%chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF59/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bitertanol_RR CONF59 water 0 1 O -3.5710218821 -1.0495507964 -1.6368647257 O -1.0483595288 -1.0559409527 -0.6154200395 N -2.0602281554 0.9621194664 -0.0183262306 N -2.3521875791 1.5096254661 -1.2052337966 N -2.0130735230 3.1052606602 0.3306634935 C -4.6192715144 -0.7659199709 0.5776382919 C -3.3665198034 -1.1496325303 -0.2486743437 C -2.0513630986 -0.4720869174 0.1712384494 C -4.3208533227 -0.8916126164 2.0727255668 C -5.1576714010 0.6361615424 0.2812641500 C -5.7132909031 -1.7769917726 0.2159231208 C 0.2671918077 -0.8047649106 -0.3651397836 C -1.8642233084 1.9279863048 0.8836621991 C 0.7611841011 -0.2121192900 0.7898456740 C 1.1506204434 -1.2091624022 -1.3622138929 C -2.3141627724 2.7902793783 -0.9445396930 C 3.0286529454 -0.4170065663 -0.0557432770 C 2.1292918543 -0.0204026161 0.9296792394 C 2.5100409362 -1.0233199421 -1.2023780276 C 4.4807808269 -0.2073254359 0.1025453343 C 4.9775271758 0.9720541187 0.6605951978 C 5.3908035163 -1.1842259750 -0.3062354235 C 6.3431675280 1.1688677530 0.8042931138 C 6.7561538282 -0.9878112082 -0.1616283116 C 7.2383576425 0.1899579732 0.3938300160 H -3.1893203566 -2.2124710267 -0.0477028463 H -1.8796932755 -0.6472058563 1.2361081068 H -5.2447269080 -0.8025793152 2.6467490722 H -3.8765006674 -1.8585578452 2.3207976574 H -3.6506938999 -0.1108618162 2.4387584394 H -6.1126226329 0.7697135882 0.7929704607 H -5.3482779499 0.7928523921 -0.7815192877 H -4.5080661638 1.4367381305 0.6347887515 H -5.9988635020 -1.7088027970 -0.8341267178 H -6.6091257287 -1.5943490248 0.8118798637 H -5.3938604513 -2.8034407119 0.4100644122 H -3.5326620789 -0.1178298248 -1.8933139148 H -1.6252968870 1.7358781344 1.9180282752 H 0.1200669956 0.0858267362 1.6070731382 H 0.7648309809 -1.6658363934 -2.2646661104 H -2.5064129252 3.5289538207 -1.7061646986 H 2.4932316218 0.4308596849 1.8439707114 H 3.1747867393 -1.3337267593 -1.9985203592 H 4.2929604087 1.7536970944 0.9660306418 H 5.0294853747 -2.1160998789 -0.7232900537 H 6.7086833330 2.0940889892 1.2302859137 H 7.4444774572 -1.7608602328 -0.4774172225 H 8.3035124065 0.3437201232 0.5054540565 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF59/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_RR CONF59 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF59/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_RR CONF59 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF59/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point bitertanol_RR CONF59 water 0 1