Orca 5.0.4 RELEASE 1 2 3 4 5 6 7s4p1d 7s4p1d 10s7p1d 4s1p 7s4p1d 7s6p5d1f 3s2p1d 3s2p1d 4s3p1d 2s1p 3s2p1d 5s3p2d1f 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 27 28 29 30 31 32 33 34 35 36 37 38 C C N C C C C C P H H H C C H H H C C H H H H H H H H H H H H C O Ru H O H H N 1 1 2 1 1 1 1 1 3 4 4 4 1 1 4 4 4 1 1 4 4 4 4 4 4 4 4 4 4 4 4 1 5 6 4 5 4 4 2 1 Ru ECP Def2-ECP 33 Ru 1 336.1843609999999 AuxInfo=1/0/N:13,14,18,19,6,7,5,1,2,4,8,3,39,36,9,38;32,33;34;35/E:(1,2)(3,4);;;/CRV:5.3,6.3,7.3,9.3,10.3,12-1,16.2;1.1,2.1;;/rA:39nCC3NC3C3C3C3CP4HHHCCHHHCCHHHHHHHHHHHHC2O1RuHO3HH2N4/rB:s1;s2;s3;s4;s5;s2s6;s4;s8;s7;s5;s6;;;s8;s1;s1;s9;s9;s18;s18;s18;s19;s19;s19;s14;s14;s14;s13;s13;s13;;s32;s3s9s32;s34;s34;s36;s8s36;s1s13s14s34;/rC:-1.9602,1.4219,-.8419;-2.0369,-.0308,-.4737;-.8423,-.5639,-.2086;-.6847,-1.8412,.2116;-1.8216,-2.6689,.2684;-3.0647,-2.1399,-.0463;-3.1959,-.7925,-.4045;.6551,-2.1564,.6893;1.9267,-1.2183,-.2223;-4.1695,-.3497,-.6183;-1.7161,-3.7086,.5819;-3.9522,-2.7758,.0058;-.653,3.4247,-.637;-1.3745,2.2704,1.3436;.8439,-3.2049,.9517;-2.9443,1.9157,-.7318;-1.654,1.4938,-1.8979;2.2893,-2.0297,-1.8198;3.4543,-1.4809,.7433;3.0556,-1.4502,-2.3562;2.6349,-3.0655,-1.6812;1.3703,-2.0229,-2.422;4.2796,-.9214,.2797;3.2921,-1.0897,1.7567;3.7209,-2.5472,.801;-2.3362,2.8167,1.391;-1.4604,1.2851,1.8186;-.6124,2.83,1.9002;-1.5619,4.0574,-.6542;.1216,3.933,-.0492;-.2774,3.2894,-1.659;2.2619,1.8352,-.133;3.1928,2.5276,-.1701;.8097,.7272,-.1371;.8067,.9449,-1.7193;.5598,.0673,1.9985;1.3114,.3058,2.5508;.6613,-1.205,1.6352;-.9293,2.1172,-.0439;/R:/0/N:13,14,18,19,6,7,5,1,32,2,4,8,3,39,33,36,9,34,38/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,9.2,10.3,11.3,14.4,15.1,16.3,17.4,19.2 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 1155 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-11_nebts_freq HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 378 ENuc 1828.1635778621 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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