%mem=23300MB %nproc=12 #p M06/GENecp Temperature=323 opt=(maxstep=3) nosymm freq=noraman scf=(maxcycle=500,xqc) scrf=(smd,solvent=n,n-DiMethylFormamide) Triad project-ALM 1 1 6 2.091559 7.914834 -0.291125 1 2.685539 7.078082 0.077296 1 1.979096 7.851261 -1.373628 1 2.557522 8.860309 -0.013061 6 0.079467 6.559575 -0.033237 1 0.695390 5.738542 0.334196 1 -0.907521 6.527209 0.428316 1 -0.009954 6.508415 -1.118549 6 0.868818 7.936784 1.818443 1 1.342985 8.885565 2.070106 1 -0.125814 7.880961 2.260957 1 1.482402 7.104123 2.162841 6 -0.094414 8.989146 -0.160425 1 -1.076223 8.932259 0.309953 1 0.400832 9.922850 0.107049 1 -0.189593 8.906490 -1.243318 7 0.736215 7.849802 0.333191 -Cu -Ag -Au -I SDD **** -C -H -P -F -S -O -N -Br 6-31+G(d,p) **** -Cu -Ag -Au -I SDD