%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization metconazole_cis CONF13 octanol 1 1 Cl -5.1234700113 -1.1369213310 0.6722128010 O 1.4306689414 -0.2448627897 -1.5248688913 N 0.3422055280 2.0600560463 -0.4430995976 N 0.6568232435 3.2554281727 0.0825634930 N -0.0810936702 3.4792067589 -1.9481911814 C 1.6612465540 -0.0431507518 -0.1472281179 C 3.0896319162 0.5318126041 0.1151935589 C 1.6618632341 -1.3841783400 0.6409311184 C 3.9474095189 -0.7362039753 -0.0141352893 C 3.1340057419 -1.8573116102 0.6372797474 C 0.4941757308 0.8276811041 0.3207779320 C 0.7227858632 -2.4762995219 0.1146660427 C 3.2218009826 1.0806335436 1.5391752617 C 3.5528588536 1.6016843108 -0.8697695075 C -0.7442332663 -2.1725501462 0.2355483114 C -0.1091803698 2.1822254087 -1.6702714931 C -1.5300348841 -1.9029310534 -0.8813884966 C -1.3503350331 -2.1296797066 1.4902078050 C -2.8761966096 -1.5866453391 -0.7583054933 C -2.6915927936 -1.8136185130 1.6348831620 C 0.3937559647 4.1134637428 -0.8496095793 C -3.4448722306 -1.5383026786 0.5035617272 H 1.3661680361 -1.1629518732 1.6711003769 H 4.9295001084 -0.5999336488 0.4428512342 H 4.1379622717 -0.9602796222 -1.0696950484 H 3.2448207077 -2.7951724097 0.0895568142 H 3.4701597503 -2.0546143582 1.6558074477 H 0.5965017732 1.1151097447 1.3630855224 H -0.4445433433 0.2862192839 0.2228599851 H 0.9392518451 -3.3803618196 0.6910303931 H 0.9707728370 -2.7175856195 -0.9207581461 H 4.2657828040 1.3296387215 1.7384604531 H 2.6447785941 1.9950670053 1.6854194467 H 2.9116406221 0.3687974817 2.3062443133 H 3.4309299163 1.3009800827 -1.9106829654 H 3.0445047800 2.5561667380 -0.7310582342 H 4.6171697203 1.7946024720 -0.7187237882 H 2.1563899204 -0.7436248665 -1.9173648882 H -0.4575736006 1.3951097113 -2.3170958054 H -1.0893509195 -1.9363541687 -1.8703061975 H -0.7668418245 -2.3471710312 2.3774787577 H -3.4701159800 -1.3809039208 -1.6390996568 H -3.1422366618 -1.7859339475 2.6181944360 H 0.5251076439 5.1798224850 -0.7768151740 H -0.3803746950 3.9045779067 -2.8184104134 --Link1-- %oldchk=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 metconazole_cis CONF13 octanol 1 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=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 metconazole_cis CONF13 octanol 1 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point metconazole_cis CONF13 octanol 1 1