%chk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/octanol/CONF37/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization flusilazole CONF37 octanol 0 1 Si 0.2142233055 0.2783516214 1.4809119538 F 5.2815838707 -0.4334585033 -1.6491160784 F -4.2277020752 -3.1761923118 -0.5701131276 N -0.8741986698 2.3180525814 -0.0955099216 N -2.1806827870 2.2692491334 -0.3511222256 N -1.0338467599 2.6005226931 -2.2433065286 C -0.3609967838 2.0841990203 1.2391226209 C 1.7854609286 0.0447998256 0.4770448995 C -1.1352668382 -0.8492858839 0.8371439246 C 0.5218673293 0.0218990087 3.3097771404 C 2.0373197870 -1.1229679526 -0.2461432634 C -1.9742668133 -1.5408426164 1.7126951102 C 2.7690598378 1.0384411524 0.4656537433 C -1.3805398821 -0.9752808725 -0.5335518602 C 3.2119428752 -1.2965574064 -0.9648455873 C -3.0198006998 -2.3285611987 1.2510725735 C 3.9502642612 0.8900491017 -0.2453334239 C -2.4165523873 -1.7567178368 -1.0197993710 C -0.1996503332 2.5074495005 -1.2312527102 C 4.1461560262 -0.2803142352 -0.9525832689 C -3.2198871869 -2.4191855684 -0.1116170330 C -2.2303163024 2.4466425109 -1.6490524649 H -1.1620658677 2.3161605697 1.9410891463 H 0.4382023808 2.7997033604 1.4428575481 H -0.3632346520 0.2388547667 3.9109360800 H 0.8329970150 -1.0012910424 3.5275199860 H 1.3183913383 0.6820029581 3.6601769985 H 1.3108397438 -1.9263839899 -0.2586641989 H -1.8245230093 -1.4748530951 2.7836755262 H 2.6279957341 1.9600496721 1.0188731574 H -0.7518647894 -0.4658028633 -1.2548257050 H 3.3936625407 -2.2045025029 -1.5251644836 H -3.6644177794 -2.8603589017 1.9387423110 H 4.7015269074 1.6690359840 -0.2496900753 H -2.5956310737 -1.8466620693 -2.0833570760 H 0.8759621126 2.5802523003 -1.2748693570 H -3.1672315287 2.4675458772 -2.1838302495 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/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 flusilazole CONF37 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/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 flusilazole CONF37 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/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 flusilazole CONF37 octanol 0 1