%chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF37/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization metconazole_cis CONF37 octanol 0 1 Cl 5.0357668091 2.9271047887 1.3025203515 O -2.3559636377 -0.7699732500 -1.7766566075 N -1.1337160469 -2.7977363252 -0.1009721371 N 0.0182974998 -2.7983922883 0.5742859731 N 0.1468124146 -4.1794452710 -1.1814170578 C -2.2668288068 -0.5925982847 -0.3784319692 C -3.5167812067 0.2302518362 0.0430454759 C -1.0640534736 0.3151850956 0.0188398015 C -3.0870532924 1.6485050685 -0.3460359816 C -1.6337369187 1.7504254113 0.1110238943 C -2.2477922833 -1.9673951268 0.3029040878 C 0.1346079665 0.2343000237 -0.9366869804 C -3.7457997226 0.1619121524 1.5575370970 C -4.8010036047 -0.1958773195 -0.6602541965 C 1.3523541347 0.9190120141 -0.3810230227 C -1.0423726769 -3.6234611255 -1.1460872021 C 2.0714007239 0.3384478085 0.6627933253 C 1.7953604586 2.1375460560 -0.8845562619 C 3.2002095789 0.9471650264 1.1863763950 C 2.9229818163 2.7651793761 -0.3722013092 C 0.7544439590 -3.6407073691 -0.1078766957 C 3.6182000068 2.1608590046 0.6607470304 H -0.7174112822 -0.0022226343 1.0058955708 H -3.7292397251 2.4093162011 0.1030606025 H -3.1563561476 1.7730282151 -1.4295768773 H -1.0676190075 2.4561922048 -0.4993531777 H -1.5738823284 2.1204700342 1.1356089523 H -3.1631759672 -2.5114774748 0.0648340474 H -2.1910227804 -1.8763486242 1.3849160283 H -0.1234046488 0.6917801127 -1.8952785414 H 0.4049351223 -0.8053883780 -1.1424890056 H -4.4831910679 0.9121187603 1.8494929635 H -4.1429351027 -0.8053391333 1.8710285191 H -2.8464915803 0.3520554208 2.1465246436 H -5.0559489312 -1.2403340613 -0.4644282371 H -5.6377467352 0.4052582495 -0.2970428204 H -4.7511023518 -0.0607565142 -1.7398569510 H -1.4978178212 -1.0139571801 -2.1377612927 H -1.8568729870 -3.7976387193 -1.8318857691 H 1.7496419956 -0.6126188662 1.0714903282 H 1.2616144093 2.6095115416 -1.7006672475 H 3.7490220890 0.4765392756 1.9910991386 H 3.2519788086 3.7107912425 -0.7817411718 H 1.7661131727 -3.8766820124 0.1841044935 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF37/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction metconazole_cis CONF37 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF37/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum metconazole_cis CONF37 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_cis/octanol/CONF37/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point metconazole_cis CONF37 octanol 0 1