Atoms	$q_{k} (N + 1)$	$q_{k} (N)$	$q_{k} (N - 1)$	$f_{k}^{+}$	$f_{k}^{-}$	$Δ f_{k} (r)$
1 C	0.000159	0.201174	0.002854	−0.201015	0.19832	−0.399335
2 C	0.000177	0.213238	−0.01079	−0.213061	0.224028	−0.437089
3 C	0.000072	−0.103641	0.002811	0.103713	−0.106452	0.210165
4 C	−0.00012	−0.059883	0.005026	0.059763	−0.064909	0.124672
5 C	0.000076	0.24498	0.025816	−0.244904	0.219164	−0.464068
6 C	−0.000144	−0.098763	−0.002766	0.098619	−0.095997	0.194616
7 C	−0.003025	0.438514	0.037742	−0.441539	0.400772	−0.842311
8 H	−0.000003	0.125271	0.001594	−0.125274	0.123677	−0.248951
9 H	0.000004	0.136708	0.002659	−0.136704	0.134049	−0.270753
10 H	0.000011	0.130812	0.002287	−0.130801	0.128525	−0.259326
11 N	−0.000007	0.122976	0.214432	−0.122983	−0.091456	−0.031527
12 O	−0.000051	−0.283161	0.109898	0.28311	−0.393059	0.676169
13 O	0.000062	−0.277938	0.348559	0.278	−0.626497	0.904497
14 N	−0.002343	−0.553817	0.002081	0.551474	−0.555898	1.107372
15 H	−0.000148	0.304884	−0.000082	−0.305032	0.304966	−0.609998
16 N	0.000304	−0.57007	−0.006139	0.570374	−0.563931	1.134305
17 H	0.001287	0.292721	−0.000124	−0.291434	0.292845	−0.584279
18 C	−0.003449	−0.075768	0.044967	0.072319	−0.120735	0.193054
19 C	0.011725	−0.149869	−0.012773	0.161594	−0.137096	0.29869
20 C	0.003174	0.329086	0.015824	−0.325912	0.313262	−0.639174
21 C	0.008584	0.089935	−0.02827	−0.081351	0.118205	−0.199556
22 C	−0.00875	−0.158369	0.065135	0.149619	−0.223504	0.373123
23 C	0.012632	−0.089032	−0.024583	0.101664	−0.064449	0.166113
24 C	−0.007039	−0.089971	0.145497	0.082932	−0.235468	0.3184
25 C	0.008277	−0.030399	−0.00601	0.038676	−0.024389	0.063065
26 C	0.03758	0.571332	0.017502	−0.533752	0.55383	−1.087582
27 C	0.12133	0.273712	0.003994	−0.152382	0.269718	−0.4221
28 C	0.00127	−0.050351	−0.023246	0.051621	−0.027105	0.078726
29 C	0.002477	0.407172	0.042773	−0.404695	0.364399	−0.769094
30 H	0.000166	0.110814	−0.002221	−0.110648	0.113035	−0.223683
31 H	−0.000446	0.120047	0.000392	−0.120493	0.119655	−0.240148
32 H	0.000336	0.11104	−0.002949	−0.110704	0.113989	−0.224693
33 H	−0.000523	0.104827	0.000819	−0.10535	0.104008	−0.209358
34 H	0.000454	0.143843	−0.006505	−0.143389	0.150348	−0.293737
35 O	0.013162	−0.534604	0.033759	0.547766	−0.568363	1.116129
36 N	0.531004	−0.422971	−0.011664	0.953975	−0.411307	1.365282
37 O	0.239851	−0.385651	0.006784	0.625502	−0.392435	1.017937
38 O	0.03187	−0.538825	0.00492	0.570695	−0.543745	1.11444