.02987 0.85153 0.85496 595 2.03388 0.15417 0.00325 0.11841 0.03409 0.84750 0.85140 600 2.03307 0.14630 0.00306 0.11806 0.04153 0.84041 0.84510 605 2.03223 0.14098 0.00292 0.11779 0.04736 0.83485 0.84016 610 2.03036 0.13286 0.00273 0.11730 0.05768 0.82501 0.83139 615 2.02862 0.12740 0.00260 0.11691 0.06573 0.81736 0.82453 620 2.02644 0.12206 0.00247 0.11647 0.07460 0.80893 0.81697 625 2.02236 0.11445 0.00229 0.11569 0.08925 0.79506 0.80445 630 2.01920 0.10977 0.00218 0.11512 0.09960 0.78528 0.79559 635 2.01569 0.10545 0.00208 0.11452 0.11024 0.77524 0.78646 640 2.01200 0.10159 0.00199 0.11390 0.12079 0.76531 0.77738 645 2.00822 0.09817 0.00191 0.11327 0.13106 0.75567 0.76854 650 2.00245 0.09381 0.00181 0.11234 0.14569 0.74197 0.75591 655 1.99862 0.09140 0.00175 0.11173 0.15470 0.73356 0.74812 660 1.99491 0.08936 0.00170 0.11115 0.16302 0.72583 0.74094 665 1.99135 0.08765 0.00165 0.11059 0.17058 0.71883 0.73441 670 1.98794 0.08626 0.00161 0.11007 0.17738 0.71256 0.72854 675 1.98478 0.08510 0.00158 0.10958 0.18356 0.70686 0.72320 680 1.98189 0.08411 0.00155 0.10914 0.18926 0.70161 0.71826 685 1.97919 0.08327 0.00152 0.10872 0.19458 0.69670 0.71364 690 1.97795 0.08289 0.00151 0.10853 0.19713 0.69434 0.71141 695 1.97558 0.08213 0.00148 0.10817 0.20229 0.68953 0.70688 700 1.97340 0.08141 0.00146 0.10784 0.20738 0.68479 0.70239 705 1.97138 0.08076 0.00144 0.10753 0.21231 0.68016 0.69802 710 1.96951 0.08015 0.00141 0.10724 0.21712 0.67563 0.69373 715 1.96865 0.07988 0.00140 0.10711 0.21943 0.67345 0.69166 720 1.96704 0.07937 0.00138 0.10687 0.22397 0.66916 0.68759 725 1.96568 0.07890 0.00136 0.10666 0.22839 0.66495 0.68359 730 1.96460 0.07841 0.00134 0.10649 0.23292 0.66059 0.67945 735 1.96418 0.07813 0.00133 0.10643 0.23535 0.65822 0.67720 740 1.96357 0.07744 0.00131 0.10632 0.24080 0.65288 0.67213 745 1.96335 0.07697 0.00130 0.10629 0.24403 0.64969 0.66911 750 1.96307 0.07580 0.00127 0.10623 0.25160 0.64218 0.66197 755 1.96286 0.07421 0.00123 0.10617 0.26114 0.63269 0.65295 760 1.96274 0.07326 0.00121 0.10614 0.26662 0.62724 0.64775 765 1.96235 0.07105 0.00116 0.10605 0.27938 0.61457 0.63564 770 1.96203 0.06983 0.00114 0.10598 0.28646 0.60756 0.62892 775 1.96108 0.06717 0.00109 0.10581 0.30214 0.59206 0.61400 780 1.96052 0.06580 0.00106 0.10570 0.31028 0.58402 0.60625 Wavelength (nm) n_z k_z a_z R_z T_z A_z E_z 100 1.55034 0.80347 0.10092 0.13265 0.00000 0.86735 0.86735 105 1.62324 0.72797 0.08712 0.12391 0.00000 0.87609 0.87609 110 1.67075 0.65536 0.07482 0.11629 0.00000 0.88371 0.88371 115 1.69729 0.57044 0.06231 0.10678 0.00000 0.89322 0.89322 120 1.70012 0.48719 0.05102 0.09664 0.00000 0.90336 0.90336 125 1.68145 0.41547 0.04175 0.08651 0.00000 0.91349 0.91349 130 1.65110 0.37073 0.03581 0.07834 0.00000 0.92166 0.92166 135 1.62378 0.32925 0.03064 0.07115 0.00000 0.92885 0.92885 140 1.57990 0.29996 0.02692 0.06319 0.00000 0.93681 0.93681 145 1.54680 0.28592 0.02477 0.05797 0.00000 0.94203 0.94203 150 1.50430 0.27473 0.02301 0.05196 0.00000 0.94804 0.94804 155 1.46269 0.28261 0.02289 0.04784 0.00000 0.95216 0.95216 160 1.43523 0.31079 0.02441 0.04746 0.00000 0.95254 0.95254 165 1.43766 0.32961 0.02510 0.04961 0.00000 0.95039 0.95039 170 1.43033 0.31755 0.02346 0.04761 0.00000 0.95239 0.95239 175 1.39532 0.31194 0.02239 0.04346 0.00000 0.95654 0.95654 180 1.35953 0.33643 0.02348 0.04268 0.00000 0.95732 0.95732 185 1.34361 0.36642 0.02487 0.04484 0.00000 0.95516 0.95516 190 1.34544 0.38649 0.02555 0.04755 0.00000 0.95245 0.95245 195 1.32700 0.37885 0.02441 0.04506 0.00000 0.95494 0.95494 200 1.27995 0.38846 0.02440 0.04286 0.00000 0.95714 0.95714 205 1.22498 0.43096 0.02640 0.04601 0.00000 0.95399 0.95399 210 1.19019 0.48953 0.02929 0.05476 0.00000 0.94524 0.94524 215 1.15521 0.56063 0.03276 0.06824 0.00000 0.93176 0.93176 220 1.12704 0.66695 0.03807 0.09276 0.00000 0.90724 0.90724 225 1.15818 0.79702 0.04449 0.12474 0.00000 0.87526 0.87526 230 1.23346 0.89411 0.04883 0.14754 0.00000 0.85246 0.85246 235 1.32203 0.96171 0.05137 0.16284 0.00000 0.83716 0.83716 240 1.40663 1.01565 0.05318 0.17541 0.00000 0.82459 0.82459 245 1.53677 1.05055 0.05382 0.18461 0.00000 0.81539 0.81539 250 1.64438 1.01613 0.05105 0.18040 0.00000 0.81960 0.81960 255 1.70328 0.97086 0.04782 0.17420 0.00000 0.82580 0.82580 260 1.74884 0.93868 0.04531 0.17089 0.00000 0.82911 0.82911 265 1.77766 0.90481 0.04290 0.16679 0.00000 0.83321 0.83321 270 1.78495 0.89031 0.04140 0.16480 0.00000 0.83520 0.83520 275 1.81468 0.90160 0.04116 0.16904 0.00000 0.83096 0.83096 280 1.85983 0.89468 0.04015 0.17148 0.00000 0.82852 0.82852 285 1.89346 0.87235 0.03841 0.17073 0.00000 0.82927 0.82927 290 1.91220 0.86671 0.03755 0.17150 0.00000 0.82850 0.82850 295 1.94895 0.87437 0.03720 0.17599 0.00000 0.82401 0.82401 300 2.00630 0.87175 0.03648 0.18092 0.00000 0.81908 0.81908 305 2.06927 0.83965 0.03454 0.18254 0.00000 0.81746 0.81746 310 2.10968 0.79378 0.03215 0.18072 0.00000 0.81928 0.81928 315 2.13743 0.74403 0.02966 0.17768 0.00000 0.82232 0.82232 320 2.14899 0.69000 0.02707 0.17285 0.00000 0.82715 0.82715 325 2.14046 0.64692 0.02497 0.16722 0.00000 0.83278 0.83278 330 2.13052 0.63019 0.02397 0.16428 0.00000 0.83572 0.83572 335 2.14006 0.62293 0.02334 0.16469 0.00000 0.83531 0.83531 340 2.16193 0.59699 0.02203 0.16481 0.00000 0.83519 0.83519 345 2.16747 0.56093 0.02042 0.16213 0.00000 0.83787 0.83787 350 2.15577 0.52667 0.01888 0.15760 0.00000 0.84240 0.84240 355 2.13981 0.50892 0.01799 0.15401 0.00000 0.84599 0.84599 360 2.12470 0.50333 0.01754 0.15157 0.00000 0.84843 0.84843 365 2.11862 0.50863 0.01748 0.15124 0.00000 0.84876 0.84876 370 2.12564 0.51481 0.01747 0.15268 0.00000 0.84732 0.84732 375 2.14460 0.51273 0.01715 0.15495 0.00000 0.84505 0.84505 380 2.16050 0.50037 0.01652 0.15598 0.00000 0.84402 0.84402 385 2.17012 0.48419 0.01578 0.15593 0.00000 0.84407 0.84407 390 2.17542 0.47071 0.01515 0.15558 0.00000 0.84442 0.84442 395 2.18221 0.46189 0.01467 0.15580 0.00000 0.84420 0.84420 400 2.19329 0.45547 0.01430 0.15680 0.00000 0.84320 0.84320 405 2.21406 0.44135 0.01367 0.15855 0.00000 0.84145 0.84145 410 2.23231 0.41857 0.01282 0.15944 0.00000 0.84055 0.84055 415 2.24311 0.38645 0.01170 0.15887 0.00001 0.84112 0.84113 420 2.24169 0.35185 0.01053 0.15665 0.00002 0.84332 0.84333 425 2.23012 0.32263 0.00954 0.15347 0.00006 0.84646 0.84647 430 2.21456 0.30196 0.00882 0.15025 0.00013 0.84962 0.84964 435 2.20001 0.28775 0.00830 0.14752 0.00021 0.85227 0.85230 440 2.18753 0.27664 0.00789 0.14524 0.00032 0.85444 0.85449 445 2.17816 0.26901 0.00759 0.14356 0.00043 0.85601 0.85607 450 2.16685 0.26158 0.00729 0.14162 0.00059 0.85780 0.85788 455 2.15879 0.25752 0.00710 0.14029 0.00071 0.85900 0.85910 460 2.15231 0.25461 0.00695 0.13924 0.00082 0.85994 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0.81077 0.81844 715 2.05963 0.14651 0.00257 0.12195 0.06693 0.81112 0.81873 720 2.06711 0.14770 0.00257 0.12308 0.06684 0.81008 0.81775 725 2.07507 0.14683 0.00254 0.12422 0.06920 0.80658 0.81458 730 2.08291 0.14386 0.00247 0.12529 0.07423 0.80048 0.80908 735 2.08663 0.14163 0.00242 0.12578 0.07787 0.79635 0.80538 740 2.09325 0.13596 0.00230 0.12660 0.08734 0.78606 0.79613 745 2.09613 0.13255 0.00224 0.12694 0.09338 0.77968 0.79042 750 2.10072 0.12505 0.00209 0.12744 0.10778 0.76478 0.77701 755 2.10382 0.11683 0.00194 0.12771 0.12572 0.74657 0.76056 760 2.10480 0.11265 0.00186 0.12777 0.13578 0.73645 0.75139 765 2.10573 0.10417 0.00171 0.12774 0.15844 0.71382 0.73078 770 2.10566 0.10009 0.00163 0.12765 0.17068 0.70167 0.71964 775 2.10463 0.09214 0.00149 0.12736 0.19724 0.67540 0.69539 780 2.10388 0.08829 0.00142 0.12719 0.21089 0.66192 0.68291 Job completed on Sat 26 July 2025 at 02:08:51 CST after 20538 s (5:42:18) Entire job completed on Sat 26 July 2025 at 02:08:51 CST after 20538 s (5:42:18) and running 2 tasks.