%chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF63/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bitertanol_RS CONF63 water 0 1 O 3.9957035726 0.1283249220 1.2727758025 O 1.3490992760 0.4050698209 0.6279329930 N 2.2457342356 -1.6267138930 -0.0514210441 N 2.3681796437 -2.4734004638 -1.0771408315 N 2.2604995282 -3.5929816606 0.8626119793 C 3.8134208548 1.8746467532 -0.4606187626 C 3.6333670814 0.3900465503 -0.0620164396 C 2.2360797890 -0.1868123761 -0.2672340765 C 5.3214049079 2.1542328350 -0.4635554301 C 3.2817716134 2.0982832956 -1.8771173825 C 3.1426703116 2.8544543860 0.5021778107 C 0.0079508219 0.3150394469 0.4093957651 C 2.1883614410 -2.3040149554 1.0962548507 C -0.7896163466 1.0724514726 1.2620681043 C -0.5839971613 -0.4601329700 -0.5802001052 C 2.3744372819 -3.6356383610 -0.4782794138 C -2.7829926520 0.2896412767 0.1306866172 C -2.1635681442 1.0578761238 1.1198258028 C -1.9665883764 -0.4637648082 -0.7076015806 C -4.2512276090 0.2802247148 -0.0184591879 C -4.9321072621 -0.8931874139 -0.3489513123 C -4.9938082540 1.4477550477 0.1685212979 C -6.3123684410 -0.8988611773 -0.4858132538 C -6.3740001238 1.4420083591 0.0320352630 C -7.0398402852 0.2684512119 -0.2952455191 H 4.2658271068 -0.1875564035 -0.7520779939 H 1.9344139178 -0.0430934103 -1.3081823389 H 5.7655956900 2.0569927171 0.5292808204 H 5.8540925735 1.4788963414 -1.1371556628 H 5.5179143135 3.1741616244 -0.7978873993 H 3.5688914511 3.0887243398 -2.2340395861 H 2.1923912944 2.0494437490 -1.9295265215 H 3.6846191787 1.3697716547 -2.5852050882 H 2.0553146771 2.8153898633 0.4585945191 H 3.4371110954 3.8743567170 0.2463380711 H 3.4460058090 2.6816498960 1.5351298989 H 4.9542590262 0.0769339763 1.3249458475 H 2.0801387701 -1.8425490524 2.0635243086 H -0.3289808680 1.6691613881 2.0389577383 H -0.0083526326 -1.0653696481 -1.2665775252 H 2.4577634141 -4.5556853489 -1.0346275290 H -2.7619105656 1.6438931610 1.8056725298 H -2.4045207735 -1.0615954858 -1.4966380241 H -4.3831540358 -1.8172869073 -0.4810887393 H -4.4890968562 2.3766047503 0.4034501729 H -6.8212019962 -1.8207894222 -0.7352124543 H -6.9290279078 2.3598175975 0.1754679862 H -8.1167096411 0.2632753250 -0.3995870605 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF63/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 CONF63 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF63/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 CONF63 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/water/CONF63/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 CONF63 water 0 1