%chk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF16/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization metconazole_trans CONF16 water 0 1 Cl 4.5653421158 4.6795583005 1.1097996002 O -1.7734674028 -1.4685268386 1.5580517617 N -1.5126294337 -3.4253110693 -0.6042399028 N -2.3229528691 -3.9149420668 0.3410359583 N -2.6307428114 -5.0138796286 -1.5836491652 C -1.2609772649 -1.1009860058 0.2890922597 C -2.3594125683 -0.3697245515 -0.5803653117 C -0.2171704026 -0.0075106449 0.6134051551 C -2.1288148787 1.1369034789 -0.2740673996 C -1.1115330922 1.2059982434 0.8598617305 C -0.5988209976 -2.3278945888 -0.3507914518 C 0.8271902962 0.2386274859 -0.4877410990 C -3.7802673577 -0.7725204210 -0.1801806977 C -2.2211519845 -0.6091490380 -2.0867862765 C 1.7767377723 1.3414611675 -0.1163979408 C -1.7098341682 -4.0906459887 -1.7398884106 C 2.7449579432 1.1414744939 0.8655500135 C 1.6970524573 2.5951564649 -0.7143732900 C 3.6052819038 2.1583833429 1.2480414332 C 2.5495358977 3.6271079521 -0.3470183237 C -2.9747365694 -4.8568769771 -0.2947269691 C 3.4967704047 3.3982883297 0.6366204808 H 0.3275280425 -0.3012166928 1.5161219807 H -3.0615004684 1.6464612196 -0.0252570314 H -1.7327723858 1.6437702546 -1.1585687827 H -0.5618067050 2.1479671744 0.8775452733 H -1.6039713217 1.1135410841 1.8289475130 H 0.1950856600 -2.6856268946 0.3087859515 H -0.1380970085 -2.0906357657 -1.3066330550 H 0.3537425287 0.4831103480 -1.4402596218 H 1.4044922323 -0.6738516678 -0.6545526378 H -4.0125559971 -0.5107791577 0.8517519423 H -4.4971027505 -0.2469255646 -0.8137711560 H -3.9678804256 -1.8407838558 -0.3096700036 H -2.8954089429 0.0630047584 -2.6210731783 H -1.2180040895 -0.4114234866 -2.4649444050 H -2.4951171437 -1.6230689918 -2.3820695464 H -2.3178333238 -2.2632703994 1.4543052624 H -1.1609445967 -3.8824445376 -2.6446239717 H 2.8357015861 0.1730756420 1.3431717797 H 0.9571114255 2.7773375236 -1.4844871366 H 4.3504920874 1.9833821644 2.0121015585 H 2.4706877004 4.5946469749 -0.8238789187 H -3.7253531887 -5.4551524415 0.1968270931 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF16/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction metconazole_trans CONF16 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF16/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 metconazole_trans CONF16 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/metconazole_trans/water/CONF16/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point metconazole_trans CONF16 water 0 1