%chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF84/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bitertanol_RR CONF84 water 0 1 O -4.4521776323 0.8036156774 0.5102718137 O -1.3469282842 -0.6376705268 -0.3955529042 N -2.1144267136 1.5465376057 -0.5817587981 N -2.1586394894 1.6054089643 -1.9143066000 N -2.0051683090 3.6653627784 -1.0343749186 C -3.9523814311 -1.5939496648 0.7155009099 C -3.6698502080 -0.2514416643 -0.0070478926 C -2.2406724214 0.2886781023 0.1288499154 C -3.3773616463 -2.7795512988 -0.0642764804 C -3.4116390859 -1.5951784475 2.1442855246 C -5.4744444511 -1.7817249662 0.7605161583 C -0.0078023017 -0.4982361220 -0.1993449652 C -2.0354052620 2.7757900320 -0.0739278063 C 0.5860775199 0.4730833286 0.5968130061 C 0.7896197123 -1.4303357144 -0.8575250702 C -2.0821039424 2.8910124878 -2.1342234604 C 2.7853456734 -0.4077537826 0.0564743488 C 1.9693461302 0.5093415327 0.7124677854 C 2.1638774117 -1.3845809458 -0.7253898384 C 4.2553227673 -0.3471306297 0.1753804700 C 4.9191316705 0.8809200034 0.2057447115 C 5.0166488624 -1.5149555815 0.2540975577 C 6.3009108763 0.9394142189 0.3112316817 C 6.3983963032 -1.4564479375 0.3605969395 C 7.0469363273 -0.2290234429 0.3892131137 H -3.8776636973 -0.3961520412 -1.0765232652 H -2.0370748114 0.5120323490 1.1822023166 H -3.7283723834 -3.7139001143 0.3786182390 H -3.7114351570 -2.7706968608 -1.1046271478 H -2.2904558282 -2.8115618592 -0.0622850133 H -3.7431370931 -2.4920555249 2.6711974188 H -3.7673935742 -0.7358813547 2.7156582460 H -2.3202120884 -1.5968065462 2.1795120527 H -5.7126509690 -2.7728554814 1.1496729661 H -5.9228693197 -1.7123491044 -0.2345268904 H -5.9705477690 -1.0591087303 1.4094420577 H -5.3428945921 0.7250058169 0.1567014002 H -2.0006764454 2.9755170470 0.9855693236 H 0.0118006940 1.2060616993 1.1454350819 H 0.3284022487 -2.1859359964 -1.4806124951 H -2.0800717356 3.2912266145 -3.1357669836 H 2.4087881339 1.2676453953 1.3478313207 H 2.7611310552 -2.1104303968 -1.2624308940 H 4.3544513139 1.8014108293 0.1248793620 H 4.5262205575 -2.4805352631 0.2515366169 H 6.7959373476 1.9016110194 0.3242800059 H 6.9689114060 -2.3735272244 0.4275207961 H 8.1249109556 -0.1835214117 0.4704254576 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF84/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction bitertanol_RR CONF84 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF84/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 bitertanol_RR CONF84 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF84/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point bitertanol_RR CONF84 water 0 1