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@pierre-24
Last active December 27, 2019 11:27
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Inputs for xtb4stda
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74.37938 86.24682 74.37938 H
75.58880 85.03740 85.03740 C
76.79822 86.24682 86.24682 H
74.37938 83.82798 86.24682 H
76.79822 83.82798 83.82798 H
74.37938 86.24682 83.82798 H
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76.79822 86.24682 95.69542 H
74.37938 83.82798 95.69542 H
76.79822 83.82798 93.27658 H
74.37938 86.24682 93.27658 H
75.58880 94.48600 0.00000 C
76.79822 95.69542 1.20942 H
74.37938 93.27658 1.20942 H
76.79822 93.27658 -1.20942 H
74.37938 95.69542 -1.20942 H
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76.79822 95.69542 10.65802 H
74.37938 93.27658 10.65802 H
76.79822 93.27658 8.23918 H
74.37938 95.69542 8.23918 H
75.58880 94.48600 18.89720 C
76.79822 95.69542 20.10662 H
74.37938 93.27658 20.10662 H
76.79822 93.27658 17.68778 H
74.37938 95.69542 17.68778 H
75.58880 94.48600 28.34580 C
76.79822 95.69542 29.55522 H
74.37938 93.27658 29.55522 H
76.79822 93.27658 27.13638 H
74.37938 95.69542 27.13638 H
75.58880 94.48600 37.79440 C
76.79822 95.69542 39.00382 H
74.37938 93.27658 39.00382 H
76.79822 93.27658 36.58498 H
74.37938 95.69542 36.58498 H
75.58880 94.48600 47.24300 C
76.79822 95.69542 48.45242 H
74.37938 93.27658 48.45242 H
76.79822 93.27658 46.03358 H
74.37938 95.69542 46.03358 H
75.58880 94.48600 56.69160 C
76.79822 95.69542 57.90102 H
74.37938 93.27658 57.90102 H
76.79822 93.27658 55.48218 H
74.37938 95.69542 55.48218 H
75.58880 94.48600 66.14020 C
76.79822 95.69542 67.34962 H
74.37938 93.27658 67.34962 H
76.79822 93.27658 64.93078 H
74.37938 95.69542 64.93078 H
75.58880 94.48600 75.58880 C
76.79822 95.69542 76.79822 H
74.37938 93.27658 76.79822 H
76.79822 93.27658 74.37938 H
74.37938 95.69542 74.37938 H
75.58880 94.48600 85.03740 C
76.79822 95.69542 86.24682 H
74.37938 93.27658 86.24682 H
76.79822 93.27658 83.82798 H
74.37938 95.69542 83.82798 H
75.58880 94.48600 94.48600 C
76.79822 95.69542 95.69542 H
74.37938 93.27658 95.69542 H
76.79822 93.27658 93.27658 H
74.37938 95.69542 93.27658 H
85.03740 0.00000 0.00000 C
86.24682 1.20942 1.20942 H
83.82798 -1.20942 1.20942 H
86.24682 -1.20942 -1.20942 H
83.82798 1.20942 -1.20942 H
85.03740 0.00000 9.44860 C
86.24682 1.20942 10.65802 H
83.82798 -1.20942 10.65802 H
86.24682 -1.20942 8.23918 H
83.82798 1.20942 8.23918 H
85.03740 0.00000 18.89720 C
86.24682 1.20942 20.10662 H
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86.24682 -1.20942 17.68778 H
83.82798 1.20942 17.68778 H
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86.24682 -1.20942 27.13638 H
83.82798 1.20942 27.13638 H
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86.24682 -1.20942 55.48218 H
83.82798 1.20942 55.48218 H
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83.82798 1.20942 64.93078 H
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86.24682 -1.20942 74.37938 H
83.82798 1.20942 74.37938 H
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86.24682 -1.20942 83.82798 H
83.82798 1.20942 83.82798 H
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86.24682 -1.20942 93.27658 H
83.82798 1.20942 93.27658 H
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86.24682 10.65802 20.10662 H
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83.82798 20.10662 46.03358 H
85.03740 18.89720 56.69160 C
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83.82798 20.10662 55.48218 H
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86.24682 17.68778 64.93078 H
83.82798 20.10662 64.93078 H
85.03740 18.89720 75.58880 C
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86.24682 17.68778 74.37938 H
83.82798 20.10662 74.37938 H
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83.82798 20.10662 83.82798 H
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86.24682 27.13638 27.13638 H
83.82798 29.55522 27.13638 H
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83.82798 27.13638 39.00382 H
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86.24682 27.13638 46.03358 H
83.82798 29.55522 46.03358 H
85.03740 28.34580 56.69160 C
86.24682 29.55522 57.90102 H
83.82798 27.13638 57.90102 H
86.24682 27.13638 55.48218 H
83.82798 29.55522 55.48218 H
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86.24682 27.13638 64.93078 H
83.82798 29.55522 64.93078 H
85.03740 28.34580 75.58880 C
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83.82798 29.55522 74.37938 H
85.03740 28.34580 85.03740 C
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86.24682 27.13638 83.82798 H
83.82798 29.55522 83.82798 H
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83.82798 27.13638 95.69542 H
86.24682 27.13638 93.27658 H
83.82798 29.55522 93.27658 H
85.03740 37.79440 0.00000 C
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85.03740 37.79440 18.89720 C
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86.24682 36.58498 17.68778 H
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86.24682 36.58498 36.58498 H
83.82798 39.00382 36.58498 H
85.03740 37.79440 47.24300 C
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86.24682 36.58498 46.03358 H
83.82798 39.00382 46.03358 H
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83.82798 36.58498 57.90102 H
86.24682 36.58498 55.48218 H
83.82798 39.00382 55.48218 H
85.03740 37.79440 66.14020 C
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86.24682 36.58498 64.93078 H
83.82798 39.00382 64.93078 H
85.03740 37.79440 75.58880 C
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83.82798 36.58498 76.79822 H
86.24682 36.58498 74.37938 H
83.82798 39.00382 74.37938 H
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83.82798 36.58498 86.24682 H
86.24682 36.58498 83.82798 H
83.82798 39.00382 83.82798 H
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85.03740 47.24300 28.34580 C
86.24682 48.45242 29.55522 H
83.82798 46.03358 29.55522 H
86.24682 46.03358 27.13638 H
83.82798 48.45242 27.13638 H
85.03740 47.24300 37.79440 C
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86.24682 46.03358 36.58498 H
83.82798 48.45242 36.58498 H
85.03740 47.24300 47.24300 C
86.24682 48.45242 48.45242 H
83.82798 46.03358 48.45242 H
86.24682 46.03358 46.03358 H
83.82798 48.45242 46.03358 H
85.03740 47.24300 56.69160 C
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83.82798 46.03358 57.90102 H
86.24682 46.03358 55.48218 H
83.82798 48.45242 55.48218 H
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83.82798 48.45242 64.93078 H
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83.82798 46.03358 76.79822 H
86.24682 46.03358 74.37938 H
83.82798 48.45242 74.37938 H
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83.82798 46.03358 86.24682 H
86.24682 46.03358 83.82798 H
83.82798 48.45242 83.82798 H
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86.24682 48.45242 95.69542 H
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83.82798 48.45242 93.27658 H
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86.24682 57.90102 10.65802 H
83.82798 55.48218 10.65802 H
86.24682 55.48218 8.23918 H
83.82798 57.90102 8.23918 H
85.03740 56.69160 18.89720 C
86.24682 57.90102 20.10662 H
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83.82798 57.90102 17.68778 H
85.03740 56.69160 28.34580 C
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83.82798 57.90102 27.13638 H
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86.24682 55.48218 46.03358 H
83.82798 57.90102 46.03358 H
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86.24682 57.90102 57.90102 H
83.82798 55.48218 57.90102 H
86.24682 55.48218 55.48218 H
83.82798 57.90102 55.48218 H
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83.82798 55.48218 67.34962 H
86.24682 55.48218 64.93078 H
83.82798 57.90102 64.93078 H
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83.82798 55.48218 76.79822 H
86.24682 55.48218 74.37938 H
83.82798 57.90102 74.37938 H
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86.24682 55.48218 83.82798 H
83.82798 57.90102 83.82798 H
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86.24682 55.48218 93.27658 H
83.82798 57.90102 93.27658 H
85.03740 66.14020 0.00000 C
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83.82798 67.34962 8.23918 H
85.03740 66.14020 18.89720 C
86.24682 67.34962 20.10662 H
83.82798 64.93078 20.10662 H
86.24682 64.93078 17.68778 H
83.82798 67.34962 17.68778 H
85.03740 66.14020 28.34580 C
86.24682 67.34962 29.55522 H
83.82798 64.93078 29.55522 H
86.24682 64.93078 27.13638 H
83.82798 67.34962 27.13638 H
$end
This file has been truncated, but you can view the full file.
______________________________________
| |
| =================== |
| xTB for sTDA |
| =================== |
| S. Grimme |
| Universitaet Bonn, MCTC |
| 2015-19, Version 1.0 |
| Wed Apr 3 09:14:55 CEST 2019 |
|______________________________________|
This code comes without any warranty
for non-commercial, academia use only.
Preliminary test version.
Cite this work as:
S. Grimme & C. Bannwarth, JCP 145 (2016) 054103
if GBSA is used additionally:
P. Shushkov, F. März, C. Bannwarth, S. Grimme, unpublished.
with help from
P. Shushkov, G. Brandenburg, S. Dohm, J. Pisarek,
F. März, M. Checinski, S. Ehrlich, S. Spicher,
P. Pracht, E. Caldeweyher, S. Ehlert, and C. Bannwarth.
usage :
xtb4stda <coord_file> [options]
where <coord_file> is a valid file of TM)
(*coord, Bohr) or xmol (*xyz, Angstroem)
format.
options:
-chrg <int> : molecular charge
-uhf <int> : # of unpaired electrons(=2*S)
-nox : skip second, extended part in sTDA-xTB
-pop : do population analysis
: (default for -nox)
-mowr <real> : cut MO write above (def.3 Eh)
-molden : write formatted molden file
-parx <file> : read parameters for sTDA-xTB
calc (def:~/.param_stda2.xtb)
-parv <file> : read parameters for vTB part in
sTDA-xTB (def: ~/.param_stda1.xtb)
-xtemp <real> : el. temp for xTB (def. 0 K)
-etemp <real> : el. temp for GFN (def. 300 K)
-fod : calculate the FOD and write
molden.input file with
appropriate occupations
for plotting. Def. T=12500 K
-acc <real> : xTB accuracy (def. 1.0)
-gbsa [string1] [string2]
use GBSA implicit solvent
for solvent [string1] and
solvation state [string2]=
reference, bar1M (default=1M)
additional GFN/opt/MD/siman options read from
$XTB4STDAHOME/.xtb4stdarc or $set in input
spin and charge state information can be on:
<.CHRG> (charge) and <.UHF> (=nalpha-nbeta)
-uhf and -chrg override the file info.
useful machine settings:
setenv MKL_NUM_THREADS <NCORE_ON_YOUR_MACHINE>
setenv OMP_STACKSIZE 500m
limit stacksize unlimited
total energies in Eh, gaps/HL energies in eV
please read REVISION and HOWTO files carefully
=============================
# OMP threads = 4
=============================
xtb4stdahome directory:/home/pbeaujea/bin/.xtb-all//share/xtb4stda/
name of molecule :
comment line :
number of atoms : 5850
number of electrons : 9360
charge : 0
spin : 0.0
first test random number : 0.5172
-----------------------------------------
charge density (VTB) calculation
-----------------------------------------
method parameters
k(s) : 1.8000
k(p) : 2.8350
k(d) : 2.0860
k(f) : 2.0000
Tscal : 0.3300
Gscal : 0.3910
fpol : 1.0000
Zcnf : 0.6500
Zqf : 0.0000
kcn : 0.3000
kEN1 : -0.5900
wllscal : 2.6000
-------------------------
! NO SOLVENT MODEL USED !
-------------------------
doing EN charges ...
sum q : -0.4163336D-13
point charge moment (au)
X Y Z
-0.0000 -0.0000 -0.0000 total (Debye): 0.000
Z q(EN) CN Cart. coordinates
1 C 4.0 -0.282 3.961 0.00000 0.00000 0.00000
2 H 1.0 0.070 0.991 1.20942 1.20942 1.20942
3 H 1.0 0.070 0.991 -1.20942 -1.20942 1.20942
4 H 1.0 0.070 0.991 1.20942 -1.20942 -1.20942
5 H 1.0 0.070 0.991 -1.20942 1.20942 -1.20942
6 C 4.0 -0.282 3.961 0.00000 0.00000 9.44860
7 H 1.0 0.070 0.991 1.20942 1.20942 10.65802
8 H 1.0 0.070 0.991 -1.20942 -1.20942 10.65802
9 H 1.0 0.070 0.991 1.20942 -1.20942 8.23918
10 H 1.0 0.070 0.991 -1.20942 1.20942 8.23918
11 C 4.0 -0.282 3.961 0.00000 0.00000 18.89720
12 H 1.0 0.070 0.991 1.20942 1.20942 20.10662
13 H 1.0 0.070 0.991 -1.20942 -1.20942 20.10662
14 H 1.0 0.070 0.991 1.20942 -1.20942 17.68778
15 H 1.0 0.070 0.991 -1.20942 1.20942 17.68778
16 C 4.0 -0.282 3.961 0.00000 0.00000 28.34580
17 H 1.0 0.070 0.991 1.20942 1.20942 29.55522
18 H 1.0 0.070 0.991 -1.20942 -1.20942 29.55522
19 H 1.0 0.070 0.991 1.20942 -1.20942 27.13638
20 H 1.0 0.070 0.991 -1.20942 1.20942 27.13638
21 C 4.0 -0.282 3.961 0.00000 0.00000 37.79440
22 H 1.0 0.070 0.991 1.20942 1.20942 39.00382
23 H 1.0 0.070 0.991 -1.20942 -1.20942 39.00382
24 H 1.0 0.070 0.991 1.20942 -1.20942 36.58498
25 H 1.0 0.070 0.991 -1.20942 1.20942 36.58498
26 C 4.0 -0.282 3.961 0.00000 0.00000 47.24300
27 H 1.0 0.070 0.991 1.20942 1.20942 48.45242
28 H 1.0 0.070 0.991 -1.20942 -1.20942 48.45242
29 H 1.0 0.070 0.991 1.20942 -1.20942 46.03358
30 H 1.0 0.070 0.991 -1.20942 1.20942 46.03358
31 C 4.0 -0.282 3.961 0.00000 0.00000 56.69160
32 H 1.0 0.070 0.991 1.20942 1.20942 57.90102
33 H 1.0 0.070 0.991 -1.20942 -1.20942 57.90102
34 H 1.0 0.070 0.991 1.20942 -1.20942 55.48218
35 H 1.0 0.070 0.991 -1.20942 1.20942 55.48218
36 C 4.0 -0.282 3.961 0.00000 0.00000 66.14020
37 H 1.0 0.070 0.991 1.20942 1.20942 67.34962
38 H 1.0 0.070 0.991 -1.20942 -1.20942 67.34962
39 H 1.0 0.070 0.991 1.20942 -1.20942 64.93078
40 H 1.0 0.070 0.991 -1.20942 1.20942 64.93078
41 C 4.0 -0.282 3.961 0.00000 0.00000 75.58880
42 H 1.0 0.070 0.991 1.20942 1.20942 76.79822
43 H 1.0 0.070 0.991 -1.20942 -1.20942 76.79822
44 H 1.0 0.070 0.991 1.20942 -1.20942 74.37938
45 H 1.0 0.070 0.991 -1.20942 1.20942 74.37938
46 C 4.0 -0.282 3.961 0.00000 0.00000 85.03740
47 H 1.0 0.070 0.991 1.20942 1.20942 86.24682
48 H 1.0 0.070 0.991 -1.20942 -1.20942 86.24682
49 H 1.0 0.070 0.991 1.20942 -1.20942 83.82798
50 H 1.0 0.070 0.991 -1.20942 1.20942 83.82798
51 C 4.0 -0.282 3.961 0.00000 0.00000 94.48600
52 H 1.0 0.070 0.991 1.20942 1.20942 95.69542
53 H 1.0 0.070 0.991 -1.20942 -1.20942 95.69542
54 H 1.0 0.070 0.991 1.20942 -1.20942 93.27658
55 H 1.0 0.070 0.991 -1.20942 1.20942 93.27658
56 C 4.0 -0.282 3.961 0.00000 9.44860 0.00000
57 H 1.0 0.070 0.991 1.20942 10.65802 1.20942
58 H 1.0 0.070 0.991 -1.20942 8.23918 1.20942
59 H 1.0 0.070 0.991 1.20942 8.23918 -1.20942
60 H 1.0 0.070 0.991 -1.20942 10.65802 -1.20942
61 C 4.0 -0.282 3.961 0.00000 9.44860 9.44860
62 H 1.0 0.070 0.991 1.20942 10.65802 10.65802
63 H 1.0 0.070 0.991 -1.20942 8.23918 10.65802
64 H 1.0 0.070 0.991 1.20942 8.23918 8.23918
65 H 1.0 0.070 0.991 -1.20942 10.65802 8.23918
66 C 4.0 -0.282 3.961 0.00000 9.44860 18.89720
67 H 1.0 0.070 0.991 1.20942 10.65802 20.10662
68 H 1.0 0.070 0.991 -1.20942 8.23918 20.10662
69 H 1.0 0.070 0.991 1.20942 8.23918 17.68778
70 H 1.0 0.070 0.991 -1.20942 10.65802 17.68778
71 C 4.0 -0.282 3.961 0.00000 9.44860 28.34580
72 H 1.0 0.070 0.991 1.20942 10.65802 29.55522
73 H 1.0 0.070 0.991 -1.20942 8.23918 29.55522
74 H 1.0 0.070 0.991 1.20942 8.23918 27.13638
75 H 1.0 0.070 0.991 -1.20942 10.65802 27.13638
76 C 4.0 -0.282 3.961 0.00000 9.44860 37.79440
77 H 1.0 0.070 0.991 1.20942 10.65802 39.00382
78 H 1.0 0.070 0.991 -1.20942 8.23918 39.00382
79 H 1.0 0.070 0.991 1.20942 8.23918 36.58498
80 H 1.0 0.070 0.991 -1.20942 10.65802 36.58498
81 C 4.0 -0.282 3.961 0.00000 9.44860 47.24300
82 H 1.0 0.070 0.991 1.20942 10.65802 48.45242
83 H 1.0 0.070 0.991 -1.20942 8.23918 48.45242
84 H 1.0 0.070 0.991 1.20942 8.23918 46.03358
85 H 1.0 0.070 0.991 -1.20942 10.65802 46.03358
86 C 4.0 -0.282 3.961 0.00000 9.44860 56.69160
87 H 1.0 0.070 0.991 1.20942 10.65802 57.90102
88 H 1.0 0.070 0.991 -1.20942 8.23918 57.90102
89 H 1.0 0.070 0.991 1.20942 8.23918 55.48218
90 H 1.0 0.070 0.991 -1.20942 10.65802 55.48218
91 C 4.0 -0.282 3.961 0.00000 9.44860 66.14020
92 H 1.0 0.070 0.991 1.20942 10.65802 67.34962
93 H 1.0 0.070 0.991 -1.20942 8.23918 67.34962
94 H 1.0 0.070 0.991 1.20942 8.23918 64.93078
95 H 1.0 0.070 0.991 -1.20942 10.65802 64.93078
96 C 4.0 -0.282 3.961 0.00000 9.44860 75.58880
97 H 1.0 0.070 0.991 1.20942 10.65802 76.79822
98 H 1.0 0.070 0.991 -1.20942 8.23918 76.79822
99 H 1.0 0.070 0.991 1.20942 8.23918 74.37938
100 H 1.0 0.070 0.991 -1.20942 10.65802 74.37938
101 C 4.0 -0.282 3.961 0.00000 9.44860 85.03740
102 H 1.0 0.070 0.991 1.20942 10.65802 86.24682
103 H 1.0 0.070 0.991 -1.20942 8.23918 86.24682
104 H 1.0 0.070 0.991 1.20942 8.23918 83.82798
105 H 1.0 0.070 0.991 -1.20942 10.65802 83.82798
106 C 4.0 -0.282 3.961 0.00000 9.44860 94.48600
107 H 1.0 0.070 0.991 1.20942 10.65802 95.69542
108 H 1.0 0.070 0.991 -1.20942 8.23918 95.69542
109 H 1.0 0.070 0.991 1.20942 8.23918 93.27658
110 H 1.0 0.070 0.991 -1.20942 10.65802 93.27658
111 C 4.0 -0.282 3.961 0.00000 18.89720 0.00000
112 H 1.0 0.070 0.991 1.20942 20.10662 1.20942
113 H 1.0 0.070 0.991 -1.20942 17.68778 1.20942
114 H 1.0 0.070 0.991 1.20942 17.68778 -1.20942
115 H 1.0 0.070 0.991 -1.20942 20.10662 -1.20942
116 C 4.0 -0.282 3.961 0.00000 18.89720 9.44860
117 H 1.0 0.070 0.991 1.20942 20.10662 10.65802
118 H 1.0 0.070 0.991 -1.20942 17.68778 10.65802
119 H 1.0 0.070 0.991 1.20942 17.68778 8.23918
120 H 1.0 0.070 0.991 -1.20942 20.10662 8.23918
121 C 4.0 -0.282 3.961 0.00000 18.89720 18.89720
122 H 1.0 0.070 0.991 1.20942 20.10662 20.10662
123 H 1.0 0.070 0.991 -1.20942 17.68778 20.10662
124 H 1.0 0.070 0.991 1.20942 17.68778 17.68778
125 H 1.0 0.070 0.991 -1.20942 20.10662 17.68778
126 C 4.0 -0.282 3.962 0.00000 18.89720 28.34580
127 H 1.0 0.070 0.991 1.20942 20.10662 29.55522
128 H 1.0 0.070 0.991 -1.20942 17.68778 29.55522
129 H 1.0 0.070 0.991 1.20942 17.68778 27.13638
130 H 1.0 0.070 0.991 -1.20942 20.10662 27.13638
131 C 4.0 -0.282 3.962 0.00000 18.89720 37.79440
132 H 1.0 0.070 0.991 1.20942 20.10662 39.00382
133 H 1.0 0.070 0.991 -1.20942 17.68778 39.00382
134 H 1.0 0.070 0.991 1.20942 17.68778 36.58498
135 H 1.0 0.070 0.991 -1.20942 20.10662 36.58498
136 C 4.0 -0.282 3.962 0.00000 18.89720 47.24300
137 H 1.0 0.070 0.991 1.20942 20.10662 48.45242
138 H 1.0 0.070 0.991 -1.20942 17.68778 48.45242
139 H 1.0 0.070 0.991 1.20942 17.68778 46.03358
140 H 1.0 0.070 0.991 -1.20942 20.10662 46.03358
141 C 4.0 -0.282 3.962 0.00000 18.89720 56.69160
142 H 1.0 0.070 0.991 1.20942 20.10662 57.90102
143 H 1.0 0.070 0.991 -1.20942 17.68778 57.90102
144 H 1.0 0.070 0.991 1.20942 17.68778 55.48218
145 H 1.0 0.070 0.991 -1.20942 20.10662 55.48218
146 C 4.0 -0.282 3.962 0.00000 18.89720 66.14020
147 H 1.0 0.070 0.991 1.20942 20.10662 67.34962
148 H 1.0 0.070 0.991 -1.20942 17.68778 67.34962
149 H 1.0 0.070 0.991 1.20942 17.68778 64.93078
150 H 1.0 0.070 0.991 -1.20942 20.10662 64.93078
151 C 4.0 -0.282 3.961 0.00000 18.89720 75.58880
152 H 1.0 0.070 0.991 1.20942 20.10662 76.79822
153 H 1.0 0.070 0.991 -1.20942 17.68778 76.79822
154 H 1.0 0.070 0.991 1.20942 17.68778 74.37938
155 H 1.0 0.070 0.991 -1.20942 20.10662 74.37938
156 C 4.0 -0.282 3.961 0.00000 18.89720 85.03740
157 H 1.0 0.070 0.991 1.20942 20.10662 86.24682
158 H 1.0 0.070 0.991 -1.20942 17.68778 86.24682
159 H 1.0 0.070 0.991 1.20942 17.68778 83.82798
160 H 1.0 0.070 0.991 -1.20942 20.10662 83.82798
161 C 4.0 -0.282 3.961 0.00000 18.89720 94.48600
162 H 1.0 0.070 0.991 1.20942 20.10662 95.69542
163 H 1.0 0.070 0.991 -1.20942 17.68778 95.69542
164 H 1.0 0.070 0.991 1.20942 17.68778 93.27658
165 H 1.0 0.070 0.991 -1.20942 20.10662 93.27658
166 C 4.0 -0.282 3.961 0.00000 28.34580 0.00000
167 H 1.0 0.070 0.991 1.20942 29.55522 1.20942
168 H 1.0 0.070 0.991 -1.20942 27.13638 1.20942
169 H 1.0 0.070 0.991 1.20942 27.13638 -1.20942
170 H 1.0 0.070 0.991 -1.20942 29.55522 -1.20942
171 C 4.0 -0.282 3.961 0.00000 28.34580 9.44860
172 H 1.0 0.070 0.991 1.20942 29.55522 10.65802
173 H 1.0 0.070 0.991 -1.20942 27.13638 10.65802
174 H 1.0 0.070 0.991 1.20942 27.13638 8.23918
175 H 1.0 0.070 0.991 -1.20942 29.55522 8.23918
176 C 4.0 -0.282 3.962 0.00000 28.34580 18.89720
177 H 1.0 0.070 0.991 1.20942 29.55522 20.10662
178 H 1.0 0.070 0.991 -1.20942 27.13638 20.10662
179 H 1.0 0.070 0.991 1.20942 27.13638 17.68778
180 H 1.0 0.070 0.991 -1.20942 29.55522 17.68778
181 C 4.0 -0.282 3.962 0.00000 28.34580 28.34580
182 H 1.0 0.070 0.991 1.20942 29.55522 29.55522
183 H 1.0 0.070 0.991 -1.20942 27.13638 29.55522
184 H 1.0 0.070 0.991 1.20942 27.13638 27.13638
185 H 1.0 0.070 0.991 -1.20942 29.55522 27.13638
186 C 4.0 -0.282 3.962 0.00000 28.34580 37.79440
187 H 1.0 0.070 0.991 1.20942 29.55522 39.00382
188 H 1.0 0.070 0.991 -1.20942 27.13638 39.00382
189 H 1.0 0.070 0.991 1.20942 27.13638 36.58498
190 H 1.0 0.070 0.991 -1.20942 29.55522 36.58498
191 C 4.0 -0.282 3.962 0.00000 28.34580 47.24300
192 H 1.0 0.070 0.991 1.20942 29.55522 48.45242
193 H 1.0 0.070 0.991 -1.20942 27.13638 48.45242
194 H 1.0 0.070 0.991 1.20942 27.13638 46.03358
195 H 1.0 0.070 0.991 -1.20942 29.55522 46.03358
196 C 4.0 -0.282 3.962 0.00000 28.34580 56.69160
197 H 1.0 0.070 0.991 1.20942 29.55522 57.90102
198 H 1.0 0.070 0.991 -1.20942 27.13638 57.90102
199 H 1.0 0.070 0.991 1.20942 27.13638 55.48218
200 H 1.0 0.070 0.991 -1.20942 29.55522 55.48218
201 C 4.0 -0.282 3.962 0.00000 28.34580 66.14020
202 H 1.0 0.070 0.991 1.20942 29.55522 67.34962
203 H 1.0 0.070 0.991 -1.20942 27.13638 67.34962
204 H 1.0 0.070 0.991 1.20942 27.13638 64.93078
205 H 1.0 0.070 0.991 -1.20942 29.55522 64.93078
206 C 4.0 -0.282 3.962 0.00000 28.34580 75.58880
207 H 1.0 0.070 0.991 1.20942 29.55522 76.79822
208 H 1.0 0.070 0.991 -1.20942 27.13638 76.79822
209 H 1.0 0.070 0.991 1.20942 27.13638 74.37938
210 H 1.0 0.070 0.991 -1.20942 29.55522 74.37938
211 C 4.0 -0.282 3.961 0.00000 28.34580 85.03740
212 H 1.0 0.070 0.991 1.20942 29.55522 86.24682
213 H 1.0 0.070 0.991 -1.20942 27.13638 86.24682
214 H 1.0 0.070 0.991 1.20942 27.13638 83.82798
215 H 1.0 0.070 0.991 -1.20942 29.55522 83.82798
216 C 4.0 -0.282 3.961 0.00000 28.34580 94.48600
217 H 1.0 0.070 0.991 1.20942 29.55522 95.69542
218 H 1.0 0.070 0.991 -1.20942 27.13638 95.69542
219 H 1.0 0.070 0.991 1.20942 27.13638 93.27658
220 H 1.0 0.070 0.991 -1.20942 29.55522 93.27658
221 C 4.0 -0.282 3.961 0.00000 37.79440 0.00000
222 H 1.0 0.070 0.991 1.20942 39.00382 1.20942
223 H 1.0 0.070 0.991 -1.20942 36.58498 1.20942
224 H 1.0 0.070 0.991 1.20942 36.58498 -1.20942
225 H 1.0 0.070 0.991 -1.20942 39.00382 -1.20942
226 C 4.0 -0.282 3.961 0.00000 37.79440 9.44860
227 H 1.0 0.070 0.991 1.20942 39.00382 10.65802
228 H 1.0 0.070 0.991 -1.20942 36.58498 10.65802
229 H 1.0 0.070 0.991 1.20942 36.58498 8.23918
230 H 1.0 0.070 0.991 -1.20942 39.00382 8.23918
231 C 4.0 -0.282 3.962 0.00000 37.79440 18.89720
232 H 1.0 0.070 0.991 1.20942 39.00382 20.10662
233 H 1.0 0.070 0.991 -1.20942 36.58498 20.10662
234 H 1.0 0.070 0.991 1.20942 36.58498 17.68778
235 H 1.0 0.070 0.991 -1.20942 39.00382 17.68778
236 C 4.0 -0.282 3.962 0.00000 37.79440 28.34580
237 H 1.0 0.070 0.991 1.20942 39.00382 29.55522
238 H 1.0 0.070 0.991 -1.20942 36.58498 29.55522
239 H 1.0 0.070 0.991 1.20942 36.58498 27.13638
240 H 1.0 0.070 0.991 -1.20942 39.00382 27.13638
241 C 4.0 -0.282 3.962 0.00000 37.79440 37.79440
242 H 1.0 0.070 0.991 1.20942 39.00382 39.00382
243 H 1.0 0.070 0.991 -1.20942 36.58498 39.00382
244 H 1.0 0.070 0.991 1.20942 36.58498 36.58498
245 H 1.0 0.070 0.991 -1.20942 39.00382 36.58498
246 C 4.0 -0.282 3.962 0.00000 37.79440 47.24300
247 H 1.0 0.070 0.992 1.20942 39.00382 48.45242
248 H 1.0 0.070 0.991 -1.20942 36.58498 48.45242
249 H 1.0 0.070 0.992 1.20942 36.58498 46.03358
250 H 1.0 0.070 0.991 -1.20942 39.00382 46.03358
251 C 4.0 -0.282 3.962 0.00000 37.79440 56.69160
252 H 1.0 0.070 0.991 1.20942 39.00382 57.90102
253 H 1.0 0.070 0.991 -1.20942 36.58498 57.90102
254 H 1.0 0.070 0.991 1.20942 36.58498 55.48218
255 H 1.0 0.070 0.991 -1.20942 39.00382 55.48218
256 C 4.0 -0.282 3.962 0.00000 37.79440 66.14020
257 H 1.0 0.070 0.991 1.20942 39.00382 67.34962
258 H 1.0 0.070 0.991 -1.20942 36.58498 67.34962
259 H 1.0 0.070 0.991 1.20942 36.58498 64.93078
260 H 1.0 0.070 0.991 -1.20942 39.00382 64.93078
261 C 4.0 -0.282 3.962 0.00000 37.79440 75.58880
262 H 1.0 0.070 0.991 1.20942 39.00382 76.79822
263 H 1.0 0.070 0.991 -1.20942 36.58498 76.79822
264 H 1.0 0.070 0.991 1.20942 36.58498 74.37938
265 H 1.0 0.070 0.991 -1.20942 39.00382 74.37938
266 C 4.0 -0.282 3.961 0.00000 37.79440 85.03740
267 H 1.0 0.070 0.991 1.20942 39.00382 86.24682
268 H 1.0 0.070 0.991 -1.20942 36.58498 86.24682
269 H 1.0 0.070 0.991 1.20942 36.58498 83.82798
270 H 1.0 0.070 0.991 -1.20942 39.00382 83.82798
271 C 4.0 -0.282 3.961 0.00000 37.79440 94.48600
272 H 1.0 0.070 0.991 1.20942 39.00382 95.69542
273 H 1.0 0.070 0.991 -1.20942 36.58498 95.69542
274 H 1.0 0.070 0.991 1.20942 36.58498 93.27658
275 H 1.0 0.070 0.991 -1.20942 39.00382 93.27658
276 C 4.0 -0.282 3.961 0.00000 47.24300 0.00000
277 H 1.0 0.070 0.991 1.20942 48.45242 1.20942
278 H 1.0 0.070 0.991 -1.20942 46.03358 1.20942
279 H 1.0 0.070 0.991 1.20942 46.03358 -1.20942
280 H 1.0 0.070 0.991 -1.20942 48.45242 -1.20942
281 C 4.0 -0.282 3.961 0.00000 47.24300 9.44860
282 H 1.0 0.070 0.991 1.20942 48.45242 10.65802
283 H 1.0 0.070 0.991 -1.20942 46.03358 10.65802
284 H 1.0 0.070 0.991 1.20942 46.03358 8.23918
285 H 1.0 0.070 0.991 -1.20942 48.45242 8.23918
286 C 4.0 -0.282 3.962 0.00000 47.24300 18.89720
287 H 1.0 0.070 0.991 1.20942 48.45242 20.10662
288 H 1.0 0.070 0.991 -1.20942 46.03358 20.10662
289 H 1.0 0.070 0.991 1.20942 46.03358 17.68778
290 H 1.0 0.070 0.991 -1.20942 48.45242 17.68778
291 C 4.0 -0.282 3.962 0.00000 47.24300 28.34580
292 H 1.0 0.070 0.991 1.20942 48.45242 29.55522
293 H 1.0 0.070 0.991 -1.20942 46.03358 29.55522
294 H 1.0 0.070 0.991 1.20942 46.03358 27.13638
295 H 1.0 0.070 0.991 -1.20942 48.45242 27.13638
296 C 4.0 -0.282 3.962 0.00000 47.24300 37.79440
297 H 1.0 0.070 0.992 1.20942 48.45242 39.00382
298 H 1.0 0.070 0.991 -1.20942 46.03358 39.00382
299 H 1.0 0.070 0.992 1.20942 46.03358 36.58498
300 H 1.0 0.070 0.991 -1.20942 48.45242 36.58498
301 C 4.0 -0.282 3.962 0.00000 47.24300 47.24300
302 H 1.0 0.070 0.992 1.20942 48.45242 48.45242
303 H 1.0 0.070 0.991 -1.20942 46.03358 48.45242
304 H 1.0 0.070 0.992 1.20942 46.03358 46.03358
305 H 1.0 0.070 0.991 -1.20942 48.45242 46.03358
306 C 4.0 -0.282 3.962 0.00000 47.24300 56.69160
307 H 1.0 0.070 0.992 1.20942 48.45242 57.90102
308 H 1.0 0.070 0.991 -1.20942 46.03358 57.90102
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1248 H 1.0 0.070 0.991 17.68778 -1.20942 67.34962
1249 H 1.0 0.070 0.991 20.10662 -1.20942 64.93078
1250 H 1.0 0.070 0.991 17.68778 1.20942 64.93078
1251 C 4.0 -0.282 3.961 18.89720 0.00000 75.58880
1252 H 1.0 0.070 0.991 20.10662 1.20942 76.79822
1253 H 1.0 0.070 0.991 17.68778 -1.20942 76.79822
1254 H 1.0 0.070 0.991 20.10662 -1.20942 74.37938
1255 H 1.0 0.070 0.991 17.68778 1.20942 74.37938
1256 C 4.0 -0.282 3.961 18.89720 0.00000 85.03740
1257 H 1.0 0.070 0.991 20.10662 1.20942 86.24682
1258 H 1.0 0.070 0.991 17.68778 -1.20942 86.24682
1259 H 1.0 0.070 0.991 20.10662 -1.20942 83.82798
1260 H 1.0 0.070 0.991 17.68778 1.20942 83.82798
1261 C 4.0 -0.282 3.961 18.89720 0.00000 94.48600
1262 H 1.0 0.070 0.991 20.10662 1.20942 95.69542
1263 H 1.0 0.070 0.991 17.68778 -1.20942 95.69542
1264 H 1.0 0.070 0.991 20.10662 -1.20942 93.27658
1265 H 1.0 0.070 0.991 17.68778 1.20942 93.27658
1266 C 4.0 -0.282 3.961 18.89720 9.44860 0.00000
1267 H 1.0 0.070 0.991 20.10662 10.65802 1.20942
1268 H 1.0 0.070 0.991 17.68778 8.23918 1.20942
1269 H 1.0 0.070 0.991 20.10662 8.23918 -1.20942
1270 H 1.0 0.070 0.991 17.68778 10.65802 -1.20942
1271 C 4.0 -0.282 3.962 18.89720 9.44860 9.44860
1272 H 1.0 0.070 0.991 20.10662 10.65802 10.65802
1273 H 1.0 0.070 0.991 17.68778 8.23918 10.65802
1274 H 1.0 0.070 0.991 20.10662 8.23918 8.23918
1275 H 1.0 0.070 0.991 17.68778 10.65802 8.23918
1276 C 4.0 -0.282 3.962 18.89720 9.44860 18.89720
1277 H 1.0 0.070 0.991 20.10662 10.65802 20.10662
1278 H 1.0 0.070 0.991 17.68778 8.23918 20.10662
1279 H 1.0 0.070 0.991 20.10662 8.23918 17.68778
1280 H 1.0 0.070 0.991 17.68778 10.65802 17.68778
1281 C 4.0 -0.282 3.962 18.89720 9.44860 28.34580
1282 H 1.0 0.070 0.991 20.10662 10.65802 29.55522
1283 H 1.0 0.070 0.991 17.68778 8.23918 29.55522
1284 H 1.0 0.070 0.991 20.10662 8.23918 27.13638
1285 H 1.0 0.070 0.991 17.68778 10.65802 27.13638
1286 C 4.0 -0.282 3.962 18.89720 9.44860 37.79440
1287 H 1.0 0.070 0.992 20.10662 10.65802 39.00382
1288 H 1.0 0.070 0.991 17.68778 8.23918 39.00382
1289 H 1.0 0.070 0.991 20.10662 8.23918 36.58498
1290 H 1.0 0.070 0.992 17.68778 10.65802 36.58498
1291 C 4.0 -0.282 3.962 18.89720 9.44860 47.24300
1292 H 1.0 0.070 0.992 20.10662 10.65802 48.45242
1293 H 1.0 0.070 0.991 17.68778 8.23918 48.45242
1294 H 1.0 0.070 0.992 20.10662 8.23918 46.03358
1295 H 1.0 0.070 0.992 17.68778 10.65802 46.03358
1296 C 4.0 -0.282 3.962 18.89720 9.44860 56.69160
1297 H 1.0 0.070 0.992 20.10662 10.65802 57.90102
1298 H 1.0 0.070 0.991 17.68778 8.23918 57.90102
1299 H 1.0 0.070 0.992 20.10662 8.23918 55.48218
1300 H 1.0 0.070 0.992 17.68778 10.65802 55.48218
1301 C 4.0 -0.282 3.962 18.89720 9.44860 66.14020
1302 H 1.0 0.070 0.991 20.10662 10.65802 67.34962
1303 H 1.0 0.070 0.991 17.68778 8.23918 67.34962
1304 H 1.0 0.070 0.991 20.10662 8.23918 64.93078
1305 H 1.0 0.070 0.991 17.68778 10.65802 64.93078
1306 C 4.0 -0.282 3.962 18.89720 9.44860 75.58880
1307 H 1.0 0.070 0.991 20.10662 10.65802 76.79822
1308 H 1.0 0.070 0.991 17.68778 8.23918 76.79822
1309 H 1.0 0.070 0.991 20.10662 8.23918 74.37938
1310 H 1.0 0.070 0.991 17.68778 10.65802 74.37938
1311 C 4.0 -0.282 3.962 18.89720 9.44860 85.03740
1312 H 1.0 0.070 0.991 20.10662 10.65802 86.24682
1313 H 1.0 0.070 0.991 17.68778 8.23918 86.24682
1314 H 1.0 0.070 0.991 20.10662 8.23918 83.82798
1315 H 1.0 0.070 0.991 17.68778 10.65802 83.82798
1316 C 4.0 -0.282 3.961 18.89720 9.44860 94.48600
1317 H 1.0 0.070 0.991 20.10662 10.65802 95.69542
1318 H 1.0 0.070 0.991 17.68778 8.23918 95.69542
1319 H 1.0 0.070 0.991 20.10662 8.23918 93.27658
1320 H 1.0 0.070 0.991 17.68778 10.65802 93.27658
1321 C 4.0 -0.282 3.961 18.89720 18.89720 0.00000
1322 H 1.0 0.070 0.991 20.10662 20.10662 1.20942
1323 H 1.0 0.070 0.991 17.68778 17.68778 1.20942
1324 H 1.0 0.070 0.991 20.10662 17.68778 -1.20942
1325 H 1.0 0.070 0.991 17.68778 20.10662 -1.20942
1326 C 4.0 -0.282 3.962 18.89720 18.89720 9.44860
1327 H 1.0 0.070 0.991 20.10662 20.10662 10.65802
1328 H 1.0 0.070 0.991 17.68778 17.68778 10.65802
1329 H 1.0 0.070 0.991 20.10662 17.68778 8.23918
1330 H 1.0 0.070 0.991 17.68778 20.10662 8.23918
1331 C 4.0 -0.282 3.962 18.89720 18.89720 18.89720
1332 H 1.0 0.070 0.992 20.10662 20.10662 20.10662
1333 H 1.0 0.070 0.991 17.68778 17.68778 20.10662
1334 H 1.0 0.070 0.991 20.10662 17.68778 17.68778
1335 H 1.0 0.070 0.991 17.68778 20.10662 17.68778
1336 C 4.0 -0.282 3.962 18.89720 18.89720 28.34580
1337 H 1.0 0.070 0.992 20.10662 20.10662 29.55522
1338 H 1.0 0.070 0.992 17.68778 17.68778 29.55522
1339 H 1.0 0.070 0.992 20.10662 17.68778 27.13638
1340 H 1.0 0.070 0.992 17.68778 20.10662 27.13638
1341 C 4.0 -0.282 3.962 18.89720 18.89720 37.79440
1342 H 1.0 0.070 0.992 20.10662 20.10662 39.00382
1343 H 1.0 0.070 0.992 17.68778 17.68778 39.00382
1344 H 1.0 0.070 0.992 20.10662 17.68778 36.58498
1345 H 1.0 0.070 0.992 17.68778 20.10662 36.58498
1346 C 4.0 -0.282 3.962 18.89720 18.89720 47.24300
1347 H 1.0 0.070 0.992 20.10662 20.10662 48.45242
1348 H 1.0 0.070 0.992 17.68778 17.68778 48.45242
1349 H 1.0 0.070 0.992 20.10662 17.68778 46.03358
1350 H 1.0 0.070 0.992 17.68778 20.10662 46.03358
1351 C 4.0 -0.282 3.962 18.89720 18.89720 56.69160
1352 H 1.0 0.070 0.992 20.10662 20.10662 57.90102
1353 H 1.0 0.070 0.992 17.68778 17.68778 57.90102
1354 H 1.0 0.070 0.992 20.10662 17.68778 55.48218
1355 H 1.0 0.070 0.992 17.68778 20.10662 55.48218
1356 C 4.0 -0.282 3.962 18.89720 18.89720 66.14020
1357 H 1.0 0.070 0.992 20.10662 20.10662 67.34962
1358 H 1.0 0.070 0.992 17.68778 17.68778 67.34962
1359 H 1.0 0.070 0.992 20.10662 17.68778 64.93078
1360 H 1.0 0.070 0.992 17.68778 20.10662 64.93078
1361 C 4.0 -0.282 3.962 18.89720 18.89720 75.58880
1362 H 1.0 0.070 0.991 20.10662 20.10662 76.79822
1363 H 1.0 0.070 0.991 17.68778 17.68778 76.79822
1364 H 1.0 0.070 0.991 20.10662 17.68778 74.37938
1365 H 1.0 0.070 0.991 17.68778 20.10662 74.37938
1366 C 4.0 -0.282 3.962 18.89720 18.89720 85.03740
1367 H 1.0 0.070 0.991 20.10662 20.10662 86.24682
1368 H 1.0 0.070 0.991 17.68778 17.68778 86.24682
1369 H 1.0 0.070 0.991 20.10662 17.68778 83.82798
1370 H 1.0 0.070 0.991 17.68778 20.10662 83.82798
1371 C 4.0 -0.282 3.961 18.89720 18.89720 94.48600
1372 H 1.0 0.070 0.991 20.10662 20.10662 95.69542
1373 H 1.0 0.070 0.991 17.68778 17.68778 95.69542
1374 H 1.0 0.070 0.991 20.10662 17.68778 93.27658
1375 H 1.0 0.070 0.991 17.68778 20.10662 93.27658
1376 C 4.0 -0.282 3.962 18.89720 28.34580 0.00000
1377 H 1.0 0.070 0.991 20.10662 29.55522 1.20942
1378 H 1.0 0.070 0.991 17.68778 27.13638 1.20942
1379 H 1.0 0.070 0.991 20.10662 27.13638 -1.20942
1380 H 1.0 0.070 0.991 17.68778 29.55522 -1.20942
1381 C 4.0 -0.282 3.962 18.89720 28.34580 9.44860
1382 H 1.0 0.070 0.991 20.10662 29.55522 10.65802
1383 H 1.0 0.070 0.991 17.68778 27.13638 10.65802
1384 H 1.0 0.070 0.991 20.10662 27.13638 8.23918
1385 H 1.0 0.070 0.991 17.68778 29.55522 8.23918
1386 C 4.0 -0.282 3.962 18.89720 28.34580 18.89720
1387 H 1.0 0.070 0.992 20.10662 29.55522 20.10662
1388 H 1.0 0.070 0.992 17.68778 27.13638 20.10662
1389 H 1.0 0.070 0.992 20.10662 27.13638 17.68778
1390 H 1.0 0.070 0.992 17.68778 29.55522 17.68778
1391 C 4.0 -0.282 3.962 18.89720 28.34580 28.34580
1392 H 1.0 0.070 0.992 20.10662 29.55522 29.55522
1393 H 1.0 0.070 0.992 17.68778 27.13638 29.55522
1394 H 1.0 0.070 0.992 20.10662 27.13638 27.13638
1395 H 1.0 0.070 0.992 17.68778 29.55522 27.13638
1396 C 4.0 -0.282 3.962 18.89720 28.34580 37.79440
1397 H 1.0 0.070 0.992 20.10662 29.55522 39.00382
1398 H 1.0 0.070 0.992 17.68778 27.13638 39.00382
1399 H 1.0 0.070 0.992 20.10662 27.13638 36.58498
1400 H 1.0 0.070 0.992 17.68778 29.55522 36.58498
1401 C 4.0 -0.282 3.962 18.89720 28.34580 47.24300
1402 H 1.0 0.070 0.992 20.10662 29.55522 48.45242
1403 H 1.0 0.070 0.992 17.68778 27.13638 48.45242
1404 H 1.0 0.070 0.992 20.10662 27.13638 46.03358
1405 H 1.0 0.070 0.992 17.68778 29.55522 46.03358
1406 C 4.0 -0.282 3.962 18.89720 28.34580 56.69160
1407 H 1.0 0.070 0.992 20.10662 29.55522 57.90102
1408 H 1.0 0.070 0.992 17.68778 27.13638 57.90102
1409 H 1.0 0.070 0.992 20.10662 27.13638 55.48218
1410 H 1.0 0.070 0.992 17.68778 29.55522 55.48218
1411 C 4.0 -0.282 3.962 18.89720 28.34580 66.14020
1412 H 1.0 0.070 0.992 20.10662 29.55522 67.34962
1413 H 1.0 0.070 0.992 17.68778 27.13638 67.34962
1414 H 1.0 0.070 0.992 20.10662 27.13638 64.93078
1415 H 1.0 0.070 0.992 17.68778 29.55522 64.93078
1416 C 4.0 -0.282 3.962 18.89720 28.34580 75.58880
1417 H 1.0 0.070 0.992 20.10662 29.55522 76.79822
1418 H 1.0 0.070 0.992 17.68778 27.13638 76.79822
1419 H 1.0 0.070 0.992 20.10662 27.13638 74.37938
1420 H 1.0 0.070 0.992 17.68778 29.55522 74.37938
1421 C 4.0 -0.282 3.962 18.89720 28.34580 85.03740
1422 H 1.0 0.070 0.991 20.10662 29.55522 86.24682
1423 H 1.0 0.070 0.991 17.68778 27.13638 86.24682
1424 H 1.0 0.070 0.991 20.10662 27.13638 83.82798
1425 H 1.0 0.070 0.991 17.68778 29.55522 83.82798
1426 C 4.0 -0.282 3.962 18.89720 28.34580 94.48600
1427 H 1.0 0.070 0.991 20.10662 29.55522 95.69542
1428 H 1.0 0.070 0.991 17.68778 27.13638 95.69542
1429 H 1.0 0.070 0.991 20.10662 27.13638 93.27658
1430 H 1.0 0.070 0.991 17.68778 29.55522 93.27658
1431 C 4.0 -0.282 3.962 18.89720 37.79440 0.00000
1432 H 1.0 0.070 0.991 20.10662 39.00382 1.20942
1433 H 1.0 0.070 0.991 17.68778 36.58498 1.20942
1434 H 1.0 0.070 0.991 20.10662 36.58498 -1.20942
1435 H 1.0 0.070 0.991 17.68778 39.00382 -1.20942
1436 C 4.0 -0.282 3.962 18.89720 37.79440 9.44860
1437 H 1.0 0.070 0.992 20.10662 39.00382 10.65802
1438 H 1.0 0.070 0.992 17.68778 36.58498 10.65802
1439 H 1.0 0.070 0.991 20.10662 36.58498 8.23918
1440 H 1.0 0.070 0.991 17.68778 39.00382 8.23918
1441 C 4.0 -0.282 3.962 18.89720 37.79440 18.89720
1442 H 1.0 0.070 0.992 20.10662 39.00382 20.10662
1443 H 1.0 0.070 0.992 17.68778 36.58498 20.10662
1444 H 1.0 0.070 0.992 20.10662 36.58498 17.68778
1445 H 1.0 0.070 0.992 17.68778 39.00382 17.68778
1446 C 4.0 -0.282 3.962 18.89720 37.79440 28.34580
1447 H 1.0 0.070 0.992 20.10662 39.00382 29.55522
1448 H 1.0 0.070 0.992 17.68778 36.58498 29.55522
1449 H 1.0 0.070 0.992 20.10662 36.58498 27.13638
1450 H 1.0 0.070 0.992 17.68778 39.00382 27.13638
1451 C 4.0 -0.282 3.962 18.89720 37.79440 37.79440
1452 H 1.0 0.070 0.992 20.10662 39.00382 39.00382
1453 H 1.0 0.070 0.992 17.68778 36.58498 39.00382
1454 H 1.0 0.070 0.992 20.10662 36.58498 36.58498
1455 H 1.0 0.070 0.992 17.68778 39.00382 36.58498
1456 C 4.0 -0.282 3.963 18.89720 37.79440 47.24300
1457 H 1.0 0.070 0.992 20.10662 39.00382 48.45242
1458 H 1.0 0.070 0.992 17.68778 36.58498 48.45242
1459 H 1.0 0.070 0.992 20.10662 36.58498 46.03358
1460 H 1.0 0.070 0.992 17.68778 39.00382 46.03358
1461 C 4.0 -0.282 3.962 18.89720 37.79440 56.69160
1462 H 1.0 0.070 0.992 20.10662 39.00382 57.90102
1463 H 1.0 0.070 0.992 17.68778 36.58498 57.90102
1464 H 1.0 0.070 0.992 20.10662 36.58498 55.48218
1465 H 1.0 0.070 0.992 17.68778 39.00382 55.48218
1466 C 4.0 -0.282 3.962 18.89720 37.79440 66.14020
1467 H 1.0 0.070 0.992 20.10662 39.00382 67.34962
1468 H 1.0 0.070 0.992 17.68778 36.58498 67.34962
1469 H 1.0 0.070 0.992 20.10662 36.58498 64.93078
1470 H 1.0 0.070 0.992 17.68778 39.00382 64.93078
1471 C 4.0 -0.282 3.962 18.89720 37.79440 75.58880
1472 H 1.0 0.070 0.992 20.10662 39.00382 76.79822
1473 H 1.0 0.070 0.992 17.68778 36.58498 76.79822
1474 H 1.0 0.070 0.992 20.10662 36.58498 74.37938
1475 H 1.0 0.070 0.992 17.68778 39.00382 74.37938
1476 C 4.0 -0.282 3.962 18.89720 37.79440 85.03740
1477 H 1.0 0.070 0.992 20.10662 39.00382 86.24682
1478 H 1.0 0.070 0.991 17.68778 36.58498 86.24682
1479 H 1.0 0.070 0.992 20.10662 36.58498 83.82798
1480 H 1.0 0.070 0.992 17.68778 39.00382 83.82798
1481 C 4.0 -0.282 3.962 18.89720 37.79440 94.48600
1482 H 1.0 0.070 0.991 20.10662 39.00382 95.69542
1483 H 1.0 0.070 0.991 17.68778 36.58498 95.69542
1484 H 1.0 0.070 0.991 20.10662 36.58498 93.27658
1485 H 1.0 0.070 0.991 17.68778 39.00382 93.27658
1486 C 4.0 -0.282 3.962 18.89720 47.24300 0.00000
1487 H 1.0 0.070 0.991 20.10662 48.45242 1.20942
1488 H 1.0 0.070 0.991 17.68778 46.03358 1.20942
1489 H 1.0 0.070 0.991 20.10662 46.03358 -1.20942
1490 H 1.0 0.070 0.991 17.68778 48.45242 -1.20942
1491 C 4.0 -0.282 3.962 18.89720 47.24300 9.44860
1492 H 1.0 0.070 0.992 20.10662 48.45242 10.65802
1493 H 1.0 0.070 0.992 17.68778 46.03358 10.65802
1494 H 1.0 0.070 0.992 20.10662 46.03358 8.23918
1495 H 1.0 0.070 0.991 17.68778 48.45242 8.23918
1496 C 4.0 -0.282 3.962 18.89720 47.24300 18.89720
1497 H 1.0 0.070 0.992 20.10662 48.45242 20.10662
1498 H 1.0 0.070 0.992 17.68778 46.03358 20.10662
1499 H 1.0 0.070 0.992 20.10662 46.03358 17.68778
1500 H 1.0 0.070 0.992 17.68778 48.45242 17.68778
1501 C 4.0 -0.282 3.962 18.89720 47.24300 28.34580
1502 H 1.0 0.070 0.992 20.10662 48.45242 29.55522
1503 H 1.0 0.070 0.992 17.68778 46.03358 29.55522
1504 H 1.0 0.070 0.992 20.10662 46.03358 27.13638
1505 H 1.0 0.070 0.992 17.68778 48.45242 27.13638
1506 C 4.0 -0.282 3.963 18.89720 47.24300 37.79440
1507 H 1.0 0.070 0.992 20.10662 48.45242 39.00382
1508 H 1.0 0.070 0.992 17.68778 46.03358 39.00382
1509 H 1.0 0.070 0.992 20.10662 46.03358 36.58498
1510 H 1.0 0.070 0.992 17.68778 48.45242 36.58498
1511 C 4.0 -0.282 3.963 18.89720 47.24300 47.24300
1512 H 1.0 0.070 0.992 20.10662 48.45242 48.45242
1513 H 1.0 0.070 0.992 17.68778 46.03358 48.45242
1514 H 1.0 0.070 0.992 20.10662 46.03358 46.03358
1515 H 1.0 0.070 0.992 17.68778 48.45242 46.03358
1516 C 4.0 -0.282 3.963 18.89720 47.24300 56.69160
1517 H 1.0 0.070 0.992 20.10662 48.45242 57.90102
1518 H 1.0 0.070 0.992 17.68778 46.03358 57.90102
1519 H 1.0 0.070 0.992 20.10662 46.03358 55.48218
1520 H 1.0 0.070 0.992 17.68778 48.45242 55.48218
1521 C 4.0 -0.282 3.962 18.89720 47.24300 66.14020
1522 H 1.0 0.070 0.992 20.10662 48.45242 67.34962
1523 H 1.0 0.070 0.992 17.68778 46.03358 67.34962
1524 H 1.0 0.070 0.992 20.10662 46.03358 64.93078
1525 H 1.0 0.070 0.992 17.68778 48.45242 64.93078
1526 C 4.0 -0.282 3.962 18.89720 47.24300 75.58880
1527 H 1.0 0.070 0.992 20.10662 48.45242 76.79822
1528 H 1.0 0.070 0.992 17.68778 46.03358 76.79822
1529 H 1.0 0.070 0.992 20.10662 46.03358 74.37938
1530 H 1.0 0.070 0.992 17.68778 48.45242 74.37938
1531 C 4.0 -0.282 3.962 18.89720 47.24300 85.03740
1532 H 1.0 0.070 0.992 20.10662 48.45242 86.24682
1533 H 1.0 0.070 0.991 17.68778 46.03358 86.24682
1534 H 1.0 0.070 0.992 20.10662 46.03358 83.82798
1535 H 1.0 0.070 0.992 17.68778 48.45242 83.82798
1536 C 4.0 -0.282 3.962 18.89720 47.24300 94.48600
1537 H 1.0 0.070 0.991 20.10662 48.45242 95.69542
1538 H 1.0 0.070 0.991 17.68778 46.03358 95.69542
1539 H 1.0 0.070 0.991 20.10662 46.03358 93.27658
1540 H 1.0 0.070 0.991 17.68778 48.45242 93.27658
1541 C 4.0 -0.282 3.962 18.89720 56.69160 0.00000
1542 H 1.0 0.070 0.991 20.10662 57.90102 1.20942
1543 H 1.0 0.070 0.991 17.68778 55.48218 1.20942
1544 H 1.0 0.070 0.991 20.10662 55.48218 -1.20942
1545 H 1.0 0.070 0.991 17.68778 57.90102 -1.20942
1546 C 4.0 -0.282 3.962 18.89720 56.69160 9.44860
1547 H 1.0 0.070 0.992 20.10662 57.90102 10.65802
1548 H 1.0 0.070 0.992 17.68778 55.48218 10.65802
1549 H 1.0 0.070 0.992 20.10662 55.48218 8.23918
1550 H 1.0 0.070 0.991 17.68778 57.90102 8.23918
1551 C 4.0 -0.282 3.962 18.89720 56.69160 18.89720
1552 H 1.0 0.070 0.992 20.10662 57.90102 20.10662
1553 H 1.0 0.070 0.992 17.68778 55.48218 20.10662
1554 H 1.0 0.070 0.992 20.10662 55.48218 17.68778
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1839 H 1.0 0.070 0.991 29.55522 -1.20942 36.58498
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1841 C 4.0 -0.282 3.962 28.34580 0.00000 47.24300
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1843 H 1.0 0.070 0.991 27.13638 -1.20942 48.45242
1844 H 1.0 0.070 0.991 29.55522 -1.20942 46.03358
1845 H 1.0 0.070 0.991 27.13638 1.20942 46.03358
1846 C 4.0 -0.282 3.962 28.34580 0.00000 56.69160
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1848 H 1.0 0.070 0.991 27.13638 -1.20942 57.90102
1849 H 1.0 0.070 0.991 29.55522 -1.20942 55.48218
1850 H 1.0 0.070 0.991 27.13638 1.20942 55.48218
1851 C 4.0 -0.282 3.962 28.34580 0.00000 66.14020
1852 H 1.0 0.070 0.991 29.55522 1.20942 67.34962
1853 H 1.0 0.070 0.991 27.13638 -1.20942 67.34962
1854 H 1.0 0.070 0.991 29.55522 -1.20942 64.93078
1855 H 1.0 0.070 0.991 27.13638 1.20942 64.93078
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1859 H 1.0 0.070 0.991 29.55522 -1.20942 74.37938
1860 H 1.0 0.070 0.991 27.13638 1.20942 74.37938
1861 C 4.0 -0.282 3.961 28.34580 0.00000 85.03740
1862 H 1.0 0.070 0.991 29.55522 1.20942 86.24682
1863 H 1.0 0.070 0.991 27.13638 -1.20942 86.24682
1864 H 1.0 0.070 0.991 29.55522 -1.20942 83.82798
1865 H 1.0 0.070 0.991 27.13638 1.20942 83.82798
1866 C 4.0 -0.282 3.961 28.34580 0.00000 94.48600
1867 H 1.0 0.070 0.991 29.55522 1.20942 95.69542
1868 H 1.0 0.070 0.991 27.13638 -1.20942 95.69542
1869 H 1.0 0.070 0.991 29.55522 -1.20942 93.27658
1870 H 1.0 0.070 0.991 27.13638 1.20942 93.27658
1871 C 4.0 -0.282 3.961 28.34580 9.44860 0.00000
1872 H 1.0 0.070 0.991 29.55522 10.65802 1.20942
1873 H 1.0 0.070 0.991 27.13638 8.23918 1.20942
1874 H 1.0 0.070 0.991 29.55522 8.23918 -1.20942
1875 H 1.0 0.070 0.991 27.13638 10.65802 -1.20942
1876 C 4.0 -0.282 3.962 28.34580 9.44860 9.44860
1877 H 1.0 0.070 0.991 29.55522 10.65802 10.65802
1878 H 1.0 0.070 0.991 27.13638 8.23918 10.65802
1879 H 1.0 0.070 0.991 29.55522 8.23918 8.23918
1880 H 1.0 0.070 0.991 27.13638 10.65802 8.23918
1881 C 4.0 -0.282 3.962 28.34580 9.44860 18.89720
1882 H 1.0 0.070 0.991 29.55522 10.65802 20.10662
1883 H 1.0 0.070 0.991 27.13638 8.23918 20.10662
1884 H 1.0 0.070 0.991 29.55522 8.23918 17.68778
1885 H 1.0 0.070 0.991 27.13638 10.65802 17.68778
1886 C 4.0 -0.282 3.962 28.34580 9.44860 28.34580
1887 H 1.0 0.070 0.992 29.55522 10.65802 29.55522
1888 H 1.0 0.070 0.992 27.13638 8.23918 29.55522
1889 H 1.0 0.070 0.992 29.55522 8.23918 27.13638
1890 H 1.0 0.070 0.992 27.13638 10.65802 27.13638
1891 C 4.0 -0.282 3.962 28.34580 9.44860 37.79440
1892 H 1.0 0.070 0.992 29.55522 10.65802 39.00382
1893 H 1.0 0.070 0.992 27.13638 8.23918 39.00382
1894 H 1.0 0.070 0.992 29.55522 8.23918 36.58498
1895 H 1.0 0.070 0.992 27.13638 10.65802 36.58498
1896 C 4.0 -0.282 3.962 28.34580 9.44860 47.24300
1897 H 1.0 0.070 0.992 29.55522 10.65802 48.45242
1898 H 1.0 0.070 0.992 27.13638 8.23918 48.45242
1899 H 1.0 0.070 0.992 29.55522 8.23918 46.03358
1900 H 1.0 0.070 0.992 27.13638 10.65802 46.03358
1901 C 4.0 -0.282 3.962 28.34580 9.44860 56.69160
1902 H 1.0 0.070 0.992 29.55522 10.65802 57.90102
1903 H 1.0 0.070 0.992 27.13638 8.23918 57.90102
1904 H 1.0 0.070 0.992 29.55522 8.23918 55.48218
1905 H 1.0 0.070 0.992 27.13638 10.65802 55.48218
1906 C 4.0 -0.282 3.962 28.34580 9.44860 66.14020
1907 H 1.0 0.070 0.992 29.55522 10.65802 67.34962
1908 H 1.0 0.070 0.991 27.13638 8.23918 67.34962
1909 H 1.0 0.070 0.992 29.55522 8.23918 64.93078
1910 H 1.0 0.070 0.992 27.13638 10.65802 64.93078
1911 C 4.0 -0.282 3.962 28.34580 9.44860 75.58880
1912 H 1.0 0.070 0.991 29.55522 10.65802 76.79822
1913 H 1.0 0.070 0.991 27.13638 8.23918 76.79822
1914 H 1.0 0.070 0.991 29.55522 8.23918 74.37938
1915 H 1.0 0.070 0.991 27.13638 10.65802 74.37938
1916 C 4.0 -0.282 3.962 28.34580 9.44860 85.03740
1917 H 1.0 0.070 0.991 29.55522 10.65802 86.24682
1918 H 1.0 0.070 0.991 27.13638 8.23918 86.24682
1919 H 1.0 0.070 0.991 29.55522 8.23918 83.82798
1920 H 1.0 0.070 0.991 27.13638 10.65802 83.82798
1921 C 4.0 -0.282 3.961 28.34580 9.44860 94.48600
1922 H 1.0 0.070 0.991 29.55522 10.65802 95.69542
1923 H 1.0 0.070 0.991 27.13638 8.23918 95.69542
1924 H 1.0 0.070 0.991 29.55522 8.23918 93.27658
1925 H 1.0 0.070 0.991 27.13638 10.65802 93.27658
1926 C 4.0 -0.282 3.962 28.34580 18.89720 0.00000
1927 H 1.0 0.070 0.991 29.55522 20.10662 1.20942
1928 H 1.0 0.070 0.991 27.13638 17.68778 1.20942
1929 H 1.0 0.070 0.991 29.55522 17.68778 -1.20942
1930 H 1.0 0.070 0.991 27.13638 20.10662 -1.20942
1931 C 4.0 -0.282 3.962 28.34580 18.89720 9.44860
1932 H 1.0 0.070 0.991 29.55522 20.10662 10.65802
1933 H 1.0 0.070 0.991 27.13638 17.68778 10.65802
1934 H 1.0 0.070 0.991 29.55522 17.68778 8.23918
1935 H 1.0 0.070 0.991 27.13638 20.10662 8.23918
1936 C 4.0 -0.282 3.962 28.34580 18.89720 18.89720
1937 H 1.0 0.070 0.992 29.55522 20.10662 20.10662
1938 H 1.0 0.070 0.992 27.13638 17.68778 20.10662
1939 H 1.0 0.070 0.992 29.55522 17.68778 17.68778
1940 H 1.0 0.070 0.992 27.13638 20.10662 17.68778
1941 C 4.0 -0.282 3.962 28.34580 18.89720 28.34580
1942 H 1.0 0.070 0.992 29.55522 20.10662 29.55522
1943 H 1.0 0.070 0.992 27.13638 17.68778 29.55522
1944 H 1.0 0.070 0.992 29.55522 17.68778 27.13638
1945 H 1.0 0.070 0.992 27.13638 20.10662 27.13638
1946 C 4.0 -0.282 3.962 28.34580 18.89720 37.79440
1947 H 1.0 0.070 0.992 29.55522 20.10662 39.00382
1948 H 1.0 0.070 0.992 27.13638 17.68778 39.00382
1949 H 1.0 0.070 0.992 29.55522 17.68778 36.58498
1950 H 1.0 0.070 0.992 27.13638 20.10662 36.58498
1951 C 4.0 -0.282 3.962 28.34580 18.89720 47.24300
1952 H 1.0 0.070 0.992 29.55522 20.10662 48.45242
1953 H 1.0 0.070 0.992 27.13638 17.68778 48.45242
1954 H 1.0 0.070 0.992 29.55522 17.68778 46.03358
1955 H 1.0 0.070 0.992 27.13638 20.10662 46.03358
1956 C 4.0 -0.282 3.962 28.34580 18.89720 56.69160
1957 H 1.0 0.070 0.992 29.55522 20.10662 57.90102
1958 H 1.0 0.070 0.992 27.13638 17.68778 57.90102
1959 H 1.0 0.070 0.992 29.55522 17.68778 55.48218
1960 H 1.0 0.070 0.992 27.13638 20.10662 55.48218
1961 C 4.0 -0.282 3.962 28.34580 18.89720 66.14020
1962 H 1.0 0.070 0.992 29.55522 20.10662 67.34962
1963 H 1.0 0.070 0.992 27.13638 17.68778 67.34962
1964 H 1.0 0.070 0.992 29.55522 17.68778 64.93078
1965 H 1.0 0.070 0.992 27.13638 20.10662 64.93078
1966 C 4.0 -0.282 3.962 28.34580 18.89720 75.58880
1967 H 1.0 0.070 0.992 29.55522 20.10662 76.79822
1968 H 1.0 0.070 0.992 27.13638 17.68778 76.79822
1969 H 1.0 0.070 0.992 29.55522 17.68778 74.37938
1970 H 1.0 0.070 0.992 27.13638 20.10662 74.37938
1971 C 4.0 -0.282 3.962 28.34580 18.89720 85.03740
1972 H 1.0 0.070 0.991 29.55522 20.10662 86.24682
1973 H 1.0 0.070 0.991 27.13638 17.68778 86.24682
1974 H 1.0 0.070 0.991 29.55522 17.68778 83.82798
1975 H 1.0 0.070 0.991 27.13638 20.10662 83.82798
1976 C 4.0 -0.282 3.962 28.34580 18.89720 94.48600
1977 H 1.0 0.070 0.991 29.55522 20.10662 95.69542
1978 H 1.0 0.070 0.991 27.13638 17.68778 95.69542
1979 H 1.0 0.070 0.991 29.55522 17.68778 93.27658
1980 H 1.0 0.070 0.991 27.13638 20.10662 93.27658
1981 C 4.0 -0.282 3.962 28.34580 28.34580 0.00000
1982 H 1.0 0.070 0.991 29.55522 29.55522 1.20942
1983 H 1.0 0.070 0.991 27.13638 27.13638 1.20942
1984 H 1.0 0.070 0.991 29.55522 27.13638 -1.20942
1985 H 1.0 0.070 0.991 27.13638 29.55522 -1.20942
1986 C 4.0 -0.282 3.962 28.34580 28.34580 9.44860
1987 H 1.0 0.070 0.992 29.55522 29.55522 10.65802
1988 H 1.0 0.070 0.992 27.13638 27.13638 10.65802
1989 H 1.0 0.070 0.992 29.55522 27.13638 8.23918
1990 H 1.0 0.070 0.992 27.13638 29.55522 8.23918
1991 C 4.0 -0.282 3.962 28.34580 28.34580 18.89720
1992 H 1.0 0.070 0.992 29.55522 29.55522 20.10662
1993 H 1.0 0.070 0.992 27.13638 27.13638 20.10662
1994 H 1.0 0.070 0.992 29.55522 27.13638 17.68778
1995 H 1.0 0.070 0.992 27.13638 29.55522 17.68778
1996 C 4.0 -0.282 3.962 28.34580 28.34580 28.34580
1997 H 1.0 0.070 0.992 29.55522 29.55522 29.55522
1998 H 1.0 0.070 0.992 27.13638 27.13638 29.55522
1999 H 1.0 0.070 0.992 29.55522 27.13638 27.13638
2000 H 1.0 0.070 0.992 27.13638 29.55522 27.13638
2001 C 4.0 -0.282 3.963 28.34580 28.34580 37.79440
2002 H 1.0 0.070 0.992 29.55522 29.55522 39.00382
2003 H 1.0 0.070 0.992 27.13638 27.13638 39.00382
2004 H 1.0 0.070 0.992 29.55522 27.13638 36.58498
2005 H 1.0 0.070 0.992 27.13638 29.55522 36.58498
2006 C 4.0 -0.282 3.963 28.34580 28.34580 47.24300
2007 H 1.0 0.070 0.992 29.55522 29.55522 48.45242
2008 H 1.0 0.070 0.992 27.13638 27.13638 48.45242
2009 H 1.0 0.070 0.992 29.55522 27.13638 46.03358
2010 H 1.0 0.070 0.992 27.13638 29.55522 46.03358
2011 C 4.0 -0.282 3.963 28.34580 28.34580 56.69160
2012 H 1.0 0.070 0.992 29.55522 29.55522 57.90102
2013 H 1.0 0.070 0.992 27.13638 27.13638 57.90102
2014 H 1.0 0.070 0.992 29.55522 27.13638 55.48218
2015 H 1.0 0.070 0.992 27.13638 29.55522 55.48218
2016 C 4.0 -0.282 3.962 28.34580 28.34580 66.14020
2017 H 1.0 0.070 0.992 29.55522 29.55522 67.34962
2018 H 1.0 0.070 0.992 27.13638 27.13638 67.34962
2019 H 1.0 0.070 0.992 29.55522 27.13638 64.93078
2020 H 1.0 0.070 0.992 27.13638 29.55522 64.93078
2021 C 4.0 -0.282 3.962 28.34580 28.34580 75.58880
2022 H 1.0 0.070 0.992 29.55522 29.55522 76.79822
2023 H 1.0 0.070 0.992 27.13638 27.13638 76.79822
2024 H 1.0 0.070 0.992 29.55522 27.13638 74.37938
2025 H 1.0 0.070 0.992 27.13638 29.55522 74.37938
2026 C 4.0 -0.282 3.962 28.34580 28.34580 85.03740
2027 H 1.0 0.070 0.992 29.55522 29.55522 86.24682
2028 H 1.0 0.070 0.991 27.13638 27.13638 86.24682
2029 H 1.0 0.070 0.992 29.55522 27.13638 83.82798
2030 H 1.0 0.070 0.992 27.13638 29.55522 83.82798
2031 C 4.0 -0.282 3.962 28.34580 28.34580 94.48600
2032 H 1.0 0.070 0.991 29.55522 29.55522 95.69542
2033 H 1.0 0.070 0.991 27.13638 27.13638 95.69542
2034 H 1.0 0.070 0.991 29.55522 27.13638 93.27658
2035 H 1.0 0.070 0.991 27.13638 29.55522 93.27658
2036 C 4.0 -0.282 3.962 28.34580 37.79440 0.00000
2037 H 1.0 0.070 0.991 29.55522 39.00382 1.20942
2038 H 1.0 0.070 0.991 27.13638 36.58498 1.20942
2039 H 1.0 0.070 0.991 29.55522 36.58498 -1.20942
2040 H 1.0 0.070 0.991 27.13638 39.00382 -1.20942
2041 C 4.0 -0.282 3.962 28.34580 37.79440 9.44860
2042 H 1.0 0.070 0.992 29.55522 39.00382 10.65802
2043 H 1.0 0.070 0.992 27.13638 36.58498 10.65802
2044 H 1.0 0.070 0.992 29.55522 36.58498 8.23918
2045 H 1.0 0.070 0.992 27.13638 39.00382 8.23918
2046 C 4.0 -0.282 3.962 28.34580 37.79440 18.89720
2047 H 1.0 0.070 0.992 29.55522 39.00382 20.10662
2048 H 1.0 0.070 0.992 27.13638 36.58498 20.10662
2049 H 1.0 0.070 0.992 29.55522 36.58498 17.68778
2050 H 1.0 0.070 0.992 27.13638 39.00382 17.68778
2051 C 4.0 -0.282 3.963 28.34580 37.79440 28.34580
2052 H 1.0 0.070 0.992 29.55522 39.00382 29.55522
2053 H 1.0 0.070 0.992 27.13638 36.58498 29.55522
2054 H 1.0 0.070 0.992 29.55522 36.58498 27.13638
2055 H 1.0 0.070 0.992 27.13638 39.00382 27.13638
2056 C 4.0 -0.282 3.963 28.34580 37.79440 37.79440
2057 H 1.0 0.070 0.992 29.55522 39.00382 39.00382
2058 H 1.0 0.070 0.992 27.13638 36.58498 39.00382
2059 H 1.0 0.070 0.992 29.55522 36.58498 36.58498
2060 H 1.0 0.070 0.992 27.13638 39.00382 36.58498
2061 C 4.0 -0.282 3.963 28.34580 37.79440 47.24300
2062 H 1.0 0.070 0.992 29.55522 39.00382 48.45242
2063 H 1.0 0.070 0.992 27.13638 36.58498 48.45242
2064 H 1.0 0.070 0.992 29.55522 36.58498 46.03358
2065 H 1.0 0.070 0.992 27.13638 39.00382 46.03358
2066 C 4.0 -0.282 3.963 28.34580 37.79440 56.69160
2067 H 1.0 0.070 0.992 29.55522 39.00382 57.90102
2068 H 1.0 0.070 0.992 27.13638 36.58498 57.90102
2069 H 1.0 0.070 0.992 29.55522 36.58498 55.48218
2070 H 1.0 0.070 0.992 27.13638 39.00382 55.48218
2071 C 4.0 -0.282 3.963 28.34580 37.79440 66.14020
2072 H 1.0 0.070 0.992 29.55522 39.00382 67.34962
2073 H 1.0 0.070 0.992 27.13638 36.58498 67.34962
2074 H 1.0 0.070 0.992 29.55522 36.58498 64.93078
2075 H 1.0 0.070 0.992 27.13638 39.00382 64.93078
2076 C 4.0 -0.282 3.962 28.34580 37.79440 75.58880
2077 H 1.0 0.070 0.992 29.55522 39.00382 76.79822
2078 H 1.0 0.070 0.992 27.13638 36.58498 76.79822
2079 H 1.0 0.070 0.992 29.55522 36.58498 74.37938
2080 H 1.0 0.070 0.992 27.13638 39.00382 74.37938
2081 C 4.0 -0.282 3.962 28.34580 37.79440 85.03740
2082 H 1.0 0.070 0.992 29.55522 39.00382 86.24682
2083 H 1.0 0.070 0.992 27.13638 36.58498 86.24682
2084 H 1.0 0.070 0.992 29.55522 36.58498 83.82798
2085 H 1.0 0.070 0.992 27.13638 39.00382 83.82798
2086 C 4.0 -0.282 3.962 28.34580 37.79440 94.48600
2087 H 1.0 0.070 0.991 29.55522 39.00382 95.69542
2088 H 1.0 0.070 0.991 27.13638 36.58498 95.69542
2089 H 1.0 0.070 0.991 29.55522 36.58498 93.27658
2090 H 1.0 0.070 0.991 27.13638 39.00382 93.27658
2091 C 4.0 -0.282 3.962 28.34580 47.24300 0.00000
2092 H 1.0 0.070 0.991 29.55522 48.45242 1.20942
2093 H 1.0 0.070 0.991 27.13638 46.03358 1.20942
2094 H 1.0 0.070 0.991 29.55522 46.03358 -1.20942
2095 H 1.0 0.070 0.991 27.13638 48.45242 -1.20942
2096 C 4.0 -0.282 3.962 28.34580 47.24300 9.44860
2097 H 1.0 0.070 0.992 29.55522 48.45242 10.65802
2098 H 1.0 0.070 0.992 27.13638 46.03358 10.65802
2099 H 1.0 0.070 0.992 29.55522 46.03358 8.23918
2100 H 1.0 0.070 0.992 27.13638 48.45242 8.23918
2101 C 4.0 -0.282 3.962 28.34580 47.24300 18.89720
2102 H 1.0 0.070 0.992 29.55522 48.45242 20.10662
2103 H 1.0 0.070 0.992 27.13638 46.03358 20.10662
2104 H 1.0 0.070 0.992 29.55522 46.03358 17.68778
2105 H 1.0 0.070 0.992 27.13638 48.45242 17.68778
2106 C 4.0 -0.282 3.963 28.34580 47.24300 28.34580
2107 H 1.0 0.070 0.992 29.55522 48.45242 29.55522
2108 H 1.0 0.070 0.992 27.13638 46.03358 29.55522
2109 H 1.0 0.070 0.992 29.55522 46.03358 27.13638
2110 H 1.0 0.070 0.992 27.13638 48.45242 27.13638
2111 C 4.0 -0.282 3.963 28.34580 47.24300 37.79440
2112 H 1.0 0.070 0.992 29.55522 48.45242 39.00382
2113 H 1.0 0.070 0.992 27.13638 46.03358 39.00382
2114 H 1.0 0.070 0.992 29.55522 46.03358 36.58498
2115 H 1.0 0.070 0.992 27.13638 48.45242 36.58498
2116 C 4.0 -0.282 3.963 28.34580 47.24300 47.24300
2117 H 1.0 0.070 0.992 29.55522 48.45242 48.45242
2118 H 1.0 0.070 0.992 27.13638 46.03358 48.45242
2119 H 1.0 0.070 0.992 29.55522 46.03358 46.03358
2120 H 1.0 0.070 0.992 27.13638 48.45242 46.03358
2121 C 4.0 -0.282 3.963 28.34580 47.24300 56.69160
2122 H 1.0 0.070 0.992 29.55522 48.45242 57.90102
2123 H 1.0 0.070 0.992 27.13638 46.03358 57.90102
2124 H 1.0 0.070 0.992 29.55522 46.03358 55.48218
2125 H 1.0 0.070 0.992 27.13638 48.45242 55.48218
2126 C 4.0 -0.282 3.963 28.34580 47.24300 66.14020
2127 H 1.0 0.070 0.992 29.55522 48.45242 67.34962
2128 H 1.0 0.070 0.992 27.13638 46.03358 67.34962
2129 H 1.0 0.070 0.992 29.55522 46.03358 64.93078
2130 H 1.0 0.070 0.992 27.13638 48.45242 64.93078
2131 C 4.0 -0.282 3.962 28.34580 47.24300 75.58880
2132 H 1.0 0.070 0.992 29.55522 48.45242 76.79822
2133 H 1.0 0.070 0.992 27.13638 46.03358 76.79822
2134 H 1.0 0.070 0.992 29.55522 46.03358 74.37938
2135 H 1.0 0.070 0.992 27.13638 48.45242 74.37938
2136 C 4.0 -0.282 3.962 28.34580 47.24300 85.03740
2137 H 1.0 0.070 0.992 29.55522 48.45242 86.24682
2138 H 1.0 0.070 0.992 27.13638 46.03358 86.24682
2139 H 1.0 0.070 0.992 29.55522 46.03358 83.82798
2140 H 1.0 0.070 0.992 27.13638 48.45242 83.82798
2141 C 4.0 -0.282 3.962 28.34580 47.24300 94.48600
2142 H 1.0 0.070 0.991 29.55522 48.45242 95.69542
2143 H 1.0 0.070 0.991 27.13638 46.03358 95.69542
2144 H 1.0 0.070 0.991 29.55522 46.03358 93.27658
2145 H 1.0 0.070 0.991 27.13638 48.45242 93.27658
2146 C 4.0 -0.282 3.962 28.34580 56.69160 0.00000
2147 H 1.0 0.070 0.991 29.55522 57.90102 1.20942
2148 H 1.0 0.070 0.991 27.13638 55.48218 1.20942
2149 H 1.0 0.070 0.991 29.55522 55.48218 -1.20942
2150 H 1.0 0.070 0.991 27.13638 57.90102 -1.20942
2151 C 4.0 -0.282 3.962 28.34580 56.69160 9.44860
2152 H 1.0 0.070 0.992 29.55522 57.90102 10.65802
2153 H 1.0 0.070 0.992 27.13638 55.48218 10.65802
2154 H 1.0 0.070 0.992 29.55522 55.48218 8.23918
2155 H 1.0 0.070 0.992 27.13638 57.90102 8.23918
2156 C 4.0 -0.282 3.962 28.34580 56.69160 18.89720
2157 H 1.0 0.070 0.992 29.55522 57.90102 20.10662
2158 H 1.0 0.070 0.992 27.13638 55.48218 20.10662
2159 H 1.0 0.070 0.992 29.55522 55.48218 17.68778
2160 H 1.0 0.070 0.992 27.13638 57.90102 17.68778
2161 C 4.0 -0.282 3.963 28.34580 56.69160 28.34580
2162 H 1.0 0.070 0.992 29.55522 57.90102 29.55522
2163 H 1.0 0.070 0.992 27.13638 55.48218 29.55522
2164 H 1.0 0.070 0.992 29.55522 55.48218 27.13638
2165 H 1.0 0.070 0.992 27.13638 57.90102 27.13638
2166 C 4.0 -0.282 3.963 28.34580 56.69160 37.79440
2167 H 1.0 0.070 0.992 29.55522 57.90102 39.00382
2168 H 1.0 0.070 0.992 27.13638 55.48218 39.00382
2169 H 1.0 0.070 0.992 29.55522 55.48218 36.58498
2170 H 1.0 0.070 0.992 27.13638 57.90102 36.58498
2171 C 4.0 -0.282 3.963 28.34580 56.69160 47.24300
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5844 H 1.0 0.070 0.991 86.24682 64.93078 17.68778
5845 H 1.0 0.070 0.991 83.82798 67.34962 17.68778
5846 C 4.0 -0.282 3.961 85.03740 66.14020 28.34580
5847 H 1.0 0.070 0.991 86.24682 67.34962 29.55522
5848 H 1.0 0.070 0.991 83.82798 64.93078 29.55522
5849 H 1.0 0.070 0.991 86.24682 64.93078 27.13638
5850 H 1.0 0.070 0.991 83.82798 67.34962 27.13638
Z AO/shell Hii/eV exponent
1 Sat Feb 20 21:38:01 CET 2016 EN: 2.327 GAM: 0.473 GM3: 0.0000
1s -13.751157 1.051071
6 Sat Feb 20 21:38:01 CET 2016 EN: 2.731 GAM: 0.422 GM3: 0.0000
2s -19.378245 2.021003
2p -11.993376 1.497917
dipole moment of classical point charges (au)
X Y Z
-0.0000 -0.0000 -0.0000 total (Debye): 0.000
Nbf : 9360
T(el) : 300.0
calculating S/T integrals ...
cpu time for ints 4.94770900000000
Nao : 9360
making H0...
making H1...
cpu time for H 1.83298800000000
solving ...
cpu time for diag 1442.30315900000
gap (eV) : 16.151
Koopmans IP (eV) : 19.488
Eel (Eh) : -7056.194528
T,E(Fermi),NFOD : 300.000 -11.413 0.000000
T,E(Fermi),NFOD : 300.000 -11.413 0.000000
Nfod : 0.0000
Nfod/Nel : 0.0000
eigenvalues
# : 4668 4669 4670 4671 4672 4673 4674 4675
occ. : 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
eps : -19.492 -19.492 -19.492 -19.492 -19.491 -19.491 -19.491 -19.491
# : 4676 4677 4678 4679 4680 4681 4682 4683
occ. : 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000
eps : -19.491 -19.490 -19.490 -19.490 -19.490 -3.337 -3.305 -3.304
# : 4684 4685 4686 4687 4688 4689 4690 4691
occ. : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
eps : -3.299 -3.272 -3.268 -3.267 -3.267 -3.265 -3.255 -3.236
1 SCC done.
making H1...
cpu time for H 1659.86365700000
solving ...
cpu time for diag 1442.78852100000
gap (eV) : 16.131
Koopmans IP (eV) : 19.463
Eel (Eh) : -7050.806632
T,E(Fermi),NFOD : 300.000 -11.397 0.000000
T,E(Fermi),NFOD : 300.000 -11.397 0.000000
Nfod : 0.0000
Nfod/Nel : 0.0000
eigenvalues
# : 4668 4669 4670 4671 4672 4673 4674 4675
occ. : 2.000 2.000 2.000 2.000 2.000 2.000 2.000 2.000
eps : -19.467 -19.467 -19.467 -19.467 -19.466 -19.466 -19.466 -19.465
# : 4676 4677 4678 4679 4680 4681 4682 4683
occ. : 2.000 2.000 2.000 2.000 2.000 0.000 0.000 0.000
eps : -19.465 -19.465 -19.465 -19.465 -19.465 -3.332 -3.298 -3.298
# : 4684 4685 4686 4687 4688 4689 4690 4691
occ. : 0.000 0.000 0.000 0.000 0.000 0.000 0.000 0.000
eps : -3.292 -3.265 -3.260 -3.260 -3.259 -3.257 -3.247 -3.228
2 SCC done.
Mulliken/CM5 charges n(s) n(p) n(d)
1 C -0.1239 -0.3065 1.058 3.066 0.000
2 H 0.0306 0.0763 0.969 0.000 0.000
3 H 0.0311 0.0767 0.969 0.000 0.000
4 H 0.0311 0.0767 0.969 0.000 0.000
5 H 0.0311 0.0767 0.969 0.000 0.000
6 C -0.1240 -0.3066 1.058 3.066 0.000
7 H 0.0306 0.0763 0.969 0.000 0.000
8 H 0.0312 0.0768 0.969 0.000 0.000
9 H 0.0311 0.0767 0.969 0.000 0.000
10 H 0.0311 0.0767 0.969 0.000 0.000
11 C -0.1240 -0.3067 1.058 3.066 0.000
12 H 0.0307 0.0763 0.969 0.000 0.000
13 H 0.0312 0.0769 0.969 0.000 0.000
14 H 0.0311 0.0767 0.969 0.000 0.000
15 H 0.0311 0.0767 0.969 0.000 0.000
16 C -0.1241 -0.3067 1.058 3.066 0.000
17 H 0.0307 0.0763 0.969 0.000 0.000
18 H 0.0313 0.0769 0.969 0.000 0.000
19 H 0.0311 0.0767 0.969 0.000 0.000
20 H 0.0311 0.0767 0.969 0.000 0.000
21 C -0.1241 -0.3067 1.058 3.066 0.000
22 H 0.0307 0.0764 0.969 0.000 0.000
23 H 0.0313 0.0770 0.969 0.000 0.000
24 H 0.0310 0.0767 0.969 0.000 0.000
25 H 0.0310 0.0767 0.969 0.000 0.000
26 C -0.1241 -0.3067 1.058 3.066 0.000
27 H 0.0307 0.0764 0.969 0.000 0.000
28 H 0.0313 0.0770 0.969 0.000 0.000
29 H 0.0310 0.0767 0.969 0.000 0.000
30 H 0.0310 0.0767 0.969 0.000 0.000
31 C -0.1241 -0.3067 1.058 3.066 0.000
32 H 0.0307 0.0764 0.969 0.000 0.000
33 H 0.0313 0.0770 0.969 0.000 0.000
34 H 0.0310 0.0767 0.969 0.000 0.000
35 H 0.0310 0.0767 0.969 0.000 0.000
36 C -0.1241 -0.3067 1.058 3.066 0.000
37 H 0.0307 0.0764 0.969 0.000 0.000
38 H 0.0313 0.0770 0.969 0.000 0.000
39 H 0.0310 0.0767 0.969 0.000 0.000
40 H 0.0310 0.0767 0.969 0.000 0.000
41 C -0.1240 -0.3067 1.058 3.066 0.000
42 H 0.0308 0.0764 0.969 0.000 0.000
43 H 0.0313 0.0770 0.969 0.000 0.000
44 H 0.0310 0.0766 0.969 0.000 0.000
45 H 0.0310 0.0766 0.969 0.000 0.000
46 C -0.1240 -0.3066 1.058 3.066 0.000
47 H 0.0308 0.0765 0.969 0.000 0.000
48 H 0.0313 0.0770 0.969 0.000 0.000
49 H 0.0309 0.0766 0.969 0.000 0.000
50 H 0.0309 0.0766 0.969 0.000 0.000
51 C -0.1239 -0.3065 1.058 3.066 0.000
52 H 0.0309 0.0765 0.969 0.000 0.000
53 H 0.0313 0.0769 0.969 0.000 0.000
54 H 0.0309 0.0765 0.969 0.000 0.000
55 H 0.0309 0.0765 0.969 0.000 0.000
56 C -0.1240 -0.3066 1.058 3.066 0.000
57 H 0.0306 0.0763 0.969 0.000 0.000
58 H 0.0311 0.0767 0.969 0.000 0.000
59 H 0.0311 0.0767 0.969 0.000 0.000
60 H 0.0312 0.0768 0.969 0.000 0.000
61 C -0.1241 -0.3068 1.058 3.066 0.000
62 H 0.0307 0.0763 0.969 0.000 0.000
63 H 0.0312 0.0769 0.969 0.000 0.000
64 H 0.0310 0.0767 0.969 0.000 0.000
65 H 0.0312 0.0769 0.969 0.000 0.000
66 C -0.1242 -0.3068 1.058 3.066 0.000
67 H 0.0307 0.0764 0.969 0.000 0.000
68 H 0.0313 0.0769 0.969 0.000 0.000
69 H 0.0310 0.0767 0.969 0.000 0.000
70 H 0.0312 0.0768 0.969 0.000 0.000
71 C -0.1242 -0.3069 1.058 3.066 0.000
72 H 0.0307 0.0764 0.969 0.000 0.000
73 H 0.0313 0.0770 0.969 0.000 0.000
74 H 0.0310 0.0767 0.969 0.000 0.000
75 H 0.0312 0.0768 0.969 0.000 0.000
76 C -0.1242 -0.3069 1.058 3.066 0.000
77 H 0.0307 0.0764 0.969 0.000 0.000
78 H 0.0313 0.0770 0.969 0.000 0.000
79 H 0.0310 0.0767 0.969 0.000 0.000
80 H 0.0312 0.0768 0.969 0.000 0.000
81 C -0.1243 -0.3069 1.058 3.066 0.000
82 H 0.0308 0.0764 0.969 0.000 0.000
83 H 0.0314 0.0770 0.969 0.000 0.000
84 H 0.0310 0.0767 0.969 0.000 0.000
85 H 0.0312 0.0768 0.969 0.000 0.000
86 C -0.1242 -0.3069 1.058 3.066 0.000
87 H 0.0308 0.0764 0.969 0.000 0.000
88 H 0.0314 0.0770 0.969 0.000 0.000
89 H 0.0310 0.0766 0.969 0.000 0.000
90 H 0.0311 0.0768 0.969 0.000 0.000
91 C -0.1242 -0.3069 1.058 3.066 0.000
92 H 0.0308 0.0765 0.969 0.000 0.000
93 H 0.0314 0.0770 0.969 0.000 0.000
94 H 0.0309 0.0766 0.969 0.000 0.000
95 H 0.0311 0.0768 0.969 0.000 0.000
96 C -0.1242 -0.3068 1.058 3.066 0.000
97 H 0.0308 0.0765 0.969 0.000 0.000
98 H 0.0314 0.0770 0.969 0.000 0.000
99 H 0.0309 0.0766 0.969 0.000 0.000
100 H 0.0311 0.0767 0.969 0.000 0.000
101 C -0.1241 -0.3068 1.058 3.066 0.000
102 H 0.0309 0.0765 0.969 0.000 0.000
103 H 0.0314 0.0770 0.969 0.000 0.000
104 H 0.0309 0.0765 0.969 0.000 0.000
105 H 0.0310 0.0767 0.969 0.000 0.000
106 C -0.1240 -0.3066 1.058 3.066 0.000
107 H 0.0309 0.0766 0.969 0.000 0.000
108 H 0.0313 0.0770 0.969 0.000 0.000
109 H 0.0308 0.0765 0.969 0.000 0.000
110 H 0.0309 0.0766 0.969 0.000 0.000
111 C -0.1240 -0.3067 1.058 3.066 0.000
112 H 0.0307 0.0763 0.969 0.000 0.000
113 H 0.0311 0.0767 0.969 0.000 0.000
114 H 0.0311 0.0767 0.969 0.000 0.000
115 H 0.0312 0.0769 0.969 0.000 0.000
116 C -0.1242 -0.3068 1.058 3.066 0.000
117 H 0.0307 0.0764 0.969 0.000 0.000
118 H 0.0312 0.0768 0.969 0.000 0.000
119 H 0.0310 0.0767 0.969 0.000 0.000
120 H 0.0313 0.0769 0.969 0.000 0.000
121 C -0.1243 -0.3069 1.058 3.066 0.000
122 H 0.0307 0.0764 0.969 0.000 0.000
123 H 0.0313 0.0769 0.969 0.000 0.000
124 H 0.0310 0.0767 0.969 0.000 0.000
125 H 0.0313 0.0769 0.969 0.000 0.000
126 C -0.1243 -0.3070 1.058 3.066 0.000
127 H 0.0308 0.0764 0.969 0.000 0.000
128 H 0.0313 0.0770 0.969 0.000 0.000
129 H 0.0310 0.0766 0.969 0.000 0.000
130 H 0.0313 0.0769 0.969 0.000 0.000
131 C -0.1243 -0.3070 1.058 3.066 0.000
132 H 0.0308 0.0765 0.969 0.000 0.000
133 H 0.0313 0.0770 0.969 0.000 0.000
134 H 0.0310 0.0766 0.969 0.000 0.000
135 H 0.0312 0.0769 0.969 0.000 0.000
136 C -0.1243 -0.3070 1.058 3.066 0.000
137 H 0.0308 0.0765 0.969 0.000 0.000
138 H 0.0314 0.0770 0.969 0.000 0.000
139 H 0.0309 0.0766 0.969 0.000 0.000
140 H 0.0312 0.0769 0.969 0.000 0.000
141 C -0.1243 -0.3070 1.058 3.066 0.000
142 H 0.0308 0.0765 0.969 0.000 0.000
143 H 0.0314 0.0770 0.969 0.000 0.000
144 H 0.0309 0.0766 0.969 0.000 0.000
145 H 0.0312 0.0769 0.969 0.000 0.000
146 C -0.1243 -0.3070 1.058 3.066 0.000
147 H 0.0308 0.0765 0.969 0.000 0.000
148 H 0.0314 0.0771 0.969 0.000 0.000
149 H 0.0309 0.0766 0.969 0.000 0.000
150 H 0.0312 0.0768 0.969 0.000 0.000
151 C -0.1243 -0.3069 1.058 3.066 0.000
152 H 0.0309 0.0765 0.969 0.000 0.000
153 H 0.0314 0.0770 0.969 0.000 0.000
154 H 0.0309 0.0765 0.969 0.000 0.000
155 H 0.0311 0.0768 0.969 0.000 0.000
156 C -0.1242 -0.3068 1.058 3.066 0.000
157 H 0.0309 0.0766 0.969 0.000 0.000
158 H 0.0314 0.0770 0.969 0.000 0.000
159 H 0.0308 0.0765 0.969 0.000 0.000
160 H 0.0311 0.0767 0.969 0.000 0.000
161 C -0.1240 -0.3067 1.058 3.066 0.000
162 H 0.0310 0.0766 0.969 0.000 0.000
163 H 0.0313 0.0770 0.969 0.000 0.000
164 H 0.0308 0.0764 0.969 0.000 0.000
165 H 0.0310 0.0766 0.969 0.000 0.000
166 C -0.1241 -0.3067 1.058 3.066 0.000
167 H 0.0307 0.0763 0.969 0.000 0.000
168 H 0.0310 0.0767 0.969 0.000 0.000
169 H 0.0311 0.0767 0.969 0.000 0.000
170 H 0.0313 0.0769 0.969 0.000 0.000
171 C -0.1242 -0.3069 1.058 3.066 0.000
172 H 0.0307 0.0764 0.969 0.000 0.000
173 H 0.0312 0.0768 0.969 0.000 0.000
174 H 0.0310 0.0767 0.969 0.000 0.000
175 H 0.0313 0.0770 0.969 0.000 0.000
176 C -0.1243 -0.3070 1.058 3.066 0.000
177 H 0.0308 0.0764 0.969 0.000 0.000
178 H 0.0313 0.0769 0.969 0.000 0.000
179 H 0.0310 0.0766 0.969 0.000 0.000
180 H 0.0313 0.0770 0.969 0.000 0.000
181 C -0.1244 -0.3070 1.058 3.066 0.000
182 H 0.0308 0.0765 0.969 0.000 0.000
183 H 0.0313 0.0770 0.969 0.000 0.000
184 H 0.0310 0.0766 0.969 0.000 0.000
185 H 0.0313 0.0770 0.969 0.000 0.000
186 C -0.1244 -0.3071 1.058 3.066 0.000
187 H 0.0308 0.0765 0.969 0.000 0.000
188 H 0.0313 0.0770 0.969 0.000 0.000
189 H 0.0309 0.0766 0.969 0.000 0.000
190 H 0.0313 0.0770 0.969 0.000 0.000
191 C -0.1244 -0.3071 1.058 3.066 0.000
192 H 0.0308 0.0765 0.969 0.000 0.000
193 H 0.0314 0.0770 0.969 0.000 0.000
194 H 0.0309 0.0766 0.969 0.000 0.000
195 H 0.0313 0.0770 0.969 0.000 0.000
196 C -0.1244 -0.3071 1.058 3.066 0.000
197 H 0.0309 0.0765 0.969 0.000 0.000
198 H 0.0314 0.0770 0.969 0.000 0.000
199 H 0.0309 0.0766 0.969 0.000 0.000
200 H 0.0313 0.0769 0.969 0.000 0.000
201 C -0.1244 -0.3070 1.058 3.066 0.000
202 H 0.0309 0.0765 0.969 0.000 0.000
203 H 0.0314 0.0771 0.969 0.000 0.000
204 H 0.0309 0.0765 0.969 0.000 0.000
205 H 0.0312 0.0769 0.969 0.000 0.000
206 C -0.1243 -0.3070 1.058 3.066 0.000
207 H 0.0309 0.0766 0.969 0.000 0.000
208 H 0.0314 0.0771 0.969 0.000 0.000
209 H 0.0308 0.0765 0.969 0.000 0.000
210 H 0.0312 0.0768 0.969 0.000 0.000
211 C -0.1242 -0.3069 1.058 3.066 0.000
212 H 0.0309 0.0766 0.969 0.000 0.000
213 H 0.0314 0.0770 0.969 0.000 0.000
214 H 0.0308 0.0765 0.969 0.000 0.000
215 H 0.0311 0.0768 0.969 0.000 0.000
216 C -0.1241 -0.3067 1.058 3.066 0.000
217 H 0.0310 0.0767 0.969 0.000 0.000
218 H 0.0313 0.0770 0.969 0.000 0.000
219 H 0.0307 0.0764 0.969 0.000 0.000
220 H 0.0310 0.0767 0.969 0.000 0.000
221 C -0.1241 -0.3067 1.058 3.066 0.000
222 H 0.0307 0.0764 0.969 0.000 0.000
223 H 0.0310 0.0767 0.969 0.000 0.000
224 H 0.0310 0.0767 0.969 0.000 0.000
225 H 0.0313 0.0770 0.969 0.000 0.000
226 C -0.1242 -0.3069 1.058 3.066 0.000
227 H 0.0307 0.0764 0.969 0.000 0.000
228 H 0.0312 0.0768 0.969 0.000 0.000
229 H 0.0310 0.0767 0.969 0.000 0.000
230 H 0.0313 0.0770 0.969 0.000 0.000
231 C -0.1243 -0.3070 1.058 3.066 0.000
232 H 0.0308 0.0765 0.969 0.000 0.000
233 H 0.0312 0.0769 0.969 0.000 0.000
234 H 0.0310 0.0766 0.969 0.000 0.000
235 H 0.0313 0.0770 0.969 0.000 0.000
236 C -0.1244 -0.3071 1.058 3.066 0.000
237 H 0.0308 0.0765 0.969 0.000 0.000
238 H 0.0313 0.0770 0.969 0.000 0.000
239 H 0.0309 0.0766 0.969 0.000 0.000
240 H 0.0313 0.0770 0.969 0.000 0.000
241 C -0.1244 -0.3071 1.058 3.066 0.000
242 H 0.0308 0.0765 0.969 0.000 0.000
243 H 0.0313 0.0770 0.969 0.000 0.000
244 H 0.0309 0.0766 0.969 0.000 0.000
245 H 0.0313 0.0770 0.969 0.000 0.000
246 C -0.1244 -0.3071 1.058 3.066 0.000
247 H 0.0309 0.0765 0.969 0.000 0.000
248 H 0.0314 0.0770 0.969 0.000 0.000
249 H 0.0309 0.0766 0.969 0.000 0.000
250 H 0.0313 0.0770 0.969 0.000 0.000
251 C -0.1244 -0.3071 1.058 3.066 0.000
252 H 0.0309 0.0766 0.969 0.000 0.000
253 H 0.0314 0.0770 0.969 0.000 0.000
254 H 0.0309 0.0765 0.969 0.000 0.000
255 H 0.0313 0.0770 0.969 0.000 0.000
256 C -0.1244 -0.3071 1.058 3.066 0.000
257 H 0.0309 0.0766 0.969 0.000 0.000
258 H 0.0314 0.0770 0.969 0.000 0.000
259 H 0.0308 0.0765 0.969 0.000 0.000
260 H 0.0313 0.0769 0.969 0.000 0.000
261 C -0.1243 -0.3070 1.058 3.066 0.000
262 H 0.0309 0.0766 0.969 0.000 0.000
263 H 0.0314 0.0770 0.969 0.000 0.000
264 H 0.0308 0.0765 0.969 0.000 0.000
265 H 0.0312 0.0769 0.969 0.000 0.000
266 C -0.1242 -0.3069 1.058 3.066 0.000
267 H 0.0310 0.0766 0.969 0.000 0.000
268 H 0.0314 0.0770 0.969 0.000 0.000
269 H 0.0308 0.0764 0.969 0.000 0.000
270 H 0.0311 0.0768 0.969 0.000 0.000
271 C -0.1241 -0.3067 1.058 3.066 0.000
272 H 0.0310 0.0767 0.969 0.000 0.000
273 H 0.0313 0.0770 0.969 0.000 0.000
274 H 0.0307 0.0764 0.969 0.000 0.000
275 H 0.0310 0.0767 0.969 0.000 0.000
276 C -0.1241 -0.3067 1.058 3.066 0.000
277 H 0.0307 0.0764 0.969 0.000 0.000
278 H 0.0310 0.0767 0.969 0.000 0.000
279 H 0.0310 0.0767 0.969 0.000 0.000
280 H 0.0313 0.0770 0.969 0.000 0.000
281 C -0.1243 -0.3069 1.058 3.066 0.000
282 H 0.0308 0.0764 0.969 0.000 0.000
283 H 0.0312 0.0768 0.969 0.000 0.000
284 H 0.0310 0.0767 0.969 0.000 0.000
285 H 0.0314 0.0770 0.969 0.000 0.000
286 C -0.1243 -0.3070 1.058 3.066 0.000
287 H 0.0308 0.0765 0.969 0.000 0.000
288 H 0.0312 0.0769 0.969 0.000 0.000
289 H 0.0309 0.0766 0.969 0.000 0.000
290 H 0.0314 0.0770 0.969 0.000 0.000
291 C -0.1244 -0.3071 1.058 3.066 0.000
292 H 0.0308 0.0765 0.969 0.000 0.000
293 H 0.0313 0.0769 0.969 0.000 0.000
294 H 0.0309 0.0766 0.969 0.000 0.000
295 H 0.0314 0.0770 0.969 0.000 0.000
296 C -0.1244 -0.3071 1.058 3.066 0.000
297 H 0.0309 0.0765 0.969 0.000 0.000
298 H 0.0313 0.0770 0.969 0.000 0.000
299 H 0.0309 0.0766 0.969 0.000 0.000
300 H 0.0314 0.0770 0.969 0.000 0.000
301 C -0.1244 -0.3071 1.058 3.066 0.000
302 H 0.0309 0.0766 0.969 0.000 0.000
303 H 0.0313 0.0770 0.969 0.000 0.000
304 H 0.0309 0.0766 0.969 0.000 0.000
305 H 0.0313 0.0770 0.969 0.000 0.000
306 C -0.1244 -0.3071 1.058 3.066 0.000
307 H 0.0309 0.0766 0.969 0.000 0.000
308 H 0.0314 0.0770 0.969 0.000 0.000
309 H 0.0309 0.0765 0.969 0.000 0.000
310 H 0.0313 0.0770 0.969 0.000 0.000
311 C -0.1244 -0.3071 1.058 3.066 0.000
312 H 0.0309 0.0766 0.969 0.000 0.000
313 H 0.0314 0.0770 0.969 0.000 0.000
314 H 0.0308 0.0765 0.969 0.000 0.000
315 H 0.0313 0.0770 0.969 0.000 0.000
316 C -0.1243 -0.3070 1.058 3.066 0.000
317 H 0.0309 0.0766 0.969 0.000 0.000
318 H 0.0314 0.0770 0.969 0.000 0.000
319 H 0.0308 0.0765 0.969 0.000 0.000
320 H 0.0312 0.0769 0.969 0.000 0.000
321 C -0.1243 -0.3069 1.058 3.066 0.000
322 H 0.0310 0.0767 0.969 0.000 0.000
323 H 0.0314 0.0770 0.969 0.000 0.000
324 H 0.0308 0.0764 0.969 0.000 0.000
325 H 0.0312 0.0768 0.969 0.000 0.000
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1803 H 0.0310 0.0767 0.969 0.000 0.000
1804 H 0.0307 0.0764 0.969 0.000 0.000
1805 H 0.0313 0.0769 0.969 0.000 0.000
1806 C -0.1242 -0.3068 1.058 3.066 0.000
1807 H 0.0313 0.0769 0.969 0.000 0.000
1808 H 0.0310 0.0767 0.969 0.000 0.000
1809 H 0.0307 0.0764 0.969 0.000 0.000
1810 H 0.0312 0.0768 0.969 0.000 0.000
1811 C -0.1240 -0.3067 1.058 3.066 0.000
1812 H 0.0312 0.0769 0.969 0.000 0.000
1813 H 0.0311 0.0767 0.969 0.000 0.000
1814 H 0.0307 0.0763 0.969 0.000 0.000
1815 H 0.0311 0.0767 0.969 0.000 0.000
1816 C -0.1241 -0.3067 1.058 3.066 0.000
1817 H 0.0307 0.0763 0.969 0.000 0.000
1818 H 0.0310 0.0767 0.969 0.000 0.000
1819 H 0.0313 0.0769 0.969 0.000 0.000
1820 H 0.0310 0.0767 0.969 0.000 0.000
1821 C -0.1242 -0.3069 1.058 3.066 0.000
1822 H 0.0307 0.0764 0.969 0.000 0.000
1823 H 0.0312 0.0768 0.969 0.000 0.000
1824 H 0.0313 0.0770 0.969 0.000 0.000
1825 H 0.0310 0.0767 0.969 0.000 0.000
1826 C -0.1243 -0.3070 1.058 3.066 0.000
1827 H 0.0308 0.0764 0.969 0.000 0.000
1828 H 0.0313 0.0769 0.969 0.000 0.000
1829 H 0.0313 0.0770 0.969 0.000 0.000
1830 H 0.0310 0.0766 0.969 0.000 0.000
1831 C -0.1244 -0.3070 1.058 3.066 0.000
1832 H 0.0308 0.0765 0.969 0.000 0.000
1833 H 0.0313 0.0770 0.969 0.000 0.000
1834 H 0.0313 0.0770 0.969 0.000 0.000
1835 H 0.0309 0.0766 0.969 0.000 0.000
1836 C -0.1244 -0.3071 1.058 3.066 0.000
1837 H 0.0308 0.0765 0.969 0.000 0.000
1838 H 0.0313 0.0770 0.969 0.000 0.000
1839 H 0.0313 0.0770 0.969 0.000 0.000
1840 H 0.0309 0.0766 0.969 0.000 0.000
1841 C -0.1244 -0.3071 1.058 3.066 0.000
1842 H 0.0308 0.0765 0.969 0.000 0.000
1843 H 0.0314 0.0770 0.969 0.000 0.000
1844 H 0.0313 0.0770 0.969 0.000 0.000
1845 H 0.0309 0.0766 0.969 0.000 0.000
1846 C -0.1244 -0.3071 1.058 3.066 0.000
1847 H 0.0309 0.0765 0.969 0.000 0.000
1848 H 0.0314 0.0770 0.969 0.000 0.000
1849 H 0.0313 0.0769 0.969 0.000 0.000
1850 H 0.0309 0.0766 0.969 0.000 0.000
1851 C -0.1244 -0.3070 1.058 3.066 0.000
1852 H 0.0309 0.0765 0.969 0.000 0.000
1853 H 0.0314 0.0770 0.969 0.000 0.000
1854 H 0.0312 0.0769 0.969 0.000 0.000
1855 H 0.0309 0.0765 0.969 0.000 0.000
1856 C -0.1243 -0.3070 1.058 3.066 0.000
1857 H 0.0309 0.0766 0.969 0.000 0.000
1858 H 0.0314 0.0770 0.969 0.000 0.000
1859 H 0.0312 0.0769 0.969 0.000 0.000
1860 H 0.0308 0.0765 0.969 0.000 0.000
1861 C -0.1242 -0.3069 1.058 3.066 0.000
1862 H 0.0309 0.0766 0.969 0.000 0.000
1863 H 0.0314 0.0770 0.969 0.000 0.000
1864 H 0.0311 0.0768 0.969 0.000 0.000
1865 H 0.0308 0.0765 0.969 0.000 0.000
1866 C -0.1241 -0.3067 1.058 3.066 0.000
1867 H 0.0310 0.0767 0.969 0.000 0.000
1868 H 0.0313 0.0770 0.969 0.000 0.000
1869 H 0.0310 0.0767 0.969 0.000 0.000
1870 H 0.0307 0.0764 0.969 0.000 0.000
1871 C -0.1242 -0.3069 1.058 3.066 0.000
1872 H 0.0307 0.0764 0.969 0.000 0.000
1873 H 0.0310 0.0767 0.969 0.000 0.000
1874 H 0.0313 0.0770 0.969 0.000 0.000
1875 H 0.0312 0.0768 0.969 0.000 0.000
1876 C -0.1244 -0.3071 1.058 3.066 0.000
1877 H 0.0308 0.0765 0.969 0.000 0.000
1878 H 0.0311 0.0768 0.969 0.000 0.000
1879 H 0.0313 0.0770 0.969 0.000 0.000
1880 H 0.0311 0.0768 0.969 0.000 0.000
1881 C -0.1245 -0.3072 1.058 3.066 0.000
1882 H 0.0309 0.0765 0.969 0.000 0.000
1883 H 0.0312 0.0769 0.969 0.000 0.000
1884 H 0.0313 0.0770 0.969 0.000 0.000
1885 H 0.0311 0.0768 0.969 0.000 0.000
1886 C -0.1246 -0.3073 1.058 3.067 0.000
1887 H 0.0309 0.0766 0.969 0.000 0.000
1888 H 0.0313 0.0770 0.969 0.000 0.000
1889 H 0.0313 0.0770 0.969 0.000 0.000
1890 H 0.0311 0.0768 0.969 0.000 0.000
1891 C -0.1246 -0.3073 1.058 3.067 0.000
1892 H 0.0309 0.0766 0.969 0.000 0.000
1893 H 0.0313 0.0770 0.969 0.000 0.000
1894 H 0.0313 0.0770 0.969 0.000 0.000
1895 H 0.0311 0.0767 0.969 0.000 0.000
1896 C -0.1246 -0.3073 1.058 3.067 0.000
1897 H 0.0310 0.0766 0.969 0.000 0.000
1898 H 0.0313 0.0770 0.969 0.000 0.000
1899 H 0.0313 0.0769 0.969 0.000 0.000
1900 H 0.0310 0.0767 0.969 0.000 0.000
1901 C -0.1246 -0.3073 1.058 3.067 0.000
1902 H 0.0310 0.0767 0.969 0.000 0.000
1903 H 0.0314 0.0770 0.969 0.000 0.000
1904 H 0.0312 0.0769 0.969 0.000 0.000
1905 H 0.0310 0.0767 0.969 0.000 0.000
1906 C -0.1246 -0.3073 1.058 3.067 0.000
1907 H 0.0310 0.0767 0.969 0.000 0.000
1908 H 0.0314 0.0770 0.969 0.000 0.000
1909 H 0.0312 0.0769 0.969 0.000 0.000
1910 H 0.0310 0.0767 0.969 0.000 0.000
1911 C -0.1245 -0.3072 1.058 3.066 0.000
1912 H 0.0310 0.0767 0.969 0.000 0.000
1913 H 0.0314 0.0771 0.969 0.000 0.000
1914 H 0.0312 0.0768 0.969 0.000 0.000
1915 H 0.0309 0.0766 0.969 0.000 0.000
1916 C -0.1244 -0.3071 1.058 3.066 0.000
1917 H 0.0311 0.0767 0.969 0.000 0.000
1918 H 0.0314 0.0771 0.969 0.000 0.000
1919 H 0.0311 0.0767 0.969 0.000 0.000
1920 H 0.0309 0.0766 0.969 0.000 0.000
1921 C -0.1242 -0.3069 1.058 3.066 0.000
1922 H 0.0311 0.0768 0.969 0.000 0.000
1923 H 0.0314 0.0770 0.969 0.000 0.000
1924 H 0.0309 0.0766 0.969 0.000 0.000
1925 H 0.0308 0.0765 0.969 0.000 0.000
1926 C -0.1243 -0.3070 1.058 3.066 0.000
1927 H 0.0308 0.0764 0.969 0.000 0.000
1928 H 0.0310 0.0766 0.969 0.000 0.000
1929 H 0.0313 0.0770 0.969 0.000 0.000
1930 H 0.0313 0.0769 0.969 0.000 0.000
1931 C -0.1245 -0.3072 1.058 3.066 0.000
1932 H 0.0309 0.0765 0.969 0.000 0.000
1933 H 0.0311 0.0768 0.969 0.000 0.000
1934 H 0.0313 0.0770 0.969 0.000 0.000
1935 H 0.0312 0.0769 0.969 0.000 0.000
1936 C -0.1246 -0.3073 1.058 3.067 0.000
1937 H 0.0309 0.0766 0.969 0.000 0.000
1938 H 0.0312 0.0769 0.969 0.000 0.000
1939 H 0.0313 0.0770 0.969 0.000 0.000
1940 H 0.0312 0.0769 0.969 0.000 0.000
1941 C -0.1247 -0.3074 1.058 3.067 0.000
1942 H 0.0310 0.0767 0.969 0.000 0.000
1943 H 0.0313 0.0769 0.969 0.000 0.000
1944 H 0.0313 0.0769 0.969 0.000 0.000
1945 H 0.0312 0.0769 0.969 0.000 0.000
1946 C -0.1247 -0.3074 1.058 3.067 0.000
1947 H 0.0310 0.0767 0.969 0.000 0.000
1948 H 0.0313 0.0770 0.969 0.000 0.000
1949 H 0.0313 0.0769 0.969 0.000 0.000
1950 H 0.0312 0.0768 0.969 0.000 0.000
1951 C -0.1247 -0.3074 1.058 3.067 0.000
1952 H 0.0310 0.0767 0.969 0.000 0.000
1953 H 0.0313 0.0770 0.969 0.000 0.000
1954 H 0.0312 0.0769 0.969 0.000 0.000
1955 H 0.0311 0.0768 0.969 0.000 0.000
1956 C -0.1247 -0.3074 1.058 3.067 0.000
1957 H 0.0311 0.0767 0.969 0.000 0.000
1958 H 0.0313 0.0770 0.969 0.000 0.000
1959 H 0.0312 0.0769 0.969 0.000 0.000
1960 H 0.0311 0.0768 0.969 0.000 0.000
1961 C -0.1247 -0.3074 1.058 3.067 0.000
1962 H 0.0311 0.0768 0.969 0.000 0.000
1963 H 0.0314 0.0770 0.969 0.000 0.000
1964 H 0.0312 0.0768 0.969 0.000 0.000
1965 H 0.0311 0.0767 0.969 0.000 0.000
1966 C -0.1246 -0.3073 1.058 3.067 0.000
1967 H 0.0311 0.0768 0.969 0.000 0.000
1968 H 0.0314 0.0770 0.969 0.000 0.000
1969 H 0.0311 0.0768 0.969 0.000 0.000
1970 H 0.0310 0.0767 0.969 0.000 0.000
1971 C -0.1245 -0.3072 1.058 3.066 0.000
1972 H 0.0312 0.0768 0.969 0.000 0.000
1973 H 0.0314 0.0771 0.969 0.000 0.000
1974 H 0.0310 0.0767 0.969 0.000 0.000
1975 H 0.0309 0.0766 0.969 0.000 0.000
1976 C -0.1243 -0.3070 1.058 3.066 0.000
1977 H 0.0312 0.0769 0.969 0.000 0.000
1978 H 0.0314 0.0770 0.969 0.000 0.000
1979 H 0.0309 0.0766 0.969 0.000 0.000
1980 H 0.0308 0.0765 0.969 0.000 0.000
1981 C -0.1243 -0.3070 1.058 3.066 0.000
1982 H 0.0308 0.0765 0.969 0.000 0.000
1983 H 0.0309 0.0766 0.969 0.000 0.000
1984 H 0.0313 0.0770 0.969 0.000 0.000
1985 H 0.0313 0.0770 0.969 0.000 0.000
1986 C -0.1246 -0.3073 1.058 3.067 0.000
1987 H 0.0309 0.0766 0.969 0.000 0.000
1988 H 0.0311 0.0768 0.969 0.000 0.000
1989 H 0.0313 0.0770 0.969 0.000 0.000
1990 H 0.0313 0.0770 0.969 0.000 0.000
1991 C -0.1247 -0.3074 1.058 3.067 0.000
1992 H 0.0310 0.0767 0.969 0.000 0.000
1993 H 0.0312 0.0768 0.969 0.000 0.000
1994 H 0.0313 0.0769 0.969 0.000 0.000
1995 H 0.0313 0.0769 0.969 0.000 0.000
1996 C -0.1248 -0.3075 1.058 3.067 0.000
1997 H 0.0310 0.0767 0.969 0.000 0.000
1998 H 0.0312 0.0769 0.969 0.000 0.000
1999 H 0.0313 0.0769 0.969 0.000 0.000
2000 H 0.0312 0.0769 0.969 0.000 0.000
2001 C -0.1248 -0.3075 1.058 3.067 0.000
2002 H 0.0311 0.0767 0.969 0.000 0.000
2003 H 0.0313 0.0770 0.969 0.000 0.000
2004 H 0.0312 0.0769 0.969 0.000 0.000
2005 H 0.0312 0.0769 0.969 0.000 0.000
2006 C -0.1248 -0.3075 1.058 3.067 0.000
2007 H 0.0311 0.0768 0.969 0.000 0.000
2008 H 0.0313 0.0770 0.969 0.000 0.000
2009 H 0.0312 0.0769 0.969 0.000 0.000
2010 H 0.0312 0.0769 0.969 0.000 0.000
2011 C -0.1248 -0.3075 1.058 3.067 0.000
2012 H 0.0311 0.0768 0.969 0.000 0.000
2013 H 0.0313 0.0770 0.969 0.000 0.000
2014 H 0.0312 0.0769 0.969 0.000 0.000
2015 H 0.0312 0.0768 0.969 0.000 0.000
2016 C -0.1248 -0.3075 1.058 3.067 0.000
2017 H 0.0311 0.0768 0.969 0.000 0.000
2018 H 0.0313 0.0770 0.969 0.000 0.000
2019 H 0.0311 0.0768 0.969 0.000 0.000
2020 H 0.0311 0.0768 0.969 0.000 0.000
2021 C -0.1247 -0.3074 1.058 3.067 0.000
2022 H 0.0312 0.0768 0.969 0.000 0.000
2023 H 0.0314 0.0770 0.969 0.000 0.000
2024 H 0.0311 0.0768 0.969 0.000 0.000
2025 H 0.0311 0.0767 0.969 0.000 0.000
2026 C -0.1246 -0.3073 1.058 3.067 0.000
2027 H 0.0312 0.0769 0.969 0.000 0.000
2028 H 0.0314 0.0770 0.969 0.000 0.000
2029 H 0.0310 0.0767 0.969 0.000 0.000
2030 H 0.0310 0.0767 0.969 0.000 0.000
2031 C -0.1243 -0.3070 1.058 3.066 0.000
2032 H 0.0312 0.0769 0.969 0.000 0.000
2033 H 0.0314 0.0770 0.969 0.000 0.000
2034 H 0.0309 0.0765 0.969 0.000 0.000
2035 H 0.0309 0.0765 0.969 0.000 0.000
2036 C -0.1244 -0.3071 1.058 3.066 0.000
2037 H 0.0308 0.0765 0.969 0.000 0.000
2038 H 0.0309 0.0766 0.969 0.000 0.000
2039 H 0.0313 0.0770 0.969 0.000 0.000
2040 H 0.0313 0.0770 0.969 0.000 0.000
2041 C -0.1246 -0.3073 1.058 3.067 0.000
2042 H 0.0309 0.0766 0.969 0.000 0.000
2043 H 0.0311 0.0767 0.969 0.000 0.000
2044 H 0.0313 0.0770 0.969 0.000 0.000
2045 H 0.0313 0.0770 0.969 0.000 0.000
2046 C -0.1247 -0.3074 1.058 3.067 0.000
2047 H 0.0310 0.0767 0.969 0.000 0.000
2048 H 0.0312 0.0768 0.969 0.000 0.000
2049 H 0.0313 0.0769 0.969 0.000 0.000
2050 H 0.0313 0.0770 0.969 0.000 0.000
2051 C -0.1248 -0.3075 1.058 3.067 0.000
2052 H 0.0311 0.0767 0.969 0.000 0.000
2053 H 0.0312 0.0769 0.969 0.000 0.000
2054 H 0.0312 0.0769 0.969 0.000 0.000
2055 H 0.0313 0.0770 0.969 0.000 0.000
2056 C -0.1249 -0.3076 1.058 3.067 0.000
2057 H 0.0311 0.0768 0.969 0.000 0.000
2058 H 0.0313 0.0769 0.969 0.000 0.000
2059 H 0.0312 0.0769 0.969 0.000 0.000
2060 H 0.0313 0.0769 0.969 0.000 0.000
2061 C -0.1249 -0.3076 1.058 3.067 0.000
2062 H 0.0311 0.0768 0.969 0.000 0.000
2063 H 0.0313 0.0770 0.969 0.000 0.000
2064 H 0.0312 0.0769 0.969 0.000 0.000
2065 H 0.0312 0.0769 0.969 0.000 0.000
2066 C -0.1249 -0.3076 1.058 3.067 0.000
2067 H 0.0312 0.0768 0.969 0.000 0.000
2068 H 0.0313 0.0770 0.969 0.000 0.000
2069 H 0.0312 0.0768 0.969 0.000 0.000
2070 H 0.0312 0.0769 0.969 0.000 0.000
2071 C -0.1248 -0.3075 1.058 3.067 0.000
2072 H 0.0312 0.0769 0.969 0.000 0.000
2073 H 0.0313 0.0770 0.969 0.000 0.000
2074 H 0.0311 0.0768 0.969 0.000 0.000
2075 H 0.0312 0.0768 0.969 0.000 0.000
2076 C -0.1247 -0.3074 1.058 3.067 0.000
2077 H 0.0312 0.0769 0.969 0.000 0.000
2078 H 0.0313 0.0770 0.969 0.000 0.000
2079 H 0.0311 0.0767 0.969 0.000 0.000
2080 H 0.0311 0.0768 0.969 0.000 0.000
2081 C -0.1246 -0.3073 1.058 3.067 0.000
2082 H 0.0312 0.0769 0.969 0.000 0.000
2083 H 0.0314 0.0770 0.969 0.000 0.000
2084 H 0.0310 0.0766 0.969 0.000 0.000
2085 H 0.0310 0.0767 0.969 0.000 0.000
2086 C -0.1244 -0.3071 1.058 3.066 0.000
2087 H 0.0313 0.0769 0.969 0.000 0.000
2088 H 0.0314 0.0770 0.969 0.000 0.000
2089 H 0.0309 0.0765 0.969 0.000 0.000
2090 H 0.0309 0.0766 0.969 0.000 0.000
2091 C -0.1244 -0.3071 1.058 3.066 0.000
2092 H 0.0308 0.0765 0.969 0.000 0.000
2093 H 0.0309 0.0766 0.969 0.000 0.000
2094 H 0.0313 0.0770 0.969 0.000 0.000
2095 H 0.0314 0.0770 0.969 0.000 0.000
2096 C -0.1246 -0.3073 1.058 3.067 0.000
2097 H 0.0310 0.0766 0.969 0.000 0.000
2098 H 0.0310 0.0767 0.969 0.000 0.000
2099 H 0.0313 0.0769 0.969 0.000 0.000
2100 H 0.0313 0.0770 0.969 0.000 0.000
2101 C -0.1247 -0.3074 1.058 3.067 0.000
2102 H 0.0310 0.0767 0.969 0.000 0.000
2103 H 0.0311 0.0768 0.969 0.000 0.000
2104 H 0.0312 0.0769 0.969 0.000 0.000
2105 H 0.0313 0.0770 0.969 0.000 0.000
2106 C -0.1248 -0.3075 1.058 3.067 0.000
2107 H 0.0311 0.0768 0.969 0.000 0.000
2108 H 0.0312 0.0769 0.969 0.000 0.000
2109 H 0.0312 0.0769 0.969 0.000 0.000
2110 H 0.0313 0.0770 0.969 0.000 0.000
2111 C -0.1249 -0.3076 1.058 3.067 0.000
2112 H 0.0311 0.0768 0.969 0.000 0.000
2113 H 0.0312 0.0769 0.969 0.000 0.000
2114 H 0.0312 0.0769 0.969 0.000 0.000
2115 H 0.0313 0.0770 0.969 0.000 0.000
2116 C -0.1249 -0.3076 1.058 3.067 0.000
2117 H 0.0312 0.0768 0.969 0.000 0.000
2118 H 0.0313 0.0769 0.969 0.000 0.000
2119 H 0.0312 0.0768 0.969 0.000 0.000
2120 H 0.0313 0.0769 0.969 0.000 0.000
2121 C -0.1249 -0.3076 1.058 3.067 0.000
2122 H 0.0312 0.0769 0.969 0.000 0.000
2123 H 0.0313 0.0770 0.969 0.000 0.000
2124 H 0.0311 0.0768 0.969 0.000 0.000
2125 H 0.0312 0.0769 0.969 0.000 0.000
2126 C -0.1248 -0.3075 1.058 3.067 0.000
2127 H 0.0312 0.0769 0.969 0.000 0.000
2128 H 0.0313 0.0770 0.969 0.000 0.000
2129 H 0.0311 0.0768 0.969 0.000 0.000
2130 H 0.0312 0.0769 0.969 0.000 0.000
2131 C -0.1247 -0.3074 1.058 3.067 0.000
2132 H 0.0312 0.0769 0.969 0.000 0.000
2133 H 0.0313 0.0770 0.969 0.000 0.000
2134 H 0.0310 0.0767 0.969 0.000 0.000
2135 H 0.0311 0.0768 0.969 0.000 0.000
2136 C -0.1246 -0.3073 1.058 3.067 0.000
2137 H 0.0313 0.0769 0.969 0.000 0.000
2138 H 0.0313 0.0770 0.969 0.000 0.000
2139 H 0.0310 0.0766 0.969 0.000 0.000
2140 H 0.0310 0.0767 0.969 0.000 0.000
2141 C -0.1244 -0.3071 1.058 3.066 0.000
2142 H 0.0313 0.0770 0.969 0.000 0.000
2143 H 0.0314 0.0770 0.969 0.000 0.000
2144 H 0.0308 0.0765 0.969 0.000 0.000
2145 H 0.0309 0.0766 0.969 0.000 0.000
2146 C -0.1244 -0.3071 1.058 3.066 0.000
2147 H 0.0309 0.0765 0.969 0.000 0.000
2148 H 0.0309 0.0766 0.969 0.000 0.000
2149 H 0.0313 0.0769 0.969 0.000 0.000
2150 H 0.0314 0.0770 0.969 0.000 0.000
2151 C -0.1246 -0.3073 1.058 3.067 0.000
2152 H 0.0310 0.0767 0.969 0.000 0.000
2153 H 0.0310 0.0767 0.969 0.000 0.000
2154 H 0.0312 0.0769 0.969 0.000 0.000
2155 H 0.0314 0.0770 0.969 0.000 0.000
2156 C -0.1247 -0.3074 1.058 3.067 0.000
2157 H 0.0311 0.0767 0.969 0.000 0.000
2158 H 0.0311 0.0768 0.969 0.000 0.000
2159 H 0.0312 0.0769 0.969 0.000 0.000
2160 H 0.0313 0.0770 0.969 0.000 0.000
2161 C -0.1248 -0.3075 1.058 3.067 0.000
2162 H 0.0311 0.0768 0.969 0.000 0.000
2163 H 0.0312 0.0768 0.969 0.000 0.000
2164 H 0.0312 0.0769 0.969 0.000 0.000
2165 H 0.0313 0.0770 0.969 0.000 0.000
2166 C -0.1249 -0.3076 1.058 3.067 0.000
2167 H 0.0312 0.0768 0.969 0.000 0.000
2168 H 0.0312 0.0769 0.969 0.000 0.000
2169 H 0.0312 0.0768 0.969 0.000 0.000
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5800 H 0.0309 0.0766 0.969 0.000 0.000
5801 C -0.1243 -0.3070 1.058 3.066 0.000
5802 H 0.0314 0.0770 0.969 0.000 0.000
5803 H 0.0308 0.0765 0.969 0.000 0.000
5804 H 0.0313 0.0769 0.969 0.000 0.000
5805 H 0.0309 0.0766 0.969 0.000 0.000
5806 C -0.1243 -0.3070 1.058 3.066 0.000
5807 H 0.0314 0.0771 0.969 0.000 0.000
5808 H 0.0308 0.0765 0.969 0.000 0.000
5809 H 0.0312 0.0769 0.969 0.000 0.000
5810 H 0.0309 0.0766 0.969 0.000 0.000
5811 C -0.1243 -0.3069 1.058 3.066 0.000
5812 H 0.0314 0.0771 0.969 0.000 0.000
5813 H 0.0308 0.0765 0.969 0.000 0.000
5814 H 0.0312 0.0769 0.969 0.000 0.000
5815 H 0.0309 0.0765 0.969 0.000 0.000
5816 C -0.1242 -0.3069 1.058 3.066 0.000
5817 H 0.0314 0.0770 0.969 0.000 0.000
5818 H 0.0308 0.0765 0.969 0.000 0.000
5819 H 0.0312 0.0768 0.969 0.000 0.000
5820 H 0.0308 0.0765 0.969 0.000 0.000
5821 C -0.1242 -0.3068 1.058 3.066 0.000
5822 H 0.0314 0.0770 0.969 0.000 0.000
5823 H 0.0309 0.0766 0.969 0.000 0.000
5824 H 0.0311 0.0767 0.969 0.000 0.000
5825 H 0.0308 0.0765 0.969 0.000 0.000
5826 C -0.1240 -0.3066 1.058 3.066 0.000
5827 H 0.0313 0.0770 0.969 0.000 0.000
5828 H 0.0310 0.0766 0.969 0.000 0.000
5829 H 0.0310 0.0766 0.969 0.000 0.000
5830 H 0.0307 0.0764 0.969 0.000 0.000
5831 C -0.1240 -0.3066 1.058 3.066 0.000
5832 H 0.0311 0.0767 0.969 0.000 0.000
5833 H 0.0306 0.0763 0.969 0.000 0.000
5834 H 0.0312 0.0769 0.969 0.000 0.000
5835 H 0.0310 0.0767 0.969 0.000 0.000
5836 C -0.1241 -0.3068 1.058 3.066 0.000
5837 H 0.0312 0.0769 0.969 0.000 0.000
5838 H 0.0307 0.0763 0.969 0.000 0.000
5839 H 0.0312 0.0769 0.969 0.000 0.000
5840 H 0.0310 0.0767 0.969 0.000 0.000
5841 C -0.1242 -0.3069 1.058 3.066 0.000
5842 H 0.0313 0.0769 0.969 0.000 0.000
5843 H 0.0307 0.0764 0.969 0.000 0.000
5844 H 0.0312 0.0769 0.969 0.000 0.000
5845 H 0.0310 0.0766 0.969 0.000 0.000
5846 C -0.1242 -0.3069 1.058 3.066 0.000
5847 H 0.0313 0.0770 0.969 0.000 0.000
5848 H 0.0307 0.0764 0.969 0.000 0.000
5849 H 0.0312 0.0769 0.969 0.000 0.000
5850 H 0.0309 0.0766 0.969 0.000 0.000
Hirshfeld charges for QMDFF written to <charges>
Loewdin charges n(s) n(p) n(d)
1 C -0.1326 0.973 3.159 0.000
2 H 0.0329 0.967 0.000 0.000
3 H 0.0332 0.967 0.000 0.000
4 H 0.0332 0.967 0.000 0.000
5 H 0.0332 0.967 0.000 0.000
6 C -0.1327 0.973 3.159 0.000
7 H 0.0329 0.967 0.000 0.000
8 H 0.0333 0.967 0.000 0.000
9 H 0.0332 0.967 0.000 0.000
10 H 0.0332 0.967 0.000 0.000
11 C -0.1327 0.973 3.159 0.000
12 H 0.0329 0.967 0.000 0.000
13 H 0.0334 0.967 0.000 0.000
14 H 0.0332 0.967 0.000 0.000
15 H 0.0332 0.967 0.000 0.000
16 C -0.1328 0.974 3.159 0.000
17 H 0.0329 0.967 0.000 0.000
18 H 0.0334 0.967 0.000 0.000
19 H 0.0332 0.967 0.000 0.000
20 H 0.0332 0.967 0.000 0.000
21 C -0.1328 0.974 3.159 0.000
22 H 0.0329 0.967 0.000 0.000
23 H 0.0334 0.967 0.000 0.000
24 H 0.0332 0.967 0.000 0.000
25 H 0.0332 0.967 0.000 0.000
26 C -0.1328 0.974 3.159 0.000
27 H 0.0329 0.967 0.000 0.000
28 H 0.0334 0.967 0.000 0.000
29 H 0.0332 0.967 0.000 0.000
30 H 0.0332 0.967 0.000 0.000
31 C -0.1328 0.974 3.159 0.000
32 H 0.0329 0.967 0.000 0.000
33 H 0.0335 0.967 0.000 0.000
34 H 0.0332 0.967 0.000 0.000
35 H 0.0332 0.967 0.000 0.000
36 C -0.1328 0.974 3.159 0.000
37 H 0.0330 0.967 0.000 0.000
38 H 0.0335 0.967 0.000 0.000
39 H 0.0332 0.967 0.000 0.000
40 H 0.0332 0.967 0.000 0.000
41 C -0.1327 0.973 3.159 0.000
42 H 0.0330 0.967 0.000 0.000
43 H 0.0334 0.967 0.000 0.000
44 H 0.0332 0.967 0.000 0.000
45 H 0.0331 0.967 0.000 0.000
46 C -0.1327 0.973 3.159 0.000
47 H 0.0330 0.967 0.000 0.000
48 H 0.0334 0.967 0.000 0.000
49 H 0.0331 0.967 0.000 0.000
50 H 0.0331 0.967 0.000 0.000
51 C -0.1326 0.973 3.159 0.000
52 H 0.0331 0.967 0.000 0.000
53 H 0.0334 0.967 0.000 0.000
54 H 0.0331 0.967 0.000 0.000
55 H 0.0331 0.967 0.000 0.000
56 C -0.1327 0.973 3.159 0.000
57 H 0.0329 0.967 0.000 0.000
58 H 0.0332 0.967 0.000 0.000
59 H 0.0332 0.967 0.000 0.000
60 H 0.0333 0.967 0.000 0.000
61 C -0.1328 0.974 3.159 0.000
62 H 0.0329 0.967 0.000 0.000
63 H 0.0333 0.967 0.000 0.000
64 H 0.0332 0.967 0.000 0.000
65 H 0.0333 0.967 0.000 0.000
66 C -0.1329 0.974 3.159 0.000
67 H 0.0329 0.967 0.000 0.000
68 H 0.0334 0.967 0.000 0.000
69 H 0.0332 0.967 0.000 0.000
70 H 0.0333 0.967 0.000 0.000
71 C -0.1329 0.974 3.159 0.000
72 H 0.0330 0.967 0.000 0.000
73 H 0.0334 0.967 0.000 0.000
74 H 0.0332 0.967 0.000 0.000
75 H 0.0333 0.967 0.000 0.000
76 C -0.1329 0.974 3.159 0.000
77 H 0.0330 0.967 0.000 0.000
78 H 0.0335 0.967 0.000 0.000
79 H 0.0332 0.967 0.000 0.000
80 H 0.0333 0.967 0.000 0.000
81 C -0.1329 0.974 3.159 0.000
82 H 0.0330 0.967 0.000 0.000
83 H 0.0335 0.967 0.000 0.000
84 H 0.0332 0.967 0.000 0.000
85 H 0.0333 0.967 0.000 0.000
86 C -0.1329 0.974 3.159 0.000
87 H 0.0330 0.967 0.000 0.000
88 H 0.0335 0.967 0.000 0.000
89 H 0.0332 0.967 0.000 0.000
90 H 0.0333 0.967 0.000 0.000
91 C -0.1329 0.974 3.159 0.000
92 H 0.0330 0.967 0.000 0.000
93 H 0.0335 0.967 0.000 0.000
94 H 0.0331 0.967 0.000 0.000
95 H 0.0333 0.967 0.000 0.000
96 C -0.1329 0.974 3.159 0.000
97 H 0.0330 0.967 0.000 0.000
98 H 0.0335 0.967 0.000 0.000
99 H 0.0331 0.967 0.000 0.000
100 H 0.0332 0.967 0.000 0.000
101 C -0.1328 0.974 3.159 0.000
102 H 0.0331 0.967 0.000 0.000
103 H 0.0335 0.967 0.000 0.000
104 H 0.0331 0.967 0.000 0.000
105 H 0.0332 0.967 0.000 0.000
106 C -0.1327 0.973 3.159 0.000
107 H 0.0331 0.967 0.000 0.000
108 H 0.0334 0.967 0.000 0.000
109 H 0.0330 0.967 0.000 0.000
110 H 0.0331 0.967 0.000 0.000
111 C -0.1327 0.973 3.159 0.000
112 H 0.0329 0.967 0.000 0.000
113 H 0.0332 0.967 0.000 0.000
114 H 0.0332 0.967 0.000 0.000
115 H 0.0334 0.967 0.000 0.000
116 C -0.1329 0.974 3.159 0.000
117 H 0.0329 0.967 0.000 0.000
118 H 0.0333 0.967 0.000 0.000
119 H 0.0332 0.967 0.000 0.000
120 H 0.0334 0.967 0.000 0.000
121 C -0.1329 0.974 3.159 0.000
122 H 0.0330 0.967 0.000 0.000
123 H 0.0334 0.967 0.000 0.000
124 H 0.0332 0.967 0.000 0.000
125 H 0.0334 0.967 0.000 0.000
126 C -0.1330 0.974 3.159 0.000
127 H 0.0330 0.967 0.000 0.000
128 H 0.0334 0.967 0.000 0.000
129 H 0.0332 0.967 0.000 0.000
130 H 0.0334 0.967 0.000 0.000
131 C -0.1330 0.974 3.159 0.000
132 H 0.0330 0.967 0.000 0.000
133 H 0.0335 0.967 0.000 0.000
134 H 0.0331 0.967 0.000 0.000
135 H 0.0334 0.967 0.000 0.000
136 C -0.1330 0.974 3.159 0.000
137 H 0.0330 0.967 0.000 0.000
138 H 0.0335 0.967 0.000 0.000
139 H 0.0331 0.967 0.000 0.000
140 H 0.0334 0.967 0.000 0.000
141 C -0.1330 0.974 3.159 0.000
142 H 0.0330 0.967 0.000 0.000
143 H 0.0335 0.967 0.000 0.000
144 H 0.0331 0.967 0.000 0.000
145 H 0.0334 0.967 0.000 0.000
146 C -0.1330 0.974 3.159 0.000
147 H 0.0330 0.967 0.000 0.000
148 H 0.0335 0.967 0.000 0.000
149 H 0.0331 0.967 0.000 0.000
150 H 0.0333 0.967 0.000 0.000
151 C -0.1329 0.974 3.159 0.000
152 H 0.0331 0.967 0.000 0.000
153 H 0.0335 0.967 0.000 0.000
154 H 0.0331 0.967 0.000 0.000
155 H 0.0333 0.967 0.000 0.000
156 C -0.1329 0.974 3.159 0.000
157 H 0.0331 0.967 0.000 0.000
158 H 0.0335 0.967 0.000 0.000
159 H 0.0330 0.967 0.000 0.000
160 H 0.0332 0.967 0.000 0.000
161 C -0.1327 0.973 3.159 0.000
162 H 0.0332 0.967 0.000 0.000
163 H 0.0334 0.967 0.000 0.000
164 H 0.0330 0.967 0.000 0.000
165 H 0.0331 0.967 0.000 0.000
166 C -0.1328 0.974 3.159 0.000
167 H 0.0329 0.967 0.000 0.000
168 H 0.0332 0.967 0.000 0.000
169 H 0.0332 0.967 0.000 0.000
170 H 0.0334 0.967 0.000 0.000
171 C -0.1329 0.974 3.159 0.000
172 H 0.0330 0.967 0.000 0.000
173 H 0.0333 0.967 0.000 0.000
174 H 0.0332 0.967 0.000 0.000
175 H 0.0334 0.967 0.000 0.000
176 C -0.1330 0.974 3.159 0.000
177 H 0.0330 0.967 0.000 0.000
178 H 0.0334 0.967 0.000 0.000
179 H 0.0332 0.967 0.000 0.000
180 H 0.0334 0.967 0.000 0.000
181 C -0.1330 0.974 3.159 0.000
182 H 0.0330 0.967 0.000 0.000
183 H 0.0334 0.967 0.000 0.000
184 H 0.0331 0.967 0.000 0.000
185 H 0.0334 0.967 0.000 0.000
186 C -0.1330 0.974 3.159 0.000
187 H 0.0330 0.967 0.000 0.000
188 H 0.0335 0.967 0.000 0.000
189 H 0.0331 0.967 0.000 0.000
190 H 0.0334 0.967 0.000 0.000
191 C -0.1331 0.974 3.159 0.000
192 H 0.0330 0.967 0.000 0.000
193 H 0.0335 0.967 0.000 0.000
194 H 0.0331 0.967 0.000 0.000
195 H 0.0334 0.967 0.000 0.000
196 C -0.1330 0.974 3.159 0.000
197 H 0.0331 0.967 0.000 0.000
198 H 0.0335 0.967 0.000 0.000
199 H 0.0331 0.967 0.000 0.000
200 H 0.0334 0.967 0.000 0.000
201 C -0.1330 0.974 3.159 0.000
202 H 0.0331 0.967 0.000 0.000
203 H 0.0335 0.967 0.000 0.000
204 H 0.0331 0.967 0.000 0.000
205 H 0.0334 0.967 0.000 0.000
206 C -0.1330 0.974 3.159 0.000
207 H 0.0331 0.967 0.000 0.000
208 H 0.0335 0.967 0.000 0.000
209 H 0.0330 0.967 0.000 0.000
210 H 0.0333 0.967 0.000 0.000
211 C -0.1329 0.974 3.159 0.000
212 H 0.0331 0.967 0.000 0.000
213 H 0.0335 0.967 0.000 0.000
214 H 0.0330 0.967 0.000 0.000
215 H 0.0333 0.967 0.000 0.000
216 C -0.1328 0.974 3.159 0.000
217 H 0.0332 0.967 0.000 0.000
218 H 0.0335 0.967 0.000 0.000
219 H 0.0330 0.967 0.000 0.000
220 H 0.0332 0.967 0.000 0.000
221 C -0.1328 0.974 3.159 0.000
222 H 0.0329 0.967 0.000 0.000
223 H 0.0332 0.967 0.000 0.000
224 H 0.0332 0.967 0.000 0.000
225 H 0.0334 0.967 0.000 0.000
226 C -0.1329 0.974 3.159 0.000
227 H 0.0330 0.967 0.000 0.000
228 H 0.0333 0.967 0.000 0.000
229 H 0.0332 0.967 0.000 0.000
230 H 0.0335 0.967 0.000 0.000
231 C -0.1330 0.974 3.159 0.000
232 H 0.0330 0.967 0.000 0.000
233 H 0.0334 0.967 0.000 0.000
234 H 0.0331 0.967 0.000 0.000
235 H 0.0335 0.967 0.000 0.000
236 C -0.1330 0.974 3.159 0.000
237 H 0.0330 0.967 0.000 0.000
238 H 0.0334 0.967 0.000 0.000
239 H 0.0331 0.967 0.000 0.000
240 H 0.0335 0.967 0.000 0.000
241 C -0.1331 0.974 3.159 0.000
242 H 0.0330 0.967 0.000 0.000
243 H 0.0335 0.967 0.000 0.000
244 H 0.0331 0.967 0.000 0.000
245 H 0.0335 0.967 0.000 0.000
246 C -0.1331 0.974 3.159 0.000
247 H 0.0331 0.967 0.000 0.000
248 H 0.0335 0.967 0.000 0.000
249 H 0.0331 0.967 0.000 0.000
250 H 0.0334 0.967 0.000 0.000
251 C -0.1331 0.974 3.159 0.000
252 H 0.0331 0.967 0.000 0.000
253 H 0.0335 0.967 0.000 0.000
254 H 0.0331 0.967 0.000 0.000
255 H 0.0334 0.967 0.000 0.000
256 C -0.1330 0.974 3.159 0.000
257 H 0.0331 0.967 0.000 0.000
258 H 0.0335 0.967 0.000 0.000
259 H 0.0331 0.967 0.000 0.000
260 H 0.0334 0.967 0.000 0.000
261 C -0.1330 0.974 3.159 0.000
262 H 0.0331 0.967 0.000 0.000
263 H 0.0335 0.967 0.000 0.000
264 H 0.0330 0.967 0.000 0.000
265 H 0.0334 0.967 0.000 0.000
266 C -0.1329 0.974 3.159 0.000
267 H 0.0332 0.967 0.000 0.000
268 H 0.0335 0.967 0.000 0.000
269 H 0.0330 0.967 0.000 0.000
270 H 0.0333 0.967 0.000 0.000
271 C -0.1328 0.974 3.159 0.000
272 H 0.0332 0.967 0.000 0.000
273 H 0.0335 0.967 0.000 0.000
274 H 0.0329 0.967 0.000 0.000
275 H 0.0332 0.967 0.000 0.000
276 C -0.1328 0.974 3.159 0.000
277 H 0.0329 0.967 0.000 0.000
278 H 0.0332 0.967 0.000 0.000
279 H 0.0332 0.967 0.000 0.000
280 H 0.0334 0.967 0.000 0.000
281 C -0.1329 0.974 3.159 0.000
282 H 0.0330 0.967 0.000 0.000
283 H 0.0333 0.967 0.000 0.000
284 H 0.0332 0.967 0.000 0.000
285 H 0.0335 0.967 0.000 0.000
286 C -0.1330 0.974 3.159 0.000
287 H 0.0330 0.967 0.000 0.000
288 H 0.0334 0.967 0.000 0.000
289 H 0.0331 0.967 0.000 0.000
290 H 0.0335 0.967 0.000 0.000
291 C -0.1331 0.974 3.159 0.000
292 H 0.0330 0.967 0.000 0.000
293 H 0.0334 0.967 0.000 0.000
294 H 0.0331 0.967 0.000 0.000
295 H 0.0335 0.967 0.000 0.000
296 C -0.1331 0.974 3.159 0.000
297 H 0.0331 0.967 0.000 0.000
298 H 0.0334 0.967 0.000 0.000
299 H 0.0331 0.967 0.000 0.000
300 H 0.0335 0.967 0.000 0.000
301 C -0.1331 0.974 3.159 0.000
302 H 0.0331 0.967 0.000 0.000
303 H 0.0335 0.967 0.000 0.000
304 H 0.0331 0.967 0.000 0.000
305 H 0.0335 0.967 0.000 0.000
306 C -0.1331 0.974 3.159 0.000
307 H 0.0331 0.967 0.000 0.000
308 H 0.0335 0.967 0.000 0.000
309 H 0.0331 0.967 0.000 0.000
310 H 0.0334 0.967 0.000 0.000
311 C -0.1331 0.974 3.159 0.000
312 H 0.0331 0.967 0.000 0.000
313 H 0.0335 0.967 0.000 0.000
314 H 0.0330 0.967 0.000 0.000
315 H 0.0334 0.967 0.000 0.000
316 C -0.1330 0.974 3.159 0.000
317 H 0.0331 0.967 0.000 0.000
318 H 0.0335 0.967 0.000 0.000
319 H 0.0330 0.967 0.000 0.000
320 H 0.0334 0.967 0.000 0.000
321 C -0.1329 0.974 3.159 0.000
322 H 0.0332 0.967 0.000 0.000
323 H 0.0335 0.967 0.000 0.000
324 H 0.0330 0.967 0.000 0.000
325 H 0.0333 0.967 0.000 0.000
326 C -0.1328 0.974 3.159 0.000
327 H 0.0332 0.967 0.000 0.000
328 H 0.0334 0.967 0.000 0.000
329 H 0.0329 0.967 0.000 0.000
330 H 0.0332 0.967 0.000 0.000
331 C -0.1328 0.974 3.159 0.000
332 H 0.0329 0.967 0.000 0.000
333 H 0.0332 0.967 0.000 0.000
334 H 0.0332 0.967 0.000 0.000
335 H 0.0335 0.967 0.000 0.000
336 C -0.1329 0.974 3.159 0.000
337 H 0.0330 0.967 0.000 0.000
338 H 0.0333 0.967 0.000 0.000
339 H 0.0332 0.967 0.000 0.000
340 H 0.0335 0.967 0.000 0.000
341 C -0.1330 0.974 3.159 0.000
342 H 0.0330 0.967 0.000 0.000
343 H 0.0334 0.967 0.000 0.000
344 H 0.0331 0.967 0.000 0.000
345 H 0.0335 0.967 0.000 0.000
346 C -0.1330 0.974 3.159 0.000
347 H 0.0331 0.967 0.000 0.000
348 H 0.0334 0.967 0.000 0.000
349 H 0.0331 0.967 0.000 0.000
350 H 0.0335 0.967 0.000 0.000
351 C -0.1331 0.974 3.159 0.000
352 H 0.0331 0.967 0.000 0.000
353 H 0.0334 0.967 0.000 0.000
354 H 0.0331 0.967 0.000 0.000
355 H 0.0335 0.967 0.000 0.000
356 C -0.1331 0.974 3.159 0.000
357 H 0.0331 0.967 0.000 0.000
358 H 0.0334 0.967 0.000 0.000
359 H 0.0331 0.967 0.000 0.000
360 H 0.0335 0.967 0.000 0.000
361 C -0.1331 0.974 3.159 0.000
362 H 0.0331 0.967 0.000 0.000
363 H 0.0335 0.967 0.000 0.000
364 H 0.0330 0.967 0.000 0.000
365 H 0.0335 0.967 0.000 0.000
366 C -0.1330 0.974 3.159 0.000
367 H 0.0331 0.967 0.000 0.000
368 H 0.0335 0.967 0.000 0.000
369 H 0.0330 0.967 0.000 0.000
370 H 0.0334 0.967 0.000 0.000
371 C -0.1330 0.974 3.159 0.000
372 H 0.0331 0.967 0.000 0.000
373 H 0.0335 0.967 0.000 0.000
374 H 0.0330 0.967 0.000 0.000
375 H 0.0334 0.967 0.000 0.000
376 C -0.1329 0.974 3.159 0.000
377 H 0.0332 0.967 0.000 0.000
378 H 0.0335 0.967 0.000 0.000
379 H 0.0330 0.967 0.000 0.000
380 H 0.0333 0.967 0.000 0.000
381 C -0.1328 0.974 3.159 0.000
382 H 0.0332 0.967 0.000 0.000
383 H 0.0334 0.967 0.000 0.000
384 H 0.0329 0.967 0.000 0.000
385 H 0.0332 0.967 0.000 0.000
386 C -0.1328 0.974 3.159 0.000
387 H 0.0330 0.967 0.000 0.000
388 H 0.0332 0.967 0.000 0.000
389 H 0.0332 0.967 0.000 0.000
390 H 0.0335 0.967 0.000 0.000
391 C -0.1329 0.974 3.159 0.000
392 H 0.0330 0.967 0.000 0.000
393 H 0.0333 0.967 0.000 0.000
394 H 0.0331 0.967 0.000 0.000
395 H 0.0335 0.967 0.000 0.000
396 C -0.1330 0.974 3.159 0.000
397 H 0.0330 0.967 0.000 0.000
398 H 0.0333 0.967 0.000 0.000
399 H 0.0331 0.967 0.000 0.000
400 H 0.0335 0.967 0.000 0.000
401 C -0.1330 0.974 3.159 0.000
402 H 0.0331 0.967 0.000 0.000
403 H 0.0334 0.967 0.000 0.000
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