Orca 5.0.4 RELEASE 1 2 3 4 5 7s4p1d 7s4p1d 7s6p5d1f 10s7p1d 4s1p 3s2p1d 3s2p1d 5s3p2d1f 4s3p1d 2s1p 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C N C C N C C Ru C C Cl C Cl H H H H H H H H H H H H H H 1 2 1 1 2 1 1 3 1 1 4 1 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 1 Ru ECP Def2-ECP 7 Ru 1 296.07500000000005 AuxInfo=1/1/N:6,7,3,4,1,2,5;9,10;12;11;13;8/E:(1,2)(3,4)(6,7);(1,2);;;;/CRV:5.2;1.2,2.2;1.2;;;/rA:27nC3NCCNCCRuC3C3ClC3ClHHHHHHHHHHHHHH/rB:s1;s2;s3;s1s4;s2;s5;s1;s8;s8s9;s8;s8;s8;s3;s3;s4;s4;s6;s6;s6;s7;s7;s7;s12;s12;s9;s10;/rC:-.1336,.1309,-.4641;.7929,.0682,-1.4235;.2422,.4478,-2.7196;-1.2609,.3677,-2.4647;-1.319,.4289,-1.0129;2.2149,.0219,-1.1834;-2.5675,.4024,-.2967;.0851,-.1414,1.5062;-.7455,-.2783,3.4808;.4617,-.331,3.7867;1.1005,2.0018,1.6252;1.6491,-.9715,1.8586;-1.0683,-2.2191,1.2369;.5635,1.4723,-2.9828;.5788,-.2341,-3.5143;-1.6914,-.5855,-2.8241;-1.822,1.1952,-2.9241;2.5071,.8101,-.4721;2.5112,-.9586,-.7798;2.7398,.1736,-2.1357;-3.3022,1.0257,-.8265;-2.949,-.6239,-.1734;-2.4291,.8389,.7047;2.5879,-.3986,1.9684;1.6985,-2.0649,2.0057;-1.8129,-.2476,3.6523;1.3679,-.331,4.372;/R:/0/N:6,7,12,3,4,9,10,1,11,13,2,5,8/E:(1,2)(4,5)(6,7)(9,10)(11,12)/CRV:3.3,6.3,7.3,8.3 Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-29_idppts_freq HFTyp RHF Charge 0 Mult 1 NEL 126 Dim 277 ENuc 1238.3380298407 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. 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