Orca 5.0.4 RELEASE 1 2 3 4 5 6 14s9p5d1f 7s4p1d 7s4p1d 7s4p1d 4s1p 10s7p1d 5s3p2d1f 3s2p1d 3s2p1d 3s2p1d 2s1p 4s3p1d 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 Cu C B O O C C H H H H C O C H H H H P C H H H C H H H C H H H 1 2 3 4 4 2 2 5 5 5 5 2 4 2 5 5 5 5 6 2 5 5 5 2 5 5 5 2 5 5 5 249.414561 AuxInfo=1/0/N:14,2,12,13;20,24,28,19;6,7,3,4,5;1/E:;(1,2,3);(1,2)(4,5);/CRV:1.3,2.3,3.3,4.1;;3+1;/rA:31nCuCBOOCCHHHHC3O1CHHHHP4CHHHCHHHCHHH/rB:s1;s1;s3;s3;s4;s5s6;s7;s7;s6;s6;s2;s12;s1s2;s14;s14;s2;s12;s1;s19;s20;s20;s20;s19;s24;s24;s24;s19;s28;s28;s28;/rC:.4572,-1.0684,-.096;-1.4869,-1.4768,-.3461;-.9333,.4428,-.1779;-1.2881,1.1793,-1.2853;-1.2504,1.1064,.9946;-1.8339,2.4143,-.8422;-2.0959,2.1975,.6509;-3.1421,1.9036,.8436;-1.8522,3.0738,1.2699;-2.7491,2.6413,-1.409;-1.1043,3.2234,-1.0259;-2.5445,-1.2866,.6913;-3.6471,-.8481,.4778;-.649,-2.7021,-.1814;-.5991,-3.3579,-1.0553;-.7948,-3.2478,.7592;-1.8914,-1.301,-1.3525;-2.2387,-1.6219,1.7157;2.2872,.0688,.136;2.2405,1.0911,1.6508;2.2546,.4306,2.53;3.0987,1.7786,1.7006;1.2958,1.6531,1.6683;2.5376,1.2789,-1.2131;2.6874,.7388,-2.1595;1.6318,1.8926,-1.3176;3.4101,1.9222,-1.0215;3.916,-.7628,.2437;4.7371,-.0401,.3732;3.9049,-1.4622,1.0919;4.0831,-1.3473,-.6724;/R:/0/N:20,24,28,6,7,14,12,2,3,1,13,4,5,19/E:(1,2,3)(4,5)(12,13)/CRV:7.3,10.4,11.1,14.4 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 917 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-26_degsm_freq HFTyp RHF Charge 0 Mult 1 NEL 138 Dim 302 ENuc 1487.2896998585 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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