%chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF66/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization difenoconazole_RR CONF66 water 0 1 Cl -0.0172180137 2.1612587824 -0.0799118658 Cl -7.4391527918 -0.8346247804 -1.8452216679 O 3.5760020369 -0.5633430819 0.2727808851 O 2.6377653395 1.1242397906 -0.8817153910 O -2.4840094577 -2.1286431941 0.9990123045 N 4.1236328056 1.9488941737 1.4345871680 N 4.2623380633 3.1349759867 0.8346013764 N 6.2706303502 2.2842795679 1.3676346731 C 2.5656347727 0.4046512460 0.3196610080 C 4.0782750974 -0.6623275148 -1.0595646859 C 2.8477309498 1.2931513894 1.5420104390 C 3.8085827325 0.7376273625 -1.5825385018 C 1.1891596791 -0.2321537214 0.4669778180 C 3.3967633489 -1.7579562850 -1.8533813948 C -0.0030770026 0.4713346341 0.3071168083 C 1.0829817808 -1.5752995161 0.8170149621 C -1.2426034090 -0.1288391104 0.4660689486 C -0.1391936816 -2.2044830489 0.9679015051 C -1.3042788671 -1.4767776116 0.7869716593 C 5.3257516654 1.4525757257 1.7313836812 C 5.5601288520 3.2898338797 0.8219234551 C -3.6123234053 -1.7724985180 0.3038559234 C -4.8032636587 -1.7226162501 1.0114651898 C -3.5913715635 -1.5369471049 -1.0645046081 C -5.9873126384 -1.4398135633 0.3485857383 C -4.7726847239 -1.2403381570 -1.7250895639 C -5.9624510606 -1.1951778638 -1.0148362594 H 5.1477292258 -0.8638890024 -0.9844947372 H 2.8444747809 0.6783444497 2.4419241978 H 2.0826005472 2.0558747166 1.6632811489 H 4.6406424706 1.4190859788 -1.3763424218 H 3.6032426408 0.7646104270 -2.6530973960 H 2.3368583603 -1.5551235446 -2.0139319453 H 3.4910008578 -2.7221104728 -1.3535048661 H 3.8712912999 -1.8466741942 -2.8314152448 H 1.9800762011 -2.1575900836 0.9681527801 H -2.1416857607 0.4606431346 0.3461254733 H -0.1854039138 -3.2532025005 1.2289704247 H 5.4648482672 0.5059978925 2.2281063347 H 6.0168871401 4.1752614347 0.4084042693 H -4.8113216985 -1.9101732438 2.0770161833 H -2.6685815599 -1.5848035414 -1.6279893234 H -6.9165149251 -1.4055119337 0.9002699665 H -4.7572783118 -1.0544948723 -2.7899818560 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF66/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 CONF66 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF66/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 CONF66 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF66/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 CONF66 water 0 1