%nprocshared=64 %mem=880000MB %NoSave %Chk=chk.chk %rwf=/scratch2/pbs.544501.ax4-login/rwf # nmr(spinspin,mixed) b3lyp scrf=(cpcm,solvent=chloroform) def2tzvpp empiricaldispersion=gd3bj integral=(acc2e=14,grid=ultrafine) scf=conver=10 4a 0 1 C 1.96064700 0.01926500 -0.62897500 C 2.93740900 -1.09546900 -0.56675200 C 2.97191500 -0.05337300 0.53262400 H 2.20861000 0.82236600 -1.31052900 H 2.55094000 -2.04538500 -0.22121800 H 3.74752200 0.69835000 0.49914100 C 2.48916400 -0.39550200 1.87948900 H 2.89250100 0.23211100 2.69340200 O 1.70220400 -1.28575800 2.12643700 C 4.06983700 -1.17787300 -1.55586300 H 4.90998600 -1.73306600 -1.13798500 H 3.74720600 -1.68482800 -2.46630300 H 4.42367500 -0.18386500 -1.83142500 C 0.50114300 -0.14760500 -0.41393600 C -0.36924200 0.93317100 -0.19917100 C -0.09138800 -1.41033600 -0.50068200 C -1.73929200 0.78224400 -0.07230600 C -1.45327500 -1.59864600 -0.35658500 H 0.53449100 -2.26674000 -0.69177400 C -2.26237800 -0.49334600 -0.13880600 H -2.37559300 1.63692400 0.08221200 H -1.88878600 -2.58303000 -0.41719500 N 0.12733900 2.31618000 -0.09375700 O -0.61425400 3.20973000 -0.47253400 O 1.23854700 2.49653600 0.37885800 N -3.71076500 -0.67406700 0.01592000 O -4.15234700 -1.81061700 -0.06204300 O -4.39337700 0.31975600 0.21332200