%nprocshared=8
%mem=20GB
#p B3LYP gen pseudo=read empiricaldispersion=GD3 nosymm scf=xqc SCRF=(SMD,solvent=dichloromethane) int=(grid=ultrafine)

rigid_step_015_re_SP

0 1
 Cu	-0.686217000	-0.357593000	-1.502886000
 N	 1.241141000	-1.191515000	-2.452820000
 N	 2.389786000	-0.694973000	-1.913992000
 N	 0.215073000	 1.534917000	-1.351677000
 N	 1.547733000	 1.556479000	-1.059744000
 N	 0.243755000	-0.823125000	 0.332343000
 N	 1.556579000	-0.460397000	 0.457873000
 B	 2.315188000	 0.251717000	-0.699582000
 C	 1.600670000	-2.059624000	-3.390322000
 C	 3.004844000	-2.149060000	-3.487284000
 C	 3.463891000	-1.256584000	-2.523147000
 C	-0.170292000	 2.796561000	-1.545584000
 C	 0.920221000	 3.673770000	-1.395632000
 C	 1.989878000	 2.836590000	-1.082157000
 C	-0.124609000	-1.362095000	 1.495332000
 C	 0.949497000	-1.371985000	 2.403250000
 C	 1.996670000	-0.786645000	 1.696126000
 H	 3.404968000	 0.531558000	-0.340563000
 N	-1.886510000	-0.551747000	-2.937969000
 S	-3.531449000	-0.395636000	-3.125036000
 O	-3.954114000	-1.453967000	-4.065296000
 O	-3.904013000	 0.996458000	-3.448598000
 C	-4.166932000	-0.781110000	-1.498965000
 C	-4.521903000	-2.096490000	-1.197626000
 C	-4.328299000	 0.246707000	-0.564576000
 C	-5.050962000	-2.380198000	 0.061238000
 H	-4.398261000	-2.879294000	-1.938318000
 C	-4.855716000	-0.056481000	 0.687052000
 H	-4.058103000	 1.264711000	-0.821082000
 C	-5.230223000	-1.369529000	 1.017989000
 H	-5.334990000	-3.401117000	 0.301108000
 H	-4.983759000	 0.736600000	 1.418677000
 C	-5.825611000	-1.676897000	 2.369105000
 H	-5.318223000	-1.121255000	 3.164453000
 H	-6.883676000	-1.388363000	 2.399681000
 H	-5.768503000	-2.744537000	 2.600228000
 Br	-1.885740000	-1.956495000	 1.791459000
 Br	-1.951972000	 3.220333000	-1.965421000
 Br	 0.313564000	-2.999960000	-4.398173000
 Br	 4.025967000	-3.221482000	-4.648504000
 Br	 5.246358000	-0.839696000	-2.088721000
 Br	 3.753151000	-0.480203000	 2.298677000
 Br	 0.964480000	-2.017565000	 4.171416000
 Br	 0.931907000	 5.546214000	-1.584828000
 Br	 3.771859000	 3.334571000	-0.741960000
 H	-1.392711000	-0.278610000	-4.019774000
 Si	-0.659059000	 0.592905000	-5.711715000
 C	-1.570333000	 2.241527000	-5.670059000
 C	-1.146228000	-0.495104000	-7.170009000
 C	 1.193146000	 0.795766000	-5.521022000
 H	-2.627725000	 2.094905000	-5.431682000
 H	-1.147334000	 2.911807000	-4.916715000
 H	-1.492167000	 2.736844000	-6.646991000
 H	-0.634269000	-1.461677000	-7.140414000
 H	-2.225048000	-0.684735000	-7.156236000
 H	-0.900635000	-0.006241000	-8.121808000
 C	 1.721609000	 1.728935000	-4.603329000
 C	 2.104738000	 0.021016000	-6.267643000
 C	 3.097488000	 1.888511000	-4.446486000
 H	 1.053085000	 2.339781000	-4.003943000
 C	 3.482997000	 0.184716000	-6.117341000
 H	 1.738376000	-0.711751000	-6.981540000
 C	 3.983212000	 1.117307000	-5.205477000
 H	 3.480864000	 2.614426000	-3.735910000
 H	 4.166266000	-0.417670000	-6.708433000
 H	 5.055285000	 1.242805000	-5.085605000

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

-Cu 0
def2


