Orca 5.0.4 RELEASE 1 2 3 4 7s6p5d1f 7s4p1d 7s4p1d 4s1p 5s3p2d1f 3s2p1d 3s2p1d 2s1p 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Pd O O O O C H C H C C C C C C H H H H H H 1 2 2 2 2 3 4 3 4 3 3 3 3 3 3 4 4 4 4 4 4 1 Pd ECP Def2-ECP 0 Pd 1 266.50319999999994 AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3CC3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.102,.3979,1.6727;1.7857,1.2172,1.6394;.7844,.9173,3.5532;-2.7962,.4149,.2499;-1.9137,-.3316,2.1597;-2.8775,-.0897,1.3821;-3.8783,-.3726,1.7678;1.7858,1.3,2.9033;2.6736,1.715,3.4203;.3925,.9296,-1.2216;-.2546,.0101,-.371;-.2014,-1.3617,-.6923;1.0678,.4911,-2.3533;1.1212,-.8743,-2.6454;.4874,-1.802,-1.8175;-.7192,-2.083,-.0539;.5287,-2.8674,-2.055;.3593,1.9961,-.9859;-1.4376,.3719,.0012;1.5606,1.2108,-3.0108;1.6602,-1.2179,-3.532;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1 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 765 RIJ-COSX (HFX calculated with COS-X)) on IntName ieip_Pd_benzene_CH_irc HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 239 ENuc 930.9276657988 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 2.828e-04 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.004 sec Total time needed 0.013 sec 0 1 PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 IRC pal8 irc maxiter 600 inithess read DE_Init_Displ 0.5 hess_filename "ieip_Pd_benzene_CH_freq.hess" maxcore 3700 266.50319999999994 AuxInfo=1/0/N:10,11,13,12,14,15;8,2,3;6,4,5;1/E:(1,2,3,4,5,6);2*(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2-1,3-1;1.3,2.1,3-1;/rA:21nPdOOO1OC3HC3HC3CC3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.102,.3979,1.6727;1.7857,1.2172,1.6394;.7844,.9173,3.5532;-2.7962,.4149,.2499;-1.9137,-.3316,2.1597;-2.8775,-.0897,1.3821;-3.8783,-.3726,1.7678;1.7858,1.3,2.9033;2.6736,1.715,3.4203;.3925,.9296,-1.2216;-.2546,.0101,-.371;-.2014,-1.3617,-.6923;1.0678,.4911,-2.3533;1.1212,-.8743,-2.6454;.4874,-1.802,-1.8175;-.7192,-2.083,-.0539;.5287,-2.8674,-2.055;.3593,1.9961,-.9859;-1.4376,.3719,.0012;1.5606,1.2108,-3.0108;1.6602,-1.2179,-3.532;/R:/0/N:14,13,15,10,12,6,8,11,4,5,2,3,1/E:(2,3)(4,5)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.1 -737.31771370 930.92766580 -1668.24537950 -2908.05307533 1239.80769584 -1389.57149750 652.25378380 2.13041539 52.999981907823 52.999981907823 105.999963815645 -66.688578747996 -3.762046924746 -70.450625672742 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 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -523.7331 -523.4437 -523.2531 -523.2488 -282.2195 -282.0462 -279.3195 -279.3179 -279.2666 -279.1246 -279.1133 -279.0928 -96.3500 -60.4665 -60.3215 -59.3316 -30.6833 -30.5898 -28.1027 -27.6040 -24.3041 -21.2810 -21.2627 -17.7072 -17.2845 -17.0391 -16.8660 -15.2512 -14.6567 -14.1411 -14.1208 -13.5617 -13.2771 -13.0741 -12.9629 -12.8580 -12.3113 -12.1848 -11.4355 -10.6328 -10.2901 -10.1668 -9.9188 -9.7385 -9.2187 -9.0789 -8.8877 -8.2667 -8.1941 -7.9019 -7.7306 -7.4152 -7.2656 -2.9114 -0.8122 -0.5982 -0.0572 0.2362 1.0173 1.1903 1.8475 1.9755 2.5486 2.9278 2.9418 3.2070 3.3429 3.8046 4.4975 4.6694 5.4441 6.1866 7.0469 7.3087 7.6907 7.8185 7.9214 8.3212 8.4024 8.8105 9.5026 10.5836 10.7845 11.2196 11.3318 11.5266 12.0835 12.6818 12.9567 12.9987 13.2278 13.4664 13.5458 14.0928 14.6322 14.6994 14.8736 15.1327 15.3286 15.8954 16.3286 16.4153 16.4992 16.8105 17.0639 17.1598 17.5844 18.0161 18.3377 18.6453 19.0908 19.1977 19.6323 19.8006 20.0060 20.4087 20.9334 21.1234 21.7160 22.6836 23.0417 23.8584 24.3735 24.9409 25.8501 27.4540 27.8725 27.9996 28.9431 29.3527 29.6178 29.7424 30.1204 31.0568 31.3753 32.5023 32.6341 33.5887 33.9917 34.5180 34.6840 35.3003 35.4959 36.5006 36.5354 37.1736 37.5081 38.0860 39.6498 40.0916 41.5989 43.0795 43.4959 43.7713 44.4206 44.7204 45.3213 45.3821 45.4632 46.0975 46.2184 47.1144 47.4708 47.5875 47.8150 48.0538 48.3273 48.9289 49.1696 49.3440 50.1074 50.6176 52.1753 52.5017 52.8133 53.7145 54.0185 54.0969 54.4454 54.7649 56.6373 56.8017 57.0550 57.9137 58.2099 58.9416 60.0188 60.5363 61.9577 62.6604 62.9692 63.2214 63.7096 63.9519 64.2169 64.6030 64.7837 65.0393 65.3126 65.8443 66.2154 66.5356 67.6585 69.7740 70.7304 71.3183 71.4007 71.6930 71.9221 72.4845 73.0852 73.6605 73.8512 74.3100 74.5658 75.9832 76.8726 78.3177 78.5388 78.8880 80.5429 81.2304 81.5860 82.2505 82.8965 84.7824 84.9992 86.0173 86.9908 87.2582 90.5504 92.5436 94.6292 96.6598 97.3732 98.7856 98.8701 100.8347 1400.9937 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Pd O O O O C H C H C C C C C C H H H H H H 0.283717 -0.357122 -0.338221 -0.307455 -0.354597 0.327326 0.063579 0.399491 0.045449 0.060638 -0.327012 0.042076 -0.015120 -0.001499 -0.011645 0.046681 0.029131 0.046922 0.301793 0.030029 0.035840 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Pd O O O O C H C H C C C C C C H H H H H H -0.197774 -0.113263 -0.121153 -0.141150 -0.086609 0.140106 0.029810 0.162784 0.019670 0.038168 -0.065880 0.030072 -0.027961 0.004933 -0.030653 0.051349 0.039174 0.052989 0.136024 0.039602 0.039762 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Pd O O O O C H C H C C C C C C H H H H H H 17.7163 8.3571 8.3382 8.3075 8.3546 5.6727 0.9364 5.6005 0.9546 5.9394 6.3270 5.9579 6.0151 6.0015 6.0116 0.9533 0.9709 0.9531 0.6982 0.9700 0.9642 18.0000 8.0000 8.0000 8.0000 8.0000 6.0000 1.0000 6.0000 1.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2837 -0.3571 -0.3382 -0.3075 -0.3546 0.3273 0.0636 0.3995 0.0454 0.0606 -0.3270 0.0421 -0.0151 -0.0015 -0.0116 0.0467 0.0291 0.0469 0.3018 0.0300 0.0358 2.6749 2.1943 2.1970 2.2069 2.2068 4.0649 0.9845 3.9507 0.9851 3.8860 3.7974 3.8947 3.8668 3.8434 3.8704 0.9870 0.9823 0.9833 0.9608 0.9821 0.9809 2.6749 2.1943 2.1970 2.2069 2.2068 4.0649 0.9845 3.9507 0.9851 3.8860 3.7974 3.8947 3.8668 3.8434 3.8704 0.9870 0.9823 0.9833 0.9608 0.9821 0.9809 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5753 0.4859 0.5794 0.6600 0.1041 1.4316 1.5160 0.1038 1.6211 0.3786 1.4583 0.9355 0.9505 1.3052 1.4339 0.9766 1.3113 0.4258 1.4266 0.9685 1.3708 0.9849 1.3816 0.9816 0.9846 0 1 0 2 0 4 0 10 1 2 1 7 2 7 3 4 3 5 3 18 4 5 5 6 7 8 9 10 9 12 9 17 10 11 10 18 11 14 11 15 12 13 12 19 13 14 13 20 14 16 -0.022652333 -737.340366033743 1.85567 -1.52517 0.33050 -14.75230 14.47236 -0.27994 -64.30207 63.41700 -0.88507 0.98537 2.50460