%chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF65/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization difenoconazole_RR CONF65 water 0 1 Cl 0.0516172311 2.0917693653 -0.0187846672 Cl -7.4636329725 -0.6545710127 -1.8047450477 O 3.6067799221 -0.6799592634 0.3319495843 O 2.6970266032 1.0206683809 -0.8266009411 O -2.4866443526 -2.2051674201 0.8664625753 N 4.0534781791 1.9789727246 1.4209303457 N 5.2746004207 1.5356196127 1.7322735879 N 5.3993497148 3.5335182989 0.7153079317 C 2.6022186477 0.2918640752 0.3699727634 C 4.0988284133 -0.8009207834 -1.0006922461 C 2.8674239982 1.1847138102 1.5940702863 C 3.8530650119 0.5992486647 -1.5357843120 C 1.2169281388 -0.3327025136 0.4835390559 C 3.3978146619 -1.8915918392 -1.7853441079 C 0.0367328247 0.3907391237 0.3231068763 C 1.0863824907 -1.6861979087 0.7811248112 C -1.2139043065 -0.1964011903 0.4380285396 C -0.1463287607 -2.3041020152 0.8804290119 C -1.2991376628 -1.5550774639 0.7043019474 C 4.1473965748 3.1580881068 0.8045778022 C 6.0404795075 2.5007989409 1.2955607718 C -3.6180813032 -1.7873681269 0.2126212456 C -4.8018876824 -1.7975728308 0.9341230399 C -3.6112030263 -1.4365922911 -1.1309171349 C -5.9919368507 -1.4562417868 0.3113091184 C -4.7985872156 -1.0806161084 -1.7501437341 C -5.9804387537 -1.0931840564 -1.0257121886 H 5.1646950834 -1.0212128847 -0.9296092375 H 2.9769362545 0.5682272143 2.4845865973 H 2.0347383266 1.8617459713 1.7716091220 H 4.7014163379 1.2637561871 -1.3425203680 H 3.6382347258 0.6204878884 -2.6044867668 H 3.4642785626 -2.8501661000 -1.2702618850 H 3.8797243242 -2.0065223858 -2.7568409376 H 2.3446634856 -1.6671891867 -1.9602225148 H 1.9732306046 -2.2848701980 0.9284719374 H -2.1022787043 0.4098628102 0.3229585249 H -0.2119698388 -3.3616509668 1.0981813411 H 3.2874585280 3.7105785770 0.4607838043 H 7.1125339359 2.4638197605 1.4086493051 H -4.7989514614 -2.0792524023 1.9788159321 H -2.6951369663 -1.4405157109 -1.7070837946 H -6.9154930554 -1.4696200180 0.8732126778 H -4.7946662504 -0.8039630944 -2.7953054292 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF65/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_RR CONF65 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF65/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_RR CONF65 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF65/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point difenoconazole_RR CONF65 water 0 1