atom	$q_{k} (N + 1)$	$q_{k} (N)$	$q_{k} (N - 1)$	$f_{k}^{+}$	$f_{k}^{-}$	$Δ f_{k} (r)$
1 C	−0.150079	−0.168827	−0.186024	0.018748	0.017197	0.001551
2 C	−0.102883	−0.104888	−0.121603	0.002005	0.016715	−0.01471
3 C	−0.093009	−0.078401	−0.043653	−0.014608	−0.034748	0.02014
4 C	−0.140646	−0.152102	−0.173683	0.011456	0.021581	−0.010125
5 C	−0.16942	−0.184597	−0.200968	0.015177	0.016371	−0.001194
6 C	0.144891	0.14186	0.138651	0.003031	0.003209	−0.000178
7 H	0.177388	0.137516	0.078893	0.039872	0.058623	−0.018751
8 H	0.20338	0.183871	0.151664	0.019509	0.032207	−0.012698
9 H	0.190888	0.169664	0.129557	0.021224	0.040107	−0.018883
10 H	0.17332	0.135778	0.079674	0.037542	0.056104	−0.018562
11 H	−0.520544	−0.518746	−0.516763	−0.001798	−0.001983	0.000185
12 H	0.185442	0.165257	0.13844	0.020185	0.026817	−0.006632
13 H	0.199869	0.174764	0.142628	0.025105	0.032136	−0.007031
14 H	0.183789	0.163624	0.137009	0.020165	0.026615	−0.00645
15 S	1.007398	0.874407	1.044639	0.132991	−0.170232	0.303223
16 O	−0.379784	−0.411896	−0.539994	0.032112	0.128098	−0.095986
17 O	−0.431687	−0.514955	−0.63517	0.083268	0.120215	−0.036947
18 N	−0.600684	−0.627454	−0.630237	0.02677	0.002783	0.023987
19 N	−0.405071	−0.445595	−0.47315	0.040524	0.027555	0.012969
20 C	0.602502	0.597201	0.573459	0.005301	0.023742	−0.018441
21 C	−0.199144	−0.146279	−0.121506	−0.052865	−0.024773	−0.028092
22 C	−0.287473	−0.263408	−0.255647	−0.024065	−0.007761	−0.016304
23 C	−0.281742	−0.269931	−0.262299	−0.011811	−0.007632	−0.004179
24 C	−0.271995	−0.25433	−0.245594	−0.017665	−0.008736	−0.008929
25 C	−0.182313	−0.13274	−0.115644	−0.049573	−0.017096	−0.032477
26 C	−0.301477	−0.290959	−0.288016	−0.010518	−0.002943	−0.007575
27 H	0.26104	0.199071	0.194955	0.061969	0.004116	0.057853
28 H	0.171978	0.137061	0.114651	0.034917	0.02241	0.012507
29 H	0.152315	0.133087	0.125846	0.019228	0.007241	0.011987
30 H	0.156066	0.140432	0.128276	0.015634	0.012156	0.003478
31 H	0.212435	0.154515	0.124801	0.05792	0.029714	0.028206
32 H	0.175097	0.121856	0.104057	0.053241	0.017799	0.035442
33 H	0.17752	0.129562	0.105664	0.047958	0.023898	0.02406