%chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF51/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization difenoconazole_RS CONF51 water 0 1 Cl 0.7061194366 0.3928914959 2.5253432050 Cl -7.1103079799 2.0677335754 0.4287750589 O 4.0047682113 0.1319342102 -0.5425623533 O 3.3435407828 1.1409861944 1.3433632174 O -2.1751270781 -0.3633857185 -1.5788797044 N 3.0138865312 -2.4222704215 0.5735634071 N 1.8351287589 -3.0065127952 0.8086308292 N 2.8112990571 -3.9092569579 -0.9988285515 C 3.1010015538 0.0323540369 0.5149692708 C 4.2050361421 1.5230376410 -0.7851079653 C 3.4284346512 -1.2475684928 1.2967789969 C 4.1198119461 2.0916488687 0.6254672261 C 1.6645705964 0.0121866015 -0.0029295951 C 5.5215289781 1.7411455551 -1.4841289107 C 0.5476564761 0.1394270071 0.8177365416 C 1.4241168918 -0.2351924498 -1.3517191781 C -0.7471654115 0.0375314835 0.3321984531 C 0.1460062973 -0.3233969419 -1.8699811158 C -0.9419054417 -0.1906453293 -1.0220146997 C 3.5731365722 -2.9609170856 -0.5119309819 C 1.7635871030 -3.8879789549 -0.1527551996 C -3.2901798118 0.2328059435 -1.0491733242 C -3.3072372197 1.5670458459 -0.6654617532 C -4.4422699338 -0.5361321799 -0.9825379749 C -4.4864391083 2.1298727477 -0.2035166460 C -5.6247517590 0.0298230078 -0.5337150688 C -5.6366853653 1.3586625119 -0.1414951352 H 3.3873575914 1.9141205964 -1.4026777138 H 2.9232019594 -1.2530225327 2.2585655269 H 4.5019188269 -1.2934519467 1.4801294216 H 5.1087568808 2.1801902137 1.0855393257 H 3.6359067417 3.0688529484 0.6483779577 H 5.6929216608 2.8088611886 -1.6198633206 H 6.3513623238 1.3350216902 -0.9047319743 H 5.5252669490 1.2803112150 -2.4716819570 H 2.2584145122 -0.3602809508 -2.0272391933 H -1.5831329493 0.1219743553 1.0136638860 H -0.0049091922 -0.5057631600 -2.9254808049 H 4.5318368164 -2.6524027828 -0.8964315867 H 0.9192757603 -4.5529556237 -0.2443862611 H -2.4171250262 2.1794820013 -0.7271209050 H -4.4212999613 -1.5734349572 -1.2896642857 H -4.5020206853 3.1686138334 0.0958074367 H -6.5238589912 -0.5690025505 -0.4888253531 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF51/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 CONF51 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF51/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 CONF51 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF51/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 CONF51 water 0 1