%chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF61/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bitertanol_RS CONF61 water 0 1 O 4.0042093381 0.0803642585 1.2729666980 O 1.3688664331 0.4872084051 0.5616161146 N 2.1932900534 -1.6023362036 -0.0261017055 N 2.2862687297 -2.4872629527 -1.0223204470 N 2.0394951692 -3.5354812913 0.9434586068 C 3.9174488246 1.8241165420 -0.4731209194 C 3.6703997908 0.3507085244 -0.0672190270 C 2.2536404285 -0.1716100848 -0.2881799994 C 3.3165203371 2.8352496089 0.5033103610 C 5.4370447375 2.0299836951 -0.5071891284 C 3.3692572885 2.0744665094 -1.8787109025 C 0.0268490291 0.3938990778 0.3437352486 C 2.0488616160 -2.2378505803 1.1370042240 C -0.5635874374 -0.3961984238 -0.6346264324 C -0.7722675472 1.1601275392 1.1869910738 C 2.1908626391 -3.6281739847 -0.3908824540 C -2.7657076982 0.3298611610 0.0905098995 C -1.9467482609 -0.4200338531 -0.7484109630 C -2.1475811498 1.1276071715 1.0565648791 C -4.2356469199 0.2703919945 -0.0259878829 C -4.8786811595 -0.9404957090 -0.2905485030 C -5.0172085760 1.4161582977 0.1338262632 C -6.2603928411 -1.0044594824 -0.3910877917 C -6.3993271885 1.3521876217 0.0331449247 C -7.0271856781 0.1417005756 -0.2290212429 H 4.2851564348 -0.2588349820 -0.7462788110 H 1.9848384738 -0.0497093698 -1.3404714955 H 2.2274886338 2.8302855830 0.5009831612 H 3.6524961528 2.6621631612 1.5261331687 H 3.6338209087 3.8427027550 0.2264328900 H 5.8985586112 1.9048181789 0.4747705493 H 5.6760272597 3.0416414894 -0.8395192985 H 5.9220449939 1.3347461573 -1.1961143221 H 2.2779884355 2.0845830317 -1.9065443932 H 3.7174665919 1.3253303591 -2.5942512492 H 3.7018262646 3.0475089161 -2.2440258086 H 4.9622652817 0.0745230664 1.3550504622 H 1.9429347009 -1.7404591414 2.0866432933 H 0.0129765593 -1.0012291666 -1.3201719166 H -0.3126317317 1.7734922119 1.9514921721 H 2.2278308930 -4.5686865086 -0.9173816917 H -2.3843524972 -1.0343175777 -1.5248513092 H -2.7474595255 1.7177186084 1.7377387566 H -4.2968813973 -1.8474220315 -0.3985472119 H -4.5428196091 2.3718023139 0.3199064942 H -6.7387777088 -1.9550239088 -0.5877925854 H -6.9864233205 2.2531076914 0.1540960934 H -8.1053242134 0.0916407527 -0.3041292344 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF61/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction bitertanol_RS CONF61 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF61/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 bitertanol_RS CONF61 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF61/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point bitertanol_RS CONF61 water 0 1