%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF277/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization propiconazole_RS CONF277 water 0 1 Cl 1.1313688449 -0.2999282353 -2.4661313032 Cl 5.6117000228 -0.6248764635 0.3940881308 O -1.0606488604 -0.4681103202 -0.4983511281 O -0.8307856698 0.4877080476 1.5223976757 N -1.9560601447 2.2128478986 -0.3953195744 N -2.7824857836 1.8641847893 -1.3854020926 N -3.9338807051 2.7685507913 0.3164407477 C -0.3313274208 0.4809726955 0.2088945215 C -1.6421185971 -1.3783530367 0.4264868294 C -1.8437084869 -0.4977653873 1.6485688030 C -2.9211424144 -1.9406578202 -0.1580021868 C -0.5589897935 1.8691695532 -0.4057448945 C 1.1629951798 0.1681808767 0.2317735352 C -3.6827243625 -2.8404991361 0.8119812898 C 1.8827595600 -0.1791809730 -0.9105912906 C 1.8754177753 0.2741811153 1.4227533253 C -2.9272710682 -4.0960317178 1.2237516051 C 3.2464774050 -0.4299586063 -0.8690703581 C 3.2374088685 0.0360411295 1.4922429899 C -2.6582221157 2.7330752233 0.6130412277 C 3.9120995290 -0.3195739722 0.3383755730 C -3.9475768241 2.2204048582 -0.9140045892 H -0.9283369078 -2.1820590831 0.6485898631 H -2.8329553210 -0.0253952753 1.6498081428 H -1.7127750406 -1.0316471734 2.5899711352 H -2.6864326313 -2.5032817777 -1.0658187178 H -3.5595024278 -1.1034262028 -0.4566228228 H -0.1981142161 1.9154459651 -1.4306739973 H -0.0112601111 2.6133297550 0.1721928027 H -4.6217307762 -3.1292157616 0.3351205745 H -3.9666589202 -2.2728119845 1.7031790828 H 1.3606898223 0.5514671122 2.3306135253 H -2.0336843794 -3.8716977250 1.8081356178 H -3.5557326584 -4.7428001315 1.8366732795 H -2.6142845757 -4.6729078427 0.3515419805 H 3.7773522678 -0.7034207160 -1.7698653531 H 3.7563168708 0.1289670604 2.4354747777 H -2.2025721648 3.0907030151 1.5221520170 H -4.8513540233 2.0877522622 -1.4875261662 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF277/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction propiconazole_RS CONF277 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF277/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 propiconazole_RS CONF277 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/water/CONF277/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point propiconazole_RS CONF277 water 0 1