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:.4093,-.9849,-.1807;-1.5435,-1.3908,-.3517;-.9943,.5196,-.1883;-1.4201,1.2624,-1.2654;-1.2474,1.1693,1.008;-1.9552,2.4859,-.7794;-2.1224,2.2546,.7254;-3.1521,1.9485,.9798;-1.85,3.129,1.3348;-2.9069,2.7033,-1.287;-1.2507,3.3074,-1.0009;-2.5538,-1.2176,.7351;-3.6661,-.78,.578;-.6988,-2.6181,-.2345;-.6873,-3.2647,-1.1165;-.8076,-3.1741,.7052;-1.9954,-1.2081,-1.3363;-2.2009,-1.5661,1.7399;2.2588,.1201,.0452;2.2797,1.04,1.6247;2.301,.3236,2.4587;3.1562,1.7023,1.6946;1.3509,1.6232,1.7044;2.4959,1.4146,-1.2255;2.5807,.9404,-2.2141;1.6121,2.0678,-1.2414;3.4007,2.0109,-1.0304;3.8703,-.7508,.0429;4.7127,-.0571,.1935;3.8675,-1.5064,.8415;3.9939,-1.2749,-.9155;/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_dneb_freq HFTyp RHF Charge 0 Mult 1 NEL 138 Dim 302 ENuc 1486.0403563914 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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