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:-.6765,-2.6024,-.1726;-.8804,-3.776,.077;.4898,-1.9227,-.0147;1.5385,-2.6445,.5126;1.4632,-2.7535,1.9284;1.3847,-1.7547,2.3871;.594,-3.3701,2.1972;2.3885,-3.2518,2.2473;-1.706,-1.6482,-.6964;-2.864,-2.0982,-1.3173;-3.7628,-1.1674,-1.8389;-3.5087,.2029,-1.7323;-2.3556,.6548,-1.0951;-1.4439,-.2702,-.5612;-3.0345,-3.1748,-1.3922;-4.6721,-1.5112,-2.3382;-4.2206,.9227,-2.143;-2.1724,1.7247,-.977;-1.0585,.1062,.6088;.6017,.0168,-.3758;.61,1.9852,-.8614;.2278,2.9411,-.1103;.5267,4.3188,-.6507;1.6028,4.5165,-.5299;.3054,4.3653,-1.7254;-.0413,5.078,-.1002;-.3379,2.8325,.9899;2.703,.2412,-.4632;3.6927,-.4774,-.6083;3.7091,-1.7644,-.4641;5.0093,.1178,-.9921;4.9486,1.2109,-.983;5.7947,-.2384,-.3112;5.2715,-.2314,-2.0024;2.8242,-2.1305,-.126;-1.1575,.6562,1.9593;-.7835,1.5583,1.6575;-2.48,.8102,2.4076;-2.8767,-.1771,2.6852;-2.5179,1.4627,3.2955;-3.1351,1.2422,1.6295;/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_4_freq HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 420 ENuc 2240.3601317057 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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