SELECT * FROM kittyscat_results WHERE version= 2 AND thetype='1' ORDER BY atom_number,charge
atom	Z	a1	a2	a3	a4	a5	b1	b2	b3	b4	b5	c	RMSE
H	1	0.129	0.036	0.127	0.236	0	37.737	0.553	3.772	13.518	0	0	0.001
H-1	1	-37.647	-4.391	0.351	-13.954	0	1537.902	177.243	5.666	553.026	0	0	0.013
He	2	0.078	0.04	0.125	0.174	0	19.191	0.309	2.053	6.989	0	0	0
Li	3	1.39	0.119	0.394	1.379	0	117.035	0.588	6.083	36.687	0	0	0.003
Li1+	3	23.445	0.3	1.344	6.07	0	697.333	1.661	26.504	160.375	0	0	0.017
Be	4	1.065	0.118	0.439	1.428	0	66.144	0.461	4.485	21.589	0	0	0.002
Be2+	4	47.441	0.486	2.899	12.592	0	719.569	2.261	30.72	171.613	0	0	0.028
B	5	0.765	0.13	0.521	1.377	0	51.783	0.419	3.927	16.688	0	0	0.002
C	6	0.6	0.136	0.547	1.225	0	40.938	0.374	3.278	13.013	0	0	0.001
N	7	0.482	0.135	0.519	1.075	0	31.526	0.324	2.607	10.017	0	0	0.001
O	8	0.392	0.144	0.511	0.937	0	25.675	0.306	2.272	8.27	0	0	0.001
O-1	8	-23.228	0.383	1.281	-5.699	0	684.687	0.82	6.889	157.036	0	0	0.014
F	9	0.309	0.152	0.519	0.822	0	22.005	0.289	2.062	7.261	0	0	0.001
F-1	9	-65.246	-5.474	1.383	-16.441	0	1913.852	150.335	3.163	573.682	0	0	0.056
Ne	10	0.256	0.158	0.504	0.733	0	19.19	0.272	1.841	6.313	0	0	0
Na	11	1.972	0.331	0.985	1.483	0	118.259	0.493	4.081	31.374	0	0	0.006
Na1+	11	21.988	0.647	1.314	4.93	0	591.309	0.926	10.171	111.463	0	0	0.03
Mg	12	1.958	0.325	0.922	1.998	0	80.547	0.446	3.572	24.183	0	0	0.005
Mg2+	12	45.955	0.898	2.424	11.391	0	661.678	1.253	20.279	143.191	0	0	0.044
Al	13	1.913	0.359	0.974	2.638	0	80.5	0.454	3.78	23.357	0	0	0.006
Al3+	13	70.097	1.044	3.946	18.003	0	691.147	1.466	25.606	157.56	0	0	0.052
Si	14	1.762	0.362	0.974	2.725	0	64.441	0.428	3.553	19.406	0	0	0.005
Si4+	14	93.814	1.149	5.414	24.39	0	699.961	1.556	27.251	162.042	0	0	0.064
P	15	1.567	0.354	0.941	2.622	0	49.607	0.394	3.189	15.68	0	0	0.004
S	16	1.39	0.348	0.915	2.506	0	40.169	0.365	2.89	13.043	0	0	0.003
Cl	17	1.232	0.341	0.893	2.391	0	33.612	0.339	2.625	11.095	0	0	0.002
Cl-1	17	-120.636	3.287	0.666	-21.071	0	2803.538	9.276	0.647	429.353	0	0	0.118
Ar	18	1.075	0.341	0.9	2.263	0	28.97	0.323	2.487	9.764	0	0	0.002
K	19	3.532	0.566	2.414	2.457	0	150.836	0.507	5.768	31.814	0	0	0.015
K1+	19	21.404	0.813	3.119	4.603	0	551.389	0.729	8.788	92.632	0	0	0.04
Ca	20	3.88	0.547	2.281	3.194	0	109.54	0.47	5.048	29.73	0	0	0.012
Ca2+	20	43.972	1.016	3.338	9.863	0	590.914	0.879	10.27	111.139	0	0	0.06
Sc	21	3.431	0.539	2.211	3.117	0	98.119	0.444	4.574	26.467	0	0	0.011
Sc3+	21	67.922	1.556	3.959	16.329	0	637.938	1.408	15.853	132.285	0	0	0.072
Ti	22	3.078	0.539	2.158	2.992	0	90.552	0.428	4.223	24.193	0	0	0.01
Ti2+	22	44.391	1.378	3.305	10.205	0	605.298	1.172	11.843	117.047	0	0	0.057
Ti3+	22	68.102	1.636	3.967	16.436	0	640.957	1.411	16.042	133.181	0	0	0.073
Ti4+	22	92.443	1.843	5.142	23.098	0	669.282	1.626	20.734	146.166	0	0	0.085
V	23	2.792	0.542	2.109	2.854	0	84.561	0.414	3.932	22.411	0	0	0.009
V2+	23	43.753	1.173	3.249	9.725	0	583.132	0.885	9.79	107.432	0	0	0.064
V3+	23	68.061	1.7	3.933	16.367	0	639.296	1.398	16.111	132.795	0	0	0.073
V5+	23	116.315	2.025	6.558	29.693	0	684.515	1.734	24.066	154.335	0	0	0.095
Cr	24	1.989	0.548	2.072	2.352	0	87.861	0.403	3.698	20.054	0	0	0.009
Cr2+	24	44.348	1.493	3.173	10.163	0	603.76	1.16	11.729	116.79	0	0	0.058
Cr3+	24	68.055	1.747	3.882	16.334	0	638.559	1.374	16.077	132.403	0	0	0.073
Mn	25	2.354	0.555	2.013	2.579	0	75.291	0.394	3.485	19.714	0	0	0.008
Mn2+	25	43.699	1.257	3.106	9.674	0	581.489	0.871	9.523	106.837	0	0	0.065
Mn3+	25	68.103	1.793	3.844	16.397	0	640.24	1.352	16.202	132.923	0	0	0.074
Mn4+	25	92.167	1.968	5.049	22.918	0	665.233	1.513	20.603	144.881	0	0	0.085
Fe	26	2.177	0.563	1.966	2.453	0	71.621	0.387	3.307	18.67	0	0	0.007
Fe2+	26	43.687	1.292	3.029	9.662	0	581.141	0.861	9.421	106.746	0	0	0.065
Fe3+	26	67.162	1.603	3.65	15.701	0	618.91	1.091	13.661	123.602	0	0	0.082
Co	27	2.032	0.571	1.916	2.33	0	68.195	0.378	3.142	17.663	0	0	0.007
Co2+	27	43.661	1.323	2.952	9.644	0	580.545	0.848	9.327	106.584	0	0	0.065
Co3+	27	67.921	1.856	3.751	16.374	0	639.011	1.296	16.389	132.955	0	0	0.074
Ni	28	1.89	0.582	1.87	2.221	0	65.305	0.373	3.009	16.917	0	0	0.007
Ni2+	28	43.654	1.348	2.877	9.634	0	580.253	0.833	9.246	106.515	0	0	0.065
Ni3+	28	68.27	1.882	3.721	16.474	0	642.879	1.27	16.593	133.781	0	0	0.074
Cu	29	1.355	0.593	1.836	1.81	0	70.864	0.368	2.899	15.669	0	0	0.006
Cu1+	29	21.11	1.128	2.534	4.419	0	532.756	0.673	6.703	84.838	0	0	0.045
Cu2+	29	44.603	1.677	2.795	10.261	0	609.584	1.079	11.833	118.487	0	0	0.058
Zn	30	1.665	0.6	1.776	2.018	0	60.12	0.36	2.769	15.492	0	0	0.006
Zn2+	30	43.655	1.395	2.733	9.631	0	580.403	0.805	9.176	106.588	0	0	0.065
Ga	31	1.931	0.671	1.849	2.649	0	74.503	0.388	3.024	19.106	0	0	0.008
Ga3+	31	68.062	1.916	3.603	16.389	0	640.291	1.178	16.907	133.581	0	0	0.072
Ge	32	2.039	0.668	1.77	2.894	0	62.774	0.375	2.852	17.377	0	0	0.007
Ge4+	32	92.523	2.024	4.808	23.271	0	670.285	1.228	20.484	145.151	0	0	0.084
As	33	2.015	0.651	1.665	2.985	0	50.642	0.355	2.611	15.035	0	0	0.006
Se	34	1.96	0.635	1.57	3.036	0	42.435	0.338	2.401	13.14	0	0	0.005
Br	35	1.861	0.624	1.495	3.075	0	36.786	0.323	2.244	11.727	0	0	0.004
Br-1	35	-121.434	4.503	1.531	-22.068	0	2886.035	11.306	0.772	469.988	0	0	0.109
Kr	36	1.748	0.622	1.438	3.087	0	32.461	0.313	2.137	10.616	0	0	0.003
Rb	37	4.353	1.017	2.871	3.514	0	154.533	0.485	5.122	25.929	0	0	0.022
Rb1+	37	20.889	1.376	4.168	4.551	0	517.741	0.658	8.758	75.721	0	0	0.052
Sr	38	5.135	1.01	2.938	4.007	0	116.292	0.47	4.963	26.868	0	0	0.019
Sr2+	38	43.433	1.508	4.499	9.526	0	572.429	0.708	9.667	102.522	0	0	0.07
Y	39	4.642	0.976	2.871	4.159	0	99.298	0.445	4.567	24.096	0	0	0.017
Y3+	39	66.164	1.653	4.839	14.877	0	593.682	0.766	10.642	111.893	0	0	0.089
Zr	40	4.151	0.957	2.852	4.178	0	89.731	0.426	4.312	22.129	0	0	0.015
Zr4+	40	88.832	1.831	5.326	20.406	0	606.834	0.84	12.06	118.203	0	0	0.108
Nb	41	2.985	0.937	2.822	3.909	0	85.635	0.409	4.069	19.497	0	0	0.013
Nb3+	41	65.614	1.697	5.089	14.628	0	583.555	0.754	10.283	107.761	0	0	0.093
Nb5+	41	112.142	2.063	6.066	26.373	0	622.554	0.946	14.178	125.342	0	0	0.126
Mo	42	2.625	0.934	2.866	3.825	0	82.593	0.4	3.959	18.676	0	0	0.012
Mo3+	42	65.604	1.727	5.141	14.542	0	581.818	0.753	10.108	106.792	0	0	0.096
Mo5+	42	112.011	2.063	6.104	26.21	0	619.479	0.923	13.553	123.537	0	0	0.126
Mo6+	42	136.072	2.31	7.109	32.755	0	639.79	1.063	16.752	133.099	0	0	0.141
Tc	43	3.114	0.929	2.894	3.897	0	74.66	0.389	3.828	18.356	0	0	0.012
Ru	44	2.2	0.916	2.873	3.548	0	74.517	0.377	3.643	16.48	0	0	0.011
Ru3+	44	65.252	1.747	5.147	14.384	0	576.705	0.732	9.45	104.994	0	0	0.097
Ru4+	44	88.372	1.935	5.52	20	0	597.49	0.819	11	113.874	0	0	0.115
Rh	45	1.932	0.921	2.958	3.413	0	75.303	0.371	3.603	16.371	0	0	0.014
Rh3+	45	65.214	1.765	5.112	14.324	0	575.193	0.725	9.174	104.318	0	0	0.097
Rh4+	45	88.302	1.96	5.487	19.894	0	595.487	0.813	10.722	112.857	0	0	0.116
Pd	46	1.413	0.784	2.175	3.199	0	37.395	0.31	2.588	9.848	0	0	0.005
Pd2+	46	42.759	1.623	4.835	9.139	0	549.867	0.651	7.858	92.114	0	0	0.079
Pd4+	46	87.908	1.986	5.438	19.778	0	592.089	0.808	10.466	111.946	0	0	0.118
Ag	47	1.713	0.907	2.939	3.105	0	70.45	0.353	3.325	14.732	0	0	0.009
Ag1+	47	20.403	1.446	4.535	4.481	0	490.007	0.567	6.521	64.417	0	0	0.058
Ag2+	47	42.702	1.637	4.77	9.085	0	548.663	0.644	7.611	92.04	0	0	0.079
Cd	48	2.19	0.906	2.945	3.183	0	62.472	0.347	3.225	14.804	0	0	0.009
Cd2+	48	42.748	1.653	4.693	9.051	0	548.602	0.639	7.382	92.045	0	0	0.079
In	49	2.625	0.967	3.204	3.626	0	76.06	0.365	3.461	18.415	0	0	0.012
In3+	49	65.092	1.858	4.847	14.169	0	571.695	0.708	8.314	102.705	0	0	0.101
Sn	50	2.882	0.953	3.115	3.901	0	66.558	0.354	3.269	17.617	0	0	0.011
Sn2+	50	42.25	1.792	4.873	9.088	0	533.28	0.669	7.801	83.815	0	0	0.088
Sn4+	50	87.659	2.098	5.083	19.507	0	586.366	0.791	9.608	109.281	0	0	0.121
Sb	51	2.975	0.931	2.987	4.073	0	56.336	0.34	3.047	16.205	0	0	0.009
Sb3+	51	65.197	2.05	5.256	14.25	0	570.932	0.756	9.239	101.23	0	0	0.107
Sb5+	51	110.972	2.465	5.759	25.505	0	606.758	0.928	12.353	118.599	0	0	0.139
Te	52	3.074	0.905	2.841	4.167	0	48.129	0.325	2.817	14.617	0	0	0.008
I	53	2.929	0.892	2.745	4.334	0	43.268	0.315	2.663	13.708	0	0	0.007
I-1	53	-122.763	6.91	2.734	-23.906	0	3032.171	14.365	1.01	542.917	0	0	0.133
Xe	54	2.872	0.875	2.63	4.412	0	38.584	0.305	2.498	12.603	0	0	0.006
Cs	55	5.641	1.295	3.87	5.663	0	168.782	0.445	4.325	24.179	0	0	0.033
Cs1+	55	19.82	1.803	5.375	5.463	0	456.075	0.616	7.313	47.623	0	0	0.073
Ba	56	7.125	1.315	3.933	5.861	0	128.365	0.446	4.313	24.199	0	0	0.031
Ba2+	56	42.47	2.138	6.25	9.192	0	537.974	0.722	9.264	85.156	0	0	0.094
La	57	6.822	1.097	3.62	6.204	0	106.424	0.378	3.436	20.312	0	0	0.043
La3+	57	65.22	2.3	6.623	14.35	0	573.363	0.768	10.063	102.573	0	0	0.109
Ce	58	5.85	1.376	4.124	5.991	0	113.777	0.45	4.424	25.207	0	0	0.04
Ce3+	58	65.136	2.309	6.54	14.301	0	572.085	0.757	9.844	102.317	0	0	0.108
Ce4+	58	87.734	2.444	6.971	19.683	0	589.003	0.807	10.758	110.645	0	0	0.125
Pr	59	6.409	1.334	3.882	5.306	0	117.398	0.43	4.048	22.279	0	0	0.029
Pr3+	59	65.205	2.319	6.447	14.296	0	572.491	0.748	9.645	102.274	0	0	0.108
Pr4+	59	87.943	2.459	6.867	19.69	0	589.756	0.798	10.577	110.447	0	0	0.125
Nd	60	6.228	1.344	3.854	5.129	0	114.834	0.426	3.969	21.81	0	0	0.028
Nd3+	60	65.148	2.328	6.351	14.251	0	571.628	0.738	9.461	102.115	0	0	0.108
Pm	61	6.025	1.36	3.843	4.963	0	112.856	0.424	3.927	21.6	0	0	0.027
Pm3+	61	65.024	2.334	6.247	14.201	0	570.299	0.728	9.275	101.794	0	0	0.107
Sm	62	5.858	1.366	3.801	4.819	0	110.724	0.42	3.843	21.183	0	0	0.027
Sm3+	62	64.996	2.341	6.146	14.159	0	569.263	0.718	9.108	101.522	0	0	0.107
Eu	63	5.604	1.392	3.82	4.721	0	110.928	0.421	3.845	21.594	0	0	0.025
Eu2+	63	42.534	2.207	5.759	9.065	0	541.827	0.665	8.125	87.869	0	0	0.089
Eu3+	63	65.031	2.349	6.044	14.141	0	569.491	0.71	8.958	101.394	0	0	0.107
Gd	64	5.217	1.405	3.787	4.816	0	96.512	0.415	3.816	20.72	0	0	0.023
Gd3+	64	64.962	2.357	5.944	14.12	0	568.385	0.701	8.818	101.186	0	0	0.107
Tb	65	5.284	1.413	3.766	4.452	0	107.388	0.415	3.74	21.13	0	0	0.026
Tb3+	65	65.089	2.365	5.847	14.151	0	568.953	0.693	8.693	101.057	0	0	0.107
Dy	66	5.182	1.421	3.709	4.285	0	103.807	0.411	3.672	20.495	0	0	0.024
Dy3+	66	64.737	2.369	5.748	14.051	0	566.075	0.684	8.556	100.659	0	0	0.106
Ho	67	5.012	1.379	3.544	4.412	0	86.953	0.393	3.414	18.523	0	0	0.019
Ho3+	67	64.803	2.378	5.658	14.03	0	566.189	0.676	8.458	100.646	0	0	0.106
Er	68	4.894	1.443	3.639	4.061	0	100.711	0.405	3.581	20.167	0	0	0.023
Er3+	68	64.948	2.387	5.57	14.068	0	567.98	0.67	8.37	100.894	0	0	0.106
Tm	69	4.774	1.45	3.595	3.949	0	98.69	0.401	3.523	19.872	0	0	0.022
Tm3+	69	64.794	2.392	5.48	14.029	0	566.424	0.662	8.269	100.59	0	0	0.106
Yb	70	4.624	1.463	3.569	3.861	0	98.054	0.399	3.498	19.9	0	0	0.021
Yb2+	70	42.334	2.246	5.134	8.931	0	539.714	0.611	7.305	88.702	0	0	0.086
Yb3+	70	64.857	2.4	5.395	14.04	0	566.903	0.655	8.193	100.686	0	0	0.106
Lu	71	4.45	1.444	3.478	4.079	0	84.664	0.389	3.351	18.906	0	0	0.019
Lu3+	71	64.853	2.403	5.311	14.019	0	566.629	0.647	8.1	100.454	0	0	0.106
Hf	72	4.104	1.427	3.396	4.224	0	76.01	0.379	3.221	17.769	0	0	0.017
Hf4+	72	87.29	2.58	5.609	19.241	0	580.239	0.69	9.156	106.756	0	0	0.126
Ta	73	3.748	1.418	3.344	4.32	0	70.207	0.372	3.131	16.85	0	0	0.016
Ta5+	73	109.901	2.785	6.089	24.722	0	592.446	0.741	10.592	112.367	0	0	0.146
W	74	3.452	1.408	3.295	4.366	0	65.57	0.365	3.043	15.906	0	0	0.015
W6+	74	133.51	3.012	6.817	30.705	0	608.669	0.801	12.476	118.938	0	0	0.165
Re	75	3.248	1.391	3.231	4.373	0	60.608	0.356	2.934	14.832	0	0	0.013
Os	76	3.024	1.381	3.19	4.37	0	56.982	0.348	2.855	14.011	0	0	0.012
Os4+	76	87.218	2.643	6.105	19.188	0	578.131	0.676	9.24	105.412	0	0	0.131
Ir	77	2.811	1.376	3.166	4.348	0	54.223	0.343	2.797	13.352	0	0	0.011
Ir3+	77	64.538	2.5	5.947	13.891	0	559.455	0.629	8.252	96.897	0	0	0.112
Ir4+	77	87.02	2.643	6.175	19.083	0	575.789	0.668	9.112	104.72	0	0	0.131
Pt	78	2.174	1.348	3.066	4.212	0	50.387	0.332	2.657	12.009	0	0	0.01
Pt2+	78	42.137	2.356	5.806	8.903	0	529.169	0.584	7.376	82.518	0	0	0.093
Pt4+	78	87.2	2.763	6.244	19.119	0	578.334	0.694	9.592	106.04	0	0	0.155
Au	79	1.994	1.345	3.064	4.163	0	48.63	0.327	2.618	11.55	0	0	0.009
Au1+	79	20.087	2.132	5.5	4.802	0	467.165	0.521	6.192	53.162	0	0	0.07
Au3+	79	64.738	2.501	6.026	13.886	0	560.803	0.616	7.991	97.01	0	0	0.112
Hg	80	2.27	1.357	3.134	4.195	0	47.992	0.326	2.641	11.706	0	0	0.009
Hg1+	80	19.858	2.134	5.538	5.019	0	459.34	0.516	6.12	50.944	0	0	0.071
Hg2+	80	42.074	2.35	5.845	8.807	0	529.002	0.571	7.098	83.251	0	0	0.092
Tl	81	2.61	1.47	3.613	4.392	0	64.497	0.349	3.065	14.762	0	0	0.013
Tl1+	81	19.862	2.141	5.593	5.176	0	456.484	0.512	6.077	48.994	0	0	0.072
Tl3+	81	64.437	2.494	6.029	13.765	0	557.836	0.602	7.657	96.348	0	0	0.112
Pb	82	2.909	1.469	3.636	4.573	0	60.255	0.345	3.03	14.85	0	0	0.013
Pb2+	82	41.858	2.407	6.081	8.854	0	520.104	0.573	7.23	78.061	0	0	0.097
Pb4+	82	86.775	2.649	6.254	18.872	0	571.412	0.635	8.317	102.692	0	0	0.133
Bi	83	3.192	1.465	3.644	4.784	0	56.775	0.34	2.982	14.85	0	0	0.012
Bi3+	83	64.12	2.58	6.359	13.689	0	551.16	0.611	7.953	93.36	0	0	0.117
Bi5+	83	109.291	2.843	6.59	24.17	0	582.547	0.679	9.257	107.544	0	0	0.155
Po	84	3.462	1.435	3.539	4.91	0	50.424	0.33	2.83	13.958	0	0	0.011
At	85	3.529	1.413	3.459	5.057	0	45.684	0.321	2.71	13.301	0	0	0.01
Rn	86	3.43	1.4	3.411	5.244	0	42.34	0.315	2.628	12.899	0	0	0.009
Fr	87	5.517	1.776	4.694	6.663	0	155.254	0.398	4.016	23.122	0	0	0.035
Ra	88	7.244	1.762	4.678	6.81	0	120.872	0.392	3.911	22.345	0	0	0.033
Ra2+	88	41.351	2.641	7.209	9.13	0	504.452	0.596	8.009	69.61	0	0	0.111
Ac	89	7.04	1.735	4.601	7.051	0	102.298	0.382	3.749	21.186	0	0	0.03
Ac3+	89	64.108	2.84	7.716	13.747	0	547.157	0.639	8.895	90.147	0	0	0.129
Th	90	6.594	1.706	4.509	7.251	0	89.501	0.372	3.585	19.932	0	0	0.027
Pa	91	6.346	1.73	4.635	6.803	0	95.871	0.374	3.634	19.828	0	0	0.028
U	92	5.991	1.741	4.7	6.66	0	95.173	0.373	3.628	19.64	0	0	0.027
U3+	92	64.069	2.857	7.777	13.673	0	546.691	0.625	8.464	90.329	0	0	0.128
U4+	92	86.545	2.987	8.061	18.801	0	567.154	0.656	9.108	100.406	0	0	0.145
U6+	92	132.108	3.269	8.872	29.695	0	592.782	0.726	10.702	111.923	0	0	0.181
Np	93	5.86	1.728	4.672	6.45	0	91.511	0.367	3.528	18.791	0	0	0.026
Pu	94	5.615	1.75	4.789	5.987	0	100.875	0.368	3.565	18.854	0	0	0.027
Am	95	5.418	1.75	4.804	5.816	0	98.632	0.365	3.513	18.476	0	0	0.027
Cm	96	5.295	1.729	4.72	5.923	0	86.326	0.358	3.382	17.716	0	0	0.024
Bk	97	5.161	1.729	4.72	5.75	0	84.294	0.355	3.327	17.349	0	0	0.024
Cf	98	5.471	1.628	4.373	5.464	0	72.911	0.329	2.957	14.58	0	0	0.029