%chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF38/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization imibenconazole_cis CONF38 water 0 1 Cl -1.8540430864 0.3373596465 3.1534961582 Cl 6.3879055370 0.2287644283 -3.3983864262 Cl -5.3482795876 2.8875119741 -0.0155598598 S 1.6855098180 -1.6384455759 1.2795678482 N -2.0303266007 -2.0366543000 0.1139535583 N -0.1529619648 0.1637118727 0.6685751339 N -1.8589036429 -1.9966867399 -1.2096406968 N -4.0179575623 -1.6825621405 -0.6800570452 C -0.9155119575 -2.1973762313 1.0017615887 C 2.6945496953 -0.1260898201 1.3257148886 C 0.0734602022 -1.0519978966 0.9235621061 C 3.6115865409 -0.0300854566 0.1457198593 C 4.9850198092 -0.1608844287 0.3112180896 C 3.1086918605 0.1844652633 -1.1356825490 C -1.4113054413 0.7305886720 0.5104393763 C 5.8484543116 -0.0794178160 -0.7727485184 C 3.9548983585 0.2675775446 -2.2280326922 C -3.3158674320 -1.8379568983 0.4126583593 C -2.2796290030 0.9331172770 1.5856832454 C -1.7924840158 1.2412320048 -0.7299152839 C 5.3227609217 0.1324865550 -2.0351765295 C -3.4867504590 1.5957292223 1.4372591874 C -2.9989102216 1.8929699617 -0.9027757904 C -3.8388148668 2.0664243677 0.1854591558 C -3.0739789724 -1.7757449797 -1.6369369110 H -0.4149200879 -3.1400581932 0.7756005389 H -1.2897680491 -2.2801071444 2.0230333045 H 3.2559005648 -0.1527792043 2.2583114917 H 2.0041450018 0.7163473342 1.3728073089 H 5.3968650845 -0.3292979163 1.2983591001 H 2.0417779760 0.2893512329 -1.2892474794 H 6.9148206866 -0.1829741715 -0.6267111793 H 3.5517703772 0.4352535936 -3.2172593492 H -3.6906790297 -1.8403511326 1.4243053496 H -1.1269893650 1.1191514300 -1.5733409788 H -4.1403254834 1.7315076159 2.2876871842 H -3.2741448179 2.2653713619 -1.8794925543 H -3.2941538482 -1.6891750849 -2.6890565616 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF38/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 CONF38 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF38/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 CONF38 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_cis/water/CONF38/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 CONF38 water 0 1