%chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF92/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bitertanol_RS CONF92 water 0 1 O 3.4194577795 1.8033578418 1.5622748958 O 1.2116537070 0.4350964175 1.2883881536 N 1.9752332286 -0.9214861233 -0.4260517142 N 2.4232160154 -2.0251649845 0.1809934252 N 1.3468585733 -2.5503652568 -1.7181473744 C 4.5018444467 1.0946659549 -0.4373674545 C 3.4973739214 0.7148596502 0.6736171425 C 2.0758782235 0.3850864338 0.1746123278 C 4.1167958211 2.4072026680 -1.1242512732 C 5.8766625013 1.2607356655 0.2189363307 C 4.6220535516 -0.0034302926 -1.4976383133 C -0.1257317167 0.3408571730 0.9862409712 C 1.3236572547 -1.2538356032 -1.5434510079 C -0.7834461237 1.3893960610 0.3585488194 C -0.8147194872 -0.8122243564 1.3279841747 C 2.0299356451 -2.9682435091 -0.6330718921 C -2.8538488183 0.1325308663 0.4224639436 C -2.1352114397 1.2792122027 0.0795587471 C -2.1704811439 -0.9064475887 1.0548910234 C -4.2961535987 0.0269500993 0.1240559433 C -4.8613956574 -1.1912128975 -0.2578286340 C -5.1276233026 1.1452361812 0.2128513693 C -6.2153360259 -1.2877136273 -0.5428150173 C -6.4811123793 1.0490854439 -0.0734610827 C -7.0312552136 -0.1679368979 -0.4527643551 H 3.8825856722 -0.1765160512 1.1870355760 H 1.7557156895 1.0980147428 -0.5925130263 H 3.1455235517 2.3537710226 -1.6200578775 H 4.0930052565 3.2486791123 -0.4323822300 H 4.8490553899 2.6450155029 -1.8977866563 H 5.8874619931 2.0521215027 0.9673828364 H 6.6235651285 1.5134411423 -0.5358409558 H 6.2008980679 0.3361477970 0.7020910010 H 4.7965106588 -0.9872362857 -1.0582072422 H 5.4724470408 0.2153032703 -2.1459158572 H 3.7486862817 -0.0693098321 -2.1468986424 H 2.9483024477 1.5246303284 2.3538363620 H 0.8667999350 -0.5261413793 -2.1961632409 H -0.2511243055 2.2932862789 0.0894917624 H -0.2994783220 -1.6278725577 1.8186511040 H 2.2443141309 -4.0069466088 -0.4366936627 H -2.6294663466 2.0986951949 -0.4260819163 H -2.6996643789 -1.8026469171 1.3522677937 H -4.2368174257 -2.0704409797 -0.3547131065 H -4.7206157440 2.0980430225 0.5275203506 H -6.6314322731 -2.2399076047 -0.8447160323 H -7.1080804912 1.9273183607 0.0074100233 H -8.0870573350 -0.2429190909 -0.6769078248 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF92/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 CONF92 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF92/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 CONF92 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF92/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 CONF92 water 0 1