Orca 5.0.4 RELEASE 1 2 3 4 5 7s4p1d 7s4p1d 4s1p 7s6p5d1f 10s7p1d 3s2p1d 3s2p1d 2s1p 5s3p2d1f 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 31 32 33 34 C C N N N C H H Ag P C C C C H C H C H H H C C C C H C H C H H H H H H 1 1 2 2 2 1 3 3 4 5 1 1 1 1 3 1 3 1 3 3 3 1 1 1 1 3 1 3 1 3 3 3 3 3 3 1 Ag ECP Def2-ECP 8 Ag 1 361.0225609999998 AuxInfo=1/0/N:1,2,18,14,16,12,13,11;29,25,27,23,24,6,22,3,5,4;9;10/E:(4,5)(6,7);(2,3)(4,5);;/CRV:1.1,2.2,3.3,4.3,5.3,6.3,7.3,8.3;1.3,2.3,3.3,4.3,5.3,7.3,8.1,9-1,10.2;;/rA:35nC2C2N1N2NCHHAgP4C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHHHH/rB:s1;;s3;s4;s5;s6;s6;s1s5;s9;s2;s11;s11;s12;s12;s13;s13;s14s16;s14;s16;s18;s6;s22;s22;s23;s23;s24;s24;s25s27;s25;s27;s29;s10;s10;s10;/rC:1.4907,.3421,1.1803;2.3905,.3342,.2864;1.6707,-.4728,-1.2636;.5673,-.8798,-1.2774;-.4533,-.9836,-.5452;-1.6102,-1.6501,-1.1161;-1.5196,-1.6879,-2.2156;-1.6631,-2.6968,-.7663;-.4225,-.1689,1.6359;-2.5148,-.4945,2.7284;3.7623,.679,-.0405;4.6294,1.0194,1.0145;4.2597,.7038,-1.3512;5.9493,1.3738,.7629;4.2461,.9972,2.0365;5.5832,1.0612,-1.5966;3.5975,.4402,-2.1748;6.4342,1.3967,-.5456;6.6068,1.6331,1.5965;5.9527,1.0778,-2.625;7.4721,1.6752,-.7438;-2.888,-.9421,-.7433;-2.9744,.4538,-.8216;-4.0133,-1.6626,-.3321;-4.1596,1.1101,-.5013;-2.0936,1.0248,-1.1255;-5.2048,-1.0084,-.0161;-3.9549,-2.7526,-.2592;-5.2807,.3808,-.0984;-4.2106,2.1997,-.5671;-6.0752,-1.5875,.3017;-6.2112,.8962,.1509;-2.7136,-.1303,4.0856;-3.6538,.1401,2.1726;-3.0352,-1.8104,2.8086;/R:/0/N:18,29,14,16,25,27,12,13,23,24,2,1,6,11,22,9,3,4,5,10/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.2,14.3,15.3,16.3,17.1,18.2,20.4 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 1187 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-30_dhs_freq HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 376 ENuc 1688.6084837723 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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