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:-.795,3.7846,-.3659;.5088,3.299,-.3529;.7792,1.9324,-.5137;-.2783,1.0251,-.7263;-1.6004,1.5265,-.6491;-1.8558,2.89,-.4842;2.1856,1.4438,-.2859;2.2799,.5991,.9879;1.8793,-.7916,.8017;-.0569,-1.0526,-1.0258;1.2922,-.7635,-2.6085;-2.7271,.5225,-.6624;-2.0517,-.9624,.2005;1.3413,3.9922,-.196;-2.8871,3.2527,-.4407;-.9858,4.8542,-.248;-2.9706,.1974,-1.6892;-3.6492,.9044,-.1943;2.5521,.8544,-1.1386;2.8612,2.3067,-.1825;3.3121,.637,1.3972;-3.3146,-2.2688,.0063;-2.1778,-.5055,1.9677;1.6253,1.0483,1.7504;2.9752,-1.5773,.2669;1.3979,-1.3802,2.0346;1.421,.3046,-2.8338;2.2747,-1.2118,-2.3913;.9135,-1.2498,-3.5204;-.6766,-2.104,-2.0013;2.6324,-2.5943,.0317;3.35,-1.1288,-.6617;3.8197,-1.6375,.9863;1.0576,-2.4089,1.8478;2.1825,-1.4096,2.8214;.5482,-.8012,2.4185;-3.2198,-.2824,2.2447;-1.8015,-1.3229,2.5989;-1.5608,.3892,2.1349;-4.2987,-1.9392,.3731;-3.3929,-2.5326,-1.0582;-3.0043,-3.1665,.5606;.1153,-2.6728,-1.2006;/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_5_freq HFTyp RHF Charge 0 Mult 1 NEL 150 Dim 390 ENuc 1706.4581746512 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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