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:-.6477,4.0115,-.0163;.6538,3.5194,-.0033;.9159,2.1499,-.1497;-.1473,1.2459,-.3483;-1.4664,1.7546,-.2699;-1.7134,3.1214,-.1202;2.3202,1.6565,.0809;2.4078,.8212,1.361;1.9992,-.5686,1.1869;.0633,-.8335,-.6419;1.4137,-.5547,-2.2254;-2.5997,.758,-.2747;-1.9341,-.7368,.5782;1.4907,4.2103,.1403;-2.7423,3.4914,-.0809;-.8329,5.0832,.0904;-2.8532,.4379,-1.3007;-3.5159,1.1457,.2004;2.6863,1.0597,-.7671;2.9996,2.5171,.179;3.4391,.8578,1.7724;-3.2047,-2.0329,.3636;-2.0658,-.2993,2.3498;1.7534,1.2802,2.1176;3.09,-1.3662,.659;1.5141,-1.1417,2.4255;1.5474,.5119,-2.4539;2.3943,-1.0071,-2.0072;1.0324,-1.0421,-3.1354;-.5604,-1.8832,-1.616;2.7399,-2.382,.4293;3.4693,-.9256,-.2715;3.9326,-1.429,1.3806;1.1632,-2.1686,2.2479;2.2998,-1.172,3.2111;.6705,-.5509,2.8058;-3.1092,-.0864,2.629;-1.6843,-1.1207,2.9723;-1.4549,.5973,2.528;-4.1895,-1.6969,.7233;-3.2758,-2.2884,-.7033;-2.9076,-2.937,.9144;.23,-2.4544,-.8146;/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_dneb_freq HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 390 ENuc 1705.9716678375 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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