Orca 5.0.4 RELEASE 1 2 3 4 5 7s4p1d 7s4p1d 7s6p5d1f 10s7p1d 4s1p 3s2p1d 3s2p1d 6s3p2d1f 4s3p1d 2s1p 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 39 40 41 42 C C C C C C C C N Pt C C P H H H H H H H H C C H C C H H H H H H H H H H H H H H H H H 1 1 1 1 1 1 1 1 2 3 1 1 4 5 5 5 5 5 5 5 5 1 1 5 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 1 Pt ECP Def2-ECP 9 Pt 1 408.20826099999994 AuxInfo=1/0/N:25,26,22,23,1,2,6,7,8,4,12,3,5,9,13;11;10;30;43/E:(1,2)(3,4);;;;/CRV:5.3,6.3,7.3,10.2,12.3,13.3;1.3;;;/rA:43nC3C3C3C3C3C3CCNPtCCP4HHHHHHHHCCHCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s4;s10;s5;s10s12;s2;s6;s1;s12;s12;s7;s7;s8;s13;s13;s8;s9;s9;s11;s11;s11;s10;s25;s25;s25;s26;s26;s26;s23;s23;s23;s22;s22;s22;s10;/rC:-.7968,3.7836,-.3732;.5073,3.2985,-.3597;.7781,1.9317,-.5179;-.2791,1.0236,-.7282;-1.6013,1.5245,-.6515;-1.8572,2.8882,-.4893;2.1848,1.4441,-.2897;2.28,.602,.9858;1.8799,-.7893,.8024;-.0569,-1.0547,-1.0237;1.2914,-.7682,-2.6075;-2.7276,.52,-.6623;-2.0511,-.9628,.2034;1.3395,3.9924,-.2045;-2.8886,3.2506,-.446;-.988,4.8533,-.2573;-2.9714,.1928,-1.6883;-3.6497,.9024,-.1946;2.5514,.8532,-1.1413;2.8602,2.3075,-.1882;3.3123,.6412,1.3946;-3.3136,-2.2702,.0124;-2.1767,-.5023,1.9697;1.6255,1.0524,1.7476;2.976,-1.5755,.2687;1.3993,-1.3757,2.0367;1.4199,.2995,-2.8348;2.2741,-1.216,-2.3901;.9123,-1.2562,-3.5184;-.6766,-2.1082,-1.9967;2.6335,-2.5931,.0356;3.3502,-1.1286,-.6609;3.8208,-1.6339,.9879;1.0595,-2.4049,1.852;2.1842,-1.4032,2.8232;.5495,-.7963,2.4197;-3.2187,-.2791,2.2466;-1.7998,-1.3182,2.6024;-1.56,.393,2.1347;-4.2977,-1.9402,.379;-3.3922,-2.5362,-1.0515;-3.0026,-3.1666,.5684;.116,-2.6752,-1.1953;/R:/0/N:25,26,22,23,11,1,2,6,7,8,12,3,5,4,9,13,10/E:(1,2)(3,4)/CRV:6.3,7.3,8.3,12.3,13.3,14.3,16.4,17.5 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 1161 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-23_nebtsh_noew_freq HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 390 ENuc 1706.4665504140 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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