%chk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF109/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization ipconazole_RSR CONF109 octanol 0 1 Cl 5.1236746962 3.5849040576 -0.7807040875 O -2.0120784984 -1.0217511600 1.5775233089 N -0.7986713362 -2.8088575653 -0.4652721613 N -0.5964306098 -3.3540102576 0.7371722807 N 0.9954200750 -4.0091238190 -0.6857586490 C -1.9133299634 -0.6716133236 0.2158934051 C -3.1342872617 0.2167608825 -0.1650609581 C -0.6932582213 0.2585611156 -0.0211609444 C -2.6503198075 1.6794697069 -0.0097108351 C -1.2005747817 1.6133093225 0.4602868893 C -4.4496463000 -0.0432748725 0.5889042780 C -1.9079223567 -1.9080919633 -0.6961038927 C 0.6189308537 -0.1522697563 0.6575829685 C -5.5541671633 0.8400024501 0.0072078291 C -4.9308192086 -1.4913988245 0.5659345053 C 1.7486896672 0.7797384208 0.3147256542 C 0.1565864478 -3.2071787964 -1.3036164853 C 2.0923272387 1.8453697667 1.1421740327 C 2.4760984350 0.6043442296 -0.8603203153 C 3.1232800888 2.7139998328 0.8138178045 C 3.5119845028 1.4583773250 -1.2063065780 C 0.4923658411 -4.0640388090 0.5588719739 C 3.8263321158 2.5116662790 -0.3623647672 H -3.3366052501 0.0361892173 -1.2282893982 H -0.5259999809 0.3153491669 -1.1051112147 H -3.2646135808 2.2377247288 0.6988560100 H -2.7224802874 2.2063693133 -0.9627389884 H -0.6009463955 2.4448995320 0.0887455765 H -1.1526936390 1.6505525241 1.5526722147 H -4.3015806665 0.2470565962 1.6347621901 H -1.8485224234 -1.5943320342 -1.7370558003 H -2.8295124901 -2.4772059747 -0.5802986577 H 0.9190284618 -1.1602942348 0.3695239795 H 0.4761736670 -0.1674514260 1.7404014001 H -1.4572749930 -1.7976143060 1.7452412352 H -6.4812780303 0.7243291310 0.5722939227 H -5.3026408794 1.9011132980 0.0197711246 H -5.7687883233 0.5668656819 -1.0295372016 H -5.0716876866 -1.8533462001 -0.4561584588 H -5.8989780100 -1.5719056016 1.0653259295 H -4.2531623851 -2.1707875997 1.0796438836 H 0.1998477603 -2.8946948916 -2.3353745714 H 1.5521757656 2.0056795706 2.0674753554 H 2.2417904986 -0.2210971453 -1.5225278708 H 3.3737877728 3.5342075875 1.4732422524 H 4.0681824606 1.2978977614 -2.1201314310 H 0.9336056932 -4.6398798263 1.3572761200 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF109/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 CONF109 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF109/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 CONF109 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/ipconazole_RSR/octanol/CONF109/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 CONF109 octanol 0 1