%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Cartap-hydrochloride CONF114 water 0 1 S 0.4438291060 -2.5558033404 0.4442717222 S 0.4091229207 2.4107964325 0.0571154378 O -0.7827349776 -2.9158732822 -1.8827806578 O 2.2975002090 2.3989911117 1.9227611658 N -1.9459068661 0.6687818937 -0.3953796016 N 1.1256455852 -4.0817191654 -1.5567890880 N 2.1813824387 4.2374282222 0.6133684837 C -0.7252915925 -0.0606147891 -0.0903460541 C -0.9611125640 -1.4244598671 0.5834462432 C 0.2204251688 0.7595903070 0.7801908374 C -2.6944739898 0.0726886165 -1.4827584453 C -2.7990119834 0.9109994938 0.7510446729 C 0.1741688209 -3.2188095417 -1.1931354188 C 1.7865465068 3.0211731270 1.0059639296 H -0.2269348748 -0.2333440155 -1.0482000530 H -1.1265024351 -1.3107155769 1.6566176641 H -1.8414574488 -1.9267700639 0.1829332693 H -0.1489946407 0.8465588724 1.8022534468 H 1.1928595230 0.2692737789 0.8160883502 H -3.5095674346 0.7389085517 -1.7689796603 H -3.1432073525 -0.9015632463 -1.2468624343 H -2.0531727415 -0.0539458847 -2.3555014539 H -2.2460031436 1.3844121486 1.5619905698 H -3.2765251365 0.0065541239 1.1520554030 H -3.5983880724 1.5973509012 0.4685211316 H 1.9037525445 -4.3195847981 -0.9636292032 H 1.0656760982 -4.5347726909 -2.4555159221 H 1.7579403527 4.7272844628 -0.1577879607 H 2.9445609226 4.6886666473 1.0937660022 --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 Cartap-hydrochloride CONF114 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 Cartap-hydrochloride CONF114 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 Cartap-hydrochloride CONF114 water 0 1