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:-2.2136,1.3156,-.8247;-2.2897,-.1375,-.4582;-1.0947,-.6709,-.1952;-.9365,-1.9485,.2235;-2.0733,-2.7765,.2806;-3.3168,-2.2472,-.0321;-3.4485,-.8994,-.3886;.4035,-2.2642,.6999;1.6755,-1.3247,-.2092;-4.4224,-.4564,-.6006;-1.9673,-3.8165,.5928;-4.2042,-2.8832,.0201;-.9059,3.318,-.6202;-1.6248,2.1626,1.3606;.5926,-3.3131,.9611;-3.1976,1.8091,-.7124;-1.9093,1.3889,-1.8812;2.0443,-2.135,-1.8058;3.2007,-1.5858,.7606;2.8115,-1.5541,-2.3394;2.391,-3.1704,-1.6665;1.1272,-2.1293,-2.411;4.0287,-1.0317,.2953;3.0379,-1.188,1.7715;3.4639,-2.6525,.8253;-2.5868,2.7083,1.4096;-1.7094,1.1771,1.8354;-.8624,2.7226,1.9163;-1.8147,3.9508,-.6358;-.1305,3.826,-.033;-.5316,3.1834,-1.6428;2.0097,1.7279,-.1161;2.9414,2.4196,-.1447;.5572,.6203,-.1241;.552,.84,-1.706;.308,-.0418,2.0111;1.0579,.1982,2.565;.4103,-1.3137,1.6472;-1.1815,2.0102,-.0276;/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_degsm_freq HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 378 ENuc 1828.1612583078 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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