%chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF94/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization propiconazole_RS CONF94 gas 0 1 Cl 1.7512541088 2.2563877610 1.1780777659 Cl 5.6263963221 -1.0717216903 -0.3334660625 O -1.0131108011 -0.9004301456 -0.4982946322 O -0.6612310160 0.5711656607 1.1654203106 N -2.0213342649 1.6035033715 -1.1752768440 N -2.5888317580 2.5048716650 -0.3679678448 N -4.1559491413 1.4018690072 -1.5344534602 C -0.2732525721 0.2260624168 -0.1296006338 C -1.6231416366 -1.4567371402 0.6588995362 C -1.7475299155 -0.2354977265 1.5574103774 C -2.9343421005 -2.1177091597 0.2925798562 C -0.6105215955 1.3400065677 -1.1374234893 C 1.2228584530 -0.0688730222 -0.1594434832 C -3.6237958744 -2.7376016765 1.5035278629 C 2.1810426455 0.7748055936 0.4012904422 C 1.6791266135 -1.2202355200 -0.7930573938 C -4.9234029678 -3.4361042490 1.1316682478 C 3.5335767505 0.4706139517 0.3506360318 C 3.0234980297 -1.5440182852 -0.8562656176 C -2.9728714842 0.9493153791 -1.8584097726 C 3.9456698139 -0.6919058155 -0.2757093616 C -3.8654672116 2.3515876127 -0.6184689047 H -0.9458533856 -2.1951472608 1.1118093253 H -2.7027430475 0.2826736890 1.4049935723 H -1.6472839915 -0.4709961177 2.6174156851 H -2.7514045800 -2.8927798623 -0.4572479600 H -3.5946746599 -1.3786611888 -0.1717604573 H -0.2788176112 1.0369148991 -2.1313183720 H -0.0975427247 2.2623447434 -0.8760499907 H -3.8331864093 -1.9646929844 2.2492709415 H -2.9492137532 -3.4506825289 1.9871726998 H 0.9613340019 -1.8887413929 -1.2466090470 H -5.4076591888 -3.8679469176 2.0071260499 H -5.6277903939 -2.7406029812 0.6735620059 H -4.7489458964 -4.2437491406 0.4193285534 H 4.2552572254 1.1385646298 0.7987926636 H 3.3466174198 -2.4493779154 -1.3503060584 H -2.7563590661 0.1681596819 -2.5698522405 H -4.6164825771 2.9522691798 -0.1295976922 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF94/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction propiconazole_RS CONF94 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF94/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum propiconazole_RS CONF94 gas 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RS/gas/CONF94/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point propiconazole_RS CONF94 gas 0 1