%chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF37/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization difenoconazole_RS CONF37 water 0 1 Cl 1.0683495173 0.2274452536 -2.3317392495 Cl -6.9770435015 1.8910590935 -1.3521749905 O 3.5759541019 0.9948224252 -0.8764308909 O 3.9578073540 0.1386490466 1.1338605217 O -2.3007474502 -0.2717570715 1.4295447066 N 3.0484550845 -2.4882013185 0.0536312260 N 1.9006105504 -3.0594288781 -0.3233087186 N 2.5570034663 -3.8579409353 1.6681018856 C 3.1940441271 -0.0417592684 -0.0276641310 C 3.7874136751 2.1439225903 -0.0588744763 C 3.6040039511 -1.3727948891 -0.6682816512 C 4.1007092630 1.5392061769 1.3214390744 C 1.7045098891 -0.0158573205 0.3111140057 C 4.9035001170 2.9836324286 -0.6300461013 C 0.6979256566 0.0740340980 -0.6457532721 C 1.2977575620 -0.1784649373 1.6329706625 C -0.6482505286 0.0134184130 -0.3172551746 C -0.0345349659 -0.2281344409 1.9946197983 C -1.0095966097 -0.1376040470 1.0135736214 C 3.4155841636 -2.9627665245 1.2460126412 C 1.6526111456 -3.8708419907 0.6699408383 C -3.3467767845 0.2553519231 0.7168635603 C -4.4613225585 -0.5511228260 0.5436716649 C -3.3416977259 1.5647856715 0.2557708682 C -5.5858984941 -0.0467607391 -0.0895446092 C -4.4613696488 2.0658938027 -0.3891320244 C -5.5755636400 1.2579712277 -0.5559442846 H 2.8655697260 2.7329791668 -0.0126692150 H 4.6910484522 -1.4506365404 -0.6783423933 H 3.2538507673 -1.4317792491 -1.6954689742 H 5.1232168461 1.7378851383 1.6463931891 H 3.4168519317 1.9110964190 2.0886453830 H 5.8394215115 2.4243536462 -0.6680094618 H 4.6658709087 3.3385504818 -1.6327262298 H 5.0595702764 3.8592432791 0.0001415507 H 2.0413307762 -0.2697047764 2.4116275077 H -1.3933632404 0.0661912058 -1.0996485780 H -0.3157219338 -0.3487379382 3.0321755839 H 4.3134291812 -2.6496669647 1.7539799248 H 0.7822665381 -4.5080119043 0.6713177433 H -4.4581147673 -1.5683809453 0.9123981089 H -2.4814727747 2.2054550957 0.4001604691 H -6.4573599393 -0.6737207388 -0.2178131635 H -4.4613852601 3.0859334388 -0.7473608426 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF37/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction difenoconazole_RS CONF37 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF37/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 difenoconazole_RS CONF37 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF37/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point difenoconazole_RS CONF37 water 0 1