%nproc=16 %mem=60000mb %chk=C027_bis.chk #P M06L/DEF2SVP/W06 EMPIRICALDISPERSION(gd3) SCRF(smd, solvent=TetraHydroFuran) OPT FREQ INT(ultrafine) SCF(tight) C27_bis 0 1 Ru 11.8207990000 9.5762870000 4.6725000000 Cl 13.8972110000 10.3912730000 5.9526170000 Cl 9.8455170000 8.1325210000 4.1308680000 P 12.9740010000 7.7559900000 3.5833800000 N 12.0176360000 8.0932730000 6.3872080000 P 10.7385660000 10.8272410000 6.3805910000 C 11.1686810000 9.8200500000 7.8764440000 C 13.0757270000 6.4782640000 4.9257260000 H 13.0646160000 5.4587530000 4.5140090000 H 14.0767860000 6.6086390000 5.3660560000 C 12.0347550000 6.6803860000 5.9958100000 H 11.0290490000 6.4140280000 5.6424340000 H 12.2596230000 6.0444040000 6.8711380000 C 11.1185560000 8.3544040000 7.5145200000 H 11.4001410000 7.7314560000 8.3830420000 H 10.1059550000 8.0377610000 7.2181990000 H 12.9636940000 8.3615460000 6.6827870000 H 12.1964990000 10.0891470000 8.1650480000 H 10.5055610000 10.0500210000 8.7231460000 C 12.0505290000 6.9946180000 2.1996820000 C 11.4489250000 5.7337020000 2.2606980000 C 11.8788990000 7.7689020000 1.0448300000 C 10.6934060000 5.2587380000 1.1882600000 C 11.1309740000 7.2933450000 -0.0294840000 C 10.5297020000 6.0358430000 0.0418220000 H 11.5430720000 5.1154320000 3.1567850000 H 12.3426170000 8.7583910000 0.9858700000 H 10.2214010000 4.2751760000 1.2549120000 H 11.0104290000 7.9133310000 -0.9222490000 H 9.9325560000 5.6629690000 -0.7939870000 C 14.7225330000 7.6251760000 2.9942370000 C 15.7477210000 7.9179890000 3.9100420000 C 15.0789550000 7.2583350000 1.6905000000 C 17.0852920000 7.8446070000 3.5332400000 C 16.4217760000 7.1871680000 1.3126810000 C 17.4287210000 7.4797930000 2.2297470000 H 15.4918340000 8.2485640000 4.9218490000 H 14.3100530000 7.0155820000 0.9537480000 H 17.8653640000 8.0826100000 4.2608750000 H 16.6775080000 6.8941960000 0.2911790000 H 18.4786750000 7.4235020000 1.9321400000 C 11.3454980000 12.5103410000 6.7677130000 C 11.2804180000 13.4826110000 5.7606740000 C 11.8277440000 12.8794060000 8.0300490000 C 11.6832850000 14.7934250000 6.0065280000 C 12.2419150000 14.1891640000 8.2737220000 C 12.1688970000 15.1496510000 7.2650660000 H 10.9214650000 13.2019320000 4.7650970000 H 11.8820560000 12.1473830000 8.8393620000 H 11.6264320000 15.5374810000 5.2077540000 H 12.6219890000 14.4602950000 9.2619160000 H 12.4925590000 16.1752270000 7.4589520000 C 8.9202220000 11.0363740000 6.6742220000 C 8.0828480000 9.9116570000 6.5818120000 C 8.3422220000 12.2697820000 7.0076860000 C 6.7159290000 10.0167890000 6.8297450000 C 6.9706920000 12.3741170000 7.2461590000 C 6.1524800000 11.2493190000 7.1621990000 H 8.4969710000 8.9523410000 6.2619940000 H 8.9585370000 13.1685560000 7.0858820000 H 6.0842280000 9.1284850000 6.7479800000 H 6.5429930000 13.3467330000 7.5029770000 H 5.0791480000 11.3328100000 7.3501320000 N 10.5877530000 10.8237830000 1.9479730000 C 11.6568160000 10.8025000000 2.8491510000 C 11.0281870000 11.0672450000 0.6611930000 C 12.3456270000 11.3385050000 0.7246900000 N 12.7200090000 11.2432610000 2.0505800000 C 9.0983510000 11.0179590000 2.1454900000 C 14.0154150000 11.8824950000 2.4924540000 C 8.7408760000 11.1836220000 3.6014720000 H 8.9629440000 10.2847080000 4.1739380000 H 9.2723100000 12.0376650000 4.0449830000 H 7.6631010000 11.3877980000 3.6820400000 C 8.7150840000 12.3316200000 1.4493960000 H 7.6696340000 12.5710900000 1.6887590000 H 9.3377310000 13.1656100000 1.8069390000 H 8.7917740000 12.2922340000 0.3552400000 C 8.3493650000 9.8568290000 1.5060430000 H 7.2657020000 10.0158710000 1.6042220000 H 8.5687340000 9.7749290000 0.4309370000 H 8.6044270000 8.9062760000 1.9905680000 C 14.5867530000 12.7344270000 1.3606220000 H 15.4621050000 13.2683340000 1.7548690000 H 14.9387490000 12.1406720000 0.5057090000 H 13.8773990000 13.4914950000 0.9971050000 C 15.0315280000 10.8166510000 2.8393370000 H 14.6631530000 10.1816300000 3.6451360000 H 15.2561290000 10.1964750000 1.9582460000 H 15.9714910000 11.2771260000 3.1779470000 C 13.6971060000 12.8161180000 3.6495680000 H 13.2012130000 12.2876730000 4.4678290000 H 14.6219720000 13.2593150000 4.0465290000 H 13.0472200000 13.6358430000 3.3059330000 H 13.0340290000 11.5884690000 -0.0728330000 H 10.3654090000 11.0517560000 -0.1970930000