Orca 5.0.4 RELEASE 1 2 3 4 5 7s4p1d 7s4p1d 7s4p1d 4s1p 7s6p5d1f 3s2p1d 3s2p1d 3s2p1d 2s1p 5s3p2d1f 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 38 39 40 C O N O C H H H C C C C C C H H H H H Pd O C C H H H O O C O C H H H H O H C H H H 1 2 3 2 1 4 4 4 1 1 1 1 1 1 4 4 4 4 4 5 2 1 1 4 4 4 2 2 1 2 1 4 4 4 4 2 4 1 4 4 4 1 Pd ECP Def2-ECP 19 Pd 1 388.5615999999998 AuxInfo=1/0/N:5,12,11,13,10,14,9,1,3,2,4;31,29,30,28;23,22,21,27;38,36;20/E:(3,4)(5,6);;(3,4);;/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9-1,10.1;2.3,4-1;2.3,3-1,4.1;;/rA:41nC3O1NOCHHHC3C3C3C3C3CHHHHH2PdOC3CHHHO1OC3OCHHHHOHCHHH/rB:s1;s1;s3;s4;s5;s5;s5;s1;s9;s10;s11;s12;s9s13;s10;s11;s12;s13;s14;s3s14s19;s20;s21;s22;s23;s23;s23;s22;s20;s28;s29;s29;s31;s31;s31;s30;;s36;s36;s38;s38;s38;/rC:-.6772,-2.6023,-.1725;-.8809,-3.7759,.0768;.4892,-1.9226,-.0156;1.5385,-2.6447,.51;1.465,-2.7544,1.9258;1.3872,-1.7558,2.3851;.5961,-3.3711,2.1955;2.3906,-3.253,2.2434;-1.7071,-1.6479,-.6951;-2.8658,-2.0976,-1.3149;-3.7649,-1.1667,-1.8356;-3.5104,.2036,-1.7293;-2.3567,.6553,-1.0932;-1.4446,-.2699,-.56;-3.0365,-3.1742,-1.3897;-4.6747,-1.5103,-2.3342;-4.2226,.9235,-2.1395;-2.1731,1.7252,-.9754;-1.0585,.1065,.6097;.601,.017,-.3765;.6089,1.9856,-.8613;.2281,2.941,-.109;.5279,4.3192,-.6477;1.6013,4.5219,-.5116;.3211,4.3638,-1.7252;-.0503,5.0766,-.1053;-.3365,2.8318,.9917;2.7023,.2409,-.4661;3.6917,-.4776,-.6123;3.7083,-1.7647,-.4684;5.0078,.1176,-.9983;4.9494,1.2107,-.98;5.7963,-.2462,-.3252;5.2628,-.2232,-2.0133;2.8235,-2.1309,-.1298;-1.1556,.6552,1.9606;-.7815,1.5573,1.6592;-2.4777,.8097,2.4098;-2.8765,-.1782,2.6821;-2.514,1.4575,3.3013;-3.1319,1.2474,1.6341;/R:/0/N:31,23,5,11,12,10,13,29,22,9,1,14,3,30,27,2,4,28,21,20,19;38,36/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,20.5,21.2; 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 1327 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-14_nebtsh_noew_freq HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 420 ENuc 2240.3785656658 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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