%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization terbinafine CONF29 gas 1 1 N 2.3376868218 -1.2415379485 -0.3228450450 C 2.1124150014 -0.9258340998 1.1397890230 C 2.3685385335 0.5179729755 1.4257061727 C 1.4582524877 1.5097640646 0.9575020878 C 1.7726029101 2.8752326062 1.1866453121 C -4.5921133695 -1.6405999460 -1.1928054801 C 1.7314893447 -2.5668839182 -0.7319525398 C 3.4926239520 0.8856261064 2.1208852267 C 0.2544114210 1.2051246283 0.2776421310 C 3.7703551185 -1.1522113381 -0.6965566143 C 2.9454273160 3.2083498592 1.9016118478 C 3.7828442665 2.2380323210 2.3716281549 C 0.8990449328 3.8766730359 0.7085326837 C -5.0672481012 -2.2058136737 0.1510737931 C -5.3080663002 -2.3530801877 -2.3477521652 C -4.8685714310 -0.1312358046 -1.2559659174 C 0.2513808890 -2.5578274057 -0.5677502708 C -0.5715331882 2.1991428397 -0.1735675499 C -0.2438940165 3.5503991164 0.0341599479 C -3.1516779673 -1.8520729263 -1.3224718350 C -0.5630524783 -2.1515646281 -1.5511475611 C -1.9611128139 -2.0191319118 -1.4229462045 H 2.7772930505 -1.5786169847 1.7060096868 H 1.0865938619 -1.2121891508 1.3685494820 H 2.0197178794 -2.7261064476 -1.7717058751 H 2.2176812067 -3.3320085365 -0.1258051064 H 4.1709293213 0.1251583259 2.4900535204 H -0.0652532669 0.1789388087 0.1382039216 H 4.3210347462 -1.9350165926 -0.1800210500 H 4.1607418007 -0.1796733487 -0.4114719558 H 3.8715753539 -1.2860150938 -1.7703146022 H 3.1692419851 4.2525608741 2.0800704076 H 4.6703136716 2.5008167399 2.9297872020 H 1.1469568068 4.9148923708 0.8896284030 H -4.8751209879 -3.2760430232 0.2226652906 H -6.1412652795 -2.0499542409 0.2578909733 H -4.5715228442 -1.7139457828 0.9879460822 H -4.9859802830 -1.9681591497 -3.3148305401 H -5.1216753361 -3.4264089080 -2.3291634157 H -6.3841652152 -2.1970974074 -2.2635812183 H -4.3683704934 0.3992427040 -0.4451534073 H -4.5369419169 0.2945274035 -2.2028680849 H -5.9399846254 0.0494216607 -1.1626632980 H -0.1670637466 -2.8731210604 0.3800641646 H -1.4909842713 1.9403149218 -0.6817679260 H -0.9044723692 4.3263099140 -0.3268770792 H -0.1406798781 -1.8794575427 -2.5173195904 H 1.8344506926 -0.5199708484 -0.8468513240 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction terbinafine CONF29 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 CONF29 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 CONF29 gas 1 1