Orca 5.0.4 RELEASE 1 2 3 4 5 7s4p1d 7s4p1d 7s4p1d 7s6p5d1f 4s1p 3s2p1d 3s2p1d 3s2p1d 6s3p2d1f 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 C N N C C B N N C C C Pt N N C C C H H H H H H H H H H H H C H H H 1 2 2 1 1 3 2 2 1 1 1 4 2 2 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 1 5 5 5 1 Pt ECP Def2-ECP 11 Pt 1 410.0362 AuxInfo=1/0/N:5,10,16,1,9,15,4,11,17,6,2,8,14,3,7,13;30;12;29/E:(1,2,3)(4,5,6)(7,8,9)(11,12,13)(14,15,16);;;/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,11-1,12-1,13.2;;;/rA:33nC3NNC3C3B4NNC3C3C3PtNN2C3C3C3HHHHHHHHHHHHC5HH2H/rB:s1;s2;s3;s1s4;s3;s6;s7;s8;s9;s7s10;s2s8;s6;s13;s14;s15;s13s16;s15;s17;s16;s6;s11;s4;s10;s5;s9;s1;;s12;s12s28;s30;s12s30;s30;/rC:-.2577,3.2024,.4431;-.2257,1.8772,.2951;.904,1.4245,.8567;1.5977,2.4583,1.3628;.8889,3.6265,1.123;1.3402,-.0597,.7925;.2065,-.9371,1.3726;-1.0512,-.8693,.923;-1.7712,-1.7602,1.6037;-.9545,-2.4353,2.52;.2994,-1.8721,2.3353;-1.6118,.601,-.5662;1.6192,-.4436,-.6618;.6806,-.2573,-1.594;1.1919,-.6841,-2.7416;2.5029,-1.1641,-2.5541;2.7329,-.9873,-1.2002;.6049,-.6267,-3.6581;3.6032,-1.2052,-.5848;3.1838,-1.5737,-3.296;2.3386,-.2094,1.4665;1.2518,-2.0702,2.8211;2.5519,2.2887,1.8556;-1.2376,-3.2152,3.2214;1.1619,4.64,1.4029;-2.8379,-1.8673,1.4156;-1.1009,3.7722,.0605;-2.3097,-.8851,-2.3717;-2.0088,1.7114,-1.5795;-3.0074,-.7155,-1.5377;-3.1577,-1.6525,-.9865;-3.1677,.2759,-.5629;-3.9604,-.3872,-1.9766;/R:/0/N:16,5,10,15,17,4,11,1,9,30,6,14,13,3,7,2,8,12,32/E:(2,3)(6,7)(8,9)(14,15)(16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.5,11.4,12.2,18.5,19.2 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 1087 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-25_nebtsh_cc_freq HFTyp RHF Charge 0 Mult 1 NEL 140 Dim 345 ENuc 1553.5441362235 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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