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:-1.96,1.4242,-.8402;-2.0372,-.0293,-.4752;-.8427,-.5633,-.2111;-.6854,-1.8415,.2064;-1.8226,-2.669,.2615;-3.0655,-2.139,-.0521;-3.1963,-.7909,-.4076;.6542,-2.1581,.6836;1.9265,-1.2183,-.225;-4.1698,-.3474,-.6204;-1.7173,-3.7094,.5728;-3.9532,-2.7748,-.0015;-.6522,3.4261,-.6307;-1.3744,2.2676,1.3472;.8427,-3.2073,.9436;-2.9439,1.918,-.7291;-1.6536,1.4983,-1.896;2.2917,-2.0265,-1.8236;3.4529,-1.4824,.742;3.0584,-1.4457,-2.3579;2.6377,-3.0624,-1.6865;1.3734,-2.0192,-2.427;4.2794,-.924,.2792;3.2903,-1.0907,1.7552;3.7182,-2.549,.8003;-2.3359,2.8142,1.3957;-1.4607,1.2814,1.82;-.6122,2.8258,1.9052;-1.561,4.0591,-.6468;.1223,3.933,-.0415;-.2763,3.293,-1.6529;2.2624,1.8343,-.1239;3.1944,2.5258,-.1483;.8096,.7273,-.1366;.807,.9492,-1.7183;.5591,.0627,1.9975;1.3101,.3006,2.5508;.6607,-1.2088,1.6317;-.929,2.1175,-.0405;/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_ieip_freq HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 378 ENuc 1828.1909159398 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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