%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Dimpropyridaz CONF37 water 0 1 O 1.8981439073 -2.7220357813 -1.1393935229 N -2.0188133782 -0.7668284126 -0.3602908684 N -1.9402341146 -1.1063965976 -1.6513079161 N 2.2780014388 -0.9844682893 0.2603054271 N 2.0981323159 2.1818599586 2.0872698287 N 1.5876096357 3.0085793230 1.1993934219 C -3.2580392920 -0.1866588548 0.1466496689 C -3.5217791600 1.1676040953 -0.5320458246 C -4.4008413508 -1.1798647472 0.0057733944 C -0.8511147385 -0.9046924009 0.2920093085 C -4.7323079754 1.8510487078 0.0941054492 C -2.3030754455 2.0814668974 -0.4495937874 C 0.0511798798 -1.3760810573 -0.6538644097 C -0.7001609213 -1.4917652600 -1.8366069417 C -0.6930246035 -0.6371506961 1.7438521126 C 1.4642408805 -1.7448273038 -0.5435609334 C 3.6374519388 -1.4609054345 0.5425357982 C 2.0142548856 0.3661583647 0.5275768046 C 4.6710815274 -0.8975632724 -0.4139518349 C 1.5082685314 1.2416779139 -0.4097802974 C 2.3014313138 0.9165554642 1.7816141653 C 1.3004953440 2.5535053061 -0.0068571872 H -3.0887910834 0.0003905493 1.2087794656 H -3.7425272370 0.9770058730 -1.5874788855 H -4.1342511980 -2.1431161784 0.4407881851 H -5.2830533240 -0.8216620578 0.5326672613 H -4.6729900011 -1.3366938113 -1.0380612834 H -5.6514073275 1.2812784805 -0.0403809914 H -4.8922397489 2.8298301296 -0.3598864087 H -4.5870678143 2.0055696416 1.1659386537 H -2.5271963453 3.0524734584 -0.8935148378 H -1.4407120120 1.6797397630 -0.9824756119 H -2.0067513399 2.2560603405 0.5879672313 H -0.3637036303 -1.8221045713 -2.8077422705 H 0.2069853953 -1.1127825875 2.1242704675 H -0.6275794742 0.4318971549 1.9535674099 H -1.5321404979 -1.0351381623 2.3141166743 H 3.8872798595 -1.1953066761 1.5690826162 H 3.6264824955 -2.5471109721 0.5051607280 H 4.7389797257 0.1884302502 -0.3374577101 H 5.6521700675 -1.3072354033 -0.1733729369 H 4.4430464807 -1.1553233602 -1.4481112130 H 1.2814530261 0.9436450992 -1.4239113191 H 2.7057721780 0.3083917840 2.5803551098 H 0.8967995578 3.2789078563 -0.7008268267 --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 Dimpropyridaz CONF37 water 0 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 Dimpropyridaz CONF37 water 0 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 Dimpropyridaz CONF37 water 0 1