%mem=24000MB %nprocshared=12 #p freq=noraman opt b97d/genecp nosymm scf=xqc scrf=(smd,solvent=water) prova 0 1 C 57.21259700 -5.30474400 -22.98486300 C 57.92710800 -4.08677800 -23.02247100 C 57.97830500 -6.48632100 -23.08796000 C 59.31959900 -4.09397700 -23.11415000 H 57.43340300 -3.11335900 -22.99754000 C 59.37481900 -6.41522300 -23.18290800 H 57.52870800 -7.48042300 -23.07130100 N 60.04731800 -5.23697300 -23.16769200 H 59.88426300 -3.16693300 -23.14039100 H 59.99710500 -7.30528400 -23.25937600 N 64.25339700 -5.18288700 -23.16452200 C 64.94015900 -6.09873900 -23.89214400 C 64.96201000 -4.28828000 -22.43374100 C 66.34107300 -6.13361700 -23.92296700 H 64.32681200 -6.80153100 -24.45318700 C 66.35697100 -4.26903300 -22.40929900 H 64.37438500 -3.58020600 -21.85662300 C 67.09354900 -5.20385400 -23.17187600 H 66.80547600 -6.88914900 -24.55844000 H 66.83127900 -3.52658600 -21.76494400 Ru 62.15529400 -5.18614000 -23.16599200 O 62.22637500 -7.19946100 -22.69865100 O 62.30403600 -8.84287200 -21.14276500 O 62.16787500 -5.93483900 -25.07812500 O 62.24860500 -5.53346200 -27.30523900 C 62.25286800 -7.64498000 -21.44696200 C 62.19485700 -6.56492700 -20.43324800 C 62.18024900 -6.81304800 -19.13740700 C 62.07401800 -4.53049300 -18.71511800 C 62.08687500 -4.27508600 -20.01651500 C 62.05047900 -3.02525500 -20.63101100 C 62.00601200 -1.85055200 -20.01475200 C 62.00536700 -0.71702900 -20.72872500 C 62.05710100 -0.75257200 -22.06725300 C 62.10024000 -1.91383300 -22.70545500 C 62.14615500 -2.08951600 -24.08880600 C 62.17196900 -1.14197700 -25.01509000 C 62.20940000 -1.45667700 -26.31754900 C 62.22042900 -2.73990700 -26.69789300 C 62.19529100 -3.69150200 -25.78433900 C 62.20502100 -5.12996600 -26.13760200 H 62.21655400 -7.85244000 -18.77051800 H 62.02517600 -3.71514300 -17.97538300 H 61.97751100 -1.77897100 -18.91555800 H 61.97014200 0.25377800 -20.20692200 H 62.06260400 0.19612200 -22.62131500 H 62.16246400 -0.07965200 -24.73371000 H 62.23026700 -0.65810000 -27.07861500 H 62.25022900 -2.99920000 -27.76941100 C 62.12013500 -5.79471900 -18.26962600 H 62.10792900 -5.99779900 -17.18472700 N 62.16076500 -3.41156500 -24.50120600 N 62.07336400 -3.04939400 -21.98060200 N 62.15053800 -5.34018700 -20.89657400 C 58.67174200 2.50166100 -24.42179800 C 59.38823500 2.37851500 -25.54403000 C 58.68678600 2.20543200 -26.84767600 C 59.40738600 2.07199500 -28.01323000 C 61.35459700 2.55764700 -24.33663000 C 62.69234500 2.56915500 -24.29011400 C 63.40259700 2.42750300 -25.41299200 C 62.76852500 2.28073200 -26.58474100 C 61.44336600 2.26951300 -26.63081900 C 60.72682200 2.40499000 -25.50613900 C 60.77516400 2.09371500 -27.94950200 C 63.32278200 2.70102400 -23.11910700 C 61.27207800 2.81519400 -22.04220000 C 60.64193600 2.67901200 -23.21252100 C 59.30395400 2.64930900 -23.25532500 C 62.61034600 2.82602400 -21.99557600 H 56.14770658 -5.33042053 -22.88362516 H 68.16351588 -5.20696093 -23.17970106 H 61.35860975 1.98526386 -28.83985553 H 58.90770630 1.95345761 -28.95193607 H 57.61741256 2.18476670 -26.87789832 H 57.60254582 2.48206206 -24.45834115 H 58.73945337 2.74425801 -22.35132073 H 60.70589562 2.91586211 -21.13986778 H 63.11057284 2.93507790 -21.05601208 H 64.39210532 2.70647695 -23.08145208 H 64.47198419 2.43121584 -25.37697452 H 63.33396846 2.17217773 -27.48662218 Ru 0 S 3 1.00 2.5650000 -1.0431056 1.5080000 1.3314786 0.5129000 0.5613065 S 4 1.00 2.5650000 0.8770128 1.5080000 -1.2634660 0.5129000 -0.8384987 0.1362000 1.0637773 S 1 1.00 0.0417000 1.0000000 P 3 1.00 4.8590000 -0.0945755 1.2190000 0.7434798 0.4413000 0.3668144 P 2 1.00 0.5725000 -0.0880864 0.0830000 1.0283970 P 1 1.00 0.0250000 1.0000000 D 3 1.00 4.1950000 0.0485729 1.3770000 0.5105223 0.4828000 0.5730028 D 1 1.00 0.1501000 1.0000000 **** -N -O -C -H 0 6-31+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