%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization terbinafine CONF54 gas 1 1 N 1.1236761810 -0.5747905520 0.5220919235 C 2.4262320449 -0.3190121059 1.2481342989 C 3.1474972338 0.8509913091 0.6641840604 C 2.6243875724 2.1655737338 0.8321764975 C 3.2789536159 3.2408679754 0.1761725797 C -5.4073910380 -3.0016410442 -1.4081919107 C 0.2356663547 -1.5368553643 1.2792392936 C 4.2890456168 0.6510000111 -0.0690784845 C 1.4835636296 2.4580173919 1.6183482870 C 1.3401073047 -0.9997242306 -0.8835192278 C 4.4480824001 2.9875582779 -0.5767194096 C 4.9546156195 1.7245683507 -0.6859719274 C 2.7574474849 4.5476987205 0.2978585937 C -6.4127502739 -2.3403818391 -0.4564830817 C -5.7456666751 -4.4873104979 -1.5825482023 C -5.4319842882 -2.2938420462 -2.7705584195 C -1.1400832882 -1.5812740015 0.7222988630 C 1.0039770101 3.7362098107 1.7198190280 C 1.6395301367 4.7926813054 1.0444710106 C -4.0634512964 -2.8769056006 -0.8463188248 C -1.6436168083 -2.6696909267 0.1270916338 C -2.9523987091 -2.7645551342 -0.3901304808 H 3.0121946289 -1.2351858161 1.1746061218 H 2.1733235110 -0.1713128011 2.2991022304 H 0.7268154795 -2.5103341664 1.2471292318 H 0.2352148187 -1.1928127491 2.3155234312 H 4.6891205563 -0.3499646852 -0.1808788415 H 0.9990497081 1.6851755022 2.2060680109 H 0.3785788614 -1.1271558758 -1.3712204591 H 1.8787198046 -1.9448593557 -0.8854059614 H 1.9230065897 -0.2444924864 -1.4016521953 H 4.9453854992 3.8170888544 -1.0633546532 H 5.8580692237 1.5415626053 -1.2503034337 H 3.2630193735 5.3602807612 -0.2084227419 H -6.4142405381 -2.8238918704 0.5200731973 H -7.4178549710 -2.4196913327 -0.8724621458 H -6.1902901178 -1.2831308089 -0.3133928322 H -5.0466708046 -4.9781501265 -2.2593687466 H -5.7236358721 -5.0149089522 -0.6293921219 H -6.7476349038 -4.5903493782 -2.0010453345 H -4.7221254195 -2.7425445689 -3.4651527498 H -6.4277576840 -2.3747874182 -3.2080719561 H -5.1926779152 -1.2349696565 -2.6739222727 H -1.7632408461 -0.7027855963 0.8533017821 H 0.1407116239 3.9398095384 2.3388957065 H 1.2497154541 5.7973031341 1.1310863260 H -1.0222578172 -3.5577349630 0.0313963653 H 0.6336334430 0.3236229050 0.4891102788 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction terbinafine CONF54 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 CONF54 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 CONF54 gas 1 1