%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF11/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization propiconazole_RR CONF11 gas 0 1 Cl -0.6462569768 -0.6116358757 2.5652561189 Cl 1.8332266081 -4.1655762143 -0.5288422328 O -1.7500494008 1.4079583327 0.7448578136 O -0.7057182332 1.9476620637 -1.1399274064 N 1.7805351491 2.2352034040 0.3633227285 N 2.7217323740 1.4346289935 0.8727299850 N 3.4941615525 2.4904692637 -0.9479538520 C -0.5075029091 1.3710120648 0.1180315831 C -2.7664509361 1.3561495710 -0.2441390562 C -1.9886910801 1.5349987872 -1.5594493316 C -3.5667144381 0.0685189593 -0.1729795479 C 0.4530452130 2.2609543936 0.9118621565 C 0.0403105720 -0.0482256456 -0.0207898576 C -4.7397575389 0.0664990348 -1.1467710107 C 0.0236008633 -0.9793849399 1.0150969003 C 0.6580153890 -0.4288456243 -1.2081056253 C -5.5698702155 -1.2055173795 -1.0568202614 C 0.5669641313 -2.2459630131 0.8629971885 C 1.2120765145 -1.6841457857 -1.3832865776 C 2.2569327613 2.8527380530 -0.7287431264 C 1.1555939216 -2.5907353551 -0.3400357896 C 3.7302025551 1.6217005993 0.0587054627 H -3.4353086042 2.2066027362 -0.0686747855 H -1.9383405904 0.5937071168 -2.1220901179 H -2.4045882275 2.3028027526 -2.2113799303 H -3.9380778624 -0.0615458703 0.8468816737 H -2.9090699076 -0.7833588139 -0.3749602724 H 0.5127975515 1.9211087070 1.9434292079 H 0.0695865257 3.2825235802 0.9066860209 H -4.3782933212 0.1866156321 -2.1732887210 H -5.3777867001 0.9336571513 -0.9495855609 H 0.7184782095 0.2801185564 -2.0220351744 H -4.9689481676 -2.0871886406 -1.2834116070 H -5.9810907555 -1.3377451211 -0.0551536934 H -6.4050056398 -1.1862042045 -1.7565784657 H 0.5379499827 -2.9498051937 1.6822988305 H 1.6875916166 -1.9481438085 -2.3170542031 H 1.6752175345 3.5456626365 -1.3162175641 H 4.6730998739 1.1167476821 0.1971828518 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF11/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction propiconazole_RR CONF11 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF11/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum propiconazole_RR CONF11 gas 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/gas/CONF11/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point propiconazole_RR CONF11 gas 0 1