%nprocshared=24
%mem=120GB
#p B3LYP gen pseudo=read empiricaldispersion=GD3 nosymm scf=xqc SCRF=(SMD,solvent=dichloromethane) int=grid=ultrafine

Cat_N_SiH_s_v1_SP

0 1
 Cu	-0.025477000	-1.212448000	-1.720121000
 N	 1.722696000	-1.363196000	-2.751148000
 N	 2.818729000	-0.680454000	-2.312644000
 N	 0.285190000	 0.761836000	-1.260264000
 N	 1.568386000	 1.209377000	-1.161912000
 N	 1.399772000	-1.528169000	 0.189532000
 N	 2.483929000	-0.702631000	 0.189897000
 B	 2.750954000	 0.197872000	-1.039898000
 C	 2.093716000	-2.066082000	-3.821059000
 C	 3.456120000	-1.857262000	-4.100024000
 C	 3.873637000	-0.968215000	-3.111543000
 C	-0.523577000	 1.815791000	-1.142334000
 C	 0.231571000	 2.991510000	-0.976900000
 C	 1.556022000	 2.552638000	-0.990200000
 C	 1.352712000	-2.099185000	 1.384094000
 C	 2.415463000	-1.659696000	 2.202413000
 C	 3.108369000	-0.763801000	 1.392856000
 H	 3.762871000	 0.792539000	-0.906356000
 N	-1.658888000	-1.884047000	-1.311618000
 S	-3.009750000	-1.983754000	-2.202278000
 O	-2.959217000	-3.481523000	-2.240811000
 O	-3.100281000	-1.265476000	-3.479203000
 C	-4.320069000	-1.401178000	-1.155582000
 C	-4.355554000	-1.808591000	 0.184551000
 C	-5.267062000	-0.511821000	-1.671929000
 C	-5.357512000	-1.311683000	 1.010061000
 H	-3.600652000	-2.483426000	 0.572905000
 C	-6.260536000	-0.023390000	-0.826291000
 H	-5.218087000	-0.205314000	-2.710699000
 C	-6.321760000	-0.411605000	 0.522278000
 H	-5.389917000	-1.616740000	 2.052159000
 H	-6.998942000	 0.670263000	-1.218001000
 C	-7.410717000	 0.103401000	 1.425718000
 H	-7.848547000	 1.028774000	 1.041593000
 H	-8.217352000	-0.635996000	 1.509134000
 H	-7.034853000	 0.287422000	 2.436910000
 Br	-0.021105000	-3.320127000	 1.813009000
 Br	-2.389633000	 1.617166000	-1.144995000
 Br	 0.874208000	-3.150247000	-4.756012000
 Br	 4.479300000	-2.609853000	-5.484929000
 Br	 5.597762000	-0.269075000	-2.851305000
 Br	 4.652040000	 0.229378000	 1.816502000
 Br	 2.813146000	-2.169311000	 3.972199000
 Br	-0.404825000	 4.751453000	-0.786681000
 Br	 3.110243000	 3.596584000	-0.826881000
 H	-0.732930000	-0.139386000	-3.880158000
 Si	-0.646520000	 0.687763000	-5.103842000
 C	-1.591748000	 2.291223000	-4.795799000
 C	-1.379914000	-0.282807000	-6.539508000
 C	 1.179489000	 1.068543000	-5.396166000
 H	-2.639969000	 2.082576000	-4.555784000
 H	-1.162615000	 2.850348000	-3.957389000
 H	-1.567989000	 2.942680000	-5.677281000
 H	-0.855995000	-1.232679000	-6.688862000
 H	-2.429354000	-0.516604000	-6.328707000
 H	-1.340215000	 0.279872000	-7.479118000
 C	 1.865073000	 1.938550000	-4.525795000
 C	 1.911457000	 0.487441000	-6.446949000
 C	 3.224981000	 2.207475000	-4.687856000
 H	 1.329095000	 2.416582000	-3.709764000
 C	 3.272025000	 0.758666000	-6.620834000
 H	 1.419010000	-0.187830000	-7.142444000
 C	 3.932325000	 1.616135000	-5.738937000
 H	 3.733224000	 2.875139000	-3.997623000
 H	 3.815372000	 0.297551000	-7.440647000
 H	 4.990736000	 1.823520000	-5.868413000

-C -N -H -B -O -S -Br -Si 0
def2TZVP
****
-Cu 0
def2QZVP
****

-Cu 0
def2

