%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/picoxystrobin/water/CONF27/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization picoxystrobin CONF27 water 0 1 F -3.3502445487 2.5131199860 -1.2937611778 F -1.1968607251 2.5041634550 -1.3117009895 F -2.2875246789 1.6432199554 -2.9513446474 O 0.1605896643 -2.0574457804 -0.6785599544 O 2.9560309390 -2.0530486495 1.1739967076 O -0.5734809675 0.8610745860 1.9759962236 O 1.3998640656 -2.6821271992 2.6473989314 N -1.1446376218 -0.2407706831 -1.1581584756 C 1.6955134454 -0.1206868491 -0.9219403039 C 1.7128592451 0.2641557550 0.4244736570 C 1.2171030037 -1.4618135919 -1.4205330882 C 2.1711337452 0.7654221098 -1.8849445143 C 2.1919188871 1.5326414769 0.7554357597 C 1.1938666965 -0.5935626541 1.5148001659 C 2.6569034145 2.0164380608 -1.5421430223 C 2.6623181247 2.4063783219 -0.2112567758 C -0.9807300434 -1.3793615336 -0.5328809148 C 1.8254642289 -1.8702681857 1.8486610865 C 0.1080769900 -0.2448062887 2.2309375141 C -1.9481579917 -1.9327838035 0.3175855734 C -2.2561777818 0.4523699857 -0.9235691341 C -3.2738105451 0.0214534509 -0.1077625485 C -3.1050552673 -1.2196205268 0.5135551718 C -2.2821603105 1.7828196608 -1.6205073940 C 3.6496295839 -3.2842599205 1.3647005098 C -1.6754213417 1.1406837027 2.8367725968 H 0.9308110388 -1.3728340583 -2.4710515236 H 2.0242932559 -2.1942248267 -1.3733255222 H 2.1456954537 0.4713524126 -2.9277348322 H 2.2030502469 1.8338344185 1.7954870312 H 3.0179419895 2.6850482369 -2.3125200199 H 3.0277061993 3.3838755307 0.0746073699 H -0.2530674384 -0.8727942643 3.0415845141 H -1.7742734842 -2.8823082000 0.8053438599 H -4.1654850512 0.6056467977 0.0638904531 H -3.8769436287 -1.6063902225 1.1646408550 H 3.0347538040 -4.1380069587 1.0799539640 H 4.5193926244 -3.2398601253 0.7154295234 H 3.9812139490 -3.4036361214 2.3962038679 H -1.3280584295 1.4244438771 3.8311974718 H -2.3440378965 0.2831555457 2.9181108187 H -2.2163395003 1.9737117824 2.3960219363 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/picoxystrobin/water/CONF27/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction picoxystrobin CONF27 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/picoxystrobin/water/CONF27/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 picoxystrobin CONF27 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/picoxystrobin/water/CONF27/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point picoxystrobin CONF27 water 0 1