%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Spirodiclofen CONF77 water 0 1 Cl 1.3831664873 1.6196975988 2.4639759605 Cl 5.7654727841 0.2089892511 -0.2680280242 O -2.1063289473 2.2605804389 0.0791177414 O -1.0504432057 -1.0381315775 -0.6937588096 O -0.2660304265 3.4913431288 0.3108809810 O 0.1517249786 -1.6479115957 1.0903112730 C -2.4591675428 0.8984325816 -0.2099956851 C -3.2696248186 0.8594966991 -1.5041090653 C -3.2480470093 0.3241484265 0.9675491928 C -4.6255117639 1.5371532447 -1.3403589537 C -4.6068884090 0.9992668321 1.1188652427 C -5.4081600351 0.9416177856 -0.1760404462 C -1.1157793978 0.2533934346 -0.3396120402 C -0.1302756686 1.1219402189 -0.1092150129 C -0.7758938623 2.4157947346 0.1272629699 C -0.2011808878 -3.2573585318 -0.6990638359 C 1.3162923613 0.9167943179 -0.1459993168 C -0.3162445888 -1.9385872975 0.0287278742 C -1.5759031554 -3.7282263992 -1.2086638109 C 0.7316025916 -3.0337392931 -1.9000249602 C 0.4208085907 -4.2896310686 0.2365274377 C 2.1121328073 1.1298149401 0.9774480804 C 1.9359783808 0.4670420482 -1.3085249082 C -2.6346544182 -3.9284047756 -0.1349840600 C 3.4807453390 0.9228526837 0.9513584737 C 3.3005473267 0.2395508056 -1.3597142082 C 4.0595715771 0.4775636236 -0.2259859667 H -2.6926378226 1.3198736258 -2.3094311615 H -3.4178423388 -0.1890451027 -1.7756470089 H -3.3904932689 -0.7449323429 0.7862677537 H -2.6579131876 0.4180277185 1.8821523772 H -5.1865717222 1.4270330450 -2.2701393286 H -4.4913142618 2.6115829137 -1.1877335102 H -4.4745305474 2.0401336488 1.4269306782 H -5.1540645173 0.5082355715 1.9257247937 H -6.3561322408 1.4690095250 -0.0522865976 H -5.6561704018 -0.1005104631 -0.4025547744 H -1.9465936804 -3.0334042837 -1.9651089728 H -1.4056636856 -4.6731419863 -1.7309526986 H 0.3166793874 -2.3296392622 -2.6214340085 H 0.8803860158 -3.9846807466 -2.4130868453 H 1.7111926235 -2.6693750016 -1.5865556136 H 1.4367886773 -4.0148668371 0.5204136493 H 0.4716891733 -5.2513967201 -0.2749112739 H -0.1561785694 -4.4305391911 1.1500968296 H 1.3370388826 0.2950841165 -2.1930321846 H -3.5755013056 -4.2392945863 -0.5897616905 H -2.3516734417 -4.6985154154 0.5825415580 H -2.8394870384 -3.0124163576 0.4239250887 H 4.0801794140 1.0939142965 1.8346039103 H 3.7599123761 -0.1116789118 -2.2729731354 --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 Spirodiclofen CONF77 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 Spirodiclofen CONF77 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 Spirodiclofen CONF77 water 0 1