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:-.9565,3.7209,-.3857;.2792,3.0875,-.4688;.3918,1.6957,-.5822;-.7703,.8869,-.6296;-2.016,1.556,-.4987;-2.1091,2.9462,-.3836;1.7813,1.1096,-.6151;2.0616,.164,.549;3.1812,-.7227,.3163;-.8369,-1.2184,-.7931;.8459,-1.5696,-2.2088;-3.2703,.72,-.3974;-2.7037,-.8196,.4157;1.1941,3.687,-.4379;-3.0906,3.4188,-.2831;-1.017,4.8085,-.2992;-3.6578,.4289,-1.3894;-4.081,1.2265,.1507;1.9317,.5513,-1.5488;2.5108,1.9341,-.6237;2.184,.7525,1.4898;-4.0853,-2.0067,.3723;-2.5106,-.3885,2.175;1.1677,-.4672,.6933;4.4457,-.0438,.1988;3.2265,-1.7954,1.2749;.7251,-.7215,-2.8948;1.7785,-1.4938,-1.6306;.9116,-2.4747,-2.8371;-.1799,-2.531,-1.5546;5.2402,-.7674,-.0407;4.4164,.6949,-.6149;4.7434,.4897,1.1315;4.033,-2.5001,1.0184;3.4032,-1.4475,2.319;2.2745,-2.349,1.2624;-3.4678,-.0709,2.6157;-2.1201,-1.2557,2.7261;-1.7802,.4301,2.2435;-4.9835,-1.5894,.8527;-4.3094,-2.2544,-.6747;-3.7905,-2.9303,.8907;-.991,-2.8917,-.9032;/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-22_nebtsh_5_freq HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 390 ENuc 1632.4174257873 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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