Orca 5.0.4 RELEASE 1 2 3 4 5 7s4p1d 7s6p5d1f 4s1p 7s4p1d 7s4p1d 3s2p1d 6s3p2d1f 2s1p 3s2p1d 3s2p1d 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 C C C C C W C C H C H H C H H H N O C H H H C C C C H C H C H H H H H H H H 1 1 1 1 1 2 1 1 3 1 3 3 1 3 3 3 4 5 1 3 3 3 1 1 1 1 3 1 3 1 3 3 3 3 3 3 3 3 1 W ECP Def2-ECP 5 W 1 406.01729999999986 AuxInfo=1/0/N:10,13,19,8,30,26,28,24,25,23,7;1,2,5,3,4;17,18;6/E:(2,3)(6,7)(8,9);(1,2,3,4,5);;/CRV:1.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3;1.3,2.3,3.3,4.3,5.3;1.1,2.1;/rA:38nCCCC3CWCCHCHHCHHHN2O1CHHHCC3C3C3HC3HC3HHHHHHHH/rB:s1;s2;s3;s1s4;s1s2s3s5;;s6s7;s8;s6s8;s10;s10;s7;s13;s13;s13;s6;s17;s7;s19;s19;s19;s6s7;s23;s23;s24;s24;s25;s25;s26s28;s26;s28;s30;s5;s3;s4;s1;s2;/rC:-3.3462,.9832,.0811;-2.419,2.0681,.0557;-1.4733,1.8571,1.0809;-1.8493,.6714,1.7999;-2.999,.1424,1.1808;-1.2733,.0772,-.4871;.6821,-1.5444,-.2711;-.4664,-1.8573,-1.1309;-.2653,-1.9303,-2.2028;-1.8132,-2.0252,-.665;-1.9856,-2.4636,.3265;-2.5522,-2.3386,-1.4077;1.9946,-1.9497,-.9356;2.0571,-1.5785,-1.9664;2.8618,-1.5718,-.3746;2.0369,-3.0509,-.9702;-1.3105,.637,-2.1761;-1.4929,1.198,-3.2077;.6033,-2.1442,1.1267;.5153,-3.2364,1.0241;1.5109,-1.9265,1.7055;-.2635,-1.7937,1.7047;.9911,.2557,-.0734;1.5922,.9162,-1.1744;1.4364,.6404,1.211;2.5045,1.9478,-.9975;1.3159,.6225,-2.1895;2.3703,1.6562,1.3895;1.0168,.16,2.0961;2.9011,2.326,.2876;2.9155,2.4587,-1.8716;2.6809,1.9319,2.4007;3.6305,3.1272,.4271;-3.5319,-.759,1.4783;-.6163,2.4918,1.2988;-1.3501,.2689,2.6795;-4.1972,.8503,-.5845;-2.4119,2.8819,-.6684;/R:/0/N:13,19,30,26,28,24,25,4,10,3,5,8,2,1,7,23,17,18,6/E:(1,2)(4,5)(6,7)(10,11)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,17.2,18.1,19.8 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 1180 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-17_idppts_freq HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 379 ENuc 1633.0001602155 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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