Orca 5.0.4 RELEASE 1 2 3 4 4s1p 7s6p5d1f 7s4p1d 7s4p1d 2s1p 6s3p2d1f 3s2p1d 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 H Pt C N H N H H H H H H H H H 1 2 3 4 1 4 1 1 1 1 1 1 1 1 1 1 Pt ECP Def2-ECP 1 Pt 1 1 Pt ECP Def2-ECP 1 Pt 1 235.1021 AuxInfo=1/0/N:3;4;6;2;5;10/CRV:1.3;;;;;/rA:15nHPtCN4HN4HHHHHHHHH/rB:;s1s2;s2;s2;s2;s3;s3;s6;s2;s4;s4;s4;s6;s6;/rC:2.6563,.4747,.0995;.0013,-.1837,-.0699;2.0534,-.4081,.3657;.2011,2.0662,.0141;-.1016,-1.7399,-.1527;-2.1587,-.1538,.2677;1.9303,-.4893,1.4612;2.5276,-1.3195,-.0235;-2.6274,.7604,.3172;1.1416,-.3643,-1.1076;-.2892,2.535,.7885;1.1878,2.3441,.1102;-.1296,2.5197,-.8493;-2.6154,-.6752,-.4939;-2.4011,-.6574,1.1336;/R:/0/N:3,4,6,2/E:(2,3)/CRV:2.4,3.4,4.5 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 357 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-24-ts-opt_pbe0 HFTyp RHF Charge 1 Mult 1 NEL 48 Dim 129 ENuc 215.0362622443 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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(alpha) 1.000 Maximum AH scaling param. 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