%chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/octanol/CONF10/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization metconazole_trans CONF10 octanol 0 1 Cl 5.0362307912 2.7280019268 1.3743585970 O -2.7067385162 -1.5296615765 1.0500793782 N -0.9266618100 -2.6078081926 -1.0368667107 N -0.7865271121 -3.3134941917 0.0886340510 N 0.9201500988 -3.7215348588 -1.2909430132 C -2.2773964894 -0.7697379083 -0.0626416789 C -3.3912974689 0.3014034721 -0.3371084109 C -1.0346834501 0.0435016617 0.3716704628 C -2.9172199512 1.5404560819 0.4733651575 C -1.6743819869 1.1143347247 1.2560860506 C -2.0529518521 -1.7167806906 -1.2482570538 C -0.2046133072 0.6674988391 -0.7637926739 C -4.7693534743 -0.1696870457 0.1325248938 C -3.5209638609 0.6666901358 -1.8193004843 C 1.1077971138 1.1967210492 -0.2574984959 C 0.0979800435 -2.8632856081 -1.8506544887 C 1.3082780931 2.5551325189 -0.0329426695 C 2.1549638965 0.3232809188 0.0311784813 C 2.5100323178 3.0359028257 0.4689344641 C 3.3627953930 0.7820577371 0.5310103270 C 0.3348488192 -3.9633456924 -0.1052900839 C 3.5290374646 2.1414441002 0.7486851341 H -0.3654297727 -0.6035675160 0.9487561457 H -3.7035220969 1.9205158126 1.1283000709 H -2.6688521366 2.3594699857 -0.2073282255 H -1.0036114078 1.9489054310 1.4684118022 H -1.9525544743 0.6841574009 2.2188993464 H -1.8473764721 -1.1840788980 -2.1736103867 H -2.9504230740 -2.3178188433 -1.4125182640 H -0.7533106316 1.4764400782 -1.2499276492 H 0.0002488931 -0.0693372535 -1.5433508840 H -5.5191931577 0.5773139508 -0.1373624714 H -5.0674454745 -1.1081119333 -0.3405917346 H -4.8240735440 -0.3064328692 1.2113443970 H -2.5811255913 0.9839884844 -2.2731173605 H -3.9198833101 -0.1550540734 -2.4181746372 H -4.2173806422 1.5006067806 -1.9263303965 H -2.0574000475 -2.2342359023 1.1972521615 H 0.2019873229 -2.4106449048 -2.8246203801 H 0.5169408356 3.2606747547 -0.2563193813 H 2.0356713378 -0.7405134223 -0.1407507596 H 2.6443502507 4.0960903238 0.6367581474 H 4.1633742121 0.0866586426 0.7447044347 H 0.7408254224 -4.6346609130 0.6351749468 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/octanol/CONF10/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_trans CONF10 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/octanol/CONF10/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_trans CONF10 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/octanol/CONF10/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_trans CONF10 octanol 0 1