%chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF74/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bitertanol_RS CONF74 water 0 1 O 3.8989170132 0.3628637168 1.4415929814 O 1.3043486048 0.3981412345 0.6076956401 N 2.2513123097 -1.6447181754 -0.0099012031 N 2.5656825770 -2.1632262172 1.1837377582 N 2.2150775213 -3.7953633425 -0.3113703741 C 3.8591257970 1.8120619210 -0.4759527943 C 3.6249835912 0.3852783494 0.0638413189 C 2.2367908661 -0.2071811171 -0.2318876776 C 5.3343333570 2.1523828186 -0.2339450236 C 3.6058280312 1.8367673765 -1.9843709906 C 2.9933879061 2.8768321013 0.1997074007 C -0.0288908656 0.3235583630 0.3538125923 C 2.0507426353 -2.6298443639 -0.8866412651 C -0.6103466760 -0.3878089797 -0.6880755876 C -0.8393385728 1.0372119758 1.2333223839 C 2.5261648940 -3.4494754198 0.9516944209 C -2.8191176319 0.3102098099 0.0439435582 C -1.9921955619 -0.3905192040 -0.8282673932 C -2.2112700313 1.0309299535 1.0749050474 C -4.2869711002 0.2902373322 -0.1084496261 C -5.0420971340 1.4474842216 0.0906271826 C -4.9540544078 -0.8881860576 -0.4480075956 C -6.4223661175 1.4267074732 -0.0449385138 C -6.3345741247 -0.9093233852 -0.5817887158 C -7.0749201298 0.2479323749 -0.3804974378 H 4.3243319822 -0.2629153099 -0.4875603448 H 1.9959392988 -0.0761602904 -1.2908058101 H 5.5738079335 3.1185997394 -0.6827165828 H 5.5744103576 2.2165574397 0.8270761676 H 5.9968537173 1.4088340557 -0.6843643271 H 3.9221895388 2.7949165891 -2.3998949354 H 2.5505162456 1.7203148878 -2.2393139385 H 4.1651220882 1.0557110315 -2.5047974888 H 1.9378732741 2.7880535622 -0.0551296910 H 3.3171820091 3.8668276461 -0.1285455141 H 3.0815729535 2.8534003257 1.2855694515 H 3.7689994212 -0.5399515965 1.7661282220 H 1.8028094131 -2.4572862242 -1.9223331656 H -0.0290892384 -0.9399488999 -1.4118491088 H -0.3888396798 1.5910311230 2.0468904220 H 2.7341454556 -4.1692263808 1.7272274781 H -2.4209463535 -0.9441215294 -1.6538665162 H -2.8178602247 1.5811247754 1.7829055558 H -4.5473604734 2.3791300331 0.3358181540 H -4.3931032506 -1.8039000211 -0.5880940215 H -6.9883690731 2.3364181113 0.1069850468 H -6.8331716359 -1.8353678393 -0.8364524102 H -8.1518377380 0.2312343176 -0.4835396972 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF74/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction bitertanol_RS CONF74 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF74/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 bitertanol_RS CONF74 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF74/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point bitertanol_RS CONF74 water 0 1