%chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF31/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bitertanol_RR CONF31 water 0 1 O -4.5188694771 0.6497925993 -0.0061809253 O -1.2863528827 -0.6109478332 -0.6002842743 N -2.1838035399 1.5330233816 -0.7025947083 N -2.0584423458 2.6873656729 -0.0426838319 N -2.4005457330 3.0607548742 -2.2272213906 C -3.8523849001 -1.5160032524 0.9286688383 C -3.5903715807 -0.4035700633 -0.1182519678 C -2.2049612718 0.2594875505 -0.0115348305 C -2.8569912351 -2.6699088007 0.7863768018 C -3.7981899912 -0.9719769927 2.3561227787 C -5.2562021216 -2.0752557231 0.6652550762 C 0.0441456189 -0.4955678632 -0.3337332014 C -2.3995932300 1.7710970263 -1.9970675864 C 0.6220844512 0.5326421444 0.4000250783 C 0.8461407248 -1.5052978345 -0.8583649608 C -2.1901517561 3.5699557510 -0.9969683919 C 2.8196770283 -0.4483968787 0.0635397522 C 1.9975040993 0.5442810760 0.5887978818 C 2.2131974973 -1.4783927959 -0.6594076621 C 4.2827650209 -0.4033897865 0.2517954222 C 5.0133633858 -1.5669350266 0.4996342598 C 4.9700328341 0.8100003480 0.1799383480 C 6.3888916928 -1.5174202059 0.6733234732 C 6.3451015570 0.8594350049 0.3530916854 C 7.0607250981 -0.3043428169 0.6012697720 H -3.6508619585 -0.8632422829 -1.1167712446 H -1.9571138657 0.4847411383 1.0295391880 H -2.7903637857 -3.0292901439 -0.2422557506 H -1.8520744030 -2.4090326250 1.1176604696 H -3.1843779749 -3.5093990903 1.4025126735 H -2.8017094243 -0.6231531195 2.6348316629 H -4.0625607566 -1.7587869674 3.0652323489 H -4.4964279759 -0.1483492251 2.5088834710 H -6.0467301110 -1.3443578887 0.8469339925 H -5.4554586124 -2.9151827184 1.3323468576 H -5.3599377573 -2.4401077401 -0.3594300313 H -5.3833185947 0.3174123093 -0.2663926605 H -2.5410501022 0.9944752471 -2.7319235989 H 0.0396572995 1.3366457485 0.8277242600 H 0.3945423654 -2.3054607178 -1.4307956465 H -2.1277200749 4.6283258224 -0.7998376603 H 2.4267882926 1.3487142463 1.1724812827 H 2.8172799558 -2.2643911335 -1.0945213083 H 4.5027470412 -2.5189158730 0.5772073938 H 4.4289532471 1.7230266026 -0.0353338653 H 6.9362333381 -2.4293546279 0.8730577374 H 6.8588097113 1.8094277755 0.2844548102 H 8.1335544948 -0.2662307388 0.7363174895 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF31/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 CONF31 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF31/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 CONF31 water 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RR/water/CONF31/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 CONF31 water 0 1