%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Acynonapyr CONF776 octanol 0 1 F 7.4230607936 0.0678963797 2.2308384356 F 7.1644216098 -1.9210368594 1.4511243919 F 7.9717804229 -0.3798789169 0.1981847119 F -7.3634370039 -2.5885423489 0.8731890630 F -8.5335864746 -0.9623534768 0.0894037794 F -7.3906175204 -2.2091476664 -1.2407254718 O 1.8981072048 0.5172332328 -0.7541013968 O -3.1425281548 1.9017667747 0.6100341698 O 3.2593430564 -1.3012702295 -1.8755821390 N -1.8470014564 1.4720114402 0.2552394938 N -5.2899316870 1.3998921930 0.7496520128 C -1.0008630655 1.5272538743 1.4479441114 C -1.3398012290 2.3605992175 -0.7911661091 C 0.3122606198 0.8438788612 1.0568558259 C -0.0457895424 1.7151120155 -1.2867479924 C 0.9722256156 1.4432973563 -0.1847823341 C -0.8682479585 2.9425060889 2.0183212295 C -1.2214027043 3.8168009780 -0.3330254038 C -0.4551190025 3.9846559879 0.9793072474 C 3.1094757809 0.3217989498 -0.2176490699 C -4.0901796815 0.9697295359 0.4159047125 C 3.8711102804 -0.6885469654 -0.8508114452 C 3.6503330640 1.0103171870 0.8526277679 C -3.8432541792 -0.3119587873 -0.0815255020 C 5.1431922987 -0.9716858186 -0.3980187673 C 4.9341086451 0.7174813392 1.3080087466 C 5.6736690261 -0.2685918884 0.6894013684 C -4.9242763466 -1.1497711425 -0.2346178613 C -6.3221763532 0.5844715567 0.5988075151 C -6.1992897115 -0.7026877758 0.1037605461 C 3.9522502276 -2.3075999728 -2.5997800638 C 7.0499023878 -0.6177834567 1.1459062022 C -7.3716312889 -1.6076305976 -0.0427695098 C 3.0199597977 -2.8466203516 -3.6630559536 C 1.7755659376 -3.5203241527 -3.1034036101 H -1.4666058600 0.8912805777 2.2053294401 H -2.0474687957 2.3172008600 -1.6231948477 H 0.0914956008 -0.2064047996 0.8468676716 H 0.9889459731 0.8619544316 1.9132373654 H 0.3968720116 2.3415990355 -2.0636758521 H -0.3078820957 0.7607789840 -1.7522345843 H 1.5036084511 2.3651585944 0.0618688153 H -0.1562697042 2.9270063402 2.8466778993 H -1.8286511593 3.2286780078 2.4547501031 H -2.2289917134 4.2247363953 -0.2187618159 H -0.7511912644 4.4012672439 -1.1271203142 H 0.6204110665 3.9380563056 0.8008381364 H -0.6383017821 4.9847410844 1.3780286438 H 3.0909608709 1.7866945465 1.3560058845 H -2.8484658629 -0.6377005236 -0.3398957426 H 5.7322320334 -1.7408348690 -0.8806299671 H 5.3226650651 1.2746487965 2.1487543103 H -4.7642696286 -2.1496647906 -0.6184548822 H -7.2847176024 0.9889807717 0.8875445779 H 4.2651380493 -3.1144096963 -1.9266048961 H 4.8535608897 -1.8861405101 -3.0589435484 H 2.7416696178 -2.0398540966 -4.3464441886 H 3.5937840999 -3.5642438498 -4.2545267717 H 2.0371157047 -4.3508527289 -2.4447434632 H 1.1547117231 -2.8275767966 -2.5345251620 H 1.1586643544 -3.9229080889 -3.9075999469 --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 Acynonapyr CONF776 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 Acynonapyr CONF776 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 Acynonapyr CONF776 octanol 0 1