%chk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF6/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization flusilazole CONF6 water 0 1 Si -0.5803408598 0.4212145984 0.8578260798 F 4.7764684099 -0.3210003000 -1.7156694083 F -3.6604273880 -4.7221033437 0.8909864234 N -0.5915835130 2.6793158441 -0.7302092961 N 0.0358268061 3.4828687609 0.1295909869 N 0.7946934972 3.8244756764 -1.9539110590 C -1.5015692300 1.6506749889 -0.2794837638 C 1.1050287389 0.1620874055 0.0806484713 C -1.5451227011 -1.1890371069 0.8356039660 C -0.4329439684 1.0888686701 2.5991642901 C 2.2573065014 0.7193181580 0.6369256498 C -0.9068965395 -2.4092389382 1.0730935034 C 1.2351616847 -0.5541860864 -1.1123285238 C -2.9249551880 -1.2081541819 0.6177291299 C 3.5011895108 0.5634638897 0.0410853478 C -1.6084192889 -3.6060316002 1.0948510101 C 2.4666120263 -0.7236452455 -1.7275198146 C -3.6490931308 -2.3920850942 0.6340953245 C -0.1208001344 2.8811364109 -1.9574029803 C 3.5784065529 -0.1587337580 -1.1326187485 C -2.9714550832 -3.5708245100 0.8740554585 C 0.8491772875 4.1495327795 -0.6525719412 H -1.8781338368 1.1393313907 -1.1663962164 H -2.3613352260 2.1142433634 0.2081005369 H -1.4249513582 1.2549310389 3.0243485116 H 0.0885819710 0.3860564114 3.2508831369 H 0.0987746783 2.0399706179 2.6285333579 H 2.2011290406 1.2845535261 1.5588334917 H 0.1630438160 -2.4424509094 1.2421185662 H 0.3656835329 -1.0031766358 -1.5789289480 H -3.4663753544 -0.2888479921 0.4276815644 H 4.3903928113 0.9937615725 0.4828600686 H -1.1041148978 -4.5458386887 1.2777812068 H 2.5604631024 -1.2851775405 -2.6478167685 H -4.7173197492 -2.3955637066 0.4615481382 H -0.4762095362 2.3348991955 -2.8171174871 H 1.5067171141 4.9102302279 -0.2606416579 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF6/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction flusilazole CONF6 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF6/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 flusilazole CONF6 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/flusilazole/water/CONF6/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point flusilazole CONF6 water 0 1