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:-.7958,3.7836,-.3744;.5081,3.2982,-.3612;.7785,1.9313,-.5189;-.279,1.0233,-.7286;-1.6011,1.5247,-.6515;-1.8565,2.8885,-.4898;2.1852,1.4433,-.291;2.2804,.6017,.9848;1.8799,-.7895,.8021;-.0575,-1.0551,-1.0235;1.2903,-.7695,-2.6078;-2.7277,.5205,-.6616;-2.0513,-.9622,.2044;1.3406,3.9919,-.2066;-2.8878,3.2513,-.4462;-.9867,4.8534,-.2588;-2.972,.1929,-1.6874;-3.6495,.9034,-.1936;2.5512,.852,-1.1425;2.8607,2.3066,-.1901;3.3129,.6408,1.3933;-3.3142,-2.2692,.0144;-2.1759,-.5009,1.9706;1.6263,1.0527,1.7467;2.9755,-1.5763,.2685;1.3994,-1.3752,2.0368;1.4184,.2981,-2.836;2.2732,-1.2167,-2.3901;.9113,-1.2584,-3.5182;-.678,-2.1088,-1.9959;2.6327,-2.5938,.0359;3.3496,-1.1299,-.6614;3.8205,-1.6347,.9875;1.0591,-2.4044,1.8527;2.1845,-1.4026,2.8231;.5499,-.7954,2.4198;-3.2177,-.2772,2.2479;-1.7991,-1.3169,2.6034;-1.5587,.3941,2.1351;-4.298,-1.9389,.3814;-3.3934,-2.5356,-1.0493;-3.0032,-3.1656,.5706;.1147,-2.6757,-1.1946;/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_nebtsh_4_freq HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 390 ENuc 1706.4712132453 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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