%chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF75/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bitertanol_RS CONF75 water 0 1 O 3.0306863803 2.3528601358 0.5529786340 O 1.0811925084 0.6488717693 0.8706003958 N 2.1999953337 -1.1863803474 0.0116350866 N 2.5733863027 -1.8127451451 1.1318005268 N 2.2324588057 -3.2906344168 -0.5227711742 C 4.5288620937 0.9323191200 -0.6310392950 C 3.3571227380 0.9951217748 0.3743130161 C 2.0691251240 0.2501828989 -0.0425335572 C 4.9802936342 -0.5058706283 -0.9030994316 C 4.1735070124 1.6025938087 -1.9594914960 C 5.7128020395 1.6732419635 0.0024383701 C -0.2401661200 0.4927346867 0.5859499513 C 1.9992153655 -2.0804432199 -0.9605614999 C -1.1156555697 0.8401522578 1.6113074306 C -0.7485650471 0.0370310164 -0.6236832587 C 2.5796153617 -3.0648464258 0.7608049080 C -3.0156333886 0.2877558428 0.2140262061 C -2.4801269287 0.7398116966 1.4229693207 C -2.1230217925 -0.0579306361 -0.7961582880 C -4.4745503068 0.1816526448 0.0182566611 C -5.0561006901 0.4731988753 -1.2173994222 C -5.3088615605 -0.2119801723 1.0665971238 C -6.4275702832 0.3733602405 -1.3986547114 C -6.6804490336 -0.3092476062 0.8862064090 C -7.2463796578 -0.0173742624 -0.3476021485 H 3.7019801475 0.5507933901 1.3187178712 H 1.7958023614 0.5107762162 -1.0692150631 H 5.1101673016 -1.0823471889 0.0147918964 H 4.3018219632 -1.0512894047 -1.5580956675 H 5.9457786540 -0.4893570503 -1.4118559690 H 3.9171314491 2.6549268484 -1.8384945452 H 3.3413720693 1.1121136435 -2.4693775637 H 5.0278106577 1.5534384923 -2.6371442733 H 5.5029910629 2.7281839776 0.1737052932 H 6.5829064429 1.6143908559 -0.6539202687 H 5.9952792233 1.2261638946 0.9586505421 H 2.4356347099 2.4309932452 1.3055098238 H 1.7017450888 -1.8095054797 -1.9617559491 H -0.7212246895 1.2024395362 2.5520191368 H -0.1149910898 -0.2463882559 -1.4515829254 H 2.8405662756 -3.8550749964 1.4467715949 H -3.1371803770 1.0390090497 2.2295633519 H -2.4931427462 -0.4316242854 -1.7422347245 H -4.4362034709 0.8010432165 -2.0425654897 H -4.8830815005 -0.4645682603 2.0296163427 H -6.8581362865 0.6107837234 -2.3626621128 H -7.3073266563 -0.6215525547 1.7111032279 H -8.3164018146 -0.0934181004 -0.4886826541 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF75/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 CONF75 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF75/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 CONF75 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF75/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 CONF75 water 0 1