%chk=run2-2ch3cn2f3f.chk %mem=1500MB %nprocshared=4 #p b3lyp/gen nosymm opt freq scrf(solvent=acetonitrile) pseudo=cards scf=(tight,maxcycles=200) Ruthenium II bis trans acetonitrile F trans to dinitrogen 0 1 N -1.06513000 0.07498300 3.02298200 N -0.73550100 0.02024300 4.13365200 H 0.91043000 4.61527500 1.00530700 Ru -1.60130800 0.16381000 1.22300400 F 0.19537600 -0.56080500 0.59428500 F -3.42840100 0.89329900 1.75026700 F -2.16978900 0.25640800 -0.67988500 N -2.33794300 -1.65724500 1.25004600 C -2.80660100 -2.72695000 1.18626800 C -3.40902800 -4.05202400 1.06678200 H -3.04476100 -4.71995100 1.85784700 H -4.50218700 -3.98866200 1.14423300 H -3.15788200 -4.49864400 0.09625000 N -0.91707400 1.99270300 1.00734800 C -0.52357900 3.07348200 0.79497400 C -0.03666200 4.41561300 0.48762500 H 0.13360400 4.51765300 -0.59173200 H -0.76606200 5.17625100 0.79470300 C H N F 0 lanl2dz **** Ru 0 S 2 1.00 16.000000000 -0.20634002919 13.910581694 0.33550437725 S 1 1.00 4.7967971407 1.0000000 S 1 1.00 1.1555425594 1.0000000 S 1 1.00 0.52455741182 1.0000000 S 1 1.00 0.10734572646 1.0000000 S 1 1.00 0.39432760192E-01 1.0000000 P 4 1.00 11.187208671 0.53225073263E-01 6.2477688734 -0.22731662050 1.6279472859 0.47869486056 0.79326493538 0.50213311567 P 1 1.00 0.36707276865 1.0000000 P 1 1.00 0.11500000000 1.0000000 P 1 1.00 0.37000000000E-01 1.0000000 D 3 1.00 5.7341846619 -0.35266111560E-01 2.2483686294 0.21802502222 0.98376978359 0.44709565013 D 1 1.00 0.40379445583 1.0000000 D 1 1.00 0.14978618173 1.0000000 F 1 1.00 0.9431400 1.0000000 **** RU 0 RU-ECP 3 28 f-ul potential 2 2 11.3600000 -28.34061627 2 5.6800000 -4.94462923 s-ul potential 4 2 11.1052693 209.82297122 2 5.4147454 30.65472642 2 11.3600000 28.34061627 2 5.6800000 4.94462923 p-ul potential 4 2 9.7712707 146.33618228 2 5.0739908 24.12787723 2 11.3600000 28.34061627 2 5.6800000 4.94462923 d-ul potential 4 2 7.6714231 67.51589667 2 4.1365647 9.87010415 2 11.3600000 28.34061627 2 5.6800000 4.94462923