%chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF57/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bitertanol_RS CONF57 water 0 1 O 3.1517511140 2.2512719570 0.9171618275 O 1.0928153160 0.6541413108 0.9146583108 N 2.1229175776 -1.0958344978 -0.2024709784 N 2.4043212148 -1.9189081593 0.8124156098 N 2.0381386308 -3.0841866196 -1.0713399120 C 4.6060978488 0.9270039261 -0.4234529191 C 3.3978926893 0.9173891494 0.5394020296 C 2.0831460284 0.3362392469 -0.0277511113 C 4.9794955549 -0.4809248101 -0.8969683713 C 4.3520485823 1.8115434094 -1.6452800593 C 5.8049470479 1.4822057235 0.3548817821 C -0.2276086972 0.5093853933 0.6212509087 C 1.9042006902 -1.8056883547 -1.3126510117 C -0.7391664496 0.2521771360 -0.6443217295 C -1.0982420472 0.6541046439 1.6979031883 C 2.3448251133 -3.0922237763 0.2421180409 C -2.9990159950 0.2756932084 0.2460101920 C -2.1118170190 0.1351514638 -0.8168750428 C -2.4621391974 0.5447985897 1.5072417779 C -4.4555760643 0.1423550993 0.0498885935 C -4.9752145235 -0.8299397655 -0.8067854894 C -5.3471620861 0.9827215902 0.7192352982 C -6.3444362609 -0.9594069280 -0.9868098661 C -6.7162980263 0.8539056299 0.5383465907 C -7.2212065289 -0.1183734864 -0.3146659294 H 3.6716571424 0.3103602946 1.4140265648 H 1.8646166432 0.7736279879 -1.0067034602 H 5.0312291332 -1.1962754359 -0.0742151701 H 4.2984934532 -0.8732249629 -1.6516479666 H 5.9663649635 -0.4542229211 -1.3623193883 H 3.5182438461 1.4559347820 -2.2556018660 H 5.2331557046 1.8114174622 -2.2903979425 H 4.1500065468 2.8477224878 -1.3737773767 H 6.0230968935 0.8740203067 1.2363225463 H 5.6514402620 2.5087516529 0.6848789776 H 6.6953405131 1.4712143303 -0.2764739869 H 2.5279743337 2.2544666268 1.6513983978 H 1.6664598650 -1.3569402651 -2.2648927240 H -0.1095946524 0.1634118355 -1.5177723929 H -0.7010676573 0.8482290476 2.6859785130 H 2.5230664211 -3.9986457814 0.7985361318 H -2.4876758589 -0.0501166995 -1.8149985832 H -3.1154327640 0.6467909192 2.3644509675 H -4.3059315567 -1.5074161202 -1.3224663086 H -4.9697066152 1.7586294952 1.3736756318 H -6.7266444754 -1.7258204284 -1.6482186038 H -7.3899117705 1.5201657569 1.0612063245 H -8.2893125708 -0.2195805479 -0.4544879801 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF57/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 CONF57 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF57/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 CONF57 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF57/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 CONF57 water 0 1