62
1: A1-CF3 (Minima)
6	2.506235	2.127825	-0.816025
6	1.433259	2.788797	-1.306163
6	2.970692	2.344835	0.532454
6	0.666816	3.718151	-0.486396
6	2.305449	3.370366	1.300842
6	1.204850	4.008396	0.835597
1	2.682221	3.582492	2.298741
6	5.929557	0.137705	1.055007
6	6.598972	-0.998997	0.630261
6	4.610805	0.415384	0.653032
6	5.934372	-1.919567	-0.191207
6	3.945814	-0.545390	-0.143455
6	4.598366	-1.688570	-0.556292
1	2.893608	-0.425653	-0.381543
1	3.058690	1.447179	-1.454714
1	6.446552	0.845670	1.697148
6	3.983999	1.627070	1.119207
1	4.359825	2.009983	2.068367
8	-0.382327	4.248701	-0.901409
1	7.622097	-1.166250	0.944799
1	4.086576	-2.439209	-1.149968
8	6.479882	-3.057747	-0.653992
6	7.819036	-3.353822	-0.292802
1	8.507751	-2.582680	-0.654691
1	8.055539	-4.303677	-0.771317
1	7.923909	-3.457171	0.792693
1	0.677652	4.743772	1.435942
1	1.095690	2.625681	-2.324009
6	-0.967881	0.173621	0.336933
16	-0.642683	-0.374008	-1.257201
8	-0.821046	0.681740	-2.271914
8	0.671034	-1.039239	-1.210066
16	-2.457939	0.936572	0.698592
8	-2.278030	2.052884	1.637621
8	-3.112482	1.226694	-0.596012
6	-3.523532	-0.239571	1.515789
6	-3.566626	-0.283756	2.907585
6	-4.277368	-1.117589	0.738198
6	-4.373596	-1.232134	3.528920
1	-2.982301	0.421539	3.487136
6	-5.078324	-2.062238	1.371434
1	-4.241124	-1.055626	-0.343881
6	-5.124457	-2.122562	2.763157
1	-4.418088	-1.272875	4.612905
1	-5.666095	-2.751656	0.773202
1	-5.751053	-2.862074	3.252624
6	-1.856430	-1.622060	-1.653554
6	-1.866978	-2.801656	-0.910147
6	-2.792117	-1.387448	-2.655873
6	-2.835547	-3.761126	-1.180791
1	-1.141360	-2.951323	-0.118122
6	-3.763263	-2.352882	-2.913239
1	-2.757063	-0.458225	-3.212684
6	-3.785357	-3.535828	-2.177362
1	-2.856353	-4.681728	-0.606057
1	-4.503243	-2.178680	-3.688349
1	-4.545864	-4.284150	-2.378582
19	-2.214134	2.975540	-2.401009
6	-0.109317	-0.320272	1.429604
9	-0.016090	-1.677272	1.511982
9	-0.582832	0.079315	2.629829
9	1.171154	0.103955	1.373206
63
2: A1-CH2CN (Minima)
6	2.359117	2.262295	-0.619845
6	1.249974	2.933233	-1.005628
6	2.855990	2.347177	0.733612
6	0.485042	3.753273	-0.073776
6	2.186985	3.269706	1.622273
6	1.055555	3.918679	1.256943
1	2.586713	3.386745	2.626839
6	5.832422	0.111009	1.057247
6	6.517082	-0.975697	0.538659
6	4.525978	0.432741	0.645051
6	5.881039	-1.804827	-0.395372
6	3.890518	-0.438451	-0.270660
6	4.557112	-1.533903	-0.778070
1	2.849865	-0.292779	-0.545743
1	2.909969	1.671217	-1.342949
1	6.326470	0.746097	1.787527
6	3.888263	1.585255	1.227991
1	4.268991	1.875208	2.207499
8	-0.583733	4.300312	-0.404556
1	7.529216	-1.177137	0.868043
1	4.066557	-2.216439	-1.464398
8	6.442286	-2.888486	-0.956031
6	7.771356	-3.222289	-0.588239
1	8.468366	-2.417947	-0.847072
1	8.023335	-4.116893	-1.156683
1	7.843770	-3.439067	0.482927
1	0.528842	4.572137	1.945776
1	0.886554	2.865892	-2.025596
6	-0.944931	0.469486	0.335744
16	-0.716491	-0.102089	-1.256101
8	-1.077671	0.896703	-2.287033
8	0.659292	-0.640312	-1.302910
16	-2.474870	0.945052	0.889459
8	-2.290615	1.816529	2.065626
8	-3.274351	1.448846	-0.250369
6	-3.371306	-0.477449	1.491469
6	-3.029072	-1.014382	2.732907
6	-4.341236	-1.074726	0.691444
6	-3.662909	-2.172466	3.169187
1	-2.285372	-0.524438	3.352981
6	-4.971089	-2.232558	1.138803
1	-4.589026	-0.636268	-0.267925
6	-4.630534	-2.783600	2.371710
1	-3.404061	-2.596474	4.134568
1	-5.724060	-2.706838	0.517026
1	-5.121232	-3.689295	2.715215
6	-1.825439	-1.471628	-1.548142
6	-1.636343	-2.653238	-0.831732
6	-2.871256	-1.334873	-2.455678
6	-2.512104	-3.712686	-1.034863
1	-0.820947	-2.739653	-0.120406
6	-3.744260	-2.403203	-2.649903
1	-2.989234	-0.401836	-2.995203
6	-3.565295	-3.588512	-1.941397
1	-2.376469	-4.636195	-0.480573
1	-4.564412	-2.306859	-3.354882
1	-4.248894	-4.418419	-2.092969
19	-2.412670	3.209731	-2.063540
6	0.140208	0.233552	1.345885
1	1.111129	0.531565	0.942709
1	-0.042417	0.878845	2.211511
6	0.268344	-1.150463	1.817469
7	0.358844	-2.254415	2.165564
62
3: A1-CH2F (Minima)
6	-3.706520	2.296341	0.225115
6	-3.830077	3.589699	0.609265
6	-2.746738	1.896044	-0.779925
6	-3.010436	4.656440	0.028638
6	-1.965908	2.945999	-1.398069
6	-2.072688	4.240951	-1.013537
1	-1.246083	2.650329	-2.156996
6	-3.248303	-1.716445	-1.543101
6	-3.751651	-2.933350	-1.108686
6	-3.082420	-0.627397	-0.670677
6	-4.073165	-3.099388	0.244305
6	-3.389287	-0.826934	0.692031
6	-3.873869	-2.037715	1.141160
1	-3.179957	-0.044329	1.412474
1	-4.370255	1.547030	0.643659
1	-2.991761	-1.596759	-2.592141
6	-2.547654	0.603100	-1.202055
1	-1.894690	0.486435	-2.065950
8	-3.117068	5.835446	0.392743
1	-3.879528	-3.742229	-1.817774
1	-4.086150	-2.200981	2.192661
8	-4.552420	-4.236097	0.779101
6	-4.740048	-5.350413	-0.077881
1	-5.467079	-5.127357	-0.866408
1	-5.124219	-6.151937	0.552264
1	-3.794137	-5.665718	-0.531662
1	-1.463932	5.017027	-1.468805
1	-4.572134	3.887988	1.344361
6	0.453303	-0.722985	-0.485585
16	0.593031	-0.977835	1.201973
8	0.017516	0.131150	1.996899
8	0.056841	-2.323072	1.481671
16	1.124827	0.673888	-1.194567
8	0.564572	0.802000	-2.555605
8	0.994267	1.829427	-0.279424
6	2.889453	0.476935	-1.413371
6	3.359169	-0.471966	-2.320380
6	3.764170	1.240008	-0.646867
6	4.730462	-0.647001	-2.463642
1	2.661593	-1.083802	-2.881358
6	5.135919	1.053375	-0.796004
1	3.366539	1.962400	0.056759
6	5.618506	0.114002	-1.702954
1	5.108143	-1.382528	-3.167423
1	5.826289	1.639828	-0.197515
1	6.688773	-0.031276	-1.815129
6	2.330452	-0.997290	1.610310
6	3.169159	-1.832213	0.872429
6	2.821267	-0.191300	2.631697
6	4.524576	-1.860208	1.174035
1	2.762098	-2.413442	0.049894
6	4.183416	-0.225697	2.923252
1	2.141790	0.451504	3.180999
6	5.031127	-1.058282	2.197355
1	5.191240	-2.494026	0.597959
1	4.581069	0.401960	3.715059
1	6.093362	-1.076462	2.422095
19	-0.268760	2.727249	1.824952
6	0.154337	-1.873058	-1.345374
1	-0.555303	-2.539300	-0.853675
1	-0.251640	-1.532243	-2.300440
9	1.289745	-2.675002	-1.673050
63
4: A1-CHFCN (Minima)
6	-3.682104	2.747704	0.279303
6	-3.515257	4.033492	0.671349
6	-2.677795	2.062823	-0.504624
6	-2.316867	4.803858	0.328126
6	-1.538751	2.845664	-0.937416
6	-1.349955	4.123538	-0.530431
1	-0.806029	2.353555	-1.570582
6	-3.647637	-1.482990	-1.221835
6	-4.456314	-2.559559	-0.895300
6	-3.573382	-0.333320	-0.414195
6	-5.196749	-2.525167	0.293206
6	-4.299061	-0.339875	0.797678
6	-5.094095	-1.412052	1.144130
1	-4.196397	0.480472	1.498829
1	-4.606450	2.231709	0.516725
1	-3.056183	-1.522596	-2.131833
6	-2.705100	0.730527	-0.848537
1	-1.938803	0.418852	-1.556056
8	-2.151422	5.965624	0.724082
1	-4.495978	-3.418178	-1.554583
1	-5.638690	-1.425884	2.082572
8	-6.005943	-3.511312	0.715155
6	-6.127702	-4.669636	-0.094859
1	-6.527367	-4.421666	-1.084103
1	-6.825789	-5.325824	0.423873
1	-5.164135	-5.178377	-0.206721
1	-0.469586	4.684300	-0.830831
1	-4.283538	4.551104	1.238671
6	1.171880	0.189872	-1.036131
16	0.499745	-1.110444	-0.144670
8	-0.367160	-0.655180	0.961178
8	-0.106049	-2.010733	-1.140973
16	2.052085	1.435657	-0.259350
8	2.173026	2.552683	-1.213130
8	1.494560	1.708461	1.080728
6	3.704576	0.833863	0.037782
6	4.558253	0.654723	-1.050113
6	4.095225	0.499002	1.329623
6	5.826613	0.130328	-0.832897
1	4.239578	0.927817	-2.051376
6	5.367314	-0.028852	1.534631
1	3.406410	0.645822	2.153468
6	6.229484	-0.213955	0.457695
1	6.501659	-0.010360	-1.671253
1	5.679389	-0.301746	2.537734
1	7.219108	-0.629401	0.621557
6	1.851244	-1.962619	0.645221
6	2.886058	-2.461058	-0.146033
6	1.858955	-2.107326	2.028566
6	3.946096	-3.115257	0.467620
1	2.867453	-2.328395	-1.223443
6	2.926475	-2.767829	2.632469
1	1.040450	-1.701859	2.613090
6	3.966528	-3.268225	1.854468
1	4.762981	-3.498770	-0.135220
1	2.946023	-2.884738	3.711581
1	4.801186	-3.775305	2.328851
19	-0.769538	1.500940	2.419640
6	1.066684	0.226282	-2.497077
1	1.690883	1.052118	-2.855666
6	1.515706	-0.991995	-3.191415
7	1.961212	-1.901234	-3.756966
9	-0.235637	0.490733	-2.987522
59
5: A1-F (Minima)
6	1.859882	2.654320	-0.635718
6	0.777315	3.347304	-1.053336
6	2.298185	2.705729	0.737929
6	-0.024461	4.140052	-0.131684
6	1.620868	3.637123	1.610256
6	0.514870	4.309225	1.211468
1	1.989974	3.740952	2.628093
6	5.205780	0.388910	1.113168
6	5.867144	-0.712313	0.592559
6	3.918153	0.753402	0.680508
6	5.225486	-1.509335	-0.365167
6	3.275551	-0.084337	-0.259928
6	3.919203	-1.192496	-0.770744
1	2.245295	0.101267	-0.544159
1	2.424220	2.058974	-1.343985
1	5.705133	0.999121	1.861045
6	3.291842	1.914821	1.261417
1	3.642836	2.180173	2.259077
8	-1.108272	4.651617	-0.475945
1	6.866227	-0.948738	0.938368
1	3.420731	-1.847872	-1.477992
8	5.766379	-2.603491	-0.929537
6	7.076756	-2.979966	-0.539223
1	7.802511	-2.193533	-0.773495
1	7.315119	-3.874890	-1.113226
1	7.121695	-3.211337	0.530564
1	-0.026450	4.965153	1.886766
1	0.450048	3.305182	-2.087981
6	-0.916912	0.713631	0.050750
9	0.200566	0.248921	0.734757
16	-0.970570	-0.010188	-1.527472
8	-2.024192	0.669546	-2.308072
8	0.412215	0.026336	-2.033518
16	-2.279975	0.640203	1.114847
8	-1.916483	1.412078	2.313240
8	-3.469128	1.052577	0.339335
6	-2.567908	-1.021689	1.672844
6	-1.683154	-1.576548	2.598396
6	-3.603283	-1.769844	1.118041
6	-1.853227	-2.902302	2.981540
1	-0.883549	-0.974217	3.015595
6	-3.764031	-3.093826	1.513006
1	-4.267910	-1.312101	0.393969
6	-2.891828	-3.658930	2.440928
1	-1.175046	-3.344771	3.704699
1	-4.568221	-3.686736	1.088951
1	-3.019977	-4.694162	2.742308
6	-1.428921	-1.727478	-1.454883
6	-0.652296	-2.584530	-0.672861
6	-2.553991	-2.181589	-2.135424
6	-1.010730	-3.923393	-0.586662
1	0.207959	-2.203079	-0.132443
6	-2.894208	-3.529557	-2.051355
1	-3.142418	-1.482835	-2.720170
6	-2.125404	-4.396718	-1.279777
1	-0.422694	-4.599202	0.026115
1	-3.764541	-3.899449	-2.584734
1	-2.398338	-5.445312	-1.210313
19	-3.046696	3.055767	-1.485167
59
6: A1-H (Minima)
6	1.637457	2.917315	-0.727556
6	0.543609	3.583491	-1.160781
6	1.989297	2.889089	0.671668
6	-0.354232	4.256637	-0.232679
6	1.226720	3.737279	1.559167
6	0.112407	4.382691	1.141363
1	1.536515	3.792594	2.600250
6	4.898127	0.590403	1.208075
6	5.634139	-0.474789	0.714895
6	3.671639	0.975729	0.635835
6	5.129695	-1.217547	-0.361354
6	3.168728	0.195239	-0.430661
6	3.884482	-0.879586	-0.915674
1	2.189118	0.395156	-0.854796
1	2.273863	2.404006	-1.439069
1	5.288667	1.155502	2.050161
6	2.963558	2.087569	1.217687
1	3.222948	2.297887	2.255682
8	-1.462833	4.697843	-0.595419
1	6.582728	-0.727318	1.173175
1	3.489497	-1.492427	-1.719641
8	5.748649	-2.275811	-0.911117
6	7.002047	-2.671273	-0.377165
1	7.743432	-1.870356	-0.470643
1	7.320843	-3.530592	-0.966227
1	6.910819	-2.964288	0.674280
1	-0.495792	4.969297	1.823443
1	0.271436	3.595829	-2.211834
6	-0.814371	0.573562	0.161707
16	-0.959398	0.072026	-1.447767
8	-2.126788	0.695077	-2.114876
8	0.360067	0.268111	-2.084347
16	-2.046398	0.415508	1.309176
8	-1.595819	1.088167	2.541777
8	-3.346428	0.827382	0.726928
6	-2.259135	-1.302819	1.748147
6	-1.342697	-1.888960	2.620643
6	-3.266527	-2.054983	1.150860
6	-1.445328	-3.246574	2.902054
1	-0.567576	-1.281942	3.077987
6	-3.357476	-3.414745	1.434996
1	-3.965574	-1.574025	0.475991
6	-2.449730	-4.009943	2.307213
1	-0.740986	-3.710101	3.586240
1	-4.136569	-4.009690	0.968610
1	-2.523325	-5.071317	2.524471
6	-1.281472	-1.684997	-1.515192
6	-0.398060	-2.546727	-0.865299
6	-2.394303	-2.169819	-2.193250
6	-0.637052	-3.913985	-0.899945
1	0.457004	-2.147336	-0.327057
6	-2.623766	-3.543972	-2.225983
1	-3.066049	-1.470829	-2.679644
6	-1.748981	-4.412772	-1.580284
1	0.038732	-4.592721	-0.389015
1	-3.490587	-3.933045	-2.751680
1	-1.934588	-5.482461	-1.600087
19	-3.370939	2.841547	-1.083361
1	0.188598	0.519010	0.566230
62
7: A1-Me (Minima)
6	2.304001	2.231540	-0.639596
6	1.251779	2.948073	-1.093988
6	2.722911	2.306373	0.739810
6	0.465365	3.799389	-0.210828
6	2.043444	3.264034	1.582411
6	0.970702	3.964901	1.145793
1	2.391089	3.374152	2.607029
6	5.665105	0.060164	1.243527
6	6.387864	-1.019466	0.761884
6	4.387572	0.380468	0.748828
6	5.819097	-1.841744	-0.219980
6	3.818167	-0.483426	-0.215085
6	4.522713	-1.571760	-0.686959
1	2.796951	-0.336936	-0.555481
1	2.869555	1.611578	-1.325683
1	6.107475	0.690675	2.010137
6	3.712800	1.531567	1.294176
1	4.034707	1.817132	2.295991
8	-0.572335	4.368755	-0.600702
1	7.377078	-1.219569	1.155707
1	4.082505	-2.248759	-1.412024
8	6.421954	-2.918044	-0.753422
6	7.726854	-3.246080	-0.304619
1	8.432641	-2.433618	-0.508770
1	8.022693	-4.132139	-0.865388
1	7.732586	-3.474731	0.766620
1	0.434956	4.649514	1.796404
1	0.945434	2.891515	-2.133777
6	-0.866141	0.397916	0.407252
16	-0.692262	-0.200944	-1.178423
8	-1.174950	0.753649	-2.201900
8	0.701543	-0.674237	-1.316231
16	-2.386175	0.923646	0.953075
8	-2.189343	1.801737	2.123245
8	-3.200837	1.446533	-0.169142
6	-3.293327	-0.485151	1.572853
6	-2.953701	-1.018725	2.817385
6	-4.258062	-1.093180	0.772403
6	-3.583505	-2.180012	3.254987
1	-2.219487	-0.517753	3.439542
6	-4.883085	-2.252609	1.220279
1	-4.508774	-0.656189	-0.186719
6	-4.544031	-2.799251	2.456358
1	-3.327154	-2.599007	4.223438
1	-5.632422	-2.732082	0.597952
1	-5.031555	-3.706470	2.800609
6	-1.714495	-1.652441	-1.396292
6	-1.422553	-2.791813	-0.644756
6	-2.811104	-1.619106	-2.252173
6	-2.242285	-3.908042	-0.756634
1	-0.558914	-2.804007	0.012909
6	-3.623905	-2.745621	-2.362142
1	-3.012868	-0.717583	-2.820308
6	-3.342662	-3.885990	-1.614585
1	-2.023225	-4.798031	-0.174591
1	-4.479424	-2.729123	-3.030832
1	-3.980438	-4.760724	-1.698920
19	-2.421755	3.094042	-2.094826
6	0.067452	-0.125426	1.467519
1	1.071928	-0.223653	1.054589
1	0.120889	0.591726	2.291134
1	-0.227963	-1.100592	1.885920
64
8: A1-NHMe (Minima)
6	2.112198	2.362386	-0.686306
6	1.001904	3.035437	-1.064552
6	2.659816	2.503071	0.642937
6	0.287564	3.915189	-0.147910
6	2.044750	3.487486	1.504765
6	0.916688	4.145622	1.145928
1	2.484616	3.647618	2.486371
6	5.592054	0.209547	1.029863
6	6.244070	-0.918264	0.559224
6	4.295067	0.552173	0.603523
6	5.583753	-1.767061	-0.339771
6	3.635757	-0.335740	-0.278977
6	4.269957	-1.470724	-0.738358
1	2.601528	-0.172566	-0.567951
1	2.617892	1.720241	-1.397810
1	6.104944	0.859506	1.733671
6	3.692914	1.743967	1.142467
1	4.105866	2.073549	2.096018
8	-0.794024	4.448552	-0.460273
1	7.249627	-1.135635	0.898539
1	3.758860	-2.163965	-1.398593
8	6.111650	-2.891103	-0.850990
6	7.428022	-3.251194	-0.462912
1	8.151653	-2.482356	-0.754344
1	7.652330	-4.178094	-0.989675
1	7.490167	-3.421862	0.617222
1	0.431323	4.847153	1.817668
1	0.593768	2.917460	-2.062738
6	-0.861120	0.380479	0.229585
16	-0.770174	-0.079065	-1.430613
8	-1.297124	0.952284	-2.359442
8	0.628396	-0.509911	-1.649632
16	-2.370996	0.743971	0.923751
8	-2.248470	1.809892	1.937685
8	-3.355577	0.955240	-0.169240
6	-2.932247	-0.689576	1.830118
6	-2.552131	-0.842094	3.162960
6	-3.653108	-1.682826	1.168494
6	-2.895827	-2.009082	3.839053
1	-1.999853	-0.049402	3.655834
6	-3.994777	-2.843523	1.855323
1	-3.939798	-1.544766	0.131637
6	-3.613655	-3.010209	3.185972
1	-2.605491	-2.135496	4.877769
1	-4.556519	-3.620700	1.345780
1	-3.879287	-3.919937	3.716180
6	-1.797776	-1.511917	-1.736642
6	-1.392765	-2.749384	-1.238977
6	-3.017745	-1.365771	-2.391836
6	-2.224999	-3.852162	-1.395302
1	-0.436760	-2.844584	-0.734479
6	-3.847263	-2.475149	-2.540112
1	-3.304252	-0.390697	-2.767907
6	-3.454608	-3.715103	-2.039449
1	-1.915996	-4.819252	-1.010492
1	-4.801940	-2.369737	-3.046792
1	-4.105659	-4.576664	-2.153026
19	-2.769015	3.093480	-1.730458
7	0.175593	0.111605	1.121397
1	0.963689	0.737934	1.025799
6	0.572894	-1.253656	1.412788
1	1.067557	-1.753701	0.567608
1	1.266258	-1.255594	2.260195
1	-0.308817	-1.835461	1.695988
63
9: A1-OMe (Minima)
6	-3.726985	2.375107	0.318743
6	-3.816970	3.654901	0.753826
6	-2.736579	1.978012	-0.658727
6	-2.928046	4.709853	0.258929
6	-1.887278	3.020244	-1.195911
6	-1.959473	4.299792	-0.756456
1	-1.142923	2.726975	-1.932271
6	-3.371022	-1.580705	-1.549799
6	-3.936434	-2.786268	-1.163541
6	-3.170523	-0.529391	-0.639975
6	-4.284591	-2.982799	0.178996
6	-3.510985	-0.757991	0.709704
6	-4.053896	-1.960813	1.112861
1	-3.289861	-0.003890	1.456814
1	-4.438442	1.636134	0.672830
1	-3.092712	-1.438549	-2.590097
6	-2.565664	0.693009	-1.115929
1	-1.878036	0.572851	-1.951525
8	-3.006277	5.875798	0.668589
1	-4.090650	-3.564404	-1.901323
1	-4.292963	-2.146575	2.154871
8	-4.821042	-4.114515	0.668743
6	-5.044126	-5.190269	-0.227938
1	-5.749034	-4.909487	-1.018093
1	-5.472009	-5.994781	0.369406
1	-4.106190	-5.531338	-0.679582
1	-1.298505	5.068334	-1.147167
1	-4.580869	3.952980	1.466315
6	0.622979	-0.635046	-0.705693
16	0.686940	-1.230241	0.913393
8	0.077258	-0.259830	1.848572
8	0.114445	-2.587174	0.870374
16	1.274355	0.905319	-1.109663
8	0.780178	1.251198	-2.457266
8	1.029838	1.868981	-0.013493
6	3.044249	0.768578	-1.261167
6	3.584940	0.149438	-2.388341
6	3.854611	1.189673	-0.208802
6	4.961070	-0.042522	-2.459020
1	2.934343	-0.167188	-3.195475
6	5.229214	0.993967	-0.292143
1	3.406419	1.662715	0.657456
6	5.781743	0.377399	-1.412932
1	5.393811	-0.519298	-3.333352
1	5.868010	1.317668	0.523655
1	6.855061	0.223479	-1.472179
6	2.381726	-1.405081	1.442179
6	3.229001	-2.231093	0.700625
6	2.855649	-0.672774	2.526890
6	4.567229	-2.324196	1.062457
1	2.842792	-2.775274	-0.154671
6	4.197216	-0.781841	2.885748
1	2.173865	-0.033003	3.076891
6	5.050985	-1.603967	2.155142
1	5.236803	-2.957640	0.488760
1	4.574975	-0.219403	3.734389
1	6.097662	-1.681723	2.433453
19	-0.457532	2.290028	2.093995
8	1.057827	-1.585181	-1.625153
6	0.007104	-2.116226	-2.419047
1	-0.467163	-1.324800	-3.009633
1	0.462371	-2.848484	-3.091087
1	-0.743043	-2.605244	-1.790987
62
10: A2-CF3 (Minima)
6	-2.282456	2.182166	0.578323
6	-2.691617	3.503775	0.560916
6	-1.681855	1.566310	-0.535533
6	-2.567487	4.351753	-0.602324
6	-1.572884	2.356619	-1.694432
6	-1.970486	3.684975	-1.732269
1	-1.149864	1.912144	-2.591439
6	-3.326447	-1.372734	-1.103708
6	-4.482206	-2.084486	-0.786720
6	-2.540666	-0.759155	-0.129119
6	-4.870776	-2.197537	0.548174
6	-2.945479	-0.889528	1.206488
6	-4.087843	-1.596286	1.541112
1	-2.349385	-0.468905	2.006761
1	-2.428100	1.616776	1.492433
1	-3.038353	-1.293041	-2.149076
6	-1.365360	0.080050	-0.607380
1	-1.295445	-0.135116	-1.677994
8	-2.939826	5.561157	-0.619795
1	-5.059766	-2.540583	-1.582214
1	-4.393301	-1.699431	2.577716
8	-5.969120	-2.862843	0.978308
6	-6.780981	-3.485287	0.001601
1	-7.188571	-2.754263	-0.706652
1	-7.601063	-3.956482	0.543703
1	-6.226144	-4.251789	-0.552310
1	-1.860433	4.253424	-2.654031
1	-3.148445	3.935862	1.449487
6	0.074445	-0.445177	-0.157247
16	0.541249	-0.014145	1.610461
8	0.209558	1.397022	1.802588
8	-0.113277	-1.026851	2.437870
16	1.287687	0.375163	-1.383762
8	0.602134	0.369283	-2.675701
8	1.669927	1.643444	-0.750931
6	2.767383	-0.577569	-1.610454
6	2.756170	-1.624557	-2.533242
6	3.929149	-0.182389	-0.955845
6	3.938053	-2.314692	-2.766126
1	1.844846	-1.889500	-3.055526
6	5.104728	-0.883736	-1.202244
1	3.916401	0.662001	-0.279476
6	5.106687	-1.951021	-2.096172
1	3.947987	-3.134384	-3.476856
1	6.017201	-0.589362	-0.694376
1	6.026067	-2.497126	-2.282761
6	2.289915	-0.175104	1.884655
6	2.843988	-1.434381	2.113199
6	3.035625	0.993298	2.036801
6	4.192835	-1.519747	2.436351
1	2.236063	-2.327499	2.048125
6	4.379753	0.891655	2.377788
1	2.569506	1.959322	1.894054
6	4.959447	-0.362295	2.561932
1	4.641902	-2.493091	2.603080
1	4.972177	1.792694	2.497297
1	6.011155	-0.437734	2.819414
19	0.418116	3.774689	0.371978
6	0.136872	-1.978019	-0.361368
9	-0.707201	-2.659728	0.397418
9	-0.145873	-2.262696	-1.642345
9	1.362205	-2.463176	-0.104160
63
11: A2-CH2CN (Minima)
6	-2.467515	2.039747	0.552587
6	-2.944140	3.338584	0.562130
6	-1.808721	1.487495	-0.562656
6	-2.837638	4.226129	-0.573037
6	-1.717705	2.316844	-1.697004
6	-2.181629	3.623702	-1.706684
1	-1.254066	1.920992	-2.596532
6	-3.244719	-1.597958	-1.138794
6	-4.313261	-2.425420	-0.801538
6	-2.499145	-0.911536	-0.177885
6	-4.656510	-2.586058	0.541641
6	-2.862207	-1.088391	1.166085
6	-3.918170	-1.911200	1.520876
1	-2.308192	-0.599698	1.957265
1	-2.603604	1.442103	1.446769
1	-2.992325	-1.482595	-2.190244
6	-1.407278	0.025823	-0.669257
1	-1.353084	-0.162436	-1.746880
8	-3.272472	5.414084	-0.565842
1	-4.859967	-2.933305	-1.587304
1	-4.190488	-2.045799	2.562943
8	-5.668841	-3.362890	0.990405
6	-6.437469	-4.059244	0.027767
1	-6.934629	-3.368835	-0.663566
1	-7.191298	-4.614625	0.585871
1	-5.821103	-4.761657	-0.545414
1	-2.081151	4.223470	-2.609528
1	-3.444359	3.719737	1.450615
6	0.073676	-0.457318	-0.269640
16	0.487621	-0.125860	1.524877
8	-0.029557	1.207610	1.845369
8	-0.033552	-1.306294	2.221463
16	1.224214	0.438385	-1.438041
8	0.534146	0.456706	-2.730921
8	1.603758	1.697301	-0.780136
6	2.680154	-0.537022	-1.694584
6	2.649132	-1.489440	-2.715872
6	3.829024	-0.295162	-0.947032
6	3.787267	-2.248062	-2.953460
1	1.756236	-1.619868	-3.317305
6	4.959771	-1.063691	-1.198397
1	3.844648	0.485337	-0.197319
6	4.934735	-2.043617	-2.188172
1	3.779298	-2.995603	-3.739639
1	5.861091	-0.890191	-0.619871
1	5.820434	-2.642513	-2.375806
6	2.233668	-0.075226	1.859085
6	2.901349	-1.258577	2.167597
6	2.861346	1.166552	1.964350
6	4.246168	-1.197209	2.516971
1	2.381693	-2.206998	2.140502
6	4.202049	1.213874	2.325704
1	2.310664	2.075694	1.770112
6	4.896957	0.032344	2.585634
1	4.781104	-2.112927	2.745383
1	4.702247	2.173251	2.405904
1	5.946372	0.073535	2.859791
19	0.158923	3.697278	0.431657
6	0.102823	-1.969578	-0.550634
1	-0.726179	-2.410246	0.011887
1	-0.132128	-2.120373	-1.611202
6	1.285532	-2.753314	-0.231630
7	2.163828	-3.466529	0.020730
62
12: A2-CH2F (Minima)
6	-2.349683	2.066849	0.611330
6	-2.756333	3.389696	0.641700
6	-1.741608	1.495674	-0.520978
6	-2.620608	4.281810	-0.486547
6	-1.614531	2.331027	-1.645688
6	-2.009840	3.660523	-1.635500
1	-1.178481	1.920252	-2.553692
6	-3.314751	-1.496811	-1.176399
6	-4.426472	-2.279114	-0.870339
6	-2.544118	-0.877754	-0.190890
6	-4.788226	-2.460555	0.464995
6	-2.924931	-1.075010	1.144855
6	-4.024121	-1.853050	1.468480
1	-2.345569	-0.644845	1.952117
1	-2.502061	1.464788	1.501052
1	-3.049069	-1.362945	-2.222451
6	-1.404888	0.021245	-0.649051
1	-1.347194	-0.150680	-1.728917
8	-2.994370	5.490891	-0.461761
1	-4.991794	-2.735875	-1.674164
1	-4.310339	-2.005577	2.504414
8	-5.842477	-3.198040	0.884585
6	-6.635902	-3.827939	-0.103039
1	-7.092597	-3.094771	-0.778177
1	-7.421113	-4.361006	0.433207
1	-6.049975	-4.543525	-0.691767
1	-1.887498	4.266021	-2.531795
1	-3.220416	3.788300	1.542090
6	0.040200	-0.517921	-0.236644
16	0.521522	-0.165720	1.530208
8	0.176391	1.228491	1.826129
8	-0.111845	-1.240425	2.301266
16	1.228778	0.290682	-1.435675
8	0.555397	0.230484	-2.738086
8	1.600768	1.588939	-0.853480
6	2.717422	-0.656680	-1.618970
6	2.702076	-1.783057	-2.442044
6	3.889204	-0.183806	-1.039248
6	3.888743	-2.474000	-2.644894
1	1.785429	-2.104258	-2.923950
6	5.071500	-0.884520	-1.255578
1	3.874619	0.715531	-0.437029
6	5.068711	-2.029987	-2.046462
1	3.894746	-3.355499	-3.277457
1	5.991992	-0.530857	-0.803065
1	5.992829	-2.575747	-2.209486
6	2.276580	-0.316023	1.782337
6	2.854355	-1.578098	1.914510
6	3.006991	0.851085	2.000655
6	4.206860	-1.662792	2.221466
1	2.260381	-2.471337	1.774718
6	4.357121	0.749389	2.317936
1	2.523424	1.816987	1.933673
6	4.957278	-0.504306	2.416543
1	4.673605	-2.637689	2.315762
1	4.937547	1.650194	2.488281
1	6.012871	-0.579605	2.658120
19	0.375328	3.628882	0.452424
6	0.004113	-2.028513	-0.448331
1	-0.744234	-2.454806	0.219846
1	-0.273058	-2.237926	-1.486898
9	1.216466	-2.630018	-0.180833
63
13: A2-CHFCN (Minima)
6	-1.811401	2.269594	0.780666
6	-1.910034	3.645632	0.904409
6	-1.533273	1.650758	-0.450109
6	-1.740112	4.545885	-0.205758
6	-1.479546	2.499460	-1.570470
6	-1.580065	3.878049	-1.468459
1	-1.326480	2.060140	-2.552488
6	-3.584548	-0.979554	-1.214683
6	-4.819417	-1.554506	-0.927744
6	-2.697304	-0.573496	-0.215889
6	-5.194337	-1.741743	0.403792
6	-3.098484	-0.759597	1.112987
6	-4.321007	-1.338724	1.418284
1	-2.456403	-0.454597	1.928773
1	-1.934875	1.664146	1.668582
1	-3.308086	-0.846134	-2.257859
6	-1.433370	0.148798	-0.668548
1	-1.434823	0.039709	-1.758829
8	-1.682631	5.810628	-0.071190
1	-5.469191	-1.850805	-1.743033
1	-4.621434	-1.483993	2.451447
8	-6.364768	-2.294432	0.805539
6	-7.267883	-2.713783	-0.198430
1	-7.590206	-1.873954	-0.825427
1	-8.132529	-3.125125	0.322905
1	-6.827861	-3.489682	-0.836174
1	-1.510298	4.493956	-2.363579
1	-2.103965	4.085163	1.881646
6	-0.036505	-0.577040	-0.350396
16	0.265506	-0.851993	1.481073
8	-0.380785	0.237722	2.208858
8	-0.164567	-2.237278	1.690752
16	1.257127	0.495278	-1.205175
8	0.680986	0.771977	-2.522365
8	1.608277	1.574970	-0.277640
6	2.720429	-0.450136	-1.536468
6	2.778578	-1.156768	-2.741022
6	3.805846	-0.391101	-0.666702
6	3.930981	-1.869980	-3.041649
1	1.946484	-1.129447	-3.436003
6	4.953182	-1.108516	-0.984808
1	3.761420	0.216236	0.228386
6	5.009831	-1.856567	-2.158564
1	3.988909	-2.429193	-3.969364
1	5.803890	-1.077404	-0.312245
1	5.907654	-2.418143	-2.396802
6	1.980813	-0.749864	1.925813
6	2.739592	-1.915642	1.992382
6	2.472842	0.479634	2.368070
6	4.045839	-1.834026	2.464825
1	2.316868	-2.864263	1.686213
6	3.779254	0.543905	2.836492
1	1.840215	1.357915	2.342002
6	4.565863	-0.608902	2.875656
1	4.653943	-2.730953	2.515623
1	4.181519	1.492134	3.177645
1	5.586059	-0.551785	3.241990
19	1.152553	4.247228	0.185263
6	-0.023806	-1.939573	-1.099548
1	0.021226	-1.707867	-2.172540
6	1.089290	-2.853431	-0.793481
7	1.907720	-3.652368	-0.612662
9	-1.169587	-2.648961	-0.875791
59
14: A2-F (Minima)
6	2.203936	2.095886	-0.802801
6	2.623908	3.407450	-0.953474
6	1.868451	1.558958	0.455023
6	2.755535	4.324386	0.154312
6	1.982334	2.429959	1.555958
6	2.390766	3.746899	1.425445
1	1.725413	2.052941	2.544821
6	2.418469	-2.145931	1.097098
6	3.280805	-3.207788	0.835930
6	2.401796	-0.990631	0.313138
6	4.169303	-3.119451	-0.237202
6	3.309349	-0.918035	-0.748186
6	4.179785	-1.961015	-1.021580
1	3.354942	-0.032408	-1.368041
1	2.108742	1.487215	-1.697127
1	1.742592	-2.226217	1.944277
6	1.444387	0.129019	0.704538
1	1.361259	0.042275	1.794486
8	3.133778	5.524314	0.017769
1	3.256875	-4.081852	1.476201
1	4.884087	-1.896075	-1.845129
8	5.053953	-4.083616	-0.586096
6	5.070528	-5.267974	0.186895
1	5.331107	-5.062054	1.231774
1	5.834717	-5.908020	-0.254501
1	4.103294	-5.783158	0.152479
1	2.461100	4.381767	2.306713
1	2.874218	3.780333	-1.945118
6	-0.011746	-0.191088	0.285156
9	-0.259656	-1.527602	0.441707
16	-0.435343	0.129772	-1.501675
8	-0.557466	1.570010	-1.739175
8	0.555612	-0.645240	-2.247940
16	-1.197771	0.632420	1.505199
8	-0.516363	0.575729	2.800790
8	-1.622190	1.927653	0.959968
6	-2.604300	-0.436475	1.586806
6	-2.489575	-1.657975	2.251811
6	-3.805962	0.001059	1.038504
6	-3.611900	-2.471150	2.338505
1	-1.546610	-1.961449	2.692004
6	-4.921349	-0.823372	1.141049
1	-3.860567	0.965950	0.548449
6	-4.821527	-2.055986	1.781306
1	-3.543633	-3.428033	2.845316
1	-5.865945	-0.501638	0.715578
1	-5.694244	-2.697579	1.852339
6	-2.037395	-0.582466	-1.746822
6	-2.215163	-1.964296	-1.662942
6	-3.074768	0.277507	-2.103111
6	-3.479401	-2.483958	-1.910884
1	-1.387914	-2.616409	-1.410475
6	-4.327178	-0.263422	-2.371579
1	-2.893767	1.344621	-2.166781
6	-4.529500	-1.637235	-2.265225
1	-3.642648	-3.553933	-1.836591
1	-5.145636	0.390379	-2.654282
1	-5.512075	-2.054012	-2.462905
19	-0.467089	3.958034	-0.426515
59
15: A2-H (Minima)
6	2.459299	1.769991	-0.745393
6	2.954200	3.038493	-1.001313
6	1.991990	1.395787	0.528492
6	3.033417	4.068807	0.007322
6	2.068670	2.370291	1.538463
6	2.554127	3.647841	1.300988
1	1.714790	2.115282	2.536294
6	1.782815	-2.475215	0.746467
6	2.552046	-3.607973	0.493287
6	2.249319	-1.184983	0.485525
6	3.840733	-3.464490	-0.025407
6	3.552270	-1.064441	-0.006666
6	4.336292	-2.180118	-0.262832
1	3.965562	-0.079081	-0.188676
1	2.425254	1.048427	-1.558244
1	0.797661	-2.634361	1.178832
6	1.406947	0.038540	0.845493
1	1.303112	0.005692	1.937492
8	3.464712	5.236948	-0.228960
1	2.139859	-4.586372	0.710969
1	5.345080	-2.073024	-0.649642
8	4.673873	-4.493491	-0.315611
6	4.200248	-5.804793	-0.080135
1	3.970661	-5.965407	0.980014
1	5.005121	-6.476858	-0.378635
1	3.307258	-6.022873	-0.677978
1	2.592998	4.372394	2.112625
1	3.307892	3.287104	-2.000546
6	-0.066884	-0.140199	0.384674
16	-0.344686	0.096742	-1.407446
8	-0.392881	1.518316	-1.763048
8	0.642584	-0.765393	-2.059586
16	-1.205967	0.821234	1.470662
8	-0.590545	0.814550	2.800830
8	-1.547933	2.104268	0.843075
6	-2.670442	-0.171504	1.552892
6	-2.617517	-1.376383	2.253998
6	-3.836471	0.284858	0.948869
6	-3.766354	-2.154361	2.323676
1	-1.703853	-1.692178	2.748042
6	-4.980261	-0.502784	1.035303
1	-3.840149	1.232370	0.422494
6	-4.942329	-1.718490	1.713267
1	-3.745521	-3.096905	2.860645
1	-5.898378	-0.167405	0.564659
1	-5.836572	-2.331121	1.770117
6	-1.960699	-0.570628	-1.692700
6	-2.199976	-1.921730	-1.443084
6	-2.938617	0.269716	-2.216624
6	-3.466351	-2.430435	-1.701682
1	-1.414003	-2.568229	-1.064459
6	-4.194973	-0.260742	-2.492181
1	-2.710526	1.314167	-2.397974
6	-4.458410	-1.602064	-2.227076
1	-3.677124	-3.475468	-1.500759
1	-4.969912	0.377789	-2.903410
1	-5.444306	-2.008124	-2.430265
19	-0.144259	3.951158	-0.601440
1	-0.380577	-1.174968	0.548953
62
16: A2-Me (Minima)
6	2.236509	2.036984	-0.756980
6	2.638939	3.359526	-0.829669
6	1.741665	1.470701	0.431186
6	2.609770	4.255039	0.303625
6	1.715491	2.309792	1.558636
6	2.112060	3.639230	1.508317
1	1.358837	1.901787	2.502891
6	3.198645	-1.594005	1.179102
6	4.283346	-2.428737	0.915395
6	2.493892	-0.939464	0.167269
6	4.686614	-2.627595	-0.405078
6	2.916202	-1.156210	-1.152467
6	3.989847	-1.985063	-1.435030
1	2.382722	-0.702142	-1.977467
1	2.298700	1.431404	-1.656652
1	2.900341	-1.448154	2.214796
6	1.379560	0.007462	0.590064
1	1.315600	-0.143347	1.672604
8	2.975099	5.466276	0.237605
1	4.795610	-2.911070	1.739731
1	4.307235	-2.151968	-2.459825
8	5.721339	-3.414450	-0.785878
6	6.444525	-4.080654	0.230701
1	6.909416	-3.370008	0.924279
1	7.223641	-4.651516	-0.274841
1	5.802811	-4.766812	0.796051
1	2.073226	4.249832	2.408765
1	3.012136	3.757675	-1.771577
6	-0.073641	-0.476804	0.185711
16	-0.592268	0.020333	-1.529060
8	-0.519546	1.475556	-1.688348
8	0.204552	-0.826910	-2.423445
16	-1.224588	0.272835	1.474393
8	-0.505390	0.164352	2.749813
8	-1.667650	1.593730	1.002392
6	-2.671157	-0.745633	1.637379
6	-2.589589	-1.939740	2.356168
6	-3.879447	-0.273394	1.135744
6	-3.740447	-2.701090	2.516358
1	-1.649735	-2.259713	2.791613
6	-5.024420	-1.044018	1.308758
1	-3.918219	0.682387	0.629729
6	-4.952025	-2.258988	1.984835
1	-3.692487	-3.636052	3.064745
1	-5.971338	-0.690506	0.914407
1	-5.846996	-2.859855	2.112495
6	-2.293133	-0.434033	-1.763792
6	-2.636859	-1.771881	-1.963080
6	-3.233105	0.588655	-1.874073
6	-3.965954	-2.088612	-2.217423
1	-1.879893	-2.547756	-1.945880
6	-4.554250	0.257746	-2.156080
1	-2.926258	1.619607	-1.741656
6	-4.921217	-1.077142	-2.310839
1	-4.251920	-3.125283	-2.360982
1	-5.297083	1.043482	-2.247308
1	-5.955761	-1.331427	-2.518890
19	-0.508019	3.726812	-0.221598
6	-0.157146	-1.993059	0.285746
1	0.472684	-2.433981	-0.487616
1	0.237729	-2.309212	1.254739
1	-1.174236	-2.369992	0.180874
64
17: A2-NHMe (Minima)
6	2.317185	2.061847	-0.607745
6	2.755384	3.374089	-0.618190
6	1.742034	1.472448	0.533423
6	2.692051	4.235653	0.540399
6	1.692327	2.274739	1.687827
6	2.122286	3.594141	1.698731
1	1.286090	1.846362	2.600858
6	3.292413	-1.530349	1.089188
6	4.389019	-2.317955	0.743605
6	2.489231	-0.906382	0.130973
6	4.700376	-2.501549	-0.604000
6	2.817062	-1.111848	-1.218567
6	3.900236	-1.894553	-1.580049
1	2.204107	-0.684058	-2.001844
1	2.416548	1.480341	-1.518973
1	3.064508	-1.393411	2.143651
6	1.376552	0.003858	0.629743
1	1.327046	-0.197687	1.704851
8	3.092127	5.436738	0.531809
1	4.980824	-2.777392	1.526550
1	4.146060	-2.053377	-2.625440
8	5.735069	-3.243289	-1.061421
6	6.564379	-3.873129	-0.103456
1	7.047345	-3.139501	0.552505
1	7.327707	-4.408376	-0.668309
1	5.999836	-4.586692	0.508107
1	2.058234	4.174343	2.617609
1	3.189599	3.788871	-1.526222
6	-0.074756	-0.516184	0.229089
16	-0.607529	0.033988	-1.543082
8	-0.268090	1.451396	-1.742145
8	0.006938	-0.981612	-2.409944
16	-1.240090	0.291625	1.498212
8	-0.515159	0.313149	2.775974
8	-1.749552	1.557467	0.936116
6	-2.600020	-0.818004	1.742280
6	-2.408551	-1.908900	2.591899
6	-3.817536	-0.576276	1.113826
6	-3.458961	-2.798568	2.777517
1	-1.453482	-2.053737	3.083207
6	-4.861154	-1.474836	1.313328
1	-3.946004	0.296951	0.486834
6	-4.677868	-2.586719	2.132142
1	-3.327220	-3.657816	3.426960
1	-5.815434	-1.302120	0.826496
1	-5.492723	-3.289130	2.277604
6	-2.371070	-0.073500	-1.819184
6	-2.927006	-1.270548	-2.265030
6	-3.133850	1.090438	-1.730654
6	-4.286349	-1.317096	-2.555411
1	-2.304886	-2.146157	-2.403112
6	-4.489064	1.035052	-2.036518
1	-2.674989	2.018780	-1.420715
6	-5.067846	-0.170437	-2.430900
1	-4.730260	-2.247951	-2.892561
1	-5.091900	1.934480	-1.964970
1	-6.128165	-0.211407	-2.659502
19	-0.379029	3.687368	-0.191021
6	-1.032378	-2.843142	-0.139970
1	-0.792801	-3.094081	-1.179508
1	-0.996468	-3.754953	0.460103
1	-2.051495	-2.462459	-0.088412
7	-0.087491	-1.896139	0.421356
1	0.858410	-2.261184	0.423165
63
18: A2-OMe (Minima)
6	-2.218966	2.013082	0.696583
6	-2.612534	3.337482	0.781054
6	-1.678404	1.467084	-0.481017
6	-2.525659	4.255106	-0.331118
6	-1.603205	2.325789	-1.591553
6	-1.988434	3.657067	-1.527827
1	-1.217132	1.932950	-2.529456
6	-3.339521	-1.380549	-1.223220
6	-4.491143	-2.117564	-0.957466
6	-2.521066	-0.882282	-0.207524
6	-4.850474	-2.371387	0.367361
6	-2.905056	-1.140590	1.114855
6	-4.045276	-1.875793	1.398577
1	-2.289388	-0.802141	1.938884
1	-2.332852	1.386614	1.576593
1	-3.074515	-1.191580	-2.260837
6	-1.349209	-0.010309	-0.635340
1	-1.268248	-0.181049	-1.715158
8	-2.876662	5.469694	-0.254464
1	-5.089553	-2.483999	-1.783395
1	-4.330467	-2.081935	2.425622
8	-5.940514	-3.078495	0.748460
6	-6.774573	-3.595305	-0.270395
1	-7.197397	-2.794136	-0.887988
1	-7.582718	-4.122389	0.237037
1	-6.232929	-4.298188	-0.914417
1	-1.909322	4.285053	-2.413474
1	-3.023138	3.718816	1.714292
6	0.085197	-0.456988	-0.204464
16	0.595614	-0.035295	1.563013
8	0.468955	1.398883	1.850508
8	-0.154401	-0.989469	2.392890
16	1.275224	0.394849	-1.433650
8	0.603931	0.323491	-2.736949
8	1.669084	1.703834	-0.889835
6	2.738403	-0.602030	-1.562912
6	2.675461	-1.847121	-2.190237
6	3.943135	-0.046374	-1.145461
6	3.852043	-2.565751	-2.356377
1	1.727552	-2.241641	-2.534673
6	5.113937	-0.775143	-1.329458
1	3.957305	0.935111	-0.687661
6	5.066766	-2.033226	-1.923033
1	3.821871	-3.541000	-2.831307
1	6.060630	-0.357717	-1.002742
1	5.982202	-2.601123	-2.057375
6	2.313459	-0.454985	1.706466
6	2.712326	-1.791585	1.662972
6	3.213886	0.573809	1.973791
6	4.054328	-2.091462	1.859396
1	1.990754	-2.579044	1.485167
6	4.550230	0.254292	2.189962
1	2.866115	1.599444	2.015556
6	4.968961	-1.072344	2.123462
1	4.385143	-3.123832	1.815161
1	5.263736	1.043351	2.404052
1	6.014760	-1.316070	2.282501
19	0.499541	3.727887	0.460967
8	0.440367	-1.764805	-0.405215
6	-0.379484	-2.892245	-0.066505
1	-1.201706	-3.001654	-0.773131
1	0.297701	-3.743289	-0.149443
1	-0.759928	-2.812412	0.951442
62
19: TSA-CF3 (TS, IF = 330.29i cm**-1)
6	-2.386421	2.452048	0.436266
6	-2.530607	3.817561	0.501392
6	-1.750874	1.810528	-0.658990
6	-2.064718	4.706697	-0.545973
6	-1.290371	2.660872	-1.700727
6	-1.429455	4.028271	-1.656229
1	-0.812058	2.203143	-2.561805
6	-3.469799	-1.257042	-1.199162
6	-4.544701	-2.048841	-0.807112
6	-2.733677	-0.499563	-0.283604
6	-4.891394	-2.111003	0.544176
6	-3.091077	-0.586399	1.071052
6	-4.148592	-1.377938	1.479325
1	-2.512136	-0.066698	1.824312
1	-2.784099	1.856094	1.248974
1	-3.203127	-1.223723	-2.252165
6	-1.668206	0.374560	-0.832068
1	-1.446218	0.116004	-1.864946
8	-2.195667	5.955384	-0.487330
1	-5.092540	-2.610051	-1.554794
1	-4.416424	-1.451994	2.528536
8	-5.908022	-2.848639	1.043262
6	-6.676103	-3.612218	0.131981
1	-7.169241	-2.972964	-0.609435
1	-7.432849	-4.122815	0.727546
1	-6.059794	-4.356332	-0.385736
1	-1.076278	4.641112	-2.482621
1	-3.035567	4.271714	1.351196
6	0.117678	-0.496714	-0.274106
16	0.408163	-0.271655	1.496749
8	0.069128	1.118566	1.823565
8	-0.314768	-1.347385	2.177430
16	1.303968	0.386722	-1.322985
8	0.715892	0.467593	-2.662702
8	1.633305	1.621342	-0.594840
6	2.826078	-0.512102	-1.518827
6	2.888923	-1.545471	-2.454157
6	3.945356	-0.101499	-0.802046
6	4.098677	-2.201213	-2.641968
1	2.010198	-1.826840	-3.022794
6	5.150981	-0.765780	-1.003715
1	3.872022	0.724435	-0.105867
6	5.225177	-1.816492	-1.914062
1	4.164112	-3.009852	-3.362634
1	6.029562	-0.458986	-0.445665
1	6.167184	-2.334282	-2.065966
6	2.129730	-0.493739	1.898002
6	2.676346	-1.776893	1.884736
6	2.869522	0.608501	2.319230
6	4.003887	-1.943093	2.260150
1	2.078242	-2.629012	1.588050
6	4.194323	0.426129	2.702919
1	2.409514	1.586986	2.359665
6	4.762828	-0.845116	2.662693
1	4.444486	-2.934484	2.243589
1	4.779626	1.278273	3.032914
1	5.798839	-0.983005	2.955837
19	0.661301	3.631406	0.887627
6	-0.028725	-1.956598	-0.682230
9	-0.991789	-2.602339	-0.036052
9	-0.304888	-2.038109	-1.997241
9	1.098907	-2.681120	-0.487605
63
20: TSA-CH2CN (TS, IF = 252.44i cm**-1)
6	-2.717516	2.241376	0.410398
6	-2.985813	3.583923	0.522419
6	-1.973791	1.706817	-0.676417
6	-2.550530	4.556479	-0.463026
6	-1.538564	2.641652	-1.657476
6	-1.798156	3.987580	-1.563100
1	-0.978967	2.265115	-2.509038
6	-3.289002	-1.585780	-1.300714
6	-4.226865	-2.539490	-0.918247
6	-2.682652	-0.723853	-0.377739
6	-4.567999	-2.660077	0.430979
6	-3.031036	-0.875259	0.976476
6	-3.954887	-1.822966	1.373651
1	-2.545447	-0.272676	1.733721
1	-3.105383	1.576698	1.172925
1	-3.032466	-1.500374	-2.353620
6	-1.755191	0.299591	-0.906416
1	-1.495121	0.102950	-1.944709
8	-2.800581	5.782634	-0.365170
1	-4.675225	-3.176254	-1.671439
1	-4.213805	-1.943224	2.420686
8	-5.457519	-3.548575	0.920811
6	-6.089809	-4.424015	0.004417
1	-6.674329	-3.869973	-0.738872
1	-6.758432	-5.048861	0.596240
1	-5.359408	-5.059372	-0.509320
1	-1.458226	4.666762	-2.341640
1	-3.572442	3.953946	1.360210
6	0.155934	-0.470028	-0.391171
16	0.347998	-0.364809	1.385372
8	-0.175050	0.939335	1.824401
8	-0.269229	-1.595252	1.897535
16	1.254029	0.531060	-1.366876
8	0.647154	0.623578	-2.702746
8	1.527145	1.757033	-0.596114
6	2.802741	-0.302475	-1.621352
6	2.910382	-1.182824	-2.698971
6	3.879672	-0.044091	-0.777675
6	4.116134	-1.840479	-2.909346
1	2.069936	-1.333610	-3.367752
6	5.080287	-0.709058	-1.001227
1	3.782919	0.670742	0.029995
6	5.195314	-1.610685	-2.057092
1	4.213959	-2.529106	-3.742236
1	5.925074	-0.518702	-0.347261
1	6.134307	-2.129274	-2.224224
6	2.052154	-0.407450	1.908154
6	2.711426	-1.633753	1.972539
6	2.674242	0.772108	2.313869
6	4.032097	-1.665929	2.407060
1	2.203289	-2.547279	1.690997
6	3.992320	0.725877	2.754805
1	2.131896	1.707088	2.296348
6	4.673865	-0.489937	2.789845
1	4.557518	-2.614299	2.451251
1	4.484491	1.639469	3.072251
1	5.704704	-0.521693	3.128500
19	0.202466	3.524396	0.956366
6	-0.001262	-1.886374	-0.915645
1	-0.898216	-2.316359	-0.458356
1	-0.198485	-1.834997	-1.993162
6	1.082620	-2.839227	-0.697682
7	1.903790	-3.638601	-0.519432
62
21: TSA-CH2F (TS, IF = 267.80i cm**-1)
6	2.490241	2.335942	-0.511166
6	2.624420	3.693974	-0.673480
6	1.850934	1.772680	0.625069
6	2.144971	4.652569	0.305624
6	1.370346	2.693171	1.598100
6	1.500952	4.053177	1.457257
1	0.882701	2.292468	2.483505
6	3.463667	-1.356075	1.343055
6	4.478844	-2.236798	0.982157
6	2.766038	-0.596915	0.396650
6	4.807321	-2.385772	-0.367104
6	3.104141	-0.774057	-0.955764
6	4.104722	-1.650658	-1.331660
1	2.552321	-0.253234	-1.728085
1	2.900769	1.684481	-1.273764
1	3.218733	-1.247137	2.396619
6	1.755403	0.361297	0.900967
1	1.529064	0.181362	1.950109
8	2.274727	5.893346	0.160904
1	4.996987	-2.795356	1.752554
1	4.357036	-1.791984	-2.377737
8	5.768158	-3.210388	-0.836729
6	6.496126	-3.977623	0.104608
1	7.037148	-3.336399	0.809904
1	7.211830	-4.563619	-0.471819
1	5.838906	-4.654667	0.662280
1	1.133604	4.723148	2.231450
1	3.134380	4.090778	-1.548581
6	-0.079136	-0.556125	0.422826
16	-0.353086	-0.523647	-1.342481
8	-0.019495	0.815517	-1.857378
8	0.383211	-1.676572	-1.877347
16	-1.231334	0.390477	1.392733
8	-0.680970	0.400253	2.757186
8	-1.464189	1.662692	0.687731
6	-2.826489	-0.392328	1.513666
6	-2.990819	-1.498911	2.345345
6	-3.896273	0.171752	0.825087
6	-4.253689	-2.066815	2.459281
1	-2.150393	-1.907736	2.893370
6	-5.155929	-0.404175	0.952588
1	-3.737459	1.043330	0.201952
6	-5.332361	-1.524009	1.760954
1	-4.397593	-2.930864	3.100057
1	-5.996348	0.021248	0.413885
1	-6.315972	-1.974126	1.853947
6	-2.073324	-0.796750	-1.720170
6	-2.644868	-2.037203	-1.436694
6	-2.791264	0.207944	-2.362646
6	-3.970017	-2.258703	-1.788991
1	-2.068366	-2.802443	-0.931764
6	-4.116610	-0.030122	-2.715099
1	-2.312960	1.150614	-2.598132
6	-4.704969	-1.258264	-2.424570
1	-4.431552	-3.214793	-1.564364
1	-4.686439	0.745375	-3.216964
1	-5.740683	-1.438517	-2.695340
19	-0.587463	3.377067	-1.152630
6	0.202387	-1.927733	0.957970
1	1.009253	-2.375328	0.377607
1	0.499765	-1.848315	2.007897
9	-0.888033	-2.799050	0.901028
63
22: TSA-CHFCN (TS, IF = 338.34i cm**-1)
6	-2.576171	2.221740	0.418696
6	-2.872101	3.561101	0.511334
6	-1.856155	1.677855	-0.677809
6	-2.489870	4.521242	-0.506626
6	-1.480257	2.598500	-1.693700
6	-1.765865	3.941708	-1.618402
1	-0.949925	2.218197	-2.560975
6	-3.437739	-1.393273	-1.263059
6	-4.487651	-2.219702	-0.876038
6	-2.671241	-0.682766	-0.335046
6	-4.780022	-2.364894	0.482144
6	-2.979708	-0.844709	1.023392
6	-4.011903	-1.673667	1.426768
1	-2.390495	-0.343131	1.780795
1	-2.919820	1.565582	1.209164
1	-3.214372	-1.296464	-2.322437
6	-1.651234	0.253038	-0.880226
1	-1.443195	0.035056	-1.926505
8	-2.761116	5.745242	-0.425410
1	-5.058904	-2.743513	-1.633399
1	-4.241026	-1.804555	2.479659
8	-5.768417	-3.144780	0.976603
6	-6.560999	-3.865901	0.052484
1	-7.090787	-3.192966	-0.631797
1	-7.287776	-4.421386	0.645329
1	-5.955932	-4.569798	-0.530755
1	-1.470319	4.608267	-2.425604
1	-3.439580	3.934946	1.360811
6	0.201921	-0.488758	-0.390992
16	0.408574	-0.404091	1.401377
8	-0.168154	0.876832	1.834959
8	-0.151491	-1.664883	1.896935
16	1.295702	0.570377	-1.355377
8	0.684368	0.673075	-2.685987
8	1.544947	1.773694	-0.547922
6	2.851555	-0.240675	-1.631218
6	2.977572	-1.042566	-2.767653
6	3.911857	-0.049057	-0.749307
6	4.181032	-1.698424	-2.994316
1	2.153718	-1.133690	-3.467306
6	5.109520	-0.712481	-0.989991
1	3.808477	0.614985	0.099054
6	5.239771	-1.543310	-2.100945
1	4.292619	-2.326712	-3.871786
1	5.941119	-0.574898	-0.306689
1	6.176429	-2.061989	-2.279868
6	2.109061	-0.375053	1.936766
6	2.791434	-1.579664	2.095852
6	2.694557	0.840767	2.287939
6	4.104228	-1.554029	2.554806
1	2.304392	-2.519907	1.873341
6	4.003288	0.853101	2.755950
1	2.132605	1.759166	2.202726
6	4.712291	-0.342077	2.874425
1	4.648092	-2.485649	2.671023
1	4.466867	1.795400	3.029009
1	5.736737	-0.328764	3.232914
19	0.219426	3.547944	1.001415
6	0.216870	-1.899998	-0.983617
1	0.196464	-1.782515	-2.076488
6	1.384412	-2.740997	-0.656238
7	2.257367	-3.466030	-0.423448
9	-0.876254	-2.641191	-0.619404
59
23: TSA-F (TS, IF = 121.76i cm**-1)
6	3.088977	2.202468	-0.427374
6	3.267023	3.532676	-0.685207
6	2.284564	1.744664	0.663431
6	2.666532	4.576170	0.133357
6	1.701736	2.757711	1.492661
6	1.871244	4.091656	1.250709
1	1.090490	2.432983	2.331174
6	3.004795	-1.810179	1.423934
6	3.707406	-2.955556	1.071320
6	2.742538	-0.783980	0.505256
6	4.148749	-3.107670	-0.246363
6	3.160959	-0.980599	-0.824962
6	3.856764	-2.113942	-1.192841
1	2.887240	-0.266911	-1.592176
1	3.604020	1.481546	-1.051423
1	2.663717	-1.698972	2.449449
6	2.052582	0.398136	1.002611
1	1.617694	0.258295	1.988934
8	2.824805	5.791967	-0.106585
1	3.899895	-3.715411	1.819275
1	4.168415	-2.269546	-2.220627
8	4.837589	-4.172411	-0.704746
6	5.134427	-5.212949	0.209552
1	5.755237	-4.851668	1.037199
1	5.687412	-5.962666	-0.355978
1	4.219949	-5.663240	0.611823
1	1.418124	4.836447	1.900426
1	3.900947	3.854299	-1.507716
6	-0.131712	-0.351439	0.427641
9	-0.107987	-1.595975	1.011322
16	-0.412532	-0.522598	-1.307690
8	-0.094867	0.773980	-1.932659
8	0.341337	-1.713795	-1.710657
16	-1.221069	0.665950	1.362248
8	-0.646509	0.739591	2.714168
8	-1.421725	1.909928	0.595694
6	-2.804196	-0.115402	1.536896
6	-2.900483	-1.281762	2.297118
6	-3.910010	0.439007	0.898635
6	-4.139124	-1.901920	2.413201
1	-2.025791	-1.690704	2.790120
6	-5.144094	-0.187920	1.033385
1	-3.795664	1.342439	0.310694
6	-5.257529	-1.355374	1.784879
1	-4.232257	-2.810524	2.999578
1	-6.015685	0.232334	0.542007
1	-6.222388	-1.843755	1.880941
6	-2.121959	-0.860999	-1.647981
6	-2.662002	-2.056858	-1.171138
6	-2.888650	0.055572	-2.360845
6	-3.998303	-2.335734	-1.425055
1	-2.045966	-2.750636	-0.608773
6	-4.224292	-0.242887	-2.617851
1	-2.437468	0.974529	-2.718014
6	-4.775943	-1.433194	-2.151365
1	-4.435626	-3.256628	-1.053411
1	-4.833106	0.457385	-3.181171
1	-5.819467	-1.658407	-2.348624
19	-0.265540	3.355089	-1.326415
59
24: TSA-H (TS, IF = 207.17i cm**-1)
6	2.795096	2.239930	-0.521176
6	2.936356	3.585257	-0.730972
6	2.103347	1.721950	0.613131
6	2.406760	4.581173	0.185943
6	1.574100	2.683673	1.527463
6	1.710265	4.032733	1.336961
1	1.039823	2.313511	2.399551
6	3.143178	-1.727245	1.372198
6	3.966313	-2.796399	1.036733
6	2.740850	-0.770284	0.431116
6	4.394921	-2.939100	-0.285529
6	3.159337	-0.954073	-0.898960
6	3.973233	-2.013273	-1.250526
1	2.800359	-0.296578	-1.679711
1	3.246349	1.557687	-1.231935
1	2.814796	-1.624693	2.403392
6	1.932934	0.349166	0.925512
1	1.579050	0.185966	1.939874
8	2.536673	5.811736	-0.005025
1	4.261825	-3.502881	1.803271
1	4.286919	-2.157661	-2.279432
8	5.193410	-3.932366	-0.730049
6	5.632012	-4.897633	0.208702
1	6.223375	-4.437120	1.008304
1	6.257975	-5.596129	-0.346377
1	4.787156	-5.439159	0.649276
1	1.307253	4.737684	2.060424
1	3.483777	3.951291	-1.596224
6	-0.124695	-0.412971	0.373748
16	-0.421260	-0.353945	-1.338013
8	-0.252370	1.026471	-1.831017
8	0.412697	-1.406436	-1.934766
16	-1.207198	0.422457	1.443643
8	-0.582068	0.414689	2.777423
8	-1.576549	1.720254	0.844319
6	-2.713568	-0.512069	1.601782
6	-2.669900	-1.751751	2.239234
6	-3.896188	0.000918	1.080394
6	-3.840762	-2.492277	2.346935
1	-1.738099	-2.127192	2.651111
6	-5.062597	-0.749266	1.199043
1	-3.892161	0.966404	0.587921
6	-5.034584	-1.991748	1.826721
1	-3.822956	-3.458983	2.840175
1	-5.991709	-0.363953	0.791388
1	-5.946158	-2.575370	1.911076
6	-2.115071	-0.797757	-1.666966
6	-2.535708	-2.091688	-1.357295
6	-2.983599	0.134715	-2.224886
6	-3.853097	-2.449984	-1.610163
1	-1.842951	-2.805584	-0.922795
6	-4.300560	-0.239121	-2.481842
1	-2.625318	1.129565	-2.463439
6	-4.733725	-1.525440	-2.172968
1	-4.195362	-3.450270	-1.365387
1	-4.987202	0.477880	-2.921027
1	-5.763009	-1.810636	-2.367569
19	-0.670902	3.488899	-0.939738
1	0.036478	-1.438435	0.700000
62
25: TSA-Me (TS, IF = 200.74i cm**-1)
6	2.665270	2.329843	-0.490698
6	2.769751	3.679850	-0.700338
6	1.963864	1.790624	0.627562
6	2.189267	4.660346	0.202313
6	1.391460	2.737201	1.530761
6	1.489957	4.090571	1.339864
1	0.855675	2.353059	2.395020
6	3.330793	-1.504873	1.387250
6	4.249086	-2.487531	1.032534
6	2.769222	-0.633384	0.444984
6	4.613246	-2.629702	-0.308610
6	3.134846	-0.811764	-0.901503
6	4.039559	-1.787638	-1.271976
1	2.664905	-0.217369	-1.674522
1	3.155198	1.660354	-1.188175
1	3.054096	-1.401733	2.433234
6	1.862943	0.407343	0.942407
1	1.534251	0.225120	1.962279
8	2.283964	5.895092	0.010419
1	4.665147	-3.129814	1.799574
1	4.310052	-1.930899	-2.313251
8	5.488657	-3.546882	-0.772765
6	6.077515	-4.430362	0.164015
1	6.661471	-3.885734	0.914783
1	6.740998	-5.078921	-0.407882
1	5.319733	-5.040841	0.668320
1	1.052418	4.782759	2.055700
1	3.327316	4.060673	-1.552875
6	-0.143244	-0.548307	0.429811
16	-0.379061	-0.487319	-1.314452
8	-0.135508	0.878744	-1.813467
8	0.431543	-1.578016	-1.875450
16	-1.246043	0.414458	1.398388
8	-0.661780	0.493194	2.748930
8	-1.561468	1.667825	0.686089
6	-2.792811	-0.445889	1.599496
6	-2.863748	-1.531061	2.474202
6	-3.906962	-0.015084	0.884673
6	-4.069166	-2.212499	2.604556
1	-1.997154	-1.822814	3.057318
6	-5.108457	-0.700180	1.030526
1	-3.825934	0.843500	0.229426
6	-5.187219	-1.801343	1.880167
1	-4.136959	-3.059631	3.279739
1	-5.981495	-0.374714	0.474071
1	-6.125627	-2.337075	1.985665
6	-2.070190	-0.877856	-1.722319
6	-2.532176	-2.175332	-1.494955
6	-2.894427	0.097249	-2.276381
6	-3.849477	-2.486728	-1.808601
1	-1.867217	-2.933623	-1.095760
6	-4.208058	-0.230850	-2.600581
1	-2.503739	1.090705	-2.462582
6	-4.686217	-1.516431	-2.359659
1	-4.221832	-3.490266	-1.629435
1	-4.857397	0.520579	-3.038851
1	-5.713440	-1.766383	-2.606352
19	-0.680942	3.387759	-1.131967
6	0.050191	-1.942699	0.970837
1	0.811889	-2.452695	0.380370
1	0.407442	-1.885212	2.003554
1	-0.862412	-2.551400	0.962977
64
26: TSA-NHMe (TS, IF = 210.41i cm**-1)
6	2.758983	2.309973	-0.378004
6	2.958797	3.659610	-0.510003
6	2.002702	1.757744	0.696804
6	2.431316	4.626774	0.437288
6	1.477850	2.689799	1.641164
6	1.669135	4.043201	1.525881
1	0.900232	2.296206	2.472877
6	3.244044	-1.608698	1.293018
6	4.131404	-2.601807	0.887638
6	2.700375	-0.680634	0.392316
6	4.483531	-2.693200	-0.460472
6	3.052628	-0.810439	-0.964871
6	3.927995	-1.792504	-1.382152
1	2.595900	-0.166702	-1.705642
1	3.215604	1.649225	-1.105562
1	2.982714	-1.538807	2.345980
6	1.822260	0.363431	0.937730
1	1.487300	0.143768	1.948445
8	2.616943	5.860807	0.320339
1	4.533407	-3.288537	1.622790
1	4.189142	-1.897617	-2.430290
8	5.328702	-3.611429	-0.971615
6	5.902795	-4.550385	-0.079747
1	6.506083	-4.053474	0.688422
1	6.544879	-5.188879	-0.686130
1	5.133550	-5.163313	0.403523
1	1.264282	4.722187	2.272975
1	3.557112	4.046455	-1.331644
6	-0.177174	-0.515520	0.380039
16	-0.384800	-0.297699	-1.398003
8	0.039060	1.063557	-1.786881
8	0.317425	-1.445324	-1.993585
16	-1.283435	0.437932	1.388913
8	-0.660596	0.620395	2.710567
8	-1.687511	1.638866	0.624772
6	-2.750638	-0.517619	1.702710
6	-2.730580	-1.435711	2.753355
6	-3.870640	-0.360517	0.890934
6	-3.852799	-2.224939	2.976550
1	-1.847080	-1.523204	3.375465
6	-4.988601	-1.154526	1.128122
1	-3.866991	0.371971	0.092534
6	-4.976996	-2.088525	2.161831
1	-3.851224	-2.945771	3.788075
1	-5.866878	-1.041914	0.500403
1	-5.849862	-2.709596	2.338592
6	-2.089437	-0.434937	-1.930146
6	-2.663889	-1.698299	-2.056877
6	-2.814329	0.715258	-2.233889
6	-3.992509	-1.804792	-2.454204
1	-2.075798	-2.587003	-1.861025
6	-4.141080	0.599496	-2.636556
1	-2.342575	1.685322	-2.162348
6	-4.733664	-0.658386	-2.734715
1	-4.446911	-2.785750	-2.549823
1	-4.710515	1.492679	-2.873572
1	-5.771208	-0.745578	-3.041883
19	-0.482547	3.541049	-0.857958
6	-0.799093	-2.947605	0.493470
1	-0.549624	-3.324511	-0.506454
1	-0.633697	-3.749773	1.217991
1	-1.858999	-2.690819	0.522020
7	0.013640	-1.802463	0.875418
1	0.999311	-2.045432	0.890931
63
27: TSA-OMe (TS, IF = 192.69i cm**-1)
6	-2.516068	2.360248	0.485516
6	-2.579485	3.709121	0.716155
6	-1.855432	1.818765	-0.657492
6	-1.995329	4.685935	-0.189504
6	-1.279113	2.762369	-1.562066
6	-1.340208	4.113554	-1.351549
1	-0.775083	2.376394	-2.443966
6	-3.641904	-1.179726	-1.375362
6	-4.660328	-2.038240	-0.976355
6	-2.831499	-0.509016	-0.452421
6	-4.879468	-2.253461	0.387279
6	-3.070229	-0.738755	0.911426
6	-4.072209	-1.598009	1.325715
1	-2.435736	-0.274861	1.656239
1	-3.004376	1.689991	1.184115
1	-3.477949	-1.023035	-2.438609
6	-1.832789	0.435500	-0.983537
1	-1.545165	0.232738	-2.011991
8	-2.054417	5.919550	0.020237
1	-5.266428	-2.530490	-1.727674
1	-4.243923	-1.786531	2.380738
8	-5.829475	-3.071625	0.891705
6	-6.659119	-3.761564	-0.024380
1	-7.235445	-3.065767	-0.645030
1	-7.343819	-4.358602	0.577943
1	-6.074575	-4.424592	-0.672618
1	-0.902037	4.804532	-2.068038
1	-3.107758	4.093194	1.585832
6	0.179947	-0.582209	-0.490017
16	0.402301	-0.656067	1.287227
8	0.078253	0.656769	1.878187
8	-0.372994	-1.829473	1.714839
16	1.302849	0.487851	-1.372906
8	0.777745	0.575405	-2.745236
8	1.496655	1.728164	-0.598450
6	2.897504	-0.288687	-1.500278
6	3.059349	-1.402040	-2.324937
6	3.961301	0.253426	-0.784328
6	4.316217	-1.989487	-2.415064
1	2.217563	-1.794907	-2.882149
6	5.215035	-0.338363	-0.893333
1	3.800313	1.121073	-0.155263
6	5.390350	-1.459584	-1.701013
1	4.458664	-2.859059	-3.048974
1	6.052473	0.072668	-0.338799
1	6.369573	-1.922470	-1.777223
6	2.101159	-1.008869	1.679383
6	2.657045	-2.208950	1.230789
6	2.839426	-0.098957	2.430419
6	3.982547	-2.488314	1.538101
1	2.062547	-2.898675	0.642942
6	4.162701	-0.398599	2.742379
1	2.373681	0.815044	2.780799
6	4.732667	-1.587458	2.294055
1	4.432428	-3.410970	1.185930
1	4.746896	0.298481	3.335009
1	5.767210	-1.814069	2.532896
19	0.694974	3.238689	1.407044
8	0.412606	-1.842542	-1.008928
6	-0.702916	-2.651245	-1.366387
1	-1.244244	-2.219678	-2.211926
1	-0.277572	-3.611483	-1.662650
1	-1.376047	-2.786839	-0.518491
1
28: Cl- (Minima)
17	0.000000	0.000000	0.000000
5
29: CH3Cl (Minima)
6	-1.131035	-0.000002	-0.000011
1	-1.473954	0.877196	-0.546064
1	-1.473953	-0.911542	-0.486571
1	-1.473997	0.034353	1.032670
17	0.659301	0.000000	0.000002
34
30: a-CF3 (Minima)
6	-3.208732	0.327868	-0.789343
6	-4.045434	-0.475758	-1.554261
6	-4.207179	-1.822712	-1.232296
6	-3.542369	-2.376323	-0.139686
6	-2.698430	-1.588890	0.635266
6	-2.537763	-0.248700	0.288414
16	-1.502420	0.773794	1.292839
8	-1.294567	0.133791	2.587163
8	-1.997641	2.146960	1.220634
6	0.172506	0.813843	0.499146
1	0.827461	1.087198	1.332811
16	0.729593	-0.845654	-0.076387
8	0.325060	-1.785493	0.966522
8	0.261871	-1.009777	-1.450364
6	2.494658	-0.735234	-0.058718
6	3.153484	-0.811540	1.167561
6	4.542376	-0.758101	1.176417
6	5.244088	-0.644509	-0.023383
6	4.566767	-0.584214	-1.240085
6	3.177142	-0.625754	-1.266989
1	2.626400	-0.577849	-2.199705
1	5.120056	-0.503516	-2.169893
1	6.328851	-0.607020	-0.009515
1	5.076416	-0.813335	2.119183
1	2.593766	-0.923382	2.090660
1	-2.166056	-1.995475	1.486305
1	-3.682211	-3.422292	0.112573
1	-4.863018	-2.444070	-1.834220
1	-4.576258	-0.047953	-2.398295
1	-3.083639	1.380092	-1.015029
9	0.239450	3.102832	-0.045924
6	0.295158	1.885674	-0.581911
9	1.470684	1.780169	-1.215082
9	-0.669238	1.783623	-1.500166
35
31: a-CH2CN (Minima)
6	3.133531	-0.861850	-0.190671
6	3.947991	-0.835667	-1.316972
6	4.073647	0.336219	-2.061087
6	3.396326	1.494411	-1.682114
6	2.577898	1.487247	-0.558838
6	2.451740	0.300793	0.162629
16	1.429988	0.285803	1.604735
8	1.336685	1.645469	2.133225
8	1.861114	-0.818671	2.466610
6	-0.285288	-0.171359	1.098968
1	-0.881872	0.334696	1.865520
16	-0.814167	0.567408	-0.485254
8	-0.529869	2.000362	-0.407865
8	-0.256101	-0.247681	-1.564296
6	-2.566134	0.321512	-0.433854
6	-3.352009	1.224266	0.281423
6	-4.725548	1.015812	0.325928
6	-5.288681	-0.074753	-0.336480
6	-4.488137	-0.962388	-1.053134
6	-3.111500	-0.769883	-1.107827
1	-2.468677	-1.439789	-1.669389
1	-4.934443	-1.803735	-1.572773
1	-6.362105	-0.231142	-0.296974
1	-5.356964	1.707432	0.873730
1	-2.898176	2.075733	0.778114
1	2.040122	2.374139	-0.245679
1	3.508184	2.406332	-2.259317
1	4.710283	0.349088	-2.940361
1	4.487840	-1.729989	-1.610169
1	3.030349	-1.760390	0.405992
6	-0.557294	-1.669203	1.183425
1	-1.626717	-1.846682	1.022980
1	-0.328695	-1.993798	2.202854
6	0.198380	-2.514748	0.267336
7	0.786223	-3.235938	-0.422861
34
32: a-CH2F (Minima)
6	-0.899805	-1.740865	0.208547
16	-2.197034	-0.443440	0.266756
16	0.389108	-1.575879	-1.079592
8	-3.036250	-0.646822	-0.913766
8	-2.781287	-0.566707	1.605793
6	-1.424587	1.142738	0.135205
8	0.927168	-2.935708	-1.183342
8	-0.226701	-0.928951	-2.238262
6	1.675520	-0.527766	-0.463338
6	-0.764892	1.678112	1.240223
6	-1.559748	1.842461	-1.061963
6	2.640270	-1.068303	0.386821
6	1.729382	0.793782	-0.895024
6	-0.210376	2.947523	1.128362
1	-0.680240	1.109139	2.158174
6	-1.005158	3.115045	-1.153560
1	-2.086082	1.389422	-1.894018
6	3.664384	-0.246167	0.838402
1	2.597787	-2.112780	0.675490
6	2.762798	1.603923	-0.436148
1	0.978568	1.175389	-1.576527
6	-0.330108	3.661772	-0.063241
1	0.314950	3.380235	1.973296
1	-1.100062	3.678100	-2.076220
6	3.721022	1.087499	0.432281
1	4.423013	-0.647924	1.501977
1	2.814600	2.638586	-0.758556
1	0.104337	4.653530	-0.141617
1	4.524234	1.724520	0.789478
6	-0.364139	-2.102563	1.576910
1	-1.199434	-2.398878	2.214653
1	0.340739	-2.934373	1.483922
9	0.276441	-1.026788	2.158048
1	-1.464388	-2.602409	-0.171350
35
33: a-CHFCN (Minima)
6	-0.026477	-1.746120	-0.279959
16	-1.748771	-1.257245	0.167417
16	0.860260	-0.792339	-1.573401
8	-2.571737	-1.798286	-0.911755
8	-1.916603	-1.720055	1.546109
6	-1.903428	0.503366	0.160583
8	1.859985	-1.743717	-2.059870
8	-0.149873	-0.238192	-2.469431
6	1.704897	0.511529	-0.733748
6	-1.615421	1.211140	1.326534
6	-2.381896	1.128253	-0.990893
6	2.992235	0.264609	-0.252165
6	1.076128	1.744027	-0.570745
6	-1.777102	2.592447	1.320765
1	-1.275189	0.693476	2.215521
6	-2.540927	2.509210	-0.977286
1	-2.611049	0.540577	-1.871332
6	3.643854	1.272170	0.448159
1	3.476319	-0.687819	-0.441671
6	1.743262	2.739823	0.133124
1	0.095681	1.923004	-0.996133
6	-2.231484	3.237736	0.172071
1	-1.550929	3.162817	2.215374
1	-2.908253	3.016515	-1.863088
6	3.015331	2.500430	0.649217
1	4.643681	1.099581	0.831917
1	1.265895	3.703607	0.275279
1	-2.354290	4.316233	0.173641
1	3.527253	3.281959	1.201744
6	0.874881	-2.097292	0.904540
9	0.431444	-3.260357	1.473630
1	1.888305	-2.271025	0.520746
6	0.954109	-1.059603	1.943254
7	1.057591	-0.259725	2.773522
1	-0.209330	-2.692644	-0.804711
31
34: a-F (Minima)
6	-2.875941	-0.419041	-1.219920
6	-3.613029	-1.595413	-1.159303
6	-3.935492	-2.154025	0.077269
6	-3.529027	-1.543717	1.262704
6	-2.786631	-0.368849	1.221901
6	-2.475575	0.172810	-0.023020
16	-1.491954	1.632613	-0.093591
8	-1.429160	2.256217	1.226028
8	-1.864603	2.408851	-1.275578
6	0.212110	1.042611	-0.461707
9	0.272106	0.690959	-1.766960
1	0.872998	1.888522	-0.242264
16	0.769752	-0.414273	0.514341
8	0.523342	-0.100845	1.921227
8	0.180603	-1.594146	-0.114226
6	2.506747	-0.398997	0.196012
6	3.352067	0.238052	1.102552
6	4.715887	0.258560	0.832589
6	5.207415	-0.342550	-0.325449
6	4.345228	-0.973887	-1.221138
6	2.979036	-1.008122	-0.965826
1	2.291871	-1.503645	-1.642898
1	4.737030	-1.443430	-2.117371
1	6.273182	-0.321161	-0.530567
1	5.394752	0.741665	1.527522
1	2.946088	0.693865	1.999411
1	-2.448856	0.122429	2.127411
1	-3.789217	-1.983057	2.220061
1	-4.511521	-3.073337	0.116806
1	-3.937945	-2.075336	-2.076532
1	-2.620339	0.036202	-2.170533
31
35: a-H (Minima)
6	-2.979578	-0.429907	-1.266309
6	-3.769239	-1.561645	-1.098633
6	-4.035343	-2.043253	0.182754
6	-3.520837	-1.397656	1.305775
6	-2.727480	-0.265439	1.155864
6	-2.468570	0.197362	-0.132062
16	-1.436394	1.617912	-0.333152
8	-1.392375	2.355459	0.928372
8	-1.808217	2.307169	-1.570998
6	0.220801	0.960314	-0.654856
1	0.893266	1.818676	-0.572677
16	0.801258	-0.337847	0.467169
8	0.594333	0.114897	1.843834
8	0.221144	-1.604089	0.017168
6	2.537215	-0.350178	0.118980
6	3.374045	0.503190	0.835948
6	4.733960	0.495666	0.546423
6	5.232797	-0.352288	-0.441987
6	4.380810	-1.201617	-1.146097
6	3.017687	-1.206356	-0.869258
1	2.336675	-1.865506	-1.397135
1	4.777420	-1.863285	-1.909177
1	6.295663	-0.353245	-0.662837
1	5.404875	1.148459	1.095171
1	2.965810	1.146741	1.608337
1	-2.310043	0.252441	2.012068
1	-3.737847	-1.775044	2.299722
1	-4.652532	-2.927735	0.306676
1	-4.179908	-2.065536	-1.967453
1	-2.769729	-0.032014	-2.253681
1	0.241811	0.558366	-1.669541
34
36: a-Me (Minima)
6	3.120363	-0.208430	1.156205
6	3.932721	-1.336910	1.133327
6	4.108957	-2.045407	-0.054288
6	3.481773	-1.631073	-1.228374
6	2.663103	-0.507285	-1.222565
6	2.491641	0.183183	-0.024588
16	1.436407	1.602357	0.002667
8	1.315967	2.140866	-1.351869
8	1.868741	2.479209	1.095818
6	-0.212928	0.988414	0.513858
1	-0.873420	1.816479	0.231716
16	-0.785213	-0.448730	-0.462765
8	-0.538430	-0.185442	-1.882161
8	-0.243425	-1.657806	0.162737
6	-2.533579	-0.398127	-0.173658
6	-3.313770	0.481043	-0.923360
6	-4.683046	0.520426	-0.686466
6	-5.248963	-0.310009	0.280811
6	-4.454551	-1.187859	1.015776
6	-3.081904	-1.237550	0.793078
1	-2.442538	-1.918507	1.344883
1	-4.902559	-1.836099	1.761746
1	-6.319058	-0.274592	0.459885
1	-5.309268	1.195492	-1.260476
1	-2.858980	1.109307	-1.682707
1	2.157493	-0.169062	-2.119892
1	3.631443	-2.182652	-2.150785
1	4.745270	-2.924928	-0.065990
1	4.432509	-1.658909	2.041041
1	2.986227	0.369731	2.064170
6	-0.271412	0.683376	1.995792
1	-1.296169	0.436728	2.284243
1	0.373831	-0.161512	2.245762
1	0.042858	1.563118	2.558475
36
37: a-NHMe (Minima)
6	3.213706	-0.351633	-0.918749
6	4.033555	0.606826	-1.504157
6	4.140556	1.874865	-0.934927
6	3.439903	2.190466	0.228062
6	2.617838	1.242227	0.826854
6	2.509775	-0.014926	0.234883
16	1.462798	-1.230215	0.992184
8	1.382614	-0.937353	2.428035
8	1.894700	-2.558132	0.537238
6	-0.284656	-1.069620	0.303492
1	-0.860281	-1.425029	1.165151
16	-0.805399	0.687939	0.120080
8	-0.496508	1.379526	1.375785
8	-0.279329	1.206786	-1.147069
6	-2.562643	0.520048	-0.023769
6	-3.336383	0.581051	1.132859
6	-4.715495	0.439054	1.018212
6	-5.293843	0.237215	-0.233972
6	-4.502940	0.180388	-1.381202
6	-3.123083	0.321265	-1.283600
1	-2.488275	0.288299	-2.162097
1	-4.961352	0.027429	-2.352840
1	-6.370598	0.126357	-0.317266
1	-5.337802	0.489641	1.905721
1	-2.864635	0.748119	2.095590
1	2.060861	1.465820	1.729028
1	3.536085	3.175738	0.672645
1	4.779945	2.620409	-1.397535
1	4.592233	0.361632	-2.401580
1	3.130000	-1.348754	-1.336694
7	-0.595505	-1.817742	-0.830647
1	-0.875208	-2.759348	-0.595721
6	0.210886	-1.745772	-2.038879
1	0.474684	-0.707128	-2.240965
1	1.125548	-2.345828	-1.970503
1	-0.385925	-2.112103	-2.877181
35
38: a-OMe (Minima)
6	-2.902735	0.162914	-1.259501
6	-3.675634	-0.871043	-1.774889
6	-4.063941	-1.929062	-0.953390
6	-3.687417	-1.963506	0.388304
6	-2.909579	-0.940431	0.919153
6	-2.532389	0.107430	0.082960
16	-1.502647	1.385134	0.732458
8	-1.503030	1.317013	2.194829
8	-1.818860	2.644770	0.051056
6	0.202669	0.975201	0.147912
1	0.854106	1.591295	0.783914
16	0.704417	-0.772734	0.434704
8	0.486308	-1.076827	1.850169
8	0.088912	-1.595517	-0.605874
6	2.440533	-0.650246	0.116153
6	3.305864	-0.428002	1.185365
6	4.665578	-0.299980	0.922645
6	5.134178	-0.386546	-0.387583
6	4.252792	-0.608311	-1.445120
6	2.890816	-0.744255	-1.199917
1	2.186752	-0.924472	-2.004522
1	4.626504	-0.678697	-2.461392
1	6.196356	-0.282507	-0.586215
1	5.358856	-0.133919	1.740676
1	2.917453	-0.367749	2.196664
1	-2.594644	-0.945238	1.956797
1	-3.998530	-2.787856	1.021657
1	-4.668050	-2.732903	-1.362701
1	-3.977450	-0.850350	-2.816987
1	-2.593714	0.998171	-1.878024
8	0.319902	1.204802	-1.192278
6	0.963755	2.435758	-1.532385
1	1.012423	2.458418	-2.620491
1	0.381356	3.284670	-1.167050
1	1.977465	2.459262	-1.118389
33
39: a-CF3- (Minima)
6	-0.174428	-1.442731	0.185739
16	1.542352	-1.455529	0.128427
8	2.155887	-1.878974	1.395490
8	1.907118	-2.216700	-1.080779
16	-0.975869	-0.506355	1.376123
8	-2.146814	-1.211889	1.921826
8	0.052868	-0.036734	2.319460
6	-1.618981	0.961487	0.582839
6	-2.923333	0.977049	0.093148
6	-0.786757	2.072625	0.455111
6	-3.394763	2.120603	-0.544915
1	-3.555907	0.106480	0.222498
6	-1.267860	3.209450	-0.186611
1	0.218669	2.045494	0.860889
6	-2.567790	3.233643	-0.688817
1	-4.411255	2.143776	-0.926012
1	-0.623891	4.077352	-0.291856
1	-2.939620	4.123559	-1.187918
6	2.068772	0.227991	-0.145963
6	1.746671	0.835760	-1.358646
6	2.754245	0.914422	0.850026
6	2.124708	2.156104	-1.574151
1	1.187373	0.285216	-2.107942
6	3.122313	2.239671	0.627185
1	2.975323	0.410010	1.783588
6	2.808815	2.858490	-0.581608
1	1.876606	2.641917	-2.512792
1	3.652806	2.788999	1.399019
1	3.095051	3.892272	-0.750489
6	-0.909707	-1.982962	-0.969255
9	-0.709343	-3.301499	-1.191889
9	-2.243412	-1.828766	-0.808925
9	-0.623109	-1.387531	-2.162993
34
40: a-CH2CN- (Minima)
6	-0.326524	-1.730246	0.054981
16	-1.906750	-1.099214	0.204232
8	-2.785732	-1.468212	-0.919200
8	-2.353410	-1.476947	1.563192
16	0.677390	-1.306235	-1.245629
8	1.587740	-2.432980	-1.537339
8	-0.142174	-0.753132	-2.338664
6	1.759819	0.015476	-0.712156
6	2.972116	-0.298730	-0.098682
6	1.349633	1.340102	-0.852234
6	3.778020	0.727238	0.385644
1	3.281278	-1.335863	-0.019373
6	2.162759	2.358653	-0.365381
1	0.406739	1.565583	-1.338034
6	3.372889	2.054774	0.255916
1	4.724728	0.489789	0.861554
1	1.845704	3.391907	-0.470072
1	4.003047	2.853308	0.636124
6	-1.830536	0.685710	0.169590
6	-1.292101	1.361280	1.263850
6	-2.263999	1.372660	-0.960875
6	-1.186231	2.747178	1.219005
1	-0.951223	0.807541	2.132653
6	-2.149350	2.760432	-0.997859
1	-2.675363	0.813617	-1.793315
6	-1.610179	3.446367	0.089097
1	-0.766470	3.282704	2.065059
1	-2.482105	3.305770	-1.875914
1	-1.520676	4.528112	0.056667
6	0.308436	-2.365086	1.260262
1	1.166853	-2.965363	0.938794
1	-0.388892	-3.051950	1.748562
6	0.767930	-1.415921	2.284624
7	1.099808	-0.643874	3.085861
33
41: a-CH2F- (Minima)
6	-1.871984	-0.297307	0.169816
16	-1.637696	1.385067	-0.064365
16	-1.127725	-1.425674	-0.878303
8	-1.999222	1.832513	-1.421316
8	-2.316097	2.064450	1.060664
6	0.107479	1.737283	0.101915
8	-1.707429	-2.750652	-0.576772
8	-1.154978	-0.957186	-2.275345
6	0.610418	-1.561652	-0.467740
6	0.789077	1.243518	1.213306
6	0.755433	2.494871	-0.867608
6	0.982776	-2.150316	0.739834
6	1.562720	-1.045593	-1.340296
6	2.142290	1.524406	1.353687
1	0.266303	0.613924	1.927641
6	2.112598	2.771997	-0.716498
1	0.196256	2.848062	-1.727451
6	2.331322	-2.230268	1.066797
1	0.223034	-2.510305	1.424548
6	2.910996	-1.124167	-1.000756
1	1.239518	-0.589490	-2.269365
6	2.803296	2.289134	0.391896
1	2.687995	1.132278	2.206323
1	2.630367	3.359832	-1.468622
6	3.295424	-1.717666	0.198393
1	2.632081	-2.688819	2.004199
1	3.660163	-0.717956	-1.673648
1	3.863060	2.499139	0.503043
1	4.347431	-1.777175	0.461510
6	-2.321987	-0.768283	1.482954
1	-3.033707	-0.062915	1.913969
1	-2.771823	-1.758909	1.393286
9	-1.281254	-0.911856	2.459465
34
42: a-CHFCN- (Minima)
6	1.550386	0.212923	-0.301812
16	1.310739	-1.483755	-0.250609
16	0.628963	1.206225	-1.339860
8	1.561708	-2.152552	-1.537881
8	2.082670	-1.961017	0.914196
6	-0.417517	-1.735570	0.104989
8	1.314817	2.511314	-1.431598
8	0.279516	0.498621	-2.582029
6	-0.925845	1.530169	-0.517329
6	-0.921558	-1.287956	1.325979
6	-1.233148	-2.355433	-0.834464
6	-0.918772	2.227940	0.690145
6	-2.110645	1.061188	-1.071256
6	-2.269298	-1.471822	1.605654
1	-0.266630	-0.795318	2.038668
6	-2.583585	-2.536378	-0.542980
1	-0.804743	-2.682661	-1.775470
6	-2.120737	2.457631	1.347895
1	0.014812	2.585303	1.114353
6	-3.310750	1.293104	-0.402755
1	-2.079889	0.512580	-2.005646
6	-3.098928	-2.095464	0.672564
1	-2.677117	-1.121066	2.548426
1	-3.232070	-3.017991	-1.268464
6	-3.316742	1.988735	0.802418
1	-2.125519	3.000129	2.288337
1	-4.240129	0.921413	-0.823137
1	-4.153093	-2.231992	0.894500
1	-4.253480	2.164170	1.322854
6	2.548977	0.830194	0.577080
9	3.870800	0.428519	0.324797
1	2.506525	1.913255	0.409113
6	2.310314	0.611404	2.017124
7	2.062325	0.540153	3.148542
30
43: a-F- (Minima)
6	-1.974596	-0.407183	0.493218
9	-1.562869	-0.684198	1.800942
16	-1.748652	1.288836	0.182198
8	-2.315539	1.613700	-1.134940
8	-2.286115	1.976757	1.369932
16	-1.243957	-1.597449	-0.540502
8	-1.729650	-2.907377	-0.071834
8	-1.472903	-1.218710	-1.944175
6	0.517145	-1.621474	-0.277569
6	1.019556	-2.144347	0.914406
6	1.360564	-1.058406	-1.231970
6	2.390809	-2.106909	1.144042
1	0.344902	-2.580578	1.642500
6	2.730528	-1.030560	-0.992966
1	0.938386	-0.653838	-2.145031
6	3.244930	-1.552122	0.192140
1	2.793894	-2.514427	2.066306
1	3.396228	-0.594089	-1.731023
1	4.314877	-1.524959	0.375798
6	-0.018678	1.711137	0.109768
6	0.792792	1.418618	1.207428
6	0.506197	2.283809	-1.044603
6	2.147136	1.720603	1.144125
1	0.368848	0.947651	2.087542
6	1.863170	2.594371	-1.091361
1	-0.150660	2.481114	-1.885056
6	2.680984	2.314252	0.000000
1	2.790229	1.488019	1.987167
1	2.281285	3.050359	-1.983798
1	3.740011	2.550639	-0.041850
30
44: a-H- (Minima)
6	-1.805947	-0.851811	-0.705076
16	-0.935084	-1.897490	0.306303
8	-1.268029	-1.665156	1.724235
8	-1.088423	-3.263118	-0.235811
16	-2.064114	0.785825	-0.342043
8	-2.702322	1.376320	-1.538102
8	-2.741791	0.975561	0.953805
6	-0.488242	1.618514	-0.164096
6	0.425931	1.569218	-1.216429
6	-0.181014	2.281550	1.019089
6	1.656562	2.197945	-1.080335
1	0.179751	1.029384	-2.126032
6	1.055071	2.912655	1.147544
1	-0.909963	2.292496	1.822207
6	1.971508	2.871061	0.100993
1	2.376810	2.155683	-1.891615
1	1.302010	3.432492	2.068538
1	2.936968	3.357178	0.205426
6	0.813049	-1.534974	0.166031
6	1.499062	-1.928278	-0.982641
6	1.450244	-0.804442	1.164489
6	2.839453	-1.587705	-1.126902
1	0.987118	-2.503590	-1.748002
6	2.791449	-0.464097	1.010400
1	0.893011	-0.510991	2.046946
6	3.485504	-0.853556	-0.132097
1	3.381962	-1.896230	-2.015694
1	3.292058	0.111213	1.783205
1	4.531267	-0.585328	-0.249735
1	-1.655068	-1.041009	-1.762239
33
45: a-Me- (Minima)
6	-1.488875	-1.146573	0.479207
16	-2.130523	0.415277	0.219134
8	-2.838989	0.530686	-1.067839
8	-2.891197	0.764943	1.439209
16	-0.450733	-1.839977	-0.680574
8	-0.426750	-3.301947	-0.461140
8	-0.748404	-1.351109	-2.039765
6	1.218051	-1.298940	-0.326089
6	1.920110	-1.877506	0.732654
6	1.770181	-0.248960	-1.056782
6	3.179451	-1.387323	1.066783
1	1.489766	-2.714877	1.271754
6	3.029954	0.233626	-0.716928
1	1.210356	0.177361	-1.880565
6	3.732756	-0.329611	0.346558
1	3.731653	-1.835986	1.887326
1	3.460228	1.054897	-1.282033
1	4.714821	0.051268	0.611082
6	-0.800343	1.610842	0.130672
6	-0.019745	1.840533	1.264797
6	-0.521132	2.256262	-1.070297
6	1.051076	2.723214	1.188302
1	-0.256339	1.338754	2.197870
6	0.549796	3.145285	-1.136534
1	-1.146424	2.055474	-1.933517
6	1.337073	3.375780	-0.011428
1	1.663719	2.905241	2.066262
1	0.769802	3.655727	-2.069608
1	2.174077	4.065512	-0.066472
6	-1.241147	-1.568690	1.905833
1	-1.206290	-2.660253	1.967457
1	-2.063573	-1.224364	2.535128
1	-0.302215	-1.181748	2.334154
35
46: a-NHMe- (Minima)
6	-0.119389	-1.713357	0.249545
16	-1.778840	-1.251015	0.273709
8	-2.552168	-1.786153	-0.865464
8	-2.258952	-1.595289	1.631300
16	0.854448	-1.285293	-1.081761
8	1.814044	-2.360345	-1.413018
8	0.002597	-0.770384	-2.174672
6	1.876366	0.082987	-0.546765
6	3.120595	-0.168789	0.027394
6	1.369087	1.380232	-0.619753
6	3.863267	0.891139	0.540645
1	3.492082	-1.187048	0.063355
6	2.119503	2.433413	-0.106818
1	0.398126	1.555876	-1.070819
6	3.362592	2.190604	0.477321
1	4.834099	0.702675	0.989625
1	1.729651	3.445703	-0.161034
1	3.942923	3.015471	0.880251
6	-1.929259	0.529021	0.128202
6	-1.628598	1.330734	1.228216
6	-2.263675	1.097298	-1.098785
6	-1.652360	2.714973	1.093994
1	-1.379037	0.870354	2.178533
6	-2.281741	2.484279	-1.226746
1	-2.490124	0.447482	-1.935462
6	-1.971484	3.293125	-0.134570
1	-1.419521	3.343935	1.948127
1	-2.537813	2.934155	-2.181539
1	-1.982375	4.374034	-0.238975
7	0.575173	-2.043844	1.420617
1	0.338014	-2.958896	1.779268
6	0.715657	-1.068395	2.488398
1	1.460271	-1.420995	3.210464
1	1.073456	-0.124369	2.068778
1	-0.223243	-0.876746	3.027104
34
47: a-OMe- (Minima)
6	1.845524	-0.014648	-0.098264
16	1.322308	1.619579	0.104147
8	1.584964	2.090913	1.474754
8	1.926068	2.372354	-1.014452
16	1.252018	-1.262576	0.931682
8	2.058582	-2.469063	0.658802
8	1.160179	-0.782943	2.322664
6	-0.408782	-1.680840	0.427762
6	-0.606702	-2.395381	-0.754318
6	-1.488652	-1.215844	1.174844
6	-1.905033	-2.647189	-1.186084
1	0.248197	-2.748742	-1.319364
6	-2.782784	-1.475814	0.735727
1	-1.304766	-0.660216	2.087494
6	-2.991888	-2.188059	-0.443266
1	-2.069151	-3.205616	-2.103032
1	-3.628937	-1.115444	1.312668
1	-4.003718	-2.386510	-0.784401
6	-0.446363	1.736334	-0.122595
6	-1.005313	1.272508	-1.315039
6	-1.247350	2.229201	0.902847
6	-2.384319	1.316107	-1.477760
1	-0.363294	0.867636	-2.090106
6	-2.628256	2.279183	0.724756
1	-0.780927	2.565817	1.822627
6	-3.195591	1.823527	-0.462175
1	-2.830075	0.948680	-2.397146
1	-3.260419	2.669011	1.517186
1	-4.272808	1.856625	-0.595940
8	1.777878	-0.423127	-1.430528
6	3.058304	-0.548156	-2.028079
1	3.674565	-1.266716	-1.477216
1	2.898016	-0.908757	-3.048245
1	3.565963	0.421542	-2.057833
37
48: P-SN2-a-CF3 (Minima)
16	-1.030166	1.854897	0.084193
16	-0.662729	-0.885209	-1.399965
8	-1.443863	2.576507	-1.116272
8	-1.547291	2.260154	1.392444
6	0.737577	1.886235	0.163294
8	-1.578511	-1.919598	-1.879230
8	-0.128952	0.107507	-2.332420
6	0.689990	-1.692302	-0.588370
6	1.376106	1.580843	1.364086
6	1.437239	2.326531	-0.959323
6	0.486616	-2.954346	-0.028420
6	1.944300	-1.087923	-0.608424
6	2.761407	1.683332	1.423146
1	0.803865	1.275432	2.231365
6	2.821320	2.433462	-0.879088
1	0.900167	2.566230	-1.868831
6	1.565438	-3.601428	0.560520
1	-0.491372	-3.418285	-0.062227
6	3.013320	-1.749957	-0.014645
1	2.083418	-0.128360	-1.090946
6	3.480232	2.104221	0.305486
1	3.278245	1.440211	2.345451
1	3.384902	2.772662	-1.741870
6	2.822473	-2.997228	0.574673
1	1.425608	-4.582512	1.002232
1	3.995056	-1.288001	-0.018357
1	4.561414	2.183944	0.359915
1	3.660315	-3.508982	1.037886
6	-1.656296	0.100047	-0.149820
6	-3.046672	0.249539	-0.760316
1	-2.980460	0.701369	-1.749797
1	-3.512152	-0.733562	-0.838248
1	-3.658534	0.887500	-0.119500
6	-1.764706	-0.632852	1.194355
9	-2.708935	-0.105108	1.967971
9	-0.611886	-0.620183	1.874765
9	-2.099765	-1.915627	0.986841
38
49: P-SN2-a-CH2CN (Minima)
16	1.360204	-1.462268	-0.194911
16	0.487662	1.357249	-1.225431
8	1.720666	-1.971609	-1.516670
8	2.081206	-1.934325	0.992442
6	-0.362397	-1.761820	0.066657
8	1.121163	2.676806	-1.315085
8	0.217912	0.578300	-2.434584
6	-1.030869	1.557659	-0.332595
6	-0.894197	-1.635263	1.350390
6	-1.120983	-2.221568	-1.007640
6	-1.105701	2.481844	0.711686
6	-2.150218	0.854768	-0.769992
6	-2.235580	-1.940164	1.546449
1	-0.268825	-1.334719	2.184086
6	-2.455738	-2.545564	-0.788665
1	-0.663682	-2.320817	-1.985538
6	-2.317800	2.646590	1.370976
1	-0.246131	3.080884	0.989691
6	-3.358444	1.039568	-0.107922
1	-2.070012	0.183416	-1.615355
6	-3.011304	-2.394897	0.480478
1	-2.670897	-1.838067	2.534791
1	-3.061866	-2.911558	-1.610760
6	-3.437781	1.920390	0.967936
1	-2.389885	3.354018	2.190317
1	-4.236276	0.492285	-0.434633
1	-4.055723	-2.641544	0.643351
1	-4.381821	2.055506	1.486317
6	1.682476	0.366568	-0.201095
6	3.034406	0.535063	-0.890038
1	2.983004	0.208446	-1.929064
1	3.329908	1.584858	-0.849353
1	3.784668	-0.064325	-0.368185
6	1.682985	0.932072	1.225456
1	0.763616	0.687259	1.765197
6	2.831743	0.536596	2.030103
7	3.751038	0.299422	2.694129
1	1.729632	2.024263	1.143753
37
50: P-SN2-a-CH2F (Minima)
16	-1.466382	1.449408	0.034852
16	-0.721170	-1.379778	-1.046359
8	-1.971479	1.932380	-1.250290
8	-2.041582	1.968031	1.279676
6	0.277894	1.746022	0.087276
8	-1.346106	-2.706649	-1.036427
8	-0.604219	-0.629118	-2.297353
6	0.897906	-1.550682	-0.341401
6	0.956555	1.643767	1.301978
6	0.907527	2.180165	-1.076969
6	1.101212	-2.414407	0.736602
6	1.954691	-0.882221	-0.952837
6	2.312357	1.946856	1.333643
1	0.432126	1.362679	2.208973
6	2.259325	2.503433	-1.022637
1	0.339316	2.260641	-1.996728
6	2.386025	-2.552293	1.248019
1	0.283103	-2.988732	1.155956
6	3.236189	-1.040178	-0.437523
1	1.768845	-0.255683	-1.815957
6	2.959391	2.376489	0.175395
1	2.860121	1.862946	2.266319
1	2.765946	2.849630	-1.917553
6	3.448332	-1.860418	0.667645
1	2.558524	-3.212669	2.091370
1	4.066806	-0.517920	-0.900378
1	4.016243	2.621741	0.209991
1	4.449519	-1.974218	1.071294
6	-1.780015	-0.378267	0.100590
6	-3.210485	-0.558012	-0.402700
1	-3.305488	-0.224866	-1.436389
1	-3.486377	-1.611087	-0.326975
1	-3.880919	0.026737	0.229395
6	-1.634259	-0.921986	1.523757
1	-0.700643	-0.604426	1.995679
1	-1.660180	-2.015349	1.470604
9	-2.692766	-0.515585	2.296516
38
51: P-SN2-a-CHFCN (Minima)
16	1.099736	1.684719	0.100948
16	0.439675	-1.056794	1.408805
8	1.408592	2.388481	1.341160
8	1.765643	2.068589	-1.149480
6	-0.642175	1.763616	-0.182251
8	1.165556	-2.261286	1.808061
8	-0.004074	-0.107876	2.431709
6	-0.969205	-1.532573	0.440131
6	-1.136977	1.463499	-1.451725
6	-1.460823	2.231486	0.843256
6	-0.854207	-2.505452	-0.555271
6	-2.199316	-0.978054	0.785780
6	-2.500202	1.601883	-1.681702
1	-0.470902	1.157712	-2.251547
6	-2.819173	2.385286	0.588592
1	-1.032714	2.464411	1.811163
6	-1.996011	-2.878262	-1.254743
1	0.101016	-2.965591	-0.776639
6	-3.332993	-1.373641	0.085565
1	-2.258052	-0.251984	1.586773
6	-3.335927	2.062570	-0.665040
1	-2.907009	1.364094	-2.658715
1	-3.474076	2.753704	1.371199
6	-3.229700	-2.310743	-0.939314
1	-1.921310	-3.623120	-2.040077
1	-4.295622	-0.942974	0.340282
1	-4.398489	2.177486	-0.854501
1	-4.116487	-2.609391	-1.489428
6	1.624920	-0.086619	0.336480
6	2.932263	-0.052864	1.118998
1	2.769428	0.339942	2.122984
1	3.332074	-1.066145	1.181328
1	3.655206	0.586791	0.606182
6	1.805512	-0.757271	-1.038774
9	2.098034	-2.091634	-0.833244
1	0.890686	-0.695454	-1.638663
6	2.934968	-0.221648	-1.812618
7	3.857415	0.073982	-2.446138
34
52: P-SN2-a-F (Minima)
16	-1.693618	1.323073	0.246486
16	-0.840331	-1.530979	-0.785624
8	-2.382326	1.667009	-0.996312
8	-2.187512	1.827697	1.529857
6	0.017833	1.722505	0.100623
8	-1.348086	-2.892609	-0.599933
8	-0.958008	-0.870663	-2.086529
6	0.845281	-1.489338	-0.253626
6	0.842085	1.589101	1.218801
6	0.484601	2.209410	-1.117426
6	1.210212	-2.126514	0.933412
6	1.780303	-0.885283	-1.089285
6	2.178580	1.947108	1.098954
1	0.445148	1.215326	2.155979
6	1.822047	2.579569	-1.213191
1	-0.192629	2.295302	-1.959763
6	2.549575	-2.120808	1.301697
1	0.465932	-2.613585	1.552277
6	3.118295	-0.901914	-0.711375
1	1.458470	-0.413424	-2.010263
6	2.663132	2.445075	-0.110745
1	2.841926	1.841866	1.950812
1	2.206885	2.968738	-2.150037
6	3.498758	-1.509567	0.482558
1	2.853951	-2.601363	2.225666
1	3.860874	-0.432620	-1.347989
1	3.707643	2.728562	-0.193976
1	4.543771	-1.512139	0.776448
6	-1.805614	-0.517522	0.440393
6	-3.256402	-0.910315	0.373395
1	-3.665825	-0.699981	-0.615817
1	-3.341088	-1.976595	0.587112
1	-3.808558	-0.340025	1.123805
9	-1.279774	-0.797121	1.670018
34
53: P-SN2-a-H (Minima)
16	-1.781195	-1.181618	-0.404795
16	-0.864589	1.571735	0.670071
8	-2.574154	-1.521669	0.777062
8	-2.195064	-1.678245	-1.722101
6	-0.105029	-1.668058	-0.125371
8	-1.323248	2.957119	0.523278
8	-1.000086	0.900076	1.964792
6	0.829330	1.490770	0.154985
6	0.792982	-1.647840	-1.192324
6	0.261653	-2.099074	1.146404
6	1.195492	2.035219	-1.076103
6	1.761489	0.931740	1.021965
6	2.100285	-2.059721	-0.966201
1	0.474021	-1.325461	-2.178068
6	1.570585	-2.523203	1.351858
1	-0.469846	-2.097272	1.946324
6	2.531610	1.985898	-1.453902
1	0.457434	2.495968	-1.725662
6	3.097354	0.901222	0.634416
1	1.437018	0.520882	1.970934
6	2.484497	-2.499030	0.300712
1	2.818176	-2.042905	-1.779397
1	1.876629	-2.868532	2.333967
6	3.478517	1.419345	-0.600423
1	2.834850	2.395935	-2.411629
1	3.837232	0.461538	1.295068
1	3.506520	-2.824040	0.468817
1	4.520809	1.383976	-0.901658
6	-1.788180	0.633625	-0.597453
6	-3.237490	1.092316	-0.622395
1	-3.725374	0.894871	0.334207
1	-3.273591	2.160899	-0.835247
1	-3.768574	0.555731	-1.411448
1	-1.290903	0.829040	-1.551888
37
54: P-SN2-a-Me (Minima)
16	-1.779017	1.186890	0.264281
16	-0.717152	-1.531960	-0.801486
8	-2.484046	1.511175	-0.977176
8	-2.316643	1.673162	1.542047
6	-0.113100	1.769439	0.121682
8	-1.158297	-2.929960	-0.721372
8	-0.818690	-0.807739	-2.071986
6	0.976263	-1.487532	-0.269943
6	0.693197	1.833539	1.258137
6	0.320301	2.231687	-1.118759
6	1.401191	-2.338794	0.751505
6	1.866047	-0.666014	-0.955172
6	1.981918	2.338531	1.132021
1	0.314004	1.516702	2.223572
6	1.604984	2.754921	-1.223510
1	-0.343577	2.175784	-1.973871
6	2.739188	-2.316462	1.126186
1	0.703631	-3.014845	1.232769
6	3.203652	-0.659779	-0.574524
1	1.511690	-0.049784	-1.771714
6	2.434655	2.797218	-0.104606
1	2.627973	2.386386	2.002309
1	1.958887	3.124765	-2.180315
6	3.635555	-1.472929	0.470191
1	3.083762	-2.966178	1.923986
1	3.905604	-0.017513	-1.096028
1	3.439393	3.198294	-0.194113
1	4.679461	-1.460769	0.767822
6	-1.762263	-0.657690	0.452206
6	-3.199709	-1.087639	0.162021
1	-3.490308	-0.851540	-0.862741
1	-3.289149	-2.161568	0.330560
1	-3.869333	-0.565499	0.850393
6	-1.336399	-1.032869	1.860666
1	-0.314234	-0.727338	2.089945
1	-1.415973	-2.116179	1.981558
1	-2.014595	-0.556460	2.570444
39
55: P-SN2-a-NHMe (Minima)
16	-1.279217	1.725341	0.105808
16	-0.981008	-1.164205	-1.109620
8	-1.701506	2.218193	-1.208466
8	-1.828150	2.347611	1.315475
6	0.486924	1.811187	0.194706
8	-1.806890	-2.382335	-1.090325
8	-0.809458	-0.420342	-2.363296
6	0.626443	-1.615894	-0.501117
6	1.126517	1.573648	1.412309
6	1.190582	2.175405	-0.950625
6	0.736374	-2.577329	0.505647
6	1.748627	-1.030825	-1.079705
6	2.512614	1.665813	1.464167
1	0.549353	1.343237	2.301624
6	2.574835	2.290896	-0.874529
1	0.652872	2.360574	-1.873872
6	2.001559	-2.914634	0.973234
1	-0.148452	-3.067324	0.898393
6	3.008413	-1.385607	-0.609281
1	1.628776	-0.317268	-1.885535
6	3.232309	2.025066	0.324867
1	3.029655	1.472981	2.398358
1	3.139871	2.580553	-1.754525
6	3.132769	-2.313773	0.421899
1	2.103818	-3.653433	1.761325
1	3.891451	-0.933375	-1.048444
1	4.313660	2.105324	0.375450
1	4.118031	-2.580776	0.791237
6	-1.765862	-0.084248	0.239896
6	-3.255490	-0.083769	-0.060435
1	-3.437631	0.345395	-1.046851
1	-3.641338	-1.102893	-0.038914
1	-3.768379	0.519628	0.692044
7	-1.434801	-0.544171	1.522968
1	-0.441480	-0.680745	1.658836
6	-2.237456	-1.566940	2.176888
1	-3.239290	-1.187686	2.388178
1	-2.328464	-2.494731	1.596756
1	-1.762176	-1.797450	3.131523
38
56: P-SN2-a-OMe (Minima)
16	-1.484322	1.490246	0.027812
16	-0.763553	-1.359181	-1.071471
8	-1.967455	1.989773	-1.262433
8	-2.095871	1.989114	1.268575
6	0.261642	1.751355	0.122948
8	-1.385293	-2.688001	-1.036419
8	-0.690882	-0.623030	-2.337288
6	0.867587	-1.503312	-0.396569
6	0.932540	1.473280	1.314470
6	0.911147	2.281948	-0.988545
6	1.081644	-2.282422	0.741256
6	1.914625	-0.897536	-1.084746
6	2.297453	1.723938	1.378946
1	0.396675	1.067699	2.164671
6	2.274355	2.544719	-0.899894
1	0.349785	2.483250	-1.894120
6	2.380249	-2.420389	1.215294
1	0.249773	-2.762917	1.241378
6	3.209757	-1.055929	-0.603510
1	1.710205	-0.314998	-1.975186
6	2.963086	2.262067	0.277616
1	2.841960	1.503902	2.291256
1	2.798288	2.965329	-1.752010
6	3.439559	-1.807002	0.546310
1	2.566884	-3.013900	2.104445
1	4.036755	-0.585727	-1.125169
1	4.028528	2.461122	0.338745
1	4.451679	-1.921252	0.922162
6	-1.781807	-0.353462	0.125378
6	-3.231510	-0.565326	-0.262124
1	-3.386068	-0.240558	-1.292420
1	-3.479824	-1.624137	-0.177198
1	-3.883253	0.020236	0.389780
8	-1.374887	-0.780476	1.365473
6	-2.340994	-0.892552	2.413861
1	-3.104378	-1.634632	2.167800
1	-1.774948	-1.231847	3.280792
1	-2.796958	0.076094	2.626192
38
57: R-SN2-a-CF3 (Minima)
16	-0.603697	1.642691	0.431733
16	-0.297641	-0.941049	-0.999153
8	-1.365424	2.287913	-0.649061
8	-0.912972	2.061709	1.811265
6	1.111034	2.041811	0.139025
8	-1.221682	-2.061683	-1.245398
8	-0.102380	0.045147	-2.074809
6	1.302245	-1.686882	-0.715190
6	2.052671	1.654655	1.091452
6	1.486068	2.695426	-1.029345
6	1.389660	-2.986139	-0.219553
6	2.446544	-0.936008	-0.980370
6	3.395639	1.933238	0.865495
1	1.734059	1.122248	1.981656
6	2.835693	2.962746	-1.250011
1	0.724925	2.972120	-1.749785
6	2.645034	-3.534895	0.025390
1	0.484606	-3.554694	-0.039658
6	3.695960	-1.494328	-0.729629
1	2.355483	0.066998	-1.382961
6	3.787313	2.583183	-0.305275
1	4.139225	1.633563	1.597471
1	3.143329	3.466900	-2.161070
6	3.796279	-2.789529	-0.224671
1	2.723910	-4.547913	0.408195
1	4.591401	-0.914031	-0.930558
1	4.838251	2.791273	-0.482333
1	4.773560	-3.221491	-0.030776
6	-0.730159	-0.070052	0.412149
6	-3.873274	-0.037258	-0.523669
1	-3.831764	-0.159482	0.556378
1	-3.408189	-0.889904	-1.015131
1	-3.375766	0.886120	-0.815439
17	-5.598732	0.048862	-1.024169
6	-0.928256	-0.763776	1.694429
9	-2.097413	-0.470476	2.315901
9	0.025709	-0.515003	2.635998
9	-0.922544	-2.104130	1.527685
39
58: R-SN2-a-CH2CN (Minima)
16	0.458742	-1.525145	0.873175
16	0.374953	0.946979	-0.764978
8	1.340961	-2.296997	-0.022284
8	0.554645	-1.812300	2.322013
6	-1.203862	-1.952833	0.380157
8	1.314305	2.080746	-0.897467
8	0.300134	-0.040813	-1.855907
6	-1.239170	1.708458	-0.650291
6	-2.261179	-1.599250	1.217521
6	-1.430043	-2.569749	-0.846340
6	-1.355558	3.002332	-0.142249
6	-2.369150	0.969376	-0.999664
6	-3.564670	-1.868478	0.816337
1	-2.061310	-1.118437	2.170092
6	-2.740221	-2.830065	-1.242802
1	-0.584373	-2.824792	-1.474150
6	-2.622194	3.556587	0.027371
1	-0.460317	3.568930	0.092518
6	-3.628469	1.534509	-0.830448
1	-2.258292	-0.032131	-1.401305
6	-3.804935	-2.478814	-0.415047
1	-4.394642	-1.597327	1.461522
1	-2.928642	-3.307624	-2.199580
6	-3.756927	2.823475	-0.313507
1	-2.720721	4.564171	0.419906
1	-4.511516	0.963649	-1.101460
1	-4.824608	-2.681525	-0.728531
1	-4.742999	3.258637	-0.181190
6	0.643449	0.161333	0.713661
6	3.942865	-0.105473	-0.378757
1	4.345690	0.137937	0.602701
1	3.411848	0.752019	-0.788562
1	3.277753	-0.966284	-0.323525
17	5.317118	-0.507092	-1.466955
6	0.721280	1.010208	1.949061
1	0.464154	0.391833	2.815953
6	2.056970	1.564093	2.190357
7	3.120214	1.988119	2.383645
1	0.006866	1.845971	1.934187
38
59: R-SN2-a-CH2F (Minima)
16	-0.581604	1.545791	0.800963
16	-0.399496	-1.091423	-0.536545
8	-1.529057	2.165052	-0.148770
8	-0.659066	2.015561	2.201863
6	1.046189	1.969583	0.201947
8	-1.297873	-2.265422	-0.528076
8	-0.382253	-0.220015	-1.725969
6	1.247443	-1.779962	-0.407985
6	2.142491	1.735189	1.030291
6	1.205561	2.491846	-1.076942
6	1.431301	-3.013059	0.215846
6	2.332399	-1.048405	-0.888504
6	3.419417	2.028018	0.565714
1	1.991834	1.321158	2.022465
6	2.489796	2.775241	-1.537663
1	0.329738	2.654632	-1.694195
6	2.721651	-3.512392	0.370349
1	0.568346	-3.576505	0.555606
6	3.617637	-1.557332	-0.730059
1	2.167187	-0.096661	-1.382171
6	3.593565	2.542983	-0.719325
1	4.280247	1.847824	1.202219
1	2.627482	3.177527	-2.536745
6	3.814177	-2.784563	-0.098630
1	2.873043	-4.474038	0.851488
1	4.466829	-0.991213	-1.101094
1	4.592870	2.763285	-1.082683
1	4.819317	-3.177332	0.022645
6	-0.648533	-0.159417	0.863539
6	-4.026761	-0.204735	-0.069208
1	-4.620761	-0.250856	0.841089
1	-3.432125	-1.107344	-0.190417
1	-3.375721	0.668394	-0.069430
17	-5.152399	-0.067302	-1.467239
6	-1.030346	-0.816792	2.115492
1	-0.656292	-0.254500	2.974330
1	-0.637666	-1.838401	2.153880
9	-2.432874	-0.927817	2.304870
39
60: R-SN2-a-CHFCN (Minima)
16	-0.414697	1.562505	0.717205
16	-0.550829	-0.969011	-0.850697
8	-0.994279	2.368420	-0.368947
8	-0.723223	1.976375	2.103188
6	1.355216	1.674257	0.521222
8	-1.258729	-2.256556	-0.725672
8	-0.816346	-0.125554	-2.025774
6	1.189981	-1.370408	-0.939923
6	2.169148	0.827223	1.272215
6	1.891711	2.602781	-0.363703
6	1.710159	-2.350743	-0.097044
6	2.001812	-0.677768	-1.832636
6	3.547754	0.922685	1.134455
1	1.723462	0.077949	1.919934
6	3.276095	2.690085	-0.493443
1	1.226202	3.233594	-0.943065
6	3.068732	-2.639422	-0.156087
1	1.062199	-2.861803	0.605926
6	3.361758	-0.971291	-1.879607
1	1.565321	0.079392	-2.474173
6	4.100493	1.853817	0.254445
1	4.192597	0.258405	1.700901
1	3.708562	3.407683	-1.183972
6	3.894091	-1.949911	-1.044302
1	3.485518	-3.402652	0.494139
1	4.004977	-0.431027	-2.567272
1	5.178872	1.918410	0.144553
1	4.955708	-2.175340	-1.081948
6	-0.851238	-0.098015	0.598136
6	-3.894290	0.439372	-0.485769
1	-4.082406	0.598707	0.574737
1	-3.649573	-0.604381	-0.672215
1	-3.091552	1.085976	-0.833075
17	-5.398392	0.838945	-1.385762
6	-1.094214	-0.812263	1.851795
9	-0.000114	-1.586219	2.336054
1	-1.299252	-0.057243	2.618839
6	-2.243715	-1.729499	1.836400
7	-3.188411	-2.396648	1.920966
35
61: R-SN2-a-F (Minima)
16	-0.695059	1.404565	0.915859
16	-0.676181	-1.505484	0.115733
8	-1.676975	1.764785	-0.119282
8	-0.727484	2.124158	2.202043
6	0.914303	1.713020	0.214743
8	-1.044794	-2.780841	0.755393
8	-1.372279	-1.102032	-1.115899
6	1.055222	-1.647636	-0.276583
6	2.047989	1.363128	0.950475
6	1.019855	2.257140	-1.061488
6	1.924113	-2.202564	0.663354
6	1.525317	-1.140488	-1.485354
6	3.303497	1.575680	0.395454
1	1.943656	0.917377	1.933696
6	2.284403	2.478117	-1.601759
1	0.117104	2.500810	-1.611245
6	3.284487	-2.253483	0.378179
1	1.536337	-2.594333	1.597028
6	2.887338	-1.200944	-1.760891
1	0.824128	-0.710675	-2.191908
6	3.422667	2.138752	-0.875418
1	4.192238	1.296962	0.952925
1	2.378598	2.910654	-2.593298
6	3.765287	-1.754537	-0.831480
1	3.970321	-2.686298	1.100231
1	3.263770	-0.808574	-2.700429
1	4.407175	2.305143	-1.302248
1	4.828315	-1.796174	-1.049378
6	-0.901123	-0.273220	1.320712
6	-4.404856	-0.292471	0.166687
1	-5.072253	0.119409	0.922435
1	-4.360919	-1.377554	0.245025
1	-3.406402	0.135808	0.238527
17	-5.074009	0.121232	-1.446584
9	-0.069203	-0.585589	2.398585
35
62: R-SN2-a-H (Minima)
16	-0.622049	-1.565894	-0.958114
16	-0.752671	1.319847	-0.256989
8	-1.604532	-2.028867	0.041920
8	-0.541550	-2.317544	-2.229045
6	0.969305	-1.756915	-0.160033
8	-1.324635	2.532536	-0.879084
8	-1.273541	0.894567	1.055369
6	0.974027	1.710334	0.018478
6	2.126317	-1.480859	-0.888757
6	1.037857	-2.128167	1.178575
6	1.701241	2.336921	-0.993640
6	1.585743	1.327791	1.207691
6	3.364052	-1.587557	-0.267764
1	2.053875	-1.178328	-1.929201
6	2.283833	-2.233565	1.794458
1	0.118729	-2.328504	1.718349
6	3.057127	2.581372	-0.807060
1	1.206448	2.635880	-1.912929
6	2.945044	1.573484	1.385164
1	0.995695	0.839829	1.974851
6	3.443742	-1.964249	1.073750
1	4.268998	-1.370194	-0.826960
1	2.345759	-2.523860	2.839104
6	3.680344	2.197637	0.381237
1	3.629295	3.072819	-1.588406
1	3.429530	1.270134	2.308292
1	4.413154	-2.042309	1.556903
1	4.740586	2.386101	0.521764
6	-0.851520	0.058932	-1.384546
6	-4.231264	0.181650	-0.290778
1	-4.927727	-0.164792	-1.053259
1	-3.854662	1.174158	-0.530654
1	-3.398231	-0.508443	-0.165197
17	-5.124449	0.283530	1.264941
1	-0.471337	0.307850	-2.368931
38
63: R-SN2-a-Me (Minima)
16	-0.639499	1.503599	1.018478
16	-0.663701	-1.223564	-0.081780
8	-1.714641	2.004052	0.138279
8	-0.535259	2.119937	2.360045
6	0.880792	1.921010	0.172223
8	-1.407984	-2.463562	0.235714
8	-1.010818	-0.510122	-1.325225
6	1.034056	-1.760764	-0.274216
6	2.090935	1.751391	0.845252
6	0.851474	2.336944	-1.155750
6	1.518074	-2.812393	0.504563
6	1.877109	-1.068814	-1.142009
6	3.283619	2.003472	0.177019
1	2.094110	1.428432	1.881848
6	2.051619	2.587187	-1.818104
1	-0.106287	2.453483	-1.650019
6	2.860408	-3.170270	0.411997
1	0.841321	-3.352462	1.158517
6	3.216416	-1.435211	-1.229768
1	1.481859	-0.253389	-1.737057
6	3.265321	2.419032	-1.154707
1	4.229646	1.873325	0.693923
1	2.037813	2.913923	-2.853733
6	3.710056	-2.481789	-0.452519
1	3.241701	-3.991024	1.012352
1	3.875485	-0.896711	-1.904235
1	4.199023	2.612827	-1.674256
1	4.756667	-2.763256	-0.522122
6	-0.718268	-0.181170	1.260350
6	-4.157840	-0.314961	0.163349
1	-4.894885	-0.187786	0.955258
1	-3.663145	-1.281874	0.238275
1	-3.413099	0.480866	0.176444
17	-5.024129	-0.250136	-1.410523
6	-0.221525	-0.753101	2.561839
1	-0.450416	-0.060974	3.373710
1	0.861780	-0.952684	2.580412
1	-0.734026	-1.696772	2.774784
40
64: R-SN2-a-NHMe (Minima)
16	-0.492796	1.566269	0.958758
16	-0.741683	-1.074006	-0.386677
8	-1.458113	2.184024	0.027366
8	-0.461525	2.082436	2.341403
6	1.120409	1.918814	0.270588
8	-1.580741	-2.274015	-0.161717
8	-1.018465	-0.255123	-1.582374
6	0.917984	-1.717973	-0.575815
6	2.253141	1.559278	1.002521
6	1.234911	2.457216	-1.007869
6	1.299241	-2.858995	0.132132
6	1.841563	-1.012311	-1.345571
6	3.512414	1.745272	0.443817
1	2.142075	1.137277	1.996709
6	2.501358	2.642859	-1.558955
1	0.334029	2.718426	-1.551851
6	2.621896	-3.291944	0.068627
1	0.556777	-3.410543	0.700282
6	3.158086	-1.456414	-1.407800
1	1.526197	-0.125028	-1.882755
6	3.637831	2.285836	-0.836495
1	4.398693	1.466554	1.005981
1	2.599419	3.065750	-2.554499
6	3.550505	-2.591028	-0.698394
1	2.924853	-4.180327	0.614784
1	3.880066	-0.909289	-2.006470
1	4.623269	2.428606	-1.269880
1	4.580817	-2.930958	-0.745873
6	-0.710475	-0.139262	1.054349
6	-4.124934	0.078120	-0.040897
1	-4.840374	0.277160	0.756017
1	-3.689323	-0.914428	0.059116
1	-3.332343	0.825721	-0.062766
17	-5.008819	0.143325	-1.605008
7	-0.203519	-0.780055	2.192040
1	0.692466	-1.241890	2.064287
6	-1.119097	-1.565308	2.998097
1	-1.952113	-0.929639	3.312921
1	-1.536014	-2.434118	2.468367
1	-0.600520	-1.919156	3.895759
39
65: R-SN2-a-OMe (Minima)
16	-0.584705	1.556060	0.515617
16	-0.643668	-1.283717	-0.436564
8	-1.311053	2.046610	-0.669799
8	-0.822086	2.236121	1.805252
6	1.150437	1.778617	0.151547
8	-1.313942	-2.530943	-0.013649
8	-0.973317	-0.728841	-1.761403
6	1.099601	-1.669304	-0.467303
6	2.092655	1.356744	1.091645
6	1.543869	2.302298	-1.076088
6	1.651610	-2.443719	0.553586
6	1.899995	-1.122416	-1.467764
6	3.444764	1.474576	0.794454
1	1.762754	0.928121	2.032213
6	2.902406	2.424235	-1.360336
1	0.784665	2.606414	-1.788796
6	3.024091	-2.672188	0.565079
1	1.009181	-2.862488	1.319767
6	3.270893	-1.358089	-1.447450
1	1.443436	-0.522519	-2.246819
6	3.850521	2.011567	-0.427967
1	4.185756	1.142795	1.515506
1	3.218732	2.838220	-2.313237
6	3.833225	-2.129722	-0.432729
1	3.463025	-3.277133	1.353025
1	3.900905	-0.932929	-2.222717
1	4.908745	2.102496	-0.654286
1	4.904149	-2.309855	-0.418901
6	-0.923004	-0.112679	0.795218
6	-4.034981	-0.039416	-0.193755
1	-4.228920	0.251113	0.837245
1	-3.675161	-1.064927	-0.238920
1	-3.311535	0.632861	-0.649875
17	-5.588671	0.061302	-1.102099
8	-0.423906	-0.563341	2.014900
6	-1.448005	-0.801749	2.968320
1	-0.959020	-1.178616	3.871159
1	-1.982156	0.125607	3.199556
1	-2.157204	-1.548168	2.594771
38
66: TS-SN2-a-CF3 (TS, IF = 550.21i cm**-1)
6	3.206070	-0.050451	-0.380387
1	3.414021	-0.507096	0.573253
1	3.182273	1.024007	-0.466986
1	2.875139	-0.666647	-1.200276
17	5.349186	-0.160684	-1.008176
6	1.072836	0.078632	0.266075
16	0.628848	-1.628618	0.422455
16	0.388618	0.933514	-1.114852
8	1.243915	-2.393816	-0.666950
8	0.956565	-2.007783	1.804835
6	-1.133797	-1.800333	0.234692
8	1.188634	2.141613	-1.354001
8	0.267183	-0.056156	-2.192818
6	-1.264452	1.483058	-0.730201
6	-1.976275	-1.351558	1.250770
6	-1.630774	-2.418786	-0.908552
6	-1.462509	2.520774	0.181053
6	-2.332524	0.872177	-1.379763
6	-3.347944	-1.522308	1.107260
1	-1.564410	-0.874400	2.132129
6	-3.006474	-2.589502	-1.036330
1	-0.941471	-2.751580	-1.675783
6	-2.761553	2.928881	0.460407
1	-0.618908	3.003170	0.660404
6	-3.627563	1.293603	-1.094261
1	-2.142757	0.075683	-2.088930
6	-3.861630	-2.140103	-0.032678
1	-4.017559	-1.172900	1.886685
1	-3.409089	-3.071831	-1.921524
6	-3.842267	2.314497	-0.172390
1	-2.930147	3.732698	1.170145
1	-4.467335	0.816728	-1.589572
1	-4.934264	-2.271164	-0.138186
1	-4.854223	2.637563	0.052347
6	1.170583	0.827449	1.559364
9	0.034994	0.831407	2.304996
9	2.131809	0.347626	2.364037
9	1.470126	2.124524	1.347049
39
67: TS-SN2-a-CH2CN (TS, IF = 554.66i cm**-1)
6	3.360006	0.168949	0.019383
1	3.429461	-0.306902	0.985351
1	3.250854	1.238990	-0.052589
1	3.197107	-0.447193	-0.849423
17	5.549871	0.231081	-0.238572
6	1.123391	0.162181	0.367819
16	0.841244	-1.566892	0.456279
16	0.549835	1.047751	-1.019664
8	1.627416	-2.255976	-0.576626
8	1.090423	-1.906662	1.870318
6	-0.858302	-1.973128	0.106678
8	1.400776	2.245169	-1.146425
8	0.442112	0.120525	-2.155190
6	-1.081749	1.677855	-0.668948
6	-1.824917	-1.808559	1.096374
6	-1.186428	-2.448962	-1.161728
6	-1.202802	2.937579	-0.082811
6	-2.201849	0.900889	-0.955583
6	-3.151042	-2.105081	0.797340
1	-1.545468	-1.451972	2.080851
6	-2.515728	-2.746041	-1.446638
1	-0.405857	-2.568597	-1.903465
6	-2.468913	3.415801	0.237495
1	-0.315704	3.533989	0.102272
6	-3.462302	1.389025	-0.627782
1	-2.088956	-0.064639	-1.434372
6	-3.496598	-2.567617	-0.471258
1	-3.914889	-1.975741	1.557574
1	-2.785840	-3.116182	-2.430692
6	-3.596014	2.639816	-0.027787
1	-2.574889	4.395782	0.692120
1	-4.340100	0.788170	-0.844172
1	-4.533302	-2.795934	-0.699375
1	-4.582604	3.014766	0.227196
6	1.066357	0.916431	1.678695
1	1.775044	0.472584	2.384680
1	1.402990	1.945168	1.505104
6	-0.229510	0.968844	2.360987
7	-1.242905	0.989036	2.925542
38
68: TS-SN2-a-CH2F (TS, IF = 546.46i cm**-1)
6	-3.385614	-0.077548	-0.012550
1	-3.513862	0.603754	0.814106
1	-3.380915	-1.141426	0.164728
1	-3.077561	0.309145	-0.970155
17	-5.544126	-0.046570	-0.523010
6	-1.192827	-0.128056	0.528496
16	-0.765407	1.548937	0.254917
16	-0.644084	-1.328936	-0.614137
8	-1.316540	2.018253	-1.025238
8	-1.178602	2.260983	1.479294
6	1.005231	1.708068	0.110721
8	-1.285227	-2.591291	-0.200889
8	-0.865840	-0.834359	-1.980996
6	1.115115	-1.585050	-0.460359
6	1.825338	1.249698	1.140375
6	1.529960	2.315519	-1.025788
6	1.615085	-2.282750	0.637489
6	1.956800	-1.079633	-1.446598
6	3.200376	1.408035	1.021125
1	1.392244	0.746715	1.998066
6	2.909456	2.474509	-1.129149
1	0.859137	2.649665	-1.809586
6	2.988126	-2.470559	0.745407
1	0.941827	-2.659357	1.398410
6	3.329641	-1.271589	-1.325671
1	1.533358	-0.545857	-2.289635
6	3.741391	2.021799	-0.108689
1	3.853265	1.043111	1.807707
1	3.332639	2.946928	-2.010240
6	3.843832	-1.964214	-0.232509
1	3.391598	-3.013621	1.594487
1	3.996474	-0.875026	-2.084676
1	4.817330	2.139358	-0.195927
1	4.915880	-2.110281	-0.140257
6	-1.296529	-0.567578	1.941148
1	-1.844162	0.181265	2.516491
1	-1.814275	-1.528739	1.982273
9	-0.060401	-0.756286	2.598316
39
69: TS-SN2-a-CHFCN (TS, IF = 556.54i cm**-1)
6	-3.233550	-0.038172	-0.389592
1	-3.480729	0.405188	0.559506
1	-3.256265	-1.111164	-0.496661
1	-2.869684	0.580453	-1.192578
17	-5.373520	0.139974	-1.111647
6	-1.134623	-0.219251	0.328353
16	-0.693032	1.475496	0.576830
16	-0.494370	-1.062393	-1.068059
8	-1.419889	2.317880	-0.380018
8	-0.897966	1.703858	2.016926
6	1.034906	1.729197	0.231671
8	-1.200302	-2.354960	-1.116053
8	-0.566041	-0.146273	-2.212979
6	1.226947	-1.450187	-0.823792
6	1.990677	1.344044	1.170666
6	1.390014	2.359448	-0.958366
6	1.586612	-2.411962	0.120119
6	2.181922	-0.797648	-1.596462
6	3.331938	1.586036	0.897150
1	1.691483	0.871243	2.099214
6	2.735823	2.604607	-1.213882
1	0.616766	2.650534	-1.659857
6	2.933690	-2.693940	0.314248
1	0.831761	-2.949661	0.683826
6	3.526637	-1.094639	-1.398590
1	1.867498	-0.068068	-2.332614
6	3.703327	2.215536	-0.290299
1	4.088463	1.287316	1.615716
1	3.027228	3.098762	-2.135328
6	3.902078	-2.032675	-0.440541
1	3.226242	-3.436597	1.049562
1	4.280164	-0.585003	-1.990296
1	4.752616	2.405153	-0.494950
1	4.952982	-2.255907	-0.284239
6	-1.306274	-1.058767	1.560342
9	-2.456298	-0.730349	2.265442
1	-1.412608	-2.099491	1.227935
6	-0.202015	-1.023466	2.537398
7	0.686278	-1.068831	3.280846
35
70: TS-SN2-a-F (TS, IF = 526.99i cm**-1)
6	-3.534449	0.077993	-0.174939
1	-3.417968	-0.507641	-1.073932
1	-3.393891	1.146695	-0.229125
1	-3.418757	-0.413134	0.778530
17	-5.663221	0.106299	-0.181821
6	-1.247962	0.081850	-0.322975
9	-0.984339	0.434381	-1.636899
16	-0.738713	-1.582486	-0.068446
16	-0.625478	1.366824	0.702573
8	-1.182477	-1.993817	1.269395
8	-1.246633	-2.305587	-1.245477
6	1.033599	-1.706903	-0.103035
8	-1.366395	2.574149	0.301581
8	-0.687563	0.917271	2.099680
6	1.076721	1.661896	0.289159
6	1.714530	-1.314006	-1.256195
6	1.709116	-2.165235	1.023838
6	1.382723	2.268391	-0.929313
6	2.072769	1.241198	1.166321
6	3.101145	-1.394249	-1.274675
1	1.167273	-0.943101	-2.115916
6	3.098079	-2.254705	0.985877
1	1.145006	-2.447498	1.906212
6	2.718088	2.456068	-1.268376
1	0.588154	2.592452	-1.591820
6	3.404072	1.440474	0.816704
1	1.798445	0.769414	2.103161
6	3.790757	-1.870022	-0.159154
1	3.646103	-1.082730	-2.160040
1	3.638196	-2.619799	1.853929
6	3.725536	2.043695	-0.397344
1	2.972618	2.928289	-2.212155
1	4.190805	1.117393	1.490896
1	4.874398	-1.933610	-0.182248
1	4.766683	2.192551	-0.667247
35
71: TS-SN2-a-H (TS, IF = 538.70i cm**-1)
6	-3.505750	0.138623	-0.303584
1	-3.485049	-0.521576	-1.156012
1	-3.398681	1.201061	-0.454339
1	-3.331105	-0.275566	0.676519
17	-5.668724	0.171005	-0.131845
6	-1.231811	0.125331	-0.535361
16	-0.821139	-1.525772	-0.242265
16	-0.677151	1.388438	0.500129
8	-1.346185	-1.968964	1.058929
8	-1.256779	-2.251210	-1.451103
6	0.951706	-1.695284	-0.142625
8	-1.377038	2.611788	0.064483
8	-0.785045	0.974317	1.907994
6	1.054709	1.673627	0.178850
6	1.729278	-1.359927	-1.250726
6	1.530658	-2.142946	1.040182
6	1.430357	2.268749	-1.025032
6	2.001817	1.263270	1.111114
6	3.110433	-1.478884	-1.166807
1	1.259569	-1.004718	-2.162855
6	2.916358	-2.267446	1.110530
1	0.894341	-2.387126	1.883834
6	2.781550	2.451422	-1.295464
1	0.674280	2.591511	-1.734131
6	3.352161	1.450860	0.829728
1	1.675846	0.803584	2.037192
6	3.703024	-1.934784	0.011398
1	3.727135	-1.211872	-2.019145
1	3.379816	-2.619371	2.027093
6	3.741136	2.040934	-0.369934
1	3.086724	2.916284	-2.227918
1	4.100118	1.128600	1.547290
1	4.783392	-2.024857	0.071852
1	4.795730	2.181877	-0.586814
1	-1.094553	0.383714	-1.583052
38
72: TS-SN2-a-Me (TS, IF = 535.95i cm**-1)
6	3.432300	0.081098	0.153193
1	3.421725	-0.586856	1.000444
1	3.334506	1.142893	0.316634
1	3.220381	-0.322482	-0.824120
17	5.579385	0.092834	-0.073297
6	1.153975	0.113961	0.506563
16	0.764272	-1.547470	0.165181
16	0.640656	1.340844	-0.611108
8	1.269725	-1.944519	-1.157864
8	1.235006	-2.311099	1.338028
6	-1.006015	-1.764307	0.101520
8	1.388809	2.562847	-0.254631
8	0.718990	0.852823	-1.996734
6	-1.074612	1.716043	-0.293791
6	-1.760152	-1.589017	1.262358
6	-1.610465	-2.086141	-1.110339
6	-1.413730	2.500320	0.809519
6	-2.054572	1.179217	-1.124971
6	-3.142091	-1.724960	1.197446
1	-1.271458	-1.365282	2.204816
6	-2.993901	-2.235496	-1.160445
1	-0.992699	-2.216373	-1.992214
6	-2.757210	2.727506	1.091860
1	-0.635051	2.940136	1.423300
6	-3.394410	1.414609	-0.834610
1	-1.761045	0.590733	-1.986061
6	-3.758228	-2.048130	-0.011554
1	-3.739207	-1.586034	2.093376
1	-3.474202	-2.492779	-2.099547
6	-3.745754	2.180602	0.275048
1	-3.031740	3.337000	1.947359
1	-4.163937	0.994654	-1.474603
1	-4.837602	-2.157475	-0.055326
1	-4.792968	2.358202	0.500728
6	1.031277	0.522044	1.955335
1	-0.004737	0.653486	2.297612
1	1.503480	-0.234570	2.584890
1	1.557468	1.468082	2.110402
40
73: TS-SN2-a-NHMe (TS, IF = 549.34i cm**-1)
6	3.345169	0.106005	0.029773
1	3.342990	-0.401188	0.983360
1	3.206064	1.174791	-0.013079
1	3.185880	-0.484355	-0.857829
17	5.500615	0.165225	-0.137512
6	1.081206	0.149681	0.371777
16	0.768018	-1.592183	0.385830
16	0.498670	1.062223	-1.003987
8	1.478834	-2.260426	-0.719231
8	1.088919	-2.008190	1.766556
6	-0.960671	-1.964390	0.118114
8	1.407869	2.202585	-1.228223
8	0.243386	0.146878	-2.131412
6	-1.060427	1.790813	-0.534158
6	-1.865973	-1.851862	1.170735
6	-1.380073	-2.334771	-1.158252
6	-1.062771	3.023125	0.117395
6	-2.241484	1.085917	-0.757000
6	-3.216273	-2.089724	0.934034
1	-1.515460	-1.590500	2.163053
6	-2.732681	-2.573752	-1.384204
1	-0.648260	-2.416377	-1.952696
6	-2.270203	3.549126	0.565284
1	-0.127120	3.549916	0.267433
6	-3.443530	1.622239	-0.305304
1	-2.216205	0.133712	-1.274850
6	-3.650549	-2.443013	-0.342614
1	-3.929137	-2.002444	1.748158
1	-3.070586	-2.860985	-2.375229
6	-3.457668	2.847175	0.359786
1	-2.284958	4.507295	1.075720
1	-4.368622	1.078970	-0.472365
1	-4.705557	-2.624432	-0.524494
1	-4.397510	3.259107	0.715145
7	1.035348	0.878750	1.566047
1	1.919633	0.877303	2.058107
6	-0.085750	0.798386	2.487347
1	-0.093619	-0.133398	3.068545
1	-0.039345	1.641401	3.183649
1	-1.025062	0.873964	1.935460
39
74: TS-SN2-a-OMe (TS, IF = 517.66i cm**-1)
6	3.397980	0.026821	-0.072186
1	3.469359	-0.636353	0.775028
1	3.357214	1.091819	0.091893
1	3.051399	-0.373403	-1.011568
17	5.503264	-0.034711	-0.561690
6	1.124161	0.104726	0.447104
16	0.671862	-1.578389	0.174251
16	0.593796	1.329682	-0.698165
8	1.173531	-2.026390	-1.134321
8	1.137072	-2.284696	1.382562
6	-1.101848	-1.734084	0.125321
8	1.300398	2.563761	-0.307041
8	0.754128	0.828150	-2.072287
6	-1.138824	1.641837	-0.439353
6	-1.854206	-1.325808	1.227849
6	-1.707663	-2.232692	-1.024341
6	-1.545290	2.351703	0.690372
6	-2.061638	1.130955	-1.348401
6	-3.239041	-1.424251	1.168097
1	-1.358948	-0.924749	2.105040
6	-3.095078	-2.342381	-1.063987
1	-1.090161	-2.527331	-1.866035
6	-2.904931	2.547034	0.908634
1	-0.805545	2.744312	1.378096
6	-3.418213	1.336643	-1.120624
1	-1.711496	0.584419	-2.216745
6	-3.858069	-1.937038	0.028066
1	-3.838123	-1.099765	2.013214
1	-3.579206	-2.738051	-1.951611
6	-3.838805	2.039680	0.006243
1	-3.236111	3.098984	1.783002
1	-4.146847	0.941291	-1.821209
1	-4.940454	-2.015201	-0.009428
1	-4.899190	2.194296	0.182126
8	0.719531	0.502119	1.715331
6	1.770500	0.699834	2.649629
1	2.313870	-0.232913	2.827750
1	2.460927	1.476063	2.305320
1	1.295826	1.024563	3.577993
30
75: b-CF3 (Minima)
6	3.488143	-0.804116	-0.834522
6	3.192064	-0.749477	0.526988
6	1.894655	-0.988660	0.966746
6	0.912501	-1.272867	0.018874
6	1.190752	-1.340187	-1.343965
6	2.494520	-1.104042	-1.765844
1	4.502807	-0.617332	-1.172032
1	3.971542	-0.526020	1.247864
1	1.643484	-0.959299	2.021595
1	0.404500	-1.575053	-2.052023
1	2.734946	-1.155079	-2.822629
16	-0.746535	-1.532758	0.577776
8	-1.464688	-2.344400	-0.402937
8	-0.705401	-1.928917	1.984512
6	-1.520285	0.142049	0.584897
6	-0.525923	1.143782	1.150726
8	-0.385658	1.323530	2.336928
8	0.176162	1.716969	0.188907
6	1.242721	2.598351	0.607647
6	2.049170	2.931367	-0.620075
1	0.793882	3.482516	1.068745
1	1.835759	2.077348	1.364179
1	2.867295	3.602306	-0.345599
1	1.431844	3.429451	-1.372093
1	2.476387	2.024802	-1.056720
1	-2.333580	0.030063	1.306463
6	-2.130106	0.534027	-0.753774
9	-1.279625	0.399524	-1.776943
9	-2.522159	1.814364	-0.709796
9	-3.206761	-0.210376	-1.015220
31
76: b-CH2CN (Minima)
6	-2.805983	-1.871424	0.318508
6	-2.321530	-1.660558	-0.972399
6	-0.969734	-1.407220	-1.175685
6	-0.126124	-1.356949	-0.065374
6	-0.590116	-1.578323	1.228364
6	-1.944073	-1.838830	1.413402
1	-3.862300	-2.069972	0.470642
1	-2.994706	-1.700390	-1.822420
1	-0.571883	-1.251252	-2.172425
1	0.095488	-1.544867	2.066880
1	-2.325087	-2.016109	2.413726
16	1.587875	-0.985305	-0.320315
8	2.345942	-1.404847	0.862571
8	1.967728	-1.462819	-1.651509
6	1.704151	0.852301	-0.386652
6	0.491029	1.400220	-1.114773
8	0.390596	1.406739	-2.320237
8	-0.433429	1.804852	-0.259472
6	-1.707625	2.207978	-0.807991
6	-2.704829	2.176162	0.321252
1	-1.590871	3.207071	-1.237344
1	-1.968191	1.514012	-1.611119
1	-3.684574	2.488715	-0.049390
1	-2.408002	2.852503	1.126967
1	-2.793393	1.164079	0.725123
1	2.566673	0.994686	-1.043504
6	2.026759	1.468764	0.973248
1	2.167148	2.546249	0.837855
6	1.048645	1.266515	2.035095
7	0.316398	1.116915	2.920724
1	2.978798	1.058523	1.322195
30
77: b-CH2F (Minima)
6	-2.662418	-2.052021	0.125064
6	-2.197164	-1.647221	-1.125168
6	-0.866766	-1.272762	-1.284354
6	-0.026621	-1.305010	-0.172598
6	-0.472890	-1.710525	1.082211
6	-1.803194	-2.089766	1.223011
1	-3.701063	-2.344564	0.244076
1	-2.867487	-1.627548	-1.978220
1	-0.480579	-0.962267	-2.249196
1	0.207693	-1.719151	1.925135
1	-2.170490	-2.413526	2.191442
16	1.653421	-0.772592	-0.371406
8	2.487082	-1.407020	0.654055
8	2.006736	-0.911204	-1.786910
6	1.638744	1.027316	-0.006589
6	0.432028	1.648250	-0.685783
8	0.409903	1.937432	-1.861098
8	-0.583778	1.779726	0.153983
6	-1.831427	2.229785	-0.414029
6	-2.904082	1.974873	0.613376
1	-1.734232	3.290529	-0.663437
1	-2.006332	1.674602	-1.339681
1	-3.869339	2.309289	0.224110
1	-2.698652	2.518307	1.539370
1	-2.972435	0.907140	0.838697
1	2.528898	1.379568	-0.538056
6	1.815440	1.298541	1.474992
1	1.784566	2.378249	1.650207
1	2.782117	0.903163	1.796214
9	0.828128	0.696382	2.226755
31
78: b-CHFCN (Minima)
6	-3.316683	-1.118078	0.774435
6	-2.954673	-1.240960	-0.566813
6	-1.613828	-1.344022	-0.919767
6	-0.653939	-1.307340	0.092242
6	-0.997866	-1.200959	1.437541
6	-2.344521	-1.107092	1.773359
1	-4.365435	-1.038618	1.043029
1	-3.716678	-1.264126	-1.338845
1	-1.313351	-1.450315	-1.956162
1	-0.227046	-1.192461	2.199141
1	-2.633393	-1.025838	2.816045
16	1.058422	-1.393821	-0.356379
8	1.835169	-1.777147	0.823582
8	1.174525	-2.145930	-1.605853
6	1.545300	0.334709	-0.786117
6	0.358268	1.058997	-1.390983
8	0.015466	0.934414	-2.542117
8	-0.250887	1.785334	-0.467116
6	-1.489214	2.432846	-0.843670
6	-2.209551	2.785153	0.431591
1	-1.239361	3.312506	-1.443159
1	-2.058811	1.737342	-1.464803
1	-3.147389	3.291914	0.189690
1	-1.606531	3.452631	1.052508
1	-2.440495	1.882491	1.003290
1	2.289942	0.182251	-1.572309
6	2.238559	1.090524	0.345937
9	3.482935	0.547513	0.545441
1	2.359902	2.133848	0.030398
6	1.527153	1.101603	1.633129
7	1.012753	1.152321	2.668713
27
79: b-F (Minima)
6	2.144734	2.414843	0.112533
6	1.647939	1.893192	1.306417
6	0.396106	1.287177	1.333613
6	-0.336256	1.222821	0.149610
6	0.142960	1.739025	-1.052888
6	1.395714	2.342056	-1.061824
1	3.123276	2.884550	0.097409
1	2.233995	1.959172	2.217159
1	-0.012480	0.871862	2.248628
1	-0.455009	1.671593	-1.955090
1	1.788136	2.754696	-1.985415
16	-1.874809	0.352231	0.147902
8	-2.758660	0.921153	-0.869627
8	-2.334402	0.170360	1.524799
6	-1.384493	-1.312109	-0.482158
6	-0.162988	-1.795479	0.279348
8	-0.239563	-2.218384	1.409449
8	0.937306	-1.623968	-0.426806
6	2.180184	-1.910166	0.255348
6	3.294347	-1.391258	-0.615503
1	2.241197	-2.990137	0.416232
1	2.153467	-1.417015	1.230931
1	4.254819	-1.591655	-0.133519
1	3.290244	-1.880834	-1.592758
1	3.197973	-0.311928	-0.759967
1	-2.242836	-1.964871	-0.296888
9	-1.146973	-1.172781	-1.811405
27
80: b-H (Minima)
6	1.920409	2.509706	0.325763
6	1.469595	1.751166	1.405319
6	0.273818	1.046586	1.309794
6	-0.449970	1.119151	0.121671
6	-0.017836	1.876168	-0.964318
6	1.178942	2.576018	-0.853498
1	2.854693	3.056783	0.405194
1	2.047481	1.709523	2.322819
1	-0.098931	0.452013	2.137195
1	-0.611106	1.919598	-1.871831
1	1.532018	3.174488	-1.686951
16	-1.929535	0.154808	-0.033200
8	-2.839419	0.814356	-0.973951
8	-2.397164	-0.193146	1.310950
6	-1.360841	-1.361991	-0.839087
6	-0.182992	-1.953011	-0.103117
8	-0.272317	-2.644765	0.885227
8	0.955709	-1.561109	-0.664248
6	2.166684	-1.927473	0.027815
6	3.299679	-1.186455	-0.634522
1	2.285968	-3.013260	-0.032500
1	2.056081	-1.654503	1.081312
1	4.240587	-1.438435	-0.138266
1	3.383162	-1.458851	-1.689949
1	3.147248	-0.106347	-0.560057
1	-2.216306	-2.040004	-0.807430
1	-1.107728	-1.099809	-1.867097
30
81: b-Me (Minima)
6	2.392960	2.297285	-0.074230
6	1.992336	1.593711	-1.210023
6	0.708034	1.065649	-1.284237
6	-0.156208	1.255066	-0.207285
6	0.223244	1.965904	0.928778
6	1.511819	2.487624	0.989036
1	3.397206	2.706078	-0.020905
1	2.679062	1.458481	-2.039279
1	0.373404	0.518834	-2.159696
1	-0.482175	2.114583	1.739462
1	1.825980	3.045860	1.864912
16	-1.767948	0.518269	-0.270913
8	-2.669433	1.282290	0.598865
8	-2.121749	0.305653	-1.677878
6	-1.553177	-1.127818	0.500100
6	-0.409400	-1.837807	-0.201905
8	-0.526936	-2.441926	-1.244192
8	0.731893	-1.674499	0.456720
6	1.917870	-2.195120	-0.175099
6	3.096781	-1.718599	0.633908
1	1.844750	-3.286190	-0.205406
1	1.948546	-1.827012	-1.204796
1	4.022168	-2.091885	0.187427
1	3.039048	-2.082954	1.663003
1	3.135446	-0.625915	0.648619
1	-2.478052	-1.635638	0.208096
6	-1.418779	-1.013927	2.007312
1	-1.358863	-2.015585	2.439708
1	-2.289036	-0.504232	2.422751
1	-0.513403	-0.470686	2.284455
32
82: b-NHMe (Minima)
6	-2.806156	-1.874803	0.306153
6	-2.350514	-1.550362	-0.971057
6	-1.001307	-1.286062	-1.183696
6	-0.127853	-1.343083	-0.097980
6	-0.565840	-1.676854	1.180357
6	-1.916203	-1.946974	1.377099
1	-3.860150	-2.079474	0.466433
1	-3.044743	-1.507674	-1.804096
1	-0.625914	-1.038793	-2.170587
1	0.142205	-1.733157	2.000038
1	-2.273267	-2.214559	2.366347
16	1.578894	-0.916753	-0.358922
8	2.379398	-1.476542	0.740339
8	1.913650	-1.250935	-1.751985
6	1.701833	0.974125	-0.176407
6	0.450429	1.543695	-0.826015
8	0.334093	1.632461	-2.028654
8	-0.487998	1.859165	0.052913
6	-1.763305	2.273531	-0.482726
6	-2.770621	2.165059	0.633008
1	-1.660955	3.296580	-0.856211
1	-2.009608	1.621994	-1.324877
1	-3.752339	2.480575	0.269836
1	-2.494485	2.802632	1.477055
1	-2.846808	1.131007	0.980404
1	2.520539	1.165045	-0.875927
7	2.053890	1.441239	1.103442
1	3.042671	1.296228	1.259736
6	1.288539	1.088255	2.291307
1	0.228242	1.268783	2.121207
1	1.431264	0.044927	2.597873
1	1.616649	1.732907	3.110264
31
83: b-OMe (Minima)
6	-1.453244	0.886901	-0.222720
16	-1.032338	-0.320216	1.140614
8	-0.532019	0.437136	2.292746
8	-2.203329	-1.192688	1.291139
6	0.298176	-1.264095	0.448503
6	0.009687	-2.193826	-0.549519
6	1.601253	-1.001284	0.864086
6	1.064262	-2.879640	-1.142016
1	-1.016767	-2.372172	-0.851241
6	2.644815	-1.698819	0.263935
1	1.780512	-0.269119	1.644003
6	2.375323	-2.630943	-0.736996
1	0.862926	-3.608600	-1.920231
1	3.667053	-1.514075	0.577918
1	3.193644	-3.169113	-1.205233
6	-0.166187	1.324246	-0.913616
8	0.093317	1.078749	-2.065303
8	0.611949	1.979856	-0.063897
6	1.917855	2.346985	-0.560829
6	2.663908	2.996477	0.575463
1	1.786182	3.021393	-1.411350
1	2.413469	1.438742	-0.916592
1	3.660726	3.289226	0.235533
1	2.142590	3.891045	0.925775
1	2.776144	2.305333	1.415094
8	-2.280009	0.296508	-1.138425
6	-3.670850	0.461738	-0.876620
1	-3.925235	1.526941	-0.823096
1	-4.193558	0.006655	-1.718157
1	-3.959885	-0.038906	0.050441
1	-1.899644	1.733195	0.319214
29
84: b-CF3- (Minima)
6	-3.485040	-1.422975	1.304156
6	-3.559913	-1.160703	-0.062168
6	-2.395479	-0.946516	-0.796995
6	-1.167034	-0.997823	-0.149624
6	-1.077898	-1.265763	1.214383
6	-2.244879	-1.475938	1.941329
1	-4.394310	-1.583208	1.875845
1	-4.525823	-1.116119	-0.556471
1	-2.427839	-0.723195	-1.858117
1	-0.104272	-1.286692	1.695774
1	-2.188089	-1.677453	3.006826
16	0.344561	-0.795267	-1.089232
8	1.004817	-2.117723	-1.089184
8	-0.056957	-0.277012	-2.411208
6	1.319786	0.298196	-0.189826
6	0.770168	1.545168	0.243059
8	1.238028	2.336818	1.056138
8	-0.428712	1.793747	-0.358947
6	-1.156090	2.914541	0.136193
6	-2.511470	2.900006	-0.531000
1	-1.243218	2.842690	1.225785
1	-0.607629	3.836870	-0.086015
1	-3.107146	3.750861	-0.188179
1	-3.049316	1.978268	-0.292057
1	-2.410342	2.966403	-1.618173
6	2.576547	-0.221082	0.372403
9	3.351730	0.753523	0.881854
9	3.352055	-0.872537	-0.527918
9	2.415706	-1.120258	1.396803
30
85: b-CH2CN- (Minima)
6	-3.568397	0.132968	-1.112013
6	-3.118525	-0.912923	-0.308515
6	-1.981750	-0.750462	0.479633
6	-1.302708	0.464745	0.454832
6	-1.746760	1.518786	-0.343308
6	-2.883931	1.348494	-1.126194
1	-4.455108	0.003345	-1.725522
1	-3.654690	-1.857441	-0.292618
1	-1.614893	-1.548642	1.114210
1	-1.205894	2.459546	-0.344302
1	-3.238563	2.166138	-1.746745
16	0.200563	0.672142	1.405214
8	0.207269	2.089780	1.836867
8	0.132059	-0.349832	2.468731
6	1.531322	0.458435	0.362949
6	1.772673	-0.748684	-0.340736
8	2.637340	-0.895617	-1.210304
8	0.950189	-1.777100	0.014544
6	1.124372	-2.988973	-0.713548
6	0.023146	-3.933275	-0.291561
1	1.085640	-2.781895	-1.788281
1	2.114493	-3.408519	-0.499914
1	0.128190	-4.889322	-0.812381
1	-0.958272	-3.514555	-0.531937
1	0.062692	-4.122020	0.785269
6	2.272700	1.682658	-0.090566
1	3.312781	1.417189	-0.307272
6	1.707124	2.275407	-1.309761
7	1.221395	2.721047	-2.266290
1	2.274391	2.453676	0.684119
29
86: b-CH2F- (Minima)
6	-3.479914	0.510292	-1.178078
6	-3.439365	0.154727	0.168525
6	-2.248728	0.265839	0.884027
6	-1.108661	0.730747	0.237847
6	-1.135332	1.086710	-1.108994
6	-2.328851	0.975434	-1.815110
1	-4.407900	0.418934	-1.734905
1	-4.333762	-0.214034	0.662155
1	-2.187970	-0.017596	1.929656
1	-0.218579	1.419545	-1.589823
1	-2.361023	1.244941	-2.866769
16	0.422063	0.929453	1.151538
8	0.616255	2.390538	1.313928
8	0.235875	0.167075	2.404893
6	1.688810	0.342751	0.165332
6	1.677954	-0.999330	-0.314164
8	2.471935	-1.481994	-1.123420
8	0.667963	-1.751638	0.207996
6	0.532107	-3.071544	-0.307885
6	-0.750045	-3.640342	0.254536
1	0.511763	-3.038344	-1.402485
1	1.400290	-3.674754	-0.017557
1	-0.905233	-4.658262	-0.114185
1	-1.606970	-3.028954	-0.043718
1	-0.715635	-3.671395	1.347446
6	2.557560	1.321593	-0.490981
1	3.493374	0.837359	-0.782321
1	2.756595	2.187850	0.141455
9	2.010290	1.852262	-1.705674
30
87: b-CHFCN- (Minima)
6	-4.365957	-0.649691	-0.132714
6	-3.604044	-1.096918	-1.211027
6	-2.219606	-1.170164	-1.101169
6	-1.614264	-0.790096	0.093370
6	-2.365476	-0.357541	1.184473
6	-3.749352	-0.284074	1.062786
1	-5.446775	-0.592680	-0.221981
1	-4.089289	-1.390269	-2.136866
1	-1.603569	-1.520476	-1.922433
1	-1.868265	-0.084071	2.107589
1	-4.347836	0.052736	1.903676
16	0.158392	-0.930211	0.236007
8	0.420489	-1.365783	1.627906
8	0.585653	-1.877322	-0.815949
6	0.740191	0.668189	-0.073172
6	2.148793	0.904189	-0.154324
8	2.680185	2.012038	-0.254516
8	2.892338	-0.229573	-0.124726
6	4.305213	-0.051896	-0.227217
6	4.935476	-1.422594	-0.161917
1	4.541741	0.456383	-1.168210
1	4.652829	0.591565	0.588040
1	6.023136	-1.337751	-0.237897
1	4.580589	-2.053430	-0.981773
1	4.693686	-1.917159	0.783168
6	-0.090871	1.856921	0.125864
9	-0.595187	2.036881	1.439729
1	0.581299	2.701085	-0.076939
6	-1.247535	2.017467	-0.770531
7	-2.108553	2.226841	-1.519758
26
88: b-F- (Minima)
6	0.901960	1.553689	-0.283875
9	0.507958	2.447868	-1.260751
16	-0.337854	1.276072	0.864997
8	0.240184	0.787775	2.129577
8	-1.179916	2.487960	0.903167
6	-1.400772	-0.038494	0.284845
6	-2.423455	0.260974	-0.615527
6	-1.141679	-1.355424	0.662981
6	-3.196024	-0.771492	-1.137841
1	-2.613502	1.294412	-0.886966
6	-1.919116	-2.381482	0.133403
1	-0.343212	-1.557642	1.367251
6	-2.943500	-2.092162	-0.766814
1	-3.999812	-0.545289	-1.832259
1	-1.727131	-3.409209	0.427901
1	-3.548897	-2.895360	-1.176325
6	1.797323	0.553076	-0.749134
8	2.435542	0.606545	-1.800995
8	1.933994	-0.489288	0.121745
6	2.834337	-1.515150	-0.287337
6	2.691179	-2.658681	0.689230
1	3.858960	-1.124257	-0.296553
1	2.597885	-1.828250	-1.309583
1	3.381747	-3.465123	0.426355
1	2.915224	-2.332507	1.708966
1	1.672844	-3.057796	0.670476
26
89: b-H- (Minima)
6	0.938326	-1.648216	0.617457
16	-0.295014	-1.548525	-0.531974
8	0.188660	-1.283909	-1.905423
8	-1.156569	-2.741437	-0.350035
6	-1.338312	-0.142054	-0.146076
6	-2.363178	-0.293215	0.787174
6	-1.096978	1.092138	-0.745375
6	-3.150498	0.803504	1.123910
1	-2.542438	-1.268046	1.229859
6	-1.885917	2.186579	-0.399904
1	-0.300458	1.178574	-1.474817
6	-2.910274	2.044799	0.534495
1	-3.955238	0.689471	1.844396
1	-1.703160	3.150892	-0.865576
1	-3.525567	2.899510	0.799920
6	1.934505	-0.672436	0.836794
8	2.803940	-0.706632	1.712800
8	1.864923	0.386325	-0.032749
6	2.815456	1.422529	0.178243
6	2.479278	2.547097	-0.773892
1	3.828230	1.040646	0.001525
1	2.775862	1.756660	1.220957
1	3.195479	3.365869	-0.658845
1	2.514608	2.202768	-1.811793
1	1.475965	2.935074	-0.575020
1	0.814854	-2.454152	1.327291
29
90: b-Me- (Minima)
6	3.206354	1.691428	-0.836709
6	2.238532	2.141607	0.059790
6	1.321317	1.248400	0.607676
6	1.379681	-0.097624	0.252095
6	2.349183	-0.557340	-0.640111
6	3.262534	0.341200	-1.182714
1	3.921005	2.390518	-1.261129
1	2.199871	3.191327	0.337036
1	0.563837	1.576381	1.309654
1	2.388616	-1.613077	-0.889073
1	4.023076	-0.012877	-1.872657
16	0.158619	-1.252908	0.875180
8	0.868987	-2.550829	0.969214
8	-0.308969	-0.665904	2.150105
6	-1.063238	-1.425910	-0.295390
6	-1.909776	-0.350775	-0.657804
8	-2.766681	-0.372726	-1.551125
8	-1.712667	0.793850	0.072974
6	-2.533483	1.899193	-0.278579
6	-2.098688	3.074397	0.566807
1	-2.429066	2.117286	-1.347391
1	-3.587636	1.651997	-0.103837
1	-2.718685	3.948187	0.346024
1	-1.055119	3.332612	0.364083
1	-2.195005	2.844423	1.632127
6	-1.020570	-2.650654	-1.165580
1	-1.909570	-2.626490	-1.801284
1	-1.031553	-3.582723	-0.592861
1	-0.144119	-2.689697	-1.829789
31
91: b-NHMe- (Minima)
6	-3.457876	-1.251955	-0.992949
6	-2.536847	-1.965487	-0.227679
6	-1.517027	-1.297574	0.445298
6	-1.420883	0.089302	0.342024
6	-2.344077	0.810603	-0.414362
6	-3.363677	0.137191	-1.079547
1	-4.253038	-1.775913	-1.515164
1	-2.615748	-3.046202	-0.148984
1	-0.798205	-1.833414	1.053158
1	-2.265176	1.892232	-0.460222
1	-4.089608	0.697287	-1.661950
16	-0.063573	0.955547	1.135551
8	-0.571850	2.330133	1.373260
8	0.241816	0.142541	2.334009
6	1.294595	1.129552	0.089991
6	2.003840	0.009237	-0.411819
8	2.928757	0.037716	-1.230055
8	1.554073	-1.191083	0.081959
6	2.222852	-2.344664	-0.410075
6	1.505305	-3.558650	0.133914
1	2.219877	-2.337632	-1.505594
1	3.272876	-2.330154	-0.093070
1	2.007196	-4.472196	-0.198079
1	0.469967	-3.588171	-0.217958
1	1.496913	-3.549842	1.228049
7	1.505535	2.392645	-0.512752
1	1.348680	3.130553	0.161891
6	0.745003	2.652611	-1.725747
1	1.010355	1.899078	-2.473614
1	-0.347161	2.625045	-1.587641
1	1.011865	3.636625	-2.128040
30
92: b-OMe- (Minima)
6	-1.395350	-0.635731	-0.184593
16	-0.172309	-1.017359	0.953929
8	-0.288688	-0.219713	2.192144
8	-0.144150	-2.489852	1.095429
6	1.418522	-0.573182	0.262207
6	2.069524	-1.477274	-0.577432
6	1.956738	0.689725	0.505977
6	3.270554	-1.111034	-1.176953
1	1.637992	-2.459593	-0.741220
6	3.157578	1.048578	-0.100402
1	1.432766	1.370585	1.166409
6	3.813955	0.152108	-0.942343
1	3.786292	-1.813737	-1.824985
1	3.584255	2.029506	0.088893
1	4.751583	0.434983	-1.411719
6	-1.715299	0.678763	-0.600291
8	-2.509613	0.974498	-1.498170
8	-1.048929	1.650696	0.099713
6	-1.349463	2.990718	-0.268982
6	-0.387741	3.890591	0.472168
1	-2.390226	3.223181	-0.010790
1	-1.253259	3.108874	-1.353522
1	-0.592152	4.938684	0.234994
1	-0.483661	3.757677	1.553826
1	0.645331	3.668105	0.189029
8	-1.779925	-1.677166	-1.012234
6	-2.924981	-2.360500	-0.537602
1	-3.773850	-1.674361	-0.424387
1	-3.178094	-3.124806	-1.279524
1	-2.723809	-2.845642	0.424561
33
93: P-SN2-b-CF3 (Minima)
6	3.709001	-0.776534	-0.551814
6	3.272806	-0.695843	0.770208
6	1.938227	-0.936122	1.078368
6	1.059764	-1.244666	0.040329
6	1.479383	-1.340339	-1.283758
6	2.818702	-1.104106	-1.573753
1	4.752273	-0.589686	-0.786387
1	3.972255	-0.452375	1.563149
1	1.580141	-0.889788	2.101262
1	0.771940	-1.597151	-2.063456
1	3.167502	-1.177028	-2.598596
16	-0.642811	-1.532317	0.437063
8	-1.250889	-2.349863	-0.613827
8	-0.711617	-1.962001	1.834367
6	-1.487628	0.135232	0.398763
6	-0.522763	1.140161	1.036909
8	-0.478302	1.328753	2.230033
8	0.262160	1.709822	0.140304
6	1.291220	2.588332	0.648386
6	2.200490	2.917820	-0.506341
1	0.806595	3.473957	1.068732
1	1.816044	2.067335	1.453639
1	2.993613	3.587789	-0.164356
1	1.650588	3.415513	-1.309260
1	2.661653	2.009625	-0.903286
6	-2.745300	0.001083	1.248999
1	-3.314559	0.931606	1.186487
1	-3.370510	-0.818192	0.892007
1	-2.462356	-0.171907	2.285256
6	-1.868140	0.519698	-1.036861
9	-0.866861	0.383407	-1.912211
9	-2.264526	1.801398	-1.060359
9	-2.889234	-0.219762	-1.478745
34
94: P-SN2-b-CH2CN (Minima)
6	-3.319768	-1.300691	-0.191209
6	-2.618223	-1.073230	-1.375267
6	-1.228142	-1.079631	-1.372870
6	-0.563276	-1.298861	-0.165479
6	-1.247493	-1.543898	1.021424
6	-2.638617	-1.544244	0.999980
1	-4.405273	-1.296598	-0.199917
1	-3.153200	-0.899136	-2.303101
1	-0.665932	-0.918376	-2.286030
1	-0.699354	-1.727497	1.937727
1	-3.189638	-1.735037	1.915026
16	1.210643	-1.288436	-0.161995
8	1.687721	-1.923116	1.072800
8	1.658290	-1.792159	-1.463411
6	1.747838	0.499154	-0.065602
6	0.737629	1.319877	-0.862497
8	0.782452	1.436757	-2.066399
8	-0.194355	1.835149	-0.078116
6	-1.294945	2.514469	-0.721837
6	-2.413986	2.599450	0.283654
1	-0.942810	3.499104	-1.042451
1	-1.577346	1.942301	-1.609097
1	-3.264094	3.122522	-0.162106
1	-2.100281	3.146966	1.176117
1	-2.739222	1.598754	0.580314
6	3.114243	0.559313	-0.740973
1	3.507971	1.575147	-0.650643
1	3.814856	-0.127556	-0.260462
1	3.023444	0.307224	-1.795899
6	1.897350	0.924942	1.402663
1	2.221720	1.971165	1.414493
6	0.743127	0.807999	2.283998
7	-0.124258	0.723482	3.048000
1	2.701387	0.330673	1.847054
33
95: P-SN2-b-CH2F (Minima)
6	-3.296773	-1.331711	-0.111082
6	-2.653414	-0.989580	-1.299604
6	-1.263684	-0.964390	-1.355976
6	-0.542144	-1.274071	-0.203897
6	-1.168060	-1.624634	0.989034
6	-2.557772	-1.655201	1.026539
1	-4.381505	-1.352136	-0.072420
1	-3.232203	-0.748480	-2.185267
1	-0.742621	-0.711706	-2.272994
1	-0.575265	-1.860031	1.864627
1	-3.064799	-1.930516	1.945653
16	1.229844	-1.203656	-0.277864
8	1.793196	-2.060716	0.772057
8	1.620812	-1.422787	-1.674627
6	1.705072	0.542621	0.148325
6	0.706597	1.455087	-0.559055
8	0.801588	1.760504	-1.727377
8	-0.277333	1.828419	0.244189
6	-1.348627	2.582998	-0.359798
6	-2.498664	2.579101	0.614085
1	-0.982142	3.591876	-0.571394
1	-1.610395	2.107584	-1.308910
1	-3.332164	3.150309	0.196796
1	-2.210425	3.034499	1.565161
1	-2.838632	1.556839	0.800940
6	3.103019	0.751254	-0.424328
1	3.468345	1.737796	-0.125574
1	3.794875	-0.003985	-0.043974
1	3.072052	0.702921	-1.511666
6	1.756078	0.693646	1.663329
1	1.948780	1.743277	1.907307
1	2.568657	0.072485	2.049504
9	0.587119	0.303743	2.280962
34
96: P-SN2-b-CHFCN (Minima)
6	-3.574667	-1.044281	0.351713
6	-3.022271	-1.134426	-0.925848
6	-1.646585	-1.259278	-1.082780
6	-0.843361	-1.273344	0.058410
6	-1.379394	-1.203223	1.341404
6	-2.758850	-1.088710	1.480853
1	-4.649729	-0.948466	0.467299
1	-3.663089	-1.116730	-1.801212
1	-1.201100	-1.344444	-2.067589
1	-0.728358	-1.237786	2.206623
1	-3.195290	-1.034751	2.472757
16	0.913717	-1.419416	-0.140729
8	1.501441	-1.813626	1.142858
8	1.161671	-2.218913	-1.342020
6	1.559388	0.299023	-0.521070
6	0.447517	1.057364	-1.242168
8	0.244851	0.970097	-2.430099
8	-0.264711	1.772282	-0.386704
6	-1.441476	2.440650	-0.900234
6	-2.298016	2.803693	0.284450
1	-1.110443	3.316253	-1.465240
1	-1.947241	1.754869	-1.584195
1	-3.193371	3.325602	-0.063161
1	-1.760255	3.461156	0.972356
1	-2.608269	1.904764	0.823451
6	2.756512	0.120090	-1.447547
1	3.212213	1.096254	-1.635165
1	3.504576	-0.532403	-0.997460
1	2.420849	-0.300566	-2.393448
6	2.012338	1.028296	0.759035
9	3.197577	0.492515	1.199078
1	2.188341	2.077090	0.489545
6	1.079507	1.026590	1.895721
7	0.406232	1.077684	2.835927
30
97: P-SN2-b-F (Minima)
6	3.079320	-1.554255	0.036956
6	2.466464	-1.224726	1.245283
6	1.082394	-1.103223	1.313012
6	0.338431	-1.320606	0.154719
6	0.932864	-1.652136	-1.061202
6	2.317261	-1.770517	-1.111106
1	4.159947	-1.646261	-0.010109
1	3.065211	-1.064327	2.135851
1	0.581197	-0.848184	2.240655
1	0.322274	-1.815934	-1.942198
1	2.801998	-2.031255	-2.046191
16	-1.411298	-1.070601	0.212250
8	-2.063445	-1.942872	-0.767563
8	-1.852786	-1.064348	1.608862
6	-1.606866	0.661694	-0.442607
6	-0.620444	1.557211	0.301474
8	-0.836921	1.960812	1.421407
8	0.472185	1.767924	-0.407320
6	1.531527	2.488798	0.261922
6	2.753579	2.397248	-0.614134
1	1.201069	3.520028	0.415140
1	1.689478	2.029333	1.241665
1	3.580402	2.933874	-0.141474
1	2.568734	2.843556	-1.594661
1	3.050949	1.354157	-0.750694
6	-3.042186	1.087410	-0.279290
1	-3.175783	2.058761	-0.761186
1	-3.702278	0.359043	-0.754565
1	-3.286262	1.176214	0.779120
9	-1.269165	0.565233	-1.764510
30
98: P-SN2-b-H (Minima)
6	3.031610	-1.511306	0.170548
6	2.355546	-1.070415	1.307591
6	0.970475	-0.942068	1.287857
6	0.287692	-1.261031	0.116029
6	0.945988	-1.708009	-1.026926
6	2.330733	-1.832843	-0.991526
1	4.112576	-1.609150	0.191348
1	2.905968	-0.829044	2.211096
1	0.421851	-0.604228	2.160747
1	0.382253	-1.958819	-1.919512
1	2.862818	-2.182707	-1.870153
16	-1.468127	-1.023623	0.061574
8	-2.048819	-1.970048	-0.898200
8	-1.974174	-0.988998	1.437868
6	-1.672420	0.641084	-0.662357
6	-0.763547	1.610475	0.066558
8	-1.047959	2.158215	1.107839
8	0.389975	1.747190	-0.577356
6	1.398332	2.538452	0.083721
6	2.673469	2.386138	-0.704991
1	1.053593	3.575890	0.124686
1	1.502810	2.173068	1.109530
1	3.466412	2.973537	-0.234573
1	2.545079	2.740479	-1.731193
1	2.986817	1.338990	-0.730045
6	-3.137911	1.027499	-0.566295
1	-3.294384	1.974045	-1.088612
1	-3.767186	0.267434	-1.033928
1	-3.427001	1.149776	0.478634
1	-1.333565	0.529968	-1.695672
33
99: P-SN2-b-Me (Minima)
6	-3.244999	-1.355803	-0.060511
6	-2.626333	-0.845994	-1.201907
6	-1.238648	-0.796842	-1.278140
6	-0.492181	-1.261653	-0.196684
6	-1.093740	-1.787338	0.944131
6	-2.483173	-1.829787	1.006381
1	-4.328629	-1.390706	-0.005791
1	-3.224334	-0.489613	-2.034371
1	-0.736210	-0.409810	-2.158536
1	-0.482648	-2.164633	1.757196
1	-2.970358	-2.236661	1.886502
16	1.276840	-1.144466	-0.272802
8	1.851631	-2.163605	0.615602
8	1.668078	-1.119140	-1.687149
6	1.694675	0.504243	0.464917
6	0.808975	1.531003	-0.238682
8	1.081255	2.041869	-1.302512
8	-0.303885	1.768317	0.445418
6	-1.271064	2.631429	-0.183831
6	-2.516526	2.594291	0.663895
1	-0.844038	3.635919	-0.257094
1	-1.452000	2.263842	-1.198123
1	-3.280565	3.238438	0.220745
1	-2.311719	2.949321	1.677377
1	-2.911742	1.576319	0.719978
6	3.159195	0.747737	0.117358
1	3.474029	1.690820	0.571855
1	3.781891	-0.053631	0.522239
1	3.298570	0.812338	-0.961478
6	1.460949	0.433368	1.967541
1	1.704010	1.403324	2.409238
1	2.112105	-0.324813	2.405930
1	0.422809	0.203531	2.211478
35
100: P-SN2-b-NHMe (Minima)
6	-3.334089	-1.302852	-0.049923
6	-2.698449	-0.927523	-1.232959
6	-1.309515	-0.929599	-1.309298
6	-0.575422	-1.297317	-0.181461
6	-1.196382	-1.689558	1.000522
6	-2.586415	-1.692556	1.060298
1	-4.418343	-1.300098	0.003917
1	-3.284105	-0.638875	-2.099861
1	-0.798259	-0.651035	-2.224140
1	-0.597983	-1.995909	1.851490
1	-3.085198	-2.001031	1.973444
16	1.203086	-1.242065	-0.271060
8	1.754594	-2.039774	0.837534
8	1.572889	-1.579504	-1.656236
6	1.736273	0.582821	0.103155
6	0.684332	1.438571	-0.605142
8	0.693164	1.616300	-1.804305
8	-0.242509	1.906632	0.215813
6	-1.352986	2.603407	-0.388486
6	-2.475760	2.610426	0.617129
1	-1.019744	3.612116	-0.649712
1	-1.627421	2.082405	-1.308998
1	-3.333382	3.146822	0.202312
1	-2.173534	3.107684	1.542636
1	-2.787792	1.588415	0.849767
6	3.071170	0.715971	-0.618093
1	3.460369	1.720793	-0.436637
1	3.786410	-0.013591	-0.228312
1	2.947098	0.564154	-1.687999
7	1.909210	0.833650	1.480834
1	2.823240	0.509109	1.769592
6	0.917147	0.511747	2.496176
1	-0.071036	0.838752	2.179042
1	0.884270	-0.558337	2.732460
1	1.177032	1.055665	3.408158
34
101: P-SN2-b-OMe (Minima)
6	-3.268054	-1.458106	0.327298
6	-2.853193	-1.088383	-0.951559
6	-1.495932	-1.005634	-1.245597
6	-0.575859	-1.302134	-0.241959
6	-0.972562	-1.678021	1.039431
6	-2.332793	-1.755125	1.318427
1	-4.328373	-1.519050	0.552400
1	-3.585824	-0.866049	-1.720617
1	-1.147220	-0.719943	-2.232439
1	-0.229566	-1.907058	1.794941
1	-2.663705	-2.047584	2.309738
16	1.151134	-1.110800	-0.591436
8	1.910505	-2.077201	0.216652
8	1.335000	-1.086001	-2.048382
6	1.554578	0.594664	0.112895
6	0.508692	1.537694	-0.494127
8	0.601302	1.969749	-1.621887
8	-0.498766	1.765133	0.329566
6	-1.594907	2.530106	-0.213363
6	-2.708396	2.492438	0.801101
1	-1.243374	3.546836	-0.411703
1	-1.889337	2.079234	-1.165541
1	-3.562557	3.062781	0.426588
1	-2.390085	2.931694	1.750181
1	-3.030687	1.462982	0.979050
6	2.945081	0.947298	-0.377625
1	3.241621	1.909467	0.048222
1	3.672644	0.187624	-0.086386
1	2.928224	1.034517	-1.463361
8	1.360502	0.527118	1.478484
6	2.457677	0.135828	2.299609
1	2.055360	0.097903	3.312398
1	2.836982	-0.850002	2.022477
1	3.263426	0.875308	2.264381
34
102: R-SN2-b-CF3 (Minima)
6	-4.760702	0.243004	-0.137117
6	-4.074628	1.101500	-0.993386
6	-2.728914	0.876844	-1.276530
6	-2.087535	-0.208628	-0.692955
6	-2.761886	-1.076006	0.163560
6	-4.104853	-0.844912	0.440627
1	-5.808317	0.422999	0.085152
1	-4.585355	1.950082	-1.438697
1	-2.167311	1.536598	-1.929025
1	-2.229148	-1.906653	0.617457
1	-4.640365	-1.510693	1.110718
16	-0.374205	-0.550919	-1.077565
8	-0.352249	-1.871358	-1.739707
8	0.101594	0.588276	-1.888283
6	0.449178	-0.696751	0.423736
6	0.531804	0.423463	1.307389
8	1.165509	0.523977	2.354923
8	-0.220418	1.463485	0.849665
6	-0.193459	2.653463	1.631966
6	-1.091010	3.656528	0.946154
1	-0.537638	2.432887	2.648255
1	0.836441	3.019716	1.709693
1	-1.111927	4.591526	1.513093
1	-2.112453	3.273222	0.869139
1	-0.730052	3.872396	-0.063476
6	3.266809	0.586061	-0.524114
1	2.423004	0.931186	-1.119445
1	3.124632	0.838615	0.525189
1	3.388091	-0.488991	-0.638090
17	4.761763	1.396816	-1.105784
6	1.012808	-2.016288	0.747173
9	0.085303	-3.017783	0.809329
9	1.637423	-2.034585	1.935710
9	1.931334	-2.471940	-0.154196
35
103: R-SN2-b-CH2CN (Minima)
6	-4.236159	-1.552142	-0.281393
6	-3.884852	-0.412108	-1.001785
6	-2.543002	-0.094251	-1.196342
6	-1.561637	-0.925805	-0.664155
6	-1.901710	-2.070171	0.056412
6	-3.244772	-2.380724	0.244502
1	-5.283351	-1.797963	-0.131622
1	-4.656379	0.230571	-1.415865
1	-2.244749	0.785161	-1.754803
1	-1.121043	-2.705022	0.462332
1	-3.518732	-3.272344	0.800686
16	0.168014	-0.503646	-0.860162
8	0.885988	-1.795134	-0.990419
8	0.213678	0.404192	-2.024735
6	0.721820	0.219231	0.580517
6	0.180319	1.422633	1.099277
8	0.488783	1.936242	2.179285
8	-0.752667	2.000669	0.288897
6	-1.358815	3.188468	0.789828
6	-2.439562	3.590954	-0.186135
1	-1.769222	2.999971	1.787729
1	-0.601178	3.973876	0.894439
1	-2.925410	4.511311	0.150298
1	-3.199250	2.808230	-0.266864
1	-2.020152	3.767293	-1.181008
6	3.614887	0.197002	-1.599718
1	4.016778	0.519453	-2.558886
1	2.938827	0.942681	-1.185503
1	3.092812	-0.753960	-1.689809
17	4.984358	-0.016886	-0.460830
6	1.648516	-0.572890	1.456894
1	2.099159	0.127243	2.168411
6	0.971120	-1.616792	2.234569
7	0.403955	-2.438432	2.828529
1	2.458705	-1.050259	0.898419
34
104: R-SN2-b-CH2F (Minima)
6	-4.301750	-1.374255	-0.402809
6	-3.612215	-1.212532	-1.602710
6	-2.229975	-1.036470	-1.595132
6	-1.554050	-1.020327	-0.379772
6	-2.232181	-1.178030	0.827103
6	-3.611767	-1.357049	0.809763
1	-5.379610	-1.507147	-0.410917
1	-4.150480	-1.218789	-2.545983
1	-1.673126	-0.894913	-2.515614
1	-1.676487	-1.132838	1.760659
1	-4.152221	-1.475775	1.744334
16	0.231150	-0.840869	-0.350642
8	0.776480	-2.176719	-0.004779
8	0.596258	-0.325641	-1.688698
6	0.627811	0.225323	0.924524
6	0.119042	1.557683	0.944054
8	0.262332	2.368116	1.860252
8	-0.582270	1.884062	-0.177483
6	-1.196888	3.168063	-0.189457
6	-2.084854	3.222760	-1.410855
1	-1.769288	3.309913	0.733307
1	-0.426856	3.948005	-0.217680
1	-2.588775	4.191701	-1.468912
1	-2.845357	2.437268	-1.369506
1	-1.498977	3.083503	-2.324037
6	3.688952	-0.124678	-0.346630
1	3.034575	0.282360	-1.114433
1	3.764432	0.557137	0.498207
1	3.313159	-1.094852	-0.026885
17	5.330720	-0.349466	-1.040550
6	1.153943	-0.346886	2.165460
1	1.682015	0.429216	2.725734
1	1.809086	-1.200238	1.985166
9	0.135384	-0.828877	3.052292
35
105: R-SN2-b-CHFCN (Minima)
6	-4.856777	-0.230912	-0.763637
6	-4.445392	1.052100	-0.405487
6	-3.090550	1.363910	-0.372334
6	-2.162256	0.379167	-0.698500
6	-2.560260	-0.901946	-1.075349
6	-3.917834	-1.204230	-1.101174
1	-5.915536	-0.471378	-0.787249
1	-5.180919	1.809929	-0.153884
1	-2.744155	2.356133	-0.103438
1	-1.814453	-1.642328	-1.339495
1	-4.243731	-2.198567	-1.390637
16	-0.429470	0.798228	-0.686164
8	0.180899	0.023887	-1.795765
8	-0.350369	2.267504	-0.821318
6	0.129608	0.270397	0.862616
6	1.492512	0.511137	1.226989
8	2.059811	0.026238	2.209734
8	2.146190	1.337360	0.377586
6	3.526125	1.570499	0.667135
6	4.086971	2.390815	-0.469375
1	3.614003	2.092820	1.626076
1	4.042515	0.610307	0.762614
1	5.145249	2.601367	-0.291382
1	3.556974	3.342827	-0.564003
1	3.997142	1.849328	-1.415537
6	2.248705	-2.247998	-0.413120
1	2.304973	-1.998987	0.644709
1	2.033524	-3.305991	-0.554270
1	1.510898	-1.621123	-0.912327
17	3.853585	-1.902685	-1.144310
6	-0.520519	-0.825036	1.583636
9	-0.577404	-2.062370	0.883532
1	0.111471	-0.993151	2.465020
6	-1.884334	-0.584133	2.079548
7	-2.918427	-0.399772	2.572333
31
106: R-SN2-b-F (Minima)
6	-3.970406	-2.121478	0.551049
6	-3.856022	-1.075494	-0.363311
6	-2.600053	-0.649508	-0.786589
6	-1.462341	-1.283003	-0.288465
6	-1.566126	-2.330052	0.627692
6	-2.825935	-2.748728	1.043476
1	-4.952090	-2.451486	0.877665
1	-4.747607	-0.591799	-0.751606
1	-2.488938	0.159234	-1.499750
1	-0.666471	-2.813277	0.994965
1	-2.915600	-3.568613	1.749972
16	0.157623	-0.669572	-0.727502
8	1.055238	-1.841602	-0.687129
8	-0.014338	0.032596	-2.011095
6	0.689441	0.423612	0.477841
6	-0.004170	1.602703	0.863752
8	0.152895	2.196870	1.930231
8	-0.855227	2.061003	-0.097573
6	-1.565433	3.253158	0.227365
6	-2.596617	3.471418	-0.854790
1	-2.031713	3.147975	1.212346
1	-0.864780	4.094582	0.287531
1	-3.159445	4.388383	-0.658228
1	-3.301334	2.635423	-0.890487
1	-2.120694	3.563186	-1.835363
6	3.864516	0.035187	-0.254096
1	3.820168	1.015691	-0.724499
1	3.403884	0.056328	0.730293
1	3.365056	-0.712556	-0.867066
17	5.593334	-0.424032	-0.079025
9	1.300137	-0.228801	1.535406
31
107: R-SN2-b-H (Minima)
6	-4.340293	-1.333961	-0.115376
6	-3.709593	-0.433948	-0.972544
6	-2.320875	-0.329881	-0.980216
6	-1.570731	-1.130249	-0.121344
6	-2.193106	-2.035554	0.737134
6	-3.580850	-2.136941	0.735645
1	-5.423392	-1.414100	-0.113345
1	-4.299829	0.186406	-1.641005
1	-1.810596	0.359824	-1.641987
1	-1.586689	-2.658431	1.387160
1	-4.070896	-2.845664	1.396878
16	0.213665	-0.959952	-0.065363
8	0.727076	-2.287228	0.353852
8	0.585038	-0.503536	-1.424578
6	0.620818	0.133010	1.155861
6	0.290940	1.505697	1.178119
8	0.558056	2.299740	2.084782
8	-0.395146	1.922544	0.066761
6	-0.771594	3.293820	0.049508
6	-1.639602	3.509825	-1.168667
1	-1.306548	3.544141	0.972122
1	0.124865	3.924937	0.016470
1	-1.946427	4.557810	-1.232691
1	-2.538963	2.889043	-1.117458
1	-1.097527	3.253913	-2.083897
6	3.683888	-0.324718	0.062381
1	3.057710	0.003331	-0.764383
1	3.750138	0.447618	0.825789
1	3.282303	-1.245268	0.480870
17	5.341002	-0.651080	-0.558103
1	1.035982	-0.330717	2.039491
34
108: R-SN2-b-Me (Minima)
6	-4.133599	-1.707248	-0.331095
6	-3.581787	-0.746354	-1.176917
6	-2.217088	-0.473433	-1.130890
6	-1.410168	-1.168969	-0.232766
6	-1.953186	-2.135963	0.613820
6	-3.317687	-2.403490	0.560739
1	-5.198143	-1.918760	-0.370620
1	-4.215072	-0.210178	-1.878115
1	-1.765840	0.266419	-1.781295
1	-1.302556	-2.679004	1.291910
1	-3.744873	-3.160160	1.212445
16	0.332818	-0.773181	-0.096235
8	0.984362	-2.049189	0.294918
8	0.705635	-0.223417	-1.417567
6	0.543659	0.316491	1.193346
6	0.020593	1.632019	1.153265
8	0.075774	2.461813	2.069944
8	-0.601295	1.955105	-0.025840
6	-1.157923	3.261022	-0.092705
6	-1.905839	3.369362	-1.401658
1	-1.823107	3.427074	0.761857
1	-0.359791	4.010683	-0.027931
1	-2.337435	4.368883	-1.507966
1	-2.717416	2.637105	-1.445626
1	-1.236676	3.191867	-2.248797
6	3.958987	-0.486731	0.327486
1	3.457108	0.463422	0.504052
1	4.754010	-0.650366	1.053368
1	3.223825	-1.290725	0.347361
17	4.697887	-0.437345	-1.306306
6	1.034199	-0.240972	2.499752
1	1.075026	0.591107	3.207634
1	2.034147	-0.683704	2.436529
1	0.370856	-1.006792	2.926241
36
109: R-SN2-b-NHMe (Minima)
6	-4.503800	-1.210807	-0.171555
6	-3.975231	-0.100439	-0.828127
6	-2.599180	0.023300	-1.000690
6	-1.754932	-0.970371	-0.506428
6	-2.276629	-2.088542	0.143738
6	-3.653149	-2.206907	0.308052
1	-5.577758	-1.304257	-0.039870
1	-4.637108	0.670417	-1.212726
1	-2.170591	0.874247	-1.516254
1	-1.601654	-2.860652	0.499438
1	-4.063547	-3.080455	0.806367
16	0.024218	-0.774750	-0.634515
8	0.568284	-2.156632	-0.580495
8	0.229517	-0.027461	-1.894289
6	0.686542	0.039051	0.729028
6	0.403551	1.400457	1.008189
8	0.803644	2.038185	1.986768
8	-0.414986	1.993161	0.080731
6	-0.707695	3.365835	0.305787
6	-1.713553	3.793226	-0.738219
1	-1.099992	3.500969	1.319534
1	0.212434	3.959190	0.236385
1	-1.954704	4.853412	-0.618391
1	-2.638909	3.217255	-0.644002
1	-1.316217	3.642963	-1.746530
6	3.585922	-0.187367	-0.527565
1	3.264711	0.629270	-1.170058
1	3.442605	0.067699	0.520493
1	3.037109	-1.095427	-0.772009
17	5.337185	-0.482189	-0.816945
7	1.285455	-0.747231	1.743821
1	1.803062	-1.510963	1.326762
6	0.382381	-1.254932	2.767107
1	-0.083596	-0.406506	3.277214
1	-0.420561	-1.900604	2.378918
1	0.949849	-1.825757	3.510661
35
110: R-SN2-b-OMe (Minima)
6	-4.260253	1.771384	0.170827
6	-3.056854	2.329562	-0.257360
6	-1.989318	1.508054	-0.609692
6	-2.137553	0.124356	-0.529183
6	-3.338670	-0.443393	-0.103836
6	-4.400702	0.385383	0.243695
1	-5.091022	2.415599	0.443329
1	-2.949716	3.408630	-0.321358
1	-1.046263	1.920728	-0.948308
1	-3.434567	-1.523679	-0.061340
1	-5.341098	-0.050408	0.568276
16	-0.747163	-0.945780	-0.884551
8	-1.330570	-2.212624	-1.377462
8	0.093862	-0.174032	-1.826695
6	0.074626	-1.298150	0.576675
6	0.785909	-0.343802	1.338158
8	1.370646	-0.561033	2.405115
8	0.795153	0.902664	0.771380
6	1.556456	1.888825	1.457432
6	1.443291	3.172305	0.668683
1	1.175490	2.009750	2.477893
1	2.600413	1.564415	1.536366
1	2.016194	3.966532	1.156088
1	0.400083	3.494324	0.597242
1	1.834852	3.036427	-0.343621
6	3.304905	-0.557216	-0.725903
1	3.284950	-0.691389	0.354592
1	3.781951	-1.408177	-1.210166
1	2.295864	-0.397209	-1.104870
17	4.285484	0.904445	-1.087143
8	-0.250319	-2.501595	1.173772
6	0.621258	-3.553989	0.800557
1	0.313176	-4.443919	1.358646
1	0.551815	-3.760284	-0.273628
1	1.660501	-3.311401	1.055900
34
111: TS-SN2-b-CF3 (TS, IF = 556.20i cm**-1)
6	-4.550390	-0.149985	-0.077344
6	-3.751960	-1.116068	0.534143
6	-2.407583	-1.228893	0.194362
6	-1.877568	-0.357178	-0.754290
6	-2.661072	0.610772	-1.372557
6	-4.007273	0.709393	-1.030207
1	-5.598644	-0.065516	0.192626
1	-4.176187	-1.783207	1.278033
1	-1.774863	-1.970251	0.671462
1	-2.209809	1.278580	-2.098282
1	-4.629409	1.462744	-1.503570
16	-0.162685	-0.519851	-1.235259
8	0.151302	0.645719	-2.075606
8	-0.007711	-1.849158	-1.849729
6	0.770873	-0.489353	0.257917
6	0.283977	0.421136	1.288172
8	0.358274	0.259049	2.495030
8	-0.246088	1.532174	0.739296
6	-0.878336	2.441850	1.648573
6	-1.507800	3.536162	0.822284
1	-0.127029	2.832837	2.341705
1	-1.622769	1.895578	2.236759
1	-1.990902	4.264587	1.479241
1	-0.753178	4.056974	0.226319
1	-2.262164	3.124032	0.146812
17	4.506676	1.679748	-0.856454
6	2.653816	0.589247	-0.318369
1	2.877524	-0.236530	-0.974357
1	2.929681	0.518350	0.721597
1	2.007196	1.379960	-0.660832
6	1.313658	-1.795028	0.727738
9	0.378267	-2.695921	1.137172
9	2.140082	-1.625232	1.776497
9	2.036290	-2.426717	-0.216791
35
112: TS-SN2-b-CH2CN (TS, IF = 555.54i cm**-1)
6	-4.460277	0.108202	-0.413385
6	-3.955046	-1.168763	-0.172728
6	-2.607596	-1.438671	-0.390340
6	-1.777917	-0.416696	-0.848365
6	-2.272474	0.861131	-1.101333
6	-3.621888	1.119252	-0.880721
1	-5.512578	0.314177	-0.242077
1	-4.611843	-1.957669	0.180609
1	-2.202152	-2.429838	-0.218281
1	-1.602188	1.627993	-1.470836
1	-4.019625	2.110253	-1.077599
16	-0.038456	-0.744537	-1.074010
8	0.447204	0.246126	-2.048576
8	0.079079	-2.174594	-1.426157
6	0.772693	-0.545836	0.453179
6	0.683009	0.702474	1.177704
8	0.976163	0.809804	2.364305
8	0.307259	1.758251	0.430525
6	0.243308	3.013679	1.117551
6	-0.308681	4.031396	0.149608
1	1.247228	3.283560	1.461549
1	-0.391544	2.907454	2.002544
1	-0.343408	5.014920	0.626192
1	0.320193	4.102876	-0.742208
1	-1.323059	3.764702	-0.159961
17	5.042426	-0.251457	-0.798080
6	2.936854	-0.385266	-0.229223
1	2.833550	-1.410621	-0.549605
1	3.125518	-0.172887	0.811880
1	2.613897	0.402566	-0.890335
6	0.837192	-1.777441	1.325274
1	1.698165	-1.700700	1.997977
6	-0.349533	-1.976628	2.161350
7	-1.301244	-2.125401	2.808796
1	0.975097	-2.669322	0.707882
34
113: TS-SN2-b-CH2F (TS, IF = 550.22i cm**-1)
6	-4.443884	-0.133673	-0.234325
6	-3.736010	-0.889760	0.699790
6	-2.378600	-1.135227	0.518063
6	-1.744873	-0.611801	-0.606346
6	-2.436351	0.146877	-1.544491
6	-3.795488	0.383728	-1.353980
1	-5.502459	0.057265	-0.085441
1	-4.241847	-1.285663	1.575224
1	-1.806024	-1.697851	1.249150
1	-1.904086	0.550812	-2.398813
1	-4.345931	0.977128	-2.077793
16	-0.007719	-0.950572	-0.874627
8	0.404947	-0.088362	-1.998587
8	0.131429	-2.408731	-1.073384
6	0.858974	-0.553338	0.587210
6	0.614005	0.732223	1.209311
8	0.985791	1.038378	2.335659
8	-0.025070	1.599861	0.399988
6	-0.335786	2.880693	0.956246
6	-1.197126	3.604821	-0.049982
1	0.595087	3.420321	1.160433
1	-0.853582	2.741193	1.910383
1	-1.466688	4.593230	0.332161
1	-0.664556	3.734318	-0.996390
1	-2.115423	3.043807	-0.245351
17	4.981526	0.327042	-0.912932
6	2.947587	-0.122823	-0.204543
1	3.045271	-1.181717	-0.387596
1	3.132104	0.264197	0.785341
1	2.461560	0.489880	-0.946524
6	1.168788	-1.680765	1.493467
1	1.928044	-1.360542	2.211851
1	1.517642	-2.551379	0.935293
9	0.061583	-2.111163	2.262227
35
114: TS-SN2-b-CHFCN (TS, IF = 563.56i cm**-1)
6	-4.542299	0.387502	-0.302415
6	-4.076321	-0.908138	-0.086914
6	-2.740085	-1.219666	-0.321280
6	-1.881535	-0.215250	-0.763391
6	-2.338264	1.079547	-0.999400
6	-3.676352	1.377772	-0.764116
1	-5.586062	0.624297	-0.119209
1	-4.755380	-1.681886	0.257599
1	-2.369664	-2.226948	-0.170269
1	-1.648288	1.828690	-1.368343
1	-4.044036	2.382974	-0.946657
16	-0.166839	-0.600770	-1.080834
8	0.306975	0.419060	-2.028954
8	-0.110761	-2.016654	-1.487086
6	0.748583	-0.503883	0.415804
6	0.593724	0.639956	1.302964
8	0.948050	0.653170	2.475328
8	0.089784	1.720079	0.687646
6	-0.034730	2.898876	1.498882
6	-0.656859	3.976044	0.645765
1	0.959171	3.185653	1.855844
1	-0.648895	2.664940	2.373505
1	-0.724854	4.904095	1.219861
1	-0.051470	4.166095	-0.244870
1	-1.664624	3.693521	0.330512
17	4.820587	0.745352	-0.991230
6	2.773119	0.105408	-0.304372
1	2.856019	-0.851326	-0.791408
1	3.058463	0.194435	0.732463
1	2.294465	0.926419	-0.812062
6	1.050822	-1.788944	1.116449
9	2.004446	-2.566610	0.467965
1	1.448203	-1.501028	2.097756
6	-0.101263	-2.670971	1.370253
7	-1.003889	-3.346266	1.641856
31
115: TS-SN2-b-F (TS, IF = 540.98i cm**-1)
6	-4.477274	-0.423671	0.188819
6	-3.789553	-1.438190	0.855076
6	-2.446448	-1.669444	0.577851
6	-1.806338	-0.876816	-0.374969
6	-2.480322	0.142280	-1.044076
6	-3.824924	0.362800	-0.759065
1	-5.525938	-0.247507	0.408626
1	-4.301681	-2.051861	1.589847
1	-1.898540	-2.457318	1.084299
1	-1.949793	0.739818	-1.776728
1	-4.363724	1.149188	-1.278982
16	-0.061450	-1.104705	-0.650089
8	0.276726	-0.391993	-1.891204
8	0.205505	-2.551243	-0.570884
6	0.789951	-0.370425	0.683314
6	0.515523	0.991642	1.083159
8	0.664640	1.413028	2.222487
8	0.165065	1.781161	0.045720
6	-0.073679	3.155699	0.363904
6	-0.639484	3.810604	-0.872568
1	0.867791	3.621650	0.674938
1	-0.766797	3.216251	1.208552
1	-0.822248	4.871630	-0.681345
1	0.055899	3.726361	-1.712354
1	-1.586399	3.343593	-1.157990
6	3.014124	-0.386948	0.047182
1	2.832236	-1.450623	0.014544
1	3.111837	0.080569	1.015263
1	2.707865	0.213937	-0.794688
17	5.076909	-0.461016	-0.411454
9	0.792257	-1.226216	1.762384
31
116: TS-SN2-b-H (TS, IF = 551.47i cm**-1)
6	-4.473992	-0.402515	0.169504
6	-3.853902	-1.401087	0.920446
6	-2.498434	-1.662662	0.748438
6	-1.774865	-0.918207	-0.181839
6	-2.384445	0.077502	-0.940927
6	-3.741292	0.332635	-0.760640
1	-5.532092	-0.200684	0.307095
1	-4.428114	-1.979081	1.638220
1	-2.002564	-2.442705	1.317503
1	-1.794517	0.632952	-1.660566
1	-4.227165	1.104708	-1.349887
16	-0.021627	-1.219415	-0.358230
8	0.346389	-0.704701	-1.691076
8	0.181771	-2.661113	-0.102180
6	0.810040	-0.383047	0.891123
6	0.688190	1.032479	1.102852
8	1.091710	1.618475	2.103182
8	0.135423	1.697200	0.060312
6	0.026234	3.113955	0.209482
6	-0.745691	3.634191	-0.979315
1	1.029867	3.550452	0.262443
1	-0.480202	3.342246	1.152657
1	-0.838298	4.722095	-0.917698
1	-0.236387	3.384430	-1.914465
1	-1.750678	3.203500	-1.006839
1	0.883762	-0.983743	1.790730
6	3.006992	-0.516290	0.214579
1	2.888258	-1.580756	0.341113
1	3.162411	0.101990	1.084737
1	2.665981	-0.065264	-0.703668
17	5.094730	-0.607065	-0.349048
34
117: TS-SN2-b-Me (TS, IF = 540.76i cm**-1)
6	-4.538940	-0.290217	0.100954
6	-3.939131	-1.432420	0.629741
6	-2.591490	-1.686811	0.392295
6	-1.854428	-0.786652	-0.376967
6	-2.445375	0.355254	-0.914661
6	-3.794084	0.598788	-0.673001
1	-5.591017	-0.096015	0.287185
1	-4.523087	-2.129840	1.222776
1	-2.113451	-2.580373	0.780148
1	-1.846471	1.029751	-1.515264
1	-4.265469	1.482676	-1.092538
16	-0.105675	-1.071503	-0.606869
8	0.276212	-0.350010	-1.834892
8	0.074281	-2.539132	-0.604202
6	0.718584	-0.458847	0.786183
6	0.650507	0.943887	1.109316
8	1.027798	1.420382	2.178447
8	0.187140	1.736207	0.112275
6	0.160407	3.136302	0.393128
6	-0.495324	3.820525	-0.782462
1	1.184135	3.494582	0.548186
1	-0.391202	3.312017	1.322324
1	-0.511245	4.902392	-0.623431
1	0.051739	3.616115	-1.707229
1	-1.526315	3.477008	-0.906734
17	4.968887	-0.529153	-0.597214
6	2.909427	-0.482240	0.013080
1	2.761114	-1.550827	-0.012606
1	3.085325	-0.004359	0.964491
1	2.552575	0.106417	-0.817138
6	0.785342	-1.406777	1.955311
1	1.451722	-0.976265	2.706781
1	1.174865	-2.382197	1.657038
1	-0.189903	-1.565752	2.438021
36
118: TS-SN2-b-NHMe (TS, IF = 546.18i cm**-1)
6	-4.557725	-0.450103	-0.028287
6	-3.897083	-1.621208	0.341805
6	-2.539914	-1.771458	0.073056
6	-1.854281	-0.739237	-0.566577
6	-2.505607	0.432813	-0.945752
6	-3.863720	0.572148	-0.673968
1	-5.617183	-0.337011	0.181532
1	-4.441153	-2.421534	0.834367
1	-2.011394	-2.680598	0.340343
1	-1.945702	1.212824	-1.448175
1	-4.381887	1.479538	-0.970027
16	-0.095830	-0.902950	-0.842830
8	0.227384	-0.033550	-1.991329
8	0.157634	-2.348841	-0.999243
6	0.753787	-0.363190	0.594792
6	0.736855	1.033569	0.973175
8	1.275436	1.455186	1.994787
8	0.117311	1.864863	0.105911
6	0.156095	3.254217	0.438326
6	-0.685177	3.984890	-0.580524
1	1.195519	3.600585	0.427833
1	-0.225292	3.394937	1.454671
1	-0.670129	5.059174	-0.376468
1	-0.302637	3.820874	-1.591962
1	-1.723525	3.642790	-0.543229
6	2.909863	-0.454162	-0.195979
1	2.703459	-1.513276	-0.245194
1	3.089480	0.008661	0.763129
1	2.610830	0.162669	-1.028926
17	4.979371	-0.607216	-0.752951
7	0.821773	-1.340360	1.611917
1	1.773680	-1.550971	1.885828
6	-0.038311	-1.174829	2.771433
1	0.152112	-0.249843	3.333401
1	-1.084946	-1.171014	2.450760
1	0.099490	-2.027385	3.444141
35
119: TS-SN2-b-OMe (TS, IF = 527.11i cm**-1)
6	-4.572673	0.023488	0.008257
6	-4.013834	-1.174234	0.454408
6	-2.689318	-1.479815	0.158572
6	-1.936102	-0.574089	-0.588618
6	-2.481494	0.627061	-1.036117
6	-3.808993	0.920502	-0.736770
1	-5.607495	0.256644	0.240663
1	-4.612484	-1.872882	1.031056
1	-2.239657	-2.407734	0.495222
1	-1.864897	1.307392	-1.612663
1	-4.247595	1.850294	-1.086598
16	-0.210884	-0.920041	-0.881464
8	0.233067	-0.003321	-1.946427
8	-0.102529	-2.370292	-1.135720
6	0.648346	-0.608192	0.624159
6	0.508696	0.690856	1.256870
8	0.689449	0.902586	2.448948
8	0.236364	1.684769	0.380719
6	0.144307	2.997616	0.938133
6	-0.283557	3.927635	-0.171177
1	1.117054	3.282708	1.353445
1	-0.576051	2.991972	1.762304
1	-0.348430	4.952384	0.205004
1	0.434944	3.907535	-0.995437
1	-1.264784	3.640777	-0.559948
6	2.837185	-0.237723	-0.171276
1	2.815984	-1.268021	-0.488635
1	3.044755	-0.019473	0.864580
1	2.340670	0.499882	-0.780937
17	4.832228	0.166466	-0.880023
8	0.451570	-1.649504	1.520245
6	1.476430	-2.624861	1.555264
1	1.614246	-3.094063	0.576031
1	2.426434	-2.194917	1.894928
1	1.156246	-3.385129	2.272439
26
120: c-CF3 (Minima)
6	0.716155	0.136756	-0.444043
1	0.538746	0.339738	-1.504764
6	0.487571	-1.353280	-0.216336
8	1.363014	-2.178528	-0.121885
8	-0.814037	-1.602502	-0.164756
6	-0.267086	0.949165	0.386665
8	-0.176198	1.090972	1.584061
8	-1.227350	1.450081	-0.375495
6	-2.262323	2.180160	0.318604
1	-2.700258	1.520439	1.073230
1	-1.800346	3.026738	0.834358
6	-3.270865	2.618969	-0.711529
1	-3.711734	1.756469	-1.218229
1	-4.072701	3.176881	-0.220835
1	-2.808629	3.267758	-1.460113
6	-1.193760	-2.983671	0.026367
1	-0.718311	-3.347577	0.941277
1	-0.806489	-3.565430	-0.814820
6	-2.697891	-3.024644	0.107062
1	-3.026343	-4.056911	0.253372
1	-3.059358	-2.425609	0.947050
1	-3.149271	-2.646619	-0.813948
6	2.146492	0.540313	-0.137314
9	2.528652	0.190861	1.093325
9	2.272104	1.874843	-0.238366
9	2.999410	-0.011111	-1.007052
27
121: c-CH2CN (Minima)
6	-0.011388	0.464118	-0.831961
1	-0.054242	-0.066338	-1.788129
6	1.432322	0.505945	-0.370649
8	2.037353	1.522124	-0.112019
8	1.939534	-0.718085	-0.311184
6	-0.860301	-0.297207	0.173380
8	-0.583468	-0.415929	1.345760
8	-1.964887	-0.758452	-0.400449
6	-2.901326	-1.424630	0.474195
1	-2.401905	-2.290902	0.917389
1	-3.168593	-0.737268	1.281852
6	-4.093621	-1.817898	-0.359526
1	-3.801266	-2.497242	-1.164546
1	-4.826844	-2.327396	0.271214
1	-4.570298	-0.937609	-0.798828
6	3.304415	-0.817166	0.145544
1	3.372546	-0.353104	1.133669
1	3.941054	-0.250123	-0.539808
6	3.663159	-2.280715	0.177612
1	4.694339	-2.396036	0.521737
1	3.008755	-2.827675	0.861493
1	3.580772	-2.725581	-0.817588
6	-0.571841	1.876425	-1.053832
1	-1.569807	1.806225	-1.496216
6	-0.669129	2.656988	0.174398
7	-0.779440	3.279250	1.145997
1	0.069584	2.415884	-1.756047
26
122: c-CH2F (Minima)
6	-0.015670	0.682184	-0.661552
1	-0.022790	0.305226	-1.690964
6	1.415646	0.689404	-0.163078
8	1.967763	1.645954	0.332335
8	1.991650	-0.490579	-0.370109
6	-0.856601	-0.258456	0.186952
8	-0.504940	-0.743439	1.237983
8	-2.047861	-0.446181	-0.372679
6	-2.973130	-1.266077	0.370318
1	-2.531514	-2.258816	0.497170
1	-3.106450	-0.826212	1.362876
6	-4.261630	-1.311928	-0.410577
1	-4.103776	-1.748165	-1.400498
1	-4.990724	-1.926737	0.123833
1	-4.680242	-0.309318	-0.532141
6	3.348511	-0.620480	0.096139
1	3.371781	-0.391369	1.165658
1	3.967172	0.119515	-0.420335
6	3.791384	-2.032472	-0.191985
1	4.820476	-2.170543	0.150173
1	3.155839	-2.754032	0.328288
1	3.754422	-2.242886	-1.264207
6	-0.637373	2.068423	-0.650524
1	-1.574356	2.060731	-1.213194
1	0.052057	2.799267	-1.080767
9	-0.914624	2.434856	0.655522
27
123: c-CHFCN (Minima)
6	0.095521	0.181755	-0.668466
1	0.359296	-0.124422	-1.686773
6	1.366997	0.311328	0.150925
8	1.469827	1.032806	1.116961
8	2.319564	-0.473445	-0.324780
6	-0.766360	-0.926936	-0.078657
8	-0.325560	-1.856499	0.554193
8	-2.045700	-0.728274	-0.366547
6	-2.979686	-1.706740	0.146166
1	-2.751942	-2.670425	-0.317587
1	-2.820901	-1.798231	1.223843
6	-4.364839	-1.219612	-0.190916
1	-4.494741	-1.125078	-1.272126
1	-5.102040	-1.934710	0.183295
1	-4.559084	-0.249157	0.273334
6	3.556678	-0.486826	0.421216
1	3.333897	-0.781320	1.450683
1	3.959212	0.529949	0.437979
6	4.484089	-1.457783	-0.262788
1	5.434166	-1.494434	0.276685
1	4.056258	-2.463646	-0.275080
1	4.684589	-1.148597	-1.291960
6	-0.637795	1.515959	-0.771378
9	0.233350	2.458881	-1.267505
1	-1.483065	1.416317	-1.458795
6	-1.170067	1.992714	0.516311
7	-1.652583	2.384853	1.492994
23
124: c-F (Minima)
6	-0.017123	0.969201	-0.839910
1	0.361824	0.977108	-1.867175
6	1.163574	0.874248	0.126187
8	1.321668	1.630829	1.052563
8	1.958001	-0.129552	-0.209074
6	-0.919681	-0.252125	-0.691938
8	-0.632815	-1.330554	-1.156641
8	-2.006516	0.029459	0.006687
6	-2.920318	-1.071249	0.210670
1	-3.234158	-1.444286	-0.768382
1	-2.383027	-1.874259	0.723254
6	-4.078351	-0.549746	1.021651
1	-4.594036	0.256634	0.493687
1	-4.792776	-1.358499	1.196670
1	-3.739337	-0.174411	1.990746
6	3.099036	-0.348272	0.650310
1	2.738005	-0.497603	1.671779
1	3.718002	0.553312	0.636223
6	3.833420	-1.553546	0.122626
1	4.705260	-1.752462	0.751432
1	3.190709	-2.437707	0.134653
1	4.178467	-1.384311	-0.900716
9	-0.692775	2.124886	-0.578668
23
125: c-H (Minima)
6	0.080912	1.022309	0.725070
1	0.125172	0.586841	1.726704
6	-1.325509	0.983218	0.184987
8	-1.877283	1.904911	-0.373511
8	-1.882098	-0.208337	0.397109
6	1.022216	0.268896	-0.187323
8	0.739014	-0.126285	-1.297185
8	2.212752	0.117080	0.386024
6	3.212898	-0.553302	-0.407293
1	2.840965	-1.548585	-0.667713
1	3.354319	0.007038	-1.336251
6	4.474389	-0.615929	0.415946
1	4.310011	-1.174461	1.341293
1	5.258648	-1.119963	-0.155138
1	4.825444	0.387662	0.670488
6	-3.211399	-0.383339	-0.127140
1	-3.188467	-0.195554	-1.204859
1	-3.868794	0.362633	0.329562
6	-3.642445	-1.792072	0.194170
1	-4.651263	-1.963666	-0.190637
1	-2.969976	-2.520617	-0.266662
1	-3.653295	-1.960901	1.274340
1	0.411788	2.061938	0.788876
26
126: c-Me (Minima)
6	0.260559	1.404981	-0.529789
1	0.014635	1.229315	-1.583432
6	1.514562	0.588669	-0.248780
8	2.627359	1.051122	-0.141925
8	1.229484	-0.710075	-0.158456
6	-0.879902	0.861707	0.310570
8	-1.028203	1.109612	1.488040
8	-1.689153	0.078619	-0.398159
6	-2.767084	-0.536325	0.332657
1	-2.341261	-1.118269	1.155699
1	-3.390714	0.251350	0.765879
6	-3.533645	-1.400654	-0.636241
1	-2.890092	-2.176378	-1.059924
1	-4.363117	-1.887587	-0.116513
1	-3.944233	-0.802121	-1.453891
6	2.341295	-1.592652	0.088031
1	2.848767	-1.268017	1.001068
1	3.048528	-1.501213	-0.741732
6	1.785741	-2.988911	0.210704
1	2.600684	-3.692836	0.399081
1	1.075798	-3.053878	1.039696
1	1.277064	-3.289124	-0.709301
6	0.493591	2.883750	-0.264190
1	-0.373685	3.469222	-0.578070
1	1.370328	3.229094	-0.814169
1	0.660691	3.052827	0.801845
28
127: c-NHMe (Minima)
6	0.031043	0.941578	-0.660727
1	-0.200290	0.622519	-1.683890
6	1.464004	0.473493	-0.398729
8	2.430708	1.200297	-0.450899
8	1.512673	-0.837466	-0.180169
6	-0.948701	0.234378	0.265400
8	-0.842189	0.200276	1.472325
8	-1.952598	-0.310370	-0.415114
6	-2.963206	-0.967051	0.375971
1	-2.484693	-1.754245	0.966136
1	-3.388515	-0.237385	1.071374
6	-3.995797	-1.516181	-0.575312
1	-3.548150	-2.237588	-1.264107
1	-4.781478	-2.023412	-0.009083
1	-4.455659	-0.714054	-1.158705
6	2.823870	-1.404948	0.015680
1	3.301972	-0.890946	0.854517
1	3.421302	-1.215887	-0.881129
6	2.642751	-2.878054	0.279443
1	3.618890	-3.344966	0.435498
1	2.035734	-3.041908	1.173843
1	2.157505	-3.370105	-0.567703
7	-0.160947	2.373303	-0.588261
1	0.415659	2.793530	-1.308931
6	0.147515	2.993420	0.695491
1	-0.588950	2.691352	1.443275
1	1.147477	2.751212	1.080704
1	0.078200	4.077055	0.573575
27
128: c-OMe (Minima)
6	-0.997495	-0.698706	-0.409631
1	-0.869090	-0.498040	-1.484770
6	-1.010251	0.651113	0.320516
8	-1.641577	0.856928	1.331207
8	-0.241825	1.536845	-0.298753
6	0.212584	-1.507939	0.057383
8	0.141204	-2.559993	0.644024
8	1.337802	-0.885476	-0.272981
6	2.563066	-1.521683	0.143475
1	2.519726	-1.686444	1.223899
1	2.631150	-2.497912	-0.345641
6	3.695572	-0.607324	-0.248732
1	3.597620	0.365127	0.241673
1	4.647199	-1.051957	0.054201
1	3.716482	-0.452822	-1.330756
6	-0.099078	2.817804	0.348629
1	0.184273	2.650833	1.391669
1	-1.070832	3.320595	0.338291
6	0.950607	3.588870	-0.410232
1	1.089969	4.569971	0.051408
1	1.907630	3.060159	-0.393005
1	0.651637	3.737636	-1.451205
8	-2.134224	-1.443072	-0.135642
6	-3.293644	-0.917936	-0.752864
1	-3.171455	-0.858944	-1.842935
1	-4.110606	-1.602828	-0.521202
1	-3.542905	0.077582	-0.365717
25
129: c-CF3- (Minima)
6	0.091355	0.413750	-0.052977
6	1.514183	0.582532	0.043959
8	2.132357	1.635712	0.207258
8	2.211052	-0.586771	-0.061984
6	-0.546070	-0.874624	-0.045879
8	-0.037245	-1.991946	-0.088240
8	-1.912684	-0.763581	0.034414
6	-2.629926	-1.990726	0.029539
1	-2.391927	-2.558447	-0.877521
1	-2.321430	-2.607035	0.882118
6	-4.101786	-1.653288	0.098789
1	-4.402787	-1.045804	-0.759725
1	-4.699234	-2.569592	0.098224
1	-4.330644	-1.094533	1.011046
6	3.621926	-0.463867	0.070849
1	3.870169	-0.013453	1.039095
1	4.014593	0.207089	-0.701989
6	4.206386	-1.852360	-0.056085
1	5.295482	-1.813625	0.039105
1	3.815968	-2.511887	0.724493
1	3.961721	-2.290737	-1.028073
6	-0.781966	1.609821	-0.048849
9	-1.532604	1.754097	1.085832
9	-1.696808	1.614006	-1.060720
9	-0.126628	2.778929	-0.180048
26
130: c-CH2CN- (Minima)
6	0.053101	0.487174	-0.386322
6	1.457873	0.694173	-0.306594
8	2.030670	1.773318	-0.519253
8	2.193334	-0.407235	0.025585
6	-0.620324	-0.736296	-0.122013
8	-0.172817	-1.844577	0.177019
8	-1.989117	-0.566659	-0.240813
6	-2.776698	-1.718422	0.021024
1	-2.548637	-2.503677	-0.710352
1	-2.529075	-2.122669	1.009280
6	-4.227637	-1.300770	-0.056382
1	-4.468156	-0.908216	-1.048924
1	-4.879903	-2.156257	0.141958
1	-4.445512	-0.522649	0.681247
6	3.598422	-0.198142	0.098698
1	3.823516	0.580133	0.837356
1	3.974678	0.161053	-0.866389
6	4.231245	-1.517230	0.479037
1	5.317585	-1.408807	0.548108
1	3.858035	-1.863459	1.447379
1	4.009205	-2.285359	-0.267653
6	-0.754245	1.706219	-0.753930
1	-1.504998	1.498838	-1.525045
6	-1.461133	2.290310	0.388488
7	-2.005534	2.740239	1.311246
1	-0.068186	2.468531	-1.138030
25
131: c-CH2F- (Minima)
6	-0.033488	0.671965	-0.236234
6	1.393532	0.729644	-0.179855
8	2.066505	1.764427	-0.276926
8	2.030176	-0.470099	-0.031466
6	-0.794198	-0.519717	-0.037632
8	-0.417597	-1.676811	0.153668
8	-2.152804	-0.262205	-0.090918
6	-2.993221	-1.398207	0.040435
1	-2.747956	-2.138264	-0.730772
1	-2.821634	-1.882449	1.009374
6	-4.422943	-0.923678	-0.089274
1	-4.589273	-0.451052	-1.061994
1	-5.112114	-1.768145	0.004409
1	-4.664259	-0.195447	0.690726
6	3.449699	-0.400603	0.019077
1	3.764447	0.241102	0.850614
1	3.836551	0.057448	-0.898863
6	3.964550	-1.811862	0.188442
1	5.057515	-1.812530	0.235645
1	3.580350	-2.258430	1.110345
1	3.656475	-2.442270	-0.650985
6	-0.718049	1.967258	-0.404458
1	-1.659761	1.863369	-0.948194
1	-0.062467	2.670981	-0.923994
9	-1.058157	2.598266	0.830647
26
132: c-CHFCN- (Minima)
6	-0.048963	0.313760	-0.025021
6	1.379806	0.316764	-0.109350
8	2.056338	1.335326	-0.282983
8	1.983650	-0.892548	0.020190
6	-0.855022	-0.863280	0.097285
8	-0.495168	-2.025984	0.258938
8	-2.200317	-0.574932	0.024049
6	-3.074270	-1.688583	0.166717
1	-2.837572	-2.443149	-0.591656
1	-2.919806	-2.157702	1.145391
6	-4.488591	-1.178330	0.016344
1	-4.634307	-0.719407	-0.965927
1	-5.198525	-2.004203	0.118234
1	-4.718030	-0.431750	0.782345
6	3.406633	-0.871997	-0.065443
1	3.815286	-0.221487	0.716065
1	3.714408	-0.448880	-1.028328
6	3.887831	-2.295447	0.092617
1	4.979483	-2.331458	0.034106
1	3.581716	-2.705191	1.059551
1	3.479809	-2.934508	-0.695813
6	-0.698166	1.621552	-0.213943
9	-0.639567	2.121830	-1.539600
1	-1.758847	1.541136	0.037267
6	-0.144387	2.688139	0.638917
7	0.186750	3.538538	1.356411
22
133: c-F- (Minima)
6	-0.070443	0.840703	-0.000031
9	-0.668787	2.084364	-0.000016
6	1.341645	0.893198	0.000007
8	2.010825	1.934011	0.000031
8	1.952887	-0.332574	-0.000011
6	3.374626	-0.290521	0.000018
6	3.868323	-1.719185	0.000012
1	3.734735	0.254620	0.880671
1	3.734770	0.254638	-0.880611
1	4.962062	-1.740466	0.000031
1	3.514212	-2.253687	0.886413
1	3.514243	-2.253670	-0.886411
6	-0.933494	-0.275933	-0.000057
8	-0.636383	-1.475166	-0.000029
8	-2.257338	0.113336	-0.000010
6	-3.191927	-0.956479	0.000017
6	-4.577365	-0.351117	0.000039
1	-3.036368	-1.591841	0.880297
1	-3.036400	-1.591856	-0.880256
1	-5.334484	-1.140807	0.000062
1	-4.730879	0.271475	0.886520
1	-4.730914	0.271457	-0.886450
22
134: c-H- (Minima)
6	-0.120424	1.059612	0.000036
6	1.293351	1.065798	0.000098
8	2.006453	2.080267	-0.000043
8	1.885951	-0.174704	0.000045
6	3.305734	-0.168522	-0.000036
6	3.765193	-1.609314	-0.000079
1	3.682355	0.367184	0.879964
1	3.682257	0.367204	-0.880066
1	4.858141	-1.659088	-0.000140
1	3.397559	-2.135437	0.886031
1	3.397460	-2.135416	-0.886159
6	-0.983411	-0.059324	0.000046
8	-0.739925	-1.269832	0.000114
8	-2.309325	0.360281	-0.000016
6	-3.273115	-0.679090	0.000000
6	-4.641668	-0.034840	-0.000088
1	-3.138770	-1.320886	0.879790
1	-3.138699	-1.320977	-0.879713
1	-5.422461	-0.801284	-0.000078
1	-4.777043	0.592605	0.886092
1	-4.776973	0.592511	-0.886345
1	-0.583012	2.039576	-0.000039
25
135: c-Me- (Minima)
6	-0.083947	0.908553	-0.000114
6	1.336717	0.902091	0.000235
8	2.065470	1.908475	0.000511
8	1.925829	-0.340190	0.000191
6	-0.881611	-0.265852	0.000224
8	-0.567713	-1.461460	0.000667
8	-2.232387	0.065734	0.000077
6	-3.128062	-1.031937	0.000273
1	-2.953140	-1.664416	-0.879093
1	-2.953777	-1.663593	0.880368
6	-4.533814	-0.473592	-0.000457
1	-4.706571	0.144199	-0.886960
1	-5.266390	-1.286278	-0.000306
1	-4.707150	0.145035	0.885350
6	3.344754	-0.335551	0.000238
1	3.723621	0.198553	0.880423
1	3.723655	0.199970	-0.879061
6	3.801414	-1.777429	-0.000887
1	4.894289	-1.829708	-0.000792
1	3.432308	-2.303554	0.884630
1	3.432529	-2.302084	-0.887369
6	-0.752114	2.258689	-0.000599
1	-1.393931	2.418466	-0.877925
1	0.018177	3.033528	-0.001371
1	-1.393223	2.419580	0.877062
27
136: c-NHMe- (Minima)
6	-0.029893	0.649582	-0.217986
6	1.386614	0.716333	-0.168621
8	2.037278	1.767442	-0.320812
8	2.050971	-0.468391	0.008898
6	-0.800841	-0.528792	-0.040736
8	-0.431731	-1.681645	0.212906
8	-2.156636	-0.268864	-0.156456
6	-3.002229	-1.389965	0.036781
1	-2.760854	-2.176874	-0.688605
1	-2.839477	-1.820697	1.032647
6	-4.429319	-0.916405	-0.126544
1	-4.588175	-0.496717	-1.124504
1	-5.124792	-1.749929	0.010091
1	-4.669917	-0.144143	0.610475
6	3.468234	-0.372056	0.008063
1	3.802435	0.290635	0.815812
1	3.816402	0.074038	-0.931283
6	4.015543	-1.770299	0.186924
1	5.109357	-1.750836	0.196995
1	3.670863	-2.205762	1.129594
1	3.690766	-2.422514	-0.629306
7	-0.694968	1.901463	-0.468755
1	0.019142	2.500229	-0.874477
6	-1.163909	2.550638	0.748938
1	-1.976833	1.957649	1.180356
1	-0.384955	2.667119	1.522427
1	-1.563439	3.545009	0.513854
26
137: c-OMe- (Minima)
6	0.030987	0.630104	-0.268005
6	-1.384568	0.717838	-0.206637
8	-2.035748	1.768164	-0.294765
8	-2.035398	-0.478665	-0.042546
6	-3.450643	-0.385990	0.039486
6	-3.984943	-1.788773	0.221083
1	-3.852360	0.077809	-0.869515
1	-3.738626	0.260083	0.877803
1	-5.076487	-1.772258	0.292987
1	-3.705737	-2.424231	-0.624668
1	-3.587065	-2.241386	1.134279
6	0.823354	-0.530767	-0.074802
8	0.468622	-1.699120	0.116308
8	2.172966	-0.229011	-0.125653
6	3.040817	-1.335256	0.061015
6	4.459610	-0.821662	-0.040053
1	2.842104	-2.103252	-0.696601
1	2.856757	-1.801033	1.037132
1	5.170917	-1.641928	0.094890
1	4.640276	-0.368039	-1.019247
1	4.656185	-0.066852	0.727376
8	0.687085	1.842811	-0.487256
6	0.923914	2.548210	0.709736
1	1.427353	3.486400	0.450705
1	-0.016367	2.782717	1.226371
1	1.571667	1.976302	1.388836
29
138: P-SN2-c-CF3 (Minima)
6	-0.014782	0.581955	0.361196
6	-1.481075	0.335388	0.001725
8	-2.268811	1.181472	-0.347667
8	-1.768508	-0.948978	0.176957
6	0.829005	-0.374869	-0.492193
8	0.645565	-0.520009	-1.679787
8	1.761396	-0.990988	0.214202
6	2.607912	-1.903749	-0.518517
1	1.971865	-2.660210	-0.986740
1	3.110385	-1.343861	-1.312292
6	3.580333	-2.500750	0.465559
1	3.053878	-3.046076	1.253247
1	4.241028	-3.199415	-0.054381
1	4.195621	-1.723918	0.927012
6	-3.130635	-1.340312	-0.096676
1	-3.362088	-1.079547	-1.133300
1	-3.792798	-0.763743	0.555464
6	-3.229190	-2.822822	0.155194
1	-4.250246	-3.159064	-0.043134
1	-2.551045	-3.375702	-0.500150
1	-2.984332	-3.059595	1.193984
6	0.178094	0.391776	1.868928
1	-0.058312	-0.636128	2.142975
1	1.211963	0.600706	2.145888
1	-0.481817	1.067480	2.416450
6	0.385071	2.007194	-0.029070
9	0.146804	2.281776	-1.313272
9	1.705216	2.174034	0.176541
9	-0.253090	2.917994	0.713226
30
139: P-SN2-c-CH2CN (Minima)
6	0.006873	0.444644	0.755792
6	-1.425954	0.516776	0.234907
8	-2.012151	1.547471	-0.011734
8	-1.952706	-0.695685	0.124828
6	0.850170	-0.282434	-0.290999
8	0.536321	-0.380195	-1.456979
8	1.988501	-0.727380	0.224664
6	2.901938	-1.355011	-0.700567
1	2.400618	-2.218452	-1.146934
1	3.126753	-0.642841	-1.499647
6	4.130583	-1.747346	0.078909
1	3.879030	-2.450932	0.876885
1	4.848643	-2.228416	-0.590431
1	4.608149	-0.869678	0.522471
6	-3.306454	-0.757694	-0.367190
1	-3.339018	-0.277853	-1.349698
1	-3.948284	-0.186801	0.310021
6	-3.695131	-2.212563	-0.430307
1	-4.719673	-2.301276	-0.801120
1	-3.035403	-2.763411	-1.105908
1	-3.646365	-2.673168	0.560002
6	0.032169	-0.262237	2.115646
1	-0.345228	-1.281609	2.022072
1	1.051971	-0.297615	2.502138
1	-0.596374	0.277810	2.829113
6	0.564979	1.874053	0.921668
1	1.564715	1.816746	1.363317
6	0.661029	2.628382	-0.321888
7	0.775224	3.233706	-1.303831
1	-0.077035	2.428442	1.612484
29
140: P-SN2-c-CH2F (Minima)
6	0.020010	0.691162	0.534275
6	-1.409129	0.667300	0.000360
8	-1.968040	1.612170	-0.510802
8	-1.979762	-0.515120	0.209177
6	0.855371	-0.274552	-0.303172
8	0.485790	-0.790338	-1.334142
8	2.063695	-0.439072	0.226826
6	2.971375	-1.279725	-0.513208
1	2.524947	-2.273976	-0.606495
1	3.085605	-0.865251	-1.519060
6	4.274815	-1.309293	0.243249
1	4.134793	-1.719398	1.246980
1	4.992160	-1.939655	-0.288941
1	4.697962	-0.305059	0.331101
6	-3.331563	-0.657866	-0.264970
1	-3.345474	-0.456543	-1.340333
1	-3.955581	0.094487	0.226486
6	-3.774870	-2.062650	0.055879
1	-4.801053	-2.211623	-0.290410
1	-3.133994	-2.796408	-0.440237
1	-3.745630	-2.244744	1.133571
6	0.033511	0.315560	2.022280
1	-0.397708	-0.675383	2.171138
1	1.057348	0.316467	2.400186
1	-0.554267	1.036946	2.597194
6	0.618509	2.083766	0.361813
1	1.577303	2.137337	0.885553
1	-0.067959	2.837626	0.756701
9	0.841100	2.342426	-0.978994
30
141: P-SN2-c-CHFCN (Minima)
6	-0.069435	0.167824	0.593824
6	-1.336261	0.324872	-0.248697
8	-1.418310	1.096113	-1.178795
8	-2.301660	-0.486926	0.146251
6	0.805037	-0.872760	-0.105383
8	0.377856	-1.734037	-0.837877
8	2.079111	-0.712948	0.230228
6	3.020034	-1.643099	-0.353596
1	2.764940	-2.648312	-0.007027
1	2.899797	-1.613665	-1.439801
6	4.397317	-1.216867	0.083252
1	4.488018	-1.242560	1.172283
1	5.139795	-1.898132	-0.340402
1	4.619631	-0.204746	-0.264934
6	-3.515605	-0.452071	-0.634699
1	-3.264358	-0.699938	-1.669924
1	-3.908294	0.568398	-0.615387
6	-4.470325	-1.445017	-0.023761
1	-5.405012	-1.447542	-0.590641
1	-4.051196	-2.454384	-0.046431
1	-4.697185	-1.182154	1.012813
6	-0.354727	-0.312236	2.023284
1	-0.891869	-1.260334	2.002422
1	0.585268	-0.445896	2.563819
1	-0.964593	0.426083	2.547428
6	0.653191	1.522530	0.660827
9	-0.212206	2.459646	1.178468
1	1.516015	1.433338	1.328596
6	1.157576	2.003383	-0.635596
7	1.637444	2.396580	-1.613459
26
142: P-SN2-c-F (Minima)
6	-0.024279	1.350349	0.013126
6	-1.065946	0.486102	-0.704388
8	-1.339621	0.589644	-1.874277
8	-1.618078	-0.364393	0.152285
6	0.980217	0.427239	0.714302
8	1.073960	0.310116	1.913389
8	1.705867	-0.226899	-0.182165
6	2.678694	-1.153025	0.347111
1	3.379964	-0.595512	0.974664
1	2.156876	-1.875668	0.981156
6	3.360032	-1.809485	-0.825813
1	3.867473	-1.068058	-1.448500
1	4.105374	-2.521655	-0.461997
1	2.638556	-2.351400	-1.442944
6	-2.633371	-1.240876	-0.384187
1	-2.199808	-1.799614	-1.218321
1	-3.448185	-0.624105	-0.773879
6	-3.084850	-2.143062	0.734954
1	-3.856542	-2.823381	0.365253
1	-2.251721	-2.740573	1.114312
1	-3.504629	-1.561960	1.560233
6	-0.678384	2.309935	0.982463
1	-1.218417	1.757054	1.751509
1	0.086276	2.925188	1.460807
1	-1.376001	2.954563	0.443330
9	0.650120	2.054923	-0.960543
26
143: P-SN2-c-H (Minima)
6	-0.067390	-1.156871	0.137215
6	1.335323	-0.868497	-0.359683
8	1.904411	-1.503067	-1.220170
8	1.869005	0.171986	0.278250
6	-0.997546	-0.106954	-0.445553
8	-0.699980	0.637514	-1.355778
8	-2.190633	-0.129749	0.140399
6	-3.164848	0.800303	-0.372809
1	-2.761031	1.812799	-0.281297
1	-3.317069	0.593627	-1.436326
6	-4.428041	0.616779	0.429396
1	-4.250678	0.820637	1.488786
1	-5.193972	1.308847	0.069410
1	-4.810561	-0.402409	0.328462
6	3.192954	0.554782	-0.135291
1	3.166967	0.801220	-1.201138
1	3.861998	-0.301060	-0.004966
6	3.606685	1.733208	0.709549
1	4.611446	2.055549	0.423532
1	2.922349	2.574096	0.568207
1	3.619504	1.467804	1.770156
6	-0.150348	-1.264365	1.659977
1	0.123122	-0.317976	2.131237
1	-1.165413	-1.526685	1.961470
1	0.530295	-2.039508	2.020637
1	-0.360110	-2.110719	-0.316587
29
144: P-SN2-c-Me (Minima)
6	-0.094618	1.257548	0.284533
6	-1.470840	0.670287	-0.025763
8	-2.446436	1.308844	-0.349125
8	-1.467204	-0.652594	0.147048
6	0.910040	0.449248	-0.533059
8	0.852594	0.365378	-1.742712
8	1.849563	-0.128307	0.207255
6	2.830610	-0.901784	-0.510300
1	2.312383	-1.688483	-1.066653
1	3.327201	-0.249549	-1.234664
6	3.792719	-1.462219	0.506167
1	3.273231	-2.104033	1.222800
1	4.555081	-2.059518	-0.001046
1	4.293120	-0.659540	1.054500
6	-2.716124	-1.330033	-0.086859
1	-3.041477	-1.117568	-1.109575
1	-3.466774	-0.922651	0.596940
6	-2.479111	-2.801500	0.140322
1	-3.407791	-3.353114	-0.028380
1	-1.720951	-3.184922	-0.547844
1	-2.148134	-2.989836	1.165198
6	0.136167	1.165280	1.796448
1	0.099479	0.130794	2.141907
1	1.112454	1.583216	2.052215
1	-0.632946	1.740085	2.320353
6	-0.039500	2.708001	-0.194733
1	0.932483	3.145606	0.049005
1	-0.819997	3.290432	0.299227
1	-0.191561	2.763543	-1.274254
31
145: P-SN2-c-NHMe (Minima)
6	0.010755	0.845235	0.526048
6	-1.457140	0.566939	0.162384
8	-2.293252	1.432780	0.025355
8	-1.711564	-0.737753	0.107918
6	0.909721	-0.010431	-0.372357
8	0.665172	-0.237750	-1.538050
8	2.005628	-0.422753	0.252708
6	2.941289	-1.174054	-0.545378
1	2.425144	-2.046676	-0.956193
1	3.263231	-0.548608	-1.383348
6	4.089558	-1.560480	0.351646
1	3.743287	-2.177858	1.184853
1	4.823414	-2.134661	-0.220162
1	4.585463	-0.673821	0.755577
6	-3.078000	-1.110240	-0.156247
1	-3.377996	-0.673610	-1.113456
1	-3.713350	-0.680539	0.623949
6	-3.139104	-2.616432	-0.174718
1	-4.164159	-2.939776	-0.374612
1	-2.491157	-3.023263	-0.955709
1	-2.828914	-3.031363	0.788104
6	0.172940	0.501593	2.009728
1	-0.052257	-0.550016	2.195942
1	1.196276	0.713740	2.320723
1	-0.512146	1.114899	2.603203
7	0.387234	2.234962	0.330676
1	-0.206025	2.789350	0.940326
6	0.287867	2.758061	-1.027098
1	1.069095	2.325671	-1.657550
1	-0.682090	2.577572	-1.509258
1	0.456354	3.836881	-0.984624
30
146: P-SN2-c-OMe (Minima)
6	0.830704	0.802767	0.292087
6	-0.510189	1.474533	-0.050680
8	-0.635855	2.627537	-0.382063
8	-1.509082	0.608631	0.097061
6	0.877408	-0.520923	-0.498523
8	1.216575	-0.579722	-1.659207
8	0.488993	-1.560305	0.228213
6	0.416432	-2.822558	-0.463844
1	-0.232752	-2.701835	-1.336135
1	1.417535	-3.080951	-0.821408
6	-0.122129	-3.838155	0.511181
1	-1.119292	-3.553372	0.857613
1	-0.192445	-4.813785	0.023000
1	0.535805	-3.934185	1.379029
6	-2.834636	1.111483	-0.164379
1	-2.856749	1.521046	-1.178327
1	-3.040188	1.926986	0.535218
6	-3.790457	-0.041454	0.006628
1	-4.811859	0.297815	-0.184860
1	-3.557483	-0.847115	-0.694871
1	-3.744319	-0.439145	1.023970
6	0.891225	0.597451	1.807354
1	0.013769	0.049569	2.150922
1	1.778980	0.029932	2.093645
1	0.920497	1.575462	2.294592
8	1.808707	1.677029	-0.194153
6	3.143717	1.274204	0.040073
1	3.345761	0.273450	-0.361633
1	3.774816	1.993523	-0.484416
1	3.400761	1.293177	1.105468
30
147: R-SN2-c-CF3 (Minima)
6	-0.188550	-1.003403	0.034196
6	1.227059	-1.184598	0.203733
8	1.811546	-1.540864	1.228456
8	1.950966	-0.908784	-0.917194
6	-0.740668	-0.219336	-1.034509
8	-0.169766	0.254933	-2.014969
8	-2.076011	0.033072	-0.850099
6	-2.688957	0.843514	-1.845634
1	-2.160219	1.800333	-1.922107
1	-2.609949	0.355025	-2.823799
6	-4.131976	1.039953	-1.441570
1	-4.198965	1.534014	-0.467809
1	-4.647983	1.661767	-2.178845
1	-4.653048	0.080360	-1.375986
6	3.363773	-0.975855	-0.757829
1	3.661105	-1.992793	-0.476840
1	3.678266	-0.314718	0.058032
6	3.982305	-0.562516	-2.073426
1	5.073483	-0.594885	-2.004259
1	3.669029	-1.232787	-2.879235
1	3.683281	0.455641	-2.339264
6	0.824784	1.927052	0.934518
1	0.885064	1.769550	-0.140899
1	-0.167908	1.672513	1.299221
1	1.574331	1.329344	1.450449
17	1.144645	3.660167	1.280296
6	-1.089526	-1.412661	1.133515
9	-2.219054	-2.036551	0.703618
9	-1.548526	-0.373785	1.905374
9	-0.535620	-2.274772	2.007540
31
148: R-SN2-c-CH2CN (Minima)
6	0.740836	-0.721117	-0.311597
6	-0.464748	-1.469739	-0.198300
8	-0.741124	-2.476365	-0.866687
8	-1.354580	-1.003591	0.724752
6	1.049641	0.458573	0.414495
8	0.354667	1.113930	1.197703
8	2.332383	0.884561	0.130882
6	2.737606	2.086292	0.771863
1	2.065786	2.905107	0.487672
1	2.660115	1.973435	1.859401
6	4.160731	2.367307	0.347517
1	4.226647	2.489916	-0.737656
1	4.521977	3.285430	0.819863
1	4.821701	1.546185	0.640399
6	-2.591674	-1.703573	0.787326
1	-2.412786	-2.759233	1.021579
1	-3.087245	-1.671400	-0.190328
6	-3.433598	-1.035915	1.849899
1	-4.397082	-1.545922	1.941976
1	-2.932522	-1.069978	2.821849
1	-3.620490	0.010602	1.592510
6	-1.905606	1.470006	-1.246855
1	-1.346677	1.350031	-0.318769
1	-1.486139	2.260742	-1.867391
1	-1.937538	0.530528	-1.795699
17	-3.594638	1.928677	-0.839876
6	1.750483	-1.270749	-1.286558
1	2.167584	-0.497566	-1.941946
6	2.880146	-1.933172	-0.630482
7	3.763213	-2.459160	-0.088642
1	1.249362	-2.017018	-1.912104
30
149: R-SN2-c-CH2F (Minima)
6	-0.798362	-0.896104	0.322501
6	0.490974	-1.494719	0.165271
8	0.903720	-2.469747	0.805995
8	1.303638	-0.909125	-0.761630
6	-1.243765	0.238910	-0.416149
8	-0.616051	0.975519	-1.183542
8	-2.572097	0.517372	-0.166213
6	-3.076384	1.695292	-0.779449
1	-2.474139	2.560986	-0.478881
1	-2.993903	1.614317	-1.869706
6	-4.516884	1.850350	-0.347932
1	-4.589729	1.940894	0.739995
1	-4.951569	2.748053	-0.797254
1	-5.112213	0.987344	-0.660458
6	2.610622	-1.461341	-0.862557
1	2.549484	-2.524789	-1.121432
1	3.117614	-1.397473	0.107638
6	3.351201	-0.675625	-1.920230
1	4.364614	-1.069428	-2.042065
1	2.838786	-0.741706	-2.884635
1	3.422708	0.378757	-1.637900
6	1.566801	1.528504	1.300423
1	1.024467	1.369126	0.368552
1	1.058332	2.246118	1.942867
1	1.711595	0.584228	1.822032
17	3.188704	2.195666	0.907262
6	-1.715954	-1.585196	1.248706
1	-2.411169	-0.889958	1.724966
1	-1.142321	-2.120783	2.009837
9	-2.531522	-2.569397	0.614735
31
150: R-SN2-c-CHFCN (Minima)
6	0.566123	-0.617937	0.359291
6	-0.819177	-0.903428	0.587892
8	-1.387739	-1.921531	0.182820
8	-1.501970	0.029309	1.297032
6	1.209367	0.607592	0.721490
8	0.741103	1.566377	1.331757
8	2.517611	0.649825	0.297115
6	3.222753	1.848947	0.598459
1	2.696303	2.705281	0.162082
1	3.243621	2.003132	1.683135
6	4.616774	1.709631	0.032513
1	4.584306	1.562978	-1.051051
1	5.197877	2.612826	0.239690
1	5.136110	0.857062	0.479876
6	-2.887028	-0.248842	1.494637
1	-2.997955	-1.137279	2.127578
1	-3.356835	-0.472656	0.532099
6	-3.501754	0.970447	2.140623
1	-4.566770	0.801631	2.324337
1	-3.019220	1.193819	3.096594
1	-3.399056	1.844444	1.490603
6	-0.934139	1.564897	-1.785670
1	-0.794442	1.831750	-0.739036
1	-0.625361	2.374572	-2.445316
1	-0.391886	0.646716	-2.004728
17	-2.681404	1.262212	-2.058157
6	1.265473	-1.558256	-0.526204
9	0.856476	-1.470781	-1.890318
1	2.337270	-1.346574	-0.520126
6	1.110677	-2.974981	-0.158858
7	1.112167	-4.096933	0.138709
27
151: R-SN2-c-F (Minima)
6	0.475745	-0.148175	-0.640159
6	-0.698937	-0.926075	-0.688675
8	-1.743228	-0.599836	-1.275877
8	-0.618994	-2.114507	-0.019000
6	1.687792	-0.392913	0.043489
8	1.993050	-1.377794	0.722168
8	2.578323	0.644164	-0.126002
6	3.824220	0.475011	0.536831
1	3.663517	0.371059	1.616756
1	4.307129	-0.449025	0.197451
6	4.673316	1.686178	0.224546
1	4.188988	2.602460	0.574976
1	5.646250	1.602168	0.717557
1	4.840923	1.777595	-0.852686
6	-1.808701	-2.895387	-0.035979
1	-2.083245	-3.138800	-1.069086
1	-2.640100	-2.320466	0.388543
6	-1.536996	-4.145427	0.768973
1	-2.425778	-4.782864	0.786536
1	-0.712186	-4.717467	0.333956
1	-1.273325	-3.894229	1.800504
6	-1.870297	2.417856	-0.049755
1	-1.108125	2.344840	0.723926
1	-1.635329	3.228676	-0.737294
1	-1.967206	1.468444	-0.576961
17	-3.435563	2.803536	0.746417
9	0.383666	1.044987	-1.328799
27
152: R-SN2-c-H (Minima)
6	-0.848916	-1.269831	0.716670
6	0.512051	-1.654827	0.671958
8	1.082153	-2.376923	1.502403
8	1.219911	-1.168547	-0.399225
6	-1.523324	-0.396173	-0.162519
8	-1.100073	0.269435	-1.117118
8	-2.865342	-0.306968	0.175091
6	-3.630234	0.598777	-0.604179
1	-3.206022	1.608233	-0.533726
1	-3.591413	0.314231	-1.662820
6	-5.049100	0.565267	-0.081783
1	-5.083908	0.862685	0.970621
1	-5.680297	1.251950	-0.653590
1	-5.471677	-0.440415	-0.166767
6	2.602589	-1.491332	-0.412711
1	2.736360	-2.579705	-0.418850
1	3.084959	-1.117625	0.499054
6	3.203974	-0.856248	-1.646009
1	4.272491	-1.083846	-1.706302
1	2.721080	-1.233148	-2.552690
1	3.084004	0.230757	-1.617808
6	1.055578	1.721863	0.988205
1	0.497697	1.256851	0.175399
1	0.442999	2.433904	1.539639
1	1.455952	0.962683	1.657420
17	2.443137	2.623122	0.284473
1	-1.424445	-1.700575	1.527380
30
153: R-SN2-c-Me (Minima)
6	-0.826167	-1.190498	0.428787
6	0.531430	-1.603516	0.335379
8	1.086037	-2.439770	1.067001
8	1.262679	-1.009911	-0.663387
6	-1.394023	-0.164790	-0.367840
8	-0.879824	0.583777	-1.212128
8	-2.742970	-0.012466	-0.084409
6	-3.398302	1.034836	-0.780422
1	-2.884952	1.986834	-0.598330
1	-3.354976	0.856087	-1.862059
6	-4.828639	1.080962	-0.291169
1	-4.864502	1.271358	0.785789
1	-5.378892	1.878262	-0.799598
1	-5.338651	0.132969	-0.487290
6	2.635898	-1.366045	-0.704056
1	2.742974	-2.450030	-0.830568
1	3.120042	-1.108880	0.246373
6	3.263885	-0.612702	-1.854931
1	4.326460	-0.860998	-1.935483
1	2.778133	-0.871499	-2.800662
1	3.172970	0.467122	-1.705058
6	1.212634	1.589062	1.178097
1	0.672662	1.299009	0.276422
1	0.614786	2.241345	1.813304
1	1.532879	0.706880	1.729247
17	2.685742	2.498851	0.691216
6	-1.679891	-1.892265	1.452251
1	-2.112568	-1.203467	2.190296
1	-1.065041	-2.618717	1.988663
1	-2.527275	-2.430037	1.005092
32
154: R-SN2-c-NHMe (Minima)
6	0.646574	0.202795	0.628206
6	1.984815	0.624619	0.419026
8	2.455965	1.684619	0.872344
8	2.764545	-0.183434	-0.362280
6	0.063984	-0.978692	0.099121
8	0.571465	-1.861138	-0.602399
8	-1.259048	-1.103533	0.486237
6	-1.937730	-2.233660	-0.035906
1	-1.929128	-2.204300	-1.132943
1	-1.420595	-3.154798	0.258927
6	-3.352062	-2.200949	0.498151
1	-3.860195	-1.282383	0.189711
1	-3.921008	-3.055073	0.118655
1	-3.355876	-2.245202	1.591615
6	4.084012	0.290666	-0.593760
1	4.613781	0.412579	0.358759
1	4.051401	1.279319	-1.067052
6	4.777339	-0.718863	-1.480430
1	5.802425	-0.398718	-1.689051
1	4.815255	-1.700006	-0.997789
1	4.250183	-0.826820	-2.433044
6	-1.907951	1.494605	-1.338801
1	-1.625155	0.644624	-1.957616
1	-1.504607	1.385733	-0.326869
1	-1.591164	2.427395	-1.803982
17	-3.704218	1.521601	-1.234921
7	-0.161464	1.104890	1.407788
1	0.348078	1.984695	1.396762
6	-0.312844	0.698931	2.799609
1	-0.912455	-0.215026	2.842118
1	0.645187	0.499891	3.309231
1	-0.844408	1.477820	3.359208
31
155: R-SN2-c-OMe (Minima)
6	-0.521492	-1.084266	0.253287
6	0.876399	-1.332019	0.213653
8	1.513443	-1.945223	1.079811
8	1.522493	-0.827291	-0.886557
6	-1.272757	-0.320271	-0.673371
8	-0.899925	0.214883	-1.725554
8	-2.590652	-0.194880	-0.277060
6	-3.402159	0.592400	-1.134623
1	-2.954799	1.584354	-1.270889
1	-3.458106	0.132637	-2.129254
6	-4.771385	0.689017	-0.500279
1	-4.710480	1.161900	0.484590
1	-5.439289	1.286475	-1.127867
1	-5.214099	-0.303745	-0.375651
6	2.930540	-1.022382	-0.901065
1	3.160627	-2.093229	-0.968107
1	3.367162	-0.656784	0.034222
6	3.477839	-0.269947	-2.092468
1	4.561451	-0.404931	-2.160225
1	3.028135	-0.628941	-3.023055
1	3.270367	0.800684	-2.002304
6	0.791240	2.299909	0.138878
1	0.765788	1.458520	-0.552644
1	0.923058	3.246727	-0.383276
1	-0.115940	2.319751	0.740802
17	2.185223	2.085042	1.248774
8	-1.178865	-1.599193	1.371441
6	-1.105513	-0.724689	2.475044
1	-1.613271	-1.206101	3.318281
1	-0.062400	-0.526559	2.754623
1	-1.605236	0.230653	2.260601
30
156: TS-SN2-c-CF3 (TS, IF = 550.05i cm**-1)
6	0.130266	-0.180672	0.453563
6	-1.103262	-0.870696	0.806271
8	-1.539364	-1.002953	1.943506
8	-1.784695	-1.335428	-0.262104
6	-3.010469	-2.007567	0.038292
6	-3.621384	-2.431560	-1.275713
1	-3.669712	-1.331027	0.592141
1	-2.805773	-2.866638	0.686169
1	-4.565094	-2.954308	-1.096606
1	-3.823899	-1.563006	-1.908820
1	-2.951579	-3.105187	-1.817601
6	0.849934	-0.560842	-0.760238
8	0.350646	-0.817327	-1.845360
8	2.191763	-0.580633	-0.584898
6	2.966560	-0.831819	-1.760839
6	4.421736	-0.738619	-1.369648
1	2.704012	-0.098032	-2.530198
1	2.715316	-1.822244	-2.154692
1	5.054360	-0.925613	-2.241825
1	4.657098	0.255660	-0.979812
1	4.667409	-1.478004	-0.602145
6	-0.816624	1.720278	-0.342150
1	-1.348700	1.785390	0.593640
1	-1.171512	1.070211	-1.126182
1	0.181179	2.126050	-0.395691
17	-1.761245	3.522312	-1.176479
6	0.915341	0.330763	1.611808
9	1.582695	-0.618543	2.316532
9	0.141242	0.976699	2.510160
9	1.849249	1.235465	1.236033
31
157: TS-SN2-c-CH2CN (TS, IF = 555.47i cm**-1)
6	-0.135461	-0.412513	-0.460979
6	1.181731	-1.007315	-0.514825
8	1.675641	-1.480991	-1.537619
8	1.885275	-0.936302	0.635176
6	3.213077	-1.462335	0.577366
6	3.831625	-1.266109	1.940818
1	3.778446	-0.941166	-0.202459
1	3.174633	-2.521232	0.299581
1	4.852923	-1.657123	1.947648
1	3.867464	-0.204658	2.202297
1	3.256507	-1.791169	2.708760
6	-0.859362	-0.204993	0.772812
8	-0.422814	-0.154815	1.915257
8	-2.182608	0.019016	0.519005
6	-2.987900	0.324282	1.657376
6	-4.390370	0.582852	1.160829
1	-2.572588	1.196572	2.173350
1	-2.956883	-0.514973	2.360604
1	-5.048034	0.817665	2.002441
1	-4.407318	1.426677	0.465027
1	-4.789361	-0.296395	0.646939
6	0.579893	1.752951	-0.627878
1	1.076215	1.437866	-1.532916
1	1.049338	1.576721	0.327183
1	-0.467645	2.009391	-0.666739
17	1.256953	3.824832	-0.784128
6	-0.928480	-0.568667	-1.738669
1	-0.246441	-0.516853	-2.592711
6	-1.626595	-1.852381	-1.813323
7	-2.167370	-2.879352	-1.848554
1	-1.676763	0.222104	-1.844659
30
158: TS-SN2-c-CH2F (TS, IF = 545.44i cm**-1)
6	0.081531	-0.524004	0.643032
6	-1.342241	-0.795730	0.683766
8	-1.987371	-0.943032	1.720281
8	-1.960161	-0.777492	-0.519394
6	-3.377198	-0.953437	-0.485276
6	-3.874745	-0.861886	-1.908238
1	-3.826658	-0.182683	0.149976
1	-3.615298	-1.923846	-0.036048
1	-4.960163	-0.993328	-1.934565
1	-3.635719	0.113681	-2.341384
1	-3.418749	-1.636420	-2.531454
6	0.870666	-0.708773	-0.558287
8	0.489291	-0.929693	-1.700029
8	2.201527	-0.537096	-0.297978
6	3.064639	-0.610727	-1.431088
6	4.469144	-0.337221	-0.947593
1	2.746300	0.121156	-2.181390
1	2.982225	-1.602025	-1.890401
1	5.169599	-0.383390	-1.786265
1	4.538098	0.656916	-0.496393
1	4.776162	-1.076341	-0.202070
6	-0.123873	1.752872	0.402966
1	-0.656504	1.728769	1.341037
1	-0.650107	1.512596	-0.507420
1	0.954908	1.766012	0.406092
17	-0.316990	3.918213	0.159555
6	0.766144	-0.590218	1.958221
1	0.101127	-0.220424	2.742953
1	1.694340	-0.014413	1.955547
9	1.115400	-1.911404	2.314589
31
159: TS-SN2-c-CHFCN (TS, IF = 561.77i cm**-1)
6	-0.052836	-0.381682	-0.427904
6	1.249514	-0.992726	-0.652369
8	1.682877	-1.296173	-1.761585
8	1.993318	-1.136058	0.456867
6	3.307822	-1.668163	0.255028
6	3.980650	-1.718645	1.605195
1	3.852212	-1.028529	-0.447112
1	3.229964	-2.662002	-0.197694
1	4.992293	-2.120579	1.501367
1	4.050505	-0.718753	2.042641
1	3.424260	-2.359776	2.294521
6	-0.696142	-0.355560	0.877674
8	-0.185363	-0.508580	1.975486
8	-2.011737	-0.049511	0.743550
6	-2.766397	0.023299	1.955425
6	-4.196348	0.321184	1.574178
1	-2.343711	0.804849	2.595583
1	-2.678474	-0.925956	2.494058
1	-4.816752	0.384878	2.472344
1	-4.266225	1.272169	1.038691
1	-4.597967	-0.467584	0.931828
6	0.746660	1.717125	-0.332926
1	1.232064	1.546511	-1.281364
1	1.231732	1.409175	0.579841
1	-0.278121	2.048207	-0.322414
17	1.549994	3.800278	-0.184762
6	-0.912942	-0.368207	-1.652432
9	-1.563393	0.846895	-1.871078
1	-0.260120	-0.563885	-2.510066
6	-1.955094	-1.411504	-1.652247
7	-2.730444	-2.273380	-1.689120
27
160: TS-SN2-c-F (TS, IF = 566.34i cm**-1)
6	0.114242	-0.424953	0.832322
6	-1.290449	-0.708982	0.942026
8	-1.926279	-0.627001	1.989479
8	-1.884309	-0.978642	-0.244209
6	-3.300077	-1.164209	-0.186333
6	-3.780901	-1.388316	-1.600078
1	-3.765940	-0.281313	0.264224
1	-3.532015	-2.019351	0.458126
1	-4.864173	-1.538342	-1.606986
1	-3.548582	-0.525510	-2.230896
1	-3.308110	-2.272386	-2.037149
6	0.996184	-0.848757	-0.219025
8	0.679943	-1.174357	-1.358479
8	2.298565	-0.759643	0.166837
6	3.252153	-1.053920	-0.854879
6	4.626079	-0.835726	-0.267230
1	3.073964	-0.404066	-1.718431
1	3.118726	-2.087273	-1.193876
1	5.391924	-1.051830	-1.017508
1	4.748790	0.200437	0.060939
1	4.792086	-1.491805	0.592026
6	-0.103168	1.752856	0.127757
1	-0.725972	1.834515	1.005707
1	-0.519153	1.347962	-0.782257
1	0.967916	1.762598	0.261736
17	-0.270567	3.818075	-0.448691
9	0.704716	-0.225746	2.055080
27
161: TS-SN2-c-H (TS, IF = 550.40i cm**-1)
6	0.075134	-0.447304	1.017506
6	-1.354152	-0.541420	1.067426
8	-2.034202	-0.265187	2.056802
8	-1.942992	-0.888967	-0.106536
6	-3.368800	-0.918270	-0.092722
6	-3.825559	-1.278103	-1.487100
1	-3.754348	0.059182	0.217414
1	-3.715917	-1.650761	0.644922
1	-4.917951	-1.315489	-1.526698
1	-3.480188	-0.535922	-2.212741
1	-3.436761	-2.256297	-1.784603
6	0.925539	-0.994641	0.001724
8	0.639367	-1.439690	-1.105105
8	2.237467	-0.906845	0.397793
6	3.197531	-1.339583	-0.561344
6	4.568321	-1.085165	0.021015
1	3.052473	-0.794158	-1.500511
1	3.047551	-2.403225	-0.780601
1	5.341564	-1.404829	-0.683439
1	4.710889	-0.020479	0.228114
1	4.704670	-1.638397	0.954827
6	0.156018	1.740791	0.251508
1	-0.463622	1.950220	1.109143
1	-0.301410	1.343838	-0.641075
1	1.221039	1.637184	0.386578
17	0.235949	3.792933	-0.449537
1	0.539568	-0.263052	1.979094
30
162: TS-SN2-c-Me (TS, IF = 542.27i cm**-1)
6	0.134247	-0.492722	0.924721
6	-1.288286	-0.726159	0.945821
8	-1.991801	-0.654323	1.956195
8	-1.856348	-0.959300	-0.266887
6	-3.273608	-1.112706	-0.257333
6	-3.713556	-1.311602	-1.688922
1	-3.738416	-0.225538	0.186765
1	-3.549417	-1.968207	0.369820
1	-4.799263	-1.436103	-1.734817
1	-3.439828	-0.448440	-2.302740
1	-3.246560	-2.201638	-2.120435
6	0.958952	-0.858760	-0.198406
8	0.630044	-1.176215	-1.338276
8	2.289278	-0.751161	0.122487
6	3.197184	-0.995792	-0.946944
6	4.593007	-0.753596	-0.421654
1	2.963083	-0.333352	-1.787791
1	3.076814	-2.024283	-1.306525
1	5.328335	-0.930557	-1.211847
1	4.703573	0.277737	-0.073860
1	4.817902	-1.423850	0.413126
6	-0.097809	1.707914	0.193152
1	-0.694179	1.822489	1.085239
1	-0.543702	1.272628	-0.687720
1	0.977187	1.729286	0.285482
17	-0.293163	3.761689	-0.454640
6	0.778531	-0.292567	2.272179
1	0.046417	0.127496	2.965614
1	1.633657	0.386734	2.211483
1	1.146819	-1.229177	2.713241
32
163: TS-SN2-c-NHMe (TS, IF = 542.65i cm**-1)
6	-0.097196	-0.491073	0.627439
6	-0.900683	-0.618946	-0.561870
8	-0.520983	-0.756045	-1.722189
8	-2.234276	-0.511762	-0.279405
6	-3.099327	-0.565974	-1.410285
6	-4.515547	-0.427697	-0.902893
1	-2.954152	-1.513360	-1.941602
1	-2.842573	0.237477	-2.109874
1	-5.219653	-0.462832	-1.739187
1	-4.762343	-1.238878	-0.211609
1	-4.650464	0.523196	-0.379290
6	1.315455	-0.785999	0.671561
8	1.950326	-0.854586	1.729044
8	1.946197	-0.876128	-0.523370
6	3.363043	-1.036647	-0.453369
6	3.880556	-1.083723	-1.871577
1	3.603691	-1.954905	0.093722
1	3.799868	-0.202872	0.107373
1	4.967401	-1.206335	-1.870426
1	3.440310	-1.921839	-2.419455
1	3.638909	-0.159521	-2.404470
6	0.201958	1.785415	0.330620
1	-0.848831	1.788883	0.576093
1	0.517625	1.554919	-0.675343
1	0.914594	1.692731	1.136564
17	0.396809	3.929760	0.133051
7	-0.758840	-0.470639	1.899195
1	-0.072404	-0.125485	2.563866
6	-1.177503	-1.793932	2.349305
1	-0.365623	-2.539240	2.344255
1	-1.575616	-1.727371	3.367934
1	-1.979265	-2.156393	1.698994
31
164: TS-SN2-c-OMe (TS, IF = 550.35i cm**-1)
6	0.094978	-0.425162	0.618718
6	-1.306909	-0.753887	0.709111
8	-1.926606	-0.829438	1.769375
8	-1.934206	-0.897742	-0.484259
6	-3.338834	-1.139736	-0.406483
6	-3.860992	-1.211408	-1.821937
1	-3.819394	-0.335129	0.160695
1	-3.522021	-2.073080	0.137792
1	-4.938473	-1.399051	-1.815282
1	-3.678359	-0.271726	-2.351255
1	-3.374273	-2.018829	-2.376533
6	0.912158	-0.638473	-0.550812
8	0.544786	-0.817172	-1.708136
8	2.240015	-0.537010	-0.244363
6	3.128377	-0.671317	-1.351289
6	4.535561	-0.526276	-0.821695
1	2.899273	0.093795	-2.101374
1	2.977357	-1.646126	-1.828622
1	5.255957	-0.622526	-1.639050
1	4.676179	0.451857	-0.352665
1	4.753594	-1.298883	-0.078568
6	-0.209712	1.826274	0.249302
1	-0.791870	1.755554	1.155365
1	-0.658547	1.551823	-0.693087
1	0.865772	1.842540	0.338583
17	-0.445917	3.952149	-0.001939
8	0.739525	-0.302848	1.842873
6	1.068696	-1.549630	2.424878
1	1.760598	-2.113382	1.786019
1	1.558222	-1.343039	3.381282
1	0.168520	-2.148953	2.606983
22
165: P-SN2-d-F (Minima)
6	1.035540	-0.696321	0.064727
6	1.035414	0.696386	0.064864
6	2.220977	1.412331	-0.025554
6	3.414541	0.697916	-0.094726
6	3.414660	-0.697439	-0.094901
6	2.221222	-1.412059	-0.025845
6	-1.539993	-0.000124	-0.385845
1	2.212223	2.496512	-0.051258
1	4.353536	1.236503	-0.163128
1	4.353739	-1.235862	-0.163433
1	2.212642	-2.496239	-0.051741
16	-0.558062	-1.467243	0.172325
16	-0.558274	1.467172	0.172279
8	-0.669521	-2.531002	-0.819730
8	-0.904516	-1.720638	1.569567
8	-0.669991	2.530701	-0.820008
8	-0.905030	1.720734	1.569408
6	-2.942555	-0.000188	0.136763
1	-2.947904	0.000262	1.226254
1	-3.460628	-0.888761	-0.231702
1	-3.461037	0.887866	-0.232358
9	-1.485285	-0.000058	-1.741898
23
166: R-SN2-d-F (Minima)
6	-1.692206	-0.695053	-0.274524
6	-1.692164	0.695091	-0.274487
6	-2.778221	1.410895	-0.759430
6	-3.874636	0.698315	-1.241473
6	-3.874680	-0.698084	-1.241509
6	-2.778311	-1.410760	-0.759505
6	0.491259	-0.000076	1.256492
1	-2.778182	2.496027	-0.746078
1	-4.741179	1.235794	-1.613214
1	-4.741255	-1.235491	-1.613280
1	-2.778345	-2.495893	-0.746215
16	-0.163671	-1.393049	0.366603
16	-0.163593	1.392976	0.366667
8	-0.481199	-2.487635	1.292186
8	0.682806	-1.692937	-0.799576
8	-0.481057	2.487537	1.292302
8	0.682901	1.692873	-0.799496
6	3.490688	0.000109	-0.083207
1	2.921471	-0.887499	-0.350814
1	3.729967	0.000011	0.978166
1	2.921684	0.887884	-0.350709
17	5.036094	-0.000017	-1.008600
9	-0.209946	-0.000079	2.470950
18
167: d-F- (Minima)
6	0.829454	-0.695149	0.031384
6	0.829454	0.695149	0.031384
6	2.014993	1.410770	-0.062995
6	3.208615	0.698149	-0.164608
6	3.208615	-0.698149	-0.164608
6	2.014993	-1.410770	-0.062996
6	-1.814862	-0.000000	-0.294983
1	2.008256	2.495928	-0.075924
1	4.147308	1.235677	-0.253895
1	4.147308	-1.235677	-0.253896
1	2.008256	-2.495928	-0.075925
16	-0.822341	-1.388942	0.194871
16	-0.822341	1.388942	0.194871
8	-0.976069	-2.493990	-0.759628
8	-1.026123	-1.669540	1.624216
8	-0.976068	2.493989	-0.759629
8	-1.026123	1.669541	1.624215
9	-1.745411	-0.000000	-1.698343
23
168: TS-SN2-d-F (TS, IF = 509.45i cm**-1)
6	-1.760877	-0.695325	-0.122593
6	-1.761055	0.695141	-0.122658
6	-2.942127	1.411100	-0.263576
6	-4.130973	0.697705	-0.400993
6	-4.130794	-0.698533	-0.400921
6	-2.941763	-1.411606	-0.263436
6	0.780518	0.000250	0.649737
1	-2.938465	2.496028	-0.250198
1	-5.068290	1.235350	-0.500621
1	-5.067972	-1.236431	-0.500487
1	-2.937820	-2.496531	-0.249941
16	-0.127739	-1.412661	0.044302
16	-0.128090	1.412875	0.044163
8	-0.154251	-2.472289	1.056784
8	0.350878	-1.735093	-1.306729
8	-0.154798	2.472611	1.056523
8	0.350394	1.735264	-1.306920
6	2.986317	0.000090	-0.005785
1	2.736500	-0.922367	-0.505972
1	3.119012	-0.000455	1.064750
1	2.736881	0.923131	-0.505075
17	5.054072	-0.000139	-0.506932
9	0.651213	0.000369	2.026004
22
169: P-SN2-d-H (Minima)
6	-0.936751	0.695509	0.002253
6	-0.936785	-0.695362	0.002240
6	-2.125464	-1.412275	0.008869
6	-3.320558	-0.697817	0.032990
6	-3.320529	0.698026	0.032994
6	-2.125418	1.412448	0.008880
6	1.597243	-0.000073	-0.584992
1	-2.118767	-2.496620	-0.014771
1	-4.262424	-1.235852	0.039688
1	-4.262371	1.236104	0.039705
1	-2.118707	2.496795	-0.014743
16	0.666277	1.456845	-0.010230
16	0.666139	-1.456925	-0.010229
8	0.711434	2.507067	-1.025979
8	1.081070	1.765544	1.358304
8	0.711123	-2.507136	-1.025990
8	1.080948	-1.765697	1.358298
6	3.021631	-0.000001	-0.080724
1	3.044051	0.000177	1.009582
1	3.542881	0.884121	-0.454348
1	3.542878	-0.884247	-0.454020
1	1.516978	-0.000161	-1.675868
23
170: R-SN2-d-H (Minima)
6	-1.636137	-0.694404	-0.149988
6	-1.636158	0.694378	-0.150007
6	-2.655638	1.410078	-0.762954
6	-3.696086	0.698085	-1.357680
6	-3.696065	-0.698204	-1.357661
6	-2.655597	-1.410150	-0.762916
6	0.400736	0.000039	1.448647
1	-2.650861	2.495520	-0.761968
1	-4.516060	1.235837	-1.823126
1	-4.516024	-1.235992	-1.823093
1	-2.650788	-2.495592	-0.761900
16	-0.183136	-1.395030	0.647275
16	-0.183177	1.395070	0.647236
8	-0.585514	-2.422600	1.625168
8	0.674668	-1.855002	-0.464092
8	-0.585586	2.422652	1.625102
8	0.674612	1.855038	-0.464142
6	3.415970	0.000034	0.006115
1	2.817145	-0.887528	-0.189645
1	3.788433	0.000046	1.028964
1	2.817193	0.887621	-0.189682
17	4.835730	-0.000026	-1.102347
1	0.092985	0.000050	2.490541
18
171: d-H- (Minima)
6	0.699478	-0.694354	-0.037260
6	0.699474	0.694357	-0.037259
6	1.888694	1.410031	-0.009497
6	3.087278	0.698154	-0.007414
6	3.087281	-0.698140	-0.007416
6	1.888702	-1.410023	-0.009500
6	-1.861438	-0.000004	-0.433717
1	1.883982	2.495494	-0.009362
1	4.030149	1.235979	-0.009382
1	4.030155	-1.235960	-0.009386
1	1.883994	-2.495486	-0.009368
16	-0.958573	-1.393018	-0.012292
16	-0.958580	1.393014	-0.012293
8	-1.084058	-2.427655	-1.055486
8	-1.166250	-1.838584	1.379260
8	-1.084070	2.427648	-1.055489
8	-1.166262	1.838581	1.379258
1	-2.085518	-0.000005	-1.497099
23
172: TS-SN2-d-H (TS, IF = 541.08i cm**-1)
6	1.665496	0.694128	-0.057761
6	1.665518	-0.694106	-0.057763
6	2.813956	-1.411003	-0.366617
6	3.973868	-0.698206	-0.662107
6	3.973845	0.698305	-0.662106
6	2.813910	1.411064	-0.366613
6	-0.745851	-0.000030	0.911704
1	2.810083	-2.496145	-0.362006
1	4.888330	-1.235995	-0.890625
1	4.888289	1.236125	-0.890624
1	2.810001	2.496206	-0.362001
16	0.072082	1.415683	0.325017
16	0.072125	-1.415716	0.325000
8	0.211749	2.411271	1.398774
8	-0.488119	1.888771	-0.952984
8	0.211818	-2.411314	1.398744
8	-0.488052	-1.888801	-0.953015
6	-2.892076	-0.000015	0.121253
1	-2.610075	0.925350	-0.355997
1	-3.174170	0.000178	1.161162
1	-2.610225	-0.925612	-0.355640
17	-4.927155	0.000012	-0.625674
1	-0.739078	-0.000035	1.999821
23
173: P-SN2-e-F (Minima)
6	3.600529	0.418832	-0.194187
6	2.979850	-0.348119	-1.179890
6	1.690533	-0.826901	-0.980704
6	1.050004	-0.520742	0.219907
6	1.652603	0.244944	1.217150
6	2.943557	0.713003	0.999575
1	4.607772	0.789046	-0.357560
1	3.501251	-0.575450	-2.103725
1	1.192626	-1.431569	-1.730548
1	1.120511	0.456846	2.138316
1	3.436174	1.305958	1.762921
16	-0.605265	-1.075160	0.465386
8	-0.970840	-0.947436	1.873760
8	-0.832012	-2.323611	-0.260770
6	-1.612988	0.177703	-0.488999
6	-3.078033	0.003558	-0.224244
1	-3.362693	-1.012993	-0.502186
1	-3.636522	0.713215	-0.838793
1	-3.294675	0.173915	0.829378
7	-1.132100	1.563207	-0.094910
8	-0.479087	2.175679	-0.909806
8	-1.429427	1.927032	1.026594
9	-1.291215	0.001573	-1.781054
24
174: R-SN2-e-F (Minima)
6	-4.025279	1.643021	0.508051
6	-4.127795	0.256306	0.398017
6	-3.047423	-0.487487	-0.063720
6	-1.871958	0.175501	-0.416512
6	-1.755172	1.560327	-0.311156
6	-2.844211	2.292201	0.153144
1	-4.871551	2.219946	0.868773
1	-5.051797	-0.245636	0.667806
1	-3.110043	-1.565809	-0.166404
1	-0.826926	2.041249	-0.593423
1	-2.770278	3.372200	0.235908
16	-0.482470	-0.789169	-0.959920
8	0.331140	0.069191	-1.830856
8	-1.008772	-2.048594	-1.508505
6	0.428392	-1.261353	0.441130
6	3.581815	-0.152544	-0.309504
1	4.176688	-0.901626	-0.829662
1	3.424021	-0.437184	0.729605
1	2.626714	0.009777	-0.806271
17	4.498189	1.390548	-0.329218
7	0.870965	-0.346766	1.334231
8	1.298813	-0.736184	2.443322
8	0.897026	0.862131	0.991200
9	0.153428	-2.489595	0.927943
19
175: e-F- (Minima)
6	-3.447004	0.706149	-0.454358
6	-2.798752	1.087498	0.718873
6	-1.557579	0.545749	1.041192
6	-0.983600	-0.383055	0.174864
6	-1.620528	-0.771662	-1.003974
6	-2.860352	-0.223395	-1.313212
1	-4.415279	1.131984	-0.699847
1	-3.261038	1.807948	1.386733
1	-1.035286	0.824649	1.948109
1	-1.151797	-1.503033	-1.654074
1	-3.371291	-0.524386	-2.222584
16	0.630988	-1.038945	0.524337
8	0.726959	-2.343456	-0.149419
8	0.821782	-0.985569	1.978005
6	1.799924	-0.032294	-0.284572
7	1.766508	1.320033	-0.114726
8	1.242445	1.779691	0.928228
8	2.303503	2.050392	-0.971459
9	2.091461	-0.437408	-1.544487
24
176: TS-SN2-e-F (TS, IF = 580.81i cm**-1)
6	-4.477713	0.365053	-0.087081
6	-3.914653	-0.241314	1.035765
6	-2.596887	-0.683276	1.001218
6	-1.862968	-0.512831	-0.172689
6	-2.408838	0.095769	-1.301040
6	-3.729322	0.531840	-1.250985
1	-5.507448	0.707756	-0.054587
1	-4.503792	-0.373578	1.937701
1	-2.143260	-1.165873	1.860444
1	-1.805115	0.213064	-2.193152
1	-4.174199	1.001823	-2.122417
16	-0.162927	-1.014415	-0.187514
8	0.267885	-1.167943	-1.578786
8	-0.009989	-2.144699	0.737247
6	0.767071	0.297079	0.571760
6	2.903826	-0.006362	0.069564
1	2.784040	-0.976079	0.529464
1	3.027293	0.856486	0.707964
1	2.615745	0.128407	-0.961894
17	4.997899	-0.243415	-0.333700
7	0.513838	1.597321	0.110508
8	0.664825	2.534330	0.900046
8	0.260447	1.744910	-1.094649
9	0.689330	0.220767	1.920678
23
177: P-SN2-e-H (Minima)
6	3.632459	0.502255	-0.246621
6	3.102451	-0.501552	-1.056721
6	1.804924	-0.953642	-0.845734
6	1.060799	-0.378071	0.182723
6	1.573666	0.623197	1.004132
6	2.874704	1.060578	0.781423
1	4.647111	0.849082	-0.415698
1	3.701835	-0.937441	-1.849139
1	1.380369	-1.744873	-1.454822
1	0.967083	1.037527	1.802054
1	3.296227	1.836757	1.411543
16	-0.590681	-0.944962	0.455967
8	-1.029973	-0.518659	1.785600
8	-0.689523	-2.347914	0.050603
6	-1.626539	-0.040648	-0.769026
6	-3.026592	-0.599023	-0.751545
1	-2.991620	-1.649462	-1.043524
1	-3.642722	-0.054210	-1.469577
1	-3.468958	-0.508309	0.241242
1	-1.122360	-0.129119	-1.732284
7	-1.584012	1.412266	-0.412688
8	-0.635980	2.047575	-0.841815
8	-2.469927	1.850876	0.294584
24
178: R-SN2-e-H (Minima)
6	4.041627	1.595302	-0.163595
6	4.174368	0.212373	-0.283054
6	3.080304	-0.614890	-0.050574
6	1.859850	-0.042864	0.304781
6	1.715030	1.337212	0.431880
6	2.816124	2.154956	0.194068
1	4.897471	2.238415	-0.346027
1	5.131727	-0.222579	-0.553545
1	3.163231	-1.693966	-0.128201
1	0.752459	1.748434	0.709666
1	2.717450	3.231933	0.291245
16	0.464261	-1.115834	0.583100
8	-0.352662	-0.467305	1.625961
8	1.008185	-2.456613	0.879203
6	-0.365921	-1.301674	-0.898802
6	-3.582521	-0.365970	0.318994
1	-4.264902	-1.125312	0.697754
1	-3.448697	-0.463733	-0.757508
1	-2.619197	-0.410063	0.826285
17	-4.312112	1.241313	0.643672
1	-0.384708	-2.277670	-1.356431
7	-1.000139	-0.268809	-1.496565
8	-1.662844	-0.488149	-2.538803
8	-0.930092	0.882136	-1.004047
19
179: e-H- (Minima)
6	3.353031	-0.887029	-0.248803
6	2.530232	-1.281841	0.804540
6	1.287855	-0.680381	0.986242
6	0.883779	0.317414	0.101863
6	1.698956	0.722033	-0.954353
6	2.939027	0.115417	-1.125532
1	4.321702	-1.358712	-0.385114
1	2.857437	-2.058806	1.488954
1	0.631845	-0.970323	1.797815
1	1.362118	1.510839	-1.619048
1	3.584529	0.427539	-1.940944
16	-0.713282	1.087897	0.292667
8	-0.629092	2.405959	-0.369575
8	-1.010183	1.069400	1.735323
6	-1.834567	0.205171	-0.645189
1	-2.231536	0.667658	-1.534585
7	-2.129602	-1.090205	-0.381093
8	-2.943770	-1.686326	-1.121758
8	-1.586486	-1.671259	0.589173
24
180: TS-SN2-e-H (TS, IF = 584.38i cm**-1)
6	4.504728	0.265804	-0.028630
6	3.939091	-0.482118	-1.060983
6	2.597977	-0.845525	-1.003360
6	1.839781	-0.453410	0.099053
6	2.391510	0.292502	1.138278
6	3.734745	0.650029	1.067667
1	5.552353	0.547080	-0.077707
1	4.544117	-0.786134	-1.909431
1	2.141517	-1.436228	-1.790837
1	1.773021	0.576285	1.981299
1	4.180884	1.227547	1.871352
16	0.117946	-0.896155	0.150695
8	-0.290219	-0.920398	1.561464
8	-0.049455	-2.121731	-0.649930
6	-0.773178	0.308422	-0.738904
6	-2.888932	-0.075697	-0.241893
1	-2.781189	-1.036889	-0.720057
1	-3.068137	0.802978	-0.843074
1	-2.611097	0.027821	0.795621
17	-5.017270	-0.376115	0.203922
1	-0.774454	0.145317	-1.809480
7	-0.654986	1.646532	-0.373783
8	-1.086984	2.492829	-1.170598
8	-0.203340	1.946662	0.740768
33
181: P-SN2-f-F (Minima)
6	1.592849	2.923048	0.212407
6	1.158315	2.288729	1.375738
6	-0.015422	1.544416	1.366260
6	-0.731659	1.448643	0.173343
6	-0.313832	2.076332	-0.997664
6	0.857885	2.824892	-0.967693
1	2.512835	3.499123	0.226335
1	1.735074	2.372286	2.290979
1	-0.367333	1.042195	2.260425
1	-0.897204	1.968932	-1.905608
1	1.200488	3.324875	-1.867716
16	-2.153898	0.399332	0.113962
8	-2.833434	0.578961	-1.170705
8	-2.906908	0.514658	1.366169
6	-1.396411	-1.309197	0.140943
6	-2.460745	-2.321473	-0.195451
1	-3.319175	-2.197610	0.468275
1	-2.045861	-3.323102	-0.057875
1	-2.769963	-2.199806	-1.233023
6	-0.221166	-1.305791	-0.845905
8	-0.515790	-1.279911	-2.028667
6	1.186703	-1.227042	-0.390197
6	1.667705	-1.766319	0.811032
6	2.076683	-0.583633	-1.263189
6	3.016167	-1.649713	1.129361
1	1.002378	-2.288886	1.484550
6	3.415741	-0.449044	-0.927820
1	1.691694	-0.176520	-2.192013
6	3.887617	-0.982899	0.271110
1	3.386668	-2.079380	2.054774
1	4.092611	0.070858	-1.598529
1	4.936196	-0.881516	0.534673
9	-0.996618	-1.455124	1.447037
34
182: R-SN2-f-F (Minima)
6	-4.991227	1.363860	-0.003538
6	-4.693409	0.598646	1.123257
6	-3.558424	-0.206424	1.139149
6	-2.732161	-0.239142	0.016806
6	-3.020548	0.518175	-1.118938
6	-4.156010	1.323031	-1.119375
1	-5.877410	1.991627	-0.012765
1	-5.347631	0.625423	1.989569
1	-3.311017	-0.816753	2.001406
1	-2.342327	0.484980	-1.962738
1	-4.392084	1.918705	-1.996304
16	-1.265071	-1.251180	0.060621
8	-1.142721	-1.857040	-1.278287
8	-1.415239	-2.161113	1.212925
6	0.076921	-0.225915	0.414567
6	2.223637	-2.354939	-0.367282
1	1.896053	-2.259787	0.665840
1	2.738218	-1.448884	-0.682770
1	1.373333	-2.557002	-1.015636
17	3.378112	-3.728248	-0.479212
6	0.506645	0.788956	-0.442646
8	-0.060740	1.018474	-1.544109
6	1.688045	1.642371	-0.061750
6	2.651958	1.301828	0.896340
6	1.844768	2.838171	-0.772202
6	3.736830	2.141836	1.135398
1	2.559532	0.377799	1.453107
6	2.920140	3.683324	-0.524788
1	1.102882	3.075243	-1.528099
6	3.873098	3.336860	0.432345
1	4.480813	1.858868	1.875029
1	3.019850	4.611404	-1.081132
1	4.718227	3.991488	0.625824
9	0.546978	-0.391157	1.693003
29
183: f-F- (Minima)
6	3.668247	2.345661	-0.788255
6	3.667475	1.224488	-1.617026
6	2.981333	0.075467	-1.235204
6	2.304079	0.059627	-0.016649
6	2.299976	1.174092	0.823564
6	2.985042	2.318816	0.427030
1	4.204567	3.240959	-1.088787
1	4.205351	1.243096	-2.560249
1	2.973959	-0.811621	-1.859904
1	1.745014	1.134336	1.752825
1	2.989336	3.192909	1.071693
16	1.390122	-1.400730	0.444539
8	1.589347	-1.572633	1.893681
8	1.855353	-2.479907	-0.448155
6	-0.271690	-1.122793	0.071159
6	-1.024266	-0.112472	0.680157
8	-0.588852	0.576472	1.640053
6	-2.417903	0.168658	0.182547
6	-3.208152	-0.732082	-0.542601
6	-2.960065	1.414195	0.519501
6	-4.502268	-0.386642	-0.923814
1	-2.814490	-1.706972	-0.803005
6	-4.246955	1.765115	0.128055
1	-2.343766	2.091288	1.102445
6	-5.024667	0.863188	-0.597011
1	-5.106808	-1.099699	-1.477708
1	-4.647149	2.740532	0.391171
1	-6.032729	1.130591	-0.901284
9	-0.640349	-1.696345	-1.121466
34
184: TS-SN2-f-F (TS, IF = 571.46i cm**-1)
6	4.598547	-1.551397	0.045195
6	4.187703	-0.969940	1.244367
6	3.160788	-0.031674	1.247605
6	2.559436	0.315691	0.038475
6	2.958389	-0.258223	-1.167382
6	3.987123	-1.195630	-1.155938
1	5.400975	-2.283059	0.047046
1	4.670486	-1.244320	2.177269
1	2.833401	0.440834	2.167716
1	2.461188	0.030027	-2.085398
1	4.313144	-1.648213	-2.087470
16	1.200439	1.462652	0.057525
8	1.147069	2.113002	-1.259670
8	1.363996	2.307727	1.252453
6	-0.268726	0.531746	0.315639
6	-1.884059	2.080952	-0.114581
1	-1.515579	2.477585	0.819455
1	-2.566689	1.245864	-0.086977
1	-1.358042	2.300794	-1.030336
17	-3.412831	3.577208	-0.376205
6	-0.559529	-0.556764	-0.574851
8	-0.062093	-0.608135	-1.712448
6	-1.556092	-1.600478	-0.165458
6	-2.440940	-1.481245	0.914358
6	-1.614827	-2.749309	-0.963821
6	-3.361659	-2.490884	1.181277
1	-2.415998	-0.602261	1.546454
6	-2.523914	-3.762336	-0.687943
1	-0.933292	-2.819167	-1.805481
6	-3.403245	-3.634358	0.387021
1	-4.049245	-2.382582	2.015006
1	-2.551969	-4.650908	-1.312022
1	-4.119338	-4.421997	0.602997
9	-0.442631	0.329421	1.666708
33
185: P-SN2-f-H (Minima)
6	2.633152	-3.057531	0.281099
6	2.458851	-2.321409	1.452080
6	2.173105	-0.961822	1.382918
6	2.059658	-0.364914	0.128553
6	2.233816	-1.085186	-1.050540
6	2.525511	-2.442435	-0.965391
1	2.858228	-4.117984	0.340637
1	2.551868	-2.803834	2.419715
1	2.053379	-0.367982	2.283124
1	2.136492	-0.583223	-2.005979
1	2.668148	-3.020450	-1.872797
16	1.680448	1.366247	0.043490
8	2.059389	1.878632	-1.276691
8	2.238105	2.012821	1.241023
6	-0.122171	1.458099	0.256852
6	-0.555958	2.906737	0.031408
1	-0.012962	3.574912	0.703210
1	-1.624952	3.004012	0.234768
1	-0.366669	3.200899	-1.003189
1	-0.259803	1.173705	1.303520
6	-0.877605	0.520637	-0.674961
8	-0.431920	0.251338	-1.777573
6	-2.188869	-0.007912	-0.220620
6	-2.758852	0.309076	1.018893
6	-2.877619	-0.858158	-1.096622
6	-3.996299	-0.217543	1.373176
1	-2.252462	0.968724	1.715617
6	-4.109083	-1.386546	-0.739074
1	-2.422749	-1.091255	-2.053671
6	-4.670461	-1.065767	0.497719
1	-4.433387	0.033770	2.334240
1	-4.634945	-2.047670	-1.420833
1	-5.634993	-1.477870	0.778783
34
186: R-SN2-f-H (Minima)
6	4.837192	-1.282703	-1.165658
6	4.903966	-1.046996	0.205906
6	3.853616	-0.402456	0.855395
6	2.744807	0.006482	0.118864
6	2.665343	-0.223676	-1.255868
6	3.717653	-0.875017	-1.891679
1	5.657187	-1.785588	-1.670080
1	5.775221	-1.363582	0.771889
1	3.882729	-0.204651	1.921864
1	1.768132	0.075584	-1.788829
1	3.666033	-1.063707	-2.960232
16	1.403374	0.842300	0.959538
8	1.180677	2.088520	0.192502
8	1.843656	0.998696	2.365187
6	0.042010	-0.179891	0.970682
6	-2.127215	2.370421	-0.210452
1	-2.744653	1.919404	0.564870
1	-1.999138	1.684213	-1.045279
1	-1.148125	2.643590	0.179812
17	-2.958822	3.850614	-0.797593
1	-0.141169	-0.616712	1.942760
6	-0.680652	-0.521465	-0.180103
8	-0.404395	-0.190252	-1.360684
6	-1.908353	-1.375537	0.026733
6	-2.603523	-1.451777	1.238567
6	-2.389990	-2.097148	-1.069580
6	-3.742108	-2.245000	1.353845
1	-2.268049	-0.868235	2.090797
6	-3.521783	-2.897434	-0.955917
1	-1.854065	-2.007439	-2.009388
6	-4.201633	-2.975128	0.258983
1	-4.276610	-2.287491	2.298787
1	-3.877852	-3.459447	-1.815084
1	-5.089121	-3.594944	0.350240
29
187: f-H- (Minima)
6	3.895853	-2.185760	0.557969
6	3.973814	-1.066104	1.383928
6	3.174433	0.045870	1.129992
6	2.304638	0.026982	0.042310
6	2.219398	-1.087347	-0.793840
6	3.017382	-2.195290	-0.525730
1	4.519873	-3.051938	0.758130
1	4.659274	-1.056877	2.226409
1	3.220166	0.931067	1.755883
1	1.506962	-1.077711	-1.611694
1	2.956831	-3.069810	-1.167307
16	1.275453	1.455723	-0.276399
8	1.444418	1.745247	-1.716694
8	1.731681	2.502897	0.667681
6	-0.323010	1.057703	0.150332
6	-1.088729	0.119156	-0.554696
8	-0.716518	-0.532672	-1.561183
6	-2.499173	-0.112601	-0.062641
6	-2.935400	0.184278	1.233355
6	-3.409535	-0.678596	-0.960616
6	-4.250922	-0.066881	1.614645
1	-2.239904	0.591060	1.961247
6	-4.727202	-0.920756	-0.587336
1	-3.050196	-0.924035	-1.955142
6	-5.153405	-0.614127	0.704227
1	-4.571003	0.160317	2.627779
1	-5.423405	-1.351446	-1.301976
1	-6.180285	-0.806528	1.001974
1	-0.671066	1.601394	1.017271
34
188: TS-SN2-f-H (TS, IF = 562.81i cm**-1)
6	4.659429	-1.627906	0.043739
6	4.353349	-0.960406	1.228845
6	3.310851	-0.039017	1.260400
6	2.587240	0.206743	0.095114
6	2.884854	-0.451339	-1.097604
6	3.927072	-1.373652	-1.115061
1	5.473565	-2.346321	0.022481
1	4.929234	-1.154525	2.128651
1	3.061053	0.499099	2.168895
1	2.293411	-0.244867	-1.981312
1	4.170752	-1.892761	-2.037209
16	1.230738	1.365316	0.147989
8	1.209465	2.051597	-1.156365
8	1.434425	2.195913	1.353442
6	-0.219863	0.464290	0.413032
6	-1.777314	2.089834	0.039377
1	-1.313263	2.596127	0.871062
1	-2.512929	1.325580	0.232027
1	-1.336713	2.174243	-0.940903
17	-3.269721	3.661822	-0.299208
1	-0.374333	0.314710	1.475770
6	-0.608939	-0.553013	-0.516113
8	-0.132228	-0.678208	-1.655993
6	-1.703860	-1.494241	-0.087520
6	-2.425578	-1.363869	1.105049
6	-2.014872	-2.550883	-0.949769
6	-3.430562	-2.272018	1.426037
1	-2.216021	-0.549751	1.791771
6	-3.013905	-3.461940	-0.628947
1	-1.450782	-2.633258	-1.873172
6	-3.726121	-3.324224	0.561934
1	-3.984710	-2.155993	2.352826
1	-3.240451	-4.279956	-1.306857
1	-4.509360	-4.032939	0.814939
31
189: P-SN2-g-F (Minima)
6	-2.998363	-2.110456	0.071620
6	-2.099645	-2.070119	-0.993541
6	-1.330272	-0.932803	-1.211909
6	-1.486295	0.152591	-0.352744
6	-2.380882	0.131054	0.715291
6	-3.141457	-1.014887	0.922062
1	-3.593235	-3.002920	0.240017
1	-1.995239	-2.925992	-1.652518
1	-0.617046	-0.879150	-2.027219
1	-2.478259	0.995505	1.362761
1	-3.846258	-1.052348	1.746395
16	-0.450785	1.570767	-0.571115
8	-1.165412	2.765230	-0.102821
8	0.117109	1.548019	-1.925899
6	0.951952	1.266394	0.615618
6	1.511989	-0.108057	0.388813
6	2.322701	-0.375500	-0.718017
6	1.171129	-1.142872	1.262571
6	2.785000	-1.667644	-0.945081
1	2.574997	0.415720	-1.415719
6	1.642075	-2.431694	1.034752
1	0.534580	-0.934850	2.114641
6	2.446953	-2.697964	-0.070102
1	3.411226	-1.868797	-1.808801
1	1.374326	-3.229959	1.720237
1	2.809922	-3.705393	-0.249943
6	1.921002	2.417567	0.492489
1	2.712210	2.282410	1.233269
1	1.402385	3.359424	0.683480
1	2.368147	2.451941	-0.501560
9	0.338435	1.329166	1.850182
32
190: R-SN2-g-F (Minima)
6	4.502704	0.225247	-0.853571
6	3.478065	0.305290	-1.795054
6	2.233235	-0.257422	-1.526092
6	2.026202	-0.912157	-0.310951
6	3.044840	-0.987440	0.642025
6	4.284264	-0.421808	0.363319
1	5.472386	0.664702	-1.067821
1	3.648977	0.805316	-2.744037
1	1.426097	-0.209696	-2.248839
1	2.863159	-1.496909	1.582623
1	5.083776	-0.487638	1.095543
16	0.386874	-1.459382	0.135721
8	0.575452	-2.672120	0.956677
8	-0.355735	-1.588229	-1.139180
6	-0.371484	-0.256615	1.094661
6	-0.521063	1.090512	0.586518
6	-0.938935	1.388055	-0.733031
6	-0.309012	2.186105	1.453875
6	-1.117060	2.700730	-1.148634
1	-1.115602	0.572465	-1.425468
6	-0.504241	3.494175	1.027596
1	0.012478	1.990087	2.470583
6	-0.907986	3.771850	-0.277839
1	-1.432412	2.889172	-2.172398
1	-0.331081	4.309368	1.726697
1	-1.059195	4.795098	-0.608432
6	-3.403212	-0.946174	0.189337
1	-3.234349	0.116287	0.348258
1	-3.488765	-1.471156	1.138556
1	-2.598363	-1.361915	-0.413836
17	-4.960307	-1.143727	-0.698541
9	0.239166	-0.280113	2.356590
27
191: g-F- (Minima)
6	2.624013	2.626436	0.233217
6	1.917980	2.368891	-0.940763
6	1.405997	1.097601	-1.185952
6	1.617800	0.081391	-0.253085
6	2.314584	0.334840	0.931032
6	2.820936	1.608463	1.167005
1	3.022410	3.619163	0.420647
1	1.767034	3.160092	-1.669546
1	0.856447	0.877067	-2.094658
1	2.464266	-0.465825	1.647673
1	3.373389	1.808216	2.080637
16	0.798006	-1.491572	-0.452476
8	1.727978	-2.499726	0.096220
8	0.435542	-1.585169	-1.883531
6	-0.638045	-1.495560	0.485620
9	-0.243926	-1.529593	1.834741
6	-1.644614	-0.480614	0.245779
6	-2.120970	-0.151490	-1.045239
6	-2.245543	0.181599	1.339660
6	-3.117939	0.798464	-1.219753
1	-1.689252	-0.650409	-1.905949
6	-3.254884	1.118610	1.151540
1	-1.902382	-0.052307	2.341145
6	-3.702435	1.444374	-0.127974
1	-3.452120	1.031499	-2.228319
1	-3.691961	1.607128	2.019705
1	-4.490021	2.177988	-0.272434
32
192: TS-SN2-g-F (TS, IF = 488.02i cm**-1)
6	4.498805	-0.491429	0.125328
6	3.851517	-0.090319	-1.042119
6	2.507194	-0.394854	-1.236722
6	1.825303	-1.116197	-0.257263
6	2.460899	-1.513699	0.920362
6	3.803704	-1.201783	1.104331
1	5.547329	-0.250915	0.273257
1	4.394667	0.460638	-1.804157
1	1.984445	-0.093342	-2.137914
1	1.908261	-2.067856	1.671572
1	4.310272	-1.514851	2.012370
16	0.068264	-1.363243	-0.409349
8	-0.230629	-2.680322	0.183157
8	-0.276470	-1.136663	-1.827323
6	-0.730672	-0.149108	0.544360
6	-0.416100	1.249608	0.276204
6	-0.473030	1.804511	-1.019339
6	-0.117061	2.114321	1.346546
6	-0.217648	3.153928	-1.225834
1	-0.710139	1.161001	-1.859530
6	0.121955	3.466948	1.129550
1	-0.072554	1.707850	2.350547
6	0.079231	4.000838	-0.156856
1	-0.260470	3.551781	-2.236682
1	0.351189	4.108774	1.976697
1	0.268030	5.057026	-0.324460
6	-3.057690	-0.577349	0.153502
1	-3.099705	0.297943	0.784071
1	-2.786724	-1.513387	0.618360
1	-2.773277	-0.433188	-0.878062
17	-5.080382	-0.902068	-0.097196
9	-0.505412	-0.480118	1.881876
31
193: P-SN2-g-H (Minima)
6	2.838494	-2.247717	0.017950
6	1.914461	-2.068561	1.046502
6	1.222118	-0.867802	1.159263
6	1.475124	0.139821	0.231612
6	2.398638	-0.020735	-0.798649
6	3.083237	-1.227733	-0.900303
1	3.373486	-3.188597	-0.067462
1	1.730862	-2.865451	1.760030
1	0.493312	-0.706738	1.946070
1	2.580763	0.788509	-1.498366
1	3.808990	-1.370753	-1.694436
16	0.540449	1.645443	0.317595
8	1.353604	2.735422	-0.244413
8	0.012134	1.785123	1.683191
6	-0.857100	1.360309	-0.822704
1	-0.366632	1.295612	-1.799874
6	-1.525587	0.051395	-0.506288
6	-2.341760	-0.096655	0.619317
6	-1.293108	-1.055220	-1.327221
6	-2.910966	-1.331282	0.916151
1	-2.515985	0.748849	1.276828
6	-1.865203	-2.288892	-1.032907
1	-0.651488	-0.949116	-2.198171
6	-2.674437	-2.429903	0.091972
1	-3.539920	-1.435831	1.795227
1	-1.676012	-3.139841	-1.680345
1	-3.119798	-3.392257	0.326134
6	-1.754551	2.590297	-0.770812
1	-2.567082	2.463453	-1.489781
1	-1.192596	3.489482	-1.033452
1	-2.187155	2.727307	0.222543
32
194: R-SN2-g-H (Minima)
6	-4.377400	0.875816	1.209324
6	-3.227285	0.655308	1.963335
6	-2.152297	-0.043030	1.416555
6	-2.232385	-0.516600	0.106869
6	-3.383446	-0.297138	-0.652968
6	-4.455204	0.392879	-0.098193
1	-5.215174	1.416435	1.639816
1	-3.167765	1.020677	2.984667
1	-1.262310	-0.242599	2.002824
1	-3.432788	-0.682265	-1.666859
1	-5.355509	0.553109	-0.684591
16	-0.805843	-1.284474	-0.671476
8	-1.379222	-2.233443	-1.656119
8	-0.055123	-1.867370	0.472880
6	0.086998	-0.129916	-1.491855
1	-0.271335	-0.003187	-2.508578
6	0.797113	0.950721	-0.869687
6	1.167852	1.001554	0.498008
6	1.196515	2.056191	-1.663642
6	1.870919	2.080499	1.019871
1	0.919000	0.163768	1.140172
6	1.906560	3.124271	-1.134529
1	0.933513	2.059600	-2.719622
6	2.251418	3.157339	0.218763
1	2.133494	2.073417	2.075831
1	2.189942	3.947268	-1.787286
1	2.804291	3.994831	0.633661
6	3.176101	-1.578337	-0.368518
1	3.295487	-0.602272	-0.834203
1	3.599583	-2.364504	-0.992250
1	2.122772	-1.758249	-0.151693
17	4.077782	-1.564428	1.185743
27
195: g-H- (Minima)
6	-3.034944	2.339057	-0.295338
6	-2.187540	2.190919	0.800260
6	-1.504614	0.993271	1.002779
6	-1.669295	-0.056817	0.098774
6	-2.517093	0.088212	-1.001474
6	-3.202234	1.282867	-1.192627
1	-3.569931	3.271844	-0.447646
1	-2.063136	3.007223	1.506254
1	-0.862250	0.858346	1.865869
1	-2.642153	-0.743079	-1.688475
1	-3.871425	1.391291	-2.041513
16	-0.684926	-1.552446	0.256610
8	-1.521240	-2.615588	-0.351505
8	-0.418087	-1.650476	1.714031
6	0.722990	-1.398889	-0.638578
1	0.565263	-1.699028	-1.670002
6	1.774106	-0.464032	-0.351273
6	1.997988	0.148842	0.907880
6	2.689271	-0.122239	-1.380017
6	3.044611	1.041700	1.104476
1	1.345730	-0.105353	1.736755
6	3.737558	0.761750	-1.169947
1	2.555828	-0.568942	-2.363378
6	3.929726	1.364565	0.075520
1	3.174116	1.489388	2.087874
1	4.410984	0.990324	-1.993388
1	4.747224	2.060394	0.239064
32
196: TS-SN2-g-H (TS, IF = 518.66i cm**-1)
6	-4.625406	-0.130013	-0.120579
6	-3.852512	0.325583	0.945488
6	-2.523887	-0.073586	1.068742
6	-1.976614	-0.930159	0.113809
6	-2.743261	-1.389460	-0.957493
6	-4.071100	-0.990870	-1.068363
1	-5.661946	0.180878	-0.211076
1	-4.286147	0.988985	1.688035
1	-1.915761	0.258299	1.902812
1	-2.298567	-2.062848	-1.683424
1	-4.676189	-1.354007	-1.893867
16	-0.236679	-1.347995	0.185527
8	-0.107853	-2.662232	-0.482303
8	0.120879	-1.272924	1.621282
6	0.643895	-0.209311	-0.723275
1	0.550587	-0.452449	-1.779967
6	0.639325	1.204729	-0.394664
6	0.558079	1.715178	0.919233
6	0.793118	2.145564	-1.436198
6	0.606904	3.083228	1.163590
1	0.466000	1.020507	1.747766
6	0.856842	3.509788	-1.183333
1	0.859681	1.785526	-2.460612
6	0.757662	3.996339	0.120646
1	0.534648	3.439833	2.188426
1	0.975860	4.200877	-2.014322
1	0.800759	5.063139	0.319009
6	2.863611	-0.933407	-0.268878
1	3.064943	-0.108131	-0.933755
1	2.530329	-1.866544	-0.696228
1	2.571076	-0.708270	0.745013
17	4.859262	-1.486956	0.113505
5
197: CH4 (Minima)
6	0.000000	0.000000	0.000000
1	0.630523	0.630523	0.630523
1	-0.630523	-0.630523	0.630523
1	-0.630523	0.630523	-0.630523
1	0.630523	-0.630523	-0.630523
5
198: CH3F (Minima)
6	0.000000	0.000000	-0.630023
1	-0.000000	1.031650	-0.995122
1	-0.893435	-0.515825	-0.995122
1	0.893435	-0.515825	-0.995122
9	-0.000000	-0.000000	0.751723
5
199: CH2F2 (Minima)
6	-0.000000	-0.000000	0.503172
1	0.909872	-0.000000	1.110971
1	-0.909872	0.000000	1.110971
9	-0.000000	1.100603	-0.291165
9	-0.000000	-1.100603	-0.291165
5
200: CF3H (Minima)
6	-0.000000	0.000000	0.344302
1	-0.000000	0.000000	1.435927
9	-0.000000	1.249877	-0.129694
9	-1.082425	-0.624939	-0.129694
9	1.082425	-0.624939	-0.129694
4
201: CF3- (Minima)
6	-0.000048	0.000132	0.553436
9	1.035592	0.715270	-0.122994
9	-1.137412	0.538921	-0.123010
9	0.101853	-1.254279	-0.122953
4
202: CH2F- (Minima)
6	0.746434	0.000006	-0.188922
1	1.057018	0.859800	0.468413
1	1.057024	-0.859828	0.468389
9	-0.732516	-0.000001	0.021859
4
203: CH3- (Minima)
6	0.000057	0.000165	-0.166343
1	-0.191751	-0.981489	0.332342
1	-0.754163	0.656181	0.332817
1	0.945571	0.324318	0.332902
4
204: CHF2- (Minima)
6	0.000037	0.626374	-0.209603
1	0.000036	1.180555	0.778592
9	1.122069	-0.274390	0.026614
9	-1.122098	-0.274365	0.026611
8
205: CH3CF2H (Minima)
6	1.365845	0.000009	-0.091030
1	1.877154	0.888096	0.286200
1	1.402664	-0.000002	-1.183190
1	1.877173	-0.888058	0.286220
6	-0.063186	0.000000	0.359632
1	-0.187715	-0.000006	1.447709
9	-0.710281	-1.096880	-0.136031
9	-0.710300	1.096870	-0.136030
8
206: CH3CF3 (Minima)
6	1.472851	-0.000117	0.000145
1	1.836261	0.339133	0.970942
1	1.836478	0.670895	-0.779057
1	1.836245	-1.010511	-0.191360
6	-0.023307	-0.000000	0.000011
9	-0.526378	-0.815347	0.945741
9	-0.526044	-0.411371	-1.179079
9	-0.526050	1.226849	0.233175
8
207: CH3CFH2 (Minima)
6	1.187740	-0.222939	0.000001
1	1.261868	-0.856497	-0.888241
1	1.261910	-0.856365	0.888332
1	2.034676	0.469514	-0.000069
6	-0.108505	0.546158	-0.000004
1	-0.196805	1.180991	-0.889037
1	-0.196805	1.181050	0.889006
9	-1.182251	-0.339778	0.000003
8
208: CH3CH3 (Minima)
6	0.761243	0.000000	-0.000001
1	1.160351	0.984846	-0.263288
1	1.160340	-0.720447	-0.721251
1	1.160339	-0.264411	0.984547
6	-0.761160	-0.000000	0.000001
1	-1.160506	0.720783	0.721587
1	-1.160518	-0.985304	0.263412
1	-1.160505	0.264533	-0.985007
9
209: R-SN2-CF3- (Minima)
6	2.137570	-0.354060	-0.004841
6	-1.367540	1.069386	0.003969
1	-1.575049	1.649688	0.902101
1	-0.342256	0.703374	-0.002104
1	-1.582072	1.660364	-0.885515
17	-2.465357	-0.350541	0.000108
9	1.775673	0.517850	1.064586
9	1.020981	-1.240004	0.038309
9	1.735596	0.461467	-1.104127
9
210: R-SN2-CH2F- (Minima)
6	2.206127	0.858761	0.005570
1	2.803419	1.131839	0.912410
6	-0.509840	-0.562481	0.036028
1	-0.463808	-1.151908	0.952047
1	-0.441184	-1.219049	-0.831341
1	0.284148	0.230639	0.015345
17	-2.146481	0.211686	-0.013691
1	2.894580	1.180773	-0.816584
9	2.359477	-0.616515	-0.027636
9
211: R-SN2-CH3- (Minima)
6	2.663884	-0.236078	0.000124
1	3.515986	0.477773	-0.000513
1	2.871707	-0.891557	0.873579
6	-0.251397	1.000620	0.000043
1	-0.481078	1.587427	-0.892336
1	-0.481529	1.587729	0.892106
1	0.824058	0.581376	0.000364
17	-1.387883	-0.414059	-0.000002
1	2.869940	-0.890997	-0.874171
9
212: R-SN2-CHF2- (Minima)
6	1.697560	0.135877	-0.326664
6	-1.499462	0.999877	-0.376440
1	-1.737485	1.849528	0.264780
1	-0.417426	0.717627	-0.319629
1	-1.819268	1.204039	-1.399072
17	-2.461381	-0.406901	0.216293
1	2.156098	0.370075	-1.328331
9	2.086035	-1.243869	-0.179477
9	2.633184	0.795150	0.548799
9
213: TS-SN2-CH3 (TS, IF = 114.29i cm**-1)
6	-3.073820	0.098931	-0.004708
1	-3.313272	0.699383	0.898399
1	-3.379727	0.753765	-0.848128
1	-3.836281	-0.709331	-0.000793
6	-0.019652	-0.357866	-0.003275
1	-0.691199	0.499885	-0.020478
1	-0.175996	-0.965447	-0.891833
1	-0.186872	-0.938803	0.901021
17	1.773187	0.130245	0.000571
9
214: TS-SN2-CH2F (TS, IF = 149.04i cm**-1)
6	-2.400856	0.621789	0.000382
1	-3.089413	0.762409	0.869878
1	-3.089982	0.763025	-0.868570
6	0.440231	0.504679	-0.000571
1	0.337573	1.105838	0.896663
1	0.338918	1.106935	-0.897222
1	-0.240152	-0.339714	-0.001413
17	2.201155	-0.146155	0.000208
9	-2.212537	-0.852518	-0.000193
9
215: TS-SN2-CHF2 (TS, IF = 158.86i cm**-1)
6	1.905317	0.000096	0.569294
1	2.950719	0.001644	0.987663
6	-0.783163	-0.000671	0.419294
1	-0.328848	0.893024	0.008987
1	-0.805266	-0.000114	1.502436
1	-0.329672	-0.895233	0.009944
17	-2.585905	-0.000179	-0.135409
9	1.983956	1.119551	-0.340893
9	1.987213	-1.118752	-0.341174
9
216: TS-SN2-CF3 (TS, IF = 253.64i cm**-1)
6	1.409473	-0.002496	0.005457
6	-1.201485	-0.004069	0.008516
1	-0.938959	0.841099	-0.611675
1	-0.946998	0.110505	1.052565
1	-0.943102	-0.965424	-0.412142
17	-3.158712	-0.000216	0.000574
9	2.028497	1.007325	-0.753813
9	2.047929	-1.149510	-0.500357
9	2.065711	0.148506	1.240576
134
217: B1-F (Minima)
46	0.243822	-0.947174	-0.400748
15	1.686459	-0.162157	1.202639
8	-2.067762	-1.707242	3.126836
6	-1.176213	-1.090315	2.340114
7	-0.951403	-1.642403	1.202057
6	-1.693341	-2.909752	1.146792
1	-2.259745	-2.946522	0.214617
6	-2.640287	-2.777939	2.343906
1	-3.647389	-2.473358	2.047287
1	-2.695236	-3.662493	2.980227
6	-0.571245	0.120422	2.913996
6	0.689920	0.619589	2.529340
6	1.186223	1.751712	3.176999
1	2.159847	2.139914	2.897215
6	0.448337	2.401912	4.163203
1	0.853383	3.289165	4.639771
6	-0.803811	1.920222	4.522357
1	-1.395046	2.429445	5.276336
6	-1.302390	0.778681	3.907280
1	-2.277264	0.391976	4.179563
6	-0.729464	-4.105384	1.178031
1	-0.063208	-3.959209	0.315117
6	-1.497577	-5.407942	0.977530
1	-0.807471	-6.255028	0.918144
1	-2.089553	-5.382364	0.057934
1	-2.178881	-5.602721	1.814509
6	0.126870	-4.150130	2.438555
1	0.702331	-3.230747	2.572052
1	0.840206	-4.977936	2.382398
1	-0.484906	-4.307873	3.334616
6	2.695486	-1.404064	2.070581
6	3.414632	-2.315755	1.287551
1	3.371618	-2.247467	0.204452
6	4.189456	-3.297883	1.893890
1	4.749287	-3.997073	1.279513
6	4.237690	-3.389163	3.284530
1	4.833358	-4.163820	3.758075
6	3.521196	-2.486462	4.066324
1	3.557823	-2.554723	5.149403
6	2.755775	-1.490251	3.464330
1	2.202469	-0.786652	4.078699
6	2.848014	1.151435	0.717544
6	2.330137	2.248664	0.015017
1	1.267816	2.284705	-0.215596
6	3.177212	3.276242	-0.382696
1	2.774087	4.129210	-0.920187
6	4.543143	3.207794	-0.107529
1	5.203103	4.007615	-0.429997
6	5.058775	2.112395	0.578732
1	6.121737	2.053670	0.793723
6	4.213572	1.086830	0.997880
1	4.619581	0.236897	1.537519
6	1.205142	-0.462357	-2.245546
1	0.874767	0.570288	-2.369351
6	0.235184	-1.471986	-2.512138
1	0.547785	-2.483992	-2.758465
6	-1.093853	-1.194489	-2.175081
1	-1.390459	-0.143299	-2.140158
6	2.653728	-0.692144	-2.362390
6	3.514343	0.399242	-2.518789
6	3.227693	-1.968296	-2.260028
6	4.893769	0.229226	-2.512953
1	3.094767	1.395960	-2.614130
6	4.605708	-2.133759	-2.261118
1	2.591094	-2.840468	-2.134162
6	5.467478	-1.034225	-2.361729
1	5.538347	1.100374	-2.600514
1	5.016133	-3.134262	-2.152446
6	-2.196763	-2.153280	-2.130962
6	-3.447134	-1.684832	-1.697315
6	-2.059338	-3.518207	-2.415047
6	-4.505097	-2.561634	-1.502422
1	-3.556863	-0.624681	-1.478251
6	-3.128878	-4.385827	-2.230504
1	-1.110522	-3.913920	-2.766044
6	-4.362032	-3.932166	-1.749569
1	-5.453182	-2.173207	-1.139860
1	-3.002599	-5.443830	-2.448528
6	6.963639	-1.186065	-2.213457
1	7.421828	-0.249352	-2.560990
6	7.532236	-2.327557	-3.055621
1	8.625511	-2.325338	-3.033147
1	7.198812	-3.303530	-2.686136
1	7.217542	-2.237378	-4.099486
6	7.302972	-1.334042	-0.719005
1	6.819663	-0.510581	-0.178502
1	6.836858	-2.255682	-0.343773
6	8.794141	-1.339676	-0.410807
1	8.968963	-1.365540	0.669222
1	9.298359	-2.207937	-0.845727
1	9.280163	-0.440142	-0.805433
6	-5.482850	-4.902652	-1.458590
1	-5.161933	-5.890007	-1.819090
6	-6.769248	-4.527540	-2.196263
1	-7.537612	-5.294646	-2.065511
1	-7.177692	-3.581093	-1.825764
1	-6.584434	-4.416169	-3.268682
6	-5.688744	-5.014237	0.062354
1	-4.714206	-5.212602	0.526298
1	-6.016354	-4.038942	0.446998
6	-6.677242	-6.094787	0.480113
1	-6.723245	-6.180490	1.570089
1	-7.689932	-5.881616	0.125016
1	-6.382699	-7.072080	0.081224
6	-2.972733	2.017082	-1.369354
9	-4.227258	2.602191	-1.220674
16	-2.060072	2.888175	-2.574514
8	-0.847793	2.121690	-2.902888
8	-3.022262	3.188443	-3.646673
16	-2.286688	1.800327	0.208198
8	-3.146996	0.842718	0.924026
8	-0.854986	1.499071	0.019356
6	-2.357380	3.304365	1.161352
6	-3.596398	3.795967	1.572592
6	-1.176104	3.979904	1.451716
6	-3.644272	4.987449	2.288093
1	-4.503600	3.249481	1.340310
6	-1.236612	5.165331	2.176331
1	-0.229849	3.568838	1.121304
6	-2.466571	5.670168	2.591103
1	-4.602038	5.381380	2.614482
1	-0.320059	5.697607	2.411794
1	-2.509591	6.598816	3.152558
6	-1.505573	4.454093	-1.930091
6	-2.461439	5.369627	-1.487532
6	-0.144217	4.720796	-1.825391
6	-2.038618	6.574441	-0.940540
1	-3.517319	5.131624	-1.560689
6	0.267279	5.936964	-1.285371
1	0.567071	3.980291	-2.176043
6	-0.676779	6.860334	-0.843765
1	-2.772134	7.290491	-0.583641
1	1.326406	6.165546	-1.209131
1	-0.351976	7.804920	-0.417906
134
218: TSB-F (TS, IF = 189.57i cm**-1)
46	-1.233192	0.463891	0.232276
15	-3.139650	0.014303	1.370658
8	-2.753325	4.466443	0.798821
6	-2.528101	3.175876	1.090866
7	-1.759780	2.537260	0.283222
6	-1.401152	3.432788	-0.825087
1	-0.312221	3.445668	-0.918678
6	-1.921035	4.792182	-0.335586
1	-1.119946	5.448093	0.014874
1	-2.539359	5.327674	-1.058253
6	-3.181585	2.695157	2.322323
6	-3.490672	1.340814	2.584279
6	-4.108384	1.016105	3.793721
1	-4.355613	-0.020734	3.998095
6	-4.414452	1.993747	4.736723
1	-4.890500	1.710833	5.670413
6	-4.115179	3.325057	4.473882
1	-4.350418	4.096597	5.199794
6	-3.510108	3.670274	3.271448
1	-3.275234	4.706779	3.058613
6	-1.991715	2.925126	-2.148614
1	-1.573033	1.916351	-2.280243
6	-1.515063	3.796109	-3.306322
1	-1.858210	3.386238	-4.260977
1	-0.422705	3.856336	-3.332958
1	-1.910126	4.816289	-3.230288
6	-3.511271	2.806482	-2.115536
1	-3.847335	2.144683	-1.312581
1	-3.878537	2.392631	-3.059500
1	-3.990504	3.783504	-1.980879
6	-4.619027	-0.008654	0.307908
6	-4.582511	-0.827487	-0.829721
1	-3.713851	-1.450612	-1.024647
6	-5.652881	-0.833641	-1.716505
1	-5.614882	-1.468693	-2.596206
6	-6.760881	-0.019182	-1.483757
1	-7.590841	-0.017345	-2.184085
6	-6.800927	0.793398	-0.353939
1	-7.662865	1.427260	-0.168029
6	-5.735517	0.798278	0.544060
1	-5.773210	1.434937	1.422673
6	-3.199419	-1.525756	2.334549
6	-2.078684	-1.839067	3.115173
1	-1.240652	-1.147035	3.155964
6	-2.027120	-3.038749	3.814310
1	-1.154766	-3.276018	4.415587
6	-3.084855	-3.944479	3.722612
1	-3.037106	-4.889630	4.255078
6	-4.197656	-3.639044	2.943830
1	-5.020834	-4.343409	2.869468
6	-4.260167	-2.430148	2.253710
1	-5.126842	-2.197526	1.642624
6	-0.306575	-1.363405	-0.137176
1	0.091396	-1.702297	0.820615
6	0.464454	-0.377427	-0.834828
1	0.413447	-0.293062	-1.915957
6	1.297532	0.500036	-0.118237
1	1.321377	0.400642	0.962988
6	-1.157588	-2.354229	-0.820074
6	-1.679610	-3.429758	-0.089003
6	-1.534050	-2.242563	-2.168346
6	-2.560772	-4.333518	-0.670702
1	-1.407461	-3.541844	0.956898
6	-2.405150	-3.156611	-2.747526
1	-1.157848	-1.420767	-2.770688
6	-2.945214	-4.216591	-2.008199
1	-2.962117	-5.146630	-0.070047
1	-2.676177	-3.034698	-3.793355
6	1.746866	1.800638	-0.626288
6	2.028771	2.815932	0.296403
6	1.842180	2.095097	-1.990457
6	2.330829	4.102781	-0.129627
1	1.990291	2.586094	1.357876
6	2.159866	3.380440	-2.409950
1	1.685083	1.312936	-2.725182
6	2.386960	4.413042	-1.493222
1	2.519492	4.875780	0.610450
1	2.228013	3.593474	-3.474235
6	-3.930800	-5.186042	-2.620202
1	-4.124553	-5.966109	-1.870500
6	-3.358455	-5.865296	-3.865809
1	-4.029548	-6.644990	-4.237416
1	-3.206774	-5.143246	-4.675772
1	-2.392473	-6.329267	-3.645975
6	-5.267993	-4.481201	-2.900438
1	-5.574795	-3.954882	-1.988049
1	-5.104425	-3.705245	-3.661166
6	-6.386271	-5.413212	-3.348132
1	-7.329404	-4.868309	-3.454331
1	-6.167482	-5.881315	-4.312598
1	-6.545120	-6.214360	-2.617443
6	2.638649	5.824667	-1.970462
1	2.784666	5.778818	-3.058624
6	3.900929	6.427082	-1.352236
1	4.135358	7.396467	-1.800750
1	3.782883	6.581065	-0.274116
1	4.761087	5.768942	-1.505542
6	1.389905	6.685943	-1.712529
1	0.521923	6.162397	-2.133326
1	1.219507	6.742080	-0.628451
6	1.465003	8.089394	-2.298772
1	0.520596	8.623002	-2.154400
1	2.253830	8.685808	-1.830809
1	1.666899	8.054583	-3.375234
6	3.479600	-0.359558	0.021306
9	4.346513	0.714740	-0.023892
16	3.765198	-1.381100	-1.380645
8	2.780140	-2.466651	-1.377145
8	3.811438	-0.452750	-2.519860
16	3.547110	-1.016347	1.650949
8	3.100748	0.082463	2.525533
8	2.822808	-2.293096	1.684481
6	5.245983	-1.328238	2.064288
6	6.090214	-0.247098	2.316412
6	5.715582	-2.639064	2.066695
6	7.432830	-0.492606	2.581772
1	5.695430	0.762627	2.313581
6	7.059783	-2.869839	2.338124
1	5.030939	-3.454346	1.861054
6	7.915758	-1.800305	2.592471
1	8.102439	0.337754	2.783787
1	7.439904	-3.886407	2.343855
1	8.965361	-1.986377	2.799583
6	5.374421	-2.131197	-1.253216
6	6.501423	-1.314897	-1.148190
6	5.474971	-3.519026	-1.231893
6	7.750765	-1.910237	-1.027410
1	6.397169	-0.235612	-1.149738
6	6.734833	-4.102293	-1.128022
1	4.573482	-4.118636	-1.299308
6	7.868389	-3.300224	-1.024939
1	8.635683	-1.288641	-0.933967
1	6.828769	-5.183947	-1.121298
1	8.848844	-3.758285	-0.935352
134
219: B2-F (Minima)
46	-1.197388	0.334717	0.322013
15	-3.145817	-0.350047	1.285521
8	-3.481425	4.058316	0.477685
6	-3.061404	2.838925	0.869350
7	-2.102231	2.320998	0.190785
6	-1.777350	3.233299	-0.912763
1	-0.702916	3.435313	-0.882712
6	-2.585578	4.491995	-0.564341
1	-1.963435	5.293829	-0.158859
1	-3.190690	4.883628	-1.384497
6	-3.763090	2.309404	2.055825
6	-3.876441	0.935647	2.371669
6	-4.564486	0.571861	3.531324
1	-4.662686	-0.481135	3.775600
6	-5.127055	1.526968	4.373962
1	-5.651676	1.212545	5.271133
6	-5.020538	2.875828	4.056770
1	-5.457048	3.630837	4.702821
6	-4.349805	3.259060	2.901599
1	-4.264815	4.308960	2.645972
6	-2.107513	2.586321	-2.265907
1	-1.518179	1.658153	-2.286913
6	-1.644568	3.482579	-3.409651
1	-1.799717	2.987428	-4.373110
1	-0.581783	3.725936	-3.318383
1	-2.206650	4.424269	-3.434744
6	-3.579728	2.214292	-2.401786
1	-3.897424	1.535656	-1.605836
1	-3.755262	1.707906	-3.355908
1	-4.225071	3.100786	-2.380753
6	-4.452138	-0.623211	0.036270
6	-4.105587	-1.379478	-1.092973
1	-3.109430	-1.808522	-1.172548
6	-5.026304	-1.564285	-2.118320
1	-4.746068	-2.146287	-2.990987
6	-6.294749	-0.990417	-2.034202
1	-7.007646	-1.125106	-2.842479
6	-6.644263	-0.241172	-0.913909
1	-7.631682	0.205847	-0.843030
6	-5.728732	-0.060374	0.121264
1	-6.007282	0.526291	0.991694
6	-3.177956	-1.861153	2.307352
6	-2.103950	-2.065600	3.183241
1	-1.317178	-1.317154	3.246085
6	-2.027957	-3.227153	3.943324
1	-1.190773	-3.377418	4.618653
6	-3.013001	-4.207196	3.818402
1	-2.945338	-5.122626	4.398823
6	-4.078682	-4.013778	2.943044
1	-4.845497	-4.776330	2.841661
6	-4.166150	-2.842292	2.193470
1	-4.997691	-2.694901	1.510565
6	0.163051	-1.205937	0.147902
1	0.467429	-1.504663	1.148953
6	0.766705	-0.052447	-0.430336
1	0.830525	0.000698	-1.512804
6	1.819344	0.768280	0.281527
1	1.587556	0.772589	1.353079
6	-0.442279	-2.301614	-0.636716
6	-0.925345	-3.435013	0.034357
6	-0.610629	-2.262155	-2.030406
6	-1.573519	-4.458222	-0.646531
1	-0.810816	-3.495676	1.113421
6	-1.254984	-3.291516	-2.707428
1	-0.242956	-1.409190	-2.593483
6	-1.756952	-4.409870	-2.030720
1	-1.947862	-5.315123	-0.089863
1	-1.369451	-3.218693	-3.786642
6	1.813984	2.214354	-0.178261
6	1.760766	3.241722	0.764471
6	1.822965	2.561797	-1.530960
6	1.719640	4.577241	0.372227
1	1.742023	2.992090	1.822615
6	1.807666	3.895986	-1.919639
1	1.855459	1.788898	-2.291823
6	1.754839	4.929784	-0.979989
1	1.668120	5.350186	1.134149
1	1.839451	4.143238	-2.978394
6	-2.488056	-5.516918	-2.756935
1	-2.680420	-6.312254	-2.022641
6	-1.640325	-6.115233	-3.881284
1	-2.127257	-6.986951	-4.328316
1	-1.469497	-5.384233	-4.679415
1	-0.663568	-6.432043	-3.503835
6	-3.854340	-5.021165	-3.256717
1	-4.373253	-4.547429	-2.414431
1	-3.690857	-4.228474	-4.000154
6	-4.740208	-6.108982	-3.849992
1	-5.726540	-5.711678	-4.109238
1	-4.309473	-6.537005	-4.760279
1	-4.888469	-6.926808	-3.135555
6	1.688866	6.370424	-1.436839
1	2.012617	6.388771	-2.487009
6	2.625366	7.280806	-0.642969
1	2.672042	8.278921	-1.087049
1	2.288304	7.397427	0.392880
1	3.640609	6.873975	-0.623044
6	0.231731	6.860692	-1.403452
1	-0.383116	6.136400	-1.952678
1	-0.118943	6.839773	-0.362140
6	0.021078	8.248538	-1.993654
1	-1.042594	8.504696	-2.016459
1	0.532714	9.021521	-1.412569
1	0.398121	8.298749	-3.021322
6	3.268159	0.209115	0.292839
9	4.072037	1.076297	0.983591
16	4.071245	0.065807	-1.383850
8	3.111696	-0.571074	-2.285289
8	4.581927	1.408932	-1.659321
16	3.303958	-1.367955	1.306655
8	2.425654	-1.093315	2.449756
8	3.042838	-2.498893	0.416215
6	4.949783	-1.529730	1.954543
6	5.454558	-0.585840	2.850183
6	5.646664	-2.691679	1.638274
6	6.712916	-0.799463	3.398714
1	4.879234	0.293855	3.111208
6	6.896846	-2.898663	2.210914
1	5.213373	-3.408929	0.951408
6	7.432130	-1.951071	3.078936
1	7.128285	-0.069964	4.086447
1	7.454151	-3.797901	1.969667
1	8.412609	-2.112152	3.516462
6	5.483667	-0.988188	-1.224647
6	6.662040	-0.446753	-0.711228
6	5.411762	-2.290806	-1.710175
6	7.797388	-1.246063	-0.674879
1	6.684078	0.578662	-0.359312
6	6.561044	-3.073778	-1.676667
1	4.475606	-2.668021	-2.105528
6	7.745896	-2.552691	-1.159836
1	8.723476	-0.848608	-0.273014
1	6.530984	-4.089915	-2.056369
1	8.638698	-3.170036	-1.135487
134
220: B1-H (Minima)
46	0.065727	-0.918049	-0.399502
15	1.577007	-0.297294	1.212250
8	-2.345347	-1.389472	3.109505
6	-1.382828	-0.883107	2.326947
7	-1.211655	-1.465716	1.195065
6	-2.097704	-2.636179	1.135081
1	-2.663667	-2.601158	0.202296
6	-3.024970	-2.399813	2.332460
1	-3.996537	-1.996428	2.035506
1	-3.169313	-3.271033	2.973401
6	-0.649738	0.255914	2.897761
6	0.663199	0.605715	2.521800
6	1.277244	1.681821	3.163448
1	2.290336	1.955978	2.888939
6	0.608243	2.420868	4.136092
1	1.105761	3.262788	4.607252
6	-0.692764	2.085980	4.488157
1	-1.229801	2.666344	5.231240
6	-1.310928	1.001903	3.877780
1	-2.325602	0.729828	4.143076
6	-1.284264	-3.938751	1.161034
1	-0.605557	-3.871043	0.298252
6	-2.203732	-5.138458	0.955874
1	-1.621157	-6.062610	0.893310
1	-2.787641	-5.038118	0.036094
1	-2.904198	-5.252370	1.792008
6	-0.438943	-4.090092	2.420689
1	0.241840	-3.246082	2.556765
1	0.170372	-4.997037	2.361388
1	-1.064734	-4.176668	3.316807
6	2.426942	-1.640741	2.098838
6	3.052783	-2.628898	1.328348
1	3.034928	-2.559094	0.244485
6	3.703459	-3.689553	1.948086
1	4.191970	-4.448281	1.343570
6	3.718717	-3.782028	3.339478
1	4.216855	-4.616861	3.823322
6	3.094481	-2.803221	4.108703
1	3.105833	-2.872286	5.192314
6	2.454554	-1.729551	3.493360
1	1.973316	-0.966803	4.097749
6	2.889697	0.867269	0.731649
6	2.512036	2.005513	0.005568
1	1.464814	2.155729	-0.247898
6	3.476853	2.926324	-0.385578
1	3.180946	3.812011	-0.939162
6	4.820915	2.708838	-0.082086
1	5.572665	3.425399	-0.399507
6	5.197132	1.571179	0.625864
1	6.242574	1.396092	0.862556
6	4.234019	0.653090	1.039804
1	4.531753	-0.229701	1.597048
6	1.091606	-0.563617	-2.239160
1	0.886009	0.500151	-2.370529
6	0.009037	-1.450979	-2.507903
1	0.197424	-2.494814	-2.748116
6	-1.277785	-1.009117	-2.181428
1	-1.437190	0.071411	-2.150987
6	2.503185	-0.965067	-2.342415
6	3.488807	0.015793	-2.493019
6	2.921059	-2.300087	-2.232316
6	4.838290	-0.316350	-2.473363
1	3.191193	1.054773	-2.594759
6	4.269722	-2.627695	-2.221164
1	2.184688	-3.090384	-2.109897
6	5.256776	-1.638383	-2.315239
1	5.582381	0.472068	-2.556071
1	4.557919	-3.669516	-2.107512
6	-2.492702	-1.821755	-2.146338
6	-3.676815	-1.204797	-1.712130
6	-2.526255	-3.190313	-2.443477
6	-4.837263	-1.944137	-1.530845
1	-3.653548	-0.142850	-1.476666
6	-3.696572	-3.919369	-2.271470
1	-1.632868	-3.697182	-2.796807
6	-4.866012	-3.319238	-1.792125
1	-5.731140	-1.443954	-1.167361
1	-3.702426	-4.982739	-2.499675
6	6.723070	-1.967280	-2.156310
1	7.291436	-1.086038	-2.485729
6	7.160630	-3.155227	-3.012617
1	8.245999	-3.284620	-2.980489
1	6.708222	-4.089770	-2.663036
1	6.870430	-3.011253	-4.057549
6	7.029448	-2.176066	-0.662120
1	6.638332	-1.311319	-0.111597
1	6.458336	-3.044276	-0.305086
6	8.507514	-2.356582	-0.343639
1	8.668853	-2.419184	0.736981
1	8.913364	-3.269693	-0.789524
1	9.096240	-1.512237	-0.719961
6	-6.101241	-4.144632	-1.516751
1	-5.907560	-5.158259	-1.894658
6	-7.329478	-3.597389	-2.245840
1	-8.187987	-4.264741	-2.129429
1	-7.617289	-2.614718	-1.856706
1	-7.130473	-3.489219	-3.316039
6	-6.320579	-4.255768	0.002268
1	-5.379356	-4.584292	0.460964
1	-6.521644	-3.253448	0.404125
6	-7.438511	-5.209197	0.402765
1	-7.495335	-5.307958	1.491125
1	-8.415839	-4.862903	0.053529
1	-7.270299	-6.208656	-0.014069
6	-2.735644	2.459696	-1.385246
16	-1.767595	3.093574	-2.631623
8	-0.653720	2.197624	-2.998438
8	-2.696117	3.498592	-3.705473
16	-2.099264	2.105148	0.138691
8	-3.068154	1.257502	0.861475
8	-0.704397	1.641795	-0.025447
6	-1.954218	3.581955	1.143172
6	-3.106269	4.158760	1.675773
6	-0.703434	4.152206	1.353059
6	-2.998904	5.324239	2.426354
1	-4.072146	3.690240	1.512933
6	-0.604868	5.318256	2.106645
1	0.176217	3.677405	0.936243
6	-1.748393	5.905160	2.641254
1	-3.890536	5.778133	2.848700
1	0.369153	5.768817	2.272453
1	-1.668542	6.815853	3.227633
6	-0.977173	4.588335	-2.041020
6	-1.776386	5.636116	-1.585188
6	0.410040	4.681469	-2.015144
6	-1.175779	6.790414	-1.099777
1	-2.857866	5.538660	-1.597381
6	1.005077	5.844388	-1.528803
1	1.000180	3.846323	-2.377686
6	0.215159	6.894946	-1.070519
1	-1.791418	7.606775	-0.734917
1	2.087611	5.932972	-1.510966
1	0.682133	7.797250	-0.687094
1	-3.760998	2.810135	-1.393849
134
221: TSB-H (TS, IF = 259.16i cm**-1)
46	-1.165610	0.455240	0.244603
15	-3.075971	-0.004072	1.370371
8	-2.785553	4.438245	0.681476
6	-2.536023	3.160996	1.013091
7	-1.740980	2.518351	0.235395
6	-1.386454	3.390356	-0.892209
1	-0.296827	3.421730	-0.972622
6	-1.939262	4.751489	-0.446023
1	-1.155913	5.429604	-0.097589
1	-2.553420	5.258413	-1.192426
6	-3.196645	2.698967	2.248062
6	-3.476910	1.344955	2.543767
6	-4.101941	1.039266	3.754384
1	-4.326829	0.002726	3.984624
6	-4.443513	2.034909	4.665943
1	-4.924423	1.766408	5.601432
6	-4.173473	3.365379	4.369402
1	-4.436832	4.150804	5.070363
6	-3.561204	3.691652	3.165263
1	-3.348509	4.727286	2.926325
6	-1.949876	2.833190	-2.207409
1	-1.519952	1.824365	-2.295736
6	-1.460357	3.668618	-3.385670
1	-1.787185	3.226691	-4.331738
1	-0.367837	3.733640	-3.398095
1	-1.861328	4.688769	-3.348239
6	-3.468659	2.701442	-2.196141
1	-3.813028	2.068943	-1.373269
1	-3.815407	2.246200	-3.128753
1	-3.958775	3.678488	-2.109532
6	-4.534809	-0.078344	0.280489
6	-4.448082	-0.895908	-0.855283
1	-3.552907	-1.485540	-1.034161
6	-5.502019	-0.942917	-1.760502
1	-5.424757	-1.576350	-2.638816
6	-6.643746	-0.170645	-1.547910
1	-7.460961	-0.200285	-2.262494
6	-6.733783	0.640633	-0.419934
1	-7.622024	1.241823	-0.249788
6	-5.684904	0.686015	0.496230
1	-5.761366	1.321346	1.373337
6	-3.132593	-1.522997	2.368330
6	-2.021423	-1.804729	3.174211
1	-1.194112	-1.099952	3.215094
6	-1.964517	-2.989810	3.897482
1	-1.099343	-3.202444	4.518079
6	-3.006923	-3.913059	3.805129
1	-2.954570	-4.847087	4.356493
6	-4.110052	-3.639470	3.001137
1	-4.921198	-4.357622	2.925973
6	-4.177999	-2.445123	2.286595
1	-5.036924	-2.237488	1.655796
6	-0.176356	-1.342401	-0.074579
1	0.217840	-1.660204	0.892280
6	0.577591	-0.342061	-0.769088
1	0.545504	-0.267402	-1.851587
6	1.437154	0.521905	-0.056312
1	1.423953	0.452796	1.026990
6	-0.995366	-2.360075	-0.756697
6	-1.521304	-3.426906	-0.015377
6	-1.339141	-2.283589	-2.115989
6	-2.376510	-4.354453	-0.598152
1	-1.273732	-3.512172	1.039176
6	-2.184893	-3.221018	-2.695779
1	-0.955930	-1.471612	-2.727099
6	-2.729916	-4.271533	-1.946842
1	-2.781779	-5.160013	0.010127
1	-2.430870	-3.125884	-3.750624
6	1.831532	1.842395	-0.577549
6	2.001783	2.898452	0.326248
6	1.979463	2.102520	-1.943857
6	2.250691	4.188839	-0.125360
1	1.918059	2.698643	1.391008
6	2.240398	3.393497	-2.387158
1	1.914922	1.286159	-2.655281
6	2.359253	4.463560	-1.493495
1	2.352701	4.992879	0.598696
1	2.349971	3.579976	-3.453076
6	-3.686284	-5.268118	-2.561842
1	-3.893223	-6.030994	-1.798048
6	-3.068889	-5.972342	-3.771631
1	-3.719469	-6.769217	-4.143403
1	-2.900243	-5.269208	-4.594775
1	-2.104949	-6.418908	-3.510606
6	-5.022764	-4.588001	-2.900014
1	-5.363612	-4.043489	-2.010729
1	-4.845860	-3.828803	-3.674582
6	-6.115446	-5.545195	-3.357757
1	-7.061604	-5.015467	-3.505792
1	-5.861753	-6.033998	-4.303234
1	-6.286571	-6.330188	-2.612424
6	2.554964	5.873780	-2.001058
1	2.749907	5.806573	-3.080406
6	3.755886	6.560029	-1.348767
1	3.955288	7.530287	-1.812041
1	3.585120	6.731995	-0.280465
1	4.656565	5.947643	-1.450811
6	1.253012	6.673506	-1.820985
1	0.432303	6.091781	-2.259724
1	1.034957	6.752839	-0.746963
6	1.277976	8.061057	-2.447926
1	0.301338	8.546449	-2.358393
1	2.013812	8.713121	-1.968037
1	1.525933	8.005390	-3.513825
6	3.523998	-0.342633	0.061954
16	3.662544	-1.489088	-1.226272
8	2.748797	-2.620062	-1.027286
8	3.547435	-0.694454	-2.462772
16	3.692460	-0.805043	1.720071
8	3.313991	0.385243	2.506106
8	2.995222	-2.072382	1.980842
6	5.423645	-1.080746	2.041261
6	6.268470	0.020457	2.172876
6	5.912553	-2.382389	2.092344
6	7.629592	-0.192110	2.358811
1	5.858442	1.025127	2.141923
6	7.277375	-2.582610	2.276173
1	5.227275	-3.216381	1.990131
6	8.133282	-1.491808	2.406728
1	8.297967	0.656436	2.468710
1	7.671870	-3.593147	2.311867
1	9.197789	-1.653642	2.547466
6	5.311309	-2.175760	-1.204744
6	6.411405	-1.325105	-1.304738
6	5.469212	-3.551499	-1.075220
6	7.689596	-1.867511	-1.270335
1	6.269359	-0.252867	-1.401016
6	6.754968	-4.086564	-1.055001
1	4.588831	-4.179319	-0.989409
6	7.861200	-3.246864	-1.148327
1	8.554286	-1.214616	-1.336688
1	6.890572	-5.159492	-0.958299
1	8.862785	-3.665506	-1.121785
1	4.096300	0.557496	-0.147765
134
222: B2-H (Minima)
46	-1.153828	0.426378	0.383193
15	-3.279951	0.370749	1.217673
8	-2.442628	4.565348	-0.183658
6	-2.390411	3.351160	0.399207
7	-1.549207	2.517518	-0.096831
6	-0.906184	3.148954	-1.256189
1	0.176453	3.075921	-1.124317
6	-1.373062	4.607489	-1.149015
1	-0.595734	5.268120	-0.757131
1	-1.772592	5.026919	-2.074477
6	-3.295804	3.188969	1.553245
6	-3.762703	1.942855	2.033310
6	-4.609274	1.931816	3.143962
1	-4.979618	0.981056	3.513706
6	-4.991144	3.109871	3.780749
1	-5.647382	3.066831	4.644771
6	-4.537671	4.332756	3.301262
1	-4.830647	5.258813	3.785537
6	-3.702279	4.367457	2.191342
1	-3.345247	5.317003	1.809649
6	-1.281746	2.421303	-2.554071
1	-0.987572	1.375508	-2.385576
6	-0.466838	2.972494	-3.719611
1	-0.670160	2.406506	-4.633900
1	0.606739	2.916441	-3.513289
1	-0.717496	4.020899	-3.923876
6	-2.778087	2.452784	-2.842530
1	-3.356804	2.033681	-2.015004
1	-3.004071	1.860814	-3.734687
1	-3.132333	3.473287	-3.031590
6	-4.461920	0.262388	-0.174763
6	-4.193021	-0.691915	-1.166123
1	-3.332039	-1.348089	-1.066101
6	-5.014025	-0.787300	-2.284395
1	-4.792401	-1.525839	-3.048790
6	-6.103543	0.070867	-2.430170
1	-6.736195	0.003004	-3.310429
6	-6.377121	1.017526	-1.446272
1	-7.226076	1.686507	-1.554035
6	-5.562362	1.112193	-0.319332
1	-5.780849	1.853588	0.443601
6	-3.851769	-0.919099	2.376472
6	-2.980949	-1.292891	3.407663
1	-2.017502	-0.796000	3.498307
6	-3.331195	-2.307674	4.291363
1	-2.648904	-2.591092	5.087362
6	-4.547130	-2.974094	4.139863
1	-4.814602	-3.777664	4.819708
6	-5.413863	-2.613533	3.111121
1	-6.359815	-3.133074	2.988633
6	-5.071627	-1.586048	2.234509
1	-5.749386	-1.307512	1.432977
6	-0.145314	-1.384066	0.396356
1	0.147169	-1.640848	1.416839
6	0.660642	-0.435996	-0.295901
1	0.706152	-0.467024	-1.382172
6	1.898807	0.128007	0.364514
1	1.683372	0.218765	1.432520
6	-0.986445	-2.408485	-0.254448
6	-1.785973	-3.245859	0.537861
6	-1.069087	-2.572198	-1.645792
6	-2.653935	-4.168685	-0.031892
1	-1.745234	-3.143780	1.619319
6	-1.937113	-3.500003	-2.211437
1	-0.442533	-1.967137	-2.294470
6	-2.755249	-4.313077	-1.418524
1	-3.271750	-4.789243	0.614233
1	-1.973261	-3.592605	-3.294653
6	2.237061	1.511342	-0.147337
6	2.133175	2.626535	0.685434
6	2.662721	1.702027	-1.464696
6	2.443317	3.900556	0.214392
1	1.803788	2.494147	1.712958
6	2.976941	2.975286	-1.929000
1	2.754139	0.842951	-2.125901
6	2.876622	4.097458	-1.101096
1	2.352573	4.749102	0.887645
1	3.312948	3.102781	-2.955784
6	-3.724207	-5.301411	-2.028438
1	-4.174306	-5.865689	-1.199120
6	-3.012271	-6.301953	-2.941245
1	-3.696454	-7.079857	-3.292954
1	-2.593764	-5.803421	-3.822697
1	-2.189259	-6.791523	-2.412290
6	-4.865012	-4.564829	-2.748140
1	-5.277786	-3.818523	-2.058474
1	-4.443484	-4.000474	-3.591634
6	-5.984829	-5.470697	-3.243679
1	-6.802496	-4.882789	-3.672334
1	-5.639400	-6.164195	-4.016463
1	-6.399062	-6.067048	-2.422677
6	3.210177	5.474034	-1.632842
1	3.676646	5.333607	-2.618005
6	4.214616	6.204062	-0.740025
1	4.544241	7.140261	-1.199106
1	3.777312	6.448836	0.234102
1	5.100176	5.586106	-0.564518
6	1.924098	6.286402	-1.852281
1	1.232033	5.674475	-2.444778
1	1.440673	6.448620	-0.878966
6	2.137515	7.623035	-2.550166
1	1.180760	8.114723	-2.750791
1	2.738304	8.308571	-1.945180
1	2.649944	7.487178	-3.509200
6	3.194148	-0.745412	0.283531
16	3.120459	-2.157189	-0.869373
8	2.256622	-3.226491	-0.380625
8	2.864121	-1.541081	-2.178632
16	3.818382	-1.188265	1.963472
8	3.249241	-0.199268	2.886220
8	3.619214	-2.613786	2.230360
6	5.559192	-0.864817	1.833537
6	5.983709	0.434846	1.557085
6	6.453518	-1.907941	2.036014
6	7.347181	0.680896	1.456404
1	5.263952	1.238693	1.426449
6	7.816963	-1.643651	1.940878
1	6.080639	-2.903507	2.247198
6	8.260221	-0.357290	1.646680
1	7.698193	1.683705	1.235439
1	8.530601	-2.447773	2.087907
1	9.324452	-0.158695	1.565705
6	4.794317	-2.750326	-0.880346
6	5.783863	-1.973227	-1.481507
6	5.069975	-3.992395	-0.318038
6	7.088415	-2.450774	-1.497951
1	5.535647	-1.019280	-1.936707
6	6.378317	-4.465246	-0.356912
1	4.269472	-4.561212	0.140987
6	7.382284	-3.694274	-0.938602
1	7.874425	-1.856603	-1.952366
1	6.613360	-5.433923	0.072353
1	8.402730	-4.064468	-0.958020
1	4.007334	-0.147468	-0.138436
6
223: Cs2CO3 (Minima)
6	-0.003518	1.288802	0.035070
8	1.112477	1.919583	-0.120164
8	-1.125170	1.927039	0.079474
8	0.001341	-0.015289	0.145538
55	2.915357	-0.347916	-0.003970
55	-2.913322	-0.349965	-0.015106
59
224: 1 (Minima)
6	-0.226685	1.251940	-0.061507
6	-1.191058	1.105864	0.855014
1	-0.358546	0.928740	-1.092219
1	-0.993117	1.462773	1.866411
6	1.121070	1.812333	0.262188
1	1.125340	2.155990	1.302504
6	-2.514329	0.513662	0.655932
6	-3.449409	0.574694	1.696519
6	-2.901794	-0.121436	-0.534903
6	-4.722693	0.034536	1.551507
1	-3.172321	1.056249	2.631303
6	-4.172075	-0.658449	-0.674165
1	-2.199482	-0.204818	-1.359107
6	-5.110086	-0.591293	0.365703
1	-5.429540	0.097906	2.375421
1	-4.438679	-1.145204	-1.608776
6	2.195314	0.764966	0.066601
6	2.802268	0.575339	-1.174294
6	2.552687	-0.068333	1.128606
6	3.753503	-0.427029	-1.342326
1	2.535456	1.219530	-2.006867
6	3.500660	-1.068468	0.952844
1	2.082953	0.067971	2.100010
6	4.119236	-1.265983	-0.287603
1	4.222746	-0.560756	-2.314118
1	3.765861	-1.700834	1.796059
6	5.167342	-2.339503	-0.478118
6	4.608915	-3.727387	-0.156432
6	6.428233	-2.010624	0.337611
1	5.452338	-2.329238	-1.539386
1	3.695963	-3.921100	-0.727193
1	5.330735	-4.511683	-0.401034
1	4.365329	-3.818612	0.907848
1	6.725488	-0.979874	0.108811
1	6.175376	-2.025141	1.406284
6	-6.497690	-1.169853	0.207612
6	-6.443951	-2.672258	-0.079779
6	-7.286307	-0.396108	-0.861466
1	-7.018729	-1.028911	1.164875
1	-5.853056	-3.192511	0.679830
1	-7.445653	-3.111155	-0.085075
1	-5.986945	-2.871592	-1.055337
1	-7.219370	0.673854	-0.629652
1	-6.794193	-0.528710	-1.834180
6	-8.751235	-0.800396	-0.966153
1	-9.280983	-0.162908	-1.680551
1	-8.867352	-1.835349	-1.301665
1	-9.255327	-0.705393	0.002298
6	7.601027	-2.945818	0.072654
1	8.492289	-2.616291	0.615296
1	7.386109	-3.971391	0.387541
1	7.850854	-2.970086	-0.994103
8	1.319650	2.928540	-0.625731
6	2.271277	3.856056	-0.385710
8	2.441835	4.717689	-1.216876
6	3.036173	3.781683	0.905657
1	2.367815	3.945356	1.757067
1	3.507668	2.803978	1.035430
1	3.796737	4.560578	0.897168
82
225: 2-F (Minima)
6	2.233976	0.384238	-1.261537
1	2.031588	0.412576	-2.332266
6	1.201212	0.270509	-0.418607
1	1.355091	0.263279	0.656084
6	-0.218137	0.160988	-0.898181
1	-0.196705	-0.018277	-1.980776
6	3.643143	0.485618	-0.881266
6	4.578791	0.934906	-1.820656
6	4.109504	0.137179	0.396121
6	5.923967	1.057786	-1.489540
1	4.243293	1.196833	-2.821246
6	5.452117	0.258966	0.719557
1	3.416812	-0.256287	1.134379
6	6.386841	0.725934	-0.215043
1	6.629983	1.414572	-2.235744
1	5.782405	-0.025311	1.715362
6	-1.062837	1.404558	-0.655343
6	-2.274328	1.575192	-1.332985
6	-0.630659	2.422823	0.194356
6	-3.035179	2.723296	-1.151548
1	-2.626882	0.802959	-2.009061
6	-1.392058	3.575560	0.364633
1	0.310104	2.320756	0.723936
6	-2.605601	3.750042	-0.303451
1	-3.973733	2.823183	-1.690214
1	-1.030090	4.360378	1.024491
6	7.848624	0.868540	0.143446
1	8.373756	1.202478	-0.762377
6	8.451752	-0.473017	0.566608
1	9.531796	-0.392153	0.718689
1	8.008227	-0.827468	1.503596
1	8.275800	-1.236329	-0.197048
6	8.037552	1.958898	1.210689
1	7.520526	2.864645	0.870894
1	7.530757	1.646610	2.133523
6	9.494131	2.289824	1.509563
1	9.567608	3.125781	2.211874
1	10.023772	1.441463	1.953329
1	10.027856	2.574817	0.595780
6	-3.413041	5.016838	-0.126705
1	-2.814961	5.697611	0.494874
6	-4.719687	4.732863	0.617525
1	-5.296154	5.648237	0.778254
1	-5.346619	4.032001	0.055011
1	-4.515585	4.293703	1.598699
6	-3.645784	5.716620	-1.475101
1	-2.684018	5.782562	-1.998030
1	-4.292195	5.089112	-2.102511
6	-4.249184	7.109966	-1.352338
1	-4.322405	7.589867	-2.332964
1	-5.255949	7.085477	-0.924469
1	-3.631088	7.750758	-0.713493
6	-0.888042	-1.107990	-0.359929
16	-1.277654	-1.100180	1.477269
8	-1.195237	-2.485528	1.940854
8	-0.459873	-0.067668	2.112843
16	0.140800	-2.598084	-0.843259
8	0.443330	-2.366368	-2.258744
8	1.213365	-2.771249	0.133965
6	-0.980597	-3.967455	-0.757499
6	-1.898439	-4.147427	-1.791689
6	-0.879523	-4.857688	0.307971
6	-2.754479	-5.241178	-1.737627
1	-1.933037	-3.449805	-2.620690
6	-1.735540	-5.952793	0.341156
1	-0.150986	-4.680670	1.089701
6	-2.673235	-6.138409	-0.673474
1	-3.479611	-5.396710	-2.529799
1	-1.670834	-6.660708	1.161055
1	-3.342103	-6.992964	-0.638305
6	-2.982558	-0.624768	1.516135
6	-3.319884	0.703879	1.753678
6	-3.944016	-1.619604	1.337854
6	-4.668203	1.039954	1.818837
1	-2.544937	1.452732	1.877211
6	-5.285308	-1.263873	1.397596
1	-3.641122	-2.647225	1.166641
6	-5.644016	0.062599	1.637821
1	-4.955773	2.068367	2.006909
1	-6.050305	-2.021367	1.261538
1	-6.693832	0.335345	1.686328
9	-2.085679	-1.312484	-0.987869
82
226: 2-H (Minima)
6	-2.376239	0.226577	1.207328
1	-2.193266	0.224247	2.282484
6	-1.318744	0.206981	0.387045
1	-1.442871	0.199855	-0.691974
6	0.090089	0.193099	0.900823
1	0.049771	0.039717	1.986693
6	-3.787340	0.248611	0.819953
6	-4.765329	0.294545	1.820837
6	-4.220174	0.223316	-0.515651
6	-6.119390	0.316282	1.503571
1	-4.456065	0.311920	2.863190
6	-5.570724	0.243926	-0.826553
1	-3.493666	0.182719	-1.321862
6	-6.549502	0.291001	0.176306
1	-6.857166	0.351637	2.301721
1	-5.871333	0.220949	-1.870937
6	0.883318	1.471497	0.663763
6	2.083827	1.666859	1.353228
6	0.458227	2.462975	-0.217351
6	2.850133	2.806633	1.147242
1	2.427427	0.918242	2.064786
6	1.226032	3.607601	-0.417955
1	-0.473232	2.338917	-0.758772
6	2.436016	3.799390	0.251573
1	3.782357	2.923309	1.693397
1	0.876885	4.368130	-1.112280
6	-8.021381	0.327103	-0.166591
1	-8.575886	0.309489	0.782104
6	-8.435225	-0.905398	-0.974098
1	-9.517799	-0.934572	-1.126931
1	-7.958558	-0.909668	-1.960548
1	-8.143570	-1.824364	-0.457236
6	-8.376183	1.641824	-0.880220
1	-7.987279	2.473443	-0.279960
1	-7.842647	1.682396	-1.839242
6	-9.868626	1.839991	-1.112153
1	-10.068197	2.824469	-1.546276
1	-10.279602	1.090992	-1.795730
1	-10.425028	1.772475	-0.170382
6	3.266934	5.040365	0.013607
1	2.693433	5.689464	-0.662556
6	4.581900	4.685023	-0.684784
1	5.165449	5.579471	-0.920336
1	5.198326	4.037104	-0.051276
1	4.388379	4.157052	-1.623833
6	3.486907	5.820352	1.318985
1	2.514736	5.947855	1.810355
1	4.097972	5.216777	2.002923
6	4.135848	7.184483	1.122406
1	4.196701	7.726848	2.070781
1	5.152769	7.102001	0.726892
1	3.555695	7.798528	0.424420
6	0.901824	-1.015170	0.392120
16	1.200630	-1.066692	-1.430371
8	0.990742	-2.435846	-1.902623
8	0.473763	0.032369	-2.066009
16	0.233372	-2.579595	1.073094
8	0.082059	-2.300192	2.506189
8	-0.909187	-3.054466	0.297715
6	1.596800	-3.700097	0.876414
6	2.711011	-3.542881	1.699655
6	1.532343	-4.688388	-0.100190
6	3.800712	-4.386789	1.516383
1	2.721062	-2.781853	2.473799
6	2.626119	-5.532592	-0.264927
1	0.649962	-4.768568	-0.723533
6	3.757856	-5.375525	0.533952
1	4.679379	-4.276279	2.143408
1	2.596542	-6.309021	-1.022466
1	4.611371	-6.031565	0.393319
6	2.940999	-0.725086	-1.493513
6	3.375644	0.593357	-1.596323
6	3.825513	-1.797577	-1.388227
6	4.745495	0.837981	-1.596309
1	2.657207	1.404236	-1.666236
6	5.190512	-1.533250	-1.385106
1	3.449076	-2.813480	-1.317621
6	5.646683	-0.219518	-1.488414
1	5.108242	1.857379	-1.675050
1	5.896589	-2.353572	-1.305120
1	6.713684	-0.018655	-1.485189
1	1.908768	-0.967363	0.818372
37
227: 5 (Minima)
6	0.134598	0.275745	0.310756
1	-1.758810	-1.119771	2.554643
9	0.354126	1.510100	0.929737
16	0.580246	0.407480	-1.365913
8	0.199258	-0.838053	-2.052654
8	-0.036423	1.672247	-1.814842
16	0.831103	-0.961132	1.316060
8	0.204873	-0.830365	2.645978
8	0.717611	-2.240501	0.594806
6	2.558896	-0.641456	1.580468
6	2.928916	0.386059	2.447986
6	3.506557	-1.364952	0.861105
6	4.278817	0.683911	2.599522
1	2.170893	0.928014	3.002527
6	4.853190	-1.058878	1.025178
1	3.183410	-2.155056	0.192525
6	5.238177	-0.036615	1.890019
1	4.582277	1.476888	3.276156
1	5.602137	-1.616427	0.471779
1	6.290926	0.199881	2.012072
6	2.334291	0.597123	-1.587921
6	2.986708	1.633632	-0.918414
6	3.030579	-0.307136	-2.383583
6	4.361456	1.766143	-1.064531
1	2.427842	2.310016	-0.280871
6	4.406524	-0.154018	-2.532987
1	2.491312	-1.110812	-2.873133
6	5.069242	0.878948	-1.875665
1	4.883642	2.559917	-0.539885
1	4.960613	-0.847044	-3.158706
1	6.143478	0.990424	-1.987848
6	-3.084647	-0.170125	1.578491
8	-2.511149	-1.369182	1.992425
8	-2.827688	0.840617	2.264822
8	-3.778379	-0.263178	0.538949
55	-2.130554	-2.529352	-0.830828
55	-2.562375	2.582961	-0.172402
14
228: 6 (Minima)
1	0.581472	-3.566599	1.344777
6	-0.304904	-2.503526	0.060668
8	0.864403	-3.079786	0.561282
8	-1.349804	-2.727843	0.705958
8	-0.129724	-1.803203	-0.959168
55	2.355902	-0.211673	-0.094399
55	-2.440565	0.074466	-0.140288
6	0.464795	2.657752	0.278345
8	-0.035082	1.612322	0.784722
8	1.582377	2.747290	-0.284906
6	-0.404442	3.920341	0.338000
1	-0.859441	4.027831	1.327117
1	0.168436	4.818127	0.095858
1	-1.224047	3.829375	-0.385138
31
229: a-F(DCM) (Minima)
6	-2.891173	-0.393701	-1.220791
6	-3.633091	-1.567431	-1.171965
6	-3.945082	-2.144941	0.058401
6	-3.523320	-1.556322	1.249217
6	-2.776267	-0.384192	1.220208
6	-2.475738	0.176473	-0.018753
16	-1.487538	1.634201	-0.075597
8	-1.418969	2.241958	1.250552
8	-1.857762	2.422103	-1.250009
6	0.214974	1.043127	-0.449473
9	0.280246	0.713243	-1.760111
1	0.876978	1.883790	-0.213206
16	0.766919	-0.429635	0.505460
8	0.519763	-0.136301	1.916047
8	0.181533	-1.598903	-0.144440
6	2.505603	-0.405897	0.190575
6	3.347950	0.215674	1.110259
6	4.712142	0.245412	0.842778
6	5.206996	-0.331744	-0.325877
6	4.347838	-0.948337	-1.234500
6	2.981426	-0.991348	-0.981682
1	2.295850	-1.476139	-1.668114
1	4.742284	-1.399834	-2.138881
1	6.273031	-0.303480	-0.529044
1	5.388835	0.716586	1.548042
1	2.938538	0.651242	2.015671
1	-2.425630	0.090637	2.129612
1	-3.774633	-2.010809	2.201890
1	-4.524589	-3.062488	0.088825
1	-3.969739	-2.030787	-2.093533
1	-2.643319	0.077539	-2.165646
30
230: a-F-(DCM) (Minima)
6	-1.967687	-0.420265	0.493946
9	-1.549693	-0.701962	1.798425
16	-1.759216	1.278078	0.191039
8	-2.331778	1.609134	-1.120902
8	-2.285537	1.956908	1.387857
16	-1.237123	-1.600202	-0.549154
8	-1.713751	-2.916758	-0.092603
8	-1.456408	-1.209242	-1.950177
6	0.524935	-1.617710	-0.276803
6	1.025120	-2.139513	0.916443
6	1.370865	-1.051013	-1.226518
6	2.395224	-2.096844	1.152234
1	0.348091	-2.579135	1.640279
6	2.739772	-1.018212	-0.982135
1	0.949166	-0.646677	-2.139926
6	3.251630	-1.538487	0.204542
1	2.795883	-2.503670	2.076073
1	3.406719	-0.578406	-1.717324
1	4.320900	-1.507703	0.392616
6	-0.029907	1.709719	0.109447
6	0.787715	1.429977	1.205577
6	0.488197	2.276522	-1.050632
6	2.139867	1.740204	1.135797
1	0.367783	0.963226	2.089876
6	1.842862	2.595894	-1.104434
1	-0.174374	2.462134	-1.889362
6	2.666212	2.329870	-0.013807
1	2.787244	1.518019	1.978559
1	2.254794	3.048547	-2.001661
1	3.723432	2.574134	-0.060451
7
231: OAc- (Minima)
8	0.709381	1.149489	0.001658
6	0.200737	0.000363	-0.007916
8	0.798563	-1.103798	0.001750
6	-1.344801	-0.043147	-0.002814
1	-1.715530	0.265857	0.982324
1	-1.751690	0.668909	-0.728802
1	-1.731950	-1.043586	-0.216407
111
232: B01 (Minima)
46	0.072887	-0.117255	0.572788
15	-1.422198	1.593651	0.806386
8	2.376827	3.251603	-0.957719
6	1.454149	2.621364	-0.203969
7	1.382256	1.347888	-0.341956
6	2.327699	0.940843	-1.386392
1	2.962471	0.152226	-0.976780
6	3.137965	2.223010	-1.624514
1	4.126248	2.182927	-1.157385
1	3.240909	2.509692	-2.672888
6	0.686592	3.496861	0.701114
6	-0.582521	3.170915	1.237076
6	-1.191142	4.081756	2.102839
1	-2.166366	3.845373	2.515921
6	-0.579095	5.286114	2.442254
1	-1.077879	5.970365	3.121944
6	0.659966	5.608505	1.902743
1	1.145108	6.546102	2.154600
6	1.281684	4.719524	1.034054
1	2.248999	4.961302	0.608775
6	1.588785	0.373039	-2.605431
1	0.960390	-0.433775	-2.200742
6	2.588084	-0.234590	-3.584724
1	2.068123	-0.719580	-4.416577
1	3.221520	-0.980337	-3.093233
1	3.244372	0.532290	-4.014471
6	0.676324	1.389957	-3.280565
1	-0.055003	1.802731	-2.580195
1	0.119810	0.917245	-4.095673
1	1.246783	2.219411	-3.715471
6	-2.193257	1.977916	-0.807455
6	-2.716799	0.898805	-1.533360
1	-2.677506	-0.104482	-1.115800
6	-3.266370	1.106246	-2.793543
1	-3.662739	0.262538	-3.350207
6	-3.292560	2.386920	-3.345336
1	-3.711622	2.544800	-4.334831
6	-2.776902	3.462286	-2.626930
1	-2.797060	4.461861	-3.051496
6	-2.231478	3.261219	-1.359895
1	-1.829748	4.104290	-0.805496
6	-2.843736	1.511772	1.948583
6	-2.679974	0.772564	3.125434
1	-1.726507	0.284964	3.315446
6	-3.732266	0.642266	4.026331
1	-3.597060	0.065786	4.936782
6	-4.963123	1.234514	3.748232
1	-5.789330	1.122638	4.444225
6	-5.137013	1.961748	2.572213
1	-6.097221	2.418937	2.351668
6	-4.081388	2.103177	1.675114
1	-4.219172	2.668052	0.757390
6	0.752964	-2.115102	0.591348
6	-0.565282	-2.012064	1.129897
1	0.901821	-2.502982	-0.417654
1	-0.667432	-2.086592	2.212755
6	1.925717	-2.337654	1.495744
1	1.729253	-1.906625	2.480431
6	-1.803024	-2.311132	0.383486
6	-3.041105	-2.215938	1.037447
6	-1.824545	-2.644477	-0.981284
6	-4.236434	-2.412018	0.357029
1	-3.059754	-1.954310	2.092473
6	-3.023366	-2.846706	-1.655535
1	-0.889913	-2.731753	-1.528133
6	-4.256932	-2.729040	-1.003948
1	-5.177978	-2.316281	0.894118
1	-2.994641	-3.098195	-2.713455
6	3.203306	-1.782733	0.927251
6	3.762679	-0.618423	1.451322
6	3.818738	-2.380905	-0.175826
6	4.895621	-0.051114	0.872069
1	3.294134	-0.139966	2.307901
6	4.951145	-1.814124	-0.749906
1	3.406024	-3.298556	-0.585561
6	5.504620	-0.631423	-0.243388
1	5.312362	0.862238	1.290709
1	5.408465	-2.299065	-1.608586
6	6.739804	-0.015324	-0.862197
6	6.567984	0.216225	-2.364842
6	7.976712	-0.871018	-0.542862
1	6.886907	0.964152	-0.385313
1	5.658046	0.786616	-2.573961
1	7.413227	0.772883	-2.778860
1	6.496889	-0.732211	-2.908313
1	8.000662	-1.046740	0.539539
1	7.853085	-1.857816	-1.009103
6	-5.564655	-2.920199	-1.739134
6	-5.653121	-4.306905	-2.380061
6	-5.782034	-1.791115	-2.758881
1	-6.368614	-2.843398	-0.993288
1	-5.471110	-5.089455	-1.637482
1	-6.639593	-4.482757	-2.819112
1	-4.908916	-4.421384	-3.176151
1	-5.630072	-0.833918	-2.245228
1	-4.998973	-1.853866	-3.527351
6	-7.153561	-1.797889	-3.421392
1	-7.277250	-0.926873	-4.072440
1	-7.307836	-2.690591	-4.035110
1	-7.951579	-1.767964	-2.670805
6	9.295866	-0.250745	-0.984720
1	10.142624	-0.861251	-0.656588
1	9.360766	-0.158462	-2.073064
1	9.421944	0.750425	-0.557091
8	0.936577	-3.737913	3.598082
6	1.570694	-4.340285	2.755385
8	2.144899	-3.774904	1.690130
6	1.800143	-5.824885	2.762863
1	2.839238	-6.056982	2.520237
1	1.534595	-6.234406	3.736831
1	1.170701	-6.286232	1.995416
111
233: TSB0 (TS, IF = 221.25i cm**-1)
46	0.163635	-0.070937	0.453210
15	-1.498867	1.437127	0.775220
8	2.235132	3.590550	-0.534484
6	1.348443	2.801183	0.093468
7	1.414277	1.547390	-0.177818
6	2.435811	1.348615	-1.214365
1	3.132353	0.580939	-0.868730
6	3.122126	2.720292	-1.270822
1	4.091513	2.726287	-0.765111
1	3.232371	3.130971	-2.275951
6	0.445640	3.498725	1.027591
6	-0.819572	3.009717	1.427193
6	-1.576479	3.766026	2.324207
1	-2.551662	3.400930	2.630254
6	-1.107279	4.976059	2.829081
1	-1.716357	5.539579	3.529038
6	0.133172	5.457526	2.428767
1	0.509004	6.400120	2.813279
6	0.897868	4.724919	1.528868
1	1.866012	5.094287	1.210826
6	1.794512	0.863632	-2.522495
1	1.261702	-0.060255	-2.252606
6	2.875873	0.515441	-3.540008
1	2.429523	0.094235	-4.445841
1	3.581660	-0.215037	-3.132903
1	3.445328	1.403345	-3.840044
6	0.776951	1.848138	-3.087696
1	-0.017198	2.065851	-2.368218
1	0.304975	1.431878	-3.982800
1	1.248238	2.794332	-3.379051
6	-2.318980	1.929373	-0.776151
6	-2.776029	0.902914	-1.614638
1	-2.672459	-0.135059	-1.309716
6	-3.349962	1.211463	-2.842589
1	-3.698420	0.410216	-3.486952
6	-3.464253	2.540798	-3.248715
1	-3.902279	2.778716	-4.213533
6	-3.014056	3.562624	-2.417040
1	-3.103501	4.599055	-2.728690
6	-2.445762	3.261056	-1.181008
1	-2.095943	4.062564	-0.537545
6	-2.844025	1.001818	1.918941
6	-2.485431	0.408319	3.136461
1	-1.434258	0.264177	3.375297
6	-3.467552	-0.016723	4.023014
1	-3.182536	-0.476624	4.964384
6	-4.815299	0.126712	3.690851
1	-5.582752	-0.220811	4.376004
6	-5.175564	0.709277	2.478742
1	-6.223812	0.819594	2.217300
6	-4.193936	1.151922	1.594447
1	-4.477880	1.601891	0.648016
6	0.737052	-2.160491	0.389053
6	-0.588408	-1.960420	0.898797
1	0.900749	-2.550466	-0.611835
1	-0.692184	-2.000131	1.984343
6	1.845597	-1.848221	1.200729
1	1.636766	-1.459966	2.192210
6	-1.810708	-2.295703	0.145733
6	-3.049718	-2.263624	0.800484
6	-1.812480	-2.581435	-1.229470
6	-4.235432	-2.473431	0.106603
1	-3.080572	-2.042724	1.863888
6	-3.000344	-2.803792	-1.914963
1	-0.875519	-2.609917	-1.778287
6	-4.238838	-2.744092	-1.263682
1	-5.181208	-2.421280	0.641335
1	-2.960749	-3.016845	-2.980480
6	3.180267	-1.575700	0.652045
6	4.019566	-0.687332	1.332483
6	3.626169	-2.107734	-0.564556
6	5.241864	-0.303708	0.791234
1	3.692336	-0.273553	2.282867
6	4.851794	-1.729943	-1.095807
1	3.008213	-2.819362	-1.103840
6	5.675727	-0.806400	-0.437867
1	5.868841	0.404432	1.327816
1	5.169914	-2.154920	-2.044428
6	6.991170	-0.365386	-1.037357
6	6.768545	0.349133	-2.372921
6	7.963521	-1.549276	-1.159025
1	7.439186	0.356481	-0.340393
1	6.056732	1.172775	-2.259413
1	7.702055	0.763615	-2.763869
1	6.365590	-0.338385	-3.124912
1	8.007765	-2.057772	-0.188332
1	7.552519	-2.280189	-1.867860
6	-5.537055	-2.936287	-2.014448
6	-5.580346	-4.285643	-2.734196
6	-5.781729	-1.756275	-2.968920
1	-6.345474	-2.926015	-1.269827
1	-5.372559	-5.103812	-2.038376
1	-6.561650	-4.466346	-3.182277
1	-4.835167	-4.330110	-3.536200
1	-5.658223	-0.825965	-2.400851
1	-4.994161	-1.753649	-3.735305
6	-7.150004	-1.763961	-3.637773
1	-7.295049	-0.861625	-4.239813
1	-7.276608	-2.624801	-4.301203
1	-7.951381	-1.798195	-2.891049
6	9.370632	-1.153162	-1.587379
1	10.038337	-2.019982	-1.579519
1	9.388640	-0.734821	-2.598317
1	9.791409	-0.402841	-0.908455
8	1.038338	-2.724982	3.833622
6	1.736310	-3.629181	3.336398
8	2.345283	-3.597112	2.213606
6	1.875492	-4.946272	4.097338
1	2.829484	-5.431768	3.880402
1	1.769798	-4.781738	5.171927
1	1.075224	-5.623439	3.778348
111
234: B02 (Minima)
46	0.344892	0.103726	0.594132
15	-1.463884	1.216435	-0.269870
8	2.299014	2.954721	-1.965550
6	1.366132	2.470503	-1.132654
7	1.544786	1.266152	-0.720899
6	2.720201	0.713293	-1.412676
1	3.388191	0.272730	-0.669285
6	3.349272	1.966232	-2.032058
1	4.198181	2.341339	-1.454209
1	3.637804	1.857858	-3.078532
6	0.271650	3.401465	-0.820144
6	-1.019069	2.987200	-0.431835
6	-1.990385	3.961008	-0.197567
1	-2.989628	3.654082	0.092384
6	-1.700045	5.317369	-0.323348
1	-2.474170	6.052696	-0.127055
6	-0.425167	5.721507	-0.699889
1	-0.187089	6.775683	-0.797863
6	0.549982	4.765530	-0.956355
1	1.546076	5.068804	-1.257600
6	2.309993	-0.383001	-2.407655
1	1.791666	-1.141558	-1.803472
6	3.549062	-1.021620	-3.027585
1	3.265603	-1.866652	-3.662395
1	4.237242	-1.385826	-2.259866
1	4.091511	-0.309170	-3.660505
6	1.347934	0.113828	-3.480677
1	0.441759	0.544618	-3.048863
1	1.041151	-0.714989	-4.125860
1	1.817253	0.868582	-4.122680
6	-1.991264	0.752574	-1.951749
6	-2.235532	-0.603825	-2.201216
1	-2.126859	-1.327572	-1.398949
6	-2.624719	-1.023344	-3.467999
1	-2.818340	-2.076620	-3.649648
6	-2.755012	-0.095849	-4.501129
1	-3.047167	-0.424748	-5.493962
6	-2.509919	1.253284	-4.258335
1	-2.611795	1.978460	-5.060178
6	-2.135909	1.681237	-2.986297
1	-1.951207	2.735237	-2.803648
6	-2.992685	1.243468	0.714348
6	-2.871743	1.604927	2.063150
1	-1.884817	1.871091	2.446008
6	-4.000774	1.621224	2.874207
1	-3.907759	1.906086	3.918613
6	-5.245635	1.264918	2.353565
1	-6.124197	1.270392	2.992237
6	-5.361887	0.903636	1.014082
1	-6.329390	0.626557	0.605369
6	-4.238340	0.895977	0.189896
1	-4.333997	0.613328	-0.853817
6	0.768307	-1.821267	1.532784
6	-0.535498	-1.359607	1.878013
1	0.885266	-2.684296	0.881783
1	-0.626918	-0.768649	2.790141
6	1.854594	-0.992206	1.827133
1	1.750982	-0.251831	2.631556
6	-1.764555	-2.057793	1.467805
6	-2.963048	-1.796241	2.140373
6	-1.803348	-2.955184	0.389906
6	-4.158963	-2.365153	1.719853
1	-2.960729	-1.111462	2.983091
6	-2.999947	-3.525311	-0.022819
1	-0.894791	-3.183559	-0.160933
6	-4.206773	-3.223091	0.619691
1	-5.079503	-2.115318	2.241433
1	-2.995284	-4.197414	-0.876770
6	3.231652	-1.190223	1.375593
6	4.184144	-0.239810	1.771437
6	3.648389	-2.241736	0.546708
6	5.498002	-0.321789	1.326021
1	3.861910	0.570880	2.420613
6	4.965633	-2.323113	0.117120
1	2.939827	-3.000301	0.226353
6	5.913037	-1.357686	0.484856
1	6.217502	0.433411	1.633653
1	5.260556	-3.148543	-0.525962
6	7.338734	-1.433704	-0.011140
6	7.392211	-1.331102	-1.537795
6	8.035969	-2.696971	0.518078
1	7.872439	-0.566959	0.402846
1	6.866476	-0.436434	-1.885305
1	8.423474	-1.275997	-1.897868
1	6.919335	-2.200751	-2.007852
1	7.887165	-2.741185	1.603806
1	7.535436	-3.582795	0.105038
6	-5.532962	-3.719418	0.091759
6	-5.511374	-5.201670	-0.279185
6	-5.964244	-2.827026	-1.086520
1	-6.273434	-3.582358	0.892465
1	-5.126589	-5.806392	0.547341
1	-6.516117	-5.560774	-0.518303
1	-4.880393	-5.387338	-1.155368
1	-5.909223	-1.781597	-0.758213
1	-5.223978	-2.929801	-1.892121
6	-7.360318	-3.120687	-1.618836
1	-7.639667	-2.403472	-2.396805
1	-7.429405	-4.121738	-2.055191
1	-8.107525	-3.053302	-0.819916
6	9.526306	-2.757924	0.209000
1	9.985619	-3.633684	0.677423
1	9.719345	-2.822258	-0.866111
1	10.042665	-1.868669	0.587816
8	0.244248	2.075293	2.430178
6	0.654006	1.802900	3.597287
8	1.762772	1.300327	3.898747
6	-0.335152	2.068516	4.736820
1	0.169562	2.112682	5.704306
1	-0.894906	2.992128	4.564479
1	-1.063346	1.248163	4.769489
134
235: TSB'-F (TS, IF = 282.97i cm**-1)
46	-1.491688	0.395916	0.326600
15	-2.596565	-1.576107	0.804405
8	-5.309226	1.930946	1.637949
6	-4.244042	1.113018	1.626106
7	-3.267365	1.462995	0.869351
6	-3.690038	2.641925	0.097202
1	-2.905207	3.401025	0.152716
6	-4.948538	3.086948	0.850865
1	-4.759950	3.915022	1.539816
1	-5.797410	3.330877	0.210607
6	-4.360023	-0.068393	2.495669
6	-3.701354	-1.294219	2.255753
6	-3.931017	-2.350654	3.141815
1	-3.442739	-3.303228	2.965242
6	-4.769789	-2.210295	4.243665
1	-4.920791	-3.050508	4.914332
6	-5.410451	-0.999209	4.476656
1	-6.065112	-0.876302	5.333356
6	-5.211946	0.059090	3.599898
1	-5.713789	1.005634	3.765193
6	-3.904148	2.273092	-1.379919
1	-2.934331	1.885550	-1.723435
6	-4.237419	3.520410	-2.191635
1	-4.299438	3.276873	-3.256592
1	-3.472226	4.291483	-2.064303
1	-5.205412	3.944092	-1.898858
6	-4.949734	1.181098	-1.578572
1	-4.688002	0.264165	-1.044056
1	-5.031592	0.928104	-2.640006
1	-5.942444	1.504449	-1.243856
6	-3.722115	-2.296365	-0.438526
6	-3.179980	-2.592928	-1.696594
1	-2.122588	-2.424376	-1.880979
6	-3.986195	-3.117071	-2.700256
1	-3.554015	-3.353615	-3.668367
6	-5.345022	-3.327982	-2.466944
1	-5.977042	-3.726605	-3.254893
6	-5.889953	-3.025038	-1.222138
1	-6.947471	-3.187558	-1.036078
6	-5.082512	-2.517070	-0.206282
1	-5.514798	-2.291460	0.763581
6	-1.586916	-2.979441	1.386685
6	-0.601269	-2.704218	2.343015
1	-0.455785	-1.683220	2.689387
6	0.189563	-3.727927	2.850147
1	0.955182	-3.502143	3.586196
6	0.016203	-5.033730	2.392816
1	0.641578	-5.832553	2.780058
6	-0.953372	-5.309755	1.433057
1	-1.089011	-6.325089	1.071622
6	-1.758353	-4.288348	0.932892
1	-2.518502	-4.511697	0.190750
6	0.908134	-0.441989	-0.068311
1	0.952163	-0.521806	1.011588
6	0.419105	0.765626	-0.623670
1	0.388399	0.848640	-1.706262
6	0.045493	1.870853	0.174884
1	0.399356	1.860211	1.207991
6	0.927487	-1.713462	-0.814150
6	1.470657	-2.852926	-0.215309
6	0.370121	-1.839716	-2.092599
6	1.414473	-4.084505	-0.854784
1	1.948705	-2.759387	0.753453
6	0.322767	-3.071700	-2.729465
1	-0.066037	-0.975614	-2.584280
6	0.825142	-4.223388	-2.112321
1	1.821708	-4.961417	-0.358119
1	-0.136765	-3.140173	-3.712307
6	-0.285557	3.204858	-0.336255
6	-0.450325	4.255473	0.580611
6	-0.481578	3.493151	-1.693912
6	-0.818729	5.527669	0.164160
1	-0.294058	4.057860	1.638616
6	-0.840300	4.771137	-2.105904
1	-0.360879	2.713034	-2.439953
6	-1.027897	5.811168	-1.190358
1	-0.943760	6.311942	0.906565
1	-0.988414	4.966230	-3.165677
6	0.670232	-5.584586	-2.749475
1	1.267295	-6.291347	-2.156202
6	1.193014	-5.618067	-4.185826
1	1.184766	-6.635917	-4.585980
1	0.579246	-4.997613	-4.848116
1	2.220250	-5.245240	-4.234078
6	-0.799371	-6.029478	-2.648231
1	-1.116279	-5.915684	-1.604455
1	-1.419669	-5.333194	-3.229182
6	-1.055189	-7.459424	-3.104885
1	-2.098628	-7.742672	-2.934942
1	-0.848864	-7.591581	-4.171359
1	-0.424259	-8.166257	-2.553977
6	-1.460905	7.185043	-1.648840
1	-1.523275	7.156888	-2.745779
6	-0.432976	8.251689	-1.264618
1	-0.694975	9.226912	-1.684841
1	-0.368745	8.363008	-0.176525
1	0.561376	7.982856	-1.633000
6	-2.867233	7.509682	-1.118427
1	-3.529735	6.670397	-1.364511
1	-2.831861	7.557786	-0.021774
6	-3.460234	8.798699	-1.672306
1	-4.489009	8.935566	-1.325246
1	-2.889616	9.678731	-1.360726
1	-3.477768	8.783692	-2.767949
6	3.116046	0.105610	0.068107
9	3.042309	1.447104	-0.244510
16	4.187856	-0.637900	-1.119746
8	4.546370	-1.981167	-0.652610
8	3.526704	-0.455411	-2.418114
16	3.452629	-0.046297	1.794405
8	2.523207	0.903905	2.429044
8	3.369977	-1.466156	2.157548
6	5.099721	0.505864	2.160065
6	5.438405	1.834579	1.901909
6	6.024899	-0.401887	2.666066
6	6.734008	2.257209	2.170076
1	4.701377	2.517669	1.494097
6	7.315394	0.040042	2.944101
1	5.723837	-1.429570	2.838382
6	7.667797	1.364246	2.696231
1	7.017118	3.285131	1.967274
1	8.046151	-0.652776	3.349804
1	8.677481	1.703172	2.907628
6	5.679242	0.332190	-1.180366
6	5.643280	1.607333	-1.744909
6	6.848870	-0.191031	-0.636407
6	6.805988	2.369661	-1.756381
1	4.722911	1.987831	-2.173148
6	8.006693	0.579230	-0.661312
1	6.839204	-1.186114	-0.206164
6	7.984512	1.856850	-1.216002
1	6.793483	3.363771	-2.192656
1	8.925104	0.182689	-0.240138
1	8.889883	2.456360	-1.228495
73
236: C1-F (Minima)
6	0.374064	2.773522	0.581391
8	1.283734	2.322496	-0.125784
6	-0.548453	3.831118	0.154635
6	-0.437980	4.409135	-1.113789
6	-1.313197	5.418700	-1.488635
6	-2.303016	5.847890	-0.601999
6	-2.418664	5.269587	0.661644
6	-1.539917	4.262407	1.041202
1	-1.624313	3.789692	2.016472
1	-3.192935	5.604010	1.345197
1	-2.988355	6.636399	-0.899325
1	-1.231519	5.873047	-2.471407
1	0.334133	4.051554	-1.787216
16	-0.874777	-0.096441	1.782845
6	-1.444072	0.902576	0.472636
9	-2.731211	1.326220	0.717388
16	-1.320893	0.328826	-1.165236
6	-2.477312	-0.985040	-1.451936
6	-2.030868	-2.299291	-1.556079
6	-2.968164	-3.314815	-1.711782
6	-4.327589	-3.013235	-1.750339
6	-4.760200	-1.692547	-1.640181
6	-3.835379	-0.665564	-1.490738
1	-4.157363	0.367018	-1.411790
1	-5.820065	-1.460740	-1.674186
1	-5.054503	-3.811313	-1.866557
1	-2.634194	-4.343934	-1.796508
1	-0.969188	-2.513407	-1.524529
8	-1.703944	1.434844	-2.045158
8	0.039615	-0.255592	-1.290393
6	-1.621175	-1.705675	1.773539
6	-0.824087	-2.840091	1.654840
6	-1.437696	-4.088921	1.613451
6	-2.825324	-4.187183	1.672016
6	-3.611287	-3.038958	1.772797
6	-3.013433	-1.786753	1.827171
1	-3.614368	-0.885944	1.895180
1	-4.692991	-3.119512	1.803111
1	-3.300033	-5.162715	1.631265
1	-0.829264	-4.983938	1.528746
1	0.253554	-2.736147	1.598826
8	-1.285512	0.595213	3.010001
8	0.575466	-0.315744	1.554323
1	0.309051	2.497284	1.646210
1	2.872205	-1.264400	0.930700
6	3.045498	-0.775171	-2.817585
1	3.755390	0.050877	-2.922098
1	3.134116	-1.406805	-3.708256
1	2.033546	-0.359170	-2.796192
14	3.385911	-1.789031	-1.275497
6	5.078000	-2.596142	-1.426660
1	5.330584	-3.167056	-0.527450
1	5.088317	-3.285256	-2.278506
1	5.868332	-1.856522	-1.592224
6	2.066128	-3.102173	-1.028352
1	1.973034	-3.742291	-1.911583
1	2.296591	-3.743784	-0.170758
1	1.098271	-2.623810	-0.849593
7	3.258593	-0.732230	0.150210
14	4.542991	0.341326	0.747763
6	5.976526	-0.636864	1.474053
1	5.627966	-1.305606	2.268674
1	6.483252	-1.245333	0.719686
1	6.715906	0.042507	1.912664
6	5.124241	1.386821	-0.697130
1	4.286091	1.924790	-1.151966
1	5.853596	2.128013	-0.353662
1	5.607102	0.784412	-1.473372
6	3.805318	1.417074	2.097516
1	3.029889	2.071660	1.688318
1	3.354254	0.807310	2.887664
1	4.579097	2.042393	2.555442
3	1.484999	0.364628	-0.072139
73
237: TSC-F (TS, IF = 112.10i cm**-1)
6	-0.035853	2.563443	0.513272
8	0.967446	2.285152	-0.199062
6	-1.017072	3.605077	0.116288
6	-0.949648	4.200207	-1.144626
6	-1.849241	5.201620	-1.488899
6	-2.822460	5.611206	-0.576367
6	-2.891371	5.020218	0.684348
6	-1.987972	4.020939	1.030499
1	-2.033557	3.550250	2.009690
1	-3.646577	5.340856	1.395997
1	-3.525193	6.394026	-0.847452
1	-1.795234	5.666470	-2.469201
1	-0.187414	3.861644	-1.838184
16	-0.791280	-0.120870	1.786705
6	-1.393785	0.866965	0.439732
9	-2.705397	1.184985	0.667127
16	-1.245873	0.204744	-1.198134
6	-2.400211	-1.121665	-1.410720
6	-1.935150	-2.429132	-1.516213
6	-2.861117	-3.455317	-1.667787
6	-4.224006	-3.168799	-1.700065
6	-4.673187	-1.853453	-1.591005
6	-3.760922	-0.814489	-1.449823
1	-4.094952	0.214533	-1.377678
1	-5.735790	-1.634983	-1.621957
1	-4.941766	-3.975615	-1.812199
1	-2.515862	-4.480468	-1.753528
1	-0.870454	-2.629151	-1.486225
8	-1.625988	1.267338	-2.127267
8	0.116432	-0.376951	-1.265992
6	-1.463960	-1.757705	1.754324
6	-0.609891	-2.843421	1.585320
6	-1.156253	-4.122840	1.553610
6	-2.533122	-4.296202	1.669090
6	-3.376058	-3.194917	1.820573
6	-2.845889	-1.912245	1.870190
1	-3.489761	-1.047269	1.988708
1	-4.449017	-3.335977	1.898487
1	-2.955568	-5.295646	1.634971
1	-0.504904	-4.982465	1.431843
1	0.457055	-2.679026	1.486658
8	-1.272283	0.557331	2.993755
8	0.668124	-0.251141	1.574889
1	0.026840	2.430667	1.606937
1	2.989428	-1.056164	0.938368
6	3.188273	-0.630191	-2.811677
1	3.833769	0.245064	-2.931162
1	3.326842	-1.270754	-3.689403
1	2.147345	-0.291294	-2.800109
14	3.591854	-1.582023	-1.245676
6	5.351718	-2.238493	-1.342041
1	5.624107	-2.780548	-0.430651
1	5.452354	-2.927670	-2.187835
1	6.078636	-1.432185	-1.485677
6	2.384249	-3.000161	-1.004100
1	2.406730	-3.685796	-1.857328
1	2.619045	-3.578046	-0.103410
1	1.366834	-2.608231	-0.908881
7	3.347095	-0.512309	0.152468
14	4.503152	0.698146	0.750190
6	5.968830	-0.119144	1.598863
1	5.633852	-0.762269	2.419977
1	6.549487	-0.733723	0.904612
1	6.638168	0.638243	2.021609
6	5.073273	1.716746	-0.718449
1	4.221305	2.169356	-1.236366
1	5.726608	2.526830	-0.377414
1	5.637611	1.120921	-1.442939
6	3.585396	1.773102	1.984193
1	2.765186	2.304666	1.490183
1	3.159681	1.170123	2.793377
1	4.258939	2.511831	2.431624
3	1.530741	0.471157	-0.116317
73
238: C2-F (Minima)
6	-0.428516	2.183303	0.642634
8	0.715876	1.955880	-0.029975
6	-1.255692	3.379672	0.179964
6	-0.898869	4.047994	-0.988201
6	-1.607864	5.173221	-1.399658
6	-2.682941	5.638752	-0.644449
6	-3.038003	4.978832	0.531108
6	-2.321671	3.858900	0.944501
1	-2.588482	3.356748	1.871352
1	-3.867121	5.343143	1.131556
1	-3.236860	6.516690	-0.965163
1	-1.321727	5.689726	-2.312090
1	-0.060213	3.660176	-1.555913
16	-0.662323	-0.265535	1.883725
6	-1.283309	0.876184	0.553774
9	-2.617232	0.997603	0.810511
16	-1.104952	0.184867	-1.168430
6	-2.456083	-0.949413	-1.356497
6	-2.173741	-2.299000	-1.542147
6	-3.229440	-3.176066	-1.766149
6	-4.537860	-2.700609	-1.797226
6	-4.801904	-1.342337	-1.623188
6	-3.757957	-0.450087	-1.413494
1	-3.948951	0.610655	-1.298097
1	-5.822317	-0.975062	-1.660202
1	-5.358570	-3.391227	-1.964969
1	-3.027168	-4.232268	-1.910304
1	-1.147843	-2.646056	-1.510388
8	-1.314414	1.261928	-2.129874
8	0.136738	-0.620243	-1.188893
6	-1.444739	-1.833593	1.671266
6	-0.649192	-2.927910	1.342431
6	-1.252379	-4.176064	1.231246
6	-2.624612	-4.306892	1.431561
6	-3.405975	-3.197070	1.753629
6	-2.818536	-1.945818	1.887981
1	-3.409928	-1.077112	2.153559
1	-4.474428	-3.307433	1.905586
1	-3.091678	-5.282115	1.335636
1	-0.649809	-5.043754	0.983207
1	0.414832	-2.794598	1.184259
8	-1.148259	0.340821	3.122954
8	0.785898	-0.451425	1.686908
1	-0.290895	2.337732	1.737325
1	3.165262	-1.072970	0.970683
6	3.233474	-0.658508	-2.792298
1	3.819199	0.252684	-2.944329
1	3.383831	-1.303000	-3.665305
1	2.174267	-0.384463	-2.752253
14	3.735564	-1.564735	-1.228041
6	5.535387	-2.096772	-1.350053
1	5.860370	-2.608880	-0.438495
1	5.675001	-2.783549	-2.192159
1	6.198135	-1.239617	-1.509443
6	2.629432	-3.061592	-0.968887
1	2.762732	-3.789933	-1.775477
1	2.851010	-3.567571	-0.022516
1	1.578675	-2.754222	-0.961871
7	3.444847	-0.508229	0.168317
14	4.483821	0.825894	0.717441
6	6.043819	0.176085	1.543085
1	5.794642	-0.479687	2.384425
1	6.664564	-0.392978	0.844401
1	6.645743	1.004046	1.933709
6	4.919449	1.863255	-0.784060
1	4.016835	2.212646	-1.296124
1	5.489678	2.744905	-0.472701
1	5.531745	1.312031	-1.505007
6	3.478625	1.825483	1.945460
1	2.555645	2.184541	1.472828
1	3.200988	1.217264	2.813259
1	4.050584	2.687223	2.306331
3	1.558753	0.344853	-0.055805
73
239: C1-H (Minima)
6	1.396948	2.423441	0.810965
8	2.005343	1.559565	0.181818
6	1.162600	3.779842	0.319800
6	1.603539	4.169190	-0.950574
6	1.360140	5.460413	-1.394645
6	0.675905	6.361423	-0.575043
6	0.231487	5.975045	0.688962
6	0.474359	4.682479	1.136947
1	0.126202	4.359523	2.115020
1	-0.303185	6.679887	1.317771
1	0.485563	7.371114	-0.927141
1	1.696878	5.770927	-2.378823
1	2.125545	3.446716	-1.570024
16	-1.168356	0.273023	1.798473
6	-1.334114	1.330823	0.488130
16	-1.233525	0.810659	-1.122026
6	-2.685900	-0.124098	-1.566063
6	-2.683593	-1.511030	-1.441449
6	-3.856815	-2.214461	-1.694927
6	-5.014222	-1.534301	-2.065988
6	-5.003633	-0.145484	-2.189362
6	-3.837473	0.568508	-1.935686
1	-3.810530	1.649136	-2.033629
1	-5.904575	0.382686	-2.486131
1	-5.928003	-2.087437	-2.261118
1	-3.865870	-3.295302	-1.596412
1	-1.775962	-2.026022	-1.148830
8	-1.216838	1.998416	-1.985808
8	-0.114091	-0.165457	-1.245706
6	-2.492762	-0.924097	1.814901
6	-2.203912	-2.280467	1.926482
6	-3.251530	-3.198146	1.911237
6	-4.565349	-2.756484	1.780863
6	-4.841315	-1.393758	1.668095
6	-3.804360	-0.470149	1.684631
1	-4.008252	0.590534	1.572905
1	-5.865199	-1.051988	1.554696
1	-5.378615	-3.475570	1.759676
1	-3.038286	-4.259417	1.994964
1	-1.171837	-2.601542	2.013946
8	-1.274249	1.079551	3.025232
8	0.063554	-0.551452	1.641867
1	1.021586	2.213022	1.826568
1	1.973848	-2.517333	0.546810
6	2.948646	-0.842915	-2.719479
1	3.844906	-0.275412	-2.452843
1	3.040719	-1.141347	-3.769591
1	2.081100	-0.181958	-2.629290
14	2.733386	-2.364804	-1.643782
6	4.184510	-3.532984	-1.912413
1	4.095882	-4.427980	-1.288015
1	4.217122	-3.854692	-2.959347
1	5.143054	-3.055373	-1.684558
6	1.125972	-3.238492	-2.061641
1	1.154293	-3.635636	-3.081699
1	0.932674	-4.076118	-1.382404
1	0.292831	-2.532491	-1.994948
7	2.586961	-1.862980	0.059369
14	3.964045	-1.458729	1.110992
6	4.899219	-3.009487	1.621323
1	4.231706	-3.719904	2.121356
1	5.349115	-3.517004	0.763163
1	5.701213	-2.757509	2.324039
6	5.083517	-0.282025	0.173852
1	4.523159	0.600298	-0.150696
1	5.895581	0.053681	0.827693
1	5.538898	-0.747418	-0.705849
6	3.291874	-0.629204	2.654731
1	2.824096	0.329262	2.412692
1	2.539766	-1.253198	3.147915
1	4.101460	-0.444873	3.369296
3	1.257242	-0.266625	0.138204
1	-1.993459	2.173557	0.657438
73
240: TSC-H (TS, IF = 255.26i cm**-1)
6	-0.103352	2.488696	0.578948
8	0.933188	2.214385	-0.106725
6	-0.999366	3.618616	0.168102
6	-0.814828	4.251622	-1.059368
6	-1.618286	5.330427	-1.415621
6	-2.608995	5.783163	-0.545411
6	-2.790710	5.157020	0.687863
6	-1.984601	4.080920	1.043171
1	-2.117087	3.588536	2.005113
1	-3.556286	5.512042	1.371863
1	-3.235602	6.625467	-0.824641
1	-1.472583	5.821415	-2.373793
1	-0.037889	3.881709	-1.719814
16	-0.850252	-0.073194	1.812454
6	-1.412031	0.937264	0.495141
16	-1.297712	0.300574	-1.132217
6	-2.530218	-0.960172	-1.353832
6	-2.142490	-2.285064	-1.518270
6	-3.127538	-3.253150	-1.688455
6	-4.471907	-2.891022	-1.688530
6	-4.844148	-1.556435	-1.527591
6	-3.871504	-0.578155	-1.362712
1	-4.148851	0.465661	-1.251663
1	-5.892826	-1.276982	-1.535736
1	-5.235857	-3.651854	-1.815688
1	-2.841464	-4.292414	-1.813810
1	-1.090218	-2.544166	-1.513020
8	-1.623399	1.383661	-2.060824
8	0.019938	-0.374640	-1.236977
6	-1.586552	-1.686012	1.741374
6	-0.771649	-2.792739	1.525665
6	-1.355930	-4.055120	1.479034
6	-2.732858	-4.191750	1.632229
6	-3.537048	-3.070523	1.839676
6	-2.966400	-1.806011	1.901698
1	-3.581288	-0.927298	2.069235
1	-4.610425	-3.182356	1.952214
1	-3.186048	-5.177172	1.586150
1	-0.733822	-4.929488	1.316116
1	0.296195	-2.656353	1.400425
8	-1.308243	0.591721	3.038614
8	0.606163	-0.282861	1.633862
1	-0.041541	2.409838	1.679519
1	2.914198	-1.158334	0.939722
6	3.065082	-0.691740	-2.811869
1	3.736942	0.162708	-2.935559
1	3.166919	-1.328670	-3.697333
1	2.036301	-0.319376	-2.777876
14	3.462258	-1.672319	-1.262193
6	5.201422	-2.377679	-1.390054
1	5.471883	-2.934555	-0.487031
1	5.271292	-3.061976	-2.242882
1	5.947919	-1.590096	-1.537324
6	2.217359	-3.058688	-1.024455
1	2.228348	-3.747054	-1.875768
1	2.431679	-3.640073	-0.120816
1	1.209558	-2.640611	-0.937644
7	3.268304	-0.614905	0.152034
14	4.455298	0.571391	0.736151
6	5.924256	-0.277561	1.548222
1	5.595492	-0.920871	2.371700
1	6.478910	-0.897186	0.837277
1	6.615941	0.464669	1.961867
6	5.017150	1.590574	-0.735597
1	4.164468	2.060290	-1.236762
1	5.689029	2.387661	-0.399925
1	5.560147	0.990365	-1.472713
6	3.580540	1.652596	1.994795
1	2.750879	2.189328	1.521862
1	3.171667	1.051671	2.814203
1	4.272158	2.385011	2.424862
3	1.465214	0.412707	-0.066584
1	-2.413828	1.309033	0.705493
73
241: C2-H (Minima)
6	-0.366003	2.208463	0.710574
8	0.799171	2.006736	0.081680
6	-1.176034	3.418703	0.241541
6	-0.698739	4.194647	-0.809959
6	-1.397422	5.325419	-1.225629
6	-2.582207	5.691392	-0.589637
6	-3.059499	4.923881	0.472184
6	-2.355220	3.796925	0.887176
1	-2.720869	3.216264	1.733366
1	-3.976345	5.207977	0.981583
1	-3.128384	6.572668	-0.914155
1	-1.017699	5.923653	-2.049844
1	0.224050	3.881570	-1.286693
16	-0.764395	-0.231671	1.888167
6	-1.303477	0.924289	0.596798
16	-1.169360	0.280125	-1.098338
6	-2.565117	-0.795639	-1.302862
6	-2.353804	-2.139823	-1.585474
6	-3.460287	-2.956114	-1.798678
6	-4.745551	-2.425833	-1.723813
6	-4.938498	-1.071994	-1.448960
6	-3.843652	-0.241241	-1.245996
1	-3.981663	0.819575	-1.058254
1	-5.941731	-0.661209	-1.401646
1	-5.604687	-3.069927	-1.883545
1	-3.315459	-4.009503	-2.014873
1	-1.343756	-2.530519	-1.629098
8	-1.340685	1.385963	-2.035711
8	0.047688	-0.560113	-1.157764
6	-1.587853	-1.779000	1.653180
6	-0.828487	-2.888976	1.295939
6	-1.469501	-4.115712	1.155751
6	-2.843954	-4.210794	1.358356
6	-3.589886	-3.085938	1.711729
6	-2.962718	-1.857332	1.872548
1	-3.528900	-0.979745	2.167393
1	-4.660530	-3.167375	1.866629
1	-3.341056	-5.168494	1.239446
1	-0.894090	-4.994437	0.882979
1	0.238444	-2.783571	1.137632
8	-1.238849	0.362825	3.140052
8	0.680747	-0.476645	1.717519
1	-0.270337	2.344484	1.812981
1	3.093465	-1.156372	0.978470
6	3.105694	-0.709017	-2.786329
1	3.730740	0.174908	-2.942016
1	3.213356	-1.354069	-3.665327
1	2.061238	-0.386908	-2.728155
14	3.589216	-1.649817	-1.237078
6	5.359787	-2.265214	-1.395900
1	5.678585	-2.796239	-0.493029
1	5.449700	-2.954030	-2.243155
1	6.058989	-1.439628	-1.565915
6	2.420202	-3.097125	-0.974114
1	2.515113	-3.827039	-1.784761
1	2.626375	-3.616560	-0.031565
1	1.384632	-2.742632	-0.957953
7	3.373196	-0.594435	0.173972
14	4.485660	0.687159	0.705112
6	6.039892	-0.040257	1.476263
1	5.786912	-0.694979	2.317331
1	6.615401	-0.626835	0.753827
1	6.687927	0.756252	1.858489
6	4.922472	1.720556	-0.798676
1	4.020371	2.107283	-1.283934
1	5.533227	2.577468	-0.495203
1	5.494765	1.153001	-1.539502
6	3.565130	1.716423	1.973167
1	2.654020	2.133298	1.525010
1	3.271489	1.107641	2.835557
1	4.191944	2.537483	2.337823
3	1.512373	0.330767	0.016127
1	-2.359090	1.122954	0.802883
73
242: C1-Cl (Minima)
6	-0.592608	2.736759	-0.525790
8	-1.405977	2.146882	0.187628
6	0.205787	3.878720	-0.091191
6	0.119844	4.358622	1.221439
6	0.890951	5.444447	1.606351
6	1.751180	6.049401	0.685855
6	1.844217	5.570190	-0.619591
6	1.071223	4.482834	-1.008971
1	1.138468	4.088757	-2.019696
1	2.518949	6.041575	-1.327111
1	2.355330	6.898533	0.992073
1	0.831393	5.822879	2.622101
1	-0.547614	3.862465	1.918116
16	0.893991	-0.141368	-1.838008
6	1.520548	0.780963	-0.514910
16	1.286059	0.250313	1.108035
6	2.477795	-0.999793	1.527409
6	2.123581	-2.344740	1.457108
6	3.091403	-3.310944	1.708393
6	4.394901	-2.931174	2.020825
6	4.734789	-1.581439	2.097193
6	3.775725	-0.604205	1.853086
1	4.021519	0.449313	1.926298
1	5.747948	-1.287314	2.352766
1	5.148195	-3.689484	2.211736
1	2.824990	-4.361676	1.654846
1	1.106217	-2.624066	1.213831
8	1.522336	1.376336	2.013878
8	-0.037232	-0.427045	1.141125
6	1.552047	-1.793288	-1.825564
6	0.708384	-2.871475	-1.574429
6	1.250476	-4.152385	-1.514262
6	2.618646	-4.340237	-1.692568
6	3.453112	-3.249877	-1.939401
6	2.924271	-1.967103	-2.011153
1	3.565293	-1.113576	-2.206628
1	4.519289	-3.399588	-2.076374
1	3.038965	-5.339807	-1.638721
1	0.601811	-5.001534	-1.322436
1	-0.351666	-2.698996	-1.429272
8	1.338556	0.516015	-3.070395
8	-0.568953	-0.302359	-1.642840
1	-0.471840	2.447589	-1.582911
1	-2.956226	-1.465036	-0.916693
6	-2.998206	-0.770940	2.809116
1	-3.689652	0.072393	2.896465
1	-3.068561	-1.358146	3.731262
1	-1.980016	-0.375968	2.736103
14	-3.401539	-1.854069	1.331575
6	-5.107746	-2.611047	1.561214
1	-5.392509	-3.226178	0.701672
1	-5.115636	-3.249896	2.451385
1	-5.877263	-1.844431	1.699545
6	-2.115567	-3.207967	1.134965
1	-2.084499	-3.850439	2.020866
1	-2.326990	-3.842658	0.267337
1	-1.125639	-2.760094	1.006009
7	-3.285277	-0.874819	-0.151774
14	-4.562460	0.204918	-0.759430
6	-6.036100	-0.771871	-1.402185
1	-5.724319	-1.482449	-2.175574
1	-6.534877	-1.335212	-0.608590
1	-6.772386	-0.095672	-1.850723
6	-5.073279	1.330376	0.650654
1	-4.206335	1.865599	1.051267
1	-5.793185	2.073795	0.292292
1	-5.547475	0.779845	1.469392
6	-3.846642	1.203028	-2.179407
1	-3.055390	1.871107	-1.827829
1	-3.423510	0.550702	-2.950625
1	-4.626920	1.813315	-2.646601
3	-1.506341	0.199154	0.000950
17	3.068413	1.540933	-0.796868
73
243: TSC-Cl (TS, IF = 254.62i cm**-1)
6	-0.179001	2.352784	0.462558
8	0.860703	2.084025	-0.240140
6	-1.049429	3.505094	0.057185
6	-1.013798	3.992346	-1.249858
6	-1.778240	5.097926	-1.604486
6	-2.579272	5.730613	-0.652983
6	-2.608053	5.256441	0.656619
6	-1.842175	4.148364	1.009036
1	-1.854962	3.777500	2.031438
1	-3.221824	5.752092	1.403309
1	-3.173677	6.596454	-0.931105
1	-1.748558	5.472992	-2.623788
1	-0.382127	3.486598	-1.971106
16	-0.740949	-0.157311	1.819377
6	-1.379016	0.811456	0.425192
16	-1.142424	0.068134	-1.209749
6	-2.313153	-1.238229	-1.470390
6	-1.882752	-2.559035	-1.382433
6	-2.800996	-3.578579	-1.606033
6	-4.124345	-3.271374	-1.913257
6	-4.534753	-1.943319	-2.022258
6	-3.626983	-0.912574	-1.810102
1	-3.924669	0.123791	-1.918977
1	-5.561846	-1.708432	-2.282045
1	-4.838969	-4.071283	-2.081023
1	-2.479687	-4.612615	-1.537300
1	-0.847866	-2.777142	-1.151416
8	-1.429941	1.106686	-2.194538
8	0.193487	-0.568767	-1.169501
6	-1.352753	-1.818476	1.784341
6	-0.450788	-2.852003	1.542763
6	-0.919731	-4.161474	1.543858
6	-2.270694	-4.417987	1.766587
6	-3.160275	-3.370995	2.006361
6	-2.705192	-2.058337	2.029770
1	-3.383201	-1.238842	2.239370
1	-4.210479	-3.577422	2.184509
1	-2.634039	-5.440912	1.757626
1	-0.229119	-4.979100	1.363834
1	0.593276	-2.624366	1.361551
8	-1.251023	0.500140	3.022621
8	0.721389	-0.239649	1.628850
1	-0.076740	2.328128	1.564649
1	3.173733	-1.030710	0.986957
6	3.273905	-0.677840	-2.783880
1	3.874385	0.221733	-2.947073
1	3.421770	-1.339880	-3.644061
1	2.218567	-0.387537	-2.757981
14	3.751923	-1.564279	-1.200929
6	5.546510	-2.118333	-1.296424
1	5.856181	-2.620001	-0.373800
1	5.684271	-2.820835	-2.125781
1	6.222261	-1.273066	-1.463946
6	2.629398	-3.045468	-0.925599
1	2.749728	-3.781055	-1.727549
1	2.847487	-3.547429	0.023619
1	1.583561	-2.722830	-0.917185
7	3.458631	-0.480223	0.176345
14	4.522216	0.841785	0.709150
6	6.056253	0.171729	1.565960
1	5.781706	-0.459715	2.417966
1	6.670593	-0.427002	0.886820
1	6.673852	0.992902	1.946196
6	4.994727	1.841915	-0.805666
1	4.104479	2.200223	-1.332823
1	5.579650	2.717136	-0.503583
1	5.602919	1.265800	-1.510310
6	3.533813	1.890029	1.910522
1	2.656894	2.314807	1.409109
1	3.183422	1.294348	2.760298
1	4.144243	2.710890	2.302046
3	1.584319	0.383410	-0.085257
17	-3.074044	1.190020	0.677125
73
244: C2-Cl (Minima)
6	-0.387683	2.168198	0.516419
8	0.718969	1.917356	-0.187531
6	-1.162378	3.410643	0.094362
6	-1.006732	3.924014	-1.191890
6	-1.664666	5.091392	-1.568145
6	-2.478027	5.763620	-0.656795
6	-2.620843	5.267206	0.637369
6	-1.959418	4.099876	1.010117
1	-2.057907	3.721335	2.025228
1	-3.238630	5.794227	1.359243
1	-2.988709	6.676723	-0.949989
1	-1.539035	5.482749	-2.574223
1	-0.362528	3.388644	-1.879482
16	-0.665896	-0.214495	1.870991
6	-1.322538	0.842604	0.474833
16	-1.082404	0.062502	-1.211410
6	-2.358716	-1.147360	-1.459582
6	-2.030133	-2.497150	-1.384289
6	-3.015500	-3.442697	-1.646484
6	-4.302284	-3.033414	-1.986112
6	-4.607583	-1.676622	-2.091761
6	-3.631859	-0.720362	-1.840263
1	-3.846896	0.336433	-1.947655
1	-5.605121	-1.361705	-2.380173
1	-5.069768	-3.775068	-2.185077
1	-2.773369	-4.498584	-1.585586
1	-1.020345	-2.795462	-1.134310
8	-1.299799	1.102027	-2.211385
8	0.187665	-0.694595	-1.152808
6	-1.308767	-1.857535	1.751329
6	-0.420435	-2.881207	1.427934
6	-0.892482	-4.188779	1.399376
6	-2.231877	-4.452242	1.678323
6	-3.104862	-3.416036	2.008444
6	-2.645832	-2.105756	2.062928
1	-3.307012	-1.296259	2.348615
1	-4.144056	-3.629434	2.235500
1	-2.597891	-5.473740	1.646814
1	-0.213574	-4.998986	1.153926
1	0.614404	-2.648099	1.206931
8	-1.183680	0.400832	3.091253
8	0.792611	-0.307083	1.685274
1	-0.221641	2.290776	1.611497
1	3.223513	-1.042346	0.982148
6	3.284079	-0.681066	-2.790179
1	3.847957	0.240566	-2.960303
1	3.448563	-1.338277	-3.651087
1	2.218667	-0.431140	-2.754591
14	3.808223	-1.548129	-1.210951
6	5.623700	-2.027503	-1.317378
1	5.958057	-2.520235	-0.398547
1	5.788653	-2.718683	-2.151245
1	6.261957	-1.152937	-1.481882
6	2.746882	-3.074651	-0.936955
1	2.924007	-3.818157	-1.720944
1	2.961912	-3.549160	0.027102
1	1.686500	-2.803780	-0.963695
7	3.479911	-0.481171	0.169709
14	4.476772	0.895305	0.694949
6	6.040031	0.304439	1.557426
1	5.795409	-0.332030	2.414775
1	6.680673	-0.270973	0.882203
1	6.619516	1.156281	1.930143
6	4.906673	1.903728	-0.827668
1	4.002540	2.224422	-1.355515
1	5.456501	2.803230	-0.530880
1	5.536627	1.348819	-1.530219
6	3.432097	1.907350	1.878734
1	2.512747	2.236137	1.378322
1	3.148469	1.319696	2.758371
1	3.981804	2.789848	2.223644
3	1.579777	0.323279	-0.081911
17	-3.047591	1.081325	0.769440
