%chk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF86/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization fenbuconazole CONF86 water 0 1 Cl 5.1822037337 -0.5717876181 3.7695568536 N -3.3503157697 0.8489529591 0.4127111763 N -2.9140126475 1.4743640931 1.5116580724 N -4.5812964346 0.0614574075 2.0213820068 N -2.4754451803 -2.3477842736 -0.9689680715 C -1.5343648563 0.0855023738 -1.1443267642 C -0.4319035162 0.2189781615 -0.0703013814 C -2.7271819217 1.0399288859 -0.8710782900 C -1.0016202495 0.3960133094 -2.5385236175 C 0.7874318142 -0.6414295764 -0.3586196910 C 1.8584155051 -0.5936059571 0.7003824730 C -2.0513009198 -1.2825459837 -1.0754563209 C -1.0773581265 -0.5088957492 -3.5904924978 C -0.4116843850 1.6396311342 -2.7621914883 C 1.7804389469 0.2082952692 1.8340870890 C 2.9935949263 -1.3897266546 0.5412753703 C -0.5691479886 -0.1808711796 -4.8415229242 C 0.0941850434 1.9664902791 -4.0103141037 C -4.3368854075 0.0091291623 0.7358000535 C 0.0185274007 1.0556277102 -5.0559924474 C 2.7968427172 0.2209394214 2.7821923375 C 4.0164279738 -1.3913417916 1.4735070234 C -3.6825530058 0.9723349795 2.4413183544 C 3.9079097232 -0.5798944104 2.5937800047 H -0.8523289789 -0.0497333478 0.8996885691 H -0.1499547046 1.2718929401 -0.0076922630 H -2.3797353446 2.0691254986 -0.9252889305 H -3.4836280612 0.9070265131 -1.6425615223 H 1.2327325421 -0.3444147184 -1.3115027673 H 0.4839872442 -1.6849628769 -0.4886244150 H -1.5286287443 -1.4832529613 -3.4529593921 H -0.3315767231 2.3655238406 -1.9624041048 H 0.9226906574 0.8448876547 2.0062998295 H 3.0824675116 -2.0259814177 -0.3312189596 H -0.6340333710 -0.9003754369 -5.6468684015 H 0.5502325535 2.9354524467 -4.1638818181 H -4.8558229130 -0.5960660733 0.0091529415 H 0.4161146860 1.3093502975 -6.0296506503 H 2.7117366409 0.8527983225 3.6558481083 H 4.8854890493 -2.0183981896 1.3274176038 H -3.5939531823 1.2803444148 3.4712729051 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF86/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction fenbuconazole CONF86 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF86/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 fenbuconazole CONF86 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/water/CONF86/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point fenbuconazole CONF86 water 0 1