%chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF22/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bitertanol_RR CONF22 water 0 1 O -3.8143050618 -0.3858935343 -1.6532366902 O -1.1001858165 -0.8502072140 -0.8346622921 N -2.0778143963 1.0775910248 0.0124587995 N -2.0613125607 1.8047165793 1.1358828404 N -1.9628147672 3.1395699464 -0.6615464539 C -4.5412346575 -1.0935944183 0.6008179826 C -3.4125602686 -0.9956254939 -0.4490094708 C -2.0881304578 -0.3738529324 0.0411139005 C -4.0710390997 -1.9618825986 1.7698741543 C -4.9958246255 0.2657798697 1.1347724649 C -5.7350835936 -1.7883036490 -0.0627627856 C 0.2181798811 -0.6508361699 -0.5489680544 C -2.0058131825 1.8889487711 -1.0502806627 C 0.7003788390 -0.0933651191 0.6284723701 C 1.1122612057 -1.0642961171 -1.5327375436 C -2.0033504763 3.0286171532 0.6818137298 C 2.9830515251 -0.3706716047 -0.1592128075 C 2.0701174012 0.0407449551 0.8079155339 C 2.4725848102 -0.9276665982 -1.3348420694 C 4.4363951647 -0.2244627881 0.0516933272 C 5.2920513618 0.0588781694 -1.0150501824 C 4.9918011007 -0.3661538427 1.3254446615 C 6.6577904161 0.1942080510 -0.8148083795 C 6.3566483576 -0.2262775252 1.5265797004 C 7.1966794593 0.0535020931 0.4570420359 H -3.1522254789 -2.0276825361 -0.7079992170 H -1.8838703388 -0.6661193669 1.0737857402 H -3.7042833493 -2.9329129491 1.4291029332 H -3.2793837104 -1.4924597443 2.3553190645 H -4.9002605690 -2.1482409604 2.4545018437 H -5.2898592210 0.9623989009 0.3447110094 H -4.2337338761 0.7522955651 1.7417061909 H -5.8747017825 0.1341985638 1.7682700933 H -5.4560939261 -2.7596734733 -0.4786168997 H -6.1720485822 -1.1930244312 -0.8655240141 H -6.5207306823 -1.9598124062 0.6753544594 H -4.3521245084 0.3909044550 -1.4609715898 H -1.9683832113 1.5450772550 -2.0706808094 H 0.0463005324 0.2520104163 1.4164884395 H 0.7359675689 -1.5047950795 -2.4471990809 H -1.9837135439 3.8776772699 1.3463441387 H 2.4214546975 0.4985110959 1.7236854649 H 3.1456046089 -1.2797451092 -2.1061617903 H 4.8884951630 0.1939895819 -2.0108332150 H 4.3555739832 -0.6067226690 2.1680182182 H 7.3017335786 0.4179656512 -1.6552222104 H 6.7650859054 -0.3450354941 2.5216504806 H 8.2619151289 0.1606729214 0.6134341066 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF22/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 CONF22 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF22/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 CONF22 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF22/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 CONF22 water 0 1