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 1 235.1021 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:2.6641,.4477,-.0167;.0481,-.2167,-.0078;2.0696,-.3955,.3645;.2269,2.0336,-.0105;-.0341,-1.757,-.0091;-2.1258,-.1506,.2794;2.042,-.3777,1.4677;2.5331,-1.3342,.038;-2.5905,.7321,.0582;1.0316,-.5184,-1.1347;-.3611,2.5466,.6503;1.1862,2.3151,.2049;.0246,2.4293,-.9318;-2.5678,-.863,-.3067;-2.3889,-.3865,1.2412;/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_qcits_freq HFTyp RHF Charge 1 Mult 1 NEL 48 Dim 129 ENuc 216.2931945866 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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