%nproc=24 %Mem=24000MB %Chk=Mh_1_nitrene #p SCRF(SMD,Solvent=Dichloromethane) M062X/genecp nosymm # scf(maxcyc=100) gfinput gfprint pop=full IOP(1/8=4) opt freq 0 1 C 2.29564600 1.66897500 -0.31767600 O 1.72337300 0.70953300 0.19530700 N 3.62095700 1.89713700 -0.53775200 O 1.60219800 2.75059100 -0.76106000 C 0.18296000 2.66939700 -0.58527200 H -0.06083100 2.61538800 0.48128000 H -0.17854900 1.74878200 -1.05904900 C -0.42397000 3.87712700 -1.22028300 H -0.16246600 4.06046200 -2.26237200 C -1.27877600 4.69076300 -0.58947600 H -1.52737200 4.49617700 0.45509900 C -1.92665000 5.84049700 -1.21291300 H -1.67403000 6.04516800 -2.25425700 C -2.79819300 6.63267400 -0.57565900 H -3.03981000 6.41037400 0.46469200 C -3.48145200 7.81607200 -1.18536000 H -3.17748800 7.96042000 -2.22634200 H -4.57131400 7.69730100 -1.15749200 H -3.25136200 8.73217700 -0.62820700 I 4.68459900 0.28167400 -0.07457800 C 4.70173000 0.27974300 2.02982500 C 5.87485800 0.63575900 2.69191800 C 3.54336300 -0.08861100 2.71254000 C 5.88434600 0.61459200 4.08542000 H 6.76105700 0.92534400 2.13670300 C 3.57024600 -0.09016700 4.10548600 H 2.64392200 -0.34757200 2.16501300 C 4.73570700 0.25569800 4.78814700 H 6.79006500 0.88520000 4.61895700 H 2.67672300 -0.36640400 4.65652000 H 4.74827400 0.24655300 5.87366100 I 0 I 0 S 2 1.00 0.7242000 -2.9731048 0.4653000 3.4827643 S 1 1.00 0.1336000 1.0000000 P 2 1.00 1.2900000 -0.2092377 0.3180000 1.1035347 P 1 1.00 0.1053000 1.0000000 P 1 1.00 0.0308000 1.0000000 D 1 1.00 0.2940000 1.0000000 **** O C H N 0 6-311++G** **** I 0 I-ECP 3 46 f potential 5 0 1.0715702 -0.0747621 1 44.1936028 -30.0811224 2 12.9367609 -75.3722721 2 3.1956412 -22.0563758 2 0.8589806 -1.6979585 s-f potential 5 0 127.9202670 2.9380036 1 78.6211465 41.2471267 2 36.5146237 287.8680095 2 9.9065681 114.3758506 2 1.9420086 37.6547714 p-f potential 5 0 13.0035304 2.2222630 1 76.0331404 39.4090831 2 24.1961684 177.4075002 2 6.4053433 77.9889462 2 1.5851786 25.7547641 d-f potential 5 0 40.4278108 7.0524360 1 28.9084375 33.3041635 2 15.6268936 186.9453875 2 4.1442856 71.9688361 2 0.9377235 9.3630657