Appendix: Table 1

**Table I:** Global minima of M_N for $N\le 80$ . Energies at values of $\rho_0$ for which the structure is the global minimum are given in bold. $\rho_{min}$ and $\rho_{max}$ give the range of $\rho_o$ for which the structure is the global minimum. If at a particular value of $\rho_0$ a structure is not a minimum but a higher order saddle point, the index of the stationary point (the number of negative eigenvalues of the Hessian) is given in square brackets after the energy. $E_{\rm strain}$ has been calculated at $\rho_0$ =10. If a structure is not stable at $\rho_0$ =10 no value of $E_{\rm strain}$ is given. All energies are given in $\epsilon$ .
	PG	n_nn	$E_{\rm strain}$	$\rho_0=3$	$\rho_0=6$	$\rho_0=10$	$\rho_0=14$	$\rho_{min}$	$\rho_{max}$
5A	D_3h	9	0.000	-9.299500	-9.044930	-9.003565	-9.000283
6A	O_h	12	0.000	-13.544229	-12.487810	-12.094943	-12.018170
7A	D_5h	16	0.062	-17.552961	-16.207580	-15.956512	-15.883113
8A	D_2d	18	0.006	-22.042901	-19.161862	-18.275118	-18.076248		5.28
8B	C_s	19	0.062		-19.327420	-18.964638	-18.883688	5.28
9A	D_3h	21	0.002	-26.778449	-22.330837	-21.213531	-21.037957		3.42
9B	C_2v	23	0.186	-26.607698	-23.417190	-22.850758	-22.644892	3.42
10A	D_4d	24	0.002	-31.519768	-25.503904	-24.204958	-24.031994		2.28
10B	C_3v	27	0.694	-31.888630	-27.473283	-26.583857	-26.132735	2.28
11A	D_4d	34	10.374	-37.930817	-28.795153[4]	-23.666072[5]			3.40
11B	C_2v	32		-37.891674[1]				3.40	3.67
11C	C_2v	31	0.792		-31.521880	-30.265230	-29.588130[1]	3.67	13.57
11D	C_s	30					-29.596054	13.57	15.29
11E	C₂	30	0.248	-36.613190[1]	-30.698890	-29.808994	-29.524398	15.29	20.60
11F	C_2v	29	0.001	-36.697760	-30.431713	-29.215510	-29.037941	20.60
12A	C_2v	38		-43.971339[1]	-35.199881[1]				2.63
12B	C_5v	36	1.704	-44.097880	-36.400278	-34.366755	-33.115942[1]	2.63	12.15
12C	C_s	34					-33.199505	12.15	13.03
12D	D_2d	34	0.346	-41.816393	-34.838761	-33.724155	-33.332305	13.03	17.08
12E	D_3h	33	0.001	-42.121440	-34.568002	-33.222331	-33.038298	17.08
13A	I_h	42	2.425	-51.737046	-42.439863	-39.662975	-37.258877		14.76
13B	D_5h	37	0.141	-49.998058[1]	-39.360710[1]	-37.208019[1]	-36.790507	14.76
14A	C_2v	46	4.373	-56.754744	-44.827522[1]	-41.717043[1]			3.23
14B	C_3v	45	2.425	-56.660471	-45.619277	-42.675222	-40.259823	3.23	13.06
14C	C_2v	41	0.141	-55.971620[2]	-43.634048[1]	-41.249282	-40.798348	13.06
15A	D_6d	50	9.527	-63.162119	-47.570579	-40.569211[10]	-35.758904[13]		3.72
15B	C_2v	49	2.573	-62.593904	-49.748409	-46.541404	-44.086633	3.72	12.71
15C	C_2v	45	0.141	-62.631372[2]	-47.952559	-45.293844	-44.806437	12.71
16A	D_3h	54	11.222	-69.140648	-50.834213	-42.887569[12]			3.39
16B	C_s	53	2.868	-68.757203	-53.845835	-50.261947	-47.831957	3.39	11.99
16C	C_2v	49	0.142	-68.575718[1]	-52.265348	-49.338173	-48.814517	11.99
17A	D_3h	58		-75.662417	-53.156042[2]				3.42
17B	C_3v	57	3.372	-75.147372	-57.884517	-53.772213	-51.329560	3.42	4.88
17C	C_s	57	3.281	-75.091367	-57.912963	-53.862044	-51.440588	4.88	4.91
17D	C₂	57	3.163	-75.005403	-57.941386	-53.983559		4.91	11.30
17E	C_2v	53	0.142	-74.868921[1]	-56.573571	-53.382277	-52.822588	11.30
18A	C₂	65		-82.579266	-59.881449[1]			2.14	3.03
18B	C_5v	62	4.500	-82.548885	-62.689245	-57.657135	-54.059707	3.03	10.13
18C	C_s	61	3.528	-81.256639	-62.002920	-57.634324	-55.776126	10.13	10.43
18D	D_5h	57	0.142	-81.490185	-60.926500	-57.429683	-56.830907	10.43
19A	D_5h	68	6.001	-90.647461	-68.492285	-62.166843	-56.676685[4]		10.70
19B	C_2v	61	0.151	-87.485744	-65.064771	-61.427105	-60.812425	10.70
20A	C_2v	72	6.507	-97.417393	-72.507782	-65.679115	-61.327229	2.02	10.24
20B	C_2v	65	0.162	-94.222416	-69.202704	-65.423697	-64.791953	10.24
21A	C_2v	76	7.133	-104.336946	-76.487266	-69.068687	-65.179591[1]		5.40
21B	C₁	76	6.922	-104.004129	-76.529139	-69.276346	-65.778898	5.40	9.84
21C	C_s	69	0.169		-73.577014	-69.449904	-68.783571	9.84
22A	C_s	81	8.198	-112.041223	-81.136735	-73.014321	-68.580862[1]		9.58
22B	C₁	73	0.169		-77.887855	-73.494292	-72.791747	9.58
23A	D_3h	87	10.597	-120.786879	-86.735494	-76.630624	-70.816059[5]		8.35
23B	D_3h	84	6.097	-116.279438	-84.940552	-78.143867	-74.442341[2]	8.35	9.71
23C	C_s	78	0.433		-83.504908	-78.325380	-77.302495	9.71	22.45
23D	C₁	76	0.007		-82.252747	-76.898804	-76.157457	22.45
24A	C_s	91	10.947	-127.884549	-90.685398	-80.295459[1]	-74.613738[2]	2.79	8.55
24B	C₁	82	0.434		-87.820376	-82.370214	-81.309508	8.55	15.34
24C	C_2v	81	0.007		-87.626843	-81.941420	-81.164168	15.34
25A	C_s	96	12.090	-136.072704	-95.127899	-84.168765		2.62	7.76
25B	C_3v	87	0.893		-93.342771	-86.989688	-85.477376	7.76	15.40
25C	C_s	85	0.010		-92.241466	-86.015371	-85.176789	15.40
26A	T_d	102	15.393	-145.322134	-100.549598	-86.882333[11]			7.89
26B	C_2v	91	0.491	-138.940920[3]	-97.363225	-91.370250	-90.210764	7.89	14.20
26C	D_3h	90	0.008		-97.648652	-91.085136	-90.189274	14.20
27A	C_s	106		-152.513867	-104.489430				4.72
27B	C_2v	106		-151.734925	-104.745275			4.72	7.71
27C	C_s	97	3.076		-102.749592	-94.736230	-91.236563[1]	7.71	8.53
27D	C_s	95	0.491	-146.171281[2]	-101.722918	-95.419490	-94.219798	8.53	14.22
27E	C_s	94	0.008		-101.920210	-95.121297	-94.195553	14.22
28A	C_s	111		-160.773356	-108.854564				4.82
28B	C_s	111		-160.385239	-108.997831			4.82	6.70
28C	C_3v	102	3.369		-108.186446	-99.524026	-95.692056	6.70	8.88
28D	C_s	100	0.983		-107.213896	-100.008358	-98.331711	8.88	14.57
28E	C_2v	98	0.008		-106.238844	-99.161073	-98.202117	14.57
29A	D_3h	117		-170.115560	-114.145949				6.90
29B	C₁	106	3.370		-112.655980	-103.586316	-99.702681	6.90	8.95
29C	C₁	104	0.988		-111.543685	-104.051412	-102.333194	8.95	11.07
29D	C_2v	103	0.246		-111.508961	-103.946446	-102.743899	11.07	11.17
29E	D_5h	103	0.225	-164.720567	-111.353973	-103.926827	-102.774589	11.17	21.90
29F	C_3v	102	0.010		-111.135014[1]	-103.298583	-102.227015	21.90
30A	C_2v	121		-177.578647	-118.115802				4.47
30B	C_2v	121	8.279	-176.940971	-118.432844	-103.407917[1]		4.47	6.86
30C	C_2v	109	1.538		-117.010672	-108.571179	-106.426033	6.86	12.61
30D	C_s	107	0.238		-115.940968	-107.985497	-106.765372	12.61	21.33
30E	C_s	106	0.012		-115.625207	-107.367696	-106.239394	21.33
31A	C₁	126		-185.984248	-122.440052				4.60
31B	C_s	126		-185.299446	-122.857743			4.60	6.35
31C	C_s	115	3.490		-122.342421	-112.542723	-108.722594	6.35	8.93
31D	C_2v	112	0.269	-184.500261	-121.523693	-113.066115	-111.724317	8.93	10.98
31E	C_2v	112	0.246	-181.901112[1]	-121.367441	-113.048378	-111.760670	10.98	20.90
31F	C_s	111	0.011		-120.805231	-112.376045	-111.239641	20.90
32A	C_2v	132		-195.468461	-127.643751				5.93
32B	C_2v	120	3.831		-127.771395	-117.284334		5.93	10.27
32C	C_s	116	0.269		-125.953587	-117.116756	-115.732921	10.27	11.33
32D	C₁	116	0.260		-125.950348	-117.105640	-115.748493	11.33	11.40
32E	C_s	116	0.246	-188.807956[1]	-125.644966	-117.086755	-115.767561	11.40	20.90
32F	C_s	115	0.011		-125.126341	-116.415892	-115.246208	20.90
33A	C_s	137		-204.208737	-131.704206[1]				5.35
33B	C_5v	137		-203.575130	-131.773513			5.35	5.74
33C	C_s	124	3.832		-132.287431	-121.352047		5.74	8.46
33D	C_2v	121	0.313		-131.555811	-122.160387	-120.665738	8.46	9.71
33E	C_2v	121	0.269		-131.378662	-122.167479	-120.741345	9.71	19.88
33F	C_s	120	0.011		-130.466899	-121.454645	-120.252542	19.88
34A	D_5h	143		-214.068392	-136.468311				5.87
34B	C_2v	128	3.832	-209.946801	-136.797544	-125.419532		5.87	8.52
34C	C_s	125	0.313		-135.989024	-126.211991	-124.674640	8.52	9.55
34D	C₁	125	0.289		-135.963257	-126.217685	-124.717107	9.55	10.72
34E	C_s	125	0.269	-206.153688[2]	-135.656902	-126.205973	-124.748271	10.72	19.86
34F	C_2v	124	0.013		-135.532334	-125.625477	-124.283737	19.86
35A	C_s	147		-221.771452	-140.503355				4.05
35B	C_3v	147		-221.293580	-141.106305			4.05	5.62
35C	C₁	133	3.975		-141.957188	-130.282153	-126.119817	5.62	8.08
35D	C_2v	130	0.304		-141.402997	-131.274427	-129.699893	8.08	11.46
35E	C_2v	130	0.279	-215.495670[2]	-141.051852	-131.239157	-129.737360	11.46	19.59
35F	C_3v	129	0.011		-140.132124	-130.533259	-129.265442	19.59
36A	C_s	152		-230.508264	-144.827464				4.68
36B	C₁	152		-229.689435	-145.273702			4.68	5.07
36C	C_s	138	4.351		-147.381965	-134.989116		5.07	9.51
36D	C₁	134	0.334		-145.984498	-135.312738	-133.656022	9.51	9.86
36E	C_s	134	0.303		-145.732293	-135.315392	-133.706961	9.86	11.41
36F	C_s	134	0.280	-222.900558[1]	-145.378315	-135.281551	-133.744666	11.41	19.56
36G	C_s	133	0.015		-145.649065	-134.766521	-133.308212	19.56
37A	C_s	158		-240.008130	-149.765993				5.25
37B	C₁	142	4.352		-151.891203	-139.055858	-134.764790	5.25	7.62
37C	C_2v	139	0.357		-151.435570	-140.360228	-138.622227	7.62	10.17
37D	C_2v	139	0.306	-233.080175[3]	-151.061897	-140.354330	-138.708582	10.17	18.49
37E	C_3v	138	0.015		-151.100849	-139.837570	-138.320817	18.49
38A	D₂	164	30.138	-249.159174	-153.208710[3]	-134.319674[3]			3.15
38B	C₁	163	27.962	-249.087740	-154.165069	-135.519468	-129.339213	3.15	4.70
38C	C_s	163		-248.600369	-154.041575			4.70	4.76
38D	O_h	144	0.013	-246.414723[4]	-157.406902	-145.849817	-144.321054	4.76	5.40
								6.95
38E	C_5v	147	3.714		-157.477108	-144.756555		5.40	6.95
39A	C_2v	169		-258.944962	-158.266473				4.48
39B	C_5v	153	5.039		-163.481990	-149.455758		4.48	9.46
39C	C_4v	148	0.014		-161.701728	-149.887173	-148.327400	9.46
40A	C_s	174		-268.394773	-163.956596				4.51
40B	C_s	157	5.040	-263.925318	-167.993097	-153.524033	-148.492778[1]	4.51	9.51
40C	D_4h	152	0.014	-261.115599[3]	-165.996196	-153.924517	-152.333745	9.51
41A	C_2v	180		-278.405573					4.60
41B	C_s	161	5.040	-273.699508[1]	-172.526828	-157.593200		4.60	8.75
41C	C_2v	157	0.435		-171.124667	-158.505557	-156.511959	8.75	9.60
41D	C_s	157	0.368	-269.034859[4]	-170.808262	-158.520688	-156.630647	9.60	11.06
41E	C_2v	157	0.366	-267.688391[4]	-170.758682	-158.518482	-156.633479	11.06	16.83
41F	C_s	156	0.017		-170.902496	-158.066916	-156.359354	16.83
42A	C_3v	186		-288.335415	-172.252388[1]				4.54
42B	C_s	166	5.275	-282.296210[1]	-177.680222	-162.365546	-157.124535	4.54	9.77
42C	C_s	161	0.368		-175.184389	-162.565848	-160.638215	9.77	11.10
42D	C_s	161	0.367		-175.135897	-162.563540	-160.641020	11.10	16.82
42E	C_s	160	0.017		-175.405455	-162.133633	-160.371244	16.82
43A	C_2v	192		-298.172449	-175.540353[2]				4.40
43B	C_s	171		-290.632163[2]	-183.092699			4.40	9.34
43C	C_2v	166	0.443		-180.837781	-167.585928	-165.511347	9.34	9.57
43D	C_2v	166	0.374	-288.301568[2]	-180.515098	-167.602632	-165.634973	9.57	16.66
43E	C₁	165	0.017		-180.662511	-167.152124	-165.372773	16.66
44A	C_5v	198		-308.277011	-179.032310[8]				4.38
44B	C₁	175	5.722	-302.003640	-187.626292	-171.071131	-165.689737	4.38	9.38
44C	C_s	170	0.443		-185.214201	-171.631403	-169.519034	9.38	9.65
44D	C_s	170	0.374	-300.113694[3]	-184.841212	-171.645465	-169.642441	9.65	16.65
44E	C₁	169	0.020		-185.296321	-171.226450	-169.385406	16.65
45A	I_h	204		-318.660653	-182.301077[24]				4.24
45B	C₁	180	5.965	-310.750385	-192.954739	-175.389424	-169.712668	4.24	8.72
45C	C_s	175	0.691		-191.230983	-176.548074	-174.095718	8.72	8.95
45D	C_2v	175	0.452		-190.548331	-176.665997	-174.510080	8.95	11.79
45E	C_2v	175	0.451	-303.604189[3]	-190.500098	-176.663202	-174.511633	11.79	15.03
45F	C_s	174	0.018		-190.708793	-176.296327	-174.397893	15.03
46A	C_s	207		-327.033118					3.96
46B	C_2v	186	6.646	-320.118738[1]	-199.177751	-181.236182	-174.605103[1]	3.96	10.46
46C	C_s	179	0.452		-194.923850	-180.711434	-178.517769	10.46	11.79
46D	C_s	179	0.451		-194.876995	-180.708654	-178.519320	11.79	14.97
46E	C_s	178	0.019		-195.426416	-180.401063	-178.416567	14.97
47A	C₃	210	40.212	-336.666189	-194.242255	-170.368382			4.03
47B	C₁	190	6.648	-331.591008	-203.704178	-185.301500	-178.621197	4.03	9.60
47C	C_2v	184	0.461	-323.010894[6]	-200.256505	-185.745782	-183.508227	9.60	14.86
47D	C_s	183	0.019		-200.473614	-185.381591	-183.411312	14.86
48A	C_2v	213		-346.662788					4.01
48B	C_s	195	7.464	-340.395646[1]	-209.044000	-189.5566723	-182.617917[1]	4.01	8.01
48C	C_2v	190	0.808		-207.541529	-191.586299	-188.888965	8.01	20.22
48D	C_s	187	0.020		-205.418604	-189.535478	-187.440413	20.22
49A	C_s	219		-356.412817					3.91
49B	C_3v	201	7.770	-350.540378[1]	-215.253702	-195.275059	-187.212009	3.91	9.70
49C	C_s	194	0.808		-211.978083	-195.639320	-192.898412	9.70	16.14
49D	C_3v	192	0.021		-211.117300	-194.627748	-192.455390	16.14
50A	C_5v	224		-366.635589					4.04
50B	C_s	205	7.770		-219.820229	-199.344795	-191.239955	4.04	8.85
50C	C_s	199	0.809	-360.600022[2]	-217.406110	-200.691615	-197.906988	8.85	10.50
50D	D_3h	198	0.020		-217.432647	-200.640183	-198.455633	10.50
51A	C₂	232		-376.673413	-217.627962				3.74
51B	C_2v	210	9.360	-373.932555[1]	-225.391240	-202.911593		3.74	6.59
51C	C_s	210	8.551	-374.031668[1]	-225.236760	-203.643178	-195.286917	6.59	9.18
51D	C_s	203	0.809		-221.842387	-204.744598	-201.916433	9.18	10.33
51E	C_s	202	0.023		-222.080140	-204.714809	-202.468274	10.33
52A	C_s	238		-387.587332					3.71
52B	C_3v	216	9.618	-384.520749	-231.615013	-208.673261	-199.353198	3.71	6.61
52C	C_2v	216	8.840		-231.443769	-209.379230	-199.715952	6.61	9.72
52D	C_2v	208	0.809	-380.031663[3]	-227.268275	-209.796728	-206.924957	9.72	10.15
52E	C_2v	207	0.022		-227.500884	-209.784832	-207.480764	10.15
53A	D_6d	244		-398.783184					3.70
53B	C_2v	222	9.902	-395.150063	-237.834976	-214.409721	-203.180586[1]	3.70	10.30
53C	C_s	211	0.025		-232.147467	-213.859451	-211.493405	10.30
54A	C_s	248		-407.966010	-232.987285				3.41
54B	C_5v	228	10.215	-405.831836	-244.058174	-220.118611	-208.329991	3.41	10.32
54C	C_2v	217	0.465		-238.114592	-219.426691	-216.636864	10.32	15.10
54D	C_2v	216	0.024		-237.568575	-218.929453	-216.505895	15.10
55A	C₁	252		-417.918562					3.25
55B	I_h	234	10.543	-416.625645	-250.286609	-225.814286	-213.523774	3.25	11.15
55C	C_2v	221	0.465		-242.622450	-223.482018	-220.646208	11.15	15.09
55D	C_s	220	0.027		-242.211381	-223.003991	-220.518533	15.09
56A	C_s	258		-428.611289					3.60
56B	C_3v	237	10.545	-425.709433	-253.922955	-228.900154	-216.537609	3.60	10.18
56C	C_2v	226	0.481		-248.167730	-228.552734	-225.633470	10.18	11.38
56D	C_s	226	0.465		-248.051289	-228.533805	-225.655136	11.38	15.07
56E	D_3h	225	0.026		-247.635625	-228.074040	-225.531024	15.07
57A	D_3h	264		-439.960320					4.13
57B	C_s	241	10.563	-436.124573[1]	-258.041717	-232.877539	-220.502856	4.13	9.61
57C	C_2v	231	0.465	-426.761701[3]	-253.482114	-233.585699	-230.663986	9.61	21.83
57D	C_s	229	0.028		-252.749395	-232.226794	-229.557450	21.83
58A	C_s	267		-449.432282	-253.758845[1]				4.05
58B	C_3v	246	10.585	-442.501104[1]	-263.410755	-237.898423	-225.469489	4.05	9.53
58C	D_3h	237	1.467		-260.086805	-238.658866	-234.809078	9.53	14.63
58D	C₁	235	0.465		-257.876211	-237.631296	-234.671473	14.63	14.94
58E	C_3v	234	0.027		-258.241372	-237.298283	-234.569986	14.94
59A	C_3v	267		-459.509280	-260.795085[1]				3.77
59B	C_2v	272		-459.250400	-261.475383[2]			3.77	4.26
59C	C₁	250	10.832		-267.857802	-241.705877	-229.053528	4.26	4.86
								7.93	9.09
59D	C_2v	250	10.939	-453.109891[2]	-267.945226	-241.627254	-228.849111	4.86	7.93
59E	T_d	240	0.027		-264.710286	-243.330508	-240.572493	9.09
60A	C_s	278		-470.448485					4.51
60B	C_s	255	11.042		-273.341243	-246.579281	-233.702420	4.51	9.29
60C	C_2v	246	1.470		-269.958055	-247.763712	-243.823553	9.29	9.85
60D	C_s	245	0.540		-269.408035	-247.785988	-244.566234	9.85	11.00
60E	C_2v	245	0.536		-269.292014	-247.781611	-244.572017	11.00	13.95
60F	C_s	244	0.027		-269.050233	-247.370671	-244.579066	13.95
61A	T_d	284		-482.025765	-271.692826				4.65
61B	C_2v	260	11.174		-278.726626	-251.502374	-238.498558	4.65	9.54
61C	C_3v	249	0.027		-274.114496	-252.402685	-249.587740	9.54
62A	C_s	293		-491.052378	-272.267523				4.00
62B	C_s	264	11.707	-485.425587[3]	-283.183002	-255.038209	-241.549494	4.00	6.33
62C	C_2v	264	11.174		-283.102592	-255.558891	-242.509563	6.33	9.22
62D	C_2v	255	1.473		-279.826688	-256.868159	-252.837765	9.22	9.64
62E	C₁	254	0.623		-279.851878	-256.899841	-253.442114	9.64	9.78
62F	C_s	254	0.560		-279.460422	-256.908198	-253.554702	9.78	10.47
62G	C₁	254	0.526		-279.357773	-256.897318	-253.612942	10.47	14.14
62H	C₁	253	0.027		-278.499195	-256.445284	-253.594448	14.14
63A	C_s	301		-501.731893					3.83
63B	C₁	269	11.880	-497.181562	-288.560948	-259.921304	-246.279386	3.83	8.87
63C	C_s	259	0.533	495.356854[1]	-285.141958	-262.030007	-258.620607	8.87	14.14
63D	C_s	258	0.027		-283.876854	-261.487847	-258.601156	14.14
64A	D_3d	307		-512.831683					3.85
64B	C_s	274	12.066	-503.234962	-293.931716	-264.790492	-250.989419	3.85	8.22
64C	C_2v	265	0.552	-501.818445[4]	-291.412250	-268.023828	-264.587042	8.22	24.31
64D	C_s	262	0.031		-289.333587	-265.722635	-262.644509	24.31
65A	C_s	310		-523.446427					3.86
65B	C₁	278	12.494		-298.321863	-268.406866	-254.407364	3.86	4.74
65C	C₂	278	12.574	-515.414573	-298.392345	-268.351634	-254.301092	4.74	6.32
65D	C₁	278	12.081		-298.317501	-268.836726	-254.984242	6.32	8.12
65E	C_2v	269	0.603		-296.317862	-272.098786	-268.513581	8.12	10.53
65F	C₁	269	0.565		-296.027614	-272.083782	-268.578320	10.53	11.30
65G	C₁	269	0.552		-295.806729	-272.069820	-268.594702	11.30	19.71
65H	C_s	267	0.027		-293.637761	-270.572952	-267.614569	19.71
66A	C_s	314		-534.464040					3.82
66B	C₁	284	15.128	-530.516639	-303.512725	-271.712472	-256.391481	3.82	4.83
66C	C₁	283	12.758	-528.936842	-303.763297	-273.223079	-259.078765	4.83	7.83
66D	C_s	274	0.640		-301.866029	-277.134660	-273.454381	7.83	9.74
66E	C_s	274	0.573		-301.464889	-277.145223	-273.573502	9.74	11.50
66F	C_s	274	0.552		-301.193166	-277.115736	-273.602343	11.50	24.31
66G	C_s	271	0.033		-299.437330	-274.866840	-271.669464	24.31
67A	C_s	318		-544.754257	-297.547886				3.80
67B	C_s	289	15.345	-539.666842[2]	-308.979846	-276.564507		3.80	5.46
67C	C₂	288	12.945	-538.179357[1]	-309.130322	-278.090470	-263.853175	5.46	7.72
67D	C_2v	279	0.677		-307.349356	-282.171568	-278.396059	7.72	11.36
67E	C_2v	279	0.674		-307.234099	-282.166219	-278.400953	11.36	21.85
67F	C_3v	276	0.033		-304.922619	-279.938518	-276.682086	21.85
68A	C_s	324		-555.582496					3.68
68B	C₁	294	15.980	-551.451174	-314.374880	-281.011142	-265.753769	3.68	7.29
68C	C_s	293	12.938	-549.985909[1]	-314.146641	-281.905282	-267.100885	7.29	7.78
68D	C₁	283	0.666		-311.913082	-286.249826	-282.429781	7.78	9.67
68E	C_2v	283	0.597		-311.515987	-286.263045	-282.554370	9.67	11.24
68F	C_s	283	0.573		-311.246697	-286.237292	-282.588836	11.24	11.51
68G	C_2v	283	0.552		-310.973538	-286.207609	-282.617642	11.51	13.46
68H	C_3v	282	0.032		-311.238864	-285.954388	-282.683003	13.46
69A	C₁	329		-566.364140	-307.245602				3.65
69B	C₁	308		-560.639499	-318.205833			3.65	4.22
69C	C_5v	298	14.909	-559.783221[1]	-319.687802	-286.265131		4.22	5.22
69D	C_s	299	16.223		-319.819905	-285.836885[1]		5.22	7.64
69E	C_s	288	0.705		-317.396150	-291.284253	-287.366805	7.64	9.66
69F	C₁	288	0.653		-317.293147	-291.294050	-287.462110	9.66	18.06
69G	C₁	286	0.034		-315.861945	-290.031196	-286.695880	18.06
70A	C_2v	335		-577.739782					3.22
70B	C₁	332		-577.286914	-313.362561			3.22	3.67
70C	C₅	314		-571.815209	-324.211871			3.67	4.16
70D	C_5v	304	15.324	-570.747100	-325.887749	-291.872039		4.16	7.89
70E	C_s	293	0.676		-323.082118	-296.412149	-292.439398	7.89	12.18
70F	C₁	293	0.659		-322.802226	-296.365659	-292.462856	12.18	17.96
70G	C_s	291	0.035		-321.499078	-295.108247	-291.708765	17.96
71A	C₁	330		-588.396687	-316.491227				3.42
71B	C₅	320		-583.202864	-330.363241			3.42	4.28
71C	C_5v	310	17.608	-581.944905[1]	-331.588748	-295.611936[2]		4.28	7.29
71D	C_2v	299	0.695		-329.356130	-302.405357	-298.405353	7.29	21.50
71E	C_s	296	0.034		-326.944961	-300.178953	-296.721356	21.50
72A	C₁	335		-599.690310	-320.666142				3.40
72B	C₁	314	17.960	-595.064909	-335.877119	-299.300783	-283.195227	3.40	4.77
72C	C_s	313	16.818	-592.641021	-336.121753	-299.750026	-283.664026	4.77	7.29
72D	C₁	303	0.713		-333.967611	-306.460206	-302.387256	7.29	10.53
72E	C₁	303	0.695		-333.804475	-306.453999	-302.413229	10.53	21.49
72F	C_s	300	0.038		-331.710111	-304.261423	-300.734505	21.49
73A	C₃	339		-610.936684	-324.743483				3.50
73B	C_s	319	18.316	-603.873759[2]	-341.266253	-304.026668	-287.806170	3.50	6.97
73C	C_s	318	16.192	-602.726569[2]	-340.979140	-305.189678	-289.451450	6.97	7.03
73D	C_s	308	0.725		-339.404682	-311.517522	-307.374386	7.03	10.72
73E	C_s	308	0.695		-339.241592	-311.502535	-307.421094	10.72	21.49
73F	C₁	305	0.037		-337.195061	-309.332640	-305.747113	21.49
74A	C_3v	357		-622.679870					3.92
74B	C_s	324	18.513	-614.020203[2]	-346.610834	-308.886442		3.92	6.83
74C	C_5v	313	0.699	-610.492247[3]	-345.199617	-316.650760	-312.441302	6.83	21.38
74D	C_s	310	0.036		-342.649207	-314.403461	-310.759707	21.38
75A	C_s	364		-633.513370					3.70
75B	C₁	328	18.559	-630.521082	-351.177041	-312.987148	-296.598914	3.70	5.81
75C	D_5h	319	0.718		-351.472365	-322.643558	-318.407330	5.81	21.14
75D	C_s	316	0.035		-348.965031	-320.414355	-316.759660	21.14
76A	C_s	370		-644.951602					3.56
76B	C₁	334	21.847	-642.129130	-355.970657	-315.525026	-298.048750	3.56	4.16
76C	C₁	333	19.297	-641.559041	-356.249587	-317.224994	-300.488549	4.16	4.40
76D	C₁	333	19.272	-639.714777	-356.372708	-317.247110	-300.338642	4.40	6.17
76E	C_s	323	0.737		-356.085310	-326.697484	-322.386901	6.17	10.93
76F	C_2v	323	0.718		-355.771608	-326.682964	-322.414257	10.93	21.14
76G	C₁	320	0.035		-353.408271	-324.459592	-320.766507	21.14
77A	C₁	368		-656.079789	-349.695795				3.68
77B	C_s	339	22.562	-650.115580[2]	-361.292679	-319.897701[2]		3.68	4.97
77C	C₁	338	19.477		-361.727086	-322.095213	-305.018458	4.97	6.12
77D	C_2v	328	0.749		-361.520971	-331.753953	-327.371999	6.12	20.66
77E	C_s	325	0.035		-358.839797	-329.504700	-325.773351	20.66
78A	C₃	384		-667.576295					3.54
78B	C₁	344	22.724	-664.005603	-366.727436	-324.814567	-307.287362	3.54	5.18
78C	C₁	344	22.651		-366.761455	-324.883480	-307.076218	5.18	6.04
78D	C_s	338	11.849		-366.722670	-330.163464	-315.401197	6.04	6.53
78E	C₁	332	0.769		-366.132260	-335.806666	-331.349274	6.53	10.71
78F	C_s	332	0.749	-650.435529[3]	-365.871754	-335.796094	-331.379143	10.71	16.79
78G	C₁	330	0.037		-364.447522	-334.579848	-330.786061	16.79
79A	C₁	385		-678.940231	-358.579695				3.59
79B	C_2v	348	19.381	-673.564685	-372.832290	-332.365043		3.59	6.53
79C	C_2v	343	11.973		-372.465769	-335.139012	-320.222688	6.53	6.67
79D	C_2v	337	0.783	-663.444178	-371.568226	-340.862137	-336.332369	6.67	11.06
79E	C_s	337	0.752	-659.185953[3]	-371.199420	-340.834084	-336.380124	11.06	11.48
79F	D_3h	336	0.036	-661.623659[2]	-370.982315	-340.653542	-336.798725	11.48
80A	C₃	387		-690.577890					3.53
80B	C_s	354	21.858	-683.220844[2]	-378.333471	-335.897891[1]		3.53	6.36
80C	C₁	348	12.120		-377.972497	-340.072278	-324.944256	6.36	7.34
80D	C₁	341	0.806	-674.292236	-376.175628	-344.911381	-340.304108	7.34	10.44
80E	C_s	341	0.783		-375.919374	-344.904384	-340.339544	10.44	11.02
80F	C_s	341	0.752	-668.581802[4]	-375.572469	-344.877983	-340.387336	11.02	11.36
80G	C_s	340	0.040		-375.635945	-344.728294	-340.811371	11.36