%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Fluxametamide CONF19 water 0 1 Cl 5.0543663222 3.5279713306 -1.1951517585 Cl 6.5633946280 -1.5864948775 -1.7889679958 F 3.7159718279 -0.9566496284 2.7155809408 F 2.8832498525 1.0284478295 2.7644641087 F 1.6320819773 -0.6784155386 3.1632163560 O 2.0383333382 -1.7279740996 0.6977881160 O -5.9405704737 -0.9995596365 -2.0375499630 O -9.4603345952 1.4444274406 0.1002215862 N 0.7292102683 -1.9290263109 0.3415063681 N -6.1845537589 0.3164151823 -0.2143284436 N -8.1458019527 1.2668488639 0.4593946055 C 2.3005115082 -0.3400556200 0.9177040699 C 0.9810958022 0.3646782716 0.5770367039 C 3.4890960782 0.1000336649 0.0885576321 C 0.1169712948 -0.8141123944 0.2718892882 C 2.6382449608 -0.2335119597 2.4085061625 C -1.2970051179 -0.7335018875 -0.0859940095 C 4.3799229631 -0.8421593509 -0.4091495943 C 3.7004895882 1.4534992800 -0.1477457760 C -2.0252833604 -1.8801393618 -0.4075363007 C -1.9394779778 0.4994309049 -0.0911365421 C -3.3718443853 -1.8301443789 -0.7344525073 C 4.7974921412 1.8456478121 -0.8951288793 C 5.4639483726 -0.4128128566 -1.1565074401 C -4.0092914886 -0.5784092065 -0.7093543191 C -3.2890925640 0.5679582072 -0.3912128306 C 5.6953682241 0.9273335260 -1.4130710111 C -4.0872380697 -3.1066345698 -1.0674875879 C -5.4513979094 -0.4552641341 -1.0624537959 C -7.5210632379 0.5839188461 -0.4114961613 C -10.1397696042 2.1715754498 1.1044361293 H 1.0693003095 1.0129022112 -0.2959253696 H 0.5728474942 0.9753862571 1.3838405230 H 4.2354098026 -1.8987070886 -0.2359638881 H 3.0142356487 2.2017081002 0.2260704572 H -1.5320853119 -2.8437602164 -0.4010547381 H -1.4045835668 1.4098678803 0.1434757385 H -3.7736329253 1.5359854110 -0.3909783822 H 6.5445953833 1.2457922134 -2.0015270445 H -3.4700811854 -3.9635456595 -0.8023464869 H -4.3069020458 -3.1782664051 -2.1327390480 H -5.0321166402 -3.2006174475 -0.5321499966 H -5.7449670497 0.6990006793 0.6129538629 H -7.9692015302 0.1869882001 -1.3156631018 H -10.1456059515 1.6417722833 2.0600038526 H -11.1657637767 2.2799118055 0.7573744316 H -9.7110039505 3.1658601438 1.2504738383 --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 Fluxametamide CONF19 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 Fluxametamide CONF19 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 Fluxametamide CONF19 water 0 1