%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Hydroprene CONF286 octanol 0 1 O 3.9627434036 -1.0287166446 0.7113397576 O 3.3865858175 -2.5620870203 -0.8029887218 C -4.0730518409 -0.4800147636 -0.0781462008 C -3.3543635592 0.5601275782 -0.9436217719 C -2.7174934796 1.7237068665 -0.1910020407 C -1.9643086791 2.6650513901 -1.1243338159 C -1.3125022216 3.8688802284 -0.4404795645 C -3.1421721339 -1.1430392569 0.9510360979 C -5.2987246580 0.0943579011 0.6219252147 C -0.2296788722 3.4534670956 0.5503829400 C -0.7367585379 4.8222672378 -1.4819845445 C -1.9215157739 -1.7332410898 0.3336792574 C -0.6724916554 -1.3732493456 0.6477738227 C 0.5428329274 -1.9099451186 0.0413873751 C 0.3831987305 -2.9561753615 -1.0147438356 C 1.7143872733 -1.4050117377 0.4848888158 C 3.0665660818 -1.7528537665 0.0406820924 C 5.3501578454 -1.2233902778 0.4098932598 C 6.1489772826 -0.3259948273 1.3214097618 H -4.4187153625 -1.2689912174 -0.7564895626 H -4.0684661499 0.9527794601 -1.6756796186 H -2.5783982877 0.0575713346 -1.5314249835 H -2.0327595501 1.3374023504 0.5686900336 H -3.4830467026 2.2896074939 0.3498830160 H -1.1912425249 2.1013591472 -1.6613567988 H -2.6571726593 3.0286225979 -1.8917152860 H -2.0925862563 4.4053947640 0.1138669700 H -3.7053909737 -1.9383041788 1.4524386552 H -2.8615591849 -0.4266349199 1.7277973145 H -5.8524875407 -0.6839225424 1.1511434002 H -5.0279644821 0.8556525117 1.3560723516 H -5.9840773244 0.5544208862 -0.0928938761 H 0.5558854192 2.8764784324 0.0543735033 H -0.6215950862 2.8406420586 1.3634885585 H 0.2439120788 4.3249491613 1.0072048624 H -1.5032278505 5.1664977156 -2.1793959976 H -0.2965783442 5.7066317894 -1.0167750260 H 0.0474312838 4.3371341854 -2.0692492820 H -2.0940962491 -2.4888437463 -0.4281892659 H -0.5287101987 -0.6115590580 1.4096787819 H -0.1639984752 -3.8132520667 -0.6175817823 H 1.3258747675 -3.3119081654 -1.4116162833 H -0.2087082479 -2.5645333189 -1.8444869341 H 1.6734736891 -0.6458008683 1.2580228203 H 5.5393536662 -0.9793694135 -0.6382775553 H 5.6220176626 -2.2704065201 0.5631298062 H 5.9050311325 0.7259584734 1.1693159286 H 5.9883531327 -0.5719629275 2.3716308013 H 7.2106934740 -0.4542109816 1.1095313885 --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 Hydroprene CONF286 octanol 0 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 Hydroprene CONF286 octanol 0 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 Hydroprene CONF286 octanol 0 1