%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/flufenoxystrobin/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization flufenoxystrobin CONF2 water 0 1 Cl -0.3405819091 -3.0245427902 0.2102575742 F -4.6385543412 1.4361902817 1.1159544232 F -4.2116966658 1.0100156133 -0.9437275764 F -4.9745809472 -0.5384273840 0.3311289459 O 1.1401451401 -0.9834139702 1.5437715080 O -0.0561384837 0.9222896741 -1.7690985849 O 3.6563630706 -1.4694376344 -0.3388727600 O 0.3755253090 -1.0277048238 -2.7643481729 C 2.3999094625 1.0898917042 1.0262272003 C 2.3022800845 1.0239606070 -0.3693758354 C 2.1112265490 -0.0478089504 1.9769785412 C 2.8267214768 2.2783091973 1.6198302188 C 2.6283973563 2.1602859452 -1.1161182755 C 1.8790698082 -0.1830291906 -1.1177464746 C -0.1029525335 -0.5651454494 1.2892052223 C 3.1606467844 3.3893007090 0.8662680375 C 3.0558647010 3.3308430550 -0.5164929562 C -2.7413568847 0.1211522537 0.6681882919 C -0.9478923822 -1.4648741861 0.6296796556 C -0.6104635804 0.6838928031 1.6348974779 C -2.2506832070 -1.1324456679 0.3193579801 C -1.9154885945 1.0228190993 1.3225918604 C 0.6855880597 -0.1621577394 -1.9680884702 C 2.5610270609 -1.3412190394 -1.0683336404 C -4.1365847137 0.5042227418 0.2982105516 C -1.2326719467 1.0666631774 -2.5620221290 C 4.1784410017 -2.7908971943 -0.2104223558 H 3.0119011080 -0.6419665752 2.1364183998 H 1.8303903919 0.3615073897 2.9525111931 H 2.8876547383 2.3312932163 2.7006233425 H 2.5592932271 2.1144133389 -2.1959317321 H 3.4881354326 4.2967561035 1.3559347914 H 3.3052738813 4.1907137223 -1.1241742837 H -0.0011929412 1.4070164498 2.1577493522 H -2.8684581360 -1.8568613880 -0.1945397730 H -2.2714450467 2.0036634178 1.6059424285 H 2.2357557905 -2.2128682976 -1.6299413586 H -1.7104627501 1.9806078341 -2.2214524778 H -1.9155211919 0.2284890959 -2.4292442086 H -0.9857956127 1.1655776499 -3.6198555403 H 3.4839923971 -3.4307152663 0.3350491771 H 4.3861799689 -3.2281474768 -1.1880495562 H 5.1059238029 -2.7097532138 0.3493657271 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/flufenoxystrobin/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction flufenoxystrobin CONF2 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/flufenoxystrobin/water/CONF2/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 flufenoxystrobin CONF2 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/flufenoxystrobin/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point flufenoxystrobin CONF2 water 0 1