%nprocshared=12
%mem=20GB
#p opt freq genecp scf=xqc scrf=(solvent=tetrahydrofuran,smd) nosymm guess=always Int=(grid=UltraFine) empiricaldispersion=gd3 b3lyp

zwitter_conformer

0 1
 C	 0.421630000	 3.305010000	 0.827430000
 H	 1.494310000	 3.223500000	 1.020550000
 N	 0.143180000	 2.624420000	-0.465220000
 O	-0.441720000	 4.752900000	-0.850280000
 Cu	 0.097410000	 0.589930000	-0.583880000
 C	 0.019250000	 4.774230000	 0.534800000
 H	-0.804580000	 5.136790000	 1.152920000
 H	 0.859500000	 5.468060000	 0.593490000
 N	-0.740110000	 0.783080000	-2.451420000
 O	-1.090770000	 1.688780000	-4.472250000
 C	-0.329200000	 3.486580000	-1.288530000
 C	-0.747710000	 3.299480000	-2.733280000
 C	-0.843800000	 1.847390000	-3.159130000
 C	-1.211110000	 0.254950000	-4.718470000
 H	-0.517750000	-0.005210000	-5.519830000
 H	-2.236280000	 0.061150000	-5.041040000
 C	-0.877250000	-0.397460000	-3.354380000
 H	-1.715810000	-0.997650000	-2.992700000
 C	 0.514760000	-0.812920000	 0.558240000
 C	 0.745770000	-1.752980000	 1.354410000
 C	 0.926780000	-2.774810000	 2.235610000
 C	-0.134100000	-3.137650000	 3.174990000
 C	 2.216540000	-3.546930000	 2.221110000
 O	 3.215850000	-2.962240000	 1.442440000
 H	 1.998210000	-4.556200000	 1.823960000
 H	 2.567740000	-3.667490000	 3.257710000
 O	 3.070210000	-4.829730000	 0.102610000
 C	 3.673770000	-3.753010000	 0.296840000
 O	 4.610290000	-3.203180000	-0.291080000
 C	-0.046450000	-4.311270000	 3.957630000
 C	-2.178890000	-3.807630000	 4.983200000
 C	-1.063060000	-4.641030000	 4.848320000
 C	-1.271470000	-2.310370000	 3.318170000
 C	-2.279030000	-2.641400000	 4.215570000
 H	-1.343460000	-1.402350000	 2.729160000
 H	 0.805820000	-4.974710000	 3.860230000
 H	-0.987260000	-5.549210000	 5.439110000
 H	-2.967830000	-4.066540000	 5.683960000
 H	-3.142640000	-1.990820000	 4.319530000
 C	-0.338370000	 2.622080000	 1.947520000
 C	 0.351280000	 1.961770000	 2.969590000
 C	-1.739570000	 2.573430000	 1.925580000
 C	-0.346280000	 1.269430000	 3.963100000
 H	 1.438250000	 1.977970000	 2.980110000
 C	-2.438670000	 1.883790000	 2.916870000
 H	-2.285700000	 3.066510000	 1.124280000
 C	-1.742200000	 1.230620000	 3.939470000
 H	 0.200850000	 0.753010000	 4.746990000
 H	-3.524690000	 1.852520000	 2.890230000
 H	-2.284320000	 0.688440000	 4.709370000
 C	 0.395980000	-1.214520000	-3.279520000
 C	 0.419810000	-2.398980000	-2.533650000
 C	 1.593670000	-0.717910000	-3.812110000
 C	 1.623370000	-3.067690000	-2.300310000
 H	-0.503940000	-2.775230000	-2.099410000
 C	 2.795760000	-1.392740000	-3.592010000
 H	 1.593300000	 0.211350000	-4.378690000
 C	 2.815970000	-2.560980000	-2.823290000
 H	 1.654360000	-3.952330000	-1.671380000
 H	 3.720360000	-0.993110000	-4.001250000
 H	 3.751830000	-3.052470000	-2.579790000
 C	-2.141900000	 3.948290000	-2.946870000
 H	-2.446240000	 3.829420000	-3.989460000
 H	-2.894160000	 3.477410000	-2.305040000
 H	-2.097710000	 5.014080000	-2.712790000
 C	 0.313530000	 4.009240000	-3.618570000
 H	 1.294740000	 3.536580000	-3.504050000
 H	 0.017650000	 3.956910000	-4.668820000
 H	 0.392270000	 5.059600000	-3.326610000

-C -N -O -H -S -F 0
6-31g(d)
****
-Cu 0
LANL2DZ
****

-Cu 0
LANL2DZ


