%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/picoxystrobin/octanol/CONF27/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization picoxystrobin CONF27 octanol 0 1 F -3.4191548069 2.4668664008 -1.3809315339 F -1.2672911035 2.5093586728 -1.3805518053 F -2.3191500779 1.5716840118 -3.0030438362 O 0.1629303892 -2.0321693465 -0.6622451780 O 2.9474712549 -2.0701033869 1.1618510118 O -0.5512732495 0.8700067262 2.0050016557 O 1.3987938192 -2.6828994647 2.6472985404 N -1.1551578431 -0.2311463308 -1.1528938978 C 1.7014691118 -0.1022084252 -0.9132209308 C 1.7281471772 0.2721068423 0.4360781109 C 1.2074819749 -1.4346938068 -1.4182808306 C 2.1820225388 0.7855335660 -1.8721325254 C 2.2226357326 1.5331978383 0.7728720493 C 1.2060668772 -0.5895320656 1.5224784539 C 2.6851392742 2.0276021737 -1.5229120981 C 2.7002829761 2.4076533100 -0.1896082218 C -0.9839984973 -1.3673032232 -0.5248652878 C 1.8265413563 -1.8760731547 1.8487121648 C 0.1254486021 -0.2408865172 2.2453436719 C -1.9539187934 -1.9294636636 0.3172677727 C -2.2818560349 0.4431939510 -0.9446092796 C -3.3018138899 0.0046241013 -0.1344402938 C -3.1212540660 -1.2286952511 0.4979771845 C -2.3298485063 1.7542498634 -1.6776205382 C 3.6385712092 -3.2996898364 1.3596129456 C -1.6407983743 1.1540817726 2.8750558697 H 0.8997895631 -1.3315471210 -2.4621993870 H 2.0115569542 -2.1718158679 -1.3949466124 H 2.1479743678 0.5008015565 -2.9174829008 H 2.2434720032 1.8263625317 1.8153366729 H 3.0500504429 2.6982057797 -2.2903027176 H 3.0802866833 3.3784153011 0.1010667840 H -0.2315764279 -0.8745009090 3.0540756593 H -1.7747794242 -2.8760580045 0.8094553358 H -4.2068169413 0.5743426617 0.0171073020 H -3.8959513374 -1.6230340206 1.1419870822 H 3.0233445725 -4.1572598615 1.0857714379 H 4.5067259948 -3.2623713049 0.7064321889 H 3.9751705960 -3.4116554744 2.3908579259 H -1.2850217790 1.4327190063 3.8688421166 H -2.3180179640 0.3027985750 2.9614566727 H -2.1799950287 1.9937629564 2.4434013341 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/picoxystrobin/octanol/CONF27/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 picoxystrobin CONF27 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/picoxystrobin/octanol/CONF27/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 picoxystrobin CONF27 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/picoxystrobin/octanol/CONF27/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point picoxystrobin CONF27 octanol 0 1