%chk=/home/apulgar/almacen/pesticidas/D/blasticidin-S/gaussian/water/CONF81/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization blasticidin-S CONF81 water 0 1 O 1.8614814260 -0.6470425254 -0.4507815153 O -2.1469804091 -0.0922867292 2.2832263892 O -1.1600472793 0.8652086132 -1.2235188310 O 0.5982057447 1.6498330840 -0.0952876133 O 4.5785306589 -3.1964881988 -1.6372877364 N -1.4786386375 -1.6039589148 0.7435269552 N 3.8804960605 -1.6680298603 -0.1134228210 N -5.5908721203 -0.8463496840 -0.6343669079 N -4.4277029090 3.3966480515 -0.8510241240 N 6.1686345347 -2.1258441855 -0.4462500042 N -3.2892070300 5.3355766771 -0.3428284616 N -2.1106382586 3.5134373915 -1.0609476161 N 7.7449954689 -1.0705961831 0.8133360942 C -0.0625098974 -1.3377204618 0.8289330495 C 0.4485293720 -0.6953878688 -0.4727958517 C -4.2650097667 -0.3897039534 -0.2349946657 C 2.4819468260 -1.9022365101 -0.4664415877 C -3.8406254118 -1.2056765601 0.9946069377 C 0.7049686919 -2.5984400930 1.0958459307 C -4.2903029052 1.1035540615 0.0726353486 C 1.8532496429 -2.8656201819 0.4909053853 C -2.4198978432 -0.9130218062 1.4116632538 C -4.4596686334 1.9730837986 -1.1667676448 C -0.0699510365 0.7425890872 -0.6125057143 C 4.1789776191 -0.8528372873 0.9290461188 C 4.8893765196 -2.3741846517 -0.7766528279 C -5.6417860403 3.9717675847 -0.2895351482 C -3.2767537722 4.0642794551 -0.7509186996 C 5.4547050103 -0.6259708424 1.2929711287 C 6.4632220176 -1.2885585726 0.5317287300 H 0.0905022994 -0.6431643296 1.6587426006 H 0.1020132730 -1.3003511148 -1.3216597330 H -3.5175779005 -0.5627294786 -1.0214870197 H 2.4773829417 -2.3217599180 -1.4769916067 H -3.9455385850 -2.2684576144 0.7586684809 H -4.5070078830 -0.9827412438 1.8291806455 H 0.2806926293 -3.2996254804 1.8050343217 H -3.3627650797 1.3963279381 0.5652330468 H -5.0979866360 1.3080980608 0.7812121326 H -1.7815672199 -2.2326359181 0.0138411475 H 2.3808674312 -3.7964625327 0.6609352670 H -5.4154389177 1.7903142012 -1.6570901302 H -3.6991373329 1.7459529318 -1.9137165591 H -5.8689703775 -0.3699636245 -1.4836691250 H -5.5306080882 -1.8254036494 -0.8890181479 H 3.3510443241 -0.3882760295 1.4442166226 H -5.5336519764 4.2075989398 0.7693175939 H -5.9491030047 4.8696636046 -0.8265357023 H -6.4447282362 3.2489995582 -0.3907389751 H 5.6956855831 0.0321268139 2.1137893826 H -1.9255089246 2.5032044321 -1.1259714050 H -4.1410357901 5.8701487540 -0.3170075383 H -2.4300161309 5.8620496974 -0.3546114114 H -1.2844015557 4.0835447815 -0.9660571401 H 8.4669946497 -1.5337237024 0.2876353524 H 8.0148538260 -0.4381873698 1.5472757664 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/D/blasticidin-S/gaussian/water/CONF81/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction blasticidin-S CONF81 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/D/blasticidin-S/gaussian/water/CONF81/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 blasticidin-S CONF81 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/D/blasticidin-S/gaussian/water/CONF81/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point blasticidin-S CONF81 water 0 1