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:-.1369,.0964,-.4707;.7696,.012,-1.449;.2171,.475,-2.717;-1.2837,.4263,-2.4467;-1.3191,.4492,-.9929;2.1934,-.0713,-1.2346;-2.5554,.4477,-.2548;.1015,-.167,1.4969;-.7089,-.2359,3.4805;.5006,-.3075,3.7752;1.1593,1.9606,1.5482;1.6561,-1.012,1.8591;-1.1015,-2.2214,1.2901;.5643,1.5032,-2.9287;.526,-.1734,-3.5499;-1.7426,-.5056,-2.8263;-1.8285,1.2806,-2.8753;2.5531,.7931,-.6534;2.4405,-.9936,-.6894;2.6975,-.1043,-2.2094;-3.2841,1.0915,-.7678;-2.9594,-.5698,-.1308;-2.3899,.8751,.7466;2.6043,-.4508,1.9453;1.6895,-2.1018,2.0344;-1.7732,-.1828,3.6657;1.4105,-.3136,4.3548;/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_nebtsh_5_freq HFTyp RHF Charge 0 Mult 1 NEL 126 Dim 277 ENuc 1238.6212866683 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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