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;1.3,2.3,3.3,4.3,5.3,7.3,8.1,9.2,10.2;;/rA:35nC2C2N1N2N2CHHAgP4C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHHHH/rB:s1;;s3;s4;s5;s6;s6;s1;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:.9223,1.1634,-.27;2.1122,.8903,-.1303;1.4535,-2.0099,-1.6971;.3598,-1.8051,-1.4935;-.8194,-1.5076,-1.3561;-1.5365,-2.1828,-.272;-2.0475,-3.0758,-.6717;-.8318,-2.5269,.5033;-1.0118,1.5707,-.7471;-3.1746,2.2132,-1.4947;3.4989,.5898,.0156;3.9654,-.1567,1.1138;4.4352,1.0247,-.9412;5.3176,-.4537,1.2488;3.2456,-.4978,1.8603;5.7858,.7241,-.801;4.0804,1.6013,-1.7976;6.2346,-.0157,.2932;5.6611,-1.034,2.1092;6.4973,1.0695,-1.5554;7.2963,-.2508,.4006;-2.5513,-1.257,.3413;-3.8627,-1.2224,-.1382;-2.1858,-.3926,1.3801;-4.7987,-.3501,.4161;-4.1536,-1.8933,-.9522;-3.12,.4792,1.9369;-1.1609,-.3997,1.7496;-4.4285,.4992,1.457;-5.8234,-.3404,.0378;-2.8225,1.1436,2.7518;-5.1607,1.1702,1.9011;-3.2511,3.2832,-2.4228;-3.974,1.2795,-2.1975;-4.1514,2.6703,-.5777;/R:/0/N:18,14,16,12,13,2,1,11,9,10;29,25,27,23,24,6,22,3,5,4/E:2*(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.2,8.3,9.2,10.4;1.3,2.3,3.3,4.3,5.3,7.3,8.1,9.2,10.2 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_4_freq HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 376 ENuc 1671.4650538233 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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