%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization terbinafine CONF44 gas 1 1 N 1.7014098228 -0.7310893177 -0.5354617833 C 3.0550719673 -0.3643718736 0.0321398099 C 2.9488394014 0.7734802263 0.9938581238 C 2.6066922137 2.0742619848 0.5246304642 C 2.4153348329 3.1073814540 1.4791646610 C -5.2131201579 -2.7517655087 -1.3266999397 C 0.7800881347 -1.3256851290 0.5078857923 C 3.1454382414 0.5537404627 2.3335887568 C 2.4459040295 2.3928838932 -0.8455897517 C 1.8266205009 -1.6022204956 -1.7284078631 C 2.6210930318 2.8337835087 2.8504440062 C 2.9945388554 1.5902227212 3.2711456719 C 2.0333598377 4.3941654684 1.0403918797 C -5.8483811506 -3.9144097901 -0.5527487466 C -5.2794002913 -3.0302347011 -2.8349838568 C -5.9442803217 -1.4432042208 -1.0033222171 C -0.6326241111 -1.3358575462 0.0494340542 C 2.0797430502 3.6513810732 -1.2401417941 C 1.8564595681 4.6611869232 -0.2878163894 C -3.8102265731 -2.6316607791 -0.9319138406 C -1.2986619434 -2.4667774597 -0.2158366510 C -2.6538684613 -2.5301088185 -0.6036691790 H 3.6976566788 -0.1345924749 -0.8192700976 H 3.4492405529 -1.2622509797 0.5081606762 H 1.1561129385 -2.3278958081 0.7193516128 H 0.9028486422 -0.7144389238 1.4021900950 H 3.4220708457 -0.4343003462 2.6828827417 H 2.6684563102 1.6628330805 -1.6170400153 H 2.3502770716 -2.5132410942 -1.4479572464 H 2.3921280737 -1.0824821633 -2.4976269678 H 0.8378149589 -1.8495431230 -2.1038087638 H 2.4838948119 3.6324297453 3.5685259265 H 3.1628875054 1.3919931662 4.3202793953 H 1.8866241657 5.1742230213 1.7767929187 H -6.8950699462 -4.0197008187 -0.8409790503 H -5.8119026650 -3.7435871672 0.5229161165 H -5.3438657749 -4.8566727589 -0.7647471811 H -6.3214555439 -3.1218487673 -3.1441204871 H -4.8283202678 -2.2218331185 -3.4102450756 H -4.7695590537 -3.9583973647 -3.0918634489 H -5.9091077554 -1.2208277496 0.0630844640 H -5.5103333646 -0.6005837243 -1.5414870872 H -6.9920311234 -1.5245316661 -1.2952910562 H -1.1449151216 -0.3811592265 -0.0092844263 H 1.9769418547 3.8768457910 -2.2929440951 H 1.5640974272 5.6502244434 -0.6118001083 H -0.7835950901 -3.4203766442 -0.1175253740 H 1.2678901098 0.1464083609 -0.8360745252 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction terbinafine CONF44 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 CONF44 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 CONF44 gas 1 1