%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penthiopyrad_2/water/CONF365/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization penthiopyrad_2 CONF365 water 0 1 S 3.5511009028 0.3153057267 2.5838755897 F -4.0955195479 1.7016686650 -2.4898569036 F -3.2921766433 2.4662311280 -0.6518930076 F -1.9825284383 2.0410034932 -2.3100133662 O -0.6528542802 1.5803252070 0.2268891790 N 0.0090183687 -0.3949268034 1.1070843047 N -3.3427592544 -1.8352628679 -0.9976197022 N -3.7405236215 -0.7098982524 -1.5728046435 C 2.7613148042 -1.7197563869 0.8199028063 C 3.8596294170 -1.4045191843 -0.2032735162 C 3.5573780157 -0.2666716653 -1.1777889359 C 2.3824198079 -0.5136656464 1.6245197281 C 3.1791029477 -2.8830895102 1.7191110272 C 4.7668747913 -0.0166124789 -2.0715262298 C 2.3211005086 -0.5452988804 -2.0238806882 C 1.1638512246 0.0950096894 1.7401484378 C 1.1744028670 1.2385651360 2.5947061604 C 2.4045001556 1.4754093812 3.1127215559 C -0.8133656006 0.3768205540 0.3571289846 C -1.9267589729 -0.3277928986 -0.2923084844 C -2.8966218080 0.2102879415 -1.1627892197 C -2.2704693495 -1.6641002981 -0.2204962264 C -3.0612790407 1.6084585545 -1.6504622712 C -4.0942573157 -3.0585731725 -1.1816709620 H 1.8684364067 -2.0368963681 0.2737458778 H 4.0590748754 -2.3183689297 -0.7740134468 H 4.7882139150 -1.1796266243 0.3342029286 H 3.3750571280 0.6446374428 -0.5972053190 H 3.3797802053 -3.7735972049 1.1216853795 H 4.0862055270 -2.6517297250 2.2810536207 H 2.3964860717 -3.1314186379 2.4365005117 H 4.5923599748 0.8200778960 -2.7504177554 H 5.6580508510 0.2162677381 -1.4855214220 H 4.9947637033 -0.8934634177 -2.6829351117 H 2.1531756453 0.2543052051 -2.7479525022 H 2.4284219989 -1.4784748118 -2.5831021262 H 1.4135733880 -0.6249917685 -1.4240548343 H 0.3054277060 1.8389283541 2.8178480588 H -0.1308790718 -1.3928345551 1.1198198652 H 2.6964384003 2.2655268077 3.7870498985 H -1.8373247979 -2.4904360881 0.3198696092 H -4.5134042892 -3.0713419503 -2.1831783592 H -4.8978928792 -3.1270137038 -0.4511937391 H -3.4277771227 -3.9079232863 -1.0643690154 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penthiopyrad_2/water/CONF365/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction penthiopyrad_2 CONF365 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penthiopyrad_2/water/CONF365/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum penthiopyrad_2 CONF365 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penthiopyrad_2/water/CONF365/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point penthiopyrad_2 CONF365 water 0 1