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:1.445,1.1894,-.3866;2.4093,.3757,-.26;1.7462,-1.162,.598;.6213,-1.2412,.9316;-.4645,-.6009,.9143;-1.5854,-1.2285,1.5958;-1.4497,-2.3246,1.6089;-1.6297,-.9039,2.6513;-.5358,1.5242,-.0734;-2.6853,2.5517,-.1567;3.8203,.139,-.5066;4.4781,-1.0529,-.1721;4.563,1.168,-1.116;5.8361,-1.2083,-.4405;3.9141,-1.8557,.3003;5.9173,1.0066,-1.3804;4.0541,2.0982,-1.3764;6.5627,-.1842,-1.0438;6.3316,-2.1449,-.1728;6.4751,1.8186,-1.8536;7.6278,-.3117,-1.2515;-2.8943,-.9002,.9274;-3.0016,-.8962,-.4691;-4.0305,-.6116,1.6878;-4.2165,-.6081,-1.0875;-2.1152,-1.1141,-1.07;-5.2511,-.3317,1.0719;-3.9574,-.6013,2.779;-5.347,-.3259,-.3187;-4.2826,-.6096,-2.1783;-6.1297,-.1106,1.6828;-6.3,-.1023,-.8036;-2.8486,3.8985,.2602;-3.2938,2.6748,-1.4306;-3.7833,1.9857,.5388;/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_nebtsh_cc_freq HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 376 ENuc 1685.3450504160 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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