%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization oxytetracycline CONF29 water -1 1 O -0.4384280700 1.7602832477 2.5654127542 O 1.4996208726 2.6863432152 0.2805251600 O -3.1107798584 1.9962079815 1.6618160301 O 1.2351605054 0.7072870587 -2.3814672911 O 3.6320447510 1.8252573501 -1.0147263021 O -1.2323002773 -0.5579475568 -2.8141429247 O 3.1413221367 -2.3326027117 1.0766501165 O -2.8996370029 -2.3516309764 -2.4747290288 O 5.5294789096 0.3679214923 -1.0074693705 N 0.5726366619 -1.9405631536 1.7030016031 N 5.4908585189 -1.6550881519 -0.0446085409 C 0.9732369825 0.5157440472 1.1009333129 C -1.1868940939 1.5820105628 0.2341292405 C -0.4813194380 0.9137717078 1.4281754040 C 1.5218847208 1.3255081813 -0.0796478289 C 1.1748607779 -0.9925564780 0.8052285781 C -2.7215014042 1.6165429399 0.3499184696 C -0.7348120547 0.9454029430 -1.0539547511 C 0.6537035687 1.0033513578 -1.3310733414 C 2.9465887781 0.9222480094 -0.3929026796 C -3.3024954747 0.2557738763 0.0584642576 C 2.6745605855 -1.2801553311 0.6607354259 C -1.5436749977 0.0169348922 -1.7264347945 C 3.4862454682 -0.2961908863 -0.0311035104 C -3.3015204283 2.6220076657 -0.6488421642 C -2.7725091257 -0.4441143545 -1.0328499339 C -4.3714416241 -0.2635162138 0.7706704772 C -0.7169741795 -2.4850014149 1.3447728487 C 0.7204851015 -1.6761682058 3.1135870081 C -3.3581534815 -1.6650565738 -1.4193951940 C 4.8960418644 -0.5233281962 -0.3809858666 C -4.9169161082 -1.4882268841 0.3965936855 C -4.4262449141 -2.1864760917 -0.6890398916 H 1.5786468969 0.7607094373 1.9813203648 H -0.8836760440 2.6326434594 0.2306771684 H -1.0368295658 0.0044469077 1.6732049507 H 0.7617549450 -1.2078437762 -0.1875470181 H -3.0543728165 2.3682841209 -1.6781177961 H -2.9048810007 3.6215491552 -0.4511541778 H -4.3886425255 2.6608903574 -0.5649437106 H -1.3563684163 1.9869691660 2.7595050469 H 1.6635628055 3.2324926230 -0.4973648881 H -3.0796363521 2.9590787843 1.7153374697 H -4.7943399351 0.2713096746 1.6083407363 H -1.5810057888 -1.8621906113 1.6133078081 H -0.7639158720 -2.6701719511 0.2712692325 H -0.8574552526 -3.4471804668 1.8438604338 H 0.5405592230 -2.5926771905 3.6797029032 H 1.7352675399 -1.3525059879 3.3466682240 H 0.0329841188 -0.9160608187 3.5087115681 H 4.5772376014 1.3986839632 -1.1518070579 H -5.7473717118 -1.8964005198 0.9584185335 H -4.8624630183 -3.1326750279 -0.9839723988 H 4.9817112417 -2.3550978715 0.4751207324 H 6.4595585932 -1.8007145734 -0.2832687535 H -2.1605433082 -1.7739045165 -2.8479240864 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction oxytetracycline CONF29 water -1 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=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 oxytetracycline CONF29 water -1 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point oxytetracycline CONF29 water -1 1