%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization triafamone CONF2 water 0 1 S 0.6524096877 1.2771231206 -1.1947834162 F 2.6212158391 1.6442908500 2.0101045716 F 1.3336709496 3.6668201746 -0.4749917411 F 2.9956838329 2.2912860481 -0.8151871089 O -0.6458125171 1.8070835101 -1.5602975639 O 1.2935668631 0.2246844469 -1.9587613829 O 0.7139357647 -2.9493672814 -1.1095402838 O -3.5456334450 -0.4382133312 -2.1148669040 O -3.1085756051 -0.9996764205 2.3222096809 N 0.5922643755 0.7916123419 0.3745157304 N -1.3660765208 -1.4615905034 1.0255059376 N -1.5676505905 -1.2537409675 -1.3137934494 N -3.3828264038 -0.6911476455 0.0802067266 C 1.5821472484 -0.1030680057 0.8515508901 C 1.5608777444 -1.4602264431 0.5163831025 C 2.5939783067 0.3507911932 1.6847526101 C -0.2626266315 1.5131096580 1.3275929224 C 1.8059204504 2.7014697862 -1.2755527123 C 2.5641015791 -2.3061577145 0.9766723294 C 0.5036303250 -2.0333505936 -0.3520148640 C 3.5714634451 -0.4864637302 2.1808291975 C 3.5538476873 -1.8228060054 1.8159760109 C -0.9060675771 -1.5211862275 -0.2018824514 C -2.7974345063 -0.8073728202 -1.1051759702 C -2.6332962169 -1.0456099814 1.1022119421 C -3.0104432569 -0.4968378030 -3.4393164113 C -4.4513977802 -0.5582347335 2.5290215636 H -0.3371644686 0.9081273908 2.2259702995 H -1.2629307158 1.6285715095 0.9194738412 H 0.1301857037 2.4905646295 1.5966103757 H 1.8864273448 3.0553915927 -2.3059604538 H 2.5526099307 -3.3524787178 0.7045508005 H 4.3418217250 -0.0909534985 2.8296280815 H 4.3191973618 -2.4885765948 2.1894028814 H -3.7976503812 -0.1220144822 -4.0867845362 H -2.7651707747 -1.5186125734 -3.7242065313 H -2.1289558184 0.1342706020 -3.5397424926 H -5.1657627600 -1.2076953851 2.0252592308 H -4.5878609731 0.4680906799 2.1912194267 H -4.6121435281 -0.6091881405 3.6017724135 --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 triafamone CONF2 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 triafamone CONF2 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 triafamone CONF2 water 0 1