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:2.6896,2.1573,-.9667;2.302,2.2107,.3681;1.0347,1.7335,.7379;.2035,1.1042,-.2172;.5838,1.1458,-1.5671;1.8253,1.6552,-1.9464;-1.0816,-.529,.1877;-1.5076,1.8491,.5989;-.0902,.7395,-2.3269;2.122,1.6579,-2.9974;3.6705,2.545,-1.2533;2.9568,2.664,1.1177;.6142,-2.0507,.1149;.5307,-3.1328,-1.351;2.3169,-1.3931,.0684;.6716,-3.2022,1.5293;.4745,1.932,1.9752;.9262,2.5798,2.6037;-.9681,1.8217,2.0185;-2.527,1.0353,.329;-3.0822,1.3787,-.8777;-4.3052,.705,-1.0716;-5.0361,.9847,-.2952;-4.6676,1.0249,-2.0572;-4.1602,-.3872,-1.0533;-1.3094,.8828,2.4896;-1.3942,2.6595,2.5963;-1.4713,2.7983,.046;-2.8302,-2.5204,.5002;2.4375,-.7214,-.7928;3.0443,-2.2167,.0029;2.5059,-.81,.9803;.5979,-2.5135,-2.2572;-.4439,-3.6418,-1.3458;1.3471,-3.8713,-1.3487;1.5013,-3.9167,1.4157;-.2886,-3.7331,1.5901;.8073,-2.6249,2.4552;/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_nebtsh_freq HFTyp RHF Charge 0 Mult 1 NEL 172 Dim 385 ENuc 2096.0486243339 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 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.039 sec Total time needed 0.098 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 -293.72 25.20 32.99 65.51 75.65 84.38 98.65 108.87 125.33 135.80 150.10 175.02 180.48 189.29 198.05 208.15 218.60 221.07 231.35 236.77 245.47 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66.1390 66.2228 66.3602 66.4101 66.4324 66.5563 66.9086 66.9608 67.4496 67.6483 67.9825 68.3697 69.0161 69.7144 70.7578 70.9541 71.2354 72.3929 72.9924 73.3541 73.5752 74.3302 74.3600 74.4959 74.5714 75.1605 75.5825 76.3426 77.3512 77.6014 77.8342 78.1641 78.4962 79.1807 79.5499 79.5802 79.9254 80.1893 80.3336 80.4710 80.6248 80.8344 81.1056 82.7333 83.2373 83.9365 84.4099 85.4346 87.9181 88.6984 92.6115 93.9926 98.0932 101.3472 512.2944 515.8600 517.7506 1405.2408 1530.6575 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 -0.016178 -0.045269 0.177400 -0.340938 0.004084 -0.033638 -0.104204 -0.056955 0.054034 0.014762 0.022462 -0.005489 0.147451 -0.172234 -0.186835 -0.172028 -0.245153 0.127964 0.266362 -0.118247 -0.302268 0.133949 0.047488 0.046750 0.073190 0.092103 0.057770 0.089798 -0.344076 0.097710 0.066067 0.092295 0.092578 0.110258 0.066231 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28.16975 0.21858 2.58425 6.56863 298.15 1.00 472.58 -1419.57932764 0.30592636 0.01903175 0.00141627 0.00141627 -1419.25153699 0.02186429 0.30592636 0.32779065 -1419.25153699 0.00094421 -1419.25059279 0.00000000 0.03409702 0.01642470 0.02107076 0.07159249 -1419.25059279 -0.07159249 -1419.32218527 0.25714237