%chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF81/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization difenoconazole_RS CONF81 water 0 1 Cl 1.5580120468 1.0273648507 2.8579770742 Cl -7.1866628338 1.7521506296 -2.9382935726 O 2.5784641414 -1.0369376747 -1.0320340557 O 3.2360529503 0.4601479967 0.4847244013 O -3.0938415293 0.7283034734 1.1241438474 N 4.1083372468 -2.2032722195 1.0267920007 N 4.4041053905 -3.2048708368 0.1937833337 N 6.2799643194 -2.2774169648 1.0033508081 C 2.3750360601 -0.6195255345 0.2887308225 C 3.2230470543 0.0068645299 -1.7694026908 C 2.7569926273 -1.7595150629 1.2365210352 C 3.2727990637 1.1452032193 -0.7537531360 C 0.9144902600 -0.2282639292 0.5085397939 C 4.5869531699 -0.4497590113 -2.2389169081 C 0.4730234884 0.4976467660 1.6143086626 C -0.0562657399 -0.6313372524 -0.4041956026 C -0.8593162345 0.8332798307 1.7852494711 C -1.3980533677 -0.3263164729 -0.2506917595 C -1.7946525561 0.4177199120 0.8501330876 C 5.2332859324 -1.6544130214 1.4872979154 C 5.7106451595 -3.2109592372 0.2166755338 C -3.9994226801 0.9450322282 0.1178935143 C -3.6925564554 1.6885535254 -1.0139601810 C -5.2810890557 0.4509718155 0.3123520089 C -4.6766591571 1.9308462375 -1.9593189634 C -6.2682339490 0.7042631491 -0.6261397966 C -5.9573498103 1.4390401880 -1.7593176766 H 2.5989282285 0.2709582875 -2.6260553716 H 2.0897616546 -2.6050091842 1.0841869443 H 2.6496362632 -1.4431766675 2.2724460461 H 4.1881936659 1.7327976986 -0.8033006676 H 2.4179578340 1.8215209607 -0.8566125761 H 5.2615510948 -0.6322173261 -1.4005304384 H 4.5178679323 -1.3632926859 -2.8292211784 H 5.0345787008 0.3191264223 -2.8692821726 H 0.2398641771 -1.2120046387 -1.2658506705 H -1.1759869653 1.4086570008 2.6449462547 H -2.1126867886 -0.6759700743 -0.9837563460 H 5.2464890643 -0.8313837823 2.1834318762 H 6.2811340935 -3.9269995575 -0.3540427786 H -2.6995776221 2.0903716903 -1.1696036729 H -5.5128702948 -0.1231464036 1.2000297731 H -4.4398833849 2.5105778243 -2.8407295001 H -7.2683595739 0.3238232746 -0.4699665403 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF81/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_RS CONF81 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF81/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_RS CONF81 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF81/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point difenoconazole_RS CONF81 water 0 1