%chk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF7/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization tebuconazole CONF7 octanol 0 1 Cl 4.1376447647 3.5218120391 1.1770078930 O -0.6980473734 -0.5285821206 1.1650414202 N -1.3640093313 -2.9025019612 -0.2751117546 N -1.2920005883 -3.3095189407 -1.5445046691 N 0.2470425847 -4.3569418761 -0.3029527562 C -1.6759728488 -0.4646453653 0.1467621650 C -2.7768388979 0.5884430647 0.5237131003 C -1.0528156161 -0.1479543057 -1.2377877818 C -2.2891654765 -1.8736574296 0.1441425599 C -3.5215936634 0.1765838434 1.7991537884 C -2.1237662730 1.9498931754 0.7952895505 C -3.8014854664 0.7582609594 -0.6022223206 C 0.4365806367 -0.4738076307 -1.4148676002 C 1.3674492237 0.5169504705 -0.7639269765 C -0.4404592082 -3.5323588439 0.4531329204 C 2.2362146199 0.1381724542 0.2566839388 C 1.3865378860 1.8493507894 -1.1748793220 C -0.3144924877 -4.1804344205 -1.5146727683 C 3.0911562476 1.0515521579 0.8579197150 C 2.2323965784 2.7769985376 -0.5881786106 C 3.0787157911 2.3683553439 0.4308627188 H -1.1863115550 0.9081504240 -1.4779099381 H -1.6167542490 -0.6787955049 -2.0071852196 H -2.6295234443 -2.1375841342 1.1445446727 H -3.1476613321 -1.9307763202 -0.5213557971 H -4.1466517623 1.0016009521 2.1465102970 H -2.8376389197 -0.0731428767 2.6114924363 H -4.1884152311 -0.6734514004 1.6448675977 H -1.5172608088 2.3137497960 -0.0362764557 H -1.4968700514 1.9435876806 1.6892637017 H -2.8974528730 2.7001227360 0.9685633074 H -4.5712589355 1.4696048280 -0.2959001117 H -3.3596615921 1.1462095895 -1.5207415472 H -4.3152755602 -0.1721682901 -0.8503152921 H 0.6380156075 -0.4775679632 -2.4893130793 H 0.6789644931 -1.4758986652 -1.0642109573 H -0.1789508350 0.2816459599 1.1741423219 H -0.3129385017 -3.3695450305 1.5112724894 H 2.2515726753 -0.8905735136 0.5958110373 H 0.7345547426 2.1781283200 -1.9758220638 H 0.0012169403 -4.7123321541 -2.3989534208 H 3.7536504330 0.7341570736 1.6519773726 H 2.2305442924 3.8047488220 -0.9256634763 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF7/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 tebuconazole CONF7 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF7/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 tebuconazole CONF7 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/tebuconazole/octanol/CONF7/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point tebuconazole CONF7 octanol 0 1