%chk=/lustre/proyectos/fulerenos/mleiferm/ipflufenoquin/ipflunequin_censo/water/CONF11/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization CONF11 water 0 1 C 4.4079234029 -0.7374483425 1.1292627451 C 3.5921215278 -1.8620407155 1.2884518256 C 2.3134229854 -1.8413121067 0.8013237261 C 1.8177873517 -0.6976849566 0.1424131661 C 3.9553306019 0.3809699300 0.4906201118 C 2.6459882784 0.4329205731 -0.0248301869 C 0.1061292736 0.5340368491 -0.9759796474 N 2.2344455357 1.5571311554 -0.6511810918 C 0.5017589437 -0.6162831059 -0.3635977436 F 5.6540350588 -0.7586980286 1.6140170963 H 3.9851775944 -2.7323975591 1.7970379658 H 1.6728834928 -2.7047927235 0.9215436328 F 4.7526073463 1.4399969034 0.3533247711 C 1.0176109289 1.6236009308 -1.1146401291 O -1.1260201089 0.7512122117 -1.4942146710 H -0.1599568736 -1.4652131363 -0.2454051612 C 0.5776028977 2.8755917011 -1.7983436632 H 0.2365078586 2.6794973900 -2.8161432908 H 1.3991112301 3.5863706572 -1.8434637089 H -0.2527941740 3.3467334012 -1.2685739889 C -2.8809405248 -0.1597176381 -0.0841294153 C -3.8557827665 -1.1577357942 -0.0324347379 F -4.6447336714 -1.2450859536 1.0537037302 C -4.0848966751 -2.0918563178 -1.0212433545 H -4.8660397921 -2.8292234241 -0.8922357770 C -3.3036292621 -2.0573709555 -2.1622869993 H -3.4627197044 -2.7760981511 -2.9539111060 C -2.3150650443 -1.0988594890 -2.2761784741 H -1.6880450284 -1.0521984973 -3.1568615450 C -2.1149579542 -0.1769622531 -1.2578955923 C -2.7179218892 0.8319383699 1.0874468263 C -4.0172538816 1.6084439394 1.3205551155 C -2.2778910285 0.0780730607 2.3414120070 H -4.8542816771 0.9807600157 1.6101433556 H -4.3053192067 2.1542813025 0.4195421799 H -3.8616902180 2.3350538600 2.1191983029 H -3.0155452545 -0.6488831568 2.6681850903 H -2.1273838057 0.7835350846 3.1600856264 H -1.3378104766 -0.4485961418 2.1686647389 O -1.6872344550 1.7714840669 0.8595260579 H -1.9770647338 2.4021299061 0.1905090074 --Link1-- %oldchk=/lustre/proyectos/fulerenos/mleiferm/ipflufenoquin/ipflunequin_censo/water/CONF11/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction CONF11 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/lustre/proyectos/fulerenos/mleiferm/ipflufenoquin/ipflunequin_censo/water/CONF11/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 CONF11 water 0 1 --Link1-- %oldchk=/lustre/proyectos/fulerenos/mleiferm/ipflufenoquin/ipflunequin_censo/water/CONF11/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point CONF11 water 0 1