%nprocshared=24
%mem=120GB
#p opt freq=(NoRaman) b3lyp genecp scf=xqc scrf=(smd,solvent=tetrahydrofuran) nosymm guess=always empiricaldispersion=gd3 integral=(grid=UltraFine)

heterocoupled_preopt

2 2
 29	 3.625748000	 4.823328000	 10.096176000
 6	 3.611265000	 1.345496000	 10.136162000
 6	 5.152238000	 4.341704000	 6.822578000
 7	 3.856443000	 3.416849000	 8.712268000
 6	 5.194842000	 5.683176000	 6.444814000
 1	 4.280172000	 6.271219000	 6.439964000
 8	 3.454292000	 1.451141000	 7.766924000
 6	 7.542652000	 4.184363000	 6.482823000
 1	 8.455518000	 3.597826000	 6.499456000
 6	 7.579834000	 5.528858000	 6.110831000
 1	 8.522995000	 5.989545000	 5.834945000
 6	 6.404775000	 6.276908000	 6.089811000
 1	 6.428344000	 7.321765000	 5.796634000
 6	 3.845039000	 3.726819000	 7.260923000
 1	 3.031518000	 4.432597000	 7.075618000
 6	 6.333268000	 3.593774000	 6.836727000
 1	 6.316666000	 2.548018000	 7.137037000
 6	 3.511217000	 2.354186000	 6.636856000
 1	 2.534073000	 2.334802000	 6.155074000
 1	 4.274932000	 1.981642000	 5.954667000
 6	 3.634860000	 2.159339000	 8.866378000
 6	 2.318057000	 0.494556000	 10.181050000
 1	 2.334553000	-0.139515000	 11.069691000
 1	 2.263581000	-0.140046000	 9.295287000
 1	 1.431963000	 1.133307000	 10.217928000
 6	 3.644110000	 8.321405000	 10.091114000
 7	 4.975981000	 6.216730000	 9.680628000
 8	 6.011629000	 8.163820000	 9.908536000
 6	 6.728505000	 4.995931000	 10.868711000
 6	 6.633560000	 5.520404000	 12.161750000
 1	 6.369044000	 6.565008000	 12.311803000
 6	 6.887534000	 4.714698000	 13.267295000
 1	 6.822475000	 5.132632000	 14.267004000
 6	 7.231327000	 3.374158000	 13.089582000
 1	 7.439441000	 2.748013000	 13.951741000
 6	 7.324896000	 2.845450000	 11.804413000
 1	 7.606566000	 1.806537000	 11.663587000
 6	 7.076033000	 3.655737000	 10.697827000
 1	 7.158235000	 3.249421000	 9.692705000
 6	 6.413401000	 5.854514000	 9.662258000
 1	 6.625095000	 5.295887000	 8.752420000
 6	 7.089550000	 7.237815000	 9.619677000
 1	 7.860763000	 7.381777000	 10.375173000
 1	 7.475072000	 7.482597000	 8.629748000
 6	 4.879189000	 7.482491000	 9.885202000
 6	 3.837233000	 9.205505000	 11.347229000
 1	 4.693201000	 9.866574000	 11.202733000
 1	 4.007355000	 8.594400000	 12.239128000
 1	 2.944088000	 9.814686000	 11.499738000
 6	 2.030581000	 4.341180000	 13.361332000
 7	 3.393118000	 3.450296000	 11.509952000
 6	 1.911807000	 5.672058000	 13.758188000
 1	 2.795581000	 6.302495000	 13.804049000
 8	 3.796969000	 1.508150000	 12.501275000
 6	-0.359871000	 4.065941000	 13.618018000
 1	-1.242705000	 3.437405000	 13.562352000
 6	-0.473331000	 5.400979000	 14.008290000
 1	-1.446134000	 5.812711000	 14.257274000
 6	 0.663917000	 6.201820000	 14.082892000
 1	 0.581230000	 7.239145000	 14.391607000
 6	 3.376096000	 3.789093000	 12.954304000
 1	 4.151294000	 4.537280000	 13.136873000
 6	 0.887408000	 3.538673000	 13.298192000
 1	 0.964616000	 2.498719000	 12.988056000
 6	 3.764424000	 2.443834000	 13.605994000
 1	 4.761222000	 2.459999000	 14.046314000
 1	 3.036256000	 2.076635000	 14.328502000
 6	 3.615752000	 2.189503000	 11.385251000
 6	 4.855836000	 0.426675000	 10.117555000
 1	 4.817717000	-0.217491000	 9.236857000
 1	 4.863484000	-0.198814000	 11.011582000
 1	 5.776365000	 1.014952000	 10.088198000
 7	 2.287955000	 6.231097000	 10.497935000
 8	 1.273313000	 8.188329000	 10.266380000
 6	 0.536347000	 5.038143000	 9.283685000
 6	 0.628595000	 5.579493000	 7.997507000
 1	 0.882147000	 6.628445000	 7.861137000
 6	 0.388476000	 4.784320000	 6.881130000
 1	 0.452029000	 5.215108000	 5.886874000
 6	 0.063686000	 3.436765000	 7.041087000
 1	-0.131092000	 2.818254000	 6.170479000
 6	-0.027146000	 2.890915000	 8.319238000
 1	-0.292260000	 1.845919000	 8.446064000
 6	 0.204500000	 3.691726000	 9.436561000
 1	 0.121994000	 3.272735000	 10.436409000
 6	 0.846314000	 5.882749000	 10.501616000
 1	 0.621342000	 5.317036000	 11.403849000
 6	 0.185467000	 7.272668000	 10.552409000
 1	-0.585648000	 7.429090000	 9.799345000
 1	-0.195287000	 7.516936000	 11.544453000
 6	 2.399004000	 7.496130000	 10.295462000
 6	 3.463845000	 9.202854000	 8.831018000
 1	 2.602726000	 9.860229000	 8.960770000
 1	 3.312505000	 8.587972000	 7.938547000
 1	 4.356627000	 9.815299000	 8.690317000

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

-Cu 0
LANL2DZ


