%chk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/water/CONF9/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization pyrisoxazole_RS CONF9 water 0 1 Cl -4.6636439427 -0.3567411508 0.0135889865 O 1.8571077332 -1.3354857435 -1.1260656218 N 2.8903200159 -0.4190911488 -0.7924931609 N 0.3233910072 2.7384960656 -1.2579330567 C 2.4586200183 0.1393949006 0.4955423897 C 1.8921580266 -1.0974523124 1.2018878282 C 1.1852830136 -1.8018052135 0.0483497249 C 1.3692089012 1.1740293194 0.2391030545 C 3.5955572429 0.7961562319 1.2663285870 C -0.2902250174 -1.4755435606 -0.0255039664 C 4.1459735874 -1.1491712866 -0.7668705733 C 0.4380253517 1.5031212314 1.2175406976 C 1.2668187980 1.8459903350 -0.9731303698 C -0.8562320967 -0.7925261115 -1.0945580585 C -1.1106351571 -1.8429208350 1.0375139278 C -0.5582050999 2.4195347695 0.9324879848 C -2.1995022833 -0.4463621757 -1.0889204329 C -2.4547460443 -1.5084106641 1.0584161821 C -0.5815830376 3.0006260301 -0.3236118262 C -2.9867606363 -0.8005096936 -0.0075634815 H 2.7073748620 -1.7075303122 1.5937482455 H 1.2328653510 -0.8785547412 2.0381036436 H 1.3078364582 -2.8875793347 0.1197154342 H 4.3631735541 0.0803643361 1.5593316979 H 3.2010782590 1.2423547393 2.1789987659 H 4.0629946157 1.5930441800 0.6869447993 H 4.9634335641 -0.4431276244 -0.6321084613 H 4.2919616349 -1.6201022566 -1.7376407621 H 4.2240158777 -1.9233128594 0.0043661693 H 0.4660971945 1.0392822024 2.1952303333 H 1.9789257515 1.6449786699 -1.7621516677 H -0.2515284054 -0.4991277634 -1.9403831411 H -0.6988827205 -2.3882991274 1.8787314132 H -1.3069957665 2.6762873384 1.6688143600 H -2.6205432517 0.1000782467 -1.9217984507 H -3.0743832709 -1.7926460398 1.8981193488 H -1.3534458600 3.7166072117 -0.5811355906 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/water/CONF9/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction pyrisoxazole_RS CONF9 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/water/CONF9/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 pyrisoxazole_RS CONF9 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrisoxazole_RS/water/CONF9/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point pyrisoxazole_RS CONF9 water 0 1