%chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF96/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bitertanol_RS CONF96 water 0 1 O 3.2965241210 2.2005043472 1.1221811495 O 1.1572496257 0.7064059601 1.1494086210 N 2.0347312817 -1.0061276846 -0.1402772564 N 2.5109346015 -1.9011663729 0.7308719932 N 1.5577725695 -2.9335742322 -1.0200968175 C 4.4936936461 1.0427857144 -0.5816827894 C 3.4525825197 0.9222421886 0.5539556096 C 2.0651444400 0.4127539012 0.1119443733 C 5.8281244467 1.4418659943 0.0578627581 C 4.7048493907 -0.2900358023 -1.3054235692 C 4.0936438502 2.1062889483 -1.6070055970 C -0.1702265228 0.5347404861 0.8431613124 C 1.4584165982 -1.6372581384 -1.1663932843 C -0.7866991998 1.3074979797 -0.1318787116 C -0.8985217852 -0.4107221222 1.5481780781 C 2.2070106245 -3.0349271087 0.1574580057 C -2.8909219336 0.1896867008 0.3082160914 C -2.1342561310 1.1285579566 -0.3949324814 C -2.2503631574 -0.5706538922 1.2865199960 C -4.3293278634 0.0161857512 0.0256381860 C -4.8131059536 0.0920147047 -1.2818377127 C -5.2387282199 -0.2201683901 1.0580640660 C -6.1655874684 -0.0597016574 -1.5485807301 C -6.5914775829 -0.3715240191 0.7912196424 C -7.0610485425 -0.2906684334 -0.5129107548 H 3.8445815851 0.2147929872 1.2972870663 H 1.7558696576 0.8936360767 -0.8212385003 H 5.7757825162 2.4036264458 0.5665986399 H 6.1589968373 0.6953147779 0.7834899584 H 6.6025365312 1.5179951820 -0.7073172826 H 3.8718635062 -0.5606790187 -1.9546525265 H 4.8806264024 -1.1153693528 -0.6132430724 H 5.5833764368 -0.2158954124 -1.9485652775 H 3.1587759115 1.8678045638 -2.1185000151 H 4.8609270095 2.1798175169 -2.3798299358 H 3.9878919746 3.0953905183 -1.1622761750 H 2.8056703567 2.1152672334 1.9453517775 H 1.0001421340 -1.1175664624 -1.9935571357 H -0.2321970299 2.0637010337 -0.6735277854 H -0.4130152175 -1.0188829337 2.3002403075 H 2.4646403089 -3.9806293082 0.6074036521 H -2.6056961296 1.7537417820 -1.1422654252 H -2.8024328091 -1.3211040310 1.8379289304 H -4.1258783854 0.2532533210 -2.1030445636 H -4.8926153928 -0.2648089055 2.0831905304 H -6.5188968605 -0.0026301558 -2.5697870307 H -7.2811677560 -0.5446700775 1.6068790017 H -8.1164837949 -0.4070574258 -0.7206113418 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF96/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 CONF96 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF96/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 CONF96 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF96/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 CONF96 water 0 1