%chk=/home/apulgar/almacen/pesticidas/G2-G4/terbinafine/gaussian/octanol/CONF38/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization terbinafine CONF38 octanol 0 1 N -1.9602941909 -1.1261758748 0.6179871158 C -1.7923210957 -0.2819435981 -0.5547618540 C -2.3510758027 1.1060572342 -0.3927329626 C -1.8299956782 2.0116889585 0.5787714601 C -2.3751968266 3.3218796135 0.6672693208 C 4.9351306699 -2.4574070223 -1.1887313424 C -1.2988481965 -2.4077073385 0.4327789364 C -3.3593926256 1.5276184737 -1.2213416553 C -0.7737227639 1.6655532500 1.4567293175 C -3.3552097415 -1.3154775059 0.9526329117 C -3.4143177250 3.7083831265 -0.2116950158 C -3.8928369215 2.8293395941 -1.1397050715 C -1.8628610459 4.2251240594 1.6279108485 C 5.5039590111 -3.7666667181 -1.7465439118 C 5.5935814008 -2.1364716946 0.1572150988 C 5.1972178511 -1.3163375662 -2.1793077256 C 0.1817414422 -2.2680121906 0.2985589396 C -0.2958553618 2.5632374248 2.3731008000 C -0.8483313463 3.8554990915 2.4664933209 C 3.4880523336 -2.5982600455 -0.9983612204 C 0.8841789335 -2.8079256586 -0.7015248609 C 2.2944446135 -2.6915307625 -0.8408184183 H -2.2540234641 -0.7404227950 -1.4451893587 H -0.7226312963 -0.2098645255 -0.7738992480 H -1.5093592923 -3.0161638239 1.3188393618 H -1.7005559863 -2.9646778239 -0.4306632146 H -3.7569826211 0.8437758334 -1.9620999180 H -0.3468699394 0.6738739847 1.4116263955 H -3.8304357461 -0.3614853556 1.1817570530 H -3.4397660339 -1.9410736116 1.8424122905 H -3.9374843465 -1.7936200000 0.1495376772 H -3.8202763005 4.7103854927 -0.1384570964 H -4.6859627346 3.1236846194 -1.8148962992 H -2.2887887970 5.2198156335 1.6874026595 H 5.0494432015 -4.0216627525 -2.7048503709 H 5.3363618760 -4.5985869373 -1.0611788007 H 6.5805861743 -3.6699000790 -1.9001651399 H 5.4243815824 -2.9326415992 0.8834703769 H 6.6718706824 -2.0233756560 0.0285967481 H 5.2061519496 -1.2076897980 0.5781866498 H 6.2712097793 -1.1951327580 -2.3343310242 H 4.7384914716 -1.5183502452 -3.1482069931 H 4.8017657288 -0.3694508761 -1.8094952622 H 0.6922303068 -1.7072407047 1.0761953073 H 0.5117116949 2.2776071360 3.0351875503 H -0.4642355194 4.5537450274 3.1990856537 H 0.3646906264 -3.3576257156 -1.4821119007 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G2-G4/terbinafine/gaussian/octanol/CONF38/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction terbinafine CONF38 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G2-G4/terbinafine/gaussian/octanol/CONF38/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum terbinafine CONF38 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G2-G4/terbinafine/gaussian/octanol/CONF38/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point terbinafine CONF38 octanol 0 1