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:43nC3C3C3C3C3C3CCN4PtCCP4HHHHHHHHCCHCCHHHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s3;s7;s8;s4s9;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:-.8129,3.8171,-.478;.4993,3.3508,-.4229;.7754,1.9815,-.5221;-.2664,1.0616,-.7225;-1.5933,1.539,-.6707;-1.8646,2.9064,-.5643;2.1582,1.4575,-.2276;2.134,.5057,.9704;1.7585,-.89,.6581;.067,-1.0194,-.9191;1.3778,-.8307,-2.5448;-2.6892,.5009,-.6185;-1.9577,-.933,.2973;1.3203,4.0597,-.2739;-2.8992,3.2614,-.5329;-1.0185,4.888,-.4059;-2.9549,.128,-1.6236;-3.6108,.8721,-.1414;2.5961,.9467,-1.0993;2.8294,2.2957,.0155;3.1216,.4867,1.4707;-3.1638,-2.2931,.1284;-2.143,-.4131,2.0449;1.4107,.8924,1.7035;2.9386,-1.608,.1705;1.2991,-1.5585,1.8749;1.42,.2178,-2.8763;2.3934,-1.1805,-2.3152;1.0173,-1.4419,-3.3836;-.9437,-1.1464,-2.0733;2.6475,-2.6062,-.1796;3.3949,-1.0687,-.6661;3.6901,-1.6972,.9777;1.0324,-2.5973,1.6402;2.0873,-1.5527,2.6527;.4131,-1.0472,2.2667;-3.196,-.1872,2.2738;-1.7925,-1.2037,2.7236;-1.5409,.4934,2.2042;-4.178,-1.9817,.4222;-3.167,-2.6293,-.918;-2.8465,-3.1391,.7551;.257,-2.6375,-1.0709;/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:6.3,7.3,8.3,12.3,13.3,14.3,15.4,16.4,17.6 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_nebts_freq HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 390 ENuc 1724.7275812286 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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