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:-.8107,-2.4195,.0016;-1.0176,-3.5941,.2439;.3575,-1.7444,.1634;1.4048,-2.4748,.6807;1.3332,-2.5974,2.0952;1.2598,-1.6032,2.5645;.4619,-3.2129,2.3596;2.2572,-3.1022,2.4073;-1.838,-1.4587,-.5133;-3,-1.9021,-1.1314;-3.9008,-.966,-1.6397;-3.6453,.4029,-1.5205;-2.4878,.8481,-.8856;-1.572,-.0821,-.3683;-3.1731,-2.9778,-1.2116;-4.8137,-1.3049,-2.1359;-4.3607,1.1269,-1.917;-2.3085,1.9166,-.75;-1.1827,.2877,.8038;.4766,.1966,-.1878;.4959,2.1668,-.6692;.0583,3.1257,.0458;.3107,4.499,-.529;1.3952,4.6638,-.6116;-.1013,4.5561,-1.5466;-.1371,5.2707,.1077;-.5419,3.0233,1.1286;2.5817,.4084,-.2695;3.5715,-.3116,-.4071;3.5813,-1.6011,-.2839;4.9044,.2842,-.7289;4.8042,1.355,-.9335;5.5832,.1238,.1219;5.3394,-.2381,-1.5923;2.6931,-1.9675,.0446;-1.2845,.843,2.1479;-.9405,1.7512,1.8289;-2.6076,.9626,2.6046;-2.9665,-.0301,2.9127;-2.6609,1.6384,3.4739;-3.2844,1.3491,1.8212;/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_dneb_freq HFTyp RHF Charge 0 Mult 1 NEL 178 Dim 420 ENuc 2239.9766695525 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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