%chk=/home/apulgar/almacen/pesticidas/10_herbicides/bialaphos/gaussian/water/CONF23/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bialaphos CONF23 water 0 1 P 2.8212826613 0.0008861172 -0.2111828236 O 2.9101688010 0.8344802483 -1.5848518102 O 2.5018101369 0.8869771076 0.9823946527 O -1.6492865505 -2.7545032903 -1.0085542764 O -1.6319705885 0.3151529740 -1.4078808701 O 0.1930272344 1.9371312308 0.8150939576 O 0.6825547547 2.6088816944 -1.2652845798 N -1.8278847291 -1.4620226441 0.8372308282 N 0.5435596678 -4.1560270912 -0.0284945225 N -2.4105940747 1.7868726302 0.0823785987 C 1.1414522573 -1.9428317322 0.8513786304 C 0.0474755303 -3.0069739951 0.6928290998 C 1.5566602437 -1.2722123862 -0.4575097225 C -1.2203344745 -2.3964539317 0.0816248144 C -2.9163561240 -0.6148378879 0.3818538506 C 4.4227936963 -0.7830790695 -0.0848403427 C -2.2857268372 0.5428003899 -0.3931137713 C -3.8017495902 -0.2298975626 1.5515482892 C -1.5738267989 2.8407471028 -0.4548381513 C -1.8166726107 4.1413586086 0.2952464049 C -0.1064753013 2.4378849468 -0.3516974984 H 0.8076755235 -1.1825027011 1.5586507859 H 2.0025168799 -2.4305248291 1.3127931555 H -0.2102172471 -3.3353408877 1.7037800919 H 0.7073949357 -0.7781316661 -0.9371966523 H 1.9524587981 -1.9907500080 -1.1797676459 H -3.5113411574 -1.1785656019 -0.3384154243 H -1.3799332165 -1.1784258823 1.6979236131 H 4.4224005910 -1.4664033457 0.7643794165 H 5.1968343446 -0.0322812095 0.0717010627 H 4.6507174514 -1.3505279930 -0.9862646972 H 0.6924898612 -3.9099172439 -1.0001821040 H -0.1699099319 -4.8742923773 -0.0412639723 H -3.2438047186 0.2753192539 2.3419362701 H -4.6139888044 0.4210904992 1.2306632145 H -4.2500079012 -1.1233019673 1.9831390349 H -1.7990338471 2.9908794711 -1.5114810093 H -2.8685610885 1.9501150165 0.9671194436 H 2.1869584736 1.4948201501 -1.6391787475 H -1.6147303483 4.0361726542 1.3613052015 H -1.1764054790 4.9291841552 -0.0987452883 H -2.8508844791 4.4595655992 0.1690159360 H 1.1458433155 1.5795307050 0.8826983930 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/10_herbicides/bialaphos/gaussian/water/CONF23/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction bialaphos CONF23 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/10_herbicides/bialaphos/gaussian/water/CONF23/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 bialaphos CONF23 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/10_herbicides/bialaphos/gaussian/water/CONF23/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point bialaphos CONF23 water 0 1