%chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF39/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization imibenconazole_cis CONF39 water 0 1 Cl -2.2771090581 -0.9112646496 -2.5332258091 Cl 4.8312467780 2.8985983872 1.1673477397 Cl -3.6529225926 3.6159882450 -0.0013196886 S 1.5241161376 -3.0103532136 0.0034537886 N -1.9688332811 -1.8883759624 1.3551025820 N 0.0047256870 -0.9689878779 -0.6365312940 N -2.7006379457 -2.5267877453 0.4395970819 N -3.9418115017 -1.0018466288 1.5218188012 C -0.5636030639 -2.1509279749 1.4903379091 C 2.5585862433 -2.1303063092 -1.2081015750 C 0.2041535498 -1.8811376316 0.2121129179 C 3.1400215497 -0.8725330627 -0.6391384658 C 2.7299796862 0.3758538064 -1.0933459646 C 4.0937147374 -0.9353894859 0.3738150651 C -0.8850701159 0.0762300309 -0.4439355084 C 3.2460054874 1.5411274239 -0.5441238591 C 4.6222391112 0.2169753809 0.9310993542 C -2.7166353924 -0.9768981741 1.9811676442 C -1.9801395196 0.2472050174 -1.2914671678 C -0.6446464465 1.0569454494 0.5182469189 C 4.1854801144 1.4496695801 0.4683589694 C -2.8397192320 1.3235394996 -1.1549906421 C -1.4850822936 2.1466034127 0.6615884909 C -2.5840860656 2.2651740869 -0.1728199174 C -3.8683103146 -1.9571029187 0.5737849719 H -0.4177896625 -3.1861479612 1.8026669180 H -0.1652525936 -1.5270562044 2.2915277780 H 1.9747434657 -1.9433743714 -2.1071595023 H 3.3381033148 -2.8499227401 -1.4630352970 H 1.9962963066 0.4483450996 -1.8841060262 H 4.4307044560 -1.8971153570 0.7410518049 H 2.9125782786 2.5045792902 -0.9043692909 H 5.3632795878 0.1520521205 1.7158763733 H -2.3346751016 -0.3428586249 2.7653281476 H 0.2237761163 0.9662990607 1.1582350470 H -3.6938420517 1.4225544335 -1.8102145663 H -1.2788766065 2.8908362051 1.4179947355 H -4.7111908986 -2.2484599269 -0.0326085619 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF39/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction imibenconazole_cis CONF39 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF39/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 imibenconazole_cis CONF39 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF39/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point imibenconazole_cis CONF39 water 0 1