%chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF74/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization difenoconazole_RS CONF74 water 0 1 Cl 0.3197641822 0.2051330936 2.1733441499 Cl -7.7481283858 0.7521238910 0.5671611703 O 3.4708318328 -0.3265609927 -1.0233715967 O 3.0507061872 0.3086348189 1.0941518513 O -2.4686378616 1.5780487372 -1.8316078892 N 3.6095564759 -2.5019509477 0.7440217045 N 4.0343347135 -2.4832841397 2.0107766736 N 5.6167782712 -3.3324778878 0.6631231697 C 2.5325860744 -0.4152506374 0.0078918228 C 4.3624535943 0.7517172636 -0.7421845214 C 2.3638546143 -1.9037252313 0.3448932116 C 4.3592920362 0.7479868639 0.7726293688 C 1.1844369484 0.1535992624 -0.4201080676 C 5.7035736623 0.4948186943 -1.3775093427 C 0.1474088521 0.4405859074 0.4646682479 C 0.9239837022 0.3438366953 -1.7748628669 C -1.0831286643 0.9147717906 0.0340545935 C -0.2982410746 0.7963132390 -2.2350971857 C -1.3032798206 1.0835196604 -1.3248598189 C 4.5674897048 -2.9926835915 -0.0441453140 C 5.2338018440 -2.9921378783 1.9087291701 C -3.6695278672 1.3507800594 -1.2094781815 C -4.5695256299 2.4049508844 -1.1814862789 C -4.0190247144 0.1091333990 -0.6954875873 C -5.8317849129 2.2209058422 -0.6401295150 C -5.2762529743 -0.0711630952 -0.1406182834 C -6.1741600944 0.9843957122 -0.1175687921 H 3.9382546247 1.6896083234 -1.1209332601 H 1.9889946039 -2.4316121489 -0.5322268948 H 1.6417744507 -2.0443585616 1.1461699595 H 5.1173476209 0.0659907969 1.1776397554 H 4.5213335664 1.7371959917 1.2006980857 H 5.6319127525 0.4700025632 -2.4645032751 H 6.3933037567 1.2962399542 -1.1120021464 H 6.1313576535 -0.4480096210 -1.0339146083 H 1.6931723620 0.1216858917 -2.5002820315 H -1.8505792627 1.1475179185 0.7601659527 H -0.4687290697 0.9264399025 -3.2952774856 H 4.4501296525 -3.1090111517 -1.1093345340 H 5.8601343478 -3.1350084119 2.7751073830 H -4.2914706243 3.3676639147 -1.5889805266 H -3.3322566812 -0.7264256083 -0.7267172252 H -6.5343084233 3.0424088170 -0.6245649320 H -5.5494290563 -1.0375399273 0.2596568893 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF74/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction difenoconazole_RS CONF74 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF74/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 difenoconazole_RS CONF74 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF74/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point difenoconazole_RS CONF74 water 0 1