./Job.out output for 1024: Optical_BPADA6FPDA_6_geofrom1019
Status:
finished
[Fri Jul 25 20:31:34 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 0.343 x 0.343 x 0.343 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 18.307219
b 18.307219
c 18.307219
alpha 90.000000
beta 90.000000
gamma 90.000000
Volume 6135.742926 Ang^3
Fractional Coordinates:
Atom Coordinates
----- -------- -------- --------
BPADA_6FPDA_unit_1::C1 0.9583 0.1681 0.3569
BPADA_6FPDA_unit_1::H1 0.8847 0.3331 0.4017
BPADA_6FPDA_unit_1::C2 0.9406 0.2294 0.3981
BPADA_6FPDA_unit_1::C3 0.9012 0.2870 0.3679
BPADA_6FPDA_unit_1::C4 0.9413 0.1630 0.2834
BPADA_6FPDA_unit_1::H2 0.9598 0.1168 0.2505
BPADA_6FPDA_unit_1::C5 0.9162 0.2272 0.2513
BPADA_6FPDA_unit_1::C6 0.8901 0.2864 0.2926
BPADA_6FPDA_unit_1::H3 0.8681 0.3347 0.2652
BPADA_6FPDA_unit_1::C7 0.9807 0.2244 0.4678
BPADA_6FPDA_unit_1::C8 0.0145 0.1254 0.3964
BPADA_6FPDA_unit_1::O1 0.9820 0.2687 0.5194
BPADA_6FPDA_unit_1::O2 0.0511 0.0742 0.3727
BPADA_6FPDA_unit_1::O3 0.9328 0.2377 0.1781
BPADA_6FPDA_unit_1::C9 0.0086 0.2373 0.1657
BPADA_6FPDA_unit_1::H4 0.1759 0.1996 0.2340
BPADA_6FPDA_unit_1::C10 0.0627 0.2152 0.2145
BPADA_6FPDA_unit_1::H5 0.0508 0.1976 0.2693
BPADA_6FPDA_unit_1::C11 0.1358 0.2193 0.1947
BPADA_6FPDA_unit_1::C12 0.0294 0.2711 0.1011
BPADA_6FPDA_unit_1::H6 0.9866 0.2967 0.0694
BPADA_6FPDA_unit_1::C13 0.1023 0.2771 0.0829
BPADA_6FPDA_unit_1::H7 0.1163 0.3066 0.0337
BPADA_6FPDA_unit_1::C14 0.1576 0.2479 0.1275
BPADA_6FPDA_unit_1::C15 0.2368 0.2492 0.1036
BPADA_6FPDA_unit_1::C16 0.2580 0.1766 0.0666
BPADA_6FPDA_unit_1::H8 0.3616 0.0288 0.1098
BPADA_6FPDA_unit_1::C17 0.2981 0.1272 0.1068
BPADA_6FPDA_unit_1::H9 0.3086 0.1416 0.1627
BPADA_6FPDA_unit_1::C18 0.3236 0.0617 0.0792
BPADA_6FPDA_unit_1::C19 0.2431 0.1550 0.9948
BPADA_6FPDA_unit_1::H10 0.2141 0.1911 0.9579
BPADA_6FPDA_unit_1::C20 0.2609 0.0857 0.9682
BPADA_6FPDA_unit_1::H11 0.2459 0.0705 0.9130
BPADA_6FPDA_unit_1::C21 0.2990 0.0367 0.0125
BPADA_6FPDA_unit_1::O4 0.3201 0.9651 -0.0060
BPADA_6FPDA_unit_1::C22 0.2716 0.9092 0.9806
BPADA_6FPDA_unit_1::H12 0.2681 0.7236 0.0134
BPADA_6FPDA_unit_1::C23 0.2951 0.8380 0.0001
BPADA_6FPDA_unit_1::H13 0.3490 0.8323 0.0247
BPADA_6FPDA_unit_1::C24 0.2510 0.7764 -0.0077
BPADA_6FPDA_unit_1::C25 0.2036 0.9176 0.9469
BPADA_6FPDA_unit_1::H14 0.1813 0.9694 0.9295
BPADA_6FPDA_unit_1::C26 0.1643 0.8544 0.9336
BPADA_6FPDA_unit_1::C27 0.1849 0.7849 0.9559
BPADA_6FPDA_unit_1::C28 0.2866 0.2656 0.1693
BPADA_6FPDA_unit_1::C29 0.2499 0.3114 0.0510
BPADA_6FPDA_unit_1::C30 0.1034 0.8468 0.8820
BPADA_6FPDA_unit_1::C31 0.1352 0.7304 0.9218
BPADA_6FPDA_unit_1::N2 0.0830 0.7719 0.8798
BPADA_6FPDA_unit_1::H15 0.2773 0.3221 0.1874
BPADA_6FPDA_unit_1::H16 0.3438 0.2599 0.1518
BPADA_6FPDA_unit_1::H17 0.2776 0.2293 0.2159
BPADA_6FPDA_unit_1::H18 0.2221 0.3023 0.9990
BPADA_6FPDA_unit_1::H19 0.3085 0.3147 0.0403
BPADA_6FPDA_unit_1::H20 0.2309 0.3633 0.0738
BPADA_6FPDA_unit_1::O5 0.1396 0.6639 0.9239
BPADA_6FPDA_unit_1::O6 0.0797 0.8949 0.8424
BPADA_6FPDA_unit_1::C32 0.0187 0.7467 0.8436
BPADA_6FPDA_unit_1::H21 0.8558 0.8185 0.7962
BPADA_6FPDA_unit_1::C33 0.9636 0.7975 0.8280
BPADA_6FPDA_unit_1::H22 0.9726 0.8554 0.8357
BPADA_6FPDA_unit_1::C34 0.8953 0.7754 0.8053
BPADA_6FPDA_unit_1::C35 0.0048 0.6737 0.8253
BPADA_6FPDA_unit_1::H23 0.0469 0.6323 0.8332
BPADA_6FPDA_unit_1::C36 0.9349 0.6521 0.8018
BPADA_6FPDA_unit_1::H24 0.9274 0.5943 0.7898
BPADA_6FPDA_unit_1::C37 0.8762 0.7016 0.7970
BPADA_6FPDA_unit_1::C38 0.7944 0.6852 0.7783
BPADA_6FPDA_unit_1::C39 0.7836 0.7025 0.6974
BPADA_6FPDA_unit_1::H25 0.7605 0.8484 0.5842
BPADA_6FPDA_unit_1::C40 0.7741 0.7744 0.6738
BPADA_6FPDA_unit_1::H26 0.7709 0.8197 0.7117
BPADA_6FPDA_unit_1::C41 0.7685 0.7918 0.6006
BPADA_6FPDA_unit_1::C42 0.7868 0.6475 0.6445
BPADA_6FPDA_unit_1::H27 0.7937 0.5903 0.6583
BPADA_6FPDA_unit_1::C43 0.7808 0.6634 0.5710
BPADA_6FPDA_unit_1::H28 0.7837 0.6200 0.5306
BPADA_6FPDA_unit_1::C44 0.7729 0.7359 0.5483
BPADA_6FPDA_unit_1::C45 0.7657 0.6048 0.7912
BPADA_6FPDA_unit_1::C46 0.7409 0.7325 0.8272
BPADA_6FPDA_unit_1::F1 0.6700 0.7179 0.8090
BPADA_6FPDA_unit_1::F2 0.7485 0.7194 0.8995
BPADA_6FPDA_unit_1::F3 0.7469 0.8069 0.8210
BPADA_6FPDA_unit_1::F4 0.8143 0.5532 0.7679
BPADA_6FPDA_unit_1::F5 0.7513 0.5883 0.8627
BPADA_6FPDA_unit_1::F6 0.7024 0.5918 0.7549
BPADA_6FPDA_unit_1::N3 0.0228 0.1603 0.4635
BPADA_6FPDA_unit_2::C1 0.7929 0.8229 0.3714
BPADA_6FPDA_unit_2::H1 0.8456 0.6793 0.2658
BPADA_6FPDA_unit_2::C2 0.8124 0.7517 0.3538
BPADA_6FPDA_unit_2::C3 0.8305 0.7343 0.2826
BPADA_6FPDA_unit_2::C4 0.7939 0.8807 0.3233
BPADA_6FPDA_unit_2::H2 0.7808 0.9341 0.3446
BPADA_6FPDA_unit_2::C5 0.8118 0.8632 0.2510
BPADA_6FPDA_unit_2::C6 0.8262 0.7905 0.2324
BPADA_6FPDA_unit_2::H3 0.8338 0.7820 0.1748
BPADA_6FPDA_unit_2::C7 0.8021 0.7051 0.4178
BPADA_6FPDA_unit_2::C8 0.7664 0.8246 0.4466
BPADA_6FPDA_unit_2::O1 0.8128 0.6393 0.4231
BPADA_6FPDA_unit_2::O2 0.7405 0.8765 0.4793
BPADA_6FPDA_unit_2::O3 0.8188 0.9081 0.1922
BPADA_6FPDA_unit_2::C9 0.7816 0.9729 0.1821
BPADA_6FPDA_unit_2::H4 0.7448 0.0833 0.0390
BPADA_6FPDA_unit_2::C10 0.7799 -0.0003 0.1114
BPADA_6FPDA_unit_2::H5 0.8072 -0.0318 0.0696
BPADA_6FPDA_unit_2::C11 0.7456 0.0654 0.0953
BPADA_6FPDA_unit_2::C12 0.7473 0.0126 0.2364
BPADA_6FPDA_unit_2::H6 0.7406 0.9941 0.2918
BPADA_6FPDA_unit_2::C13 0.7173 0.0799 0.2195
BPADA_6FPDA_unit_2::H7 0.6909 0.1072 0.2644
BPADA_6FPDA_unit_2::C14 0.7140 0.1087 0.1488
BPADA_6FPDA_unit_2::C15 0.6600 0.1710 0.1330
BPADA_6FPDA_unit_2::C16 0.6624 0.2333 0.1895
BPADA_6FPDA_unit_2::H8 0.6111 0.2654 0.3650
BPADA_6FPDA_unit_2::C17 0.6300 0.2235 0.2579
BPADA_6FPDA_unit_2::H9 0.6043 0.1719 0.2720
BPADA_6FPDA_unit_2::C18 0.6308 0.2777 0.3112
BPADA_6FPDA_unit_2::C19 0.6895 0.3033 0.1731
BPADA_6FPDA_unit_2::H10 0.7103 0.3182 0.1194
BPADA_6FPDA_unit_2::C20 0.6849 0.3593 0.2242
BPADA_6FPDA_unit_2::H11 0.6990 0.4146 0.2095
BPADA_6FPDA_unit_2::C21 0.6579 0.3460 0.2942
BPADA_6FPDA_unit_2::O4 0.6586 0.4019 0.3475
BPADA_6FPDA_unit_2::C22 0.5918 0.4311 0.3653
BPADA_6FPDA_unit_2::H12 0.4087 0.3930 0.3631
BPADA_6FPDA_unit_2::C23 0.5268 0.3904 0.3661
BPADA_6FPDA_unit_2::H13 0.5287 0.3315 0.3600
BPADA_6FPDA_unit_2::C24 0.4590 0.4250 0.3676
BPADA_6FPDA_unit_2::C25 0.5912 0.5067 0.3767
BPADA_6FPDA_unit_2::H14 0.6424 0.5373 0.3783
BPADA_6FPDA_unit_2::C26 0.5233 0.5402 0.3764
BPADA_6FPDA_unit_2::C27 0.4582 0.5011 0.3694
BPADA_6FPDA_unit_2::C28 0.5871 0.1273 0.1363
BPADA_6FPDA_unit_2::C29 0.6603 0.2045 0.0578
BPADA_6FPDA_unit_2::C30 0.5066 0.6191 0.3709
BPADA_6FPDA_unit_2::C31 0.3985 0.5531 0.3555
BPADA_6FPDA_unit_2::N2 0.4316 0.6249 0.3536
BPADA_6FPDA_unit_2::H15 0.5932 0.0797 0.1003
BPADA_6FPDA_unit_2::H16 0.5402 0.1592 0.1193
BPADA_6FPDA_unit_2::H17 0.5812 0.1062 0.1908
BPADA_6FPDA_unit_2::H18 0.7025 0.2440 0.0452
BPADA_6FPDA_unit_2::H19 0.6066 0.2290 0.0504
BPADA_6FPDA_unit_2::H20 0.6644 0.1597 0.0200
BPADA_6FPDA_unit_2::O5 0.3340 0.5393 0.3447
BPADA_6FPDA_unit_2::O6 0.5500 0.6698 0.3783
BPADA_6FPDA_unit_2::C32 0.3967 0.6898 0.3301
BPADA_6FPDA_unit_2::H21 0.4290 0.8643 0.2736
BPADA_6FPDA_unit_2::C33 0.4338 0.7551 0.3127
BPADA_6FPDA_unit_2::H22 0.4922 0.7597 0.3208
BPADA_6FPDA_unit_2::C34 0.3967 0.8164 0.2863
BPADA_6FPDA_unit_2::C35 0.3210 0.6906 0.3224
BPADA_6FPDA_unit_2::H23 0.2884 0.6429 0.3354
BPADA_6FPDA_unit_2::C36 0.2858 0.7529 0.2982
BPADA_6FPDA_unit_2::H24 0.2276 0.7478 0.2957
BPADA_6FPDA_unit_2::C37 0.3208 0.8173 0.2788
BPADA_6FPDA_unit_2::C38 0.2757 0.8848 0.2563
BPADA_6FPDA_unit_2::C39 0.2727 0.9436 0.3152
BPADA_6FPDA_unit_2::H25 0.1734 0.0882 0.3770
BPADA_6FPDA_unit_2::C40 0.2162 -0.0050 0.3207
BPADA_6FPDA_unit_2::H26 0.1678 -0.0072 0.2865
BPADA_6FPDA_unit_2::C41 0.2195 0.0511 0.3716
BPADA_6FPDA_unit_2::C42 0.3315 0.9494 0.3629
BPADA_6FPDA_unit_2::H27 0.3747 0.9087 0.3631
BPADA_6FPDA_unit_2::C43 0.3369 0.0059 0.4122
BPADA_6FPDA_unit_2::H28 0.3833 0.0084 0.4490
BPADA_6FPDA_unit_2::C44 0.2810 0.0579 0.4166
BPADA_6FPDA_unit_2::C45 0.3059 0.9202 0.1870
BPADA_6FPDA_unit_2::C46 0.1984 0.8601 0.2363
BPADA_6FPDA_unit_2::F1 0.1525 0.9094 0.2063
BPADA_6FPDA_unit_2::F2 0.2009 0.8035 0.1873
BPADA_6FPDA_unit_2::F3 0.1660 0.8394 0.3002
BPADA_6FPDA_unit_2::F4 0.3168 0.8708 0.1331
BPADA_6FPDA_unit_2::F5 0.2591 -0.0285 0.1614
BPADA_6FPDA_unit_2::F6 0.3712 0.9520 0.1990
BPADA_6FPDA_unit_2::N3 0.7750 0.7525 0.4737
BPADA_6FPDA_unit_3::C1 0.3033 0.1507 0.5868
BPADA_6FPDA_unit_3::H1 0.1557 0.2638 0.5895
BPADA_6FPDA_unit_3::C2 0.2448 0.1905 0.5603
BPADA_6FPDA_unit_3::C3 0.2003 0.2293 0.6080
BPADA_6FPDA_unit_3::C4 0.3181 0.1396 0.6592
BPADA_6FPDA_unit_3::H2 0.3625 0.1044 0.6762
BPADA_6FPDA_unit_3::C5 0.2646 0.1666 0.7059
BPADA_6FPDA_unit_3::C6 0.2105 0.2159 0.6821
BPADA_6FPDA_unit_3::H3 0.1736 0.2402 0.7213
BPADA_6FPDA_unit_3::C7 0.2351 0.1701 0.4831
BPADA_6FPDA_unit_3::C8 0.3359 0.1074 0.5292
BPADA_6FPDA_unit_3::O1 0.1932 0.1952 0.4370
BPADA_6FPDA_unit_3::O2 0.3936 0.0737 0.5328
BPADA_6FPDA_unit_3::O3 0.2596 0.1385 0.7757
BPADA_6FPDA_unit_3::C9 0.3102 0.0836 0.7924
BPADA_6FPDA_unit_3::H4 0.4798 0.0693 0.8589
BPADA_6FPDA_unit_3::C10 0.3776 0.1064 0.8173
BPADA_6FPDA_unit_3::H5 0.3903 0.1642 0.8222
BPADA_6FPDA_unit_3::C11 0.4279 0.0535 0.8352
BPADA_6FPDA_unit_3::C12 0.2924 0.0100 0.7856
BPADA_6FPDA_unit_3::H6 0.2381 -0.0086 0.7720
BPADA_6FPDA_unit_3::C13 0.3467 0.9581 0.7968
BPADA_6FPDA_unit_3::H7 0.3335 0.9006 0.7887
BPADA_6FPDA_unit_3::C14 0.4159 -0.0200 0.8192
BPADA_6FPDA_unit_3::C15 0.4786 0.9278 0.8300
BPADA_6FPDA_unit_3::C16 0.5494 0.9602 0.7930
BPADA_6FPDA_unit_3::H8 0.6086 0.1140 0.7025
BPADA_6FPDA_unit_3::C17 0.5494 0.0253 0.7515
BPADA_6FPDA_unit_3::H9 0.4987 0.0519 0.7365
BPADA_6FPDA_unit_3::C18 0.6129 0.0608 0.7291
BPADA_6FPDA_unit_3::C19 0.6178 0.9254 0.7942
BPADA_6FPDA_unit_3::H10 0.6225 0.8705 0.8168
BPADA_6FPDA_unit_3::C20 0.6825 0.9581 0.7681
BPADA_6FPDA_unit_3::H11 0.7327 0.9263 0.7700
BPADA_6FPDA_unit_3::C21 0.6815 0.0301 0.7422
BPADA_6FPDA_unit_3::O4 0.7421 0.0736 0.7204
BPADA_6FPDA_unit_3::C22 0.8008 0.0939 0.7638
BPADA_6FPDA_unit_3::H12 0.8939 0.0373 0.9156
BPADA_6FPDA_unit_3::C23 0.8226 0.0500 0.8218
BPADA_6FPDA_unit_3::H13 0.7955 0.9981 0.8289
BPADA_6FPDA_unit_3::C24 0.8795 0.0696 0.8677
BPADA_6FPDA_unit_3::C25 0.8416 0.1585 0.7486
BPADA_6FPDA_unit_3::H14 0.8271 0.1928 0.7023
BPADA_6FPDA_unit_3::C26 0.9026 0.1753 0.7919
BPADA_6FPDA_unit_3::C27 0.9235 0.1280 0.8479
BPADA_6FPDA_unit_3::C28 0.4614 0.8546 0.7966
BPADA_6FPDA_unit_3::C29 0.4748 0.9113 0.9133
BPADA_6FPDA_unit_3::C30 0.9618 0.2319 0.7857
BPADA_6FPDA_unit_3::C31 0.0023 0.1363 0.8544
BPADA_6FPDA_unit_3::N2 0.0208 0.2080 0.8334
BPADA_6FPDA_unit_3::H15 0.4147 0.8289 0.8244
BPADA_6FPDA_unit_3::H16 0.5078 0.8185 0.8064
BPADA_6FPDA_unit_3::H17 0.4492 0.8581 0.7385
BPADA_6FPDA_unit_3::H18 0.4666 0.9606 0.9459
BPADA_6FPDA_unit_3::H19 0.5201 0.8776 0.9336
BPADA_6FPDA_unit_3::H20 0.4244 0.8794 0.9207
BPADA_6FPDA_unit_3::O5 -0.0146 -0.0090 0.9641
BPADA_6FPDA_unit_3::O6 0.9666 0.2869 0.7487
BPADA_6FPDA_unit_3::C32 0.0845 0.2518 0.8516
BPADA_6FPDA_unit_3::H21 0.2691 0.2447 0.8382
BPADA_6FPDA_unit_3::C33 0.1554 0.2282 0.8393
BPADA_6FPDA_unit_3::H22 0.1659 0.1765 0.8133
BPADA_6FPDA_unit_3::C34 0.2176 0.2692 0.8548
BPADA_6FPDA_unit_3::C35 0.0794 0.3214 0.8822
BPADA_6FPDA_unit_3::H23 0.0274 0.3467 0.8926
BPADA_6FPDA_unit_3::C36 0.1421 0.3621 0.8999
BPADA_6FPDA_unit_3::H24 0.1319 0.4153 0.9237
BPADA_6FPDA_unit_3::C37 0.2148 0.3376 0.8888
BPADA_6FPDA_unit_3::C38 0.2897 0.3823 0.8992
BPADA_6FPDA_unit_3::C39 0.3608 0.3337 0.9170
BPADA_6FPDA_unit_3::H25 0.5478 0.3395 0.9433
BPADA_6FPDA_unit_3::C40 0.4321 0.3608 0.9297
BPADA_6FPDA_unit_3::H26 0.4430 0.4192 0.9315
BPADA_6FPDA_unit_3::C41 0.4938 0.3148 0.9385
BPADA_6FPDA_unit_3::C42 0.3557 0.2583 0.9278
BPADA_6FPDA_unit_3::H27 0.3042 0.2303 0.9320
BPADA_6FPDA_unit_3::C43 0.4147 0.2125 0.9383
BPADA_6FPDA_unit_3::H28 0.4027 0.1554 0.9465
BPADA_6FPDA_unit_3::C44 0.4864 0.2384 0.9376
BPADA_6FPDA_unit_3::C45 0.2945 0.4217 0.8230
BPADA_6FPDA_unit_3::C46 0.2877 0.4479 -0.0425
BPADA_6FPDA_unit_3::F1 0.2197 0.4617 0.9838
BPADA_6FPDA_unit_3::F2 0.3315 0.4364 0.0162
BPADA_6FPDA_unit_3::F3 0.3124 0.5126 -0.0708
BPADA_6FPDA_unit_3::F4 0.2425 0.4748 0.8179
BPADA_6FPDA_unit_3::F5 0.3599 0.4530 0.8102
BPADA_6FPDA_unit_3::F6 0.2812 0.3751 0.7661
BPADA_6FPDA_unit_3::N3 0.2853 0.1109 0.4711
BPADA_6FPDA_unit_4::C1 0.6475 0.1080 0.9208
BPADA_6FPDA_unit_4::H1 0.5525 0.9656 0.9922
BPADA_6FPDA_unit_4::C2 0.5902 0.0668 0.9488
BPADA_6FPDA_unit_4::C3 0.5971 0.9942 0.9670
BPADA_6FPDA_unit_4::C4 0.7174 0.0769 0.9218
BPADA_6FPDA_unit_4::H2 0.7653 0.1110 0.9146
BPADA_6FPDA_unit_4::C5 0.7238 0.0005 0.9384
BPADA_6FPDA_unit_4::C6 0.6615 0.9590 0.9510
BPADA_6FPDA_unit_4::H3 0.6652 0.9001 0.9527
BPADA_6FPDA_unit_4::C7 0.5285 0.1130 0.9665
BPADA_6FPDA_unit_4::C8 0.6182 0.1854 0.9120
BPADA_6FPDA_unit_4::O1 0.4760 0.0948 0.0042
BPADA_6FPDA_unit_4::O2 0.6499 0.2403 0.8918
BPADA_6FPDA_unit_4::O3 0.7911 -0.0325 0.9434
BPADA_6FPDA_unit_4::C9 0.8052 0.8977 -0.0250
BPADA_6FPDA_unit_4::H4 0.7459 0.7661 0.0901
BPADA_6FPDA_unit_4::C10 0.7595 0.8585 0.0221
BPADA_6FPDA_unit_4::H5 0.7066 0.8784 0.0398
BPADA_6FPDA_unit_4::C11 0.7842 0.7939 0.0542
BPADA_6FPDA_unit_4::C12 0.8763 0.8725 0.9641
BPADA_6FPDA_unit_4::H6 0.9162 0.9066 0.9359
BPADA_6FPDA_unit_4::C13 0.9001 0.8087 -0.0021
BPADA_6FPDA_unit_4::H7 0.9563 0.7909 -0.0115
BPADA_6FPDA_unit_4::C14 0.8550 0.7673 0.0435
BPADA_6FPDA_unit_4::C15 0.8833 0.6974 0.0802
BPADA_6FPDA_unit_4::C16 0.9200 0.6478 0.0244
BPADA_6FPDA_unit_4::H8 0.0798 0.5620 0.9779
BPADA_6FPDA_unit_4::C17 0.9939 0.6284 0.0258
BPADA_6FPDA_unit_4::H9 0.0316 0.6514 0.0654
BPADA_6FPDA_unit_4::C18 0.0219 0.5755 0.9787
BPADA_6FPDA_unit_4::C19 0.8753 0.6161 0.9720
BPADA_6FPDA_unit_4::H10 0.8183 0.6322 0.9680
BPADA_6FPDA_unit_4::C20 0.9018 0.5628 0.9263
BPADA_6FPDA_unit_4::H11 0.8653 0.5390 0.8866
BPADA_6FPDA_unit_4::C21 0.9743 0.5407 0.9319
BPADA_6FPDA_unit_4::O4 0.0019 0.4840 0.8886
BPADA_6FPDA_unit_4::C22 0.9465 0.4457 0.8550
BPADA_6FPDA_unit_4::H12 0.7837 0.3632 0.8974
BPADA_6FPDA_unit_4::C23 0.8900 0.4167 0.8983
BPADA_6FPDA_unit_4::H13 0.8934 0.4213 0.9573
BPADA_6FPDA_unit_4::C24 0.8289 0.3864 0.8661
BPADA_6FPDA_unit_4::C25 0.9469 0.4419 0.7790
BPADA_6FPDA_unit_4::H14 0.9936 0.4611 0.7475
BPADA_6FPDA_unit_4::C26 0.8855 0.4110 0.7480
BPADA_6FPDA_unit_4::C27 0.8285 0.3852 0.7907
BPADA_6FPDA_unit_4::C28 0.8206 0.6539 0.1146
BPADA_6FPDA_unit_4::C29 0.9410 0.7117 0.1384
BPADA_6FPDA_unit_4::C30 0.8692 0.3935 0.6706
BPADA_6FPDA_unit_4::C31 0.7758 0.3481 0.7448
BPADA_6FPDA_unit_4::N2 0.8017 0.3534 0.6721
BPADA_6FPDA_unit_4::H15 0.7931 0.6830 0.1591
BPADA_6FPDA_unit_4::H16 0.8433 0.6036 0.1373
BPADA_6FPDA_unit_4::H17 0.7783 0.6395 0.0747
BPADA_6FPDA_unit_4::H18 0.9905 0.7321 0.1123
BPADA_6FPDA_unit_4::H19 0.9544 0.6607 0.1675
BPADA_6FPDA_unit_4::H20 0.9253 0.7515 0.1792
BPADA_6FPDA_unit_4::O5 0.7225 0.3152 0.7668
BPADA_6FPDA_unit_4::O6 0.9045 0.4083 0.6164
BPADA_6FPDA_unit_4::C32 0.7826 0.3012 0.6186
BPADA_6FPDA_unit_4::H21 0.8199 0.2474 0.4476
BPADA_6FPDA_unit_4::C33 0.8087 0.3043 0.5470
BPADA_6FPDA_unit_4::H22 0.8396 0.3511 0.5271
BPADA_6FPDA_unit_4::C34 0.8007 0.2432 0.5031
BPADA_6FPDA_unit_4::C35 0.7454 0.2391 0.6419
BPADA_6FPDA_unit_4::H23 0.7269 0.2338 0.6976
BPADA_6FPDA_unit_4::C36 0.7380 0.1791 0.5977
BPADA_6FPDA_unit_4::H24 0.7108 0.1320 0.6203
BPADA_6FPDA_unit_4::C37 0.7674 0.1792 0.5285
BPADA_6FPDA_unit_4::C38 0.7510 0.1167 0.4771
BPADA_6FPDA_unit_4::C39 0.8161 0.0753 0.4477
BPADA_6FPDA_unit_4::H25 0.9559 0.9684 0.5093
BPADA_6FPDA_unit_4::C40 0.8656 0.0427 0.4958
BPADA_6FPDA_unit_4::H26 0.8611 0.0548 0.5539
BPADA_6FPDA_unit_4::C41 0.9191 0.9951 0.4711
BPADA_6FPDA_unit_4::C42 0.8253 0.0649 0.3732
BPADA_6FPDA_unit_4::H27 0.7930 0.0919 0.3318
BPADA_6FPDA_unit_4::C43 0.8786 0.0189 0.3476
BPADA_6FPDA_unit_4::H28 0.8855 0.0115 0.2893
BPADA_6FPDA_unit_4::C44 0.9234 0.9810 0.3961
BPADA_6FPDA_unit_4::C45 0.7003 0.0559 0.5126
BPADA_6FPDA_unit_4::C46 0.7099 0.1554 0.4153
BPADA_6FPDA_unit_4::F1 0.7550 0.1951 0.3705
BPADA_6FPDA_unit_4::F2 0.6730 0.1089 0.3717
BPADA_6FPDA_unit_4::F3 0.6615 0.2032 0.4432
BPADA_6FPDA_unit_4::F4 0.6812 0.0043 0.4640
BPADA_6FPDA_unit_4::F5 0.7350 0.0217 0.5690
BPADA_6FPDA_unit_4::F6 0.6363 0.0815 0.5413
BPADA_6FPDA_unit_4::N3 0.5429 0.1835 0.9370
BPADA_6FPDA_unit_5::C1 0.0180 0.8137 0.3485
BPADA_6FPDA_unit_5::H1 0.0184 0.8378 0.1635
BPADA_6FPDA_unit_5::C2 0.0059 0.8442 0.2800
BPADA_6FPDA_unit_5::C3 0.0290 0.8116 0.2161
BPADA_6FPDA_unit_5::C4 0.0605 0.7526 0.3577
BPADA_6FPDA_unit_5::H2 0.0777 0.7335 0.4112
BPADA_6FPDA_unit_5::C5 0.0908 0.7250 0.2939
BPADA_6FPDA_unit_5::C6 0.0701 0.7483 0.2238
BPADA_6FPDA_unit_5::H3 0.0924 0.7212 0.1759
BPADA_6FPDA_unit_5::C7 0.9789 0.9181 0.2892
BPADA_6FPDA_unit_5::C8 0.9932 0.8654 0.4048
BPADA_6FPDA_unit_5::O1 0.9703 0.9644 0.2417
BPADA_6FPDA_unit_5::O2 0.9946 0.8574 0.4714
BPADA_6FPDA_unit_5::O3 0.1526 0.6822 0.3036
BPADA_6FPDA_unit_5::C9 0.1409 0.6152 0.2704
BPADA_6FPDA_unit_5::H4 0.0242 0.4831 0.3145
BPADA_6FPDA_unit_5::C10 0.1012 0.5679 0.3139
BPADA_6FPDA_unit_5::H5 0.0994 0.5783 0.3725
BPADA_6FPDA_unit_5::C11 0.0591 0.5161 0.2799
BPADA_6FPDA_unit_5::C12 0.1523 0.6049 0.1963
BPADA_6FPDA_unit_5::H6 0.1871 0.6414 0.1645
BPADA_6FPDA_unit_5::C13 0.1109 0.5507 0.1631
BPADA_6FPDA_unit_5::H7 0.1164 0.5434 0.1045
BPADA_6FPDA_unit_5::C14 0.0603 0.5097 0.2034
BPADA_6FPDA_unit_5::C15 0.0129 0.4525 0.1666
BPADA_6FPDA_unit_5::C16 0.9313 0.4712 0.1586
BPADA_6FPDA_unit_5::H8 0.7803 0.4846 0.2628
BPADA_6FPDA_unit_5::C17 0.8855 0.4779 0.2193
BPADA_6FPDA_unit_5::H9 0.9071 0.4754 0.2748
BPADA_6FPDA_unit_5::C18 0.8103 0.4860 0.2120
BPADA_6FPDA_unit_5::C19 0.8968 0.4710 0.0904
BPADA_6FPDA_unit_5::H10 0.9304 0.4660 0.0419
BPADA_6FPDA_unit_5::C20 0.8219 0.4815 0.0818
BPADA_6FPDA_unit_5::H11 0.7982 0.4867 0.0275
BPADA_6FPDA_unit_5::C21 0.7779 0.4929 0.1426
BPADA_6FPDA_unit_5::O4 0.7048 0.5135 0.1266
BPADA_6FPDA_unit_5::C22 0.6763 0.5738 0.1628
BPADA_6FPDA_unit_5::H12 0.6889 0.6511 0.3320
BPADA_6FPDA_unit_5::C23 0.6882 0.5797 0.2381
BPADA_6FPDA_unit_5::H13 0.7097 0.5344 0.2685
BPADA_6FPDA_unit_5::C24 0.6765 0.6441 0.2745
BPADA_6FPDA_unit_5::C25 0.6389 0.6288 0.1236
BPADA_6FPDA_unit_5::H14 0.6267 0.6219 0.0657
BPADA_6FPDA_unit_5::C26 0.6224 0.6932 0.1623
BPADA_6FPDA_unit_5::C27 0.6457 0.6996 0.2345
BPADA_6FPDA_unit_5::C28 0.0160 0.3860 0.2173
BPADA_6FPDA_unit_5::C29 0.0461 0.4367 0.0917
BPADA_6FPDA_unit_5::C30 0.5840 0.7643 0.1445
BPADA_6FPDA_unit_5::C31 0.6316 0.7716 0.2628
BPADA_6FPDA_unit_5::N2 0.5903 0.8091 0.2101
BPADA_6FPDA_unit_5::H15 0.0716 0.3634 0.2199
BPADA_6FPDA_unit_5::H16 0.9776 0.3454 0.1980
BPADA_6FPDA_unit_5::H17 -0.0010 0.3995 0.2731
BPADA_6FPDA_unit_5::H18 0.0438 0.4854 0.0570
BPADA_6FPDA_unit_5::H19 0.0177 0.3938 0.0621
BPADA_6FPDA_unit_5::H20 0.1031 0.4200 0.0983
BPADA_6FPDA_unit_5::O5 0.6523 0.7950 0.3222
BPADA_6FPDA_unit_5::O6 0.5523 0.7821 0.0883
BPADA_6FPDA_unit_5::C32 0.5583 0.8773 0.2292
BPADA_6FPDA_unit_5::H21 0.5094 -0.0253 0.3752
BPADA_6FPDA_unit_5::C33 0.5524 0.8966 0.3009
BPADA_6FPDA_unit_5::H22 0.5665 0.8606 0.3458
BPADA_6FPDA_unit_5::C34 0.5337 0.9726 0.3204
BPADA_6FPDA_unit_5::C35 0.5343 0.9287 0.1745
BPADA_6FPDA_unit_5::H23 0.5337 0.9106 0.1180
BPADA_6FPDA_unit_5::C36 0.5019 0.9936 0.1920
BPADA_6FPDA_unit_5::H24 0.4818 0.0260 0.1471
BPADA_6FPDA_unit_5::C37 0.4941 0.0187 0.2667
BPADA_6FPDA_unit_5::C38 0.4582 0.0808 0.2912
BPADA_6FPDA_unit_5::C39 0.4548 0.1181 0.3620
BPADA_6FPDA_unit_5::H25 0.3553 0.2486 0.4557
BPADA_6FPDA_unit_5::C40 0.3975 0.1666 0.3823
BPADA_6FPDA_unit_5::H26 0.3451 0.1669 0.3548
BPADA_6FPDA_unit_5::C41 0.4021 0.2143 0.4411
BPADA_6FPDA_unit_5::C42 0.5145 0.1160 0.4096
BPADA_6FPDA_unit_5::H27 0.5611 0.0823 0.3961
BPADA_6FPDA_unit_5::C43 0.5172 0.1592 0.4710
BPADA_6FPDA_unit_5::H28 0.5630 0.1511 0.5072
BPADA_6FPDA_unit_5::C44 0.4632 0.2112 0.4864
BPADA_6FPDA_unit_5::C45 0.5002 0.2703 0.2022
BPADA_6FPDA_unit_5::C46 0.4081 0.1179 0.2389
BPADA_6FPDA_unit_5::F1 0.3413 0.0838 0.2470
BPADA_6FPDA_unit_5::F2 0.3940 0.1902 0.2512
BPADA_6FPDA_unit_5::F3 0.4291 0.1162 0.1682
BPADA_6FPDA_unit_5::F4 0.5136 0.3031 0.1381
BPADA_6FPDA_unit_5::F5 0.4660 0.3215 0.2413
BPADA_6FPDA_unit_5::F6 0.6055 0.0086 0.3292
BPADA_6FPDA_unit_5::N3 0.9688 0.9275 0.3669
BPADA_6FPDA_unit_6::C1 0.4584 0.2848 0.6722
BPADA_6FPDA_unit_6::H1 0.6397 0.2533 0.6970
BPADA_6FPDA_unit_6::C2 0.5296 0.2598 0.6614
BPADA_6FPDA_unit_6::C3 0.5851 0.2704 0.7111
BPADA_6FPDA_unit_6::C4 0.4428 0.3283 0.7325
BPADA_6FPDA_unit_6::H2 0.3901 0.3541 0.7377
BPADA_6FPDA_unit_6::C5 0.5030 0.3490 0.7751
BPADA_6FPDA_unit_6::C6 0.5713 0.3161 0.7693
BPADA_6FPDA_unit_6::H3 0.6156 0.3350 0.8040
BPADA_6FPDA_unit_6::C7 0.5413 0.2519 0.5841
BPADA_6FPDA_unit_6::C8 0.4188 0.2798 0.6009
BPADA_6FPDA_unit_6::O1 0.5991 0.2555 0.5508
BPADA_6FPDA_unit_6::O2 0.3571 0.3005 0.5855
BPADA_6FPDA_unit_6::O3 0.5030 0.4111 0.8179
BPADA_6FPDA_unit_6::C9 0.5071 0.4758 0.7778
BPADA_6FPDA_unit_6::H4 0.4624 0.5484 0.6146
BPADA_6FPDA_unit_6::C10 0.4840 0.4794 0.7054
BPADA_6FPDA_unit_6::H5 0.4642 0.4317 0.6765
BPADA_6FPDA_unit_6::C11 0.4836 0.5457 0.6701
BPADA_6FPDA_unit_6::C12 0.5324 0.5375 0.8140
BPADA_6FPDA_unit_6::H6 0.5530 0.5332 0.8697
BPADA_6FPDA_unit_6::C13 0.5313 0.6043 0.7773
BPADA_6FPDA_unit_6::H7 0.5514 0.6522 0.8061
BPADA_6FPDA_unit_6::C14 0.5066 0.6091 0.7051
BPADA_6FPDA_unit_6::C15 0.5061 0.6781 0.6593
BPADA_6FPDA_unit_6::C16 0.4341 0.6840 0.6169
BPADA_6FPDA_unit_6::H8 0.3656 0.7458 0.4546
BPADA_6FPDA_unit_6::C17 0.4320 0.7153 0.5472
BPADA_6FPDA_unit_6::H9 0.4821 0.7355 0.5218
BPADA_6FPDA_unit_6::C18 0.3666 0.7214 0.5088
BPADA_6FPDA_unit_6::C19 0.3675 0.6617 0.6485
BPADA_6FPDA_unit_6::H10 0.3667 0.6387 0.7035
BPADA_6FPDA_unit_6::C20 0.3019 0.6666 0.6103
BPADA_6FPDA_unit_6::H11 0.2507 0.6479 0.6344
BPADA_6FPDA_unit_6::C21 0.3025 0.6956 0.5400
BPADA_6FPDA_unit_6::O4 0.2360 0.7030 0.5020
BPADA_6FPDA_unit_6::C22 0.2088 0.7717 0.5159
BPADA_6FPDA_unit_6::H12 0.2397 0.9506 0.4683
BPADA_6FPDA_unit_6::C23 0.2355 0.8322 0.4770
BPADA_6FPDA_unit_6::H13 0.2730 0.8231 0.4320
BPADA_6FPDA_unit_6::C24 0.2171 0.9033 0.4963
BPADA_6FPDA_unit_6::C25 0.1577 0.7802 0.5719
BPADA_6FPDA_unit_6::H14 0.1351 0.7349 0.6036
BPADA_6FPDA_unit_6::C26 0.1388 0.8511 0.5884
BPADA_6FPDA_unit_6::C27 0.1695 0.9121 0.5544
BPADA_6FPDA_unit_6::C28 0.5743 0.6771 0.6104
BPADA_6FPDA_unit_6::C29 0.5092 0.7440 0.7085
BPADA_6FPDA_unit_6::C30 0.0868 0.8745 0.6438
BPADA_6FPDA_unit_6::C31 0.1442 0.9780 0.5915
BPADA_6FPDA_unit_6::N2 0.0939 0.9533 0.6456
BPADA_6FPDA_unit_6::H15 0.6218 0.6664 0.6452
BPADA_6FPDA_unit_6::H16 0.5833 0.7297 0.5828
BPADA_6FPDA_unit_6::H17 0.5712 0.6335 0.5694
BPADA_6FPDA_unit_6::H18 0.4628 0.7413 0.7462
BPADA_6FPDA_unit_6::H19 0.5057 0.7944 0.6765
BPADA_6FPDA_unit_6::H20 0.5598 0.7456 0.7404
BPADA_6FPDA_unit_6::O5 0.1603 0.0425 0.5835
BPADA_6FPDA_unit_6::O6 0.0464 0.8380 0.6817
BPADA_6FPDA_unit_6::C32 0.0764 -0.0062 0.7067
BPADA_6FPDA_unit_6::H21 0.1593 0.0954 0.8356
BPADA_6FPDA_unit_6::C33 0.1287 0.0408 0.7378
BPADA_6FPDA_unit_6::H22 0.1814 0.0451 0.7115
BPADA_6FPDA_unit_6::C34 0.1148 0.0733 0.8040
BPADA_6FPDA_unit_6::C35 0.0127 0.9771 0.7453
BPADA_6FPDA_unit_6::H23 0.9782 0.9313 0.7281
BPADA_6FPDA_unit_6::C36 -0.0015 0.0146 0.8084
BPADA_6FPDA_unit_6::H24 0.9503 0.0006 0.8388
BPADA_6FPDA_unit_6::C37 0.0431 0.0730 0.8332
BPADA_6FPDA_unit_6::C38 0.0059 0.0808 0.0569
BPADA_6FPDA_unit_6::C39 0.9540 0.1407 0.0282
BPADA_6FPDA_unit_6::H25 0.7873 0.1954 0.0859
BPADA_6FPDA_unit_6::C40 0.8857 0.1403 0.0623
BPADA_6FPDA_unit_6::H26 0.8752 0.1001 0.1041
BPADA_6FPDA_unit_6::C41 0.8345 0.1947 0.0502
BPADA_6FPDA_unit_6::C42 0.9677 0.1998 0.9812
BPADA_6FPDA_unit_6::H27 0.0220 0.2127 0.9623
BPADA_6FPDA_unit_6::C43 0.9144 0.2524 0.9656
BPADA_6FPDA_unit_6::H28 0.9297 0.2993 0.9318
BPADA_6FPDA_unit_6::C44 0.8476 0.2513 0.0013
BPADA_6FPDA_unit_6::C45 -0.0170 0.0021 0.0317
BPADA_6FPDA_unit_6::C46 0.0895 0.0881 0.0377
BPADA_6FPDA_unit_6::F1 0.1027 0.1486 -0.0024
BPADA_6FPDA_unit_6::F2 0.1311 0.0894 0.0989
BPADA_6FPDA_unit_6::F3 0.1163 0.0321 -0.0031
BPADA_6FPDA_unit_6::F4 0.0016 0.0852 0.1334
BPADA_6FPDA_unit_6::F5 0.9116 -0.0092 0.0640
BPADA_6FPDA_unit_6::F6 0.0254 -0.0500 0.0767
BPADA_6FPDA_unit_6::N3 0.4708 0.2515 0.5508
H_head 0.0653 0.1505 0.4980
H_tail 0.8070 0.2947 0.9945
Using version 4.0 GGA-PBE / PAW potentials:
C PAW_PBE C 08Apr2002
H PAW_PBE H 15Jun2001
O PAW_PBE O 08Apr2002
N PAW_PBE N 08Apr2002
F PAW_PBE F 08Apr2002
There are 1 symmetry-unique k-points
The plane wave cutoff is 400.00 eV
VASP energy: -3558.761241 eV for C276N12O36F36H170 cell
Electronic contributions:
Empirical Formula Cell
C138N6O18F18H85 (C138N6O18F18H85)2
----------------- -----------------
VASP Energy -1779.380621 -3558.761241 eV
= -171684.089 -343368.178 kJ/mol
Density: 1.330 Mg/m^3
The pressure given below is exerted by the system according to its volume.
Positive pressure would cause expansion during full geometry optimization.
Pressure: 486.522 MPa
= 4.865 kbar
XX YY ZZ YZ XZ XY
Stress: -0.124 -0.324 -1.011 -0.488 0.159 0.069 GPa
= -1.242 -3.244 -10.110 -4.877 1.588 0.692 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)
----- -------- -------- -------- -------- -------- --------
BPADA_6FPDA_unit_1::C1 -0.0051 0.0050 -0.0062 -0.0930 0.0908 -0.1142
BPADA_6FPDA_unit_1::H1 0.0033 0.0086 -0.0045 0.0599 0.1577 -0.0820
BPADA_6FPDA_unit_1::C2 0.0034 -0.0022 -0.0027 0.0626 -0.0410 -0.0496
BPADA_6FPDA_unit_1::C3 0.0057 0.0015 -0.0017 0.1045 0.0270 -0.0307
BPADA_6FPDA_unit_1::C4 0.0058 -0.0063 0.0089 0.1064 -0.1157 0.1637
BPADA_6FPDA_unit_1::H2 -0.0018 0.0029 0.0002 -0.0330 0.0526 0.0043
BPADA_6FPDA_unit_1::C5 0.0054 0.0022 0.0006 0.0992 0.0406 0.0104
BPADA_6FPDA_unit_1::C6 -0.0025 0.0026 -0.0013 -0.0465 0.0475 -0.0239
BPADA_6FPDA_unit_1::H3 -0.0007 -0.0095 -0.0016 -0.0126 -0.1746 -0.0299
BPADA_6FPDA_unit_1::C7 0.0104 0.0608 0.0767 0.1895 1.1134 1.4049 maximum gradient = 1.8026
BPADA_6FPDA_unit_1::C8 0.0177 -0.0254 -0.0061 0.3235 -0.4658 -0.1119
BPADA_6FPDA_unit_1::O1 0.0049 -0.0565 -0.0565 0.0890 -1.0344 -1.0352
BPADA_6FPDA_unit_1::O2 -0.0082 0.0185 0.0183 -0.1507 0.3391 0.3344
BPADA_6FPDA_unit_1::O3 0.0002 -0.0022 0.0151 0.0044 -0.0402 0.2766
BPADA_6FPDA_unit_1::C9 0.0078 -0.0008 -0.0057 0.1423 -0.0141 -0.1046
BPADA_6FPDA_unit_1::H4 0.0004 -0.0017 0.0010 0.0077 -0.0308 0.0175
BPADA_6FPDA_unit_1::C10 0.0062 0.0053 -0.0036 0.1143 0.0962 -0.0661
BPADA_6FPDA_unit_1::H5 0.0017 -0.0100 0.0035 0.0307 -0.1835 0.0638
BPADA_6FPDA_unit_1::C11 -0.0008 -0.0017 -0.0003 -0.0147 -0.0315 -0.0055
BPADA_6FPDA_unit_1::C12 -0.0001 -0.0124 0.0133 -0.0026 -0.2276 0.2431
BPADA_6FPDA_unit_1::H6 -0.0013 -0.0032 -0.0073 -0.0240 -0.0578 -0.1335
BPADA_6FPDA_unit_1::C13 0.0114 -0.0132 0.0133 0.2080 -0.2417 0.2433
BPADA_6FPDA_unit_1::H7 0.0040 -0.0003 -0.0131 0.0724 -0.0057 -0.2407
BPADA_6FPDA_unit_1::C14 -0.0204 0.0083 -0.0104 -0.3731 0.1523 -0.1904
BPADA_6FPDA_unit_1::C15 0.0071 0.0040 0.0050 0.1305 0.0724 0.0917
BPADA_6FPDA_unit_1::C16 0.0048 -0.0075 -0.0005 0.0870 -0.1378 -0.0094
BPADA_6FPDA_unit_1::H8 -0.0020 -0.0074 0.0025 -0.0361 -0.1352 0.0455
BPADA_6FPDA_unit_1::C17 0.0039 0.0068 0.0046 0.0722 0.1236 0.0846
BPADA_6FPDA_unit_1::H9 0.0042 -0.0026 -0.0051 0.0761 -0.0469 -0.0937
BPADA_6FPDA_unit_1::C18 -0.0032 -0.0083 -0.0065 -0.0594 -0.1515 -0.1189
BPADA_6FPDA_unit_1::C19 -0.0067 0.0059 -0.0073 -0.1230 0.1084 -0.1328
BPADA_6FPDA_unit_1::H10 -0.0063 0.0001 0.0030 -0.1145 0.0027 0.0541
BPADA_6FPDA_unit_1::C20 0.0026 -0.0048 0.0004 0.0481 -0.0885 0.0076
BPADA_6FPDA_unit_1::H11 -0.0027 -0.0016 -0.0032 -0.0488 -0.0292 -0.0581
BPADA_6FPDA_unit_1::C21 -0.0006 0.0049 -0.0092 -0.0108 0.0901 -0.1682
BPADA_6FPDA_unit_1::O4 -0.0008 -0.0068 -0.0054 -0.0154 -0.1245 -0.0993
BPADA_6FPDA_unit_1::C22 0.0009 -0.0009 -0.0018 0.0164 -0.0170 -0.0336
BPADA_6FPDA_unit_1::H12 0.0111 -0.0086 -0.0062 0.2033 -0.1583 -0.1127
BPADA_6FPDA_unit_1::C23 0.0093 0.0062 0.0007 0.1706 0.1126 0.0121
BPADA_6FPDA_unit_1::H13 0.0014 -0.0000 -0.0008 0.0253 -0.0000 -0.0154
BPADA_6FPDA_unit_1::C24 0.0050 0.0034 -0.0074 0.0912 0.0627 -0.1358
BPADA_6FPDA_unit_1::C25 0.0029 -0.0110 -0.0031 0.0532 -0.2012 -0.0562
BPADA_6FPDA_unit_1::H14 0.0079 0.0064 -0.0066 0.1440 0.1175 -0.1216
BPADA_6FPDA_unit_1::C26 -0.0036 -0.0023 -0.0119 -0.0665 -0.0417 -0.2184
BPADA_6FPDA_unit_1::C27 -0.0000 -0.0050 -0.0084 -0.0003 -0.0907 -0.1539
BPADA_6FPDA_unit_1::C28 -0.0010 0.0014 -0.0072 -0.0188 0.0255 -0.1324
BPADA_6FPDA_unit_1::C29 0.0019 -0.0057 0.0015 0.0355 -0.1051 0.0280
BPADA_6FPDA_unit_1::C30 0.0040 -0.0032 0.0012 0.0741 -0.0592 0.0217
BPADA_6FPDA_unit_1::C31 0.0005 0.0119 -0.0043 0.0094 0.2173 -0.0791
BPADA_6FPDA_unit_1::N2 0.0055 -0.0058 0.0015 0.0999 -0.1055 0.0268
BPADA_6FPDA_unit_1::H15 -0.0007 -0.0007 0.0022 -0.0134 -0.0123 0.0394
BPADA_6FPDA_unit_1::H16 -0.0053 0.0068 0.0057 -0.0972 0.1250 0.1041
BPADA_6FPDA_unit_1::H17 0.0011 0.0057 -0.0001 0.0199 0.1052 -0.0018
BPADA_6FPDA_unit_1::H18 -0.0008 0.0017 0.0045 -0.0144 0.0313 0.0829
BPADA_6FPDA_unit_1::H19 -0.0016 0.0049 0.0049 -0.0287 0.0896 0.0899
BPADA_6FPDA_unit_1::H20 -0.0002 -0.0003 0.0047 -0.0033 -0.0046 0.0855
BPADA_6FPDA_unit_1::O5 -0.0028 0.0011 -0.0021 -0.0507 0.0201 -0.0380
BPADA_6FPDA_unit_1::O6 0.0025 0.0023 0.0000 0.0463 0.0417 0.0009
BPADA_6FPDA_unit_1::C32 -0.0014 0.0034 0.0008 -0.0248 0.0629 0.0153
BPADA_6FPDA_unit_1::H21 0.0018 -0.0017 0.0009 0.0322 -0.0318 0.0172
BPADA_6FPDA_unit_1::C33 -0.0020 0.0002 0.0025 -0.0375 0.0045 0.0458
BPADA_6FPDA_unit_1::H22 0.0050 -0.0014 0.0030 0.0910 -0.0261 0.0547
BPADA_6FPDA_unit_1::C34 -0.0039 -0.0004 0.0008 -0.0706 -0.0077 0.0142
BPADA_6FPDA_unit_1::C35 -0.0038 -0.0003 -0.0011 -0.0691 -0.0059 -0.0201
BPADA_6FPDA_unit_1::H23 -0.0024 0.0037 -0.0043 -0.0448 0.0679 -0.0791
BPADA_6FPDA_unit_1::C36 -0.0046 -0.0002 -0.0007 -0.0837 -0.0036 -0.0130
BPADA_6FPDA_unit_1::H24 -0.0003 0.0083 -0.0013 -0.0046 0.1522 -0.0230
BPADA_6FPDA_unit_1::C37 0.0009 0.0014 0.0008 0.0159 0.0256 0.0154
BPADA_6FPDA_unit_1::C38 0.0014 -0.0050 0.0103 0.0247 -0.0916 0.1884
BPADA_6FPDA_unit_1::C39 -0.0036 -0.0002 -0.0010 -0.0664 -0.0029 -0.0175
BPADA_6FPDA_unit_1::H25 0.0028 -0.0080 0.0019 0.0510 -0.1472 0.0342
BPADA_6FPDA_unit_1::C40 -0.0013 0.0035 -0.0058 -0.0239 0.0639 -0.1053
BPADA_6FPDA_unit_1::H26 0.0009 -0.0006 0.0018 0.0174 -0.0118 0.0330
BPADA_6FPDA_unit_1::C41 -0.0014 -0.0029 -0.0044 -0.0260 -0.0532 -0.0807
BPADA_6FPDA_unit_1::C42 0.0007 -0.0012 -0.0033 0.0125 -0.0223 -0.0606
BPADA_6FPDA_unit_1::H27 0.0031 -0.0011 0.0040 0.0571 -0.0197 0.0736
BPADA_6FPDA_unit_1::C43 -0.0019 -0.0005 -0.0015 -0.0351 -0.0096 -0.0276
BPADA_6FPDA_unit_1::H28 0.0006 0.0005 0.0041 0.0102 0.0087 0.0752
BPADA_6FPDA_unit_1::C44 0.0035 -0.0016 0.0041 0.0645 -0.0287 0.0747
BPADA_6FPDA_unit_1::C45 -0.0001 -0.0004 0.0051 -0.0023 -0.0082 0.0942
BPADA_6FPDA_unit_1::C46 -0.0030 0.0007 0.0034 -0.0558 0.0120 0.0626
BPADA_6FPDA_unit_1::F1 -0.0007 -0.0006 0.0059 -0.0125 -0.0102 0.1075
BPADA_6FPDA_unit_1::F2 0.0034 -0.0020 0.0011 0.0629 -0.0365 0.0198
BPADA_6FPDA_unit_1::F3 0.0001 -0.0040 0.0013 0.0022 -0.0736 0.0241
BPADA_6FPDA_unit_1::F4 0.0036 0.0036 0.0014 0.0660 0.0668 0.0260
BPADA_6FPDA_unit_1::F5 0.0040 -0.0005 -0.0060 0.0728 -0.0098 -0.1089
BPADA_6FPDA_unit_1::F6 0.0028 -0.0033 0.0031 0.0515 -0.0602 0.0565
BPADA_6FPDA_unit_1::N3 -0.0052 0.0054 0.0041 -0.0957 0.0994 0.0760
BPADA_6FPDA_unit_2::C1 0.0048 -0.0004 -0.0058 0.0882 -0.0066 -0.1056
BPADA_6FPDA_unit_2::H1 -0.0028 -0.0044 0.0038 -0.0518 -0.0798 0.0703
BPADA_6FPDA_unit_2::C2 0.0024 0.0038 -0.0029 0.0447 0.0696 -0.0527
BPADA_6FPDA_unit_2::C3 -0.0016 -0.0082 0.0000 -0.0299 -0.1496 0.0002
BPADA_6FPDA_unit_2::C4 -0.0023 -0.0040 0.0028 -0.0426 -0.0737 0.0505
BPADA_6FPDA_unit_2::H2 -0.0014 -0.0017 -0.0014 -0.0263 -0.0309 -0.0257
BPADA_6FPDA_unit_2::C5 -0.0080 0.0033 0.0017 -0.1468 0.0613 0.0316
BPADA_6FPDA_unit_2::C6 0.0023 0.0093 0.0001 0.0414 0.1697 0.0010
BPADA_6FPDA_unit_2::H3 0.0024 -0.0013 -0.0096 0.0444 -0.0232 -0.1757
BPADA_6FPDA_unit_2::C7 -0.0023 0.0159 0.0039 -0.0417 0.2911 0.0710
BPADA_6FPDA_unit_2::C8 0.0051 -0.0071 -0.0010 0.0935 -0.1304 -0.0176
BPADA_6FPDA_unit_2::O1 0.0013 -0.0104 -0.0050 0.0240 -0.1901 -0.0917
BPADA_6FPDA_unit_2::O2 -0.0010 0.0009 0.0014 -0.0177 0.0159 0.0250
BPADA_6FPDA_unit_2::O3 -0.0146 0.0033 -0.0068 -0.2682 0.0597 -0.1238
BPADA_6FPDA_unit_2::C9 -0.0026 0.0003 0.0187 -0.0481 0.0049 0.3427
BPADA_6FPDA_unit_2::H4 0.0007 0.0004 -0.0045 0.0126 0.0075 -0.0819
BPADA_6FPDA_unit_2::C10 -0.0027 -0.0015 -0.0139 -0.0489 -0.0277 -0.2547
BPADA_6FPDA_unit_2::H5 -0.0067 0.0100 0.0092 -0.1224 0.1833 0.1691
BPADA_6FPDA_unit_2::C11 0.0001 -0.0079 -0.0058 0.0027 -0.1439 -0.1062
BPADA_6FPDA_unit_2::C12 -0.0108 0.0148 0.0012 -0.1969 0.2711 0.0218
BPADA_6FPDA_unit_2::H6 -0.0021 -0.0021 -0.0028 -0.0387 -0.0376 -0.0511
BPADA_6FPDA_unit_2::C13 -0.0152 0.0059 0.0014 -0.2783 0.1086 0.0253
BPADA_6FPDA_unit_2::H7 -0.0038 0.0120 -0.0049 -0.0691 0.2204 -0.0897
BPADA_6FPDA_unit_2::C14 0.0002 -0.0011 0.0250 0.0033 -0.0196 0.4577
BPADA_6FPDA_unit_2::C15 -0.0116 0.0109 0.0303 -0.2121 0.1996 0.5551
BPADA_6FPDA_unit_2::C16 -0.0068 -0.0159 -0.0140 -0.1254 -0.2912 -0.2571
BPADA_6FPDA_unit_2::H8 -0.0099 0.0014 0.0140 -0.1805 0.0261 0.2560
BPADA_6FPDA_unit_2::C17 0.0040 0.0015 0.0096 0.0735 0.0271 0.1766
BPADA_6FPDA_unit_2::H9 0.0002 0.0024 -0.0022 0.0036 0.0431 -0.0399
BPADA_6FPDA_unit_2::C18 0.0048 -0.0052 -0.0134 0.0877 -0.0955 -0.2450
BPADA_6FPDA_unit_2::C19 -0.0108 -0.0069 0.0080 -0.1977 -0.1262 0.1472
BPADA_6FPDA_unit_2::H10 0.0026 -0.0082 0.0012 0.0478 -0.1500 0.0223
BPADA_6FPDA_unit_2::C20 -0.0117 0.0102 0.0327 -0.2137 0.1872 0.5995
BPADA_6FPDA_unit_2::H11 0.0080 0.0063 -0.0056 0.1464 0.1146 -0.1028
BPADA_6FPDA_unit_2::C21 0.0046 -0.0049 0.0054 0.0837 -0.0901 0.0998
BPADA_6FPDA_unit_2::O4 0.0129 -0.0114 -0.0203 0.2370 -0.2090 -0.3711
BPADA_6FPDA_unit_2::C22 -0.0081 0.0034 -0.0046 -0.1477 0.0620 -0.0847
BPADA_6FPDA_unit_2::H12 0.0041 0.0059 0.0032 0.0757 0.1087 0.0580
BPADA_6FPDA_unit_2::C23 -0.0066 0.0040 0.0014 -0.1216 0.0740 0.0258
BPADA_6FPDA_unit_2::H13 -0.0030 0.0027 0.0042 -0.0552 0.0494 0.0766
BPADA_6FPDA_unit_2::C24 -0.0084 0.0099 0.0003 -0.1541 0.1817 0.0052
BPADA_6FPDA_unit_2::C25 -0.0057 0.0103 0.0027 -0.1046 0.1883 0.0486
BPADA_6FPDA_unit_2::H14 -0.0080 -0.0012 0.0031 -0.1468 -0.0212 0.0564
BPADA_6FPDA_unit_2::C26 0.0049 0.0028 0.0021 0.0904 0.0507 0.0388
BPADA_6FPDA_unit_2::C27 0.0061 -0.0049 0.0012 0.1118 -0.0893 0.0216
BPADA_6FPDA_unit_2::C28 0.0396 0.0147 -0.0142 0.7251 0.2687 -0.2599
BPADA_6FPDA_unit_2::C29 -0.0014 -0.0095 0.0080 -0.0247 -0.1736 0.1470
BPADA_6FPDA_unit_2::C30 0.0210 0.0083 0.0040 0.3838 0.1528 0.0728
BPADA_6FPDA_unit_2::C31 -0.0181 -0.0015 -0.0037 -0.3316 -0.0281 -0.0670
BPADA_6FPDA_unit_2::N2 0.0136 0.0012 0.0019 0.2486 0.0229 0.0353
BPADA_6FPDA_unit_2::H15 -0.0053 0.0045 -0.0001 -0.0977 0.0815 -0.0015
BPADA_6FPDA_unit_2::H16 -0.0106 0.0089 0.0038 -0.1944 0.1638 0.0702
BPADA_6FPDA_unit_2::H17 -0.0209 -0.0123 0.0272 -0.3829 -0.2249 0.4974
BPADA_6FPDA_unit_2::H18 0.0081 0.0079 -0.0035 0.1489 0.1455 -0.0639
BPADA_6FPDA_unit_2::H19 -0.0018 0.0212 -0.0056 -0.0337 0.3882 -0.1021
BPADA_6FPDA_unit_2::H20 0.0126 -0.0069 -0.0151 0.2313 -0.1256 -0.2771
BPADA_6FPDA_unit_2::O5 0.0146 -0.0016 0.0029 0.2678 -0.0296 0.0532
BPADA_6FPDA_unit_2::O6 -0.0179 -0.0081 0.0012 -0.3285 -0.1482 0.0221
BPADA_6FPDA_unit_2::C32 -0.0065 0.0095 -0.0060 -0.1197 0.1743 -0.1101
BPADA_6FPDA_unit_2::H21 0.0049 -0.0001 -0.0045 0.0894 -0.0019 -0.0825
BPADA_6FPDA_unit_2::C33 0.0056 -0.0056 -0.0047 0.1028 -0.1027 -0.0864
BPADA_6FPDA_unit_2::H22 0.0062 -0.0067 -0.0000 0.1143 -0.1222 -0.0005
BPADA_6FPDA_unit_2::C34 0.0038 -0.0058 0.0031 0.0694 -0.1069 0.0570
BPADA_6FPDA_unit_2::C35 -0.0036 -0.0019 -0.0009 -0.0661 -0.0354 -0.0173
BPADA_6FPDA_unit_2::H23 0.0021 0.0014 0.0019 0.0387 0.0259 0.0346
BPADA_6FPDA_unit_2::C36 -0.0043 -0.0050 0.0035 -0.0782 -0.0914 0.0639
BPADA_6FPDA_unit_2::H24 0.0040 -0.0018 0.0001 0.0729 -0.0331 0.0023
BPADA_6FPDA_unit_2::C37 -0.0019 -0.0072 0.0038 -0.0357 -0.1324 0.0692
BPADA_6FPDA_unit_2::C38 0.0016 -0.0010 -0.0104 0.0295 -0.0182 -0.1908
BPADA_6FPDA_unit_2::C39 0.0044 -0.0005 0.0019 0.0801 -0.0083 0.0356
BPADA_6FPDA_unit_2::H25 0.0052 -0.0032 -0.0035 0.0952 -0.0592 -0.0636
BPADA_6FPDA_unit_2::C40 -0.0017 0.0066 0.0053 -0.0309 0.1202 0.0976
BPADA_6FPDA_unit_2::H26 -0.0000 -0.0012 -0.0029 -0.0007 -0.0211 -0.0528
BPADA_6FPDA_unit_2::C41 0.0004 0.0061 -0.0012 0.0069 0.1114 -0.0228
BPADA_6FPDA_unit_2::C42 0.0058 -0.0031 -0.0006 0.1056 -0.0559 -0.0107
BPADA_6FPDA_unit_2::H27 -0.0009 0.0011 -0.0025 -0.0165 0.0203 -0.0449
BPADA_6FPDA_unit_2::C43 0.0063 -0.0018 -0.0016 0.1148 -0.0334 -0.0295
BPADA_6FPDA_unit_2::H28 -0.0033 0.0018 -0.0037 -0.0605 0.0323 -0.0672
BPADA_6FPDA_unit_2::C44 0.0020 -0.0041 -0.0050 0.0362 -0.0747 -0.0917
BPADA_6FPDA_unit_2::C45 -0.0033 -0.0093 0.0018 -0.0611 -0.1712 0.0325
BPADA_6FPDA_unit_2::C46 -0.0111 -0.0066 0.0072 -0.2026 -0.1211 0.1310
BPADA_6FPDA_unit_2::F1 -0.0001 0.0073 -0.0069 -0.0014 0.1341 -0.1257
BPADA_6FPDA_unit_2::F2 -0.0065 0.0008 0.0082 -0.1181 0.0139 0.1510
BPADA_6FPDA_unit_2::F3 -0.0003 0.0122 -0.0027 -0.0063 0.2234 -0.0502
BPADA_6FPDA_unit_2::F4 0.0034 -0.0093 0.0011 0.0630 -0.1705 0.0200
BPADA_6FPDA_unit_2::F5 0.0036 -0.0016 0.0021 0.0659 -0.0297 0.0386
BPADA_6FPDA_unit_2::F6 0.0052 0.0002 0.0074 0.0948 0.0039 0.1349
BPADA_6FPDA_unit_2::N3 0.0033 -0.0002 0.0049 0.0604 -0.0031 0.0893
BPADA_6FPDA_unit_3::C1 0.0017 -0.0009 0.0087 0.0310 -0.0167 0.1595
BPADA_6FPDA_unit_3::H1 -0.0052 0.0046 -0.0044 -0.0946 0.0835 -0.0808
BPADA_6FPDA_unit_3::C2 -0.0146 0.0073 -0.0137 -0.2681 0.1331 -0.2513
BPADA_6FPDA_unit_3::C3 0.0044 -0.0074 -0.0026 0.0798 -0.1351 -0.0472
BPADA_6FPDA_unit_3::C4 -0.0122 0.0085 -0.0013 -0.2225 0.1553 -0.0238
BPADA_6FPDA_unit_3::H2 0.0032 -0.0065 0.0013 0.0580 -0.1181 0.0238
BPADA_6FPDA_unit_3::C5 -0.0041 -0.0037 0.0125 -0.0757 -0.0684 0.2296
BPADA_6FPDA_unit_3::C6 0.0066 -0.0053 -0.0010 0.1215 -0.0973 -0.0192
BPADA_6FPDA_unit_3::H3 -0.0051 0.0034 -0.0001 -0.0935 0.0618 -0.0021
BPADA_6FPDA_unit_3::C7 -0.0134 0.0032 -0.0095 -0.2458 0.0594 -0.1731
BPADA_6FPDA_unit_3::C8 0.0010 -0.0130 -0.0037 0.0192 -0.2387 -0.0672
BPADA_6FPDA_unit_3::O1 0.0115 -0.0126 0.0162 0.2113 -0.2305 0.2970
BPADA_6FPDA_unit_3::O2 -0.0083 -0.0137 0.0111 -0.1519 -0.2503 0.2037
BPADA_6FPDA_unit_3::O3 0.0084 0.0041 -0.0093 0.1533 0.0753 -0.1705
BPADA_6FPDA_unit_3::C9 -0.0080 0.0045 -0.0004 -0.1471 0.0831 -0.0068
BPADA_6FPDA_unit_3::H4 0.0051 0.0023 -0.0056 0.0942 0.0423 -0.1020
BPADA_6FPDA_unit_3::C10 -0.0004 -0.0038 0.0006 -0.0072 -0.0702 0.0104
BPADA_6FPDA_unit_3::H5 -0.0054 0.0004 -0.0011 -0.0983 0.0070 -0.0198
BPADA_6FPDA_unit_3::C11 0.0037 0.0012 -0.0005 0.0684 0.0212 -0.0094
BPADA_6FPDA_unit_3::C12 0.0023 0.0056 0.0005 0.0419 0.1034 0.0095
BPADA_6FPDA_unit_3::H6 -0.0037 0.0016 -0.0031 -0.0673 0.0295 -0.0568
BPADA_6FPDA_unit_3::C13 0.0021 0.0013 0.0008 0.0390 0.0234 0.0149
BPADA_6FPDA_unit_3::H7 0.0018 0.0032 -0.0021 0.0337 0.0589 -0.0393
BPADA_6FPDA_unit_3::C14 0.0056 0.0016 0.0015 0.1026 0.0301 0.0270
BPADA_6FPDA_unit_3::C15 -0.0104 0.0058 -0.0031 -0.1899 0.1054 -0.0559
BPADA_6FPDA_unit_3::C16 0.0052 0.0013 -0.0006 0.0958 0.0235 -0.0115
BPADA_6FPDA_unit_3::H8 0.0013 -0.0041 -0.0006 0.0240 -0.0758 -0.0113
BPADA_6FPDA_unit_3::C17 0.0027 0.0024 -0.0017 0.0486 0.0431 -0.0314
BPADA_6FPDA_unit_3::H9 -0.0062 0.0020 0.0018 -0.1130 0.0364 0.0323
BPADA_6FPDA_unit_3::C18 0.0028 0.0025 0.0005 0.0518 0.0464 0.0089
BPADA_6FPDA_unit_3::C19 0.0041 -0.0035 0.0033 0.0755 -0.0636 0.0610
BPADA_6FPDA_unit_3::H10 0.0016 0.0000 0.0028 0.0300 0.0004 0.0513
BPADA_6FPDA_unit_3::C20 0.0008 0.0009 0.0031 0.0138 0.0171 0.0560
BPADA_6FPDA_unit_3::H11 0.0021 0.0048 0.0020 0.0384 0.0880 0.0371
BPADA_6FPDA_unit_3::C21 0.0052 0.0034 -0.0006 0.0958 0.0613 -0.0108
BPADA_6FPDA_unit_3::O4 0.0014 0.0045 0.0044 0.0257 0.0830 0.0805
BPADA_6FPDA_unit_3::C22 0.0159 0.0099 -0.0109 0.2909 0.1816 -0.2002
BPADA_6FPDA_unit_3::H12 0.0047 -0.0071 -0.0033 0.0865 -0.1303 -0.0603
BPADA_6FPDA_unit_3::C23 0.0043 -0.0014 -0.0037 0.0786 -0.0257 -0.0686
BPADA_6FPDA_unit_3::H13 -0.0049 0.0009 0.0116 -0.0902 0.0174 0.2130
BPADA_6FPDA_unit_3::C24 -0.0056 -0.0010 -0.0038 -0.1027 -0.0179 -0.0703
BPADA_6FPDA_unit_3::C25 -0.0078 -0.0015 -0.0016 -0.1435 -0.0275 -0.0296
BPADA_6FPDA_unit_3::H14 0.0069 -0.0053 0.0041 0.1271 -0.0963 0.0755
BPADA_6FPDA_unit_3::C26 -0.0094 0.0016 -0.0215 -0.1714 0.0290 -0.3938
BPADA_6FPDA_unit_3::C27 -0.0022 0.0182 -0.0010 -0.0408 0.3338 -0.0183
BPADA_6FPDA_unit_3::C28 -0.0008 -0.0011 0.0028 -0.0153 -0.0203 0.0507
BPADA_6FPDA_unit_3::C29 0.0009 0.0048 -0.0026 0.0156 0.0883 -0.0483
BPADA_6FPDA_unit_3::C30 0.0026 0.0014 0.0016 0.0481 0.0264 0.0301
BPADA_6FPDA_unit_3::C31 0.0170 -0.0049 -0.0076 0.3116 -0.0893 -0.1385
BPADA_6FPDA_unit_3::N2 -0.0074 -0.0010 -0.0017 -0.1355 -0.0182 -0.0313
BPADA_6FPDA_unit_3::H15 -0.0012 0.0004 -0.0054 -0.0213 0.0069 -0.0988
BPADA_6FPDA_unit_3::H16 0.0034 0.0011 -0.0041 0.0622 0.0210 -0.0757
BPADA_6FPDA_unit_3::H17 0.0038 0.0036 -0.0064 0.0694 0.0661 -0.1174
BPADA_6FPDA_unit_3::H18 0.0061 -0.0016 0.0024 0.1110 -0.0287 0.0443
BPADA_6FPDA_unit_3::H19 0.0033 0.0001 -0.0014 0.0610 0.0023 -0.0260
BPADA_6FPDA_unit_3::H20 0.0048 -0.0003 0.0021 0.0880 -0.0058 0.0387
BPADA_6FPDA_unit_3::O5 0.0004 0.0064 0.0076 0.0072 0.1173 0.1386
BPADA_6FPDA_unit_3::O6 -0.0034 -0.0061 -0.0072 -0.0630 -0.1108 -0.1324
BPADA_6FPDA_unit_3::C32 -0.0037 -0.0102 -0.0096 -0.0677 -0.1863 -0.1756
BPADA_6FPDA_unit_3::H21 -0.0075 0.0092 -0.0052 -0.1378 0.1681 -0.0954
BPADA_6FPDA_unit_3::C33 0.0046 -0.0068 -0.0092 0.0846 -0.1237 -0.1692
BPADA_6FPDA_unit_3::H22 -0.0100 0.0181 0.0019 -0.1834 0.3310 0.0355
BPADA_6FPDA_unit_3::C34 -0.0014 0.0049 -0.0054 -0.0248 0.0900 -0.0980
BPADA_6FPDA_unit_3::C35 0.0180 0.0126 -0.0000 0.3286 0.2309 -0.0002
BPADA_6FPDA_unit_3::H23 -0.0174 0.0058 0.0032 -0.3177 0.1069 0.0586
BPADA_6FPDA_unit_3::C36 0.0121 0.0194 0.0054 0.2224 0.3547 0.0981
BPADA_6FPDA_unit_3::H24 -0.0026 0.0071 -0.0016 -0.0480 0.1294 -0.0290
BPADA_6FPDA_unit_3::C37 -0.0053 0.0002 -0.0013 -0.0976 0.0038 -0.0239
BPADA_6FPDA_unit_3::C38 -0.0048 -0.0074 0.0036 -0.0882 -0.1347 0.0653
BPADA_6FPDA_unit_3::C39 -0.0036 0.0061 -0.0032 -0.0653 0.1114 -0.0586
BPADA_6FPDA_unit_3::H25 -0.0047 0.0027 -0.0007 -0.0859 0.0498 -0.0126
BPADA_6FPDA_unit_3::C40 -0.0003 0.0005 -0.0025 -0.0054 0.0091 -0.0463
BPADA_6FPDA_unit_3::H26 -0.0037 0.0003 -0.0032 -0.0682 0.0058 -0.0585
BPADA_6FPDA_unit_3::C41 -0.0013 -0.0015 -0.0011 -0.0238 -0.0283 -0.0193
BPADA_6FPDA_unit_3::C42 -0.0049 0.0044 -0.0014 -0.0899 0.0801 -0.0256
BPADA_6FPDA_unit_3::H27 -0.0063 0.0073 -0.0050 -0.1151 0.1341 -0.0912
BPADA_6FPDA_unit_3::C43 -0.0045 0.0050 -0.0018 -0.0831 0.0924 -0.0338
BPADA_6FPDA_unit_3::H28 -0.0008 -0.0030 0.0020 -0.0153 -0.0552 0.0372
BPADA_6FPDA_unit_3::C44 0.0029 -0.0016 -0.0020 0.0525 -0.0285 -0.0366
BPADA_6FPDA_unit_3::C45 -0.0083 -0.0016 0.0004 -0.1522 -0.0285 0.0072
BPADA_6FPDA_unit_3::C46 0.0067 0.0138 -0.0001 0.1233 0.2518 -0.0017
BPADA_6FPDA_unit_3::F1 -0.0013 0.0033 0.0017 -0.0230 0.0598 0.0305
BPADA_6FPDA_unit_3::F2 -0.0033 -0.0062 0.0044 -0.0599 -0.1129 0.0812
BPADA_6FPDA_unit_3::F3 -0.0009 -0.0048 -0.0017 -0.0170 -0.0875 -0.0304
BPADA_6FPDA_unit_3::F4 -0.0074 -0.0021 -0.0060 -0.1355 -0.0382 -0.1089
BPADA_6FPDA_unit_3::F5 0.0004 0.0073 -0.0007 0.0064 0.1330 -0.0136
BPADA_6FPDA_unit_3::F6 0.0077 -0.0012 0.0031 0.1415 -0.0226 0.0562
BPADA_6FPDA_unit_3::N3 -0.0095 0.0017 -0.0032 -0.1741 0.0304 -0.0580
BPADA_6FPDA_unit_4::C1 -0.0033 -0.0072 0.0039 -0.0611 -0.1318 0.0713
BPADA_6FPDA_unit_4::H1 -0.0067 -0.0042 0.0081 -0.1226 -0.0774 0.1481
BPADA_6FPDA_unit_4::C2 -0.0079 0.0042 0.0088 -0.1450 0.0763 0.1612
BPADA_6FPDA_unit_4::C3 -0.0039 0.0033 0.0043 -0.0708 0.0612 0.0787
BPADA_6FPDA_unit_4::C4 -0.0017 -0.0011 0.0017 -0.0307 -0.0210 0.0309
BPADA_6FPDA_unit_4::H2 -0.0052 -0.0017 0.0028 -0.0947 -0.0310 0.0510
BPADA_6FPDA_unit_4::C5 -0.0050 -0.0022 0.0034 -0.0911 -0.0410 0.0623
BPADA_6FPDA_unit_4::C6 -0.0001 -0.0008 0.0071 -0.0025 -0.0145 0.1296
BPADA_6FPDA_unit_4::H3 -0.0029 -0.0029 0.0063 -0.0538 -0.0537 0.1150
BPADA_6FPDA_unit_4::C7 -0.0170 -0.0050 0.0153 -0.3119 -0.0909 0.2795
BPADA_6FPDA_unit_4::C8 -0.0071 0.0046 0.0005 -0.1306 0.0851 0.0093
BPADA_6FPDA_unit_4::O1 0.0113 0.0034 -0.0052 0.2067 0.0614 -0.0959
BPADA_6FPDA_unit_4::O2 -0.0034 -0.0104 0.0004 -0.0625 -0.1897 0.0066
BPADA_6FPDA_unit_4::O3 -0.0052 -0.0037 -0.0002 -0.0951 -0.0677 -0.0038
BPADA_6FPDA_unit_4::C9 -0.0036 0.0015 -0.0003 -0.0659 0.0272 -0.0057
BPADA_6FPDA_unit_4::H4 0.0002 -0.0057 0.0008 0.0034 -0.1036 0.0142
BPADA_6FPDA_unit_4::C10 0.0009 -0.0043 0.0008 0.0160 -0.0787 0.0141
BPADA_6FPDA_unit_4::H5 0.0000 -0.0011 -0.0020 0.0004 -0.0199 -0.0358
BPADA_6FPDA_unit_4::C11 -0.0001 0.0051 -0.0032 -0.0025 0.0932 -0.0583
BPADA_6FPDA_unit_4::C12 -0.0037 -0.0017 -0.0010 -0.0681 -0.0311 -0.0186
BPADA_6FPDA_unit_4::H6 -0.0065 -0.0010 -0.0041 -0.1188 -0.0179 -0.0755
BPADA_6FPDA_unit_4::C13 0.0014 0.0034 -0.0016 0.0258 0.0629 -0.0293
BPADA_6FPDA_unit_4::H7 0.0008 0.0022 -0.0000 0.0154 0.0396 -0.0006
BPADA_6FPDA_unit_4::C14 0.0026 -0.0017 -0.0004 0.0477 -0.0309 -0.0071
BPADA_6FPDA_unit_4::C15 0.0023 -0.0017 -0.0021 0.0412 -0.0302 -0.0384
BPADA_6FPDA_unit_4::C16 -0.0016 0.0043 0.0031 -0.0297 0.0786 0.0565
BPADA_6FPDA_unit_4::H8 0.0001 0.0003 0.0015 0.0022 0.0048 0.0280
BPADA_6FPDA_unit_4::C17 -0.0014 -0.0004 -0.0032 -0.0257 -0.0078 -0.0581
BPADA_6FPDA_unit_4::H9 -0.0013 0.0034 -0.0023 -0.0231 0.0629 -0.0425
BPADA_6FPDA_unit_4::C18 -0.0028 0.0003 -0.0004 -0.0507 0.0056 -0.0074
BPADA_6FPDA_unit_4::C19 0.0036 0.0000 -0.0003 0.0658 0.0007 -0.0046
BPADA_6FPDA_unit_4::H10 -0.0014 0.0019 -0.0025 -0.0262 0.0339 -0.0459
BPADA_6FPDA_unit_4::C20 0.0008 -0.0005 -0.0018 0.0153 -0.0086 -0.0335
BPADA_6FPDA_unit_4::H11 0.0000 -0.0015 -0.0000 0.0007 -0.0268 -0.0008
BPADA_6FPDA_unit_4::C21 0.0005 -0.0035 -0.0030 0.0100 -0.0645 -0.0557
BPADA_6FPDA_unit_4::O4 0.0028 0.0054 0.0020 0.0504 0.0987 0.0360
BPADA_6FPDA_unit_4::C22 0.0009 -0.0005 -0.0019 0.0163 -0.0090 -0.0351
BPADA_6FPDA_unit_4::H12 0.0010 0.0012 -0.0027 0.0179 0.0224 -0.0487
BPADA_6FPDA_unit_4::C23 0.0063 -0.0023 0.0014 0.1156 -0.0419 0.0261
BPADA_6FPDA_unit_4::H13 0.0045 -0.0019 0.0008 0.0818 -0.0349 0.0148
BPADA_6FPDA_unit_4::C24 -0.0021 -0.0018 -0.0016 -0.0387 -0.0324 -0.0299
BPADA_6FPDA_unit_4::C25 -0.0000 0.0006 -0.0030 -0.0009 0.0103 -0.0543
BPADA_6FPDA_unit_4::H14 -0.0019 0.0055 -0.0024 -0.0354 0.1000 -0.0433
BPADA_6FPDA_unit_4::C26 0.0030 0.0007 -0.0047 0.0547 0.0122 -0.0860
BPADA_6FPDA_unit_4::C27 -0.0009 0.0012 0.0028 -0.0160 0.0227 0.0505
BPADA_6FPDA_unit_4::C28 0.0023 0.0003 -0.0007 0.0428 0.0061 -0.0133
BPADA_6FPDA_unit_4::C29 0.0019 0.0032 -0.0047 0.0354 0.0590 -0.0853
BPADA_6FPDA_unit_4::C30 -0.0024 0.0016 0.0052 -0.0433 0.0300 0.0961
BPADA_6FPDA_unit_4::C31 0.0295 0.0226 -0.0097 0.5405 0.4130 -0.1781
BPADA_6FPDA_unit_4::N2 -0.0016 -0.0010 -0.0059 -0.0299 -0.0176 -0.1084
BPADA_6FPDA_unit_4::H15 0.0006 0.0022 -0.0025 0.0110 0.0404 -0.0463
BPADA_6FPDA_unit_4::H16 -0.0011 0.0034 0.0019 -0.0198 0.0624 0.0357
BPADA_6FPDA_unit_4::H17 0.0053 -0.0003 -0.0007 0.0971 -0.0055 -0.0130
BPADA_6FPDA_unit_4::H18 -0.0002 0.0045 0.0004 -0.0045 0.0824 0.0065
BPADA_6FPDA_unit_4::H19 0.0035 0.0027 -0.0051 0.0638 0.0493 -0.0937
BPADA_6FPDA_unit_4::H20 -0.0013 0.0015 -0.0005 -0.0245 0.0268 -0.0098
BPADA_6FPDA_unit_4::O5 -0.0246 -0.0040 0.0099 -0.4507 -0.0733 0.1821
BPADA_6FPDA_unit_4::O6 0.0007 0.0047 -0.0029 0.0135 0.0855 -0.0530
BPADA_6FPDA_unit_4::C32 0.0044 0.0015 0.0100 0.0800 0.0266 0.1834
BPADA_6FPDA_unit_4::H21 0.0026 -0.0079 0.0030 0.0479 -0.1443 0.0548
BPADA_6FPDA_unit_4::C33 0.0082 0.0020 -0.0016 0.1508 0.0361 -0.0284
BPADA_6FPDA_unit_4::H22 -0.0072 0.0001 0.0049 -0.1311 0.0022 0.0892
BPADA_6FPDA_unit_4::C34 -0.0003 -0.0007 0.0128 -0.0051 -0.0131 0.2338
BPADA_6FPDA_unit_4::C35 0.0053 -0.0039 0.0040 0.0977 -0.0706 0.0731
BPADA_6FPDA_unit_4::H23 0.0045 0.0078 -0.0003 0.0818 0.1429 -0.0064
BPADA_6FPDA_unit_4::C36 0.0011 -0.0037 0.0045 0.0195 -0.0685 0.0819
BPADA_6FPDA_unit_4::H24 0.0015 0.0021 -0.0006 0.0276 0.0387 -0.0111
BPADA_6FPDA_unit_4::C37 0.0017 0.0027 0.0017 0.0304 0.0502 0.0313
BPADA_6FPDA_unit_4::C38 -0.0055 -0.0120 -0.0026 -0.0999 -0.2204 -0.0479
BPADA_6FPDA_unit_4::C39 0.0023 0.0098 0.0021 0.0412 0.1801 0.0382
BPADA_6FPDA_unit_4::H25 -0.0026 0.0012 -0.0039 -0.0483 0.0215 -0.0705
BPADA_6FPDA_unit_4::C40 -0.0005 0.0087 0.0103 -0.0088 0.1597 0.1883
BPADA_6FPDA_unit_4::H26 0.0038 -0.0052 0.0035 0.0693 -0.0958 0.0641
BPADA_6FPDA_unit_4::C41 0.0037 0.0013 0.0098 0.0671 0.0241 0.1797
BPADA_6FPDA_unit_4::C42 0.0083 -0.0018 0.0032 0.1521 -0.0338 0.0585
BPADA_6FPDA_unit_4::H27 -0.0043 0.0025 0.0077 -0.0790 0.0465 0.1417
BPADA_6FPDA_unit_4::C43 0.0051 -0.0001 0.0017 0.0941 -0.0026 0.0309
BPADA_6FPDA_unit_4::H28 -0.0031 0.0012 0.0013 -0.0565 0.0219 0.0231
BPADA_6FPDA_unit_4::C44 -0.0019 0.0057 0.0023 -0.0357 0.1041 0.0417
BPADA_6FPDA_unit_4::C45 0.0093 -0.0002 -0.0025 0.1700 -0.0034 -0.0462
BPADA_6FPDA_unit_4::C46 0.0023 0.0006 -0.0048 0.0417 0.0116 -0.0872
BPADA_6FPDA_unit_4::F1 -0.0031 -0.0005 -0.0040 -0.0567 -0.0090 -0.0730
BPADA_6FPDA_unit_4::F2 -0.0043 0.0017 0.0003 -0.0791 0.0307 0.0047
BPADA_6FPDA_unit_4::F3 -0.0122 -0.0001 -0.0022 -0.2236 -0.0019 -0.0397
BPADA_6FPDA_unit_4::F4 0.0023 0.0035 -0.0061 0.0424 0.0648 -0.1115
BPADA_6FPDA_unit_4::F5 0.0008 0.0013 -0.0058 0.0149 0.0242 -0.1058
BPADA_6FPDA_unit_4::F6 -0.0052 0.0027 0.0013 -0.0952 0.0494 0.0233
BPADA_6FPDA_unit_4::N3 0.0031 0.0015 0.0029 0.0562 0.0282 0.0537
BPADA_6FPDA_unit_5::C1 -0.0003 0.0062 0.0072 -0.0063 0.1136 0.1315
BPADA_6FPDA_unit_5::H1 0.0058 -0.0017 0.0031 0.1063 -0.0310 0.0573
BPADA_6FPDA_unit_5::C2 0.0031 0.0008 -0.0026 0.0573 0.0148 -0.0477
BPADA_6FPDA_unit_5::C3 0.0015 0.0013 0.0060 0.0277 0.0234 0.1094
BPADA_6FPDA_unit_5::C4 -0.0030 0.0038 0.0030 -0.0554 0.0689 0.0558
BPADA_6FPDA_unit_5::H2 0.0011 -0.0055 0.0053 0.0203 -0.1014 0.0971
BPADA_6FPDA_unit_5::C5 0.0054 -0.0059 0.0013 0.0987 -0.1080 0.0233
BPADA_6FPDA_unit_5::C6 0.0024 -0.0038 0.0053 0.0445 -0.0704 0.0973
BPADA_6FPDA_unit_5::H3 0.0035 0.0005 0.0055 0.0636 0.0096 0.1014
BPADA_6FPDA_unit_5::C7 -0.0031 0.0186 -0.0053 -0.0560 0.3404 -0.0961
BPADA_6FPDA_unit_5::C8 0.0004 -0.0010 0.0142 0.0077 -0.0186 0.2592
BPADA_6FPDA_unit_5::O1 0.0044 -0.0120 0.0180 0.0814 -0.2201 0.3295
BPADA_6FPDA_unit_5::O2 -0.0023 -0.0014 -0.0002 -0.0416 -0.0247 -0.0036
BPADA_6FPDA_unit_5::O3 -0.0003 -0.0021 0.0017 -0.0050 -0.0392 0.0303
BPADA_6FPDA_unit_5::C9 -0.0034 -0.0003 0.0027 -0.0618 -0.0062 0.0499
BPADA_6FPDA_unit_5::H4 -0.0034 -0.0049 -0.0035 -0.0627 -0.0896 -0.0637
BPADA_6FPDA_unit_5::C10 -0.0017 0.0005 -0.0002 -0.0309 0.0093 -0.0032
BPADA_6FPDA_unit_5::H5 -0.0063 -0.0018 0.0018 -0.1155 -0.0338 0.0323
BPADA_6FPDA_unit_5::C11 0.0007 -0.0010 -0.0020 0.0121 -0.0185 -0.0366
BPADA_6FPDA_unit_5::C12 -0.0007 0.0004 0.0077 -0.0130 0.0073 0.1401
BPADA_6FPDA_unit_5::H6 0.0011 0.0009 0.0046 0.0197 0.0160 0.0844
BPADA_6FPDA_unit_5::C13 -0.0014 -0.0034 0.0044 -0.0259 -0.0631 0.0804
BPADA_6FPDA_unit_5::H7 0.0011 -0.0009 0.0026 0.0205 -0.0166 0.0474
BPADA_6FPDA_unit_5::C14 -0.0034 -0.0022 -0.0020 -0.0623 -0.0409 -0.0374
BPADA_6FPDA_unit_5::C15 -0.0015 -0.0023 0.0012 -0.0279 -0.0415 0.0215
BPADA_6FPDA_unit_5::C16 0.0024 -0.0027 -0.0007 0.0447 -0.0500 -0.0132
BPADA_6FPDA_unit_5::H8 -0.0017 0.0015 0.0001 -0.0313 0.0272 0.0019
BPADA_6FPDA_unit_5::C17 -0.0002 -0.0021 -0.0015 -0.0027 -0.0391 -0.0280
BPADA_6FPDA_unit_5::H9 0.0007 -0.0003 -0.0031 0.0133 -0.0053 -0.0563
BPADA_6FPDA_unit_5::C18 0.0007 0.0012 -0.0002 0.0126 0.0213 -0.0032
BPADA_6FPDA_unit_5::C19 0.0035 -0.0010 0.0008 0.0636 -0.0174 0.0142
BPADA_6FPDA_unit_5::H10 -0.0024 0.0017 -0.0031 -0.0447 0.0313 -0.0559
BPADA_6FPDA_unit_5::C20 -0.0006 0.0000 0.0005 -0.0105 0.0006 0.0083
BPADA_6FPDA_unit_5::H11 -0.0022 -0.0006 -0.0020 -0.0411 -0.0117 -0.0361
BPADA_6FPDA_unit_5::C21 0.0014 -0.0018 -0.0003 0.0254 -0.0338 -0.0063
BPADA_6FPDA_unit_5::O4 0.0013 -0.0002 0.0010 0.0240 -0.0035 0.0188
BPADA_6FPDA_unit_5::C22 0.0080 -0.0077 0.0072 0.1464 -0.1409 0.1314
BPADA_6FPDA_unit_5::H12 0.0001 0.0017 0.0074 0.0027 0.0309 0.1348
BPADA_6FPDA_unit_5::C23 0.0008 -0.0096 -0.0016 0.0152 -0.1752 -0.0296
BPADA_6FPDA_unit_5::H13 -0.0090 -0.0091 0.0027 -0.1654 -0.1666 0.0497
BPADA_6FPDA_unit_5::C24 -0.0081 0.0036 -0.0010 -0.1474 0.0655 -0.0174
BPADA_6FPDA_unit_5::C25 -0.0064 0.0096 0.0003 -0.1163 0.1749 0.0058
BPADA_6FPDA_unit_5::H14 0.0003 0.0006 0.0004 0.0058 0.0106 0.0065
BPADA_6FPDA_unit_5::C26 0.0044 -0.0050 0.0046 0.0797 -0.0923 0.0836
BPADA_6FPDA_unit_5::C27 0.0030 0.0019 0.0014 0.0555 0.0346 0.0264
BPADA_6FPDA_unit_5::C28 -0.0022 -0.0038 -0.0020 -0.0412 -0.0694 -0.0361
BPADA_6FPDA_unit_5::C29 -0.0002 -0.0022 -0.0014 -0.0043 -0.0400 -0.0255
BPADA_6FPDA_unit_5::C30 -0.0104 0.0046 -0.0023 -0.1906 0.0851 -0.0420
BPADA_6FPDA_unit_5::C31 0.0064 0.0073 0.0395 0.1181 0.1327 0.7238
BPADA_6FPDA_unit_5::N2 -0.0177 0.0045 -0.0194 -0.3232 0.0831 -0.3548
BPADA_6FPDA_unit_5::H15 -0.0030 -0.0013 -0.0009 -0.0556 -0.0245 -0.0167
BPADA_6FPDA_unit_5::H16 -0.0003 -0.0017 -0.0016 -0.0064 -0.0309 -0.0293
BPADA_6FPDA_unit_5::H17 0.0020 -0.0028 -0.0054 0.0359 -0.0518 -0.0982
BPADA_6FPDA_unit_5::H18 0.0024 -0.0023 0.0025 0.0436 -0.0425 0.0461
BPADA_6FPDA_unit_5::H19 -0.0046 -0.0034 0.0019 -0.0850 -0.0621 0.0341
BPADA_6FPDA_unit_5::H20 0.0026 -0.0011 -0.0032 0.0479 -0.0205 -0.0587
BPADA_6FPDA_unit_5::O5 -0.0044 -0.0129 -0.0177 -0.0799 -0.2358 -0.3238
BPADA_6FPDA_unit_5::O6 0.0132 -0.0029 0.0217 0.2419 -0.0531 0.3980
BPADA_6FPDA_unit_5::C32 0.0145 0.0112 0.0032 0.2649 0.2057 0.0581
BPADA_6FPDA_unit_5::H21 -0.0028 0.0062 0.0035 -0.0514 0.1143 0.0647
BPADA_6FPDA_unit_5::C33 -0.0099 0.0005 -0.0063 -0.1818 0.0098 -0.1150
BPADA_6FPDA_unit_5::H22 0.0018 0.0100 -0.0057 0.0329 0.1832 -0.1052
BPADA_6FPDA_unit_5::C34 0.0201 -0.0016 0.0244 0.3689 -0.0289 0.4459
BPADA_6FPDA_unit_5::C35 -0.0160 -0.0052 -0.0052 -0.2922 -0.0951 -0.0960
BPADA_6FPDA_unit_5::H23 0.0111 0.0049 -0.0068 0.2026 0.0890 -0.1254
BPADA_6FPDA_unit_5::C36 0.0136 -0.0127 0.0014 0.2493 -0.2332 0.0263
BPADA_6FPDA_unit_5::H24 0.0006 -0.0029 -0.0032 0.0116 -0.0529 -0.0585
BPADA_6FPDA_unit_5::C37 0.0091 0.0008 0.0059 0.1659 0.0146 0.1089
BPADA_6FPDA_unit_5::C38 -0.0113 0.0190 -0.0117 -0.2066 0.3478 -0.2151
BPADA_6FPDA_unit_5::C39 0.0074 0.0042 -0.0043 0.1351 0.0776 -0.0778
BPADA_6FPDA_unit_5::H25 0.0139 0.0035 -0.0087 0.2550 0.0640 -0.1596
BPADA_6FPDA_unit_5::C40 -0.0020 0.0081 0.0069 -0.0375 0.1476 0.1256
BPADA_6FPDA_unit_5::H26 0.0030 -0.0033 -0.0128 0.0557 -0.0603 -0.2342
BPADA_6FPDA_unit_5::C41 -0.0035 0.0012 -0.0054 -0.0648 0.0217 -0.0993
BPADA_6FPDA_unit_5::C42 -0.0022 -0.0019 0.0015 -0.0401 -0.0349 0.0266
BPADA_6FPDA_unit_5::H27 -0.0006 -0.0075 0.0073 -0.0116 -0.1379 0.1334
BPADA_6FPDA_unit_5::C43 0.0013 -0.0018 0.0055 0.0244 -0.0332 0.0999
BPADA_6FPDA_unit_5::H28 -0.0112 0.0103 -0.0037 -0.2048 0.1886 -0.0676
BPADA_6FPDA_unit_5::C44 -0.0033 -0.0073 -0.0099 -0.0596 -0.1342 -0.1804
BPADA_6FPDA_unit_5::C45 -0.0070 0.0043 -0.0131 -0.1289 0.0790 -0.2394
BPADA_6FPDA_unit_5::C46 -0.0105 0.0143 -0.0058 -0.1927 0.2609 -0.1057
BPADA_6FPDA_unit_5::F1 -0.0069 0.0002 -0.0029 -0.1266 0.0041 -0.0531
BPADA_6FPDA_unit_5::F2 0.0104 -0.0042 -0.0006 0.1899 -0.0771 -0.0102
BPADA_6FPDA_unit_5::F3 0.0029 -0.0007 -0.0018 0.0534 -0.0132 -0.0329
BPADA_6FPDA_unit_5::F4 -0.0026 0.0082 0.0042 -0.0471 0.1493 0.0766
BPADA_6FPDA_unit_5::F5 0.0017 0.0040 -0.0113 0.0312 0.0729 -0.2067
BPADA_6FPDA_unit_5::F6 -0.0066 -0.0200 0.0004 -0.1203 -0.3661 0.0077
BPADA_6FPDA_unit_5::N3 0.0006 -0.0020 -0.0166 0.0110 -0.0371 -0.3030
BPADA_6FPDA_unit_6::C1 0.0039 0.0013 -0.0019 0.0714 0.0230 -0.0339
BPADA_6FPDA_unit_6::H1 -0.0022 -0.0016 0.0073 -0.0405 -0.0289 0.1336
BPADA_6FPDA_unit_6::C2 -0.0010 0.0096 0.0058 -0.0177 0.1757 0.1069
BPADA_6FPDA_unit_6::C3 0.0007 0.0028 0.0041 0.0128 0.0510 0.0757
BPADA_6FPDA_unit_6::C4 0.0025 -0.0001 -0.0059 0.0454 -0.0021 -0.1085
BPADA_6FPDA_unit_6::H2 -0.0040 0.0036 0.0004 -0.0734 0.0660 0.0077
BPADA_6FPDA_unit_6::C5 0.0089 -0.0031 0.0065 0.1633 -0.0562 0.1185
BPADA_6FPDA_unit_6::C6 0.0001 0.0013 0.0016 0.0023 0.0244 0.0285
BPADA_6FPDA_unit_6::H3 -0.0045 -0.0045 0.0049 -0.0833 -0.0818 0.0901
BPADA_6FPDA_unit_6::C7 0.0114 0.0006 -0.0128 0.2090 0.0106 -0.2334
BPADA_6FPDA_unit_6::C8 -0.0112 0.0030 -0.0065 -0.2044 0.0550 -0.1194
BPADA_6FPDA_unit_6::O1 -0.0160 0.0058 0.0144 -0.2928 0.1055 0.2640
BPADA_6FPDA_unit_6::O2 0.0108 -0.0008 0.0016 0.1978 -0.0144 0.0302
BPADA_6FPDA_unit_6::O3 -0.0014 0.0109 -0.0052 -0.0264 0.2002 -0.0952
BPADA_6FPDA_unit_6::C9 -0.0050 -0.0079 -0.0002 -0.0906 -0.1445 -0.0042
BPADA_6FPDA_unit_6::H4 0.0049 -0.0002 -0.0047 0.0892 -0.0030 -0.0857
BPADA_6FPDA_unit_6::C10 0.0008 -0.0073 0.0026 0.0144 -0.1344 0.0478
BPADA_6FPDA_unit_6::H5 0.0014 0.0011 -0.0005 0.0255 0.0208 -0.0090
BPADA_6FPDA_unit_6::C11 0.0023 -0.0022 -0.0036 0.0418 -0.0406 -0.0659
BPADA_6FPDA_unit_6::C12 -0.0039 -0.0053 -0.0032 -0.0717 -0.0977 -0.0589
BPADA_6FPDA_unit_6::H6 -0.0034 -0.0004 0.0024 -0.0623 -0.0079 0.0432
BPADA_6FPDA_unit_6::C13 -0.0015 0.0025 -0.0083 -0.0272 0.0458 -0.1525
BPADA_6FPDA_unit_6::H7 -0.0015 0.0034 -0.0000 -0.0270 0.0631 -0.0005
BPADA_6FPDA_unit_6::C14 0.0011 0.0008 -0.0089 0.0196 0.0144 -0.1636
BPADA_6FPDA_unit_6::C15 -0.0013 -0.0026 -0.0040 -0.0235 -0.0482 -0.0725
BPADA_6FPDA_unit_6::C16 0.0020 0.0005 -0.0003 0.0374 0.0084 -0.0054
BPADA_6FPDA_unit_6::H8 -0.0001 -0.0008 0.0002 -0.0023 -0.0144 0.0044
BPADA_6FPDA_unit_6::C17 0.0035 -0.0031 0.0007 0.0648 -0.0567 0.0127
BPADA_6FPDA_unit_6::H9 -0.0012 -0.0038 -0.0009 -0.0219 -0.0687 -0.0167
BPADA_6FPDA_unit_6::C18 0.0049 -0.0013 -0.0010 0.0905 -0.0239 -0.0180
BPADA_6FPDA_unit_6::C19 0.0047 -0.0014 -0.0017 0.0856 -0.0260 -0.0320
BPADA_6FPDA_unit_6::H10 0.0038 -0.0011 -0.0020 0.0692 -0.0201 -0.0361
BPADA_6FPDA_unit_6::C20 0.0032 -0.0020 0.0016 0.0594 -0.0358 0.0285
BPADA_6FPDA_unit_6::H11 0.0011 0.0002 -0.0000 0.0202 0.0036 -0.0006
BPADA_6FPDA_unit_6::C21 0.0043 -0.0026 0.0001 0.0796 -0.0477 0.0009
BPADA_6FPDA_unit_6::O4 -0.0002 -0.0093 -0.0067 -0.0030 -0.1694 -0.1221
BPADA_6FPDA_unit_6::C22 -0.0058 0.0074 0.0031 -0.1068 0.1347 0.0568
BPADA_6FPDA_unit_6::H12 -0.0013 -0.0094 -0.0007 -0.0240 -0.1729 -0.0135
BPADA_6FPDA_unit_6::C23 0.0026 0.0010 -0.0034 0.0482 0.0186 -0.0629
BPADA_6FPDA_unit_6::H13 0.0048 -0.0051 -0.0044 0.0882 -0.0934 -0.0803
BPADA_6FPDA_unit_6::C24 -0.0046 0.0002 0.0010 -0.0851 0.0037 0.0175
BPADA_6FPDA_unit_6::C25 -0.0066 -0.0003 -0.0002 -0.1202 -0.0052 -0.0033
BPADA_6FPDA_unit_6::H14 0.0034 -0.0021 -0.0117 0.0627 -0.0392 -0.2148
BPADA_6FPDA_unit_6::C26 -0.0046 -0.0056 -0.0023 -0.0841 -0.1025 -0.0423
BPADA_6FPDA_unit_6::C27 0.0006 -0.0093 -0.0093 0.0114 -0.1710 -0.1694
BPADA_6FPDA_unit_6::C28 -0.0009 -0.0011 -0.0012 -0.0163 -0.0200 -0.0213
BPADA_6FPDA_unit_6::C29 0.0025 -0.0053 -0.0049 0.0449 -0.0974 -0.0905
BPADA_6FPDA_unit_6::C30 -0.0122 0.0074 0.0072 -0.2237 0.1364 0.1321
BPADA_6FPDA_unit_6::C31 -0.0087 0.0017 0.0058 -0.1588 0.0304 0.1054
BPADA_6FPDA_unit_6::N2 0.0041 -0.0003 -0.0019 0.0759 -0.0061 -0.0354
BPADA_6FPDA_unit_6::H15 0.0056 0.0007 -0.0027 0.1025 0.0131 -0.0497
BPADA_6FPDA_unit_6::H16 -0.0005 -0.0001 -0.0033 -0.0100 -0.0021 -0.0599
BPADA_6FPDA_unit_6::H17 0.0019 -0.0013 -0.0054 0.0345 -0.0239 -0.0984
BPADA_6FPDA_unit_6::H18 0.0021 0.0000 -0.0035 0.0389 0.0006 -0.0638
BPADA_6FPDA_unit_6::H19 0.0030 -0.0014 -0.0037 0.0552 -0.0251 -0.0677
BPADA_6FPDA_unit_6::H20 0.0030 0.0009 -0.0031 0.0540 0.0164 -0.0560
BPADA_6FPDA_unit_6::O5 0.0015 -0.0035 -0.0130 0.0281 -0.0647 -0.2385
BPADA_6FPDA_unit_6::O6 0.0015 0.0020 -0.0013 0.0281 0.0363 -0.0246
BPADA_6FPDA_unit_6::C32 -0.0171 -0.0032 0.0032 -0.3134 -0.0581 0.0579
BPADA_6FPDA_unit_6::H21 -0.0003 0.0061 -0.0034 -0.0064 0.1112 -0.0624
BPADA_6FPDA_unit_6::C33 -0.0135 -0.0115 0.0081 -0.2465 -0.2106 0.1474
BPADA_6FPDA_unit_6::H22 -0.0008 0.0068 -0.0013 -0.0151 0.1242 -0.0236
BPADA_6FPDA_unit_6::C34 -0.0039 -0.0063 -0.0020 -0.0721 -0.1145 -0.0368
BPADA_6FPDA_unit_6::C35 -0.0050 -0.0159 -0.0078 -0.0907 -0.2905 -0.1420
BPADA_6FPDA_unit_6::H23 0.0054 0.0199 0.0017 0.0994 0.3645 0.0315
BPADA_6FPDA_unit_6::C36 0.0069 -0.0300 -0.0092 0.1265 -0.5487 -0.1687
BPADA_6FPDA_unit_6::H24 0.0039 -0.0070 -0.0028 0.0710 -0.1285 -0.0511
BPADA_6FPDA_unit_6::C37 0.0074 -0.0043 -0.0004 0.1360 -0.0796 -0.0079
BPADA_6FPDA_unit_6::C38 0.0184 -0.0043 -0.0060 0.3377 -0.0794 -0.1094
BPADA_6FPDA_unit_6::C39 0.0042 -0.0087 0.0083 0.0776 -0.1589 0.1524
BPADA_6FPDA_unit_6::H25 -0.0022 0.0006 -0.0074 -0.0397 0.0106 -0.1359
BPADA_6FPDA_unit_6::C40 0.0065 0.0076 0.0048 0.1195 0.1399 0.0877
BPADA_6FPDA_unit_6::H26 -0.0042 -0.0078 0.0020 -0.0776 -0.1437 0.0373
BPADA_6FPDA_unit_6::C41 0.0097 0.0082 0.0151 0.1772 0.1507 0.2757
BPADA_6FPDA_unit_6::C42 -0.0019 -0.0031 0.0035 -0.0350 -0.0575 0.0642
BPADA_6FPDA_unit_6::H27 0.0003 -0.0133 -0.0013 0.0061 -0.2428 -0.0231
BPADA_6FPDA_unit_6::C43 0.0091 0.0081 0.0105 0.1667 0.1476 0.1923
BPADA_6FPDA_unit_6::H28 -0.0078 -0.0168 -0.0005 -0.1432 -0.3084 -0.0092
BPADA_6FPDA_unit_6::C44 -0.0057 -0.0000 -0.0063 -0.1047 -0.0003 -0.1149
BPADA_6FPDA_unit_6::C45 -0.0013 -0.0174 -0.0093 -0.0231 -0.3186 -0.1698
BPADA_6FPDA_unit_6::C46 -0.0103 -0.0364 0.0235 -0.1880 -0.6667 0.4304
BPADA_6FPDA_unit_6::F1 0.0056 0.0230 -0.0091 0.1023 0.4205 -0.1671
BPADA_6FPDA_unit_6::F2 -0.0157 0.0056 -0.0060 -0.2875 0.1021 -0.1092
BPADA_6FPDA_unit_6::F3 -0.0100 0.0024 0.0028 -0.1829 0.0442 0.0511
BPADA_6FPDA_unit_6::F4 0.0029 -0.0076 0.0016 0.0529 -0.1387 0.0294
BPADA_6FPDA_unit_6::F5 0.0122 -0.0004 0.0037 0.2238 -0.0076 0.0686
BPADA_6FPDA_unit_6::F6 -0.0017 0.0201 -0.0165 -0.0319 0.3672 -0.3016
BPADA_6FPDA_unit_6::N3 0.0160 -0.0056 0.0002 0.2925 -0.1023 0.0035
H_head -0.0008 -0.0041 0.0018 -0.0152 -0.0744 0.0330
H_tail 0.0071 -0.0032 -0.0036 0.1293 -0.0587 -0.0663
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
BPADA_6FPDA_unit_1::C1 0.701 1.522 0.039 2.263
BPADA_6FPDA_unit_1::H1 0.164 0.002 0.000 0.167
BPADA_6FPDA_unit_1::C2 0.698 1.526 0.038 2.263
BPADA_6FPDA_unit_1::C3 0.696 1.491 0.033 2.220
BPADA_6FPDA_unit_1::C4 0.702 1.508 0.033 2.244
BPADA_6FPDA_unit_1::H2 0.161 0.002 0.000 0.163
BPADA_6FPDA_unit_1::C5 0.689 1.453 0.055 2.197
BPADA_6FPDA_unit_1::C6 0.696 1.492 0.031 2.219
BPADA_6FPDA_unit_1::H3 0.163 0.002 0.000 0.165
BPADA_6FPDA_unit_1::C7 0.694 1.427 0.086 2.207
BPADA_6FPDA_unit_1::C8 0.697 1.443 0.091 2.231
BPADA_6FPDA_unit_1::O1 1.278 2.851 0.022 4.151
BPADA_6FPDA_unit_1::O2 1.276 2.875 0.023 4.173
BPADA_6FPDA_unit_1::O3 1.254 2.901 0.022 4.177
BPADA_6FPDA_unit_1::C9 0.690 1.452 0.054 2.196
BPADA_6FPDA_unit_1::H4 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_1::C10 0.697 1.518 0.033 2.247
BPADA_6FPDA_unit_1::H5 0.168 0.003 0.000 0.171
BPADA_6FPDA_unit_1::C11 0.698 1.498 0.034 2.229
BPADA_6FPDA_unit_1::C12 0.702 1.526 0.034 2.262
BPADA_6FPDA_unit_1::H6 0.167 0.002 0.000 0.170
BPADA_6FPDA_unit_1::C13 0.698 1.505 0.034 2.237
BPADA_6FPDA_unit_1::H7 0.168 0.002 0.000 0.171
BPADA_6FPDA_unit_1::C14 0.694 1.483 0.037 2.214
BPADA_6FPDA_unit_1::C15 0.659 1.466 0.039 2.164
BPADA_6FPDA_unit_1::C16 0.694 1.487 0.038 2.219
BPADA_6FPDA_unit_1::H8 0.169 0.002 0.000 0.172
BPADA_6FPDA_unit_1::C17 0.705 1.526 0.035 2.266
BPADA_6FPDA_unit_1::H9 0.172 0.003 0.000 0.174
BPADA_6FPDA_unit_1::C18 0.704 1.523 0.034 2.262
BPADA_6FPDA_unit_1::C19 0.697 1.503 0.033 2.233
BPADA_6FPDA_unit_1::H10 0.169 0.002 0.000 0.171
BPADA_6FPDA_unit_1::C20 0.694 1.506 0.033 2.233
BPADA_6FPDA_unit_1::H11 0.167 0.002 0.000 0.170
BPADA_6FPDA_unit_1::C21 0.685 1.455 0.053 2.193
BPADA_6FPDA_unit_1::O4 1.242 2.919 0.020 4.181
BPADA_6FPDA_unit_1::C22 0.685 1.434 0.055 2.174
BPADA_6FPDA_unit_1::H12 0.165 0.002 0.000 0.167
BPADA_6FPDA_unit_1::C23 0.696 1.490 0.031 2.217
BPADA_6FPDA_unit_1::H13 0.165 0.002 0.000 0.168
BPADA_6FPDA_unit_1::C24 0.695 1.490 0.033 2.219
BPADA_6FPDA_unit_1::C25 0.696 1.511 0.032 2.239
BPADA_6FPDA_unit_1::H14 0.165 0.002 0.000 0.167
BPADA_6FPDA_unit_1::C26 0.701 1.527 0.040 2.268
BPADA_6FPDA_unit_1::C27 0.696 1.523 0.038 2.257
BPADA_6FPDA_unit_1::C28 0.678 1.503 0.026 2.208
BPADA_6FPDA_unit_1::C29 0.682 1.528 0.028 2.238
BPADA_6FPDA_unit_1::C30 0.700 1.449 0.092 2.241
BPADA_6FPDA_unit_1::C31 0.695 1.424 0.088 2.208
BPADA_6FPDA_unit_1::N2 0.962 2.217 0.029 3.208
BPADA_6FPDA_unit_1::H15 0.165 0.002 0.000 0.167
BPADA_6FPDA_unit_1::H16 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_1::H17 0.167 0.002 0.000 0.170
BPADA_6FPDA_unit_1::H18 0.169 0.002 0.000 0.171
BPADA_6FPDA_unit_1::H19 0.167 0.002 0.000 0.170
BPADA_6FPDA_unit_1::H20 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_1::O5 1.277 2.881 0.024 4.181
BPADA_6FPDA_unit_1::O6 1.279 2.892 0.024 4.194
BPADA_6FPDA_unit_1::C32 0.682 1.471 0.046 2.199
BPADA_6FPDA_unit_1::H21 0.168 0.002 0.000 0.171
BPADA_6FPDA_unit_1::C33 0.699 1.511 0.033 2.243
BPADA_6FPDA_unit_1::H22 0.166 0.002 0.000 0.169
BPADA_6FPDA_unit_1::C34 0.698 1.506 0.034 2.238
BPADA_6FPDA_unit_1::C35 0.692 1.490 0.031 2.213
BPADA_6FPDA_unit_1::H23 0.163 0.002 0.000 0.166
BPADA_6FPDA_unit_1::C36 0.692 1.478 0.032 2.203
BPADA_6FPDA_unit_1::H24 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_1::C37 0.682 1.462 0.034 2.179
BPADA_6FPDA_unit_1::C38 0.662 1.424 0.033 2.118
BPADA_6FPDA_unit_1::C39 0.688 1.489 0.037 2.213
BPADA_6FPDA_unit_1::H25 0.162 0.002 0.000 0.165
BPADA_6FPDA_unit_1::C40 0.698 1.508 0.034 2.240
BPADA_6FPDA_unit_1::H26 0.168 0.002 0.000 0.171
BPADA_6FPDA_unit_1::C41 0.697 1.508 0.033 2.238
BPADA_6FPDA_unit_1::C42 0.698 1.506 0.034 2.237
BPADA_6FPDA_unit_1::H27 0.167 0.002 0.000 0.170
BPADA_6FPDA_unit_1::C43 0.698 1.512 0.033 2.243
BPADA_6FPDA_unit_1::H28 0.163 0.002 0.000 0.166
BPADA_6FPDA_unit_1::C44 0.688 1.487 0.048 2.222
BPADA_6FPDA_unit_1::C45 0.656 1.273 0.105 2.035
BPADA_6FPDA_unit_1::C46 0.657 1.271 0.105 2.034
BPADA_6FPDA_unit_1::F1 1.483 3.729 0.011 5.223
BPADA_6FPDA_unit_1::F2 1.483 3.731 0.012 5.226
BPADA_6FPDA_unit_1::F3 1.483 3.734 0.011 5.228
BPADA_6FPDA_unit_1::F4 1.484 3.731 0.011 5.226
BPADA_6FPDA_unit_1::F5 1.483 3.730 0.011 5.224
BPADA_6FPDA_unit_1::F6 1.484 3.728 0.012 5.224
BPADA_6FPDA_unit_1::N3 0.970 2.258 0.027 3.255
BPADA_6FPDA_unit_2::C1 0.705 1.534 0.040 2.279
BPADA_6FPDA_unit_2::H1 0.164 0.002 0.000 0.167
BPADA_6FPDA_unit_2::C2 0.700 1.538 0.039 2.278
BPADA_6FPDA_unit_2::C3 0.698 1.504 0.035 2.237
BPADA_6FPDA_unit_2::C4 0.699 1.516 0.033 2.247
BPADA_6FPDA_unit_2::H2 0.165 0.003 0.000 0.168
BPADA_6FPDA_unit_2::C5 0.688 1.457 0.058 2.203
BPADA_6FPDA_unit_2::C6 0.705 1.521 0.033 2.259
BPADA_6FPDA_unit_2::H3 0.168 0.003 0.000 0.171
BPADA_6FPDA_unit_2::C7 0.697 1.441 0.090 2.229
BPADA_6FPDA_unit_2::C8 0.701 1.455 0.092 2.248
BPADA_6FPDA_unit_2::O1 1.276 2.883 0.023 4.181
BPADA_6FPDA_unit_2::O2 1.279 2.884 0.024 4.188
BPADA_6FPDA_unit_2::O3 1.247 2.928 0.023 4.199
BPADA_6FPDA_unit_2::C9 0.689 1.472 0.057 2.219
BPADA_6FPDA_unit_2::H4 0.169 0.002 0.000 0.171
BPADA_6FPDA_unit_2::C10 0.702 1.521 0.033 2.257
BPADA_6FPDA_unit_2::H5 0.166 0.003 0.000 0.169
BPADA_6FPDA_unit_2::C11 0.700 1.513 0.035 2.247
BPADA_6FPDA_unit_2::C12 0.700 1.528 0.034 2.263
BPADA_6FPDA_unit_2::H6 0.169 0.003 0.000 0.171
BPADA_6FPDA_unit_2::C13 0.700 1.513 0.034 2.248
BPADA_6FPDA_unit_2::H7 0.169 0.003 0.000 0.172
BPADA_6FPDA_unit_2::C14 0.694 1.485 0.038 2.216
BPADA_6FPDA_unit_2::C15 0.659 1.453 0.038 2.149
BPADA_6FPDA_unit_2::C16 0.691 1.471 0.036 2.198
BPADA_6FPDA_unit_2::H8 0.168 0.002 0.000 0.171
BPADA_6FPDA_unit_2::C17 0.701 1.495 0.034 2.230
BPADA_6FPDA_unit_2::H9 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_2::C18 0.703 1.524 0.034 2.261
BPADA_6FPDA_unit_2::C19 0.695 1.491 0.033 2.219
BPADA_6FPDA_unit_2::H10 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_2::C20 0.699 1.509 0.033 2.240
BPADA_6FPDA_unit_2::H11 0.168 0.002 0.000 0.170
BPADA_6FPDA_unit_2::C21 0.688 1.455 0.053 2.196
BPADA_6FPDA_unit_2::O4 1.247 2.913 0.021 4.181
BPADA_6FPDA_unit_2::C22 0.690 1.445 0.056 2.191
BPADA_6FPDA_unit_2::H12 0.163 0.002 0.000 0.165
BPADA_6FPDA_unit_2::C23 0.696 1.503 0.031 2.231
BPADA_6FPDA_unit_2::H13 0.165 0.002 0.000 0.168
BPADA_6FPDA_unit_2::C24 0.695 1.482 0.033 2.211
BPADA_6FPDA_unit_2::C25 0.696 1.502 0.032 2.230
BPADA_6FPDA_unit_2::H14 0.163 0.002 0.000 0.165
BPADA_6FPDA_unit_2::C26 0.699 1.515 0.038 2.252
BPADA_6FPDA_unit_2::C27 0.696 1.524 0.038 2.257
BPADA_6FPDA_unit_2::C28 0.685 1.511 0.027 2.223
BPADA_6FPDA_unit_2::C29 0.682 1.543 0.029 2.254
BPADA_6FPDA_unit_2::C30 0.696 1.438 0.089 2.223
BPADA_6FPDA_unit_2::C31 0.696 1.428 0.088 2.212
BPADA_6FPDA_unit_2::N2 0.962 2.223 0.030 3.216
BPADA_6FPDA_unit_2::H15 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_2::H16 0.168 0.002 0.000 0.170
BPADA_6FPDA_unit_2::H17 0.171 0.002 0.000 0.174
BPADA_6FPDA_unit_2::H18 0.169 0.002 0.000 0.172
BPADA_6FPDA_unit_2::H19 0.168 0.002 0.000 0.170
BPADA_6FPDA_unit_2::H20 0.172 0.003 0.000 0.175
BPADA_6FPDA_unit_2::O5 1.278 2.875 0.024 4.177
BPADA_6FPDA_unit_2::O6 1.277 2.876 0.023 4.175
BPADA_6FPDA_unit_2::C32 0.684 1.477 0.047 2.207
BPADA_6FPDA_unit_2::H21 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_2::C33 0.693 1.497 0.031 2.221
BPADA_6FPDA_unit_2::H22 0.165 0.002 0.000 0.168
BPADA_6FPDA_unit_2::C34 0.698 1.497 0.034 2.229
BPADA_6FPDA_unit_2::C35 0.700 1.514 0.033 2.247
BPADA_6FPDA_unit_2::H23 0.163 0.002 0.000 0.166
BPADA_6FPDA_unit_2::C36 0.706 1.523 0.035 2.264
BPADA_6FPDA_unit_2::H24 0.169 0.003 0.000 0.172
BPADA_6FPDA_unit_2::C37 0.687 1.491 0.037 2.215
BPADA_6FPDA_unit_2::C38 0.669 1.481 0.037 2.187
BPADA_6FPDA_unit_2::C39 0.689 1.493 0.037 2.219
BPADA_6FPDA_unit_2::H25 0.162 0.002 0.000 0.165
BPADA_6FPDA_unit_2::C40 0.697 1.496 0.033 2.226
BPADA_6FPDA_unit_2::H26 0.165 0.002 0.000 0.167
BPADA_6FPDA_unit_2::C41 0.697 1.504 0.032 2.234
BPADA_6FPDA_unit_2::C42 0.701 1.514 0.035 2.249
BPADA_6FPDA_unit_2::H27 0.166 0.002 0.000 0.169
BPADA_6FPDA_unit_2::C43 0.700 1.520 0.033 2.254
BPADA_6FPDA_unit_2::H28 0.163 0.003 0.000 0.166
BPADA_6FPDA_unit_2::C44 0.689 1.492 0.049 2.230
BPADA_6FPDA_unit_2::C45 0.660 1.312 0.115 2.086
BPADA_6FPDA_unit_2::C46 0.659 1.296 0.109 2.063
BPADA_6FPDA_unit_2::F1 1.485 3.732 0.012 5.229
BPADA_6FPDA_unit_2::F2 1.483 3.729 0.011 5.224
BPADA_6FPDA_unit_2::F3 1.485 3.737 0.012 5.234
BPADA_6FPDA_unit_2::F4 1.484 3.738 0.012 5.233
BPADA_6FPDA_unit_2::F5 1.485 3.734 0.012 5.232
BPADA_6FPDA_unit_2::F6 1.485 3.742 0.012 5.239
BPADA_6FPDA_unit_2::N3 0.965 2.237 0.032 3.234
BPADA_6FPDA_unit_3::C1 0.709 1.549 0.042 2.301
BPADA_6FPDA_unit_3::H1 0.164 0.002 0.000 0.166
BPADA_6FPDA_unit_3::C2 0.697 1.534 0.039 2.270
BPADA_6FPDA_unit_3::C3 0.697 1.487 0.034 2.218
BPADA_6FPDA_unit_3::C4 0.699 1.530 0.034 2.263
BPADA_6FPDA_unit_3::H2 0.164 0.002 0.000 0.166
BPADA_6FPDA_unit_3::C5 0.692 1.445 0.056 2.193
BPADA_6FPDA_unit_3::C6 0.695 1.504 0.031 2.231
BPADA_6FPDA_unit_3::H3 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_3::C7 0.697 1.427 0.088 2.211
BPADA_6FPDA_unit_3::C8 0.701 1.460 0.093 2.254
BPADA_6FPDA_unit_3::O1 1.277 2.872 0.023 4.172
BPADA_6FPDA_unit_3::O2 1.278 2.882 0.024 4.184
BPADA_6FPDA_unit_3::O3 1.247 2.930 0.022 4.199
BPADA_6FPDA_unit_3::C9 0.690 1.470 0.055 2.215
BPADA_6FPDA_unit_3::H4 0.168 0.002 0.000 0.171
BPADA_6FPDA_unit_3::C10 0.703 1.527 0.034 2.264
BPADA_6FPDA_unit_3::H5 0.164 0.002 0.000 0.167
BPADA_6FPDA_unit_3::C11 0.703 1.511 0.035 2.249
BPADA_6FPDA_unit_3::C12 0.698 1.515 0.033 2.245
BPADA_6FPDA_unit_3::H6 0.166 0.002 0.000 0.169
BPADA_6FPDA_unit_3::C13 0.697 1.500 0.034 2.231
BPADA_6FPDA_unit_3::H7 0.165 0.002 0.000 0.167
BPADA_6FPDA_unit_3::C14 0.698 1.496 0.038 2.233
BPADA_6FPDA_unit_3::C15 0.657 1.453 0.037 2.147
BPADA_6FPDA_unit_3::C16 0.686 1.448 0.034 2.168
BPADA_6FPDA_unit_3::H8 0.164 0.002 0.000 0.166
BPADA_6FPDA_unit_3::C17 0.698 1.487 0.033 2.218
BPADA_6FPDA_unit_3::H9 0.167 0.002 0.000 0.170
BPADA_6FPDA_unit_3::C18 0.697 1.500 0.032 2.229
BPADA_6FPDA_unit_3::C19 0.693 1.479 0.032 2.205
BPADA_6FPDA_unit_3::H10 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_3::C20 0.691 1.491 0.031 2.213
BPADA_6FPDA_unit_3::H11 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_3::C21 0.682 1.431 0.051 2.164
BPADA_6FPDA_unit_3::O4 1.240 2.910 0.019 4.170
BPADA_6FPDA_unit_3::C22 0.682 1.433 0.054 2.169
BPADA_6FPDA_unit_3::H12 0.160 0.003 0.000 0.163
BPADA_6FPDA_unit_3::C23 0.703 1.520 0.034 2.257
BPADA_6FPDA_unit_3::H13 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_3::C24 0.705 1.510 0.035 2.250
BPADA_6FPDA_unit_3::C25 0.690 1.481 0.030 2.201
BPADA_6FPDA_unit_3::H14 0.163 0.003 0.000 0.165
BPADA_6FPDA_unit_3::C26 0.692 1.494 0.037 2.224
BPADA_6FPDA_unit_3::C27 0.699 1.529 0.041 2.269
BPADA_6FPDA_unit_3::C28 0.684 1.524 0.028 2.236
BPADA_6FPDA_unit_3::C29 0.680 1.495 0.026 2.201
BPADA_6FPDA_unit_3::C30 0.698 1.417 0.088 2.203
BPADA_6FPDA_unit_3::C31 0.697 1.394 0.047 2.137
BPADA_6FPDA_unit_3::N2 0.956 2.205 0.029 3.190
BPADA_6FPDA_unit_3::H15 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_3::H16 0.168 0.002 0.000 0.171
BPADA_6FPDA_unit_3::H17 0.168 0.002 0.000 0.171
BPADA_6FPDA_unit_3::H18 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_3::H19 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_3::H20 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_3::O5 1.264 2.918 0.020 4.202
BPADA_6FPDA_unit_3::O6 1.280 2.878 0.024 4.183
BPADA_6FPDA_unit_3::C32 0.681 1.472 0.046 2.198
BPADA_6FPDA_unit_3::H21 0.166 0.002 0.000 0.169
BPADA_6FPDA_unit_3::C33 0.704 1.522 0.034 2.260
BPADA_6FPDA_unit_3::H22 0.168 0.003 0.000 0.171
BPADA_6FPDA_unit_3::C34 0.701 1.500 0.034 2.235
BPADA_6FPDA_unit_3::C35 0.697 1.494 0.032 2.224
BPADA_6FPDA_unit_3::H23 0.168 0.002 0.000 0.170
BPADA_6FPDA_unit_3::C36 0.694 1.477 0.031 2.202
BPADA_6FPDA_unit_3::H24 0.166 0.002 0.000 0.169
BPADA_6FPDA_unit_3::C37 0.682 1.443 0.033 2.159
BPADA_6FPDA_unit_3::C38 0.658 1.376 0.028 2.062
BPADA_6FPDA_unit_3::C39 0.678 1.451 0.033 2.162
BPADA_6FPDA_unit_3::H25 0.164 0.002 0.000 0.166
BPADA_6FPDA_unit_3::C40 0.693 1.466 0.031 2.190
BPADA_6FPDA_unit_3::H26 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_3::C41 0.689 1.480 0.031 2.201
BPADA_6FPDA_unit_3::C42 0.704 1.513 0.035 2.252
BPADA_6FPDA_unit_3::H27 0.169 0.003 0.000 0.172
BPADA_6FPDA_unit_3::C43 0.703 1.520 0.034 2.256
BPADA_6FPDA_unit_3::H28 0.166 0.003 0.000 0.168
BPADA_6FPDA_unit_3::C44 0.682 1.463 0.045 2.190
BPADA_6FPDA_unit_3::C45 0.656 1.283 0.109 2.047
BPADA_6FPDA_unit_3::C46 0.654 1.268 0.105 2.027
BPADA_6FPDA_unit_3::F1 1.482 3.732 0.011 5.226
BPADA_6FPDA_unit_3::F2 1.484 3.731 0.012 5.227
BPADA_6FPDA_unit_3::F3 1.484 3.727 0.011 5.222
BPADA_6FPDA_unit_3::F4 1.483 3.728 0.012 5.222
BPADA_6FPDA_unit_3::F5 1.484 3.734 0.012 5.230
BPADA_6FPDA_unit_3::F6 1.483 3.727 0.011 5.222
BPADA_6FPDA_unit_3::N3 0.965 2.244 0.032 3.241
BPADA_6FPDA_unit_4::C1 0.693 1.494 0.037 2.223
BPADA_6FPDA_unit_4::H1 0.168 0.003 0.000 0.171
BPADA_6FPDA_unit_4::C2 0.703 1.554 0.041 2.298
BPADA_6FPDA_unit_4::C3 0.705 1.520 0.036 2.262
BPADA_6FPDA_unit_4::C4 0.690 1.483 0.030 2.203
BPADA_6FPDA_unit_4::H2 0.164 0.002 0.000 0.166
BPADA_6FPDA_unit_4::C5 0.684 1.437 0.055 2.176
BPADA_6FPDA_unit_4::C6 0.702 1.528 0.034 2.263
BPADA_6FPDA_unit_4::H3 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_4::C7 0.699 1.452 0.090 2.241
BPADA_6FPDA_unit_4::C8 0.694 1.407 0.087 2.187
BPADA_6FPDA_unit_4::O1 1.278 2.879 0.023 4.179
BPADA_6FPDA_unit_4::O2 1.279 2.877 0.024 4.180
BPADA_6FPDA_unit_4::O3 1.246 2.909 0.020 4.175
BPADA_6FPDA_unit_4::C9 0.683 1.436 0.050 2.169
BPADA_6FPDA_unit_4::H4 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_4::C10 0.695 1.506 0.033 2.233
BPADA_6FPDA_unit_4::H5 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_4::C11 0.696 1.496 0.033 2.225
BPADA_6FPDA_unit_4::C12 0.699 1.502 0.032 2.234
BPADA_6FPDA_unit_4::H6 0.161 0.002 0.000 0.164
BPADA_6FPDA_unit_4::C13 0.697 1.493 0.033 2.222
BPADA_6FPDA_unit_4::H7 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_4::C14 0.692 1.478 0.037 2.206
BPADA_6FPDA_unit_4::C15 0.659 1.464 0.038 2.162
BPADA_6FPDA_unit_4::C16 0.695 1.491 0.038 2.224
BPADA_6FPDA_unit_4::H8 0.164 0.002 0.000 0.167
BPADA_6FPDA_unit_4::C17 0.696 1.496 0.033 2.225
BPADA_6FPDA_unit_4::H9 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_4::C18 0.698 1.518 0.033 2.249
BPADA_6FPDA_unit_4::C19 0.701 1.517 0.035 2.253
BPADA_6FPDA_unit_4::H10 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_4::C20 0.700 1.531 0.034 2.266
BPADA_6FPDA_unit_4::H11 0.168 0.002 0.000 0.171
BPADA_6FPDA_unit_4::C21 0.692 1.467 0.055 2.214
BPADA_6FPDA_unit_4::O4 1.250 2.915 0.022 4.188
BPADA_6FPDA_unit_4::C22 0.691 1.459 0.057 2.206
BPADA_6FPDA_unit_4::H12 0.163 0.002 0.000 0.165
BPADA_6FPDA_unit_4::C23 0.699 1.510 0.033 2.242
BPADA_6FPDA_unit_4::H13 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_4::C24 0.698 1.506 0.034 2.238
BPADA_6FPDA_unit_4::C25 0.698 1.508 0.033 2.239
BPADA_6FPDA_unit_4::H14 0.162 0.002 0.000 0.164
BPADA_6FPDA_unit_4::C26 0.702 1.519 0.039 2.260
BPADA_6FPDA_unit_4::C27 0.704 1.548 0.040 2.292
BPADA_6FPDA_unit_4::C28 0.680 1.514 0.027 2.220
BPADA_6FPDA_unit_4::C29 0.683 1.521 0.028 2.231
BPADA_6FPDA_unit_4::C30 0.698 1.438 0.090 2.226
BPADA_6FPDA_unit_4::C31 0.702 1.467 0.095 2.264
BPADA_6FPDA_unit_4::N2 0.966 2.229 0.031 3.225
BPADA_6FPDA_unit_4::H15 0.167 0.002 0.000 0.170
BPADA_6FPDA_unit_4::H16 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_4::H17 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_4::H18 0.169 0.002 0.000 0.172
BPADA_6FPDA_unit_4::H19 0.164 0.002 0.000 0.166
BPADA_6FPDA_unit_4::H20 0.170 0.002 0.000 0.172
BPADA_6FPDA_unit_4::O5 1.278 2.900 0.024 4.202
BPADA_6FPDA_unit_4::O6 1.280 2.874 0.025 4.179
BPADA_6FPDA_unit_4::C32 0.687 1.489 0.048 2.224
BPADA_6FPDA_unit_4::H21 0.168 0.003 0.000 0.171
BPADA_6FPDA_unit_4::C33 0.696 1.505 0.033 2.234
BPADA_6FPDA_unit_4::H22 0.163 0.002 0.000 0.165
BPADA_6FPDA_unit_4::C34 0.699 1.508 0.033 2.241
BPADA_6FPDA_unit_4::C35 0.703 1.537 0.035 2.274
BPADA_6FPDA_unit_4::H23 0.167 0.003 0.000 0.170
BPADA_6FPDA_unit_4::C36 0.705 1.530 0.036 2.271
BPADA_6FPDA_unit_4::H24 0.168 0.002 0.000 0.171
BPADA_6FPDA_unit_4::C37 0.692 1.508 0.038 2.238
BPADA_6FPDA_unit_4::C38 0.668 1.473 0.037 2.178
BPADA_6FPDA_unit_4::C39 0.690 1.505 0.038 2.233
BPADA_6FPDA_unit_4::H25 0.163 0.002 0.000 0.166
BPADA_6FPDA_unit_4::C40 0.697 1.498 0.034 2.229
BPADA_6FPDA_unit_4::H26 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_4::C41 0.695 1.507 0.033 2.234
BPADA_6FPDA_unit_4::C42 0.704 1.523 0.036 2.262
BPADA_6FPDA_unit_4::H27 0.168 0.002 0.000 0.170
BPADA_6FPDA_unit_4::C43 0.703 1.531 0.034 2.268
BPADA_6FPDA_unit_4::H28 0.164 0.003 0.000 0.167
BPADA_6FPDA_unit_4::C44 0.690 1.498 0.050 2.237
BPADA_6FPDA_unit_4::C45 0.656 1.280 0.108 2.043
BPADA_6FPDA_unit_4::C46 0.661 1.307 0.113 2.080
BPADA_6FPDA_unit_4::F1 1.484 3.732 0.011 5.227
BPADA_6FPDA_unit_4::F2 1.485 3.743 0.013 5.241
BPADA_6FPDA_unit_4::F3 1.486 3.739 0.013 5.239
BPADA_6FPDA_unit_4::F4 1.485 3.731 0.013 5.229
BPADA_6FPDA_unit_4::F5 1.483 3.728 0.011 5.223
BPADA_6FPDA_unit_4::F6 1.483 3.735 0.011 5.229
BPADA_6FPDA_unit_4::N3 0.961 2.204 0.029 3.194
BPADA_6FPDA_unit_5::C1 0.703 1.531 0.040 2.274
BPADA_6FPDA_unit_5::H1 0.162 0.002 0.000 0.164
BPADA_6FPDA_unit_5::C2 0.702 1.546 0.040 2.288
BPADA_6FPDA_unit_5::C3 0.701 1.499 0.034 2.234
BPADA_6FPDA_unit_5::C4 0.700 1.520 0.034 2.253
BPADA_6FPDA_unit_5::H2 0.163 0.002 0.000 0.166
BPADA_6FPDA_unit_5::C5 0.694 1.450 0.056 2.201
BPADA_6FPDA_unit_5::C6 0.698 1.506 0.032 2.237
BPADA_6FPDA_unit_5::H3 0.165 0.002 0.000 0.168
BPADA_6FPDA_unit_5::C7 0.700 1.443 0.089 2.232
BPADA_6FPDA_unit_5::C8 0.698 1.448 0.091 2.237
BPADA_6FPDA_unit_5::O1 1.281 2.871 0.024 4.176
BPADA_6FPDA_unit_5::O2 1.275 2.879 0.023 4.177
BPADA_6FPDA_unit_5::O3 1.251 2.931 0.023 4.206
BPADA_6FPDA_unit_5::C9 0.695 1.474 0.058 2.226
BPADA_6FPDA_unit_5::H4 0.168 0.002 0.000 0.170
BPADA_6FPDA_unit_5::C10 0.703 1.523 0.035 2.261
BPADA_6FPDA_unit_5::H5 0.164 0.002 0.000 0.166
BPADA_6FPDA_unit_5::C11 0.700 1.506 0.034 2.240
BPADA_6FPDA_unit_5::C12 0.697 1.512 0.033 2.243
BPADA_6FPDA_unit_5::H6 0.164 0.002 0.000 0.166
BPADA_6FPDA_unit_5::C13 0.697 1.498 0.033 2.228
BPADA_6FPDA_unit_5::H7 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_5::C14 0.693 1.478 0.037 2.207
BPADA_6FPDA_unit_5::C15 0.658 1.460 0.038 2.157
BPADA_6FPDA_unit_5::C16 0.694 1.471 0.037 2.201
BPADA_6FPDA_unit_5::H8 0.169 0.002 0.000 0.171
BPADA_6FPDA_unit_5::C17 0.697 1.495 0.033 2.226
BPADA_6FPDA_unit_5::H9 0.165 0.002 0.000 0.168
BPADA_6FPDA_unit_5::C18 0.696 1.503 0.032 2.231
BPADA_6FPDA_unit_5::C19 0.698 1.498 0.033 2.229
BPADA_6FPDA_unit_5::H10 0.167 0.002 0.000 0.170
BPADA_6FPDA_unit_5::C20 0.698 1.506 0.033 2.237
BPADA_6FPDA_unit_5::H11 0.164 0.002 0.000 0.167
BPADA_6FPDA_unit_5::C21 0.684 1.439 0.051 2.174
BPADA_6FPDA_unit_5::O4 1.246 2.901 0.020 4.167
BPADA_6FPDA_unit_5::C22 0.686 1.435 0.054 2.174
BPADA_6FPDA_unit_5::H12 0.164 0.002 0.000 0.167
BPADA_6FPDA_unit_5::C23 0.703 1.524 0.034 2.261
BPADA_6FPDA_unit_5::H13 0.170 0.003 0.000 0.172
BPADA_6FPDA_unit_5::C24 0.704 1.516 0.036 2.256
BPADA_6FPDA_unit_5::C25 0.689 1.480 0.030 2.199
BPADA_6FPDA_unit_5::H14 0.162 0.002 0.000 0.165
BPADA_6FPDA_unit_5::C26 0.690 1.490 0.036 2.216
BPADA_6FPDA_unit_5::C27 0.706 1.552 0.041 2.299
BPADA_6FPDA_unit_5::C28 0.682 1.516 0.027 2.225
BPADA_6FPDA_unit_5::C29 0.679 1.522 0.027 2.228
BPADA_6FPDA_unit_5::C30 0.691 1.401 0.085 2.177
BPADA_6FPDA_unit_5::C31 0.701 1.466 0.092 2.260
BPADA_6FPDA_unit_5::N2 0.963 2.219 0.030 3.212
BPADA_6FPDA_unit_5::H15 0.165 0.002 0.000 0.167
BPADA_6FPDA_unit_5::H16 0.171 0.002 0.000 0.173
BPADA_6FPDA_unit_5::H17 0.168 0.002 0.000 0.170
BPADA_6FPDA_unit_5::H18 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_5::H19 0.169 0.002 0.000 0.171
BPADA_6FPDA_unit_5::H20 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_5::O5 1.279 2.879 0.023 4.181
BPADA_6FPDA_unit_5::O6 1.277 2.871 0.023 4.171
BPADA_6FPDA_unit_5::C32 0.684 1.474 0.047 2.205
BPADA_6FPDA_unit_5::H21 0.168 0.002 0.000 0.170
BPADA_6FPDA_unit_5::C33 0.695 1.502 0.030 2.228
BPADA_6FPDA_unit_5::H22 0.163 0.002 0.000 0.166
BPADA_6FPDA_unit_5::C34 0.676 1.411 0.048 2.135
BPADA_6FPDA_unit_5::C35 0.694 1.494 0.032 2.221
BPADA_6FPDA_unit_5::H23 0.165 0.002 0.000 0.167
BPADA_6FPDA_unit_5::C36 0.697 1.492 0.033 2.222
BPADA_6FPDA_unit_5::H24 0.167 0.003 0.000 0.170
BPADA_6FPDA_unit_5::C37 0.687 1.481 0.036 2.203
BPADA_6FPDA_unit_5::C38 0.691 1.472 0.035 2.198
BPADA_6FPDA_unit_5::C39 0.686 1.493 0.037 2.216
BPADA_6FPDA_unit_5::H25 0.163 0.002 0.000 0.165
BPADA_6FPDA_unit_5::C40 0.699 1.486 0.033 2.217
BPADA_6FPDA_unit_5::H26 0.168 0.002 0.000 0.171
BPADA_6FPDA_unit_5::C41 0.695 1.510 0.033 2.237
BPADA_6FPDA_unit_5::C42 0.704 1.509 0.034 2.247
BPADA_6FPDA_unit_5::H27 0.166 0.003 0.000 0.169
BPADA_6FPDA_unit_5::C43 0.701 1.521 0.033 2.255
BPADA_6FPDA_unit_5::H28 0.167 0.003 0.000 0.170
BPADA_6FPDA_unit_5::C44 0.689 1.487 0.049 2.225
BPADA_6FPDA_unit_5::C45 0.825 1.027 0.068 1.920
BPADA_6FPDA_unit_5::C46 0.662 1.301 0.109 2.072
BPADA_6FPDA_unit_5::F1 1.485 3.726 0.011 5.223
BPADA_6FPDA_unit_5::F2 1.485 3.736 0.011 5.233
BPADA_6FPDA_unit_5::F3 1.485 3.741 0.012 5.239
BPADA_6FPDA_unit_5::F4 1.489 3.709 0.012 5.209
BPADA_6FPDA_unit_5::F5 1.489 3.713 0.012 5.214
BPADA_6FPDA_unit_5::F6 1.485 3.700 0.007 5.192
BPADA_6FPDA_unit_5::N3 0.966 2.242 0.032 3.240
BPADA_6FPDA_unit_6::C1 0.697 1.508 0.038 2.243
BPADA_6FPDA_unit_6::H1 0.166 0.003 0.000 0.169
BPADA_6FPDA_unit_6::C2 0.704 1.551 0.041 2.295
BPADA_6FPDA_unit_6::C3 0.706 1.513 0.035 2.253
BPADA_6FPDA_unit_6::C4 0.698 1.505 0.032 2.235
BPADA_6FPDA_unit_6::H2 0.165 0.002 0.000 0.168
BPADA_6FPDA_unit_6::C5 0.691 1.454 0.057 2.202
BPADA_6FPDA_unit_6::C6 0.708 1.506 0.033 2.247
BPADA_6FPDA_unit_6::H3 0.162 0.002 0.000 0.165
BPADA_6FPDA_unit_6::C7 0.704 1.458 0.093 2.254
BPADA_6FPDA_unit_6::C8 0.695 1.431 0.090 2.215
BPADA_6FPDA_unit_6::O1 1.281 2.878 0.024 4.183
BPADA_6FPDA_unit_6::O2 1.278 2.875 0.024 4.176
BPADA_6FPDA_unit_6::O3 1.250 2.925 0.022 4.197
BPADA_6FPDA_unit_6::C9 0.690 1.454 0.054 2.198
BPADA_6FPDA_unit_6::H4 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_6::C10 0.697 1.526 0.033 2.257
BPADA_6FPDA_unit_6::H5 0.166 0.002 0.000 0.169
BPADA_6FPDA_unit_6::C11 0.701 1.509 0.035 2.245
BPADA_6FPDA_unit_6::C12 0.693 1.509 0.032 2.235
BPADA_6FPDA_unit_6::H6 0.164 0.002 0.000 0.167
BPADA_6FPDA_unit_6::C13 0.694 1.493 0.033 2.220
BPADA_6FPDA_unit_6::H7 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_6::C14 0.693 1.496 0.037 2.227
BPADA_6FPDA_unit_6::C15 0.661 1.473 0.039 2.173
BPADA_6FPDA_unit_6::C16 0.693 1.470 0.036 2.199
BPADA_6FPDA_unit_6::H8 0.165 0.002 0.000 0.167
BPADA_6FPDA_unit_6::C17 0.696 1.494 0.033 2.222
BPADA_6FPDA_unit_6::H9 0.165 0.002 0.000 0.167
BPADA_6FPDA_unit_6::C18 0.698 1.508 0.033 2.240
BPADA_6FPDA_unit_6::C19 0.695 1.488 0.032 2.215
BPADA_6FPDA_unit_6::H10 0.165 0.002 0.000 0.167
BPADA_6FPDA_unit_6::C20 0.697 1.503 0.033 2.232
BPADA_6FPDA_unit_6::H11 0.164 0.002 0.000 0.166
BPADA_6FPDA_unit_6::C21 0.690 1.453 0.054 2.197
BPADA_6FPDA_unit_6::O4 1.248 2.918 0.022 4.188
BPADA_6FPDA_unit_6::C22 0.692 1.444 0.057 2.194
BPADA_6FPDA_unit_6::H12 0.163 0.002 0.000 0.166
BPADA_6FPDA_unit_6::C23 0.700 1.497 0.032 2.228
BPADA_6FPDA_unit_6::H13 0.165 0.002 0.000 0.167
BPADA_6FPDA_unit_6::C24 0.700 1.496 0.034 2.230
BPADA_6FPDA_unit_6::C25 0.699 1.505 0.033 2.237
BPADA_6FPDA_unit_6::H14 0.161 0.002 0.000 0.164
BPADA_6FPDA_unit_6::C26 0.704 1.531 0.040 2.274
BPADA_6FPDA_unit_6::C27 0.699 1.532 0.039 2.270
BPADA_6FPDA_unit_6::C28 0.677 1.502 0.026 2.205
BPADA_6FPDA_unit_6::C29 0.684 1.517 0.028 2.230
BPADA_6FPDA_unit_6::C30 0.702 1.443 0.091 2.236
BPADA_6FPDA_unit_6::C31 0.700 1.442 0.090 2.232
BPADA_6FPDA_unit_6::N2 0.970 2.237 0.032 3.238
BPADA_6FPDA_unit_6::H15 0.165 0.002 0.000 0.168
BPADA_6FPDA_unit_6::H16 0.165 0.002 0.000 0.168
BPADA_6FPDA_unit_6::H17 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_6::H18 0.168 0.002 0.000 0.170
BPADA_6FPDA_unit_6::H19 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_6::H20 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_6::O5 1.276 2.880 0.023 4.179
BPADA_6FPDA_unit_6::O6 1.281 2.874 0.025 4.179
BPADA_6FPDA_unit_6::C32 0.694 1.482 0.051 2.227
BPADA_6FPDA_unit_6::H21 0.168 0.003 0.000 0.170
BPADA_6FPDA_unit_6::C33 0.699 1.513 0.033 2.245
BPADA_6FPDA_unit_6::H22 0.166 0.002 0.000 0.169
BPADA_6FPDA_unit_6::C34 0.702 1.496 0.034 2.231
BPADA_6FPDA_unit_6::C35 0.700 1.517 0.033 2.250
BPADA_6FPDA_unit_6::H23 0.161 0.002 0.000 0.163
BPADA_6FPDA_unit_6::C36 0.714 1.487 0.035 2.235
BPADA_6FPDA_unit_6::H24 0.168 0.003 0.000 0.171
BPADA_6FPDA_unit_6::C37 0.689 1.494 0.038 2.221
BPADA_6FPDA_unit_6::C38 0.671 1.364 0.050 2.085
BPADA_6FPDA_unit_6::C39 0.689 1.475 0.035 2.199
BPADA_6FPDA_unit_6::H25 0.168 0.002 0.000 0.170
BPADA_6FPDA_unit_6::C40 0.705 1.503 0.034 2.241
BPADA_6FPDA_unit_6::H26 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_6::C41 0.702 1.506 0.034 2.242
BPADA_6FPDA_unit_6::C42 0.700 1.493 0.033 2.226
BPADA_6FPDA_unit_6::H27 0.169 0.003 0.000 0.171
BPADA_6FPDA_unit_6::C43 0.696 1.501 0.033 2.230
BPADA_6FPDA_unit_6::H28 0.165 0.002 0.000 0.168
BPADA_6FPDA_unit_6::C44 0.697 1.496 0.034 2.227
BPADA_6FPDA_unit_6::C45 0.664 1.317 0.105 2.086
BPADA_6FPDA_unit_6::C46 0.658 1.290 0.109 2.058
BPADA_6FPDA_unit_6::F1 1.483 3.749 0.012 5.244
BPADA_6FPDA_unit_6::F2 1.484 3.729 0.012 5.224
BPADA_6FPDA_unit_6::F3 1.484 3.736 0.012 5.232
BPADA_6FPDA_unit_6::F4 1.481 3.719 0.010 5.210
BPADA_6FPDA_unit_6::F5 1.484 3.722 0.008 5.213
BPADA_6FPDA_unit_6::F6 1.481 3.704 0.007 5.192
BPADA_6FPDA_unit_6::N3 0.965 2.243 0.032 3.240
H_head 0.157 0.004 0.000 0.161
H_tail 0.165 0.002 0.000 0.167
Analysis of the electronic structure:
The system is a semiconductor with a direct gap of 0.738 eV.
The valence band (#901) maximum is located near (0.00 0.00 0.00), at -0.119 eV with respect to the Fermi level.
The conduction band (#902) minimum is located near (0.00 0.00 0.00), at 0.618 eV with respect to the Fermi level.
The center of the gap is located at 0.249500 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 0.172 x 0.172 x 0.172 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 1024:Stage_1/CHGCAR
There are 8 symmetry-unique k-points
Density: 1.330 Mg/m^3
Atomic partial charges (electron charges):
Atom s p d total
----- -------- -------- -------- --------
BPADA_6FPDA_unit_1::C1 0.701 1.522 0.039 2.263
BPADA_6FPDA_unit_1::H1 0.164 0.002 0.000 0.167
BPADA_6FPDA_unit_1::C2 0.698 1.527 0.038 2.263
BPADA_6FPDA_unit_1::C3 0.696 1.491 0.033 2.220
BPADA_6FPDA_unit_1::C4 0.702 1.509 0.033 2.245
BPADA_6FPDA_unit_1::H2 0.161 0.002 0.000 0.163
BPADA_6FPDA_unit_1::C5 0.689 1.453 0.056 2.198
BPADA_6FPDA_unit_1::C6 0.696 1.492 0.031 2.220
BPADA_6FPDA_unit_1::H3 0.163 0.002 0.000 0.165
BPADA_6FPDA_unit_1::C7 0.694 1.427 0.086 2.207
BPADA_6FPDA_unit_1::C8 0.697 1.443 0.091 2.231
BPADA_6FPDA_unit_1::O1 1.278 2.851 0.022 4.151
BPADA_6FPDA_unit_1::O2 1.276 2.875 0.023 4.173
BPADA_6FPDA_unit_1::O3 1.254 2.908 0.022 4.184
BPADA_6FPDA_unit_1::C9 0.690 1.459 0.054 2.203
BPADA_6FPDA_unit_1::H4 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_1::C10 0.697 1.520 0.033 2.250
BPADA_6FPDA_unit_1::H5 0.168 0.003 0.000 0.171
BPADA_6FPDA_unit_1::C11 0.698 1.500 0.034 2.231
BPADA_6FPDA_unit_1::C12 0.702 1.529 0.034 2.266
BPADA_6FPDA_unit_1::H6 0.167 0.002 0.000 0.170
BPADA_6FPDA_unit_1::C13 0.698 1.506 0.034 2.238
BPADA_6FPDA_unit_1::H7 0.168 0.002 0.000 0.171
BPADA_6FPDA_unit_1::C14 0.694 1.489 0.037 2.220
BPADA_6FPDA_unit_1::C15 0.659 1.466 0.039 2.164
BPADA_6FPDA_unit_1::C16 0.694 1.489 0.038 2.221
BPADA_6FPDA_unit_1::H8 0.169 0.002 0.000 0.172
BPADA_6FPDA_unit_1::C17 0.705 1.526 0.035 2.266
BPADA_6FPDA_unit_1::H9 0.172 0.003 0.000 0.174
BPADA_6FPDA_unit_1::C18 0.704 1.523 0.034 2.262
BPADA_6FPDA_unit_1::C19 0.697 1.503 0.033 2.233
BPADA_6FPDA_unit_1::H10 0.169 0.002 0.000 0.171
BPADA_6FPDA_unit_1::C20 0.694 1.507 0.033 2.233
BPADA_6FPDA_unit_1::H11 0.167 0.002 0.000 0.170
BPADA_6FPDA_unit_1::C21 0.685 1.456 0.053 2.195
BPADA_6FPDA_unit_1::O4 1.242 2.919 0.020 4.181
BPADA_6FPDA_unit_1::C22 0.685 1.434 0.055 2.174
BPADA_6FPDA_unit_1::H12 0.165 0.002 0.000 0.167
BPADA_6FPDA_unit_1::C23 0.696 1.490 0.031 2.217
BPADA_6FPDA_unit_1::H13 0.165 0.002 0.000 0.168
BPADA_6FPDA_unit_1::C24 0.695 1.490 0.033 2.219
BPADA_6FPDA_unit_1::C25 0.696 1.511 0.032 2.239
BPADA_6FPDA_unit_1::H14 0.165 0.002 0.000 0.167
BPADA_6FPDA_unit_1::C26 0.701 1.527 0.040 2.267
BPADA_6FPDA_unit_1::C27 0.696 1.523 0.038 2.256
BPADA_6FPDA_unit_1::C28 0.678 1.504 0.026 2.208
BPADA_6FPDA_unit_1::C29 0.682 1.528 0.028 2.238
BPADA_6FPDA_unit_1::C30 0.700 1.449 0.092 2.241
BPADA_6FPDA_unit_1::C31 0.695 1.424 0.088 2.208
BPADA_6FPDA_unit_1::N2 0.962 2.216 0.029 3.208
BPADA_6FPDA_unit_1::H15 0.165 0.002 0.000 0.167
BPADA_6FPDA_unit_1::H16 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_1::H17 0.167 0.002 0.000 0.170
BPADA_6FPDA_unit_1::H18 0.169 0.002 0.000 0.171
BPADA_6FPDA_unit_1::H19 0.167 0.002 0.000 0.170
BPADA_6FPDA_unit_1::H20 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_1::O5 1.277 2.881 0.024 4.181
BPADA_6FPDA_unit_1::O6 1.279 2.891 0.024 4.194
BPADA_6FPDA_unit_1::C32 0.682 1.471 0.046 2.199
BPADA_6FPDA_unit_1::H21 0.168 0.002 0.000 0.171
BPADA_6FPDA_unit_1::C33 0.699 1.511 0.033 2.243
BPADA_6FPDA_unit_1::H22 0.166 0.002 0.000 0.169
BPADA_6FPDA_unit_1::C34 0.698 1.506 0.034 2.238
BPADA_6FPDA_unit_1::C35 0.692 1.490 0.031 2.212
BPADA_6FPDA_unit_1::H23 0.163 0.002 0.000 0.166
BPADA_6FPDA_unit_1::C36 0.692 1.478 0.032 2.202
BPADA_6FPDA_unit_1::H24 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_1::C37 0.682 1.462 0.034 2.178
BPADA_6FPDA_unit_1::C38 0.662 1.424 0.033 2.118
BPADA_6FPDA_unit_1::C39 0.688 1.489 0.037 2.214
BPADA_6FPDA_unit_1::H25 0.162 0.002 0.000 0.165
BPADA_6FPDA_unit_1::C40 0.698 1.508 0.034 2.240
BPADA_6FPDA_unit_1::H26 0.168 0.002 0.000 0.171
BPADA_6FPDA_unit_1::C41 0.697 1.508 0.033 2.238
BPADA_6FPDA_unit_1::C42 0.698 1.505 0.034 2.237
BPADA_6FPDA_unit_1::H27 0.167 0.002 0.000 0.170
BPADA_6FPDA_unit_1::C43 0.698 1.513 0.033 2.244
BPADA_6FPDA_unit_1::H28 0.163 0.002 0.000 0.166
BPADA_6FPDA_unit_1::C44 0.688 1.487 0.048 2.223
BPADA_6FPDA_unit_1::C45 0.656 1.273 0.105 2.035
BPADA_6FPDA_unit_1::C46 0.657 1.271 0.105 2.034
BPADA_6FPDA_unit_1::F1 1.483 3.729 0.011 5.223
BPADA_6FPDA_unit_1::F2 1.483 3.731 0.012 5.226
BPADA_6FPDA_unit_1::F3 1.483 3.734 0.011 5.228
BPADA_6FPDA_unit_1::F4 1.484 3.731 0.011 5.226
BPADA_6FPDA_unit_1::F5 1.483 3.730 0.011 5.224
BPADA_6FPDA_unit_1::F6 1.484 3.728 0.012 5.224
BPADA_6FPDA_unit_1::N3 0.970 2.258 0.027 3.255
BPADA_6FPDA_unit_2::C1 0.705 1.534 0.040 2.279
BPADA_6FPDA_unit_2::H1 0.164 0.002 0.000 0.167
BPADA_6FPDA_unit_2::C2 0.700 1.540 0.039 2.279
BPADA_6FPDA_unit_2::C3 0.698 1.504 0.035 2.237
BPADA_6FPDA_unit_2::C4 0.699 1.517 0.033 2.248
BPADA_6FPDA_unit_2::H2 0.165 0.003 0.000 0.168
BPADA_6FPDA_unit_2::C5 0.688 1.457 0.058 2.203
BPADA_6FPDA_unit_2::C6 0.705 1.523 0.033 2.261
BPADA_6FPDA_unit_2::H3 0.168 0.003 0.000 0.171
BPADA_6FPDA_unit_2::C7 0.697 1.441 0.090 2.229
BPADA_6FPDA_unit_2::C8 0.701 1.455 0.092 2.248
BPADA_6FPDA_unit_2::O1 1.276 2.883 0.023 4.181
BPADA_6FPDA_unit_2::O2 1.279 2.884 0.024 4.188
BPADA_6FPDA_unit_2::O3 1.247 2.935 0.023 4.206
BPADA_6FPDA_unit_2::C9 0.689 1.476 0.057 2.222
BPADA_6FPDA_unit_2::H4 0.169 0.002 0.000 0.171
BPADA_6FPDA_unit_2::C10 0.702 1.525 0.033 2.260
BPADA_6FPDA_unit_2::H5 0.166 0.003 0.000 0.169
BPADA_6FPDA_unit_2::C11 0.700 1.513 0.035 2.247
BPADA_6FPDA_unit_2::C12 0.700 1.529 0.034 2.263
BPADA_6FPDA_unit_2::H6 0.169 0.003 0.000 0.171
BPADA_6FPDA_unit_2::C13 0.700 1.515 0.034 2.250
BPADA_6FPDA_unit_2::H7 0.169 0.003 0.000 0.172
BPADA_6FPDA_unit_2::C14 0.694 1.489 0.038 2.220
BPADA_6FPDA_unit_2::C15 0.658 1.453 0.038 2.150
BPADA_6FPDA_unit_2::C16 0.691 1.471 0.036 2.198
BPADA_6FPDA_unit_2::H8 0.168 0.002 0.000 0.170
BPADA_6FPDA_unit_2::C17 0.701 1.495 0.034 2.230
BPADA_6FPDA_unit_2::H9 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_2::C18 0.703 1.524 0.034 2.261
BPADA_6FPDA_unit_2::C19 0.695 1.491 0.033 2.219
BPADA_6FPDA_unit_2::H10 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_2::C20 0.699 1.509 0.033 2.240
BPADA_6FPDA_unit_2::H11 0.168 0.002 0.000 0.170
BPADA_6FPDA_unit_2::C21 0.688 1.455 0.053 2.196
BPADA_6FPDA_unit_2::O4 1.247 2.913 0.021 4.181
BPADA_6FPDA_unit_2::C22 0.690 1.445 0.056 2.191
BPADA_6FPDA_unit_2::H12 0.163 0.002 0.000 0.165
BPADA_6FPDA_unit_2::C23 0.696 1.503 0.031 2.231
BPADA_6FPDA_unit_2::H13 0.165 0.002 0.000 0.168
BPADA_6FPDA_unit_2::C24 0.695 1.482 0.033 2.211
BPADA_6FPDA_unit_2::C25 0.696 1.502 0.032 2.230
BPADA_6FPDA_unit_2::H14 0.163 0.002 0.000 0.165
BPADA_6FPDA_unit_2::C26 0.699 1.515 0.038 2.252
BPADA_6FPDA_unit_2::C27 0.696 1.524 0.038 2.257
BPADA_6FPDA_unit_2::C28 0.685 1.512 0.027 2.224
BPADA_6FPDA_unit_2::C29 0.682 1.543 0.029 2.254
BPADA_6FPDA_unit_2::C30 0.696 1.438 0.089 2.223
BPADA_6FPDA_unit_2::C31 0.696 1.428 0.088 2.212
BPADA_6FPDA_unit_2::N2 0.962 2.223 0.030 3.216
BPADA_6FPDA_unit_2::H15 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_2::H16 0.168 0.002 0.000 0.171
BPADA_6FPDA_unit_2::H17 0.171 0.002 0.000 0.174
BPADA_6FPDA_unit_2::H18 0.169 0.002 0.000 0.172
BPADA_6FPDA_unit_2::H19 0.168 0.002 0.000 0.170
BPADA_6FPDA_unit_2::H20 0.172 0.003 0.000 0.175
BPADA_6FPDA_unit_2::O5 1.278 2.875 0.024 4.177
BPADA_6FPDA_unit_2::O6 1.277 2.876 0.023 4.175
BPADA_6FPDA_unit_2::C32 0.684 1.477 0.047 2.207
BPADA_6FPDA_unit_2::H21 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_2::C33 0.693 1.497 0.031 2.221
BPADA_6FPDA_unit_2::H22 0.165 0.002 0.000 0.168
BPADA_6FPDA_unit_2::C34 0.698 1.497 0.034 2.229
BPADA_6FPDA_unit_2::C35 0.700 1.514 0.033 2.247
BPADA_6FPDA_unit_2::H23 0.163 0.002 0.000 0.166
BPADA_6FPDA_unit_2::C36 0.706 1.523 0.035 2.264
BPADA_6FPDA_unit_2::H24 0.169 0.003 0.000 0.172
BPADA_6FPDA_unit_2::C37 0.687 1.491 0.037 2.215
BPADA_6FPDA_unit_2::C38 0.669 1.481 0.037 2.187
BPADA_6FPDA_unit_2::C39 0.689 1.493 0.037 2.219
BPADA_6FPDA_unit_2::H25 0.162 0.002 0.000 0.165
BPADA_6FPDA_unit_2::C40 0.697 1.496 0.033 2.226
BPADA_6FPDA_unit_2::H26 0.165 0.002 0.000 0.167
BPADA_6FPDA_unit_2::C41 0.697 1.504 0.032 2.234
BPADA_6FPDA_unit_2::C42 0.701 1.514 0.035 2.249
BPADA_6FPDA_unit_2::H27 0.166 0.002 0.000 0.169
BPADA_6FPDA_unit_2::C43 0.700 1.520 0.033 2.254
BPADA_6FPDA_unit_2::H28 0.163 0.003 0.000 0.166
BPADA_6FPDA_unit_2::C44 0.689 1.492 0.049 2.230
BPADA_6FPDA_unit_2::C45 0.660 1.312 0.115 2.086
BPADA_6FPDA_unit_2::C46 0.659 1.296 0.109 2.063
BPADA_6FPDA_unit_2::F1 1.485 3.732 0.012 5.229
BPADA_6FPDA_unit_2::F2 1.483 3.729 0.011 5.224
BPADA_6FPDA_unit_2::F3 1.485 3.737 0.012 5.234
BPADA_6FPDA_unit_2::F4 1.484 3.737 0.012 5.233
BPADA_6FPDA_unit_2::F5 1.485 3.734 0.012 5.232
BPADA_6FPDA_unit_2::F6 1.485 3.742 0.012 5.239
BPADA_6FPDA_unit_2::N3 0.965 2.238 0.032 3.235
BPADA_6FPDA_unit_3::C1 0.709 1.549 0.042 2.301
BPADA_6FPDA_unit_3::H1 0.164 0.002 0.000 0.166
BPADA_6FPDA_unit_3::C2 0.697 1.533 0.039 2.270
BPADA_6FPDA_unit_3::C3 0.697 1.487 0.034 2.218
BPADA_6FPDA_unit_3::C4 0.699 1.530 0.034 2.263
BPADA_6FPDA_unit_3::H2 0.164 0.002 0.000 0.166
BPADA_6FPDA_unit_3::C5 0.692 1.445 0.056 2.193
BPADA_6FPDA_unit_3::C6 0.695 1.504 0.031 2.231
BPADA_6FPDA_unit_3::H3 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_3::C7 0.697 1.427 0.088 2.211
BPADA_6FPDA_unit_3::C8 0.701 1.460 0.093 2.254
BPADA_6FPDA_unit_3::O1 1.277 2.872 0.023 4.172
BPADA_6FPDA_unit_3::O2 1.278 2.882 0.024 4.183
BPADA_6FPDA_unit_3::O3 1.247 2.930 0.022 4.199
BPADA_6FPDA_unit_3::C9 0.690 1.470 0.055 2.215
BPADA_6FPDA_unit_3::H4 0.168 0.002 0.000 0.171
BPADA_6FPDA_unit_3::C10 0.703 1.527 0.034 2.264
BPADA_6FPDA_unit_3::H5 0.164 0.002 0.000 0.167
BPADA_6FPDA_unit_3::C11 0.703 1.511 0.035 2.249
BPADA_6FPDA_unit_3::C12 0.698 1.515 0.033 2.245
BPADA_6FPDA_unit_3::H6 0.166 0.002 0.000 0.169
BPADA_6FPDA_unit_3::C13 0.697 1.500 0.034 2.231
BPADA_6FPDA_unit_3::H7 0.165 0.002 0.000 0.167
BPADA_6FPDA_unit_3::C14 0.698 1.496 0.038 2.233
BPADA_6FPDA_unit_3::C15 0.657 1.453 0.037 2.147
BPADA_6FPDA_unit_3::C16 0.686 1.448 0.034 2.168
BPADA_6FPDA_unit_3::H8 0.164 0.002 0.000 0.166
BPADA_6FPDA_unit_3::C17 0.698 1.487 0.033 2.218
BPADA_6FPDA_unit_3::H9 0.167 0.002 0.000 0.170
BPADA_6FPDA_unit_3::C18 0.697 1.500 0.032 2.229
BPADA_6FPDA_unit_3::C19 0.693 1.479 0.032 2.205
BPADA_6FPDA_unit_3::H10 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_3::C20 0.691 1.491 0.031 2.213
BPADA_6FPDA_unit_3::H11 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_3::C21 0.682 1.431 0.051 2.164
BPADA_6FPDA_unit_3::O4 1.240 2.910 0.019 4.170
BPADA_6FPDA_unit_3::C22 0.682 1.433 0.054 2.169
BPADA_6FPDA_unit_3::H12 0.160 0.003 0.000 0.163
BPADA_6FPDA_unit_3::C23 0.703 1.520 0.034 2.257
BPADA_6FPDA_unit_3::H13 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_3::C24 0.705 1.510 0.035 2.250
BPADA_6FPDA_unit_3::C25 0.690 1.481 0.030 2.201
BPADA_6FPDA_unit_3::H14 0.163 0.003 0.000 0.165
BPADA_6FPDA_unit_3::C26 0.692 1.494 0.037 2.224
BPADA_6FPDA_unit_3::C27 0.699 1.529 0.041 2.269
BPADA_6FPDA_unit_3::C28 0.684 1.524 0.028 2.236
BPADA_6FPDA_unit_3::C29 0.680 1.495 0.026 2.201
BPADA_6FPDA_unit_3::C30 0.698 1.417 0.088 2.203
BPADA_6FPDA_unit_3::C31 0.697 1.394 0.047 2.137
BPADA_6FPDA_unit_3::N2 0.956 2.205 0.029 3.190
BPADA_6FPDA_unit_3::H15 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_3::H16 0.168 0.002 0.000 0.171
BPADA_6FPDA_unit_3::H17 0.168 0.002 0.000 0.171
BPADA_6FPDA_unit_3::H18 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_3::H19 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_3::H20 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_3::O5 1.264 2.921 0.020 4.205
BPADA_6FPDA_unit_3::O6 1.280 2.878 0.024 4.183
BPADA_6FPDA_unit_3::C32 0.681 1.472 0.046 2.198
BPADA_6FPDA_unit_3::H21 0.166 0.002 0.000 0.169
BPADA_6FPDA_unit_3::C33 0.704 1.522 0.034 2.260
BPADA_6FPDA_unit_3::H22 0.168 0.003 0.000 0.171
BPADA_6FPDA_unit_3::C34 0.701 1.500 0.034 2.235
BPADA_6FPDA_unit_3::C35 0.697 1.494 0.032 2.224
BPADA_6FPDA_unit_3::H23 0.168 0.002 0.000 0.170
BPADA_6FPDA_unit_3::C36 0.694 1.477 0.031 2.202
BPADA_6FPDA_unit_3::H24 0.166 0.002 0.000 0.169
BPADA_6FPDA_unit_3::C37 0.682 1.443 0.033 2.159
BPADA_6FPDA_unit_3::C38 0.658 1.376 0.028 2.062
BPADA_6FPDA_unit_3::C39 0.678 1.450 0.033 2.162
BPADA_6FPDA_unit_3::H25 0.164 0.002 0.000 0.166
BPADA_6FPDA_unit_3::C40 0.693 1.466 0.031 2.190
BPADA_6FPDA_unit_3::H26 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_3::C41 0.689 1.480 0.031 2.201
BPADA_6FPDA_unit_3::C42 0.704 1.513 0.035 2.252
BPADA_6FPDA_unit_3::H27 0.169 0.003 0.000 0.172
BPADA_6FPDA_unit_3::C43 0.703 1.519 0.034 2.256
BPADA_6FPDA_unit_3::H28 0.166 0.003 0.000 0.168
BPADA_6FPDA_unit_3::C44 0.682 1.463 0.045 2.190
BPADA_6FPDA_unit_3::C45 0.656 1.283 0.109 2.047
BPADA_6FPDA_unit_3::C46 0.654 1.268 0.105 2.027
BPADA_6FPDA_unit_3::F1 1.482 3.732 0.011 5.226
BPADA_6FPDA_unit_3::F2 1.484 3.731 0.012 5.227
BPADA_6FPDA_unit_3::F3 1.484 3.727 0.011 5.222
BPADA_6FPDA_unit_3::F4 1.483 3.728 0.012 5.222
BPADA_6FPDA_unit_3::F5 1.484 3.734 0.012 5.230
BPADA_6FPDA_unit_3::F6 1.483 3.727 0.011 5.222
BPADA_6FPDA_unit_3::N3 0.965 2.243 0.032 3.241
BPADA_6FPDA_unit_4::C1 0.693 1.494 0.037 2.223
BPADA_6FPDA_unit_4::H1 0.168 0.003 0.000 0.171
BPADA_6FPDA_unit_4::C2 0.703 1.554 0.041 2.298
BPADA_6FPDA_unit_4::C3 0.705 1.520 0.036 2.262
BPADA_6FPDA_unit_4::C4 0.690 1.482 0.030 2.202
BPADA_6FPDA_unit_4::H2 0.164 0.002 0.000 0.166
BPADA_6FPDA_unit_4::C5 0.684 1.437 0.055 2.176
BPADA_6FPDA_unit_4::C6 0.702 1.527 0.034 2.263
BPADA_6FPDA_unit_4::H3 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_4::C7 0.699 1.452 0.090 2.241
BPADA_6FPDA_unit_4::C8 0.694 1.407 0.087 2.188
BPADA_6FPDA_unit_4::O1 1.278 2.879 0.023 4.179
BPADA_6FPDA_unit_4::O2 1.279 2.877 0.024 4.180
BPADA_6FPDA_unit_4::O3 1.246 2.907 0.020 4.173
BPADA_6FPDA_unit_4::C9 0.683 1.435 0.050 2.168
BPADA_6FPDA_unit_4::H4 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_4::C10 0.695 1.505 0.033 2.232
BPADA_6FPDA_unit_4::H5 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_4::C11 0.696 1.495 0.033 2.224
BPADA_6FPDA_unit_4::C12 0.699 1.502 0.032 2.233
BPADA_6FPDA_unit_4::H6 0.161 0.002 0.000 0.164
BPADA_6FPDA_unit_4::C13 0.697 1.492 0.033 2.222
BPADA_6FPDA_unit_4::H7 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_4::C14 0.692 1.476 0.037 2.205
BPADA_6FPDA_unit_4::C15 0.659 1.464 0.038 2.161
BPADA_6FPDA_unit_4::C16 0.695 1.487 0.038 2.220
BPADA_6FPDA_unit_4::H8 0.164 0.002 0.000 0.167
BPADA_6FPDA_unit_4::C17 0.696 1.495 0.033 2.224
BPADA_6FPDA_unit_4::H9 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_4::C18 0.698 1.516 0.033 2.247
BPADA_6FPDA_unit_4::C19 0.701 1.516 0.035 2.252
BPADA_6FPDA_unit_4::H10 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_4::C20 0.700 1.530 0.034 2.264
BPADA_6FPDA_unit_4::H11 0.168 0.002 0.000 0.171
BPADA_6FPDA_unit_4::C21 0.692 1.464 0.055 2.210
BPADA_6FPDA_unit_4::O4 1.250 2.910 0.022 4.183
BPADA_6FPDA_unit_4::C22 0.691 1.458 0.057 2.206
BPADA_6FPDA_unit_4::H12 0.163 0.002 0.000 0.165
BPADA_6FPDA_unit_4::C23 0.699 1.509 0.033 2.241
BPADA_6FPDA_unit_4::H13 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_4::C24 0.698 1.506 0.034 2.238
BPADA_6FPDA_unit_4::C25 0.698 1.508 0.033 2.238
BPADA_6FPDA_unit_4::H14 0.162 0.002 0.000 0.164
BPADA_6FPDA_unit_4::C26 0.702 1.519 0.039 2.260
BPADA_6FPDA_unit_4::C27 0.704 1.547 0.040 2.291
BPADA_6FPDA_unit_4::C28 0.680 1.513 0.027 2.220
BPADA_6FPDA_unit_4::C29 0.683 1.521 0.028 2.231
BPADA_6FPDA_unit_4::C30 0.698 1.438 0.090 2.226
BPADA_6FPDA_unit_4::C31 0.702 1.467 0.095 2.264
BPADA_6FPDA_unit_4::N2 0.966 2.228 0.031 3.225
BPADA_6FPDA_unit_4::H15 0.167 0.002 0.000 0.170
BPADA_6FPDA_unit_4::H16 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_4::H17 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_4::H18 0.169 0.002 0.000 0.172
BPADA_6FPDA_unit_4::H19 0.164 0.002 0.000 0.166
BPADA_6FPDA_unit_4::H20 0.170 0.002 0.000 0.172
BPADA_6FPDA_unit_4::O5 1.278 2.900 0.024 4.202
BPADA_6FPDA_unit_4::O6 1.280 2.874 0.025 4.179
BPADA_6FPDA_unit_4::C32 0.687 1.489 0.048 2.224
BPADA_6FPDA_unit_4::H21 0.168 0.003 0.000 0.171
BPADA_6FPDA_unit_4::C33 0.696 1.505 0.033 2.234
BPADA_6FPDA_unit_4::H22 0.163 0.002 0.000 0.165
BPADA_6FPDA_unit_4::C34 0.699 1.508 0.033 2.241
BPADA_6FPDA_unit_4::C35 0.703 1.536 0.035 2.274
BPADA_6FPDA_unit_4::H23 0.167 0.003 0.000 0.170
BPADA_6FPDA_unit_4::C36 0.705 1.530 0.036 2.271
BPADA_6FPDA_unit_4::H24 0.168 0.002 0.000 0.171
BPADA_6FPDA_unit_4::C37 0.692 1.507 0.038 2.238
BPADA_6FPDA_unit_4::C38 0.668 1.473 0.037 2.178
BPADA_6FPDA_unit_4::C39 0.690 1.504 0.038 2.232
BPADA_6FPDA_unit_4::H25 0.163 0.002 0.000 0.166
BPADA_6FPDA_unit_4::C40 0.697 1.498 0.034 2.229
BPADA_6FPDA_unit_4::H26 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_4::C41 0.695 1.506 0.033 2.234
BPADA_6FPDA_unit_4::C42 0.704 1.523 0.036 2.262
BPADA_6FPDA_unit_4::H27 0.168 0.002 0.000 0.170
BPADA_6FPDA_unit_4::C43 0.703 1.530 0.034 2.268
BPADA_6FPDA_unit_4::H28 0.164 0.003 0.000 0.167
BPADA_6FPDA_unit_4::C44 0.690 1.497 0.050 2.236
BPADA_6FPDA_unit_4::C45 0.656 1.279 0.108 2.043
BPADA_6FPDA_unit_4::C46 0.661 1.307 0.113 2.080
BPADA_6FPDA_unit_4::F1 1.484 3.732 0.011 5.227
BPADA_6FPDA_unit_4::F2 1.485 3.743 0.013 5.241
BPADA_6FPDA_unit_4::F3 1.486 3.739 0.013 5.239
BPADA_6FPDA_unit_4::F4 1.485 3.731 0.013 5.229
BPADA_6FPDA_unit_4::F5 1.483 3.728 0.011 5.223
BPADA_6FPDA_unit_4::F6 1.483 3.735 0.011 5.229
BPADA_6FPDA_unit_4::N3 0.961 2.204 0.029 3.194
BPADA_6FPDA_unit_5::C1 0.703 1.531 0.040 2.274
BPADA_6FPDA_unit_5::H1 0.162 0.002 0.000 0.164
BPADA_6FPDA_unit_5::C2 0.702 1.546 0.040 2.288
BPADA_6FPDA_unit_5::C3 0.701 1.499 0.034 2.234
BPADA_6FPDA_unit_5::C4 0.700 1.520 0.034 2.253
BPADA_6FPDA_unit_5::H2 0.163 0.002 0.000 0.166
BPADA_6FPDA_unit_5::C5 0.694 1.450 0.056 2.200
BPADA_6FPDA_unit_5::C6 0.698 1.506 0.032 2.237
BPADA_6FPDA_unit_5::H3 0.165 0.002 0.000 0.168
BPADA_6FPDA_unit_5::C7 0.700 1.443 0.089 2.232
BPADA_6FPDA_unit_5::C8 0.698 1.448 0.091 2.237
BPADA_6FPDA_unit_5::O1 1.281 2.871 0.024 4.176
BPADA_6FPDA_unit_5::O2 1.275 2.879 0.023 4.176
BPADA_6FPDA_unit_5::O3 1.251 2.931 0.023 4.206
BPADA_6FPDA_unit_5::C9 0.695 1.474 0.058 2.226
BPADA_6FPDA_unit_5::H4 0.168 0.002 0.000 0.170
BPADA_6FPDA_unit_5::C10 0.703 1.523 0.035 2.261
BPADA_6FPDA_unit_5::H5 0.164 0.002 0.000 0.166
BPADA_6FPDA_unit_5::C11 0.700 1.506 0.034 2.240
BPADA_6FPDA_unit_5::C12 0.697 1.512 0.033 2.243
BPADA_6FPDA_unit_5::H6 0.164 0.002 0.000 0.166
BPADA_6FPDA_unit_5::C13 0.697 1.498 0.033 2.228
BPADA_6FPDA_unit_5::H7 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_5::C14 0.693 1.478 0.037 2.208
BPADA_6FPDA_unit_5::C15 0.658 1.461 0.038 2.157
BPADA_6FPDA_unit_5::C16 0.694 1.471 0.037 2.201
BPADA_6FPDA_unit_5::H8 0.169 0.002 0.000 0.171
BPADA_6FPDA_unit_5::C17 0.697 1.495 0.033 2.226
BPADA_6FPDA_unit_5::H9 0.165 0.002 0.000 0.168
BPADA_6FPDA_unit_5::C18 0.696 1.503 0.032 2.231
BPADA_6FPDA_unit_5::C19 0.698 1.497 0.033 2.229
BPADA_6FPDA_unit_5::H10 0.167 0.002 0.000 0.170
BPADA_6FPDA_unit_5::C20 0.698 1.506 0.033 2.237
BPADA_6FPDA_unit_5::H11 0.164 0.002 0.000 0.167
BPADA_6FPDA_unit_5::C21 0.684 1.439 0.051 2.174
BPADA_6FPDA_unit_5::O4 1.246 2.901 0.020 4.167
BPADA_6FPDA_unit_5::C22 0.686 1.435 0.054 2.174
BPADA_6FPDA_unit_5::H12 0.164 0.002 0.000 0.167
BPADA_6FPDA_unit_5::C23 0.703 1.524 0.034 2.261
BPADA_6FPDA_unit_5::H13 0.170 0.003 0.000 0.172
BPADA_6FPDA_unit_5::C24 0.704 1.516 0.036 2.256
BPADA_6FPDA_unit_5::C25 0.689 1.480 0.030 2.199
BPADA_6FPDA_unit_5::H14 0.162 0.002 0.000 0.165
BPADA_6FPDA_unit_5::C26 0.690 1.490 0.036 2.216
BPADA_6FPDA_unit_5::C27 0.706 1.552 0.041 2.299
BPADA_6FPDA_unit_5::C28 0.682 1.516 0.027 2.226
BPADA_6FPDA_unit_5::C29 0.679 1.522 0.027 2.228
BPADA_6FPDA_unit_5::C30 0.691 1.401 0.085 2.177
BPADA_6FPDA_unit_5::C31 0.701 1.466 0.092 2.260
BPADA_6FPDA_unit_5::N2 0.963 2.219 0.030 3.212
BPADA_6FPDA_unit_5::H15 0.165 0.002 0.000 0.167
BPADA_6FPDA_unit_5::H16 0.171 0.002 0.000 0.173
BPADA_6FPDA_unit_5::H17 0.168 0.002 0.000 0.170
BPADA_6FPDA_unit_5::H18 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_5::H19 0.169 0.002 0.000 0.171
BPADA_6FPDA_unit_5::H20 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_5::O5 1.279 2.879 0.023 4.181
BPADA_6FPDA_unit_5::O6 1.277 2.871 0.023 4.171
BPADA_6FPDA_unit_5::C32 0.684 1.474 0.047 2.205
BPADA_6FPDA_unit_5::H21 0.168 0.002 0.000 0.170
BPADA_6FPDA_unit_5::C33 0.695 1.501 0.030 2.227
BPADA_6FPDA_unit_5::H22 0.163 0.002 0.000 0.166
BPADA_6FPDA_unit_5::C34 0.676 1.411 0.048 2.135
BPADA_6FPDA_unit_5::C35 0.694 1.494 0.032 2.220
BPADA_6FPDA_unit_5::H23 0.165 0.002 0.000 0.167
BPADA_6FPDA_unit_5::C36 0.697 1.491 0.033 2.221
BPADA_6FPDA_unit_5::H24 0.167 0.003 0.000 0.170
BPADA_6FPDA_unit_5::C37 0.687 1.480 0.036 2.203
BPADA_6FPDA_unit_5::C38 0.691 1.472 0.035 2.197
BPADA_6FPDA_unit_5::C39 0.686 1.493 0.037 2.216
BPADA_6FPDA_unit_5::H25 0.163 0.002 0.000 0.165
BPADA_6FPDA_unit_5::C40 0.699 1.485 0.033 2.217
BPADA_6FPDA_unit_5::H26 0.168 0.002 0.000 0.171
BPADA_6FPDA_unit_5::C41 0.695 1.510 0.033 2.237
BPADA_6FPDA_unit_5::C42 0.704 1.509 0.034 2.247
BPADA_6FPDA_unit_5::H27 0.166 0.003 0.000 0.169
BPADA_6FPDA_unit_5::C43 0.701 1.521 0.033 2.255
BPADA_6FPDA_unit_5::H28 0.167 0.003 0.000 0.170
BPADA_6FPDA_unit_5::C44 0.689 1.487 0.049 2.225
BPADA_6FPDA_unit_5::C45 0.825 1.027 0.068 1.920
BPADA_6FPDA_unit_5::C46 0.662 1.301 0.109 2.072
BPADA_6FPDA_unit_5::F1 1.485 3.726 0.011 5.223
BPADA_6FPDA_unit_5::F2 1.485 3.736 0.011 5.233
BPADA_6FPDA_unit_5::F3 1.485 3.741 0.012 5.239
BPADA_6FPDA_unit_5::F4 1.489 3.709 0.012 5.209
BPADA_6FPDA_unit_5::F5 1.489 3.713 0.012 5.214
BPADA_6FPDA_unit_5::F6 1.485 3.700 0.007 5.192
BPADA_6FPDA_unit_5::N3 0.966 2.241 0.032 3.239
BPADA_6FPDA_unit_6::C1 0.697 1.508 0.038 2.243
BPADA_6FPDA_unit_6::H1 0.166 0.003 0.000 0.169
BPADA_6FPDA_unit_6::C2 0.704 1.550 0.041 2.295
BPADA_6FPDA_unit_6::C3 0.706 1.513 0.035 2.253
BPADA_6FPDA_unit_6::C4 0.698 1.504 0.032 2.235
BPADA_6FPDA_unit_6::H2 0.165 0.002 0.000 0.168
BPADA_6FPDA_unit_6::C5 0.691 1.454 0.057 2.202
BPADA_6FPDA_unit_6::C6 0.708 1.506 0.033 2.247
BPADA_6FPDA_unit_6::H3 0.162 0.002 0.000 0.165
BPADA_6FPDA_unit_6::C7 0.704 1.458 0.093 2.254
BPADA_6FPDA_unit_6::C8 0.695 1.431 0.090 2.215
BPADA_6FPDA_unit_6::O1 1.281 2.878 0.024 4.183
BPADA_6FPDA_unit_6::O2 1.278 2.874 0.024 4.176
BPADA_6FPDA_unit_6::O3 1.250 2.918 0.022 4.191
BPADA_6FPDA_unit_6::C9 0.690 1.451 0.054 2.195
BPADA_6FPDA_unit_6::H4 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_6::C10 0.697 1.524 0.033 2.255
BPADA_6FPDA_unit_6::H5 0.166 0.002 0.000 0.169
BPADA_6FPDA_unit_6::C11 0.701 1.508 0.035 2.244
BPADA_6FPDA_unit_6::C12 0.693 1.507 0.032 2.232
BPADA_6FPDA_unit_6::H6 0.164 0.002 0.000 0.167
BPADA_6FPDA_unit_6::C13 0.694 1.492 0.033 2.219
BPADA_6FPDA_unit_6::H7 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_6::C14 0.693 1.491 0.037 2.222
BPADA_6FPDA_unit_6::C15 0.661 1.472 0.039 2.173
BPADA_6FPDA_unit_6::C16 0.693 1.470 0.036 2.199
BPADA_6FPDA_unit_6::H8 0.165 0.002 0.000 0.167
BPADA_6FPDA_unit_6::C17 0.696 1.493 0.033 2.222
BPADA_6FPDA_unit_6::H9 0.165 0.002 0.000 0.167
BPADA_6FPDA_unit_6::C18 0.698 1.508 0.033 2.239
BPADA_6FPDA_unit_6::C19 0.695 1.487 0.032 2.215
BPADA_6FPDA_unit_6::H10 0.165 0.002 0.000 0.167
BPADA_6FPDA_unit_6::C20 0.697 1.503 0.033 2.232
BPADA_6FPDA_unit_6::H11 0.164 0.002 0.000 0.166
BPADA_6FPDA_unit_6::C21 0.690 1.453 0.054 2.197
BPADA_6FPDA_unit_6::O4 1.248 2.918 0.022 4.188
BPADA_6FPDA_unit_6::C22 0.692 1.444 0.057 2.194
BPADA_6FPDA_unit_6::H12 0.163 0.002 0.000 0.166
BPADA_6FPDA_unit_6::C23 0.700 1.497 0.032 2.228
BPADA_6FPDA_unit_6::H13 0.165 0.002 0.000 0.167
BPADA_6FPDA_unit_6::C24 0.700 1.496 0.034 2.230
BPADA_6FPDA_unit_6::C25 0.699 1.505 0.033 2.237
BPADA_6FPDA_unit_6::H14 0.161 0.002 0.000 0.164
BPADA_6FPDA_unit_6::C26 0.704 1.531 0.040 2.274
BPADA_6FPDA_unit_6::C27 0.699 1.532 0.039 2.270
BPADA_6FPDA_unit_6::C28 0.676 1.502 0.026 2.204
BPADA_6FPDA_unit_6::C29 0.684 1.517 0.028 2.229
BPADA_6FPDA_unit_6::C30 0.702 1.443 0.091 2.236
BPADA_6FPDA_unit_6::C31 0.700 1.442 0.090 2.232
BPADA_6FPDA_unit_6::N2 0.970 2.237 0.032 3.238
BPADA_6FPDA_unit_6::H15 0.165 0.002 0.000 0.168
BPADA_6FPDA_unit_6::H16 0.165 0.002 0.000 0.167
BPADA_6FPDA_unit_6::H17 0.166 0.002 0.000 0.168
BPADA_6FPDA_unit_6::H18 0.168 0.002 0.000 0.170
BPADA_6FPDA_unit_6::H19 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_6::H20 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_6::O5 1.276 2.880 0.023 4.179
BPADA_6FPDA_unit_6::O6 1.281 2.874 0.025 4.179
BPADA_6FPDA_unit_6::C32 0.694 1.482 0.051 2.227
BPADA_6FPDA_unit_6::H21 0.168 0.003 0.000 0.170
BPADA_6FPDA_unit_6::C33 0.699 1.513 0.033 2.245
BPADA_6FPDA_unit_6::H22 0.166 0.002 0.000 0.169
BPADA_6FPDA_unit_6::C34 0.702 1.496 0.034 2.232
BPADA_6FPDA_unit_6::C35 0.700 1.517 0.033 2.250
BPADA_6FPDA_unit_6::H23 0.161 0.002 0.000 0.163
BPADA_6FPDA_unit_6::C36 0.714 1.487 0.035 2.235
BPADA_6FPDA_unit_6::H24 0.168 0.003 0.000 0.171
BPADA_6FPDA_unit_6::C37 0.689 1.494 0.038 2.221
BPADA_6FPDA_unit_6::C38 0.671 1.365 0.050 2.085
BPADA_6FPDA_unit_6::C39 0.689 1.475 0.035 2.200
BPADA_6FPDA_unit_6::H25 0.168 0.002 0.000 0.170
BPADA_6FPDA_unit_6::C40 0.705 1.503 0.034 2.241
BPADA_6FPDA_unit_6::H26 0.167 0.002 0.000 0.169
BPADA_6FPDA_unit_6::C41 0.702 1.507 0.034 2.243
BPADA_6FPDA_unit_6::C42 0.700 1.494 0.033 2.227
BPADA_6FPDA_unit_6::H27 0.169 0.003 0.000 0.171
BPADA_6FPDA_unit_6::C43 0.696 1.501 0.033 2.230
BPADA_6FPDA_unit_6::H28 0.165 0.002 0.000 0.168
BPADA_6FPDA_unit_6::C44 0.697 1.496 0.034 2.227
BPADA_6FPDA_unit_6::C45 0.664 1.317 0.106 2.086
BPADA_6FPDA_unit_6::C46 0.658 1.290 0.109 2.058
BPADA_6FPDA_unit_6::F1 1.483 3.749 0.012 5.244
BPADA_6FPDA_unit_6::F2 1.484 3.729 0.012 5.224
BPADA_6FPDA_unit_6::F3 1.484 3.737 0.012 5.232
BPADA_6FPDA_unit_6::F4 1.481 3.720 0.010 5.211
BPADA_6FPDA_unit_6::F5 1.484 3.723 0.008 5.215
BPADA_6FPDA_unit_6::F6 1.481 3.703 0.007 5.191
BPADA_6FPDA_unit_6::N3 0.965 2.243 0.032 3.239
H_head 0.157 0.004 0.000 0.161
H_tail 0.165 0.002 0.000 0.167
Analysis of the electronic structure:
The system is a semiconductor with an indirect gap of 0.729 eV.
The valence band (#901) maximum is located near (0.00 0.50 0.50), at -0.242 eV with respect to the Fermi level.
The conduction band (#902) minimum is located near (0.00 0.50 0.00), at 0.486 eV with respect to the Fermi level.
The center of the gap is located at 0.121896 eV with respect to the Fermi level.
The Fermi energy is used as the zero of the energy scale.
The optical spectra are calculated on a grid of 3000 energy points up to 70.4023 eV.
Wavelength (nm) n_x k_x a_x R_x T_x A_x E_x
100 1.53363 0.76120 0.09563 0.12348 0.00000 0.87652 0.87652
105 1.61368 0.68988 0.08251 0.11667 0.00000 0.88333 0.88333
110 1.65044 0.61575 0.07032 0.10835 0.00000 0.89165 0.89165
115 1.68029 0.54211 0.05920 0.10119 0.00000 0.89881 0.89881
120 1.69901 0.46362 0.04854 0.09381 0.00000 0.90619 0.90619
125 1.68569 0.39630 0.03982 0.08511 0.00000 0.91489 0.91489
130 1.66644 0.34502 0.03333 0.07791 0.00000 0.92209 0.92209
135 1.63800 0.29893 0.02781 0.07043 0.00000 0.92957 0.92957
140 1.60676 0.27235 0.02443 0.06439 0.00000 0.93561 0.93561
145 1.57900 0.24965 0.02162 0.05922 0.00000 0.94078 0.94078
150 1.54704 0.23244 0.01947 0.05401 0.00000 0.94599 0.94599
155 1.51463 0.22709 0.01841 0.04963 0.00000 0.95037 0.95037
160 1.48290 0.22847 0.01794 0.04591 0.00000 0.95409 0.95409
165 1.46353 0.24417 0.01859 0.04479 0.00000 0.95521 0.95521
170 1.45857 0.25273 0.01868 0.04488 0.00000 0.95512 0.95512
175 1.44462 0.23798 0.01708 0.04216 0.00000 0.95784 0.95784
180 1.41408 0.24312 0.01697 0.03917 0.00000 0.96083 0.96083
185 1.39471 0.25890 0.01758 0.03841 0.00000 0.96159 0.96159
190 1.38516 0.26675 0.01762 0.03811 0.00000 0.96189 0.96189
195 1.36794 0.26304 0.01694 0.03604 0.00000 0.96396 0.96396
200 1.32815 0.25569 0.01606 0.03155 0.00000 0.96845 0.96845
205 1.26509 0.28498 0.01745 0.02907 0.00000 0.97093 0.97093
210 1.22509 0.33743 0.02018 0.03248 0.00000 0.96752 0.96752
215 1.19421 0.39843 0.02326 0.03950 0.00000 0.96050 0.96050
220 1.16818 0.46983 0.02683 0.05060 0.00000 0.94940 0.94940
225 1.17092 0.57199 0.03194 0.07071 0.00000 0.92929 0.92929
230 1.21656 0.65627 0.03581 0.08937 0.00000 0.91063 0.91063
235 1.25936 0.72661 0.03884 0.10568 0.00000 0.89432 0.89432
240 1.32861 0.78842 0.04127 0.12071 0.00000 0.87929 0.87929
245 1.41035 0.83319 0.04269 0.13262 0.00000 0.86738 0.86738
250 1.48819 0.85312 0.04283 0.13964 0.00000 0.86036 0.86036
255 1.56526 0.87433 0.04306 0.14758 0.00000 0.85242 0.85242
260 1.66220 0.86557 0.04181 0.15156 0.00000 0.84844 0.84844
265 1.73835 0.82944 0.03927 0.15063 0.00000 0.84937 0.84937
270 1.80035 0.78939 0.03669 0.14928 0.00000 0.85072 0.85072
275 1.84214 0.73694 0.03367 0.14526 0.00000 0.85474 0.85474
280 1.86222 0.68300 0.03060 0.13973 0.00000 0.86027 0.86027
285 1.87044 0.64680 0.02847 0.13583 0.00000 0.86417 0.86417
290 1.87701 0.62232 0.02695 0.13347 0.00000 0.86653 0.86653
295 1.88578 0.60362 0.02571 0.13219 0.00000 0.86781 0.86781
300 1.90382 0.58621 0.02455 0.13224 0.00000 0.86776 0.86776
305 1.92522 0.55043 0.02266 0.13082 0.00000 0.86918 0.86918
310 1.92145 0.50941 0.02064 0.12605 0.00000 0.87395 0.87395
315 1.89991 0.48736 0.01944 0.12112 0.00000 0.87888 0.87888
320 1.88507 0.48619 0.01909 0.11913 0.00000 0.88087 0.88087
325 1.88293 0.48985 0.01892 0.11922 0.00000 0.88078 0.88078
330 1.88759 0.49396 0.01880 0.12023 0.00000 0.87977 0.87977
335 1.90343 0.49539 0.01854 0.12237 0.00000 0.87763 0.87763
340 1.91736 0.48767 0.01802 0.12337 0.00000 0.87663 0.87663
345 1.92556 0.47443 0.01727 0.12315 0.00000 0.87685 0.87685
350 1.92950 0.46900 0.01681 0.12315 0.00000 0.87685 0.87685
355 1.94107 0.46791 0.01655 0.12454 0.00000 0.87546 0.87546
360 1.95798 0.45761 0.01597 0.12581 0.00000 0.87419 0.87419
365 1.96642 0.43858 0.01510 0.12526 0.00000 0.87474 0.87474
370 1.96268 0.42488 0.01442 0.12361 0.00000 0.87639 0.87639
375 1.95808 0.42553 0.01424 0.12305 0.00000 0.87695 0.87695
380 1.96550 0.43611 0.01439 0.12493 0.00000 0.87507 0.87507
385 1.98481 0.44395 0.01447 0.12815 0.00000 0.87185 0.87185
390 2.01388 0.44276 0.01426 0.13190 0.00000 0.86810 0.86810
395 2.04560 0.42786 0.01361 0.13494 0.00000 0.86506 0.86506
400 2.07144 0.40047 0.01258 0.13637 0.00000 0.86363 0.86363
405 2.08655 0.36695 0.01138 0.13613 0.00001 0.86386 0.86386
410 2.09179 0.33400 0.01022 0.13480 0.00003 0.86517 0.86518
415 2.09095 0.30460 0.00920 0.13299 0.00009 0.86692 0.86693
420 2.08800 0.28349 0.00848 0.13146 0.00018 0.86836 0.86838
425 2.08246 0.25931 0.00765 0.12948 0.00041 0.87011 0.87016
430 2.07653 0.24135 0.00704 0.12781 0.00076 0.87143 0.87153
435 2.06921 0.22484 0.00649 0.12605 0.00133 0.87262 0.87279
440 2.06070 0.21020 0.00600 0.12423 0.00217 0.87360 0.87387
445 2.05158 0.19774 0.00558 0.12244 0.00330 0.87426 0.87467
450 2.04274 0.18757 0.00524 0.12078 0.00468 0.87454 0.87510
455 2.03509 0.17911 0.00494 0.11938 0.00628 0.87435 0.87509
460 2.02910 0.17125 0.00467 0.11824 0.00824 0.87352 0.87448
465 2.02449 0.16271 0.00439 0.11729 0.01097 0.87173 0.87301
470 2.02114 0.15527 0.00415 0.11658 0.01393 0.86950 0.87110
475 2.01552 0.14423 0.00381 0.11543 0.01961 0.86496 0.86718
480 2.00991 0.13583 0.00355 0.11438 0.02531 0.86030 0.86313
485 2.00069 0.12563 0.00325 0.11277 0.03447 0.85277 0.85652
490 1.99301 0.11926 0.00306 0.11149 0.04187 0.84665 0.85112
495 1.98515 0.11401 0.00289 0.11021 0.04927 0.84052 0.84568
500 1.97498 0.10851 0.00272 0.10859 0.05876 0.83265 0.83865
505 1.96774 0.10521 0.00261 0.10745 0.06552 0.82702 0.83360
510 1.96086 0.10237 0.00252 0.10638 0.07213 0.82149 0.82860
515 1.95425 0.09984 0.00243 0.10536 0.07869 0.81596 0.82359
520 1.94781 0.09762 0.00235 0.10436 0.08510 0.81054 0.81865
525 1.94140 0.09573 0.00229 0.10338 0.09123 0.80538 0.81395
530 1.93497 0.09428 0.00223 0.10241 0.09668 0.80092 0.80985
535 1.93071 0.09363 0.00220 0.10177 0.09972 0.79852 0.80764
540 1.92445 0.09323 0.00217 0.10084 0.10303 0.79613 0.80543
545 1.91851 0.09360 0.00215 0.09997 0.10456 0.79546 0.80481
550 1.91486 0.09424 0.00215 0.09945 0.10464 0.79591 0.80521
555 1.90996 0.09573 0.00216 0.09876 0.10352 0.79772 0.80687
560 1.90595 0.09772 0.00219 0.09821 0.10137 0.80042 0.80935
565 1.90386 0.09923 0.00220 0.09794 0.09960 0.80247 0.81124
570 1.90172 0.10152 0.00223 0.09767 0.09701 0.80532 0.81387
575 1.90095 0.10287 0.00224 0.09759 0.09572 0.80669 0.81513
580 1.90066 0.10394 0.00225 0.09757 0.09508 0.80735 0.81574
585 1.90094 0.10476 0.00224 0.09763 0.09574 0.80663 0.81508
590 1.90141 0.10465 0.00222 0.09770 0.09757 0.80473 0.81332
595 1.90189 0.10396 0.00219 0.09775 0.10065 0.80160 0.81043
600 1.90220 0.10275 0.00215 0.09777 0.10495 0.79728 0.80645
605 1.90201 0.10018 0.00207 0.09769 0.11343 0.78888 0.79869
610 1.90129 0.09822 0.00202 0.09754 0.12001 0.78245 0.79274
615 1.90009 0.09629 0.00196 0.09732 0.12681 0.77586 0.78662
620 1.89851 0.09457 0.00191 0.09706 0.13335 0.76959 0.78079
625 1.89664 0.09319 0.00187 0.09675 0.13922 0.76403 0.77559
630 1.89470 0.09221 0.00184 0.09645 0.14413 0.75942 0.77128
635 1.89283 0.09158 0.00181 0.09616 0.14813 0.75571 0.76781
640 1.89111 0.09120 0.00179 0.09590 0.15148 0.75262 0.76491
645 1.88963 0.09096 0.00177 0.09568 0.15444 0.74988 0.76234
650 1.88837 0.09077 0.00175 0.09549 0.15729 0.74722 0.75983
655 1.88724 0.09055 0.00173 0.09532 0.16028 0.74440 0.75718
660 1.88671 0.09042 0.00172 0.09524 0.16183 0.74293 0.75580
665 1.88565 0.09014 0.00170 0.09508 0.16508 0.73984 0.75290
670 1.88459 0.08993 0.00168 0.09492 0.16816 0.73692 0.75015
675 1.88355 0.08986 0.00167 0.09477 0.17081 0.73442 0.74780
680 1.88306 0.08989 0.00166 0.09470 0.17195 0.73336 0.74679
685 1.88226 0.09010 0.00165 0.09458 0.17375 0.73167 0.74519
690 1.88180 0.09048 0.00164 0.09452 0.17507 0.73041 0.74400
695 1.88178 0.09088 0.00164 0.09453 0.17634 0.72913 0.74281
700 1.88195 0.09102 0.00163 0.09456 0.17716 0.72829 0.74201
705 1.88262 0.09105 0.00162 0.09465 0.17961 0.72573 0.73962
710 1.88310 0.09089 0.00161 0.09472 0.18141 0.72387 0.73788
715 1.88423 0.09013 0.00158 0.09487 0.18648 0.71865 0.73297
720 1.88483 0.08950 0.00156 0.09495 0.18988 0.71518 0.72971
725 1.88588 0.08773 0.00152 0.09507 0.19858 0.70636 0.72140
730 1.88628 0.08659 0.00149 0.09510 0.20389 0.70101 0.71636
735 1.88667 0.08395 0.00143 0.09511 0.21624 0.68865 0.70466
740 1.88661 0.08249 0.00140 0.09508 0.22315 0.68178 0.69814
745 1.88591 0.07948 0.00134 0.09492 0.23789 0.66719 0.68426
750 1.88528 0.07799 0.00131 0.09480 0.24546 0.65973 0.67714
755 1.88349 0.07522 0.00125 0.09450 0.26025 0.64526 0.66327
760 1.88236 0.07401 0.00122 0.09431 0.26717 0.63852 0.65679
765 1.88112 0.07294 0.00120 0.09411 0.27356 0.63233 0.65083
770 1.87832 0.07125 0.00116 0.09367 0.28457 0.62176 0.64060
775 1.87689 0.07070 0.00114 0.09345 0.28880 0.61775 0.63670
780 1.87543 0.07034 0.00113 0.09323 0.29221 0.61456 0.63359
Wavelength (nm) n_y k_y a_y R_y T_y A_y E_y
100 1.55854 0.74124 0.09312 0.12140 0.00000 0.87860 0.87860
105 1.60984 0.68202 0.08157 0.11504 0.00000 0.88496 0.88496
110 1.64485 0.59258 0.06768 0.10440 0.00000 0.89560 0.89560
115 1.65894 0.53869 0.05883 0.09842 0.00000 0.90158 0.90158
120 1.67990 0.47283 0.04950 0.09261 0.00000 0.90739 0.90739
125 1.67064 0.40636 0.04083 0.08426 0.00000 0.91574 0.91574
130 1.65922 0.34134 0.03297 0.07667 0.00000 0.92333 0.92333
135 1.61701 0.29836 0.02776 0.06770 0.00000 0.93230 0.93230
140 1.57868 0.27463 0.02463 0.06101 0.00000 0.93899 0.93899
145 1.54480 0.26308 0.02278 0.05592 0.00000 0.94408 0.94408
150 1.52178 0.25812 0.02162 0.05274 0.00000 0.94726 0.94726
155 1.49027 0.25233 0.02045 0.04853 0.00000 0.95147 0.95147
160 1.46714 0.25921 0.02035 0.04638 0.00000 0.95362 0.95362
165 1.44548 0.27240 0.02074 0.04503 0.00000 0.95497 0.95497
170 1.44810 0.28294 0.02091 0.04624 0.00000 0.95376 0.95376
175 1.44252 0.25838 0.01855 0.04353 0.00000 0.95647 0.95647
180 1.40128 0.25224 0.01760 0.03853 0.00000 0.96147 0.96147
185 1.36394 0.26690 0.01812 0.03599 0.00000 0.96401 0.96401
190 1.34936 0.29421 0.01944 0.03721 0.00000 0.96279 0.96279
195 1.33500 0.29337 0.01889 0.03580 0.00000 0.96420 0.96420
200 1.29140 0.29069 0.01826 0.03176 0.00000 0.96824 0.96824
205 1.22969 0.32655 0.01999 0.03139 0.00000 0.96861 0.96861
210 1.18484 0.38451 0.02299 0.03698 0.00000 0.96302 0.96302
215 1.15127 0.46254 0.02700 0.04891 0.00000 0.95109 0.95109
220 1.14007 0.54742 0.03126 0.06543 0.00000 0.93457 0.93457
225 1.15154 0.64496 0.03601 0.08700 0.00000 0.91300 0.91300
230 1.19351 0.74789 0.04081 0.11112 0.00000 0.88888 0.88888
235 1.27079 0.83270 0.04451 0.13107 0.00000 0.86893 0.86893
240 1.36709 0.87357 0.04573 0.14104 0.00000 0.85896 0.85896
245 1.46217 0.89052 0.04563 0.14684 0.00000 0.85316 0.85316
250 1.53523 0.87368 0.04386 0.14599 0.00000 0.85401 0.85401
255 1.57077 0.86088 0.04240 0.14516 0.00000 0.85484 0.85484
260 1.60276 0.87711 0.04236 0.15014 0.00000 0.84986 0.84986
265 1.66007 0.90632 0.04291 0.15918 0.00000 0.84082 0.84082
270 1.74294 0.93298 0.04336 0.16945 0.00000 0.83055 0.83055
275 1.86241 0.92681 0.04234 0.17705 0.00000 0.82295 0.82295
280 1.98477 0.82607 0.03702 0.17226 0.00000 0.82774 0.82774
285 2.01373 0.70002 0.03081 0.15854 0.00000 0.84146 0.84146
290 1.99030 0.61749 0.02674 0.14609 0.00000 0.85391 0.85391
295 1.95877 0.56778 0.02418 0.13679 0.00000 0.86321 0.86321
300 1.92820 0.53475 0.02239 0.12951 0.00000 0.87049 0.87049
305 1.89480 0.51309 0.02112 0.12309 0.00000 0.87691 0.87691
310 1.86029 0.51129 0.02072 0.11862 0.00000 0.88138 0.88138
315 1.83740 0.53351 0.02128 0.11827 0.00000 0.88173 0.88173
320 1.84457 0.56100 0.02202 0.12229 0.00000 0.87771 0.87771
325 1.86668 0.56720 0.02191 0.12563 0.00000 0.87437 0.87437
330 1.87741 0.56088 0.02135 0.12618 0.00000 0.87382 0.87382
335 1.87832 0.55894 0.02092 0.12607 0.00000 0.87393 0.87393
340 1.87904 0.56679 0.02095 0.12706 0.00000 0.87294 0.87294
345 1.88775 0.58369 0.02125 0.13005 0.00000 0.86995 0.86995
350 1.90951 0.60502 0.02169 0.13512 0.00000 0.86488 0.86488
355 1.94426 0.62132 0.02198 0.14111 0.00000 0.85889 0.85889
360 1.99361 0.62149 0.02169 0.14693 0.00000 0.85307 0.85307
365 2.03999 0.59712 0.02055 0.14983 0.00000 0.85017 0.85017
370 2.06730 0.56186 0.01907 0.14961 0.00000 0.85039 0.85039
375 2.08194 0.53416 0.01788 0.14881 0.00000 0.85119 0.85119
380 2.10045 0.51299 0.01693 0.14927 0.00000 0.85073 0.85073
385 2.12057 0.49001 0.01597 0.14991 0.00000 0.85009 0.85009
390 2.13759 0.45841 0.01476 0.14961 0.00000 0.85039 0.85039
395 2.14608 0.42219 0.01343 0.14805 0.00000 0.85195 0.85195
400 2.14540 0.38643 0.01214 0.14550 0.00000 0.85449 0.85449
405 2.13718 0.35500 0.01101 0.14238 0.00001 0.85761 0.85761
410 2.12513 0.33053 0.01012 0.13925 0.00003 0.86072 0.86072
415 2.11378 0.31238 0.00944 0.13663 0.00007 0.86330 0.86331
420 2.10693 0.29995 0.00897 0.13500 0.00011 0.86489 0.86491
425 2.10014 0.28391 0.00838 0.13320 0.00020 0.86660 0.86663
430 2.09405 0.26999 0.00788 0.13164 0.00033 0.86803 0.86807
435 2.08600 0.25623 0.00740 0.12984 0.00053 0.86962 0.86969
440 2.07604 0.24421 0.00697 0.12787 0.00082 0.87132 0.87142
445 2.06545 0.23492 0.00663 0.12594 0.00115 0.87291 0.87306
450 2.05598 0.22793 0.00636 0.12427 0.00151 0.87422 0.87440
455 2.04807 0.22153 0.00611 0.12286 0.00194 0.87520 0.87543
460 2.04045 0.21461 0.00586 0.12148 0.00252 0.87600 0.87631
465 2.03175 0.20798 0.00561 0.11996 0.00323 0.87682 0.87720
470 2.02454 0.20417 0.00546 0.11876 0.00376 0.87748 0.87792
475 2.01518 0.20140 0.00532 0.11730 0.00432 0.87838 0.87888
480 2.00936 0.20079 0.00526 0.11643 0.00461 0.87896 0.87949
485 2.00398 0.20064 0.00519 0.11565 0.00494 0.87941 0.87998
490 2.00162 0.20000 0.00512 0.11528 0.00527 0.87945 0.88006
495 2.00006 0.19822 0.00503 0.11498 0.00578 0.87923 0.87989
500 1.99771 0.19385 0.00486 0.11448 0.00688 0.87865 0.87943
505 1.99476 0.18965 0.00471 0.11389 0.00800 0.87811 0.87902
510 1.99043 0.18558 0.00456 0.11311 0.00925 0.87764 0.87867
515 1.98497 0.18251 0.00444 0.11220 0.01043 0.87736 0.87852
520 1.97903 0.18097 0.00436 0.11129 0.01132 0.87740 0.87864
525 1.97336 0.18103 0.00432 0.11046 0.01181 0.87772 0.87901
530 1.96859 0.18250 0.00431 0.10982 0.01192 0.87826 0.87955
535 1.96618 0.18410 0.00432 0.10953 0.01182 0.87865 0.87993
540 1.96407 0.18700 0.00435 0.10933 0.01155 0.87912 0.88037
545 1.96403 0.18983 0.00437 0.10944 0.01131 0.87925 0.88048
550 1.96516 0.19118 0.00437 0.10965 0.01130 0.87905 0.88027
555 1.96810 0.19161 0.00433 0.11009 0.01171 0.87820 0.87947
560 1.97153 0.18955 0.00424 0.11051 0.01282 0.87666 0.87806
565 1.97340 0.18679 0.00415 0.11068 0.01405 0.87527 0.87681
570 1.97462 0.18123 0.00398 0.11065 0.01660 0.87275 0.87456
575 1.97414 0.17710 0.00386 0.11043 0.01870 0.87087 0.87289
580 1.97268 0.17309 0.00375 0.11008 0.02098 0.86894 0.87120
585 1.96903 0.16785 0.00359 0.10937 0.02447 0.86616 0.86877
590 1.96593 0.16502 0.00351 0.10882 0.02671 0.86446 0.86729
595 1.96252 0.16275 0.00343 0.10825 0.02878 0.86297 0.86599
600 1.95888 0.16101 0.00337 0.10766 0.03065 0.86169 0.86488
605 1.95302 0.15929 0.00330 0.10675 0.03304 0.86021 0.86362
610 1.94885 0.15882 0.00326 0.10613 0.03423 0.85964 0.86315
615 1.94452 0.15902 0.00324 0.10550 0.03499 0.85951 0.86307
620 1.94015 0.15996 0.00324 0.10490 0.03523 0.85987 0.86344
625 1.93582 0.16172 0.00324 0.10433 0.03491 0.86077 0.86428
630 1.93175 0.16429 0.00327 0.10382 0.03405 0.86213 0.86555
635 1.92806 0.16766 0.00331 0.10340 0.03271 0.86389 0.86716
640 1.92483 0.17180 0.00337 0.10308 0.03098 0.86594 0.86903
645 1.92216 0.17664 0.00343 0.10287 0.02899 0.86814 0.87104
650 1.92012 0.18215 0.00351 0.10278 0.02681 0.87041 0.87309
655 1.91883 0.18848 0.00360 0.10284 0.02446 0.87271 0.87516
660 1.91852 0.19189 0.00365 0.10293 0.02326 0.87382 0.87615
665 1.91873 0.19940 0.00376 0.10327 0.02080 0.87593 0.87804
670 1.92029 0.20765 0.00389 0.10384 0.01839 0.87777 0.87964
675 1.92350 0.21645 0.00402 0.10469 0.01612 0.87919 0.88085
680 1.92589 0.22106 0.00408 0.10525 0.01505 0.87970 0.88126
685 1.93232 0.23014 0.00422 0.10659 0.01318 0.88023 0.88161
690 1.94130 0.23884 0.00434 0.10830 0.01165 0.88005 0.88130
695 1.95285 0.24639 0.00444 0.11032 0.01054 0.87914 0.88029
700 1.95957 0.24951 0.00447 0.11144 0.01015 0.87841 0.87953
705 1.97474 0.25389 0.00451 0.11382 0.00974 0.87643 0.87753
710 1.98303 0.25496 0.00451 0.11506 0.00974 0.87520 0.87631
715 2.00055 0.25445 0.00446 0.11754 0.01020 0.87226 0.87344
720 2.00953 0.25276 0.00441 0.11874 0.01071 0.87055 0.87181
725 2.02719 0.24639 0.00426 0.12096 0.01241 0.86662 0.86811
730 2.03559 0.24175 0.00416 0.12195 0.01370 0.86435 0.86600
735 2.05082 0.22992 0.00392 0.12361 0.01738 0.85900 0.86111
740 2.05743 0.22289 0.00378 0.12427 0.01993 0.85580 0.85823
745 2.06826 0.20721 0.00348 0.12521 0.02685 0.84794 0.85121
750 2.07239 0.19883 0.00333 0.12549 0.03139 0.84312 0.84693
755 2.07807 0.18164 0.00301 0.12571 0.04308 0.83121 0.83639
760 2.07966 0.17308 0.00286 0.12567 0.05035 0.82399 0.82999
765 2.08049 0.16472 0.00270 0.12553 0.05852 0.81595 0.82287
770 2.08017 0.14852 0.00241 0.12501 0.07814 0.79685 0.80585
775 2.07911 0.14109 0.00228 0.12466 0.08928 0.78605 0.79618
780 2.07752 0.13400 0.00216 0.12425 0.10160 0.77415 0.78545
Wavelength (nm) n_z k_z a_z R_z T_z A_z E_z
100 1.52726 0.71786 0.09018 0.11493 0.00000 0.88507 0.88507
105 1.57699 0.67364 0.08057 0.11089 0.00000 0.88911 0.88911
110 1.62091 0.61598 0.07035 0.10553 0.00000 0.89447 0.89447
115 1.66325 0.55632 0.06076 0.10124 0.00000 0.89876 0.89876
120 1.68809 0.48306 0.05057 0.09476 0.00000 0.90524 0.90524
125 1.68791 0.41048 0.04125 0.08680 0.00000 0.91320 0.91320
130 1.66629 0.34718 0.03354 0.07808 0.00000 0.92192 0.92192
135 1.63894 0.30810 0.02866 0.07128 0.00000 0.92872 0.92872
140 1.61002 0.27105 0.02431 0.06471 0.00000 0.93529 0.93529
145 1.57100 0.25070 0.02171 0.05828 0.00000 0.94172 0.94172
150 1.54121 0.24134 0.02021 0.05389 0.00000 0.94611 0.94611
155 1.51003 0.24198 0.01961 0.05012 0.00000 0.94988 0.94988
160 1.49554 0.24255 0.01904 0.04842 0.00000 0.95158 0.95158
165 1.47425 0.24965 0.01901 0.04645 0.00000 0.95355 0.95355
170 1.47113 0.24791 0.01832 0.04595 0.00000 0.95405 0.95405
175 1.44731 0.23477 0.01685 0.04222 0.00000 0.95778 0.95778
180 1.40933 0.24664 0.01721 0.03893 0.00000 0.96107 0.96107
185 1.40516 0.27653 0.01877 0.04105 0.00000 0.95895 0.95895
190 1.40891 0.26625 0.01759 0.04054 0.00000 0.95946 0.95946
195 1.37430 0.24792 0.01597 0.03537 0.00000 0.96463 0.96463
200 1.32234 0.25939 0.01629 0.03135 0.00000 0.96865 0.96865
205 1.26984 0.30138 0.01845 0.03121 0.00000 0.96879 0.96879
210 1.24624 0.36128 0.02160 0.03693 0.00000 0.96307 0.96307
215 1.23604 0.41494 0.02422 0.04406 0.00000 0.95594 0.95594
220 1.22711 0.46357 0.02647 0.05149 0.00000 0.94851 0.94851
225 1.21863 0.53817 0.03005 0.06474 0.00000 0.93526 0.93526
230 1.24899 0.61822 0.03373 0.08165 0.00000 0.91835 0.91835
235 1.28052 0.68640 0.03669 0.09694 0.00000 0.90306 0.90306
240 1.35336 0.76739 0.04017 0.11649 0.00000 0.88351 0.88351
245 1.46565 0.79101 0.04053 0.12565 0.00000 0.87435 0.87435
250 1.53893 0.78142 0.03923 0.12769 0.00000 0.87231 0.87231
255 1.60523 0.76235 0.03755 0.12859 0.00000 0.87141 0.87141
260 1.64380 0.73108 0.03531 0.12612 0.00000 0.87388 0.87388
265 1.67470 0.72368 0.03427 0.12750 0.00000 0.87250 0.87250
270 1.72444 0.71593 0.03327 0.13073 0.00000 0.86927 0.86927
275 1.77447 0.68553 0.03132 0.13097 0.00000 0.86903 0.86903
280 1.80776 0.62981 0.02822 0.12670 0.00000 0.87330 0.87330
285 1.80948 0.58036 0.02555 0.12054 0.00000 0.87946 0.87946
290 1.79655 0.55172 0.02389 0.11555 0.00000 0.88445 0.88445
295 1.78264 0.53769 0.02290 0.11225 0.00000 0.88775 0.88775
300 1.77192 0.53403 0.02236 0.11056 0.00000 0.88944 0.88944
305 1.76448 0.53710 0.02211 0.11006 0.00000 0.88994 0.88994
310 1.76143 0.54941 0.02227 0.11121 0.00000 0.88879 0.88879
315 1.77210 0.56933 0.02271 0.11491 0.00000 0.88509 0.88509
320 1.79972 0.58351 0.02291 0.11982 0.00000 0.88018 0.88018
325 1.83387 0.58346 0.02254 0.12373 0.00000 0.87627 0.87627
330 1.86420 0.57526 0.02190 0.12628 0.00000 0.87372 0.87372
335 1.89924 0.55148 0.02064 0.12776 0.00000 0.87224 0.87224
340 1.91582 0.52189 0.01929 0.12663 0.00000 0.87337 0.87337
345 1.91591 0.48593 0.01769 0.12302 0.00000 0.87698 0.87698
350 1.89984 0.46385 0.01663 0.11884 0.00000 0.88116 0.88116
355 1.88509 0.46019 0.01628 0.11659 0.00000 0.88341 0.88341
360 1.87578 0.46558 0.01625 0.11591 0.00000 0.88409 0.88409
365 1.87183 0.47708 0.01642 0.11654 0.00000 0.88346 0.88346
370 1.87557 0.49622 0.01684 0.11895 0.00000 0.88105 0.88105
375 1.89525 0.51957 0.01739 0.12383 0.00000 0.87617 0.87617
380 1.93292 0.53409 0.01762 0.13003 0.00000 0.86997 0.86997
385 1.97068 0.53281 0.01737 0.13461 0.00000 0.86539 0.86539
390 2.00815 0.52022 0.01675 0.13810 0.00000 0.86190 0.86190
395 2.04293 0.49808 0.01584 0.14050 0.00000 0.85950 0.85950
400 2.07264 0.46631 0.01465 0.14164 0.00000 0.85836 0.85836
405 2.09247 0.42644 0.01322 0.14113 0.00000 0.85887 0.85887
410 2.09871 0.38475 0.01178 0.13899 0.00001 0.86100 0.86100
415 2.09351 0.34898 0.01055 0.13595 0.00002 0.86403 0.86403
420 2.08586 0.32730 0.00979 0.13357 0.00005 0.86638 0.86639
425 2.07793 0.30689 0.00905 0.13128 0.00010 0.86861 0.86863
430 2.07414 0.29203 0.00852 0.12994 0.00017 0.86989 0.86991
435 2.07093 0.27629 0.00798 0.12867 0.00030 0.87103 0.87107
440 2.06632 0.26017 0.00743 0.12722 0.00052 0.87227 0.87233
445 2.06021 0.24515 0.00692 0.12564 0.00086 0.87350 0.87361
450 2.05396 0.23167 0.00647 0.12414 0.00136 0.87450 0.87466
455 2.04828 0.21850 0.00603 0.12277 0.00211 0.87512 0.87538
460 2.04205 0.20438 0.00558 0.12131 0.00333 0.87537 0.87577
465 2.03365 0.18982 0.00512 0.11954 0.00527 0.87519 0.87581
470 2.02547 0.17967 0.00480 0.11799 0.00724 0.87476 0.87561
475 2.01277 0.16860 0.00445 0.11577 0.01030 0.87393 0.87511
480 2.00287 0.16244 0.00425 0.11413 0.01262 0.87325 0.87468
485 1.99051 0.15650 0.00405 0.11214 0.01553 0.87234 0.87405
490 1.98202 0.15294 0.00392 0.11079 0.01768 0.87153 0.87346
495 1.97385 0.14961 0.00380 0.10949 0.01998 0.87053 0.87267
500 1.96260 0.14567 0.00365 0.10773 0.02318 0.86909 0.87153
505 1.95352 0.14364 0.00357 0.10634 0.02527 0.86839 0.87101
510 1.94400 0.14300 0.00352 0.10493 0.02660 0.86847 0.87118
515 1.93444 0.14412 0.00351 0.10357 0.02683 0.86961 0.87231
520 1.92534 0.14726 0.00355 0.10233 0.02577 0.87189 0.87446
525 1.91732 0.15248 0.00364 0.10133 0.02359 0.87508 0.87741
530 1.91102 0.15981 0.00378 0.10065 0.02059 0.87876 0.88079
535 1.90823 0.16575 0.00389 0.10045 0.01837 0.88118 0.88299
540 1.90696 0.17570 0.00408 0.10063 0.01516 0.88421 0.88571
545 1.90985 0.18575 0.00427 0.10143 0.01254 0.88603 0.88729
550 1.91421 0.19154 0.00438 0.10229 0.01130 0.88641 0.88755
555 1.92372 0.19751 0.00446 0.10391 0.01031 0.88578 0.88684
560 1.93514 0.19895 0.00445 0.10562 0.01045 0.88394 0.88503
565 1.94267 0.19730 0.00438 0.10664 0.01117 0.88219 0.88337
570 1.95237 0.19180 0.00421 0.10782 0.01320 0.87898 0.88038
575 1.95740 0.18686 0.00408 0.10836 0.01515 0.87649 0.87811
580 1.96128 0.18146 0.00393 0.10872 0.01753 0.87375 0.87562
585 1.96552 0.17311 0.00371 0.10904 0.02187 0.86909 0.87142
590 1.96765 0.16746 0.00356 0.10916 0.02535 0.86549 0.86819
595 1.96931 0.16166 0.00341 0.10921 0.02942 0.86137 0.86449
600 1.97049 0.15562 0.00326 0.10918 0.03425 0.85656 0.86017
605 1.97102 0.14604 0.00302 0.10897 0.04335 0.84767 0.85219
610 1.97031 0.13949 0.00287 0.10868 0.05078 0.84054 0.84577
615 1.96867 0.13313 0.00271 0.10826 0.05913 0.83261 0.83863
620 1.96616 0.12723 0.00257 0.10774 0.06808 0.82418 0.83101
625 1.96294 0.12193 0.00245 0.10713 0.07732 0.81555 0.82318
630 1.95924 0.11744 0.00234 0.10648 0.08626 0.80726 0.81564
635 1.95529 0.11379 0.00225 0.10581 0.09451 0.79967 0.80872
640 1.95122 0.11094 0.00217 0.10515 0.10185 0.79300 0.80261
645 1.94728 0.10885 0.00212 0.10452 0.10802 0.78745 0.79751
650 1.94359 0.10746 0.00207 0.10395 0.11296 0.78309 0.79348
655 1.94019 0.10664 0.00204 0.10343 0.11678 0.77979 0.79044
660 1.93867 0.10644 0.00203 0.10321 0.11825 0.77854 0.78928
665 1.93598 0.10637 0.00201 0.10281 0.12048 0.77671 0.78759
670 1.93385 0.10670 0.00200 0.10250 0.12182 0.77567 0.78662
675 1.93236 0.10728 0.00199 0.10230 0.12259 0.77511 0.78609
680 1.93187 0.10762 0.00199 0.10223 0.12288 0.77488 0.78588
685 1.93146 0.10829 0.00198 0.10219 0.12348 0.77433 0.78537
690 1.93178 0.10882 0.00198 0.10225 0.12441 0.77334 0.78446
695 1.93278 0.10901 0.00196 0.10240 0.12613 0.77148 0.78274
700 1.93350 0.10891 0.00195 0.10250 0.12742 0.77007 0.78145
705 1.93533 0.10824 0.00192 0.10276 0.13117 0.76607 0.77776
710 1.93640 0.10762 0.00190 0.10290 0.13372 0.76338 0.77527
715 1.93871 0.10576 0.00185 0.10320 0.14049 0.75631 0.76874
720 1.93988 0.10449 0.00182 0.10334 0.14482 0.75184 0.76460
725 1.94208 0.10128 0.00175 0.10360 0.15562 0.74079 0.75436
730 1.94303 0.09935 0.00171 0.10370 0.16214 0.73416 0.74820
735 1.94446 0.09496 0.00162 0.10382 0.17752 0.71866 0.73375
740 1.94490 0.09254 0.00157 0.10384 0.18634 0.70982 0.72549
745 1.94512 0.08744 0.00147 0.10377 0.20604 0.69019 0.70706
750 1.94490 0.08484 0.00142 0.10370 0.21672 0.67958 0.69706
755 1.94383 0.07973 0.00132 0.10345 0.23911 0.65744 0.67609
760 1.94300 0.07729 0.00128 0.10329 0.25056 0.64615 0.66535
765 1.94201 0.07497 0.00123 0.10311 0.26193 0.63497 0.65468
770 1.93961 0.07063 0.00115 0.10269 0.28459 0.61272 0.63335
775 1.93828 0.06872 0.00111 0.10246 0.29525 0.60229 0.62330
780 1.93687 0.06695 0.00108 0.10223 0.30559 0.59218 0.61352
Job completed on Sat 26 July 2025 at 05:44:55 CST after 33200 s (9:13:20)
Entire job completed on Sat 26 July 2025 at 05:44:55 CST after 33200 s (9:13:20)
and running 2 tasks.