%chk=TS12_1Ph_proSulf-Int-1_Frozen-FreeC-clean_ScanNC-TS2e3-Free_ScNC-TS-F-clean-F-fw.chk
%nproc=36
%mem=120GB
#p opt=CalcFC freq=NoRaman B3LYP gen pseudo=read empiricaldispersion=GD3 nosymm scf=xqc SCRF=(SMD,solvent=dichloromethane)

Copper nitrenes - Enynes    --  PROJECT

0 3
29      -0.433668688     -1.108412768     -1.659255616
7        1.585538616     -1.405595000     -2.268967384
7        2.562600616     -0.689226000     -1.645429384
7        0.142774000      1.132492384     -1.725307000
7        1.310505000      1.430166000     -1.082585000
7        0.176702616     -0.929000000      0.365757000
7        1.420646616     -0.425742000      0.613966000
5        2.205295616      0.303678000     -0.509357384
6        2.171972000     -2.106492000     -3.238528384
6        3.557552000     -1.859158000     -3.263409000
6        3.757756000     -0.944526000     -2.230474000
6       -0.416986000      2.291089384     -2.058466000
6        0.373966000      3.378787384     -1.636548000
6        1.465215000      2.775487000     -1.017080000
6       -0.313682000     -1.352676000      1.527824000
6        0.613358000     -1.139714000      2.566261000
6        1.701495000     -0.541087000      1.934797000
1        3.197455616      0.762398616     -0.062987384
7       -1.938384232     -2.050259281     -2.242161624
16      -3.510102928     -1.773778456     -2.738707848
8       -4.075499608     -3.007167616     -3.327085536
8       -3.545549935     -0.544389920     -3.555467312
6       -4.316942464     -1.457019152     -1.183930616
6       -4.877178616     -2.522579384     -0.476226616
6       -4.322725464     -0.157302152     -0.666809000
6       -5.456912384     -2.274771000      0.769189384
1       -4.868667384     -3.524148768     -0.894737232
6       -4.909926232      0.071886616      0.573079616
1       -3.881502696      0.655369464     -1.235708384
6       -5.478166000     -0.978624616      1.313670000
1       -5.903949768     -3.095110616      1.322517384
1       -4.927020232      1.080970000      0.978504232
6       -6.067273384     -0.722781232      2.675572616
1       -5.269290384     -0.636705232      3.426341000
1       -6.629348000      0.215123768      2.695096232
1       -6.730895768     -1.533640848      2.987261616
6        0.154474848     -4.380739464     -0.079535768
6        1.463509384     -4.218924616     -0.444303384
1        1.684601000     -4.202070464     -1.506821384
6       -0.868148616     -4.434433319     -1.025610768
6       -1.752138080     -4.270649734     -1.873510072
35      -2.049492384     -2.071737000      1.643930384
35      -2.057815000      2.342699000     -2.981803000
35       1.180449000     -3.269203000     -4.338657384
35       4.849785000     -2.613202000     -4.405450000
35       5.379279000     -0.160773000     -1.689910000
35       3.305427000      0.045682000      2.719428000
35       0.427135000     -1.570492000      4.389004000
35       0.038364000      5.219296384     -1.859159000
35       2.938252000      3.623054000     -0.203371000
1       -0.135767536     -4.417164768      0.967840232
1       -2.512831776     -4.499574479     -2.595267688
6        2.596976616     -4.020550768      0.436978616
6        2.495148232     -4.005652768      1.845605616
6        3.861903616     -3.804438384     -0.149019384
6        3.620426848     -3.786304384      2.629460616
6        4.987018232     -3.583377000      0.639132616
6        4.869577848     -3.573891000      2.031529616
1        1.536503232     -4.168487768      2.326283616
1        3.948231616     -3.809196000     -1.231290384
1        3.531191232     -3.778138384      3.711389616
1        5.954621616     -3.423437000      0.170950000
1        5.745954848     -3.404034000      2.650114616

-Cu 0
LANL2DZ
****
-Br 0
LANL2DZ
P 1 1.000
0.03760 1.000
D 1 1.000
0.43400 1.000
****
-C N H B O S 0
6-31G(d,p)
****

Cu Br 0
LANL2DZ









