%nprocshared=12
%mem=20GB
%chk=TS_ReacAD_1D_Al_k2.chk
#p opt=(ts,calcfc,noeigentest,maxstep=5) freq wb97xd/6-311g(d,p) scrf=(smd,solvent=toluene)

TS ReacAD-Int1D with k2-Al catalyst: epoxide opening

-1 1
H	7.212666	0.685526	-1.294246
H	4.806005	0.958092	-0.904608
H	2.656759	0.738784	0.414282
C	6.561669	-0.181456	-1.335416
C	5.199582	-0.029291	-1.120115
C	2.408211	-0.334174	0.380009
H	2.775791	0.974572	-2.088865
C	2.735384	-1.072835	1.617095
C	2.373994	-0.038220	-2.116793
C	7.094677	-1.441065	-1.583178
C	4.343881	-1.131549	-1.152714
C	2.848610	-0.957487	-0.982542
H	8.160166	-1.561090	-1.748678
O	1.013942	-0.104768	-2.507181
H	2.716759	-2.150373	1.547967
C	2.000250	-0.592168	-3.413053
H	2.141687	-0.000347	-4.315106
C	6.251396	-2.544574	-1.605879
C	4.886706	-2.390304	-1.392681
O	2.188568	-2.190175	-1.073614
H	1.391492	-1.998057	-0.529530
H	2.012352	-1.671906	-3.531501
H	6.656723	-3.534925	-1.786885
H	4.223410	-3.245445	-1.405429
H	2.390515	-0.618944	2.529103
O	1.109882	-0.671348	0.641820
Br	4.994001	-0.987788	2.480518
H	-0.609810	1.937773	-2.572693
H	-2.187255	2.753366	-2.567000
H	-1.440980	-0.056205	-2.820248
H	-3.046943	0.688007	-2.965301
C	-1.402845	2.325227	-1.926816
H	-2.048999	4.993324	-1.738688
C	-2.358025	0.181817	-2.274193
C	-1.256767	4.704157	-1.051532
H	-4.780485	-0.904582	-2.904520
C	-0.837785	3.376328	-1.022974
H	-6.285975	-3.236904	-3.118089
C	-4.239812	-1.495031	-2.167096
C	-0.683560	5.659263	-0.220095
C	-2.983176	-1.073830	-1.757388
N	-1.958968	1.143402	-1.209320
C	0.173235	2.975808	-0.145317
C	-6.221797	-3.052853	-2.040357
H	-3.963279	1.809853	-1.051467
C	-4.834935	-2.631441	-1.625327
C	-2.271936	-1.792991	-0.787603
C	-3.122644	1.577430	-0.382605
Al	-0.430370	0.232525	0.127650
C	0.323410	5.239689	0.654691
O	-1.079395	-1.384657	-0.380960
H	-6.962606	-2.283190	-1.797509
H	-2.816472	2.508592	0.099711
H	-6.524784	-3.971184	-1.530656
C	-4.120640	-3.330666	-0.654275
C	-2.856598	-2.939343	-0.224448
H	-5.550787	0.382299	-0.068851
C	-3.563037	0.609723	0.686778
C	-4.856034	0.101120	0.718493
H	-4.571723	-4.209789	-0.198957
H	-1.180946	-4.105502	0.463682
O	-1.373180	0.639978	1.603438
C	-2.113333	-3.679435	0.848149
C	-2.638456	0.217551	1.665924
H	-7.323367	-0.836637	1.052185
C	-5.262216	-0.799243	1.694736
H	-1.835980	-3.001099	1.658727
H	-2.719004	-4.489641	1.262442
C	-6.625452	-1.438080	1.641137
H	-6.569808	-2.427221	1.172139
C	-3.040765	-0.655985	2.690329
C	-4.337445	-1.155123	2.676957
H	-1.120246	-1.433779	3.266638
C	-2.036549	-1.059246	3.731962
H	-7.054866	-1.569469	2.638889
H	-4.631742	-1.865373	3.446914
H	-1.739953	-0.204158	4.348095
H	-2.437236	-1.833605	4.391395
H	-0.304454	7.773737	-0.491034
H	-1.919173	7.257738	-0.982373
C	-1.130500	7.099224	-0.242227
O	0.578823	1.716064	-0.125173
C	0.760319	3.923316	0.714706
H	-1.523055	7.412434	0.730917
H	0.774970	5.968711	1.324687
H	2.719364	3.126863	1.146239
C	1.822510	3.467902	1.673394
H	2.114798	4.271430	2.353884
H	1.467749	2.620517	2.266923

