%chk=/home/apulgar/almacen/pesticidas/G1_new/Pyridaphenthion/gaussian/water/CONF43/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Pyridaphenthion CONF43 water 0 1 S 0.9458519065 -2.0939164425 1.8797016373 P 1.9314421307 -0.7474109786 0.9449188996 O 1.4924702241 0.8067704514 1.2722135986 O 1.9730614818 -0.7953875950 -0.6416211303 O 3.4465229730 -0.6588448257 1.3931255394 O -3.3785538116 2.6065349602 0.1126566665 N -1.7031243663 1.0750244235 -0.1021581749 N -0.4909866840 0.6071279875 0.2064134694 C -2.4707479518 0.1808201733 -0.9074564497 C 0.2718620449 1.2977531464 0.9641229344 C -2.2317913676 2.2583130509 0.3720191650 C -0.0923518121 2.5638644500 1.5008873569 C -1.3200181258 3.0227345322 1.1983064768 C -2.5467579966 -1.1518534517 -0.5248975638 C -3.0867557970 0.6215109655 -2.0702800902 C 1.1372076150 -1.6548711174 -1.4530040280 C 4.4426065267 0.1554169350 0.7226479138 C -3.2484773413 -2.0502538254 -1.3134327930 C -3.7941640817 -0.2846616859 -2.8473656898 C -3.8783122189 -1.6186596586 -2.4726335352 C 0.7735599740 -0.9332057090 -2.7232034763 C 5.5872670484 0.3674495140 1.6772152970 H 0.5951437519 3.1190575012 2.1245604744 H -1.6754505539 3.9710985849 1.5766733439 H -2.0517241383 -1.4886601028 0.3769636870 H -3.0032142092 1.6518246180 -2.3867076786 H 1.7064496896 -2.5609777599 -1.6630754025 H 0.2439426689 -1.9375661635 -0.8967279876 H 4.7699586277 -0.3721827329 -0.1735109308 H 4.0116951718 1.1113199082 0.4211833594 H -3.3047194663 -3.0885730906 -1.0152685022 H -4.2732716179 0.0556733455 -3.7555630973 H -4.4293971557 -2.3205051899 -3.0842773152 H 1.6555184153 -0.6561659152 -3.3008743093 H 0.1676841822 -1.5977913948 -3.3399962520 H 0.1880453721 -0.0354033761 -2.5259552783 H 6.0369292708 -0.5773975125 1.9826344211 H 6.3574655127 0.9569628656 1.1797836300 H 5.2716604561 0.9111588545 2.5673789684 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyridaphenthion/gaussian/water/CONF43/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Pyridaphenthion CONF43 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyridaphenthion/gaussian/water/CONF43/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 Pyridaphenthion CONF43 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyridaphenthion/gaussian/water/CONF43/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Pyridaphenthion CONF43 water 0 1