%chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF87/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization difenoconazole_RR CONF87 water 0 1 Cl 0.1726888806 1.0676365474 1.8507081960 Cl -7.1991536985 -2.5968856470 1.0330959296 O 2.8738929994 0.1124593621 1.0620899306 O 3.4827261322 0.1941821380 -1.0963191318 O -2.6823550168 -0.4803510346 -2.0365535299 N 4.0939740112 2.5649205758 0.3133221840 N 4.4526555199 2.7081221131 1.5917918725 N 6.2430920957 2.8836616885 0.2496091127 C 2.5628669647 0.7007015752 -0.1623487015 C 3.5655900924 -1.1065151871 0.8135656615 C 2.7520328112 2.2208828630 -0.0741459873 C 4.3106084518 -0.7767348067 -0.4717249725 C 1.1393644627 0.3866473759 -0.6163910788 C 2.6348237418 -2.2981654584 0.7011421636 C 0.0287414742 0.5124986651 0.2149935375 C 0.8996285269 -0.0322780776 -1.9228323788 C -1.2569547778 0.2210532900 -0.2166018222 C -0.3685493361 -0.3410864276 -2.3778447994 C -1.4487535266 -0.2172893093 -1.5179791989 C 5.1703073975 2.6608201813 -0.4689385185 C 5.7417416480 2.9009231605 1.4994232527 C -3.6969461594 -0.9660951067 -1.2521526236 C -4.9657391827 -0.4547410053 -1.4798836546 C -3.4989533250 -1.9783770587 -0.3224721835 C -6.0494421433 -0.9606613674 -0.7801221745 C -4.5807131965 -2.4752791961 0.3872487548 C -5.8481538583 -1.9652348099 0.1527692275 H 4.2550203807 -1.2570420326 1.6454160082 H 2.0628893941 2.6698964457 0.6368801482 H 2.5488434269 2.6593698477 -1.0505175384 H 5.3011519373 -0.3566581244 -0.2736506345 H 4.4244586095 -1.6362187224 -1.1337304844 H 3.2228581581 -3.2140022727 0.6330597912 H 1.9947432438 -2.2498974992 -0.1807805962 H 1.9969586942 -2.3775850010 1.5814960272 H 1.7285436571 -0.1372046752 -2.6073299037 H -2.0906648594 0.3458482802 0.4613602838 H -0.5190868402 -0.6735834059 -3.3962079657 H 5.1246378679 2.5866551961 -1.5434254233 H 6.3501531433 3.0693369270 2.3740773023 H -5.1118566958 0.3309465719 -2.2093729354 H -2.5153426907 -2.3940149446 -0.1461671982 H -7.0391413056 -0.5655538126 -0.9631707140 H -4.4285502519 -3.2640914796 1.1108308553 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF87/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction difenoconazole_RR CONF87 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF87/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 difenoconazole_RR CONF87 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF87/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point difenoconazole_RR CONF87 water 0 1