%chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF91/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization difenoconazole_RR CONF91 water 0 1 Cl 0.4205421772 -0.1549179397 2.0075401774 Cl -7.6084274155 -0.8033446405 0.8451030033 O 3.1088142211 -0.2229576975 0.8106702560 O 3.4412184722 0.5050739505 -1.2901250851 O -2.4880553618 -1.4950996593 -1.9160696982 N 3.6732475024 2.5648024767 0.6110406487 N 4.0931439933 2.5122795646 1.8783513221 N 5.7205344985 3.2933948430 0.5447002870 C 2.5452474052 0.5481274849 -0.2136581666 C 4.3653369040 -0.7459726183 0.3867787864 C 2.4066842654 2.0185415707 0.2041562526 C 4.2592163601 -0.6400526366 -1.1213949219 C 1.1828598512 -0.0078758059 -0.6148825723 C 4.5553183570 -2.1470162657 0.9106442183 C 0.1897059264 -0.3481091125 0.3012817675 C 0.8715736684 -0.1626602693 -1.9632499526 C -1.0429419650 -0.8434966908 -0.0949843598 C -0.3556052076 -0.6373599893 -2.3888061873 C -1.3135651305 -0.9812357448 -1.4485144645 C 4.6559787070 3.0194722284 -0.1685162143 C 5.3175303467 2.9597436960 1.7859528423 C -3.6580772996 -1.3006425032 -1.2256062684 C -4.0070527714 -0.0643216422 -0.6979379755 C -4.5234722205 -2.3792387834 -1.1290196692 C -5.2247997014 0.0853429190 -0.0545970284 C -5.7482768581 -2.2260797467 -0.4984360078 C -6.0864671315 -0.9960321652 0.0418341653 H 5.1739878350 -0.1016328065 0.7554537604 H 1.7077123396 2.1243322696 1.0298389415 H 2.0213659199 2.6002224292 -0.6319092633 H 5.2147007051 -0.4670625026 -1.6135792967 H 3.7914083661 -1.5305964505 -1.5584417773 H 4.5771986800 -2.1631026292 2.0003764495 H 5.5070998848 -2.5454836274 0.5588857819 H 3.7607059879 -2.8110915056 0.5684056078 H 1.6050417278 0.1026253269 -2.7108931355 H -1.7740575502 -1.1192356683 0.6533070083 H -0.5652509494 -0.7430793288 -3.4447428873 H 4.5484695743 3.1582165765 -1.2320776697 H 5.9477361703 3.0595870008 2.6556796299 H -3.3463123829 0.7884247839 -0.7845516882 H -4.2470973216 -3.3374207757 -1.5483516806 H -5.4962490806 1.0464685452 0.3593959624 H -6.4243055866 -3.0667058441 -0.4253568471 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF91/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction difenoconazole_RR CONF91 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF91/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 difenoconazole_RR CONF91 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF91/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point difenoconazole_RR CONF91 water 0 1