%chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF163/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization ipconazole_RSR CONF163 octanol 0 1 Cl 5.0391073412 3.4603108759 -0.5314234808 O -2.1106116845 -1.3600387859 1.3516555570 N -0.6265455186 -2.9513189785 -0.6141644989 N 0.5430811733 -2.7283596099 -1.2193178905 N 0.7430208111 -4.3896979002 0.2668217061 C -1.9487141890 -0.9240294212 0.0205424031 C -3.2289320957 -0.1544590051 -0.4443841487 C -0.7672194573 0.0778557008 -0.1519911726 C -2.7106797223 1.1920333452 -0.9766197906 C -1.4221332317 1.4539045206 -0.2131173344 C -4.3597892129 -0.0280873908 0.5960169099 C -1.7994858820 -2.1502925140 -0.8936565305 C 0.3399243124 -0.0262166952 0.8995781737 C -4.0985031651 0.9625469247 1.7269415913 C -5.6635312895 0.3398199913 -0.1108934441 C 1.5164248328 0.8448867716 0.5584914530 C -0.4921139173 -3.9439438693 0.2691747718 C 2.3962455695 0.4756122179 -0.4573828564 C 1.7486976187 2.0441541573 1.2237694452 C 3.4782686703 1.2707485458 -0.7990334497 C 2.8258533329 2.8562005197 0.8954613219 C 1.3324536492 -3.6130292149 -0.6612410647 C 3.6843682770 2.4595525554 -0.1154832477 H -3.6695940916 -0.7149939603 -1.2761319586 H -0.3163007386 -0.1147149907 -1.1315266706 H -3.4403443182 1.9979418966 -0.8764670967 H -2.4881386832 1.1103712363 -2.0441725345 H -0.7861152532 2.1963921853 -0.6980078765 H -1.6328209751 1.8212158157 0.7952407209 H -4.5119146525 -1.0148480935 1.0429337446 H -1.7452872669 -1.8482754008 -1.9390012950 H -2.6719314020 -2.7960453121 -0.7816460791 H 0.6959325873 -1.0573111557 0.9920208248 H -0.0492829799 0.2634665247 1.8787500378 H -1.2678987245 -1.6681751810 1.7019423003 H -4.0248564087 1.9889460414 1.3596568851 H -4.9272226670 0.9441019131 2.4384142615 H -3.1901338725 0.7386836780 2.2836118155 H -5.6066014493 1.3189931434 -0.5924556094 H -6.4933971710 0.3788295647 0.5978167742 H -5.9257434666 -0.3898934399 -0.8798551214 H -1.3099833631 -4.3132407940 0.8681682214 H 2.2367336643 -0.4522012575 -0.9946325542 H 1.0829586014 2.3576951762 2.0188361238 H 4.1527574338 0.9627647821 -1.5866119411 H 2.9892050639 3.7836285242 1.4277326041 H 2.3714706813 -3.7015181500 -0.9388471946 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF163/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction ipconazole_RSR CONF163 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF163/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum ipconazole_RSR CONF163 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF163/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point ipconazole_RSR CONF163 octanol 0 1