%chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/napropamide/gaussian/water/CONF37/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization napropamide CONF37 water 0 1 O 0.1184061313 -1.3478357265 0.2866407999 O -1.2955902614 -0.4256433658 -1.7584214116 N -3.1298151358 0.0051623760 -0.5201745005 C -1.2880982742 -1.3444429269 0.4393524543 C -1.9154053684 -0.5328390015 -0.7029053104 C -3.6508474349 0.9038037413 -1.5491430677 C -3.9079184216 -0.1107395393 0.7092362774 C 0.8239140373 -0.2071450083 0.4365499653 C 2.2271623620 -0.3393654146 0.2138331104 C -1.7239964182 -2.7978683537 0.3625040308 C 3.0468544479 0.8125188574 0.3364686073 C -2.9666704810 2.2616710690 -1.5860204299 C -3.7847327931 1.0762915997 1.6468245378 C 0.2888858996 1.0077697090 0.7827526784 C 2.8261862243 -1.5754162350 -0.1251614953 C 2.4663541341 2.0554207551 0.6853047448 C 1.1223829776 2.1384793026 0.9057512031 C 4.4369537479 0.6890100120 0.1072457321 C 4.1772520918 -1.6611539460 -0.3319707636 C 4.9916417809 -0.5181903291 -0.2179950727 H -1.5462474701 -0.9259220014 1.4170053141 H -3.5803765092 0.4199043417 -2.5238664465 H -4.7136846649 1.0334173032 -1.3489037510 H -4.9503783613 -0.2417110381 0.4157817280 H -3.6419262656 -1.0243679518 1.2347199092 H -2.8015804725 -2.8914172495 0.4855278816 H -1.2487798868 -3.3778121640 1.1530541348 H -1.4573701249 -3.2329792430 -0.6007819104 H -3.0611812398 2.7849421238 -0.6350872253 H -1.9069582276 2.1815753586 -1.8244939972 H -3.4303768460 2.8822536473 -2.3536152596 H -2.7544503250 1.2288978291 1.9693898117 H -4.1400306339 1.9985052694 1.1880811857 H -4.3888401602 0.8973739212 2.5367113411 H -0.7692712320 1.1348434880 0.9660681791 H 2.2202734801 -2.4655169335 -0.2213019605 H 3.1000984970 2.9283696957 0.7767743490 H 0.6714303573 3.0842809511 1.1758455283 H 5.0584831705 1.5714378815 0.1982357675 H 4.6228645770 -2.6134985846 -0.5874747313 H 6.0574448633 -0.5989962883 -0.3868111687 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/napropamide/gaussian/water/CONF37/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction napropamide CONF37 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/napropamide/gaussian/water/CONF37/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 napropamide CONF37 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/napropamide/gaussian/water/CONF37/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point napropamide CONF37 water 0 1