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:-.9523,3.7227,-.3854;.2825,3.0879,-.4722;.3931,1.6959,-.5854;-.7701,.8884,-.6291;-2.0146,1.5588,-.494;-2.1057,2.9492,-.3789;1.7815,1.1076,-.6208;2.0613,.1619,.5434;3.1785,-.7277,.31;-.8396,-1.2168,-.7934;.8377,-1.5682,-2.2151;-3.2694,.7242,-.3876;-2.7012,-.8162,.423;1.1981,3.6863,-.4443;-3.0864,3.423,-.275;-1.0113,4.8103,-.2991;-3.6615,.4336,-1.378;-4.0772,1.2316,.164;1.9293,.5486,-1.5545;2.5125,1.9307,-.6309;2.1861,.7506,1.4837;-4.0844,-2.0016,.3848;-2.5002,-.3859,2.1815;1.1662,-.4672,.689;4.4446,-.052,.1921;3.2212,-1.8005,1.2686;.7165,-.7197,-2.9006;1.7714,-1.4942,-1.6386;.9011,-2.4734,-2.8437;-.1894,-2.5291,-1.5608;5.2372,-.7775,-.0477;4.4169,.6868,-.6215;4.744,.4807,1.1248;4.0257,-2.5075,1.0118;3.3994,-1.453,2.3126;2.2677,-2.3514,1.2566;-3.4558,-.071,2.6276;-2.1047,-1.2526,2.7299;-1.7713,.4343,2.2469;-4.981,-1.582,.8661;-4.3109,-2.2513,-.6612;-3.7898,-2.9244,.9047;-.9959,-2.8897,-.9035;/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_idppts_freq HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 390 ENuc 1632.5963043715 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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