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:-1.9608,1.4219,-.842;-2.0375,-.0308,-.4736;-.8427,-.564,-.2092;-.6849,-1.8412,.2112;-1.8219,-2.6688,.269;-3.0652,-2.1396,-.0449;-3.1965,-.7923,-.4034;.6551,-2.1565,.688;1.9266,-1.2185,-.2237;-4.1702,-.3494,-.6165;-1.7163,-3.7083,.5827;-3.9528,-2.7754,.008;-.6532,3.4245,-.6381;-1.3738,2.2705,1.343;.8439,-3.205,.9504;-2.9447,1.9158,-.7315;-1.6552,1.4937,-1.8982;2.2903,-2.0302,-1.8207;3.4538,-1.4804,.7426;3.0564,-1.4504,-2.3571;2.6366,-3.0657,-1.6817;1.3715,-2.0243,-2.4233;4.2798,-.9229,.2779;3.292,-1.0866,1.7552;3.7192,-2.5468,.8029;-2.3354,2.8171,1.3909;-1.4598,1.2853,1.8182;-.6113,2.83,1.8992;-1.5621,4.0573,-.655;.1216,3.9329,-.0505;-.278,3.2891,-1.6602;2.262,1.8344,-.1295;3.1938,2.5261,-.1563;.8094,.7271,-.1387;.8057,.9454,-1.7209;.5603,.0673,1.9971;1.3116,.3067,2.5494;.6621,-1.205,1.634;-.9294,2.1172,-.0447;/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_5_freq HFTyp RHF Charge 0 Mult 1 NEL 154 Dim 378 ENuc 1828.1916499227 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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