%nproc=8 %Mem=24000MB #p SCRF(SMD,Solvent=acetone) B3LYP/genecp EmpiricalDispersion=GD3 nosymm scf(maxcyc=400,XQC) Ru(bpy)3 2 3 N -0.66150600 -1.68671700 -1.01922900 N 1.81047500 0.28924300 -1.04216400 N -1.18891500 1.40374800 -0.99714000 C -0.01165200 -2.27984000 -2.04892600 H 0.90410200 -1.79741700 -2.37329500 C -0.47920500 -3.41985100 -2.66916400 H 0.06966300 -3.84937000 -3.50036500 C -1.68860800 -4.00303600 -2.19006200 H -2.08260800 -4.90277200 -2.65460800 C -2.35126400 -3.42693200 -1.13161700 H -3.26584200 -3.87183000 -0.75378400 C -1.84043300 -2.24778600 -0.51571400 C -2.42241100 -1.57813300 0.59136000 C -2.22285700 0.26526300 2.09354800 H -1.63447100 1.12441500 2.39816800 C -3.39896000 -0.06001100 2.73678700 C -4.12344500 -1.20192200 2.28586400 H -5.05507100 -1.48299300 2.76917300 C -3.64232300 -1.94264000 1.23166700 H -4.19237000 -2.80667600 0.87498200 C 1.95758500 1.13264200 -2.07869800 H 1.07122700 1.67093900 -2.39534000 C 3.18093200 1.30651000 -2.71825500 H 3.25698000 1.99486100 -3.55335100 C 4.28380500 0.58342500 -2.26143900 H 5.25414800 0.69562200 -2.73558700 C 4.13121700 -0.28937600 -1.18527800 H 4.98079600 -0.85581200 -0.82283300 C 2.87581500 -0.42398600 -0.58527200 C 2.59138000 -1.31905600 0.55234700 C 3.54166400 -2.13721500 1.16848500 H 4.57006400 -2.13931200 0.82890200 C 3.15654800 -2.95630200 2.22885600 H 3.88854500 -3.59461800 2.71435800 C 1.82693700 -2.94828400 2.65249300 C 0.92433600 -2.11380300 2.00186800 H -0.11942900 -2.06853200 2.28907100 C -2.02257300 1.10057900 -2.00812300 H -2.06434700 0.05879300 -2.30175000 C -2.78540800 2.07241400 -2.64716100 H -3.44216000 1.78789100 -3.46234600 C -2.68294100 3.39544600 -2.21552800 H -3.26494100 4.17956300 -2.69019200 C -1.82394100 3.70670700 -1.16239000 H -1.73908100 4.72994000 -0.81683100 C -1.07764900 2.68968900 -0.56124800 C -0.13892800 2.89986700 0.55783000 C 1.36119200 1.85573700 2.02643700 H 1.82571200 0.92700400 2.33763700 C 1.65074500 3.06138500 2.65766600 C 1.01842900 4.22128300 2.20724500 H 1.22192900 5.17981600 2.67505000 C 0.11707700 4.14113300 1.14674800 H -0.37962600 5.03452400 0.78787300 H 2.35751400 3.08068800 3.48064200 H 1.48544600 -3.57331400 3.47078500 H -3.74985400 0.54640900 3.56489100 Ru -0.00925800 -0.01293300 -0.00280100 N 0.48691200 1.77902200 1.00853300 N 1.30075100 -1.31714200 0.98534500 N -1.72476900 -0.46268200 1.06652300 Ru 0 S 1 1.00 2.5650000 1.0000000 S 1 1.00 1.5080000 1.0000000 S 1 1.00 0.5129000 1.0000000 S 1 1.00 0.1362000 1.0000000 S 1 1.00 0.0417000 1.0000000 P 1 1.00 4.8590000 1.0000000 P 1 1.00 1.2190000 1.0000000 P 1 1.00 0.4413000 1.0000000 P 1 1.00 0.0830000 1.0000000 P 1 1.00 0.0250000 1.0000000 D 2 1.00 4.1950000 0.0485729 1.3770000 0.5105223 D 1 1.00 0.4828000 1.0000000 D 1 1.00 0.1501000 1.0000000 F 1 1.00 1.2350000 1.0000000 **** -C -H -N -O 6-311++G** **** RU 0 RU-ECP 3 28 f-ul potential 5 0 554.3796303 -0.0515270 1 155.1066871 -20.1816536 2 48.4976263 -105.9966915 2 14.7701594 -42.2166788 2 5.2077363 -3.7675024 s-ul potential 5 0 66.7118060 2.9578344 1 77.3503632 25.3748707 2 18.3571445 536.1262372 2 11.8404727 -651.2057221 2 8.1179479 381.3816943 p-ul potential 5 0 54.9937915 4.9651557 1 13.9399212 23.8861501 2 15.2118246 464.4631344 2 10.5460691 -714.4451788 2 7.5539486 377.5503594 d-ul potential 4 0 60.3444595 3.0352988 1 45.2100305 23.2901723 2 19.1190074 146.0926620 2 4.2712090 28.9129770