[Fri Jul 25 16:14:03 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. Geometry optimization (atom positions) VASP parameters =============== This is a calculation based on density functional theory and the GGA-PBE exchange-correlation functional for describing the interactions. Since no magnetic moments are in the model, this is a non-magnetic calculation using 'normal' precision and a default planewave cutoff energy of 400.000 eV. The electronic iterations convergence is 1.00E-05 eV using the Normal (blocked Davidson) algorithm and reciprocal space projection operators. The requested k-spacing is 0.5 per Angstrom, which leads to a 1x1x1 mesh. This corresponds to actual k-spacings of 0.366 x 0.366 x 0.366 per Angstrom. The k-mesh is forced to be centered on the gamma point. Using first order Methfessel-Paxton smearing with a width of 0.2 eV. Other non-default parameters: VASP version is for GPUs ========================================== Using version 4.0 GGA-PBE / PAW potentials: C PAW_PBE C 08Apr2002 H PAW_PBE H 15Jun2001 O PAW_PBE O 08Apr2002 F PAW_PBE F 08Apr2002 N PAW_PBE N 08Apr2002 There are 1 symmetry-unique k-points The plane wave cutoff is 400.00 eV stdout ========================================================= ========================================================= !!!! WARNING MESSAGES !!!! ========================================================= WARNING: The convergence criterion for the geometry optimization is not met after 100 steps! Whether the geometry is sufficiently converged can be assessed from the forces/stresses below and from VASP.out or OSZICAR.out. ========================================================= ========================================================= VASP energy: -3214.489160 eV for C258N12O24F12H176 cell Initial VASP energy: -2789.548100 eV for C258N12O24F12H176 cell Relaxation energy: -424.941060 eV gained after 100 optimization steps. Electronic contributions: Empirical Formula Cell C129N6O12F6H88 (C129N6O12F6H88)2 ----------------- ----------------- VASP Energy -1607.244580 -3214.489160 eV = -155075.490 -310150.980 kJ/mol Cell parameters: Parameter Value ---------- ------------ a 17.172835 b 17.172835 c 17.172835 alpha 90.000000 beta 90.000000 gamma 90.000000 Volume 5064.376338 Ang^3 Density: 1.330 Mg/m^3 The pressure given below is exerted by the system according to its volume. Positive pressure would cause expansion during full geometry optimization. Pressure: 1.408 GPa = 14.078 kbar XX YY ZZ YZ XZ XY Stress: -1.672 -0.230 -2.322 -0.116 0.576 0.242 GPa = -16.716 -2.298 -23.220 -1.158 5.758 2.420 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. Fractional Coordinates: Atom Initial Coordinates Final Coordinates ----- -------- -------- -------- -------- -------- -------- Untitled_1::C1 0.8689 0.3811 0.0150 0.8431 0.3576 0.0117 Untitled_1::H1 0.8618 0.2441 0.8749 0.8859 0.2674 0.8623 Untitled_1::C2 0.8886 0.3186 0.9715 0.8957 0.3376 0.9592 Untitled_1::C3 0.8444 0.2947 0.9091 0.8588 0.3218 0.8805 Untitled_1::C4 0.8011 0.4257 0.9999 0.7748 0.4058 0.0041 Untitled_1::H2 0.7877 0.4772 0.0338 0.8017 0.4635 0.0063 Untitled_1::C5 0.7514 0.4018 0.9380 0.7408 0.3964 0.9210 Untitled_1::H3 0.6969 0.4324 0.9268 0.6753 0.4045 0.9114 Untitled_1::C6 0.7740 0.3374 0.8906 0.7671 0.3164 0.8854 Untitled_1::C7 0.9654 0.2817 0.0041 0.9695 0.3109 -0.0056 Untitled_1::C8 0.9308 0.3931 0.0811 0.9232 0.3689 0.1250 Untitled_1::O1 0.0065 0.2111 0.9733 0.0192 0.2748 0.9583 Untitled_1::O2 0.9300 0.4558 0.1427 0.9363 0.4011 0.1867 Untitled_1::C9 0.7230 0.3122 0.8182 0.7661 0.3064 0.7962 Untitled_1::F1 0.6410 0.3411 0.8280 0.5818 0.3885 0.9036 Untitled_1::F2 0.7564 0.3466 0.7473 0.7003 0.3324 0.7579 Untitled_1::C10 0.7255 0.2212 0.8095 0.7791 0.2202 0.7802 Untitled_1::C11 0.7985 0.1828 0.8053 0.8532 0.1749 0.7814 Untitled_1::H5 0.8524 0.2151 0.8001 0.9063 0.2074 0.7943 Untitled_1::C12 0.7993 0.1040 0.8075 0.8457 0.1022 0.8278 Untitled_1::C13 0.6547 0.1757 0.8093 0.7110 0.1776 0.7779 Untitled_1::H6 0.5981 0.2043 0.8083 0.6575 0.2112 0.7719 Untitled_1::C14 0.6594 0.0934 0.8105 0.7050 0.1001 0.8015 Untitled_1::H7 0.6070 0.0575 0.8108 0.6486 0.0735 0.8078 Untitled_1::C15 0.7326 0.0602 0.8109 0.7718 0.0643 0.8333 Untitled_1::C16 0.8708 0.0508 0.8069 0.9004 0.0516 0.8589 Untitled_1::C17 0.7543 0.9734 0.8146 0.7836 0.9914 0.8655 Untitled_1::N2 0.8417 0.9693 0.8111 0.8627 0.9826 0.8804 Untitled_1::H8 0.9314 0.0692 0.8040 0.9633 0.0545 0.8605 Untitled_1::H9 0.7143 0.9246 0.8208 0.7411 0.9469 0.8803 Untitled_1::C18 0.8903 0.8975 0.8107 0.8994 0.9082 0.8902 Untitled_1::H10 0.0797 0.8397 0.8164 0.0802 0.8272 0.9005 Untitled_1::C19 0.9713 0.9032 0.8127 0.9777 0.8995 0.9118 Untitled_1::H11 0.9992 0.9603 0.8135 0.0082 0.9461 0.9417 Untitled_1::C20 0.0163 0.8357 0.8132 0.0181 0.8325 0.8891 Untitled_1::C21 0.8543 0.8256 0.8087 0.8603 0.8408 0.8666 Untitled_1::H12 0.7913 0.8218 0.8099 0.7983 0.8433 0.8541 Untitled_1::C22 0.8986 0.7585 0.8058 0.8998 0.7737 0.8445 Untitled_1::H13 0.8703 0.7031 0.7997 0.8649 0.7289 0.8164 Untitled_1::C23 0.9797 0.7630 0.8097 0.9816 0.7731 0.8470 Untitled_1::O3 0.0271 0.6902 0.8097 0.0293 0.7127 0.8212 Untitled_1::C24 0.0822 0.6920 0.7427 0.0667 0.6885 0.7537 Untitled_1::H14 0.2709 0.7361 0.7024 0.2526 0.6460 0.7019 Untitled_1::C25 0.1590 0.7162 0.7542 0.1489 0.6866 0.7539 Untitled_1::H15 0.1781 0.7335 0.8119 0.1811 0.7166 0.7999 Untitled_1::C26 0.2115 0.7181 0.6921 0.1896 0.6444 0.6981 Untitled_1::C27 0.0569 0.6696 0.6689 0.0292 0.6483 0.6930 Untitled_1::H16 0.9967 0.6503 0.6603 0.9668 0.6500 0.6898 Untitled_1::C28 0.1084 0.6717 0.6060 0.0698 0.6027 0.6404 Untitled_1::H17 0.0884 0.6542 0.5481 0.0382 0.5658 0.5998 Untitled_1::C29 0.1868 0.6965 0.6169 0.1526 0.5999 0.6379 Untitled_1::C30 0.2451 0.6981 0.5425 0.1909 0.5667 0.5724 Untitled_1::C31 0.3112 0.7706 0.5432 0.3725 0.7556 0.5359 Untitled_1::C32 0.3823 0.7574 0.5813 0.4143 0.7416 0.5988 Untitled_1::H19 0.3963 0.7001 0.6036 0.4469 0.6878 0.6048 Untitled_1::C34 0.3010 0.8473 0.5072 0.3367 0.8335 0.5210 Untitled_1::H20 0.2494 0.8611 0.4758 0.2213 0.7810 0.4563 Untitled_1::C35 0.3602 0.9049 0.5132 0.3987 0.8942 0.5036 Untitled_1::H21 0.3511 0.9624 0.4871 0.3645 0.9472 0.4896 Untitled_1::C36 0.4299 0.8890 0.5524 0.4523 0.9176 0.5672 Untitled_1::O4 0.4921 0.9508 0.5578 0.5171 0.9636 0.5419 Untitled_1::C37 0.4554 0.0299 0.5500 0.4939 0.0358 0.5070 Untitled_1::H22 0.3433 0.1340 0.4190 0.3613 0.1140 0.3806 Untitled_1::C38 0.4138 0.0488 0.4802 0.4437 0.0423 0.4426 Untitled_1::H23 0.4125 0.0070 0.4323 0.4342 -0.0067 0.4043 Untitled_1::C39 0.3752 0.1204 0.4721 0.4050 0.1123 0.4269 Untitled_1::C40 0.4619 0.0839 0.6130 0.5203 0.1050 0.5399 Untitled_1::H24 0.4975 0.0687 0.6636 0.5669 0.1031 0.5824 Untitled_1::C41 0.4241 0.1565 0.6103 0.4830 0.1755 0.5236 Untitled_1::H25 0.4273 0.1963 0.6597 0.4990 0.2285 0.5550 Untitled_1::C44 0.1934 0.6970 0.4663 0.1496 0.5358 0.5016 Untitled_1::H28 0.2289 0.7060 0.4142 0.1853 0.5505 0.4499 Untitled_1::H29 0.1498 0.7406 0.4699 0.0920 0.5617 0.4924 Untitled_1::H30 0.1627 0.6414 0.4637 0.1426 0.4716 0.5014 Untitled_1::C45 0.2946 0.6225 0.5431 0.2763 0.5687 0.5598 Untitled_1::H31 0.3291 0.6206 0.5963 0.3091 0.6020 0.6029 Untitled_1::H32 0.3335 0.6214 0.4928 0.2859 0.5932 0.5016 Untitled_1::H33 0.2561 0.5723 0.5414 0.3006 0.5091 0.5564 Untitled_1::N3 0.9897 0.3303 0.0734 0.9833 0.3355 0.0766 Untitled_1::C43 0.3784 0.1784 0.5381 0.4203 0.1780 0.4718 Untitled_2::C1 0.8337 0.4970 0.5849 0.8640 0.5164 0.5603 Untitled_2::H1 0.7815 0.6861 0.5518 0.7549 0.6829 0.5535 Untitled_2::C2 0.8211 0.5751 0.5977 0.8273 0.5847 0.5833 Untitled_2::C3 0.7910 0.6243 0.5404 0.7806 0.6283 0.5339 Untitled_2::C4 0.8195 0.4625 0.5135 0.8504 0.4858 0.4870 Untitled_2::H2 0.8316 0.4008 0.5040 0.8773 0.4318 0.4680 Untitled_2::C5 0.7888 0.5099 0.4526 0.8000 0.5271 0.4372 Untitled_2::H3 0.7771 0.4846 0.3954 0.7856 0.5026 0.3805 Untitled_2::C6 0.7730 0.5912 0.4665 0.7678 0.5991 0.4587 Untitled_2::C7 0.8435 0.5958 0.6825 0.8493 0.6016 0.6640 Untitled_2::C8 0.8644 0.4580 0.6608 0.9147 0.4896 0.6256 Untitled_2::O1 0.8403 0.6749 0.7188 0.8326 0.6625 0.6981 Untitled_2::O2 0.8848 0.3737 0.6715 0.9641 0.4387 0.6239 Untitled_2::C9 0.7365 0.6415 0.4008 0.7176 0.6462 0.4022 Untitled_2::F1 0.7462 0.6005 0.3249 0.7105 0.6039 0.3331 Untitled_2::F2 0.6521 0.6532 0.4164 0.6424 0.6486 0.4337 Untitled_2::C10 0.7763 0.7213 0.3961 0.7458 0.7278 0.3832 Untitled_2::C11 0.7306 0.7903 0.3946 0.7020 0.7935 0.4005 Untitled_2::H5 0.6675 0.7880 0.4024 0.6452 0.7874 0.4273 Untitled_2::C12 0.7687 0.8601 0.3836 0.7317 0.8688 0.3826 Untitled_2::C13 0.8592 0.7264 0.3908 0.8205 0.7346 0.3477 Untitled_2::H6 0.8945 0.6740 0.3937 0.8549 0.6828 0.3347 Untitled_2::C14 0.8950 0.7997 0.3815 0.8525 0.8067 0.3357 Untitled_2::H7 0.9579 0.8050 0.3775 0.9127 0.8120 0.3169 Untitled_2::C15 0.8482 0.8643 0.3776 0.8109 0.8738 0.3557 Untitled_2::C16 0.7334 0.9429 0.3763 0.7056 0.9460 0.3899 Untitled_2::C17 0.8736 0.9492 0.3664 0.8322 0.9516 0.3546 Untitled_2::N2 0.8014 0.9984 0.3659 0.7673 0.9950 0.3721 Untitled_2::H8 0.6717 0.9580 0.3775 0.6486 0.9686 0.4050 Untitled_2::H9 0.9327 0.9699 0.3604 0.8890 0.9774 0.3454 Untitled_2::C18 0.7988 0.0867 0.3565 0.7680 0.0780 0.3726 Untitled_2::H10 0.9210 0.2390 0.3226 0.8900 0.2286 0.3327 Untitled_2::C19 0.8678 0.1270 0.3421 0.8356 0.1177 0.3500 Untitled_2::H11 0.9223 0.0953 0.3373 0.8876 0.0863 0.3324 Untitled_2::C20 0.8672 0.2078 0.3340 0.8378 0.1981 0.3504 Untitled_2::C21 0.7285 0.1274 0.3615 0.7034 0.1217 0.3962 Untitled_2::H12 0.6745 0.0962 0.3712 0.6505 0.0928 0.4162 Untitled_2::C22 0.7281 0.2091 0.3541 0.7052 0.2029 0.3961 Untitled_2::H13 0.6738 0.2411 0.3593 0.6521 0.2339 0.4113 Untitled_2::C23 0.7980 0.2489 0.3404 0.7727 0.2415 0.3716 Untitled_2::O3 0.7995 0.3360 0.3328 0.7823 0.3213 0.3643 Untitled_2::C24 0.7212 0.3670 0.3102 0.7174 0.3652 0.3421 Untitled_2::H14 0.6215 0.4282 0.1506 0.6486 0.4576 0.1826 Untitled_2::C25 0.7053 0.3828 0.2327 0.7180 0.4006 0.2694 Untitled_2::H15 0.7483 0.3692 0.1889 0.7710 0.3994 0.2344 Untitled_2::C26 0.6342 0.4163 0.2116 0.6491 0.4336 0.2413 Untitled_2::C27 0.6654 0.3823 0.3671 0.6544 0.3754 0.3919 Untitled_2::H16 0.6769 0.3674 0.4270 0.6573 0.3536 0.4513 Untitled_2::C28 0.5946 0.4169 0.3465 0.5879 0.4119 0.3642 Untitled_2::H17 0.5514 0.4301 0.3912 0.5395 0.4205 0.4041 Untitled_2::C29 0.5795 0.4346 0.2684 0.5810 0.4343 0.2859 Untitled_2::C30 0.5031 0.4741 0.2445 0.5015 0.4588 0.2539 Untitled_2::C31 0.4339 0.4203 0.2616 0.4398 0.3965 0.2663 Untitled_2::C32 0.3646 0.4282 0.2191 0.3723 0.3890 0.2208 Untitled_2::H19 0.3666 0.4357 0.1561 0.3561 0.4188 0.1677 Untitled_2::C34 0.4395 0.3636 0.3194 0.4360 0.3391 0.3290 Untitled_2::H20 0.4934 0.3566 0.3521 0.4792 0.3285 0.3737 Untitled_2::C35 0.3756 0.3164 0.3353 0.3680 0.2975 0.3223 Untitled_2::H21 0.3798 0.2702 0.3789 0.3468 0.2504 0.3585 Untitled_2::C36 0.3059 0.3285 0.2946 0.3294 0.3278 0.2552 Untitled_2::O4 0.2421 0.2697 0.2977 0.2670 0.2892 0.2281 Untitled_2::C37 0.1820 0.2888 0.2370 0.2082 0.3167 0.1803 Untitled_2::H22 0.1140 0.2173 0.0609 0.0986 0.2318 0.0393 Untitled_2::C38 0.1772 0.2417 0.1679 0.1874 0.2667 0.1198 Untitled_2::H23 0.2207 0.1963 0.1578 0.2270 0.2192 0.1050 Untitled_2::C39 0.1175 0.2534 0.1131 0.1144 0.2725 0.0846 Untitled_2::C40 0.1297 0.3519 0.2507 0.1582 0.3770 0.2026 Untitled_2::H24 0.1373 0.3883 0.3021 0.1721 0.4156 0.2516 Untitled_2::C41 0.0690 0.3679 0.1991 0.0863 0.3830 0.1662 Untitled_2::H25 0.0295 0.4167 0.2100 0.0485 0.4291 0.1853 Untitled_2::C44 0.5063 0.4923 0.1572 0.5046 0.4794 0.1662 Untitled_2::H28 0.4522 0.5202 0.1392 0.4471 0.4994 0.1457 Untitled_2::H29 0.5141 0.4384 0.1248 0.5189 0.4281 0.1304 Untitled_2::H30 0.5552 0.5311 0.1456 0.5473 0.5258 0.1538 Untitled_2::C45 0.4934 0.5499 0.2898 0.4777 0.5319 0.3009 Untitled_2::H31 0.4908 0.5374 0.3519 0.4710 0.5180 0.3629 Untitled_2::H32 0.4397 0.5785 0.2715 0.4220 0.5558 0.2800 Untitled_2::H33 0.5429 0.5880 0.2778 0.5245 0.5750 0.2950 Untitled_2::N3 0.8683 0.5208 0.7222 0.8982 0.5397 0.6900 Untitled_2::C43 0.0583 0.3169 0.1279 0.0613 0.3300 0.1086 Untitled_3::C1 0.6992 0.1644 0.0042 0.6523 0.1145 -0.0266 Untitled_3::H1 0.6503 0.2632 0.8418 0.6104 0.2962 0.8920 Untitled_3::C2 0.6556 0.1933 0.9441 0.6112 0.1737 0.9330 Untitled_3::C3 0.6872 0.2383 0.8859 0.6444 0.2434 0.9098 Untitled_3::C4 0.7785 0.1775 0.0107 0.7303 0.1266 -0.0096 Untitled_3::H2 0.8113 0.1563 0.0608 0.8560 0.2198 0.0973 Untitled_3::C5 0.8161 0.2193 0.9506 0.7661 0.1923 0.9594 Untitled_3::H3 0.8792 0.2274 0.9529 0.8264 0.2046 0.9742 Untitled_3::C6 0.7705 0.2508 0.8857 0.7254 0.2500 0.9206 Untitled_3::C7 0.5695 0.1669 0.9534 0.5292 0.1552 0.9348 Untitled_3::C8 0.6454 0.1158 0.0599 0.5973 0.0653 0.0067 Untitled_3::O1 0.5033 0.1863 0.9002 0.4751 0.1867 0.9005 Untitled_3::O2 0.6687 0.0743 0.1334 0.6055 -0.0002 0.0502 Untitled_3::C9 0.8135 0.3000 0.8146 0.8351 0.3633 0.7931 Untitled_3::F1 0.9002 0.2897 0.8201 0.8844 0.3500 0.7304 Untitled_3::F2 0.7870 0.2690 0.7375 0.8684 0.1519 0.6991 Untitled_3::C10 0.7953 0.3917 0.8216 0.8001 0.4441 0.7980 Untitled_3::C11 0.8183 0.4299 0.8899 0.7873 0.4637 0.8800 Untitled_3::H5 0.8501 0.3989 0.9334 0.8464 0.4621 0.9060 Untitled_3::C12 0.7993 0.5075 0.8999 0.7544 0.5411 0.8949 Untitled_3::C13 0.7549 0.4369 0.7606 0.7531 0.4830 0.7426 Untitled_3::H6 0.7376 0.4099 0.7053 0.7472 0.4608 0.6831 Untitled_3::C14 0.7385 0.5176 0.7736 0.7141 0.5524 0.7609 Untitled_3::H7 0.7076 0.5520 0.7301 0.6797 0.5805 0.7154 Untitled_3::C15 0.7628 0.5505 0.8435 0.7199 0.5876 0.8351 Untitled_3::C16 0.8166 0.5594 0.9717 0.7615 0.5851 0.9599 Untitled_3::C17 0.7545 0.6367 0.8718 0.7076 0.6618 0.8684 Untitled_3::N2 0.7919 0.6407 0.9523 0.7338 0.6593 0.9439 Untitled_3::H8 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Untitled_6::C9 0.3704 0.7104 0.7285 0.4241 0.7368 0.7339 Untitled_6::F1 0.3028 0.6556 0.7288 0.3721 0.6759 0.7214 Untitled_6::F2 0.4412 0.6699 0.6985 0.4977 0.7038 0.7152 Untitled_6::C10 0.3853 0.7417 0.8086 0.4189 0.7533 0.8196 Untitled_6::C11 0.3862 0.6954 0.8782 0.4190 0.6945 0.8745 Untitled_6::H5 0.3664 0.6350 0.8787 0.4105 0.6338 0.8571 Untitled_6::C12 0.4134 0.7319 0.9456 0.4407 0.7168 0.9537 Untitled_6::C13 0.4036 0.8189 0.8110 0.3958 0.8341 0.8423 Untitled_6::H6 0.3988 0.8498 0.7609 0.3350 0.8490 0.8311 Untitled_6::C14 0.4320 0.8543 0.8803 0.4323 0.8587 0.9160 Untitled_6::H7 0.4522 0.9145 0.8800 0.4039 0.8960 0.9570 Untitled_6::C15 0.4367 0.8089 0.9455 0.4693 0.7962 0.9579 Untitled_6::C16 0.4250 0.6975 0.0278 0.4638 0.6822 0.0247 Untitled_6::C17 0.4673 0.8318 0.0261 0.5175 0.8025 0.0184 Untitled_6::N2 0.4604 0.7616 0.0771 0.5113 0.7356 0.0639 Untitled_6::H8 0.4102 0.6388 0.0467 0.4509 0.6252 0.0495 Untitled_6::H9 0.4903 0.8886 0.0431 0.5505 0.8528 0.0357 Untitled_6::C18 0.4837 0.7575 0.1613 0.5254 0.7476 0.1442 Untitled_6::H10 0.4769 0.6376 0.3177 0.4846 0.6747 0.3216 Untitled_6::C19 0.4722 0.6895 0.2039 0.5017 0.6949 0.2006 Untitled_6::H11 0.4526 0.6364 0.1752 0.4736 0.6402 0.1854 Untitled_6::C20 0.4856 0.6899 0.2834 0.5089 0.7143 0.2788 Untitled_6::C21 0.5184 0.8224 0.1967 0.5562 0.8197 0.1684 Untitled_6::H12 0.5349 0.8728 0.1618 0.5694 0.8657 0.1280 Untitled_6::C22 0.5316 0.8221 0.2762 0.5635 0.8389 0.2460 Untitled_6::H13 0.5585 0.8722 0.3044 0.5825 0.8968 0.2642 Untitled_6::C23 0.5101 0.7573 0.3195 0.5390 0.7861 0.3016 Untitled_6::O3 0.5112 0.7596 0.4038 0.5386 0.8130 0.3778 Untitled_6::C24 0.4284 0.7690 0.4223 0.4719 0.7918 0.4168 Untitled_6::H14 0.2678 0.6625 0.4695 0.3657 0.6423 0.4788 Untitled_6::C25 0.3836 0.7050 0.4459 0.4568 0.7176 0.4353 Untitled_6::H15 0.4113 0.6492 0.4556 0.4996 0.6709 0.4310 Untitled_6::C26 0.3032 0.7133 0.4570 0.3758 0.7040 0.4664 Untitled_6::C27 0.3948 0.8407 0.4112 0.4140 0.8568 0.4231 Untitled_6::H16 0.4303 0.8900 0.3926 0.4252 0.8984 0.3759 Untitled_6::C28 0.3172 0.8505 0.4234 0.3263 0.8277 0.4276 Untitled_6::H17 0.2907 0.9077 0.4131 0.2866 0.8672 0.3983 Untitled_6::C29 0.2701 0.7882 0.4497 0.3201 0.7429 0.4124 Untitled_6::C30 0.1829 0.8108 0.4703 0.1638 0.7941 0.4808 Untitled_6::C31 0.1202 0.7797 0.4024 0.1018 0.7749 0.4203 Untitled_6::C32 0.0620 0.8305 0.3758 0.0743 0.8519 0.3869 Untitled_6::H19 0.0644 0.8528 0.3163 0.0452 0.8537 0.3309 Untitled_6::C34 0.1222 0.7023 0.3720 0.0977 0.6975 0.3868 Untitled_6::H20 0.1716 0.6651 0.3823 0.1395 0.6537 0.4085 Untitled_6::C35 0.0592 0.6738 0.3270 0.0493 0.6735 0.3275 Untitled_6::H21 0.0634 0.6165 0.2994 0.0597 0.6145 0.3054 Untitled_6::C36 0.9915 0.7188 0.3177 0.9931 0.7291 0.3050 Untitled_6::O4 0.9859 0.7773 0.2536 0.9644 0.7382 0.2332 Untitled_6::C37 0.0162 0.7416 0.1811 -0.0063 0.6983 0.1689 Untitled_6::H22 0.0371 0.5603 0.1000 0.0582 0.5224 0.1164 Untitled_6::C38 0.0099 0.6597 0.1714 0.0039 0.6189 0.1736 Untitled_6::H23 0.9792 0.6252 0.2147 0.9799 0.5850 0.2213 Untitled_6::C39 0.0425 0.6231 0.1074 0.0468 0.5840 0.1159 Untitled_6::C40 0.0526 0.7897 0.1249 0.0125 0.7423 0.1038 Untitled_6::H24 0.0516 0.8526 0.1323 -0.0008 0.8043 0.1011 Untitled_6::C41 0.0897 0.7572 0.0599 0.0535 0.7063 0.0439 Untitled_6::H25 0.1209 0.7937 0.0188 0.0708 0.7391 -0.0073 Untitled_6::C44 0.1872 0.9108 0.4659 0.1862 0.9563 0.3742 Untitled_6::H28 0.1295 0.9384 0.4778 0.1702 0.0148 0.3550 Untitled_6::H29 0.2053 0.9276 0.4076 0.1959 0.9273 0.3190 Untitled_6::H30 0.2305 0.9324 0.5076 0.2357 0.9672 0.4117 Untitled_6::C45 0.1559 0.7741 0.5509 0.1494 0.7397 0.5486 Untitled_6::H31 0.1561 0.7116 0.5443 0.1749 0.6824 0.5367 Untitled_6::H32 0.0975 0.7916 0.5640 0.0871 0.7291 0.5583 Untitled_6::H33 0.1942 0.7905 0.5985 0.1748 0.7578 0.6045 Untitled_6::N3 0.3259 0.0525 0.5918 0.3430 0.0697 0.6364 Untitled_6::C43 0.0855 0.6708 0.0483 0.0748 0.6282 0.0534 H_head 0.3487 0.2345 0.5338 0.3850 0.2307 0.4676 H_tail 0.3239 0.1141 0.5822 0.3390 0.1287 0.6317 Analytic Derivatives: Atom Derivatives fractional Derivatives Cartesian (eV/Ang) ----- -------- -------- -------- -------- -------- -------- Untitled_1::C1 0.0191 -0.0021 0.0252 0.3281 -0.0360 0.4323 Untitled_1::H1 -0.0029 0.0007 -0.0021 -0.0504 0.0119 -0.0367 Untitled_1::C2 0.0102 -0.0173 -0.0101 0.1753 -0.2969 -0.1731 Untitled_1::C3 -0.0190 -0.0048 -0.0410 -0.3256 -0.0822 -0.7047 Untitled_1::C4 -0.0020 -0.0104 -0.0175 -0.0343 -0.1789 -0.3006 Untitled_1::H2 -0.0040 0.0121 0.0004 -0.0691 0.2086 0.0067 Untitled_1::C5 -0.0242 0.0120 -0.0109 -0.4151 0.2061 -0.1864 Untitled_1::H3 0.0010 -0.0043 0.0139 0.0168 -0.0734 0.2392 Untitled_1::C6 0.0167 0.0334 0.0538 0.2869 0.5731 0.9231 Untitled_1::C7 -0.0184 0.0175 0.0071 -0.3167 0.3013 0.1222 Untitled_1::C8 -0.0132 -0.0199 -0.0189 -0.2274 -0.3415 -0.3237 Untitled_1::O1 0.0202 -0.0067 -0.0192 0.3474 -0.1149 -0.3297 Untitled_1::O2 -0.0184 0.0146 0.0289 -0.3163 0.2509 0.4958 Untitled_1::C9 0.0423 0.0035 0.0027 0.7268 0.0600 0.0456 Untitled_1::F1 0.0057 0.0022 0.0043 0.0979 0.0378 0.0731 Untitled_1::F2 -0.0169 -0.0002 -0.0050 -0.2898 -0.0042 -0.0852 Untitled_1::C10 0.0020 0.0071 -0.0158 0.0352 0.1222 -0.2721 Untitled_1::C11 0.0053 0.0053 0.0072 0.0917 0.0915 0.1229 Untitled_1::H5 0.0045 0.0018 -0.0015 0.0776 0.0304 -0.0252 Untitled_1::C12 0.0096 -0.0021 0.0122 0.1643 -0.0356 0.2094 Untitled_1::C13 -0.0128 -0.0045 0.0205 -0.2198 -0.0764 0.3525 Untitled_1::H6 0.0030 -0.0082 -0.0054 0.0514 -0.1405 -0.0921 Untitled_1::C14 -0.0060 0.0051 0.0018 -0.1034 0.0879 0.0310 Untitled_1::H7 -0.0059 -0.0014 0.0032 -0.1009 -0.0241 0.0544 Untitled_1::C15 0.0021 -0.0041 -0.0180 0.0363 -0.0698 -0.3090 Untitled_1::C16 -0.0044 -0.0131 -0.0019 -0.0755 -0.2247 -0.0319 Untitled_1::C17 0.0070 -0.0113 0.0098 0.1201 -0.1945 0.1676 Untitled_1::N2 -0.0103 -0.0113 0.0059 -0.1775 -0.1935 0.1005 Untitled_1::H8 0.0059 0.0037 0.0035 0.1017 0.0630 0.0596 Untitled_1::H9 0.0106 0.0014 -0.0064 0.1824 0.0244 -0.1107 Untitled_1::C18 0.0039 0.0012 -0.0032 0.0670 0.0203 -0.0550 Untitled_1::H10 -0.0028 0.0005 0.0006 -0.0484 0.0092 0.0105 Untitled_1::C19 -0.0022 0.0011 -0.0107 -0.0371 0.0184 -0.1834 Untitled_1::H11 0.0070 0.0054 0.0017 0.1196 0.0934 0.0285 Untitled_1::C20 -0.0017 0.0077 0.0090 -0.0297 0.1324 0.1548 Untitled_1::C21 -0.0066 0.0077 -0.0072 -0.1134 0.1321 -0.1236 Untitled_1::H12 -0.0002 -0.0000 -0.0038 -0.0026 -0.0001 -0.0645 Untitled_1::C22 0.0138 0.0065 0.0040 0.2369 0.1119 0.0688 Untitled_1::H13 0.0102 0.0051 0.0067 0.1760 0.0876 0.1154 Untitled_1::C23 0.0041 -0.0048 0.0057 0.0709 -0.0821 0.0983 Untitled_1::O3 0.0035 -0.0050 -0.0003 0.0593 -0.0865 -0.0047 Untitled_1::C24 0.0171 0.0007 0.0129 0.2943 0.0120 0.2218 Untitled_1::H14 -0.0024 -0.0011 -0.0072 -0.0407 -0.0183 -0.1241 Untitled_1::C25 -0.0008 -0.0042 -0.0030 -0.0134 -0.0714 -0.0517 Untitled_1::H15 -0.0052 -0.0017 -0.0013 -0.0886 -0.0295 -0.0216 Untitled_1::C26 -0.0036 0.0047 0.0027 -0.0614 0.0802 0.0459 Untitled_1::C27 -0.0026 0.0010 0.0088 -0.0441 0.0174 0.1510 Untitled_1::H16 -0.0113 0.0099 0.0037 -0.1948 0.1700 0.0627 Untitled_1::C28 -0.0026 0.0016 0.0009 -0.0445 0.0275 0.0159 Untitled_1::H17 -0.0078 0.0131 -0.0050 -0.1341 0.2255 -0.0858 Untitled_1::C29 -0.0110 0.0037 0.0023 -0.1887 0.0640 0.0397 Untitled_1::C30 0.0032 -0.0032 0.0014 0.0543 -0.0546 0.0236 Untitled_1::C31 0.0083 -0.0097 0.0014 0.1428 -0.1658 0.0243 Untitled_1::C32 -0.0099 0.0043 0.0017 -0.1708 0.0746 0.0285 Untitled_1::H19 0.0047 0.0003 0.0021 0.0800 0.0057 0.0356 Untitled_1::C34 -0.0002 0.0086 0.0077 -0.0032 0.1480 0.1324 Untitled_1::H20 -0.0065 -0.0020 0.0017 -0.1108 -0.0340 0.0298 Untitled_1::C35 -0.0002 0.0034 -0.0259 -0.0043 0.0578 -0.4454 Untitled_1::H21 0.0011 -0.0067 -0.0002 0.0192 -0.1158 -0.0031 Untitled_1::C36 0.0101 0.0001 0.0145 0.1740 0.0009 0.2490 Untitled_1::O4 -0.0005 0.0047 -0.0061 -0.0085 0.0806 -0.1051 Untitled_1::C37 -0.0013 -0.0053 -0.0112 -0.0230 -0.0909 -0.1917 Untitled_1::H22 0.0044 -0.0027 0.0002 0.0754 -0.0461 0.0042 Untitled_1::C38 -0.0007 0.0026 0.0019 -0.0122 0.0438 0.0327 Untitled_1::H23 -0.0073 -0.0044 -0.0012 -0.1258 -0.0757 -0.0200 Untitled_1::C39 0.0010 -0.0046 -0.0011 0.0180 -0.0797 -0.0194 Untitled_1::C40 0.0154 0.0068 0.0062 0.2637 0.1161 0.1064 Untitled_1::H24 -0.0076 -0.0062 -0.0004 -0.1299 -0.1062 -0.0063 Untitled_1::C41 -0.0078 0.0046 -0.0086 -0.1346 0.0791 -0.1483 Untitled_1::H25 0.0056 -0.0086 0.0016 0.0969 -0.1470 0.0271 Untitled_1::C44 -0.0079 -0.0014 0.0072 -0.1349 -0.0244 0.1232 Untitled_1::H28 -0.0075 -0.0139 0.0062 -0.1294 -0.2393 0.1062 Untitled_1::H29 -0.0075 -0.0057 0.0042 -0.1296 -0.0977 0.0718 Untitled_1::H30 0.0027 0.0066 0.0080 0.0459 0.1137 0.1370 Untitled_1::C45 0.0009 0.0015 -0.0055 0.0160 0.0259 -0.0953 Untitled_1::H31 -0.0017 -0.0017 -0.0111 -0.0290 -0.0293 -0.1911 Untitled_1::H32 -0.0018 -0.0006 -0.0040 -0.0306 -0.0106 -0.0690 Untitled_1::H33 -0.0035 0.0082 0.0026 -0.0602 0.1406 0.0449 Untitled_1::N3 0.0019 -0.0102 -0.0144 0.0332 -0.1754 -0.2465 Untitled_1::C43 0.0136 -0.0014 0.0100 0.2327 -0.0233 0.1720 Untitled_2::C1 -0.0022 -0.0064 -0.0050 -0.0371 -0.1091 -0.0857 Untitled_2::H1 -0.0018 0.0040 -0.0013 -0.0314 0.0686 -0.0224 Untitled_2::C2 -0.0031 -0.0016 -0.0068 -0.0526 -0.0276 -0.1165 Untitled_2::C3 0.0021 -0.0034 0.0009 0.0363 -0.0580 0.0162 Untitled_2::C4 -0.0024 0.0082 -0.0054 -0.0415 0.1408 -0.0927 Untitled_2::H2 0.0041 -0.0051 -0.0047 0.0698 -0.0882 -0.0808 Untitled_2::C5 0.0057 0.0041 -0.0049 0.0972 0.0703 -0.0833 Untitled_2::H3 0.0047 0.0040 -0.0048 0.0809 0.0683 -0.0826 Untitled_2::C6 -0.0012 -0.0029 -0.0047 -0.0208 -0.0493 -0.0802 Untitled_2::C7 0.0024 -0.0027 -0.0014 0.0406 -0.0466 -0.0232 Untitled_2::C8 -0.0068 0.0045 -0.0050 -0.1164 0.0777 -0.0851 Untitled_2::O1 -0.0007 0.0043 0.0043 -0.0114 0.0744 0.0736 Untitled_2::O2 0.0004 -0.0061 -0.0004 0.0072 -0.1051 -0.0075 Untitled_2::C9 -0.0002 -0.0013 -0.0002 -0.0038 -0.0226 -0.0041 Untitled_2::F1 -0.0016 0.0053 0.0002 -0.0268 0.0912 0.0035 Untitled_2::F2 -0.0021 0.0017 0.0007 -0.0366 0.0287 0.0117 Untitled_2::C10 -0.0040 -0.0000 0.0020 -0.0694 -0.0007 0.0344 Untitled_2::C11 -0.0030 -0.0045 0.0027 -0.0510 -0.0776 0.0460 Untitled_2::H5 -0.0004 -0.0012 0.0033 -0.0066 -0.0206 0.0571 Untitled_2::C12 0.0049 -0.0024 0.0006 0.0841 -0.0420 0.0109 Untitled_2::C13 -0.0038 0.0006 0.0025 -0.0653 0.0100 0.0423 Untitled_2::H6 -0.0042 -0.0013 -0.0001 -0.0713 -0.0223 -0.0016 Untitled_2::C14 0.0030 0.0054 -0.0032 0.0517 0.0928 -0.0551 Untitled_2::H7 -0.0039 -0.0044 -0.0030 -0.0672 -0.0756 -0.0507 Untitled_2::C15 -0.0098 0.0059 0.0014 -0.1680 0.1011 0.0243 Untitled_2::C16 -0.0089 0.0017 0.0019 -0.1524 0.0299 0.0326 Untitled_2::C17 0.0016 -0.0030 -0.0007 0.0267 -0.0511 -0.0123 Untitled_2::N2 -0.0035 -0.0010 0.0021 -0.0593 -0.0170 0.0354 Untitled_2::H8 0.0006 0.0011 0.0039 0.0111 0.0183 0.0673 Untitled_2::H9 -0.0079 -0.0019 -0.0042 -0.1365 -0.0325 -0.0713 Untitled_2::C18 -0.0027 -0.0017 0.0046 -0.0469 -0.0300 0.0793 Untitled_2::H10 -0.0001 0.0029 -0.0002 -0.0016 0.0495 -0.0039 Untitled_2::C19 0.0010 -0.0013 0.0057 0.0178 -0.0224 0.0983 Untitled_2::H11 -0.0007 0.0031 -0.0022 -0.0112 0.0527 -0.0376 Untitled_2::C20 -0.0011 0.0015 0.0021 -0.0195 0.0251 0.0353 Untitled_2::C21 -0.0011 -0.0003 0.0029 -0.0189 -0.0052 0.0501 Untitled_2::H12 -0.0028 0.0016 -0.0031 -0.0473 0.0270 -0.0526 Untitled_2::C22 0.0016 -0.0004 0.0020 0.0280 -0.0071 0.0336 Untitled_2::H13 0.0031 0.0028 0.0044 0.0525 0.0484 0.0756 Untitled_2::C23 -0.0041 0.0022 0.0044 -0.0700 0.0373 0.0760 Untitled_2::O3 -0.0006 0.0007 0.0029 -0.0097 0.0118 0.0504 Untitled_2::C24 -0.0008 0.0013 0.0041 -0.0139 0.0222 0.0703 Untitled_2::H14 -0.0025 -0.0021 0.0011 -0.0423 -0.0354 0.0183 Untitled_2::C25 -0.0010 -0.0009 0.0045 -0.0171 -0.0154 0.0769 Untitled_2::H15 -0.0020 -0.0031 0.0045 -0.0340 -0.0528 0.0766 Untitled_2::C26 -0.0009 0.0014 0.0021 -0.0147 0.0234 0.0362 Untitled_2::C27 -0.0007 0.0030 0.0024 -0.0122 0.0521 0.0406 Untitled_2::H16 -0.0021 0.0026 0.0002 -0.0362 0.0438 0.0032 Untitled_2::C28 -0.0022 0.0002 0.0024 -0.0370 0.0027 0.0414 Untitled_2::H17 -0.0014 0.0003 0.0018 -0.0238 0.0045 0.0304 Untitled_2::C29 -0.0034 -0.0035 0.0009 -0.0581 -0.0606 0.0153 Untitled_2::C30 -0.0002 0.0064 -0.0083 -0.0043 0.1103 -0.1431 Untitled_2::C31 0.0006 0.0090 -0.0077 0.0102 0.1549 -0.1322 Untitled_2::C32 0.0012 -0.0073 0.0149 0.0206 -0.1254 0.2563 Untitled_2::H19 0.0015 0.0046 -0.0028 0.0264 0.0782 -0.0489 Untitled_2::C34 -0.0038 -0.0057 0.0083 -0.0656 -0.0971 0.1433 Untitled_2::H20 0.0017 0.0010 -0.0030 0.0300 0.0179 -0.0512 Untitled_2::C35 0.0039 0.0080 -0.0088 0.0676 0.1380 -0.1507 Untitled_2::H21 -0.0015 -0.0018 -0.0043 -0.0252 -0.0309 -0.0745 Untitled_2::C36 -0.0065 -0.0026 -0.0097 -0.1114 -0.0448 -0.1658 Untitled_2::O4 0.0038 -0.0094 -0.0022 0.0660 -0.1606 -0.0377 Untitled_2::C37 -0.0123 -0.0064 -0.0079 -0.2113 -0.1099 -0.1348 Untitled_2::H22 0.0000 -0.0071 -0.0023 0.0003 -0.1218 -0.0387 Untitled_2::C38 -0.0057 0.0005 0.0024 -0.0983 0.0081 0.0417 Untitled_2::H23 -0.0060 0.0057 -0.0000 -0.1026 0.0984 -0.0000 Untitled_2::C39 -0.0014 0.0035 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0.0054 -0.0026 0.0619 0.0928 -0.0441 Untitled_5::O3 -0.0074 -0.0023 0.0065 -0.1267 -0.0387 0.1124 Untitled_5::C24 -0.0068 -0.0021 0.0146 -0.1172 -0.0358 0.2508 Untitled_5::H14 0.0224 0.0146 0.0110 0.3852 0.2503 0.1887 Untitled_5::C25 -0.0340 -0.0099 -0.0116 -0.5835 -0.1697 -0.1995 Untitled_5::H15 0.0166 -0.0128 -0.0012 0.2842 -0.2203 -0.0204 Untitled_5::C26 -0.0122 0.0217 -0.0285 -0.2101 0.3730 -0.4888 Untitled_5::C27 -0.0087 0.0218 0.0113 -0.1496 0.3747 0.1932 Untitled_5::H16 0.0292 -0.0015 -0.0026 0.5010 -0.0266 -0.0453 Untitled_5::C28 -0.0006 0.0121 -0.0059 -0.0102 0.2082 -0.1017 Untitled_5::H17 0.0013 0.0060 0.0034 0.0230 0.1025 0.0582 Untitled_5::C29 0.0083 -0.0059 0.0093 0.1432 -0.1011 0.1603 Untitled_5::C30 0.0084 -0.0183 -0.0151 0.1448 -0.3140 -0.2602 Untitled_5::C31 0.0153 0.0082 0.0210 0.2622 0.1405 0.3609 Untitled_5::C32 -0.0209 0.0043 0.0018 -0.3582 0.0734 0.0311 Untitled_5::H19 0.0078 0.0016 0.0099 0.1336 0.0270 0.1706 Untitled_5::C34 -0.0065 0.0078 -0.0314 -0.1118 0.1348 -0.5396 Untitled_5::H20 0.0078 -0.0116 0.0020 0.1332 -0.1999 0.0340 Untitled_5::C35 -0.0291 -0.0141 0.0108 -0.4999 -0.2417 0.1853 Untitled_5::H21 0.0121 0.0065 -0.0074 0.2082 0.1116 -0.1262 Untitled_5::C36 -0.0217 0.0014 0.0254 -0.3722 0.0232 0.4369 Untitled_5::O4 -0.0017 0.0047 0.0055 -0.0287 0.0811 0.0937 Untitled_5::C37 0.0071 0.0079 -0.0046 0.1226 0.1354 -0.0785 Untitled_5::H22 -0.0008 0.0073 -0.0057 -0.0131 0.1255 -0.0978 Untitled_5::C38 0.0009 0.0188 -0.0240 0.0146 0.3223 -0.4119 Untitled_5::H23 -0.0015 -0.0027 0.0031 -0.0262 -0.0467 0.0533 Untitled_5::C39 0.0050 -0.0249 0.0342 0.0855 -0.4268 0.5878 Untitled_5::C40 -0.0213 -0.0078 0.0042 -0.3665 -0.1335 0.0726 Untitled_5::H24 0.0109 -0.0007 -0.0052 0.1867 -0.0123 -0.0895 Untitled_5::C41 -0.0060 -0.0007 -0.0143 -0.1027 -0.0120 -0.2462 Untitled_5::H25 0.0182 -0.0026 0.0108 0.3129 -0.0452 0.1859 Untitled_5::C44 -0.0036 -0.0056 -0.0019 -0.0625 -0.0956 -0.0326 Untitled_5::H28 0.0032 0.0026 -0.0049 0.0543 0.0439 -0.0841 Untitled_5::H29 0.0013 -0.0075 -0.0031 0.0226 -0.1291 -0.0539 Untitled_5::H30 -0.0031 0.0099 0.0067 -0.0531 0.1695 0.1144 Untitled_5::C45 -0.0222 0.0360 0.0120 -0.3812 0.6180 0.2057 Untitled_5::H31 0.0187 -0.0200 -0.0058 0.3213 -0.3440 -0.0996 Untitled_5::H32 0.0142 -0.0183 -0.0142 0.2436 -0.3138 -0.2442 Untitled_5::H33 -0.0155 -0.0045 0.0129 -0.2662 -0.0769 0.2215 Untitled_5::N3 -0.0016 0.0047 0.0124 -0.0276 0.0815 0.2123 Untitled_5::C43 -0.0099 -0.0205 -0.0034 -0.1695 -0.3524 -0.0579 Untitled_6::C1 -0.0128 0.0019 -0.0116 -0.2195 0.0332 -0.1992 Untitled_6::H1 0.0040 -0.0056 -0.0111 0.0693 -0.0955 -0.1915 Untitled_6::C2 -0.0213 0.0110 -0.0144 -0.3666 0.1883 -0.2474 Untitled_6::C3 -0.0061 0.0030 0.0163 -0.1055 0.0515 0.2796 Untitled_6::C4 -0.0336 0.0016 -0.0010 -0.5770 0.0277 -0.0178 Untitled_6::H2 0.0080 -0.0132 0.0038 0.1369 -0.2270 0.0651 Untitled_6::C5 -0.0025 0.0069 -0.0105 -0.0421 0.1182 -0.1801 Untitled_6::H3 0.0005 -0.0024 0.0021 0.0084 -0.0417 0.0352 Untitled_6::C6 -0.0089 -0.0125 -0.0047 -0.1524 -0.2142 -0.0801 Untitled_6::C7 0.1541 0.0542 0.0417 2.6468 0.9300 0.7153 maximum gradient = 2.8951 Untitled_6::C8 0.0618 -0.0574 0.0277 1.0610 -0.9851 0.4762 Untitled_6::O1 -0.1127 -0.0703 -0.0357 -1.9347 -1.2075 -0.6126 Untitled_6::O2 -0.0267 0.0076 -0.0143 -0.4590 0.1308 -0.2457 Untitled_6::C9 0.0019 0.0249 0.0197 0.0328 0.4283 0.3391 Untitled_6::F1 -0.0005 -0.0224 -0.0169 -0.0093 -0.3853 -0.2904 Untitled_6::F2 -0.0022 0.0092 0.0296 -0.0380 0.1573 0.5081 Untitled_6::C10 -0.0909 -0.0041 -0.0212 -1.5618 -0.0697 -0.3649 Untitled_6::C11 -0.0032 0.0086 0.0246 -0.0544 0.1469 0.4224 Untitled_6::H5 0.0266 -0.0001 0.0044 0.4562 -0.0013 0.0759 Untitled_6::C12 0.0113 0.0130 0.0063 0.1944 0.2236 0.1087 Untitled_6::C13 -0.0138 0.0027 0.0048 -0.2370 0.0460 0.0826 Untitled_6::H6 0.0221 0.0083 0.0021 0.3801 0.1427 0.0358 Untitled_6::C14 -0.0084 -0.0048 0.0050 -0.1448 -0.0820 0.0860 Untitled_6::H7 -0.0098 -0.0030 -0.0004 -0.1675 -0.0509 -0.0076 Untitled_6::C15 -0.0039 -0.0329 0.0019 -0.0673 -0.5645 0.0332 Untitled_6::C16 -0.0003 0.0030 -0.0243 -0.0054 0.0511 -0.4174 Untitled_6::C17 0.0015 -0.0009 0.0248 0.0262 -0.0163 0.4252 Untitled_6::N2 0.0058 0.0217 -0.0085 0.1003 0.3730 -0.1465 Untitled_6::H8 0.0093 0.0076 -0.0085 0.1594 0.1299 -0.1465 Untitled_6::H9 -0.0055 0.0027 0.0007 -0.0938 0.0459 0.0115 Untitled_6::C18 0.0009 0.0008 -0.0134 0.0157 0.0141 -0.2294 Untitled_6::H10 0.0088 0.0067 -0.0108 0.1515 0.1143 -0.1863 Untitled_6::C19 0.0022 -0.0013 0.0097 0.0370 -0.0229 0.1667 Untitled_6::H11 0.0038 -0.0006 -0.0063 0.0658 -0.0096 -0.1078 Untitled_6::C20 -0.0025 0.0004 -0.0021 -0.0432 0.0076 -0.0354 Untitled_6::C21 0.0077 -0.0033 0.0102 0.1324 -0.0574 0.1748 Untitled_6::H12 0.0117 0.0055 -0.0091 0.2015 0.0938 -0.1569 Untitled_6::C22 0.0026 0.0050 0.0002 0.0450 0.0865 0.0030 Untitled_6::H13 0.0069 -0.0036 -0.0031 0.1193 -0.0621 -0.0539 Untitled_6::C23 -0.0074 -0.0114 -0.0129 -0.1270 -0.1952 -0.2215 Untitled_6::O3 0.0084 0.0029 0.0133 0.1436 0.0506 0.2290 Untitled_6::C24 -0.0079 -0.0013 -0.0162 -0.1364 -0.0218 -0.2790 Untitled_6::H14 -0.0003 0.0032 -0.0074 -0.0055 0.0557 -0.1273 Untitled_6::C25 0.0017 0.0091 -0.0067 0.0293 0.1558 -0.1149 Untitled_6::H15 -0.0037 0.0026 0.0034 -0.0636 0.0451 0.0579 Untitled_6::C26 0.0018 -0.0067 -0.0002 0.0307 -0.1158 -0.0031 Untitled_6::C27 0.0073 0.0002 0.0089 0.1258 0.0039 0.1520 Untitled_6::H16 0.0005 -0.0045 -0.0033 0.0085 -0.0766 -0.0565 Untitled_6::C28 0.0043 -0.0409 0.0081 0.0734 -0.7030 0.1392 Untitled_6::H17 -0.0044 0.0011 -0.0044 -0.0748 0.0197 -0.0749 Untitled_6::C29 0.0110 -0.0034 -0.0130 0.1887 -0.0584 -0.2226 Untitled_6::C30 -0.0407 -0.0255 -0.0186 -0.6995 -0.4384 -0.3188 Untitled_6::C31 0.0161 0.0268 0.0088 0.2764 0.4609 0.1516 Untitled_6::C32 0.0210 -0.0113 0.0082 0.3610 -0.1939 0.1405 Untitled_6::H19 -0.0004 -0.0068 -0.0274 -0.0070 -0.1162 -0.4709 Untitled_6::C34 0.0092 -0.0240 -0.0022 0.1585 -0.4123 -0.0380 Untitled_6::H20 -0.0054 0.0284 -0.0076 -0.0935 0.4877 -0.1311 Untitled_6::C35 0.0090 -0.0010 0.0132 0.1548 -0.0166 0.2259 Untitled_6::H21 -0.0090 0.0005 -0.0019 -0.1542 0.0091 -0.0331 Untitled_6::C36 -0.0025 0.0078 -0.0269 -0.0430 0.1331 -0.4613 Untitled_6::O4 -0.0036 -0.0018 0.0207 -0.0615 -0.0306 0.3557 Untitled_6::C37 -0.0058 0.0099 -0.0028 -0.0996 0.1695 -0.0475 Untitled_6::H22 -0.0010 -0.0050 0.0070 -0.0169 -0.0850 0.1205 Untitled_6::C38 0.0030 -0.0095 -0.0041 0.0517 -0.1631 -0.0696 Untitled_6::H23 -0.0032 -0.0024 0.0021 -0.0557 -0.0404 0.0361 Untitled_6::C39 0.0014 -0.0006 -0.0037 0.0243 -0.0103 -0.0629 Untitled_6::C40 0.0037 -0.0079 -0.0049 0.0644 -0.1357 -0.0837 Untitled_6::H24 -0.0007 -0.0035 0.0039 -0.0122 -0.0603 0.0661 Untitled_6::C41 -0.0010 -0.0076 0.0027 -0.0173 -0.1312 0.0472 Untitled_6::H25 -0.0003 -0.0051 0.0056 -0.0049 -0.0869 0.0956 Untitled_6::C44 -0.0720 0.0330 -0.0035 -1.2357 0.5664 -0.0604 Untitled_6::H28 -0.0083 0.0095 0.0009 -0.1420 0.1629 0.0154 Untitled_6::H29 0.0326 -0.0303 -0.0058 0.5596 -0.5204 -0.0988 Untitled_6::H30 0.0310 -0.0153 0.0045 0.5320 -0.2619 0.0770 Untitled_6::C45 0.0230 -0.0018 0.0108 0.3946 -0.0316 0.1855 Untitled_6::H31 0.0008 0.0156 -0.0113 0.0144 0.2684 -0.1945 Untitled_6::H32 0.0031 0.0043 0.0013 0.0533 0.0744 0.0230 Untitled_6::H33 0.0006 -0.0002 -0.0079 0.0101 -0.0026 -0.1361 Untitled_6::N3 -0.0155 0.0223 -0.0163 -0.2661 0.3825 -0.2791 Untitled_6::C43 0.0032 0.0017 -0.0038 0.0555 0.0293 -0.0652 H_head 0.0077 0.0004 -0.0076 0.1318 0.0074 -0.1311 H_tail 0.0022 0.0024 0.0022 0.0376 0.0407 0.0383 Atomic partial charges (electron charges): Atom s p d total ----- -------- -------- -------- -------- Untitled_1::C1 0.725 1.522 0.048 2.295 Untitled_1::H1 0.168 0.003 0.000 0.171 Untitled_1::C2 0.689 1.518 0.038 2.245 Untitled_1::C3 0.666 1.416 0.030 2.112 Untitled_1::C4 0.680 1.501 0.038 2.219 Untitled_1::H2 0.167 0.002 0.000 0.169 Untitled_1::C5 0.679 1.418 0.029 2.126 Untitled_1::H3 0.143 0.003 0.000 0.146 Untitled_1::C6 0.674 1.460 0.039 2.173 Untitled_1::C7 0.693 1.402 0.085 2.180 Untitled_1::C8 0.696 1.412 0.089 2.197 Untitled_1::O1 1.275 2.893 0.023 4.191 Untitled_1::O2 1.277 2.895 0.024 4.196 Untitled_1::C9 0.672 1.392 0.061 2.124 Untitled_1::F1 1.473 3.685 0.001 5.158 Untitled_1::F2 1.480 3.729 0.011 5.220 Untitled_1::C10 0.684 1.476 0.033 2.193 Untitled_1::C11 0.671 1.396 0.048 2.115 Untitled_1::H5 0.170 0.002 0.000 0.172 Untitled_1::C12 0.688 1.513 0.037 2.238 Untitled_1::C13 0.702 1.504 0.036 2.242 Untitled_1::H6 0.167 0.002 0.000 0.169 Untitled_1::C14 0.693 1.502 0.033 2.227 Untitled_1::H7 0.168 0.003 0.000 0.171 Untitled_1::C15 0.697 1.527 0.042 2.267 Untitled_1::C16 0.688 1.470 0.040 2.198 Untitled_1::C17 0.686 1.492 0.040 2.218 Untitled_1::N2 0.961 2.213 0.037 3.211 Untitled_1::H8 0.164 0.002 0.000 0.167 Untitled_1::H9 0.164 0.002 0.000 0.166 Untitled_1::C18 0.682 1.476 0.045 2.203 Untitled_1::H10 0.164 0.002 0.000 0.167 Untitled_1::C19 0.693 1.497 0.032 2.222 Untitled_1::H11 0.165 0.002 0.000 0.167 Untitled_1::C20 0.698 1.499 0.032 2.229 Untitled_1::C21 0.697 1.502 0.033 2.232 Untitled_1::H12 0.167 0.002 0.000 0.169 Untitled_1::C22 0.697 1.499 0.032 2.228 Untitled_1::H13 0.165 0.002 0.000 0.168 Untitled_1::C23 0.679 1.435 0.055 2.169 Untitled_1::O3 1.223 2.947 0.018 4.189 Untitled_1::C24 0.680 1.424 0.055 2.159 Untitled_1::H14 0.167 0.002 0.000 0.169 Untitled_1::C25 0.697 1.493 0.032 2.222 Untitled_1::H15 0.162 0.002 0.000 0.165 Untitled_1::C26 0.697 1.480 0.032 2.209 Untitled_1::C27 0.699 1.512 0.033 2.243 Untitled_1::H16 0.170 0.003 0.000 0.173 Untitled_1::C28 0.697 1.487 0.033 2.216 Untitled_1::H17 0.167 0.002 0.000 0.169 Untitled_1::C29 0.687 1.494 0.038 2.219 Untitled_1::C30 0.690 1.413 0.033 2.136 Untitled_1::C31 0.707 1.514 0.041 2.263 Untitled_1::C32 0.704 1.516 0.035 2.255 Untitled_1::H19 0.165 0.002 0.000 0.168 Untitled_1::C34 0.674 1.432 0.038 2.144 Untitled_1::H20 0.168 0.003 0.000 0.170 Untitled_1::C35 0.683 1.492 0.039 2.213 Untitled_1::H21 0.165 0.002 0.000 0.167 Untitled_1::C36 0.660 1.389 0.051 2.099 Untitled_1::O4 1.251 2.869 0.019 4.140 Untitled_1::C37 0.683 1.436 0.050 2.169 Untitled_1::H22 0.164 0.002 0.000 0.167 Untitled_1::C38 0.695 1.499 0.032 2.227 Untitled_1::H23 0.169 0.002 0.000 0.171 Untitled_1::C39 0.694 1.489 0.033 2.216 Untitled_1::C40 0.702 1.496 0.033 2.231 Untitled_1::H24 0.167 0.002 0.000 0.169 Untitled_1::C41 0.695 1.489 0.033 2.216 Untitled_1::H25 0.164 0.002 0.000 0.166 Untitled_1::C44 0.673 1.508 0.026 2.206 Untitled_1::H28 0.164 0.002 0.000 0.166 Untitled_1::H29 0.165 0.002 0.000 0.167 Untitled_1::H30 0.160 0.002 0.000 0.162 Untitled_1::C45 0.679 1.527 0.027 2.233 Untitled_1::H31 0.166 0.002 0.000 0.168 Untitled_1::H32 0.167 0.002 0.000 0.170 Untitled_1::H33 0.160 0.002 0.000 0.163 Untitled_1::N3 0.959 2.170 0.026 3.155 Untitled_1::C43 0.696 1.494 0.033 2.223 Untitled_2::C1 0.700 1.516 0.038 2.254 Untitled_2::H1 0.164 0.002 0.000 0.166 Untitled_2::C2 0.702 1.528 0.039 2.270 Untitled_2::C3 0.696 1.493 0.033 2.222 Untitled_2::C4 0.696 1.489 0.033 2.217 Untitled_2::H2 0.164 0.002 0.000 0.167 Untitled_2::C5 0.697 1.479 0.032 2.207 Untitled_2::H3 0.164 0.002 0.000 0.166 Untitled_2::C6 0.694 1.476 0.035 2.206 Untitled_2::C7 0.696 1.440 0.089 2.225 Untitled_2::C8 0.696 1.436 0.090 2.223 Untitled_2::O1 1.274 2.890 0.023 4.187 Untitled_2::O2 1.280 2.875 0.024 4.179 Untitled_2::C9 0.665 1.309 0.074 2.049 Untitled_2::F1 1.481 3.718 0.010 5.209 Untitled_2::F2 1.480 3.721 0.009 5.210 Untitled_2::C10 0.689 1.488 0.035 2.212 Untitled_2::C11 0.692 1.487 0.032 2.212 Untitled_2::H5 0.165 0.002 0.000 0.167 Untitled_2::C12 0.690 1.505 0.038 2.234 Untitled_2::C13 0.694 1.497 0.033 2.224 Untitled_2::H6 0.165 0.002 0.000 0.167 Untitled_2::C14 0.703 1.512 0.035 2.250 Untitled_2::H7 0.163 0.003 0.000 0.166 Untitled_2::C15 0.699 1.532 0.041 2.273 Untitled_2::C16 0.681 1.481 0.039 2.200 Untitled_2::C17 0.688 1.507 0.042 2.236 Untitled_2::N2 0.965 2.220 0.039 3.224 Untitled_2::H8 0.163 0.002 0.000 0.166 Untitled_2::H9 0.165 0.002 0.000 0.167 Untitled_2::C18 0.684 1.488 0.046 2.218 Untitled_2::H10 0.166 0.002 0.000 0.168 Untitled_2::C19 0.696 1.510 0.033 2.240 Untitled_2::H11 0.166 0.002 0.000 0.169 Untitled_2::C20 0.701 1.517 0.033 2.251 Untitled_2::C21 0.693 1.501 0.033 2.227 Untitled_2::H12 0.164 0.002 0.000 0.167 Untitled_2::C22 0.694 1.506 0.032 2.232 Untitled_2::H13 0.164 0.002 0.000 0.167 Untitled_2::C23 0.688 1.456 0.056 2.200 Untitled_2::O3 1.245 2.919 0.021 4.185 Untitled_2::C24 0.688 1.461 0.055 2.205 Untitled_2::H14 0.166 0.002 0.000 0.168 Untitled_2::C25 0.698 1.504 0.032 2.235 Untitled_2::H15 0.164 0.002 0.000 0.166 Untitled_2::C26 0.696 1.492 0.033 2.221 Untitled_2::C27 0.698 1.514 0.033 2.246 Untitled_2::H16 0.165 0.002 0.000 0.167 Untitled_2::C28 0.698 1.498 0.033 2.229 Untitled_2::H17 0.167 0.002 0.000 0.169 Untitled_2::C29 0.693 1.475 0.036 2.204 Untitled_2::C30 0.656 1.446 0.038 2.140 Untitled_2::C31 0.690 1.442 0.035 2.167 Untitled_2::C32 0.685 1.514 0.031 2.229 Untitled_2::H19 0.164 0.002 0.000 0.166 Untitled_2::C34 0.693 1.481 0.032 2.206 Untitled_2::H20 0.166 0.002 0.000 0.168 Untitled_2::C35 0.692 1.513 0.032 2.237 Untitled_2::H21 0.165 0.002 0.000 0.167 Untitled_2::C36 0.694 1.435 0.060 2.189 Untitled_2::O4 1.245 2.939 0.023 4.207 Untitled_2::C37 0.687 1.457 0.055 2.199 Untitled_2::H22 0.165 0.002 0.000 0.168 Untitled_2::C38 0.695 1.502 0.032 2.230 Untitled_2::H23 0.164 0.002 0.000 0.166 Untitled_2::C39 0.696 1.496 0.032 2.224 Untitled_2::C40 0.693 1.502 0.033 2.228 Untitled_2::H24 0.163 0.002 0.000 0.165 Untitled_2::C41 0.699 1.498 0.033 2.230 Untitled_2::H25 0.168 0.003 0.000 0.170 Untitled_2::C44 0.674 1.495 0.025 2.194 Untitled_2::H28 0.165 0.002 0.000 0.167 Untitled_2::H29 0.164 0.002 0.000 0.166 Untitled_2::H30 0.165 0.002 0.000 0.167 Untitled_2::C45 0.680 1.495 0.026 2.201 Untitled_2::H31 0.166 0.002 0.000 0.168 Untitled_2::H32 0.165 0.002 0.000 0.167 Untitled_2::H33 0.166 0.002 0.000 0.168 Untitled_2::N3 0.964 2.212 0.031 3.207 Untitled_2::C43 0.679 1.457 0.043 2.179 Untitled_3::C1 0.698 1.562 0.042 2.303 Untitled_3::H1 0.145 0.003 0.000 0.148 Untitled_3::C2 0.699 1.533 0.040 2.272 Untitled_3::C3 0.708 1.479 0.032 2.219 Untitled_3::C4 0.697 1.519 0.042 2.258 Untitled_3::H2 0.161 0.002 0.000 0.163 Untitled_3::C5 0.703 1.508 0.034 2.246 Untitled_3::H3 0.167 0.002 0.000 0.169 Untitled_3::C6 0.702 1.495 0.040 2.238 Untitled_3::C7 0.699 1.431 0.086 2.216 Untitled_3::C8 0.683 1.460 0.072 2.215 Untitled_3::O1 1.279 2.873 0.023 4.175 Untitled_3::O2 1.247 2.948 0.019 4.214 Untitled_3::C9 0.671 1.341 0.055 2.066 Untitled_3::F1 1.480 3.720 0.010 5.210 Untitled_3::F2 1.483 3.698 0.006 5.188 Untitled_3::C10 0.693 1.434 0.034 2.161 Untitled_3::C11 0.678 1.514 0.038 2.230 Untitled_3::H5 0.162 0.002 0.000 0.165 Untitled_3::C12 0.698 1.528 0.040 2.267 Untitled_3::C13 0.690 1.480 0.032 2.202 Untitled_3::H6 0.165 0.002 0.000 0.167 Untitled_3::C14 0.696 1.459 0.032 2.187 Untitled_3::H7 0.165 0.002 0.000 0.167 Untitled_3::C15 0.689 1.512 0.038 2.240 Untitled_3::C16 0.694 1.515 0.043 2.251 Untitled_3::C17 0.683 1.471 0.040 2.194 Untitled_3::N2 0.965 2.224 0.039 3.227 Untitled_3::H8 0.166 0.002 0.000 0.169 Untitled_3::H9 0.163 0.002 0.000 0.166 Untitled_3::C18 0.682 1.488 0.046 2.216 Untitled_3::H10 0.163 0.002 0.000 0.166 Untitled_3::C19 0.696 1.503 0.033 2.232 Untitled_3::H11 0.166 0.002 0.000 0.169 Untitled_3::C20 0.699 1.515 0.033 2.247 Untitled_3::C21 0.694 1.508 0.033 2.236 Untitled_3::H12 0.166 0.002 0.000 0.169 Untitled_3::C22 0.694 1.516 0.033 2.243 Untitled_3::H13 0.166 0.002 0.000 0.168 Untitled_3::C23 0.690 1.457 0.056 2.204 Untitled_3::O3 1.249 2.917 0.022 4.188 Untitled_3::C24 0.693 1.478 0.058 2.229 Untitled_3::H14 0.151 0.006 0.000 0.158 Untitled_3::C25 0.701 1.518 0.033 2.252 Untitled_3::H15 0.166 0.003 0.000 0.168 Untitled_3::C26 0.694 1.504 0.040 2.238 Untitled_3::C27 0.705 1.532 0.034 2.271 Untitled_3::H16 0.165 0.003 0.000 0.167 Untitled_3::C28 0.706 1.521 0.035 2.262 Untitled_3::H17 0.171 0.003 0.000 0.174 Untitled_3::C29 0.693 1.476 0.037 2.205 Untitled_3::C30 0.657 1.455 0.038 2.150 Untitled_3::C31 0.697 1.463 0.036 2.196 Untitled_3::C32 0.674 1.473 0.030 2.177 Untitled_3::H19 0.168 0.002 0.000 0.170 Untitled_3::C34 0.701 1.501 0.034 2.236 Untitled_3::H20 0.163 0.002 0.000 0.166 Untitled_3::C35 0.677 1.451 0.035 2.163 Untitled_3::H21 0.168 0.002 0.000 0.171 Untitled_3::C36 0.670 1.471 0.036 2.177 Untitled_3::O4 1.268 2.876 0.019 4.163 Untitled_3::C37 0.694 1.454 0.075 2.223 Untitled_3::H22 0.170 0.003 0.000 0.173 Untitled_3::C38 0.702 1.499 0.032 2.233 Untitled_3::H23 0.164 0.002 0.000 0.166 Untitled_3::C39 0.702 1.521 0.034 2.257 Untitled_3::C40 0.698 1.487 0.030 2.215 Untitled_3::H24 0.167 0.002 0.000 0.170 Untitled_3::C41 0.695 1.489 0.033 2.217 Untitled_3::H25 0.163 0.002 0.000 0.166 Untitled_3::C44 0.685 1.524 0.028 2.237 Untitled_3::H28 0.166 0.002 0.000 0.168 Untitled_3::H29 0.171 0.003 0.000 0.174 Untitled_3::H30 0.167 0.002 0.000 0.169 Untitled_3::C45 0.679 1.520 0.027 2.226 Untitled_3::H31 0.169 0.003 0.000 0.172 Untitled_3::H32 0.165 0.002 0.000 0.167 Untitled_3::H33 0.168 0.002 0.000 0.170 Untitled_3::N3 0.966 2.239 0.034 3.239 Untitled_3::C43 0.679 1.456 0.044 2.179 Untitled_4::C1 0.690 1.500 0.037 2.226 Untitled_4::H1 0.169 0.003 0.000 0.172 Untitled_4::C2 0.712 1.571 0.043 2.327 Untitled_4::C3 0.717 1.529 0.038 2.283 Untitled_4::C4 0.689 1.468 0.031 2.188 Untitled_4::H2 0.165 0.002 0.000 0.168 Untitled_4::C5 0.692 1.461 0.031 2.183 Untitled_4::H3 0.163 0.002 0.000 0.165 Untitled_4::C6 0.692 1.513 0.039 2.244 Untitled_4::C7 0.703 1.479 0.094 2.276 Untitled_4::C8 0.688 1.392 0.081 2.162 Untitled_4::O1 1.279 2.886 0.023 4.188 Untitled_4::O2 1.278 2.862 0.022 4.161 Untitled_4::C9 0.682 1.389 0.056 2.126 Untitled_4::F1 1.479 3.724 0.009 5.212 Untitled_4::F2 1.482 3.715 0.011 5.208 Untitled_4::C10 0.677 1.461 0.034 2.172 Untitled_4::C11 0.697 1.443 0.031 2.171 Untitled_4::H5 0.166 0.002 0.000 0.168 Untitled_4::C12 0.690 1.507 0.038 2.234 Untitled_4::C13 0.656 1.468 0.039 2.163 Untitled_4::H6 0.164 0.003 0.000 0.167 Untitled_4::C14 0.678 1.521 0.034 2.232 Untitled_4::H7 0.165 0.002 0.000 0.168 Untitled_4::C15 0.695 1.514 0.040 2.250 Untitled_4::C16 0.689 1.460 0.040 2.189 Untitled_4::C17 0.692 1.499 0.041 2.232 Untitled_4::N2 0.965 2.220 0.038 3.222 Untitled_4::H8 0.162 0.002 0.000 0.164 Untitled_4::H9 0.164 0.002 0.000 0.167 Untitled_4::C18 0.689 1.494 0.048 2.231 Untitled_4::H10 0.167 0.002 0.000 0.169 Untitled_4::C19 0.694 1.513 0.033 2.239 Untitled_4::H11 0.163 0.002 0.000 0.166 Untitled_4::C20 0.699 1.498 0.034 2.231 Untitled_4::C21 0.701 1.515 0.034 2.250 Untitled_4::H12 0.165 0.002 0.000 0.168 Untitled_4::C22 0.703 1.513 0.034 2.251 Untitled_4::H13 0.167 0.002 0.000 0.170 Untitled_4::C23 0.691 1.491 0.038 2.221 Untitled_4::O3 1.260 2.909 0.021 4.190 Untitled_4::C24 0.669 1.403 0.052 2.124 Untitled_4::H14 0.169 0.002 0.000 0.171 Untitled_4::C25 0.675 1.480 0.033 2.188 Untitled_4::H15 0.171 0.003 0.000 0.174 Untitled_4::C26 0.700 1.482 0.033 2.215 Untitled_4::C27 0.702 1.466 0.031 2.200 Untitled_4::H16 0.165 0.002 0.000 0.168 Untitled_4::C28 0.695 1.494 0.033 2.222 Untitled_4::H17 0.165 0.002 0.000 0.167 Untitled_4::C29 0.697 1.448 0.036 2.182 Untitled_4::C30 0.657 1.448 0.038 2.143 Untitled_4::C31 0.695 1.456 0.037 2.188 Untitled_4::C32 0.688 1.523 0.032 2.244 Untitled_4::H19 0.162 0.002 0.000 0.164 Untitled_4::C34 0.695 1.490 0.033 2.218 Untitled_4::H20 0.167 0.002 0.000 0.169 Untitled_4::C35 0.693 1.520 0.033 2.246 Untitled_4::H21 0.165 0.002 0.000 0.167 Untitled_4::C36 0.692 1.444 0.058 2.194 Untitled_4::O4 1.246 2.944 0.024 4.214 Untitled_4::C37 0.687 1.458 0.057 2.202 Untitled_4::H22 0.162 0.002 0.000 0.165 Untitled_4::C38 0.692 1.501 0.032 2.224 Untitled_4::H23 0.164 0.002 0.000 0.167 Untitled_4::C39 0.696 1.503 0.033 2.232 Untitled_4::C40 0.698 1.516 0.034 2.248 Untitled_4::H24 0.163 0.002 0.000 0.165 Untitled_4::C41 0.701 1.521 0.034 2.256 Untitled_4::H25 0.167 0.002 0.000 0.170 Untitled_4::C44 0.676 1.516 0.026 2.218 Untitled_4::H28 0.167 0.002 0.000 0.170 Untitled_4::H29 0.166 0.002 0.000 0.169 Untitled_4::H30 0.165 0.002 0.000 0.167 Untitled_4::C45 0.679 1.503 0.026 2.208 Untitled_4::H31 0.168 0.002 0.000 0.170 Untitled_4::H32 0.165 0.002 0.000 0.167 Untitled_4::H33 0.167 0.002 0.000 0.169 Untitled_4::N3 0.962 2.229 0.031 3.222 Untitled_4::C43 0.685 1.495 0.048 2.228 Untitled_5::C1 0.708 1.543 0.041 2.291 Untitled_5::H1 0.164 0.002 0.000 0.167 Untitled_5::C2 0.699 1.526 0.039 2.264 Untitled_5::C3 0.698 1.499 0.034 2.231 Untitled_5::C4 0.700 1.507 0.034 2.242 Untitled_5::H2 0.163 0.002 0.000 0.166 Untitled_5::C5 0.699 1.495 0.033 2.228 Untitled_5::H3 0.164 0.002 0.000 0.167 Untitled_5::C6 0.699 1.512 0.037 2.247 Untitled_5::C7 0.696 1.438 0.091 2.224 Untitled_5::C8 0.706 1.482 0.099 2.287 Untitled_5::O1 1.275 2.885 0.024 4.183 Untitled_5::O2 1.284 2.906 0.026 4.216 Untitled_5::C9 0.675 1.353 0.078 2.107 Untitled_5::F1 1.483 3.714 0.008 5.206 Untitled_5::F2 1.481 3.743 0.011 5.235 Untitled_5::C10 0.694 1.525 0.038 2.257 Untitled_5::C11 0.698 1.516 0.035 2.249 Untitled_5::H5 0.167 0.002 0.000 0.169 Untitled_5::C12 0.699 1.533 0.041 2.273 Untitled_5::C13 0.694 1.506 0.033 2.233 Untitled_5::H6 0.167 0.002 0.000 0.169 Untitled_5::C14 0.699 1.510 0.034 2.243 Untitled_5::H7 0.165 0.002 0.000 0.168 Untitled_5::C15 0.700 1.537 0.041 2.279 Untitled_5::C16 0.684 1.506 0.041 2.231 Untitled_5::C17 0.692 1.521 0.043 2.256 Untitled_5::N2 0.970 2.252 0.043 3.265 Untitled_5::H8 0.163 0.002 0.000 0.165 Untitled_5::H9 0.167 0.003 0.000 0.170 Untitled_5::C18 0.691 1.522 0.050 2.264 Untitled_5::H10 0.165 0.002 0.000 0.168 Untitled_5::C19 0.693 1.508 0.033 2.234 Untitled_5::H11 0.164 0.002 0.000 0.167 Untitled_5::C20 0.697 1.519 0.033 2.249 Untitled_5::C21 0.706 1.540 0.037 2.282 Untitled_5::H12 0.169 0.002 0.000 0.172 Untitled_5::C22 0.702 1.547 0.035 2.285 Untitled_5::H13 0.169 0.003 0.000 0.171 Untitled_5::C23 0.693 1.481 0.060 2.233 Untitled_5::O3 1.252 2.938 0.024 4.214 Untitled_5::C24 0.694 1.498 0.060 2.253 Untitled_5::H14 0.163 0.002 0.000 0.165 Untitled_5::C25 0.701 1.501 0.033 2.235 Untitled_5::H15 0.166 0.002 0.000 0.169 Untitled_5::C26 0.699 1.492 0.034 2.225 Untitled_5::C27 0.710 1.526 0.035 2.271 Untitled_5::H16 0.165 0.002 0.000 0.168 Untitled_5::C28 0.678 1.508 0.036 2.222 Untitled_5::H17 0.161 0.002 0.000 0.164 Untitled_5::C29 0.692 1.468 0.037 2.197 Untitled_5::C30 0.692 1.473 0.038 2.202 Untitled_5::C31 0.697 1.445 0.035 2.177 Untitled_5::C32 0.677 1.489 0.036 2.202 Untitled_5::H19 0.161 0.003 0.000 0.164 Untitled_5::C34 0.674 1.454 0.054 2.182 Untitled_5::H20 0.168 0.002 0.000 0.171 Untitled_5::C35 0.681 1.501 0.035 2.217 Untitled_5::H21 0.170 0.003 0.000 0.173 Untitled_5::C36 0.664 1.418 0.035 2.117 Untitled_5::O4 1.253 2.902 0.024 4.179 Untitled_5::C37 0.690 1.467 0.054 2.210 Untitled_5::H22 0.167 0.003 0.000 0.170 Untitled_5::C38 0.699 1.520 0.034 2.252 Untitled_5::H23 0.166 0.002 0.000 0.168 Untitled_5::C39 0.701 1.506 0.033 2.240 Untitled_5::C40 0.695 1.509 0.033 2.237 Untitled_5::H24 0.164 0.002 0.000 0.166 Untitled_5::C41 0.695 1.496 0.032 2.223 Untitled_5::H25 0.161 0.002 0.000 0.164 Untitled_5::C44 0.677 1.530 0.027 2.233 Untitled_5::H28 0.165 0.002 0.000 0.168 Untitled_5::H29 0.165 0.002 0.000 0.167 Untitled_5::H30 0.167 0.002 0.000 0.169 Untitled_5::C45 0.677 1.529 0.027 2.233 Untitled_5::H31 0.165 0.002 0.000 0.167 Untitled_5::H32 0.169 0.002 0.000 0.172 Untitled_5::H33 0.167 0.002 0.000 0.170 Untitled_5::N3 0.964 2.244 0.032 3.241 Untitled_5::C43 0.683 1.479 0.047 2.209 Untitled_6::C1 0.680 1.510 0.034 2.225 Untitled_6::H1 0.163 0.003 0.000 0.166 Untitled_6::C2 0.672 1.488 0.040 2.201 Untitled_6::C3 0.662 1.440 0.032 2.134 Untitled_6::C4 0.672 1.486 0.036 2.194 Untitled_6::H2 0.169 0.002 0.000 0.172 Untitled_6::C5 0.678 1.389 0.051 2.118 Untitled_6::H3 0.170 0.002 0.000 0.173 Untitled_6::C6 0.660 1.419 0.033 2.112 Untitled_6::C7 0.688 1.442 0.084 2.213 Untitled_6::C8 0.691 1.451 0.090 2.233 Untitled_6::O1 1.279 2.849 0.019 4.147 Untitled_6::O2 1.272 2.896 0.022 4.190 Untitled_6::C9 0.671 1.287 0.071 2.029 Untitled_6::F1 1.483 3.731 0.010 5.224 Untitled_6::F2 1.482 3.715 0.009 5.206 Untitled_6::C10 0.687 1.488 0.036 2.211 Untitled_6::C11 0.691 1.453 0.031 2.175 Untitled_6::H5 0.163 0.002 0.000 0.165 Untitled_6::C12 0.683 1.478 0.035 2.196 Untitled_6::C13 0.674 1.508 0.038 2.220 Untitled_6::H6 0.162 0.002 0.000 0.165 Untitled_6::C14 0.682 1.556 0.042 2.280 Untitled_6::H7 0.168 0.003 0.000 0.171 Untitled_6::C15 0.703 1.545 0.043 2.291 Untitled_6::C16 0.679 1.450 0.038 2.167 Untitled_6::C17 0.698 1.526 0.044 2.268 Untitled_6::N2 0.961 2.221 0.037 3.218 Untitled_6::H8 0.162 0.002 0.000 0.164 Untitled_6::H9 0.167 0.003 0.000 0.170 Untitled_6::C18 0.685 1.484 0.047 2.216 Untitled_6::H10 0.166 0.003 0.000 0.168 Untitled_6::C19 0.695 1.511 0.033 2.239 Untitled_6::H11 0.165 0.002 0.000 0.167 Untitled_6::C20 0.698 1.514 0.033 2.245 Untitled_6::C21 0.696 1.512 0.033 2.241 Untitled_6::H12 0.170 0.002 0.000 0.172 Untitled_6::C22 0.699 1.516 0.034 2.250 Untitled_6::H13 0.164 0.002 0.000 0.166 Untitled_6::C23 0.690 1.469 0.056 2.215 Untitled_6::O3 1.249 2.929 0.023 4.202 Untitled_6::C24 0.690 1.461 0.057 2.207 Untitled_6::H14 0.165 0.002 0.000 0.168 Untitled_6::C25 0.701 1.492 0.032 2.225 Untitled_6::H15 0.163 0.002 0.000 0.165 Untitled_6::C26 0.673 1.523 0.038 2.234 Untitled_6::C27 0.676 1.463 0.034 2.173 Untitled_6::H16 0.167 0.002 0.000 0.169 Untitled_6::C28 0.679 1.450 0.034 2.163 Untitled_6::H17 0.165 0.002 0.000 0.167 Untitled_6::C29 0.689 1.400 0.053 2.141 Untitled_6::C30 0.673 1.490 0.036 2.198 Untitled_6::C31 0.671 1.485 0.042 2.197 Untitled_6::C32 0.682 1.464 0.036 2.183 Untitled_6::H19 0.164 0.002 0.000 0.167 Untitled_6::C34 0.702 1.452 0.032 2.187 Untitled_6::H20 0.163 0.002 0.000 0.166 Untitled_6::C35 0.701 1.502 0.033 2.236 Untitled_6::H21 0.163 0.002 0.000 0.165 Untitled_6::C36 0.746 1.292 0.046 2.085 Untitled_6::O4 1.261 2.905 0.026 4.192 Untitled_6::C37 0.696 1.479 0.055 2.230 Untitled_6::H22 0.165 0.003 0.000 0.167 Untitled_6::C38 0.700 1.530 0.035 2.265 Untitled_6::H23 0.166 0.002 0.000 0.168 Untitled_6::C39 0.703 1.518 0.034 2.255 Untitled_6::C40 0.698 1.510 0.033 2.241 Untitled_6::H24 0.162 0.002 0.000 0.165 Untitled_6::C41 0.696 1.502 0.033 2.230 Untitled_6::H25 0.164 0.002 0.000 0.167 Untitled_6::C44 0.676 1.529 0.026 2.231 Untitled_6::H28 0.165 0.002 0.000 0.168 Untitled_6::H29 0.166 0.002 0.000 0.169 Untitled_6::H30 0.168 0.002 0.000 0.171 Untitled_6::C45 0.679 1.520 0.027 2.227 Untitled_6::H31 0.167 0.002 0.000 0.169 Untitled_6::H32 0.165 0.002 0.000 0.168 Untitled_6::H33 0.166 0.002 0.000 0.168 Untitled_6::N3 0.978 2.259 0.029 3.266 Untitled_6::C43 0.686 1.491 0.048 2.225 H_head 0.165 0.002 0.000 0.167 H_tail 0.158 0.004 0.000 0.162 Analysis of the electronic structure: The system is a semiconductor with a direct gap of 0.002 eV. The valence band (#748) maximum is located near (0.00 0.00 0.00), at -0.013 eV with respect to the Fermi level. The conduction band (#749) minimum is located near (0.00 0.00 0.00), at -0.010 eV with respect to the Fermi level. The center of the gap is located at -0.011525 eV with respect to the Fermi level. The Fermi energy is used as the zero of the energy scale. Job completed on Fri 25 July 2025 at 21:54:02 CST after 20398 s (5:39:58) Entire job completed on Fri 25 July 2025 at 21:54:02 CST after 20398 s (5:39:58) and running 1 tasks.