%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization mandestrobin CONF126 water 0 1 O -1.0456813400 -1.1180861185 0.3176144909 O 0.9131940423 0.2884448086 -1.4697501459 O 2.7288188011 1.6195001466 1.2489014568 N 1.0410322720 2.4441623215 -0.0076348131 C 2.1734498225 -0.9872200447 0.1801683154 C 1.1876309562 -1.4749981765 1.0512402474 C 2.0190436504 0.2987048499 -0.6074738701 C -0.0976499479 -0.7430947507 1.3103719885 C 3.3346602878 -1.7270808526 -0.0061188869 C 1.4039339288 -2.6803464882 1.7092216882 C -2.0001801751 -0.2365500769 -0.0671377830 C 1.9453152009 1.5184989661 0.3084494776 C -2.7781749616 -0.6352521728 -1.1666250592 C 3.5404054432 -2.9292374004 0.6568076387 C 2.5692866584 -3.4098056952 1.5187555345 C -2.2266695019 0.9849908426 0.5532781920 C -3.1985446727 1.8647069424 0.0732961541 C -3.7474752723 0.2454475277 -1.6201433641 C -3.9582139481 1.4846067383 -1.0223807761 C -2.5607590555 -1.9657305817 -1.8223550692 C -3.3820283952 3.1951629262 0.7405689469 C 1.0362418158 -0.6116821895 -2.5500779384 C 0.7702076320 3.5840404199 0.8374040819 H 2.9434833720 0.4351571456 -1.1908136616 H -0.4851398157 -1.0023737535 2.2994519658 H 0.0636380336 0.3334291992 1.3121622107 H 4.0943187775 -1.3555885943 -0.6833051559 H 0.6462506978 -3.0495446828 2.3900437104 H 4.4546954333 -3.4852978572 0.4970089468 H 2.7150002358 -4.3446934947 2.0435169239 H -1.6593845252 1.2847163626 1.4254330395 H -4.3543956678 -0.0435279740 -2.4703780253 H -4.7193017716 2.1484232451 -1.4135553007 H -1.5492702363 -2.0699450713 -2.2195229151 H -3.2534092126 -2.0994131196 -2.6521013056 H -2.7157756141 -2.7945934292 -1.1291825924 H 0.3695315213 2.2198782821 -0.7251647797 H -3.5445737322 3.0856708608 1.8137638026 H -2.4955830111 3.8211104259 0.6166202452 H -4.2310374087 3.7370828505 0.3258902801 H 1.0618990955 -1.6548748535 -2.2227508813 H 0.1680024959 -0.4699867941 -3.1910064140 H 1.9395727639 -0.4132517777 -3.1366113547 H 0.0952192671 4.2520444982 0.3103324914 H 0.3024437413 3.2936093984 1.7795890162 H 1.6824845008 4.1341428266 1.0607380025 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction mandestrobin CONF126 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum mandestrobin CONF126 water 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point mandestrobin CONF126 water 0 1