%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization terbinafine CONF53 gas 1 1 N 1.1024040997 -0.5649002664 0.7191565918 C 2.3411445105 -0.1734405764 1.4936221750 C 3.1353782928 0.8522021730 0.7532846595 C 2.6267363148 2.1748079886 0.6046897938 C 3.3593793538 3.0935577625 -0.1915968013 C -5.4192677722 -2.9396053706 -1.2341775513 C 0.1270800140 -1.3511939140 1.5668156331 C 4.3337226178 0.5058030898 0.1831855099 C 1.4272193201 2.6230645645 1.2089774046 C 1.4325994743 -1.2663344407 -0.5462904915 C 4.5863110837 2.6912900030 -0.7664373123 C 5.0744355143 1.4311097252 -0.5725094534 C 2.8549553043 4.3985460829 -0.3849797309 C -5.5937271219 -1.8346006262 -2.2845230299 C -6.4832755552 -2.7862958134 -0.1383804721 C -5.5378603186 -4.3185990464 -1.8950371876 C -1.2132908222 -1.4317388192 0.9324852416 C 0.9667196993 3.8963713551 1.0067279246 C 1.6792427719 4.7912504312 0.1898541190 C -4.0977858366 -2.8093685377 -0.6230296267 C -1.7296459479 -2.5750901625 0.4647243994 C -3.0093744978 -2.6885930246 -0.1172279685 H 2.9117365295 -1.0872914691 1.6587795634 H 2.0008562884 0.1842242439 2.4664727988 H 0.5715257379 -2.3338205533 1.7299842496 H 0.0800452762 -0.8376183907 2.5289632883 H 4.7216102405 -0.4978229396 0.3125342295 H 0.8773284974 1.9858215587 1.8937837719 H 1.9553993749 -2.1904361844 -0.3093313247 H 2.0688413008 -0.6315853192 -1.1553625330 H 0.5140119911 -1.4922535768 -1.0793786366 H 5.1417307317 3.4040746104 -1.3628631210 H 6.0203366972 1.1355073789 -1.0039554412 H 3.4200901651 5.0908574587 -0.9960719204 H -4.8404323097 -1.9075514456 -3.0687805820 H -5.5253189714 -0.8441338967 -1.8349774266 H -6.5748364462 -1.9246744686 -2.7520518899 H -6.4100928748 -1.8177772337 0.3556027336 H -7.4769168752 -2.8646547631 -0.5812033310 H -6.3900129975 -3.5634274808 0.6196808816 H -4.7901441131 -4.4516878633 -2.6766483295 H -5.4154345932 -5.1202656136 -1.1672999370 H -6.5228089825 -4.4254128805 -2.3510725267 H -1.8025347963 -0.5215508121 0.8947079175 H 0.0560568116 4.2227233057 1.4906073920 H 1.3033090795 5.7929256175 0.0349354138 H -1.1473945353 -3.4914302888 0.5365812293 H 0.6378028070 0.3103831733 0.4607329055 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction terbinafine CONF53 gas 1 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum terbinafine CONF53 gas 1 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point terbinafine CONF53 gas 1 1