Orca 5.0.4 RELEASE 1 2 3 4 5 6 7 7s4p1d 7s6p5d1f 4s1p 10s7p1d 7s4p1d 7s4p1d 10s7p6d 3s2p1d 5s3p2d1f 2s1p 4s3p1d 3s2p1d 3s2p1d 4s4p2d 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 C C C C C C Pd C H H H H P C C C N H C N O C H H H H H H I H H H H H H H H H 1 1 1 1 1 1 2 1 3 3 3 3 4 1 1 1 5 3 1 5 6 1 3 3 3 3 3 3 7 3 3 3 3 3 3 3 3 3 1 Pd ECP Def2-ECP 2 I ECP Def2-ECP 6 Pd 1 28 I 2 452.43943099999996 AuxInfo=1/1/N:22,6,1,5,2,4,19,8,3,17,20,21;14,15,16,13;29;7/E:;(1,2,3);;/CRV:2.3,3.3,4.3,5.3,6.2,8.3,9.3,11-1;;;/rA:38nC3C3C3C3C3C3PdC3HHHHP4CCCNHCNOCHHHHHHIHHHHHHHHH/rB:s1;s2;s3;s4;s1s5;s4;;s5;s6;s1;s2;s7;s13;s13;s13;s3;s17;s8s17;s7s8;s20;s21;s22;s22;s22;s19;s19;s8;s7;s15;s15;s15;s14;s14;s14;s16;s16;s16;/rC:2.6884,2.1561,-.9706;2.3023,2.2103,.3646;1.0356,1.7328,.7361;.2033,1.1032,-.2178;.582,1.1439,-1.5682;1.8231,1.6531,-1.9491;-1.0814,-.5298,.1888;-1.5066,1.8484,.5998;-.0927,.737,-2.327;2.1188,1.6551,-3.0004;3.6688,2.5439,-1.2586;2.9578,2.664,1.1132;.6146,-2.0508,.1163;.535,-3.129,-1.3528;2.3173,-1.3925,.0759;.6682,-3.206,1.5278;.4768,1.9309,1.9741;.9294,2.5781,2.6025;-.9659,1.8214,2.0189;-2.5265,1.0349,.3304;-3.0822,1.3793,-.8758;-4.3071,.7086,-1.0683;-5.0369,.9913,-.292;-4.6691,1.0284,-2.0541;-4.1649,-.3839,-1.049;-1.3073,.883,2.491;-1.3909,2.6598,2.5965;-1.4708,2.7977,.047;-2.8315,-2.5218,.4885;2.4396,-.7185,-.7833;3.0451,-2.2156,.0099;2.5037,-.812,.9899;.6065,-2.5074,-2.257;-.4403,-3.6366,-1.3525;1.3504,-3.8687,-1.3495;1.498,-3.9206,1.4145;-.2923,-3.7368,1.5846;.8017,-2.6313,2.4556;/R:/0/N:22,14,15,16,1,6,2,5,19,8,3,4,29,17,20,21,13,7/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,17.4 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 1153 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-28_nebts_freq HFTyp RHF Charge 0 Mult 1 NEL 172 Dim 385 ENuc 2096.0762414388 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. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolErr 5.000e-07 Smallest eigenvalue 2.516e-04 Time for diagonalization 0.064 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.037 sec Total time needed 0.103 sec 0 1 PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 EnGrad Freq pal8 maxcore 4000 0.00 0.00 0.00 0.00 0.00 0.00 -294.02 25.63 33.00 65.50 75.76 84.33 98.89 108.72 125.28 135.82 150.06 175.08 180.40 189.30 198.17 208.21 218.62 221.20 231.93 236.69 245.43 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66.1378 66.2202 66.3593 66.4100 66.4285 66.5565 66.9053 66.9611 67.4502 67.6473 67.9829 68.3686 69.0135 69.7112 70.7599 70.9509 71.2348 72.3868 72.9918 73.3525 73.5766 74.3298 74.3595 74.4973 74.5693 75.1588 75.5793 76.3433 77.3501 77.6038 77.8322 78.1650 78.4930 79.1779 79.5503 79.5814 79.9262 80.1897 80.3328 80.4766 80.6247 80.8391 81.1019 82.7318 83.2361 83.9364 84.4138 85.4347 87.9138 88.6977 92.6129 93.9916 98.0944 101.3475 512.2955 515.8842 517.7440 1405.2381 1530.6546 0.0000000 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 C C C C C C Pd C H H H H P C C C N H C N O C H H H H H H I H H H H H H H H H -0.016288 -0.045205 0.177483 -0.341293 0.004342 -0.033708 -0.103696 -0.057011 0.054127 0.014794 0.022485 -0.005518 0.147376 -0.172190 -0.186784 -0.172050 -0.245222 0.127946 0.266583 -0.118296 -0.302341 0.134050 0.047317 0.046727 0.073145 0.091902 0.057741 0.089791 -0.344248 0.097788 0.066079 0.092287 0.092506 0.110310 0.066249 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