%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Fluxametamide CONF29 water 0 1 Cl 5.5409996620 1.3949341155 -3.1037708458 Cl 5.0138881058 3.0764645851 1.9640929886 F 3.6565435565 -1.7898188208 2.1571534149 F 2.4273576117 -3.2691121179 1.1903733086 F 4.2438236896 -2.6029188087 0.2523164355 O 1.9777055528 -1.6860069530 -0.9664171511 O -6.1445639707 -0.5567040814 1.6312633639 O -9.2830184043 1.2481285661 -1.5404261138 N 0.6088222408 -1.6604646114 -1.0464838321 N -6.1120941827 0.3071288923 -0.4610691967 N -7.9193062017 1.0948665152 -1.6026666893 C 2.4295444926 -1.0896493334 0.2508778435 C 1.1462197276 -0.6810422923 0.9858492006 C 3.3756074052 0.0568579419 -0.0470394730 C 0.1171513752 -1.1206498074 -0.0026200738 C 3.1965367085 -2.2016659270 0.9742969979 C -1.3230742557 -0.9331156342 0.1566710658 C 3.7020622228 0.9527063410 0.9645637916 C 3.9489348481 0.1860681670 -1.3049523524 C -1.8156443365 -0.3414613008 1.3163347703 C -2.2187217485 -1.3137830776 -0.8418739234 C -3.1744392862 -0.1143696005 1.5154625464 C 4.8363245923 1.2248815067 -1.5345119098 C 4.6009515386 1.9711857099 0.7016608280 C -4.0539774371 -0.4755564797 0.4887458841 C -3.5666063102 -1.0726487886 -0.6746412444 C 5.1826299968 2.1285531636 -0.5454166337 C -3.6226269782 0.5284553747 2.7949228535 C -5.5206385499 -0.2542136827 0.6282151161 C -7.4678423408 0.5327890164 -0.5560150885 C -9.7545449489 1.8415928983 -2.7343700466 H 1.0923053299 0.3947641976 1.1570005000 H 1.0051564968 -1.1629509682 1.9551732120 H 3.2579261215 0.8736340439 1.9477107259 H 3.7115384514 -0.5004734276 -2.1043844545 H -1.1305260218 -0.0341260311 2.0966367152 H -1.8706452749 -1.7834255470 -1.7512098392 H -4.2488755410 -1.3712051422 -1.4604356802 H 5.8800748257 2.9310109271 -0.7397982845 H -2.7658048575 0.9228335939 3.3379017205 H -4.1227763442 -0.1850370473 3.4487146272 H -4.3134149019 1.3531350604 2.6220117906 H -5.5360495935 0.5900551077 -1.2433872755 H -8.0778840550 0.2143352815 0.2822351399 H -10.8318627351 1.9436355657 -2.6164504195 H -9.5535494446 1.2172329068 -3.6082752868 H -9.3228214736 2.8320182674 -2.8972967996 --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 CONF29 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 CONF29 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 CONF29 water 0 1