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:-1.9608,1.422,-.8419;-2.0375,-.0307,-.4736;-.8428,-.5639,-.2093;-.685,-1.8411,.211;-1.8221,-2.6687,.2689;-3.0654,-2.1395,-.0449;-3.1966,-.7921,-.4033;.655,-2.1566,.6879;1.9265,-1.2186,-.2238;-4.1703,-.3492,-.6163;-1.7165,-3.7083,.5825;-3.9529,-2.7752,.008;-.6531,3.4246,-.6379;-1.3737,2.2705,1.3432;.8437,-3.2051,.9501;-2.9447,1.9159,-.7312;-1.6553,1.4938,-1.8981;2.2905,-2.0303,-1.8208;3.4536,-1.4805,.7427;3.0568,-1.4506,-2.357;2.6366,-3.0659,-1.6817;1.3718,-2.0243,-2.4236;4.2798,-.9231,.2779;3.2917,-1.0866,1.7552;3.719,-2.5469,.8032;-2.3352,2.8171,1.3911;-1.4595,1.2853,1.8182;-.6111,2.83,1.8993;-1.5619,4.0574,-.6547;.1218,3.9329,-.0504;-.278,3.2892,-1.6601;2.262,1.8343,-.1298;3.1939,2.5259,-.1565;.8094,.727,-.1389;.8056,.9453,-1.721;.5604,.0672,1.9969;1.3116,.3065,2.5492;.6621,-1.2051,1.6338;-.9293,2.1172,-.0446;/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_nebtsh_4_freq HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 378 ENuc 1828.1911718736 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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