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:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3.1;/rA:21nPdOO1OOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:.1846,.3935,1.8137;2.0131,1.3007,1.9815;.7768,1.3817,3.7955;-2.5357,.6434,.1339;-1.7271,-.4834,1.8839;-2.5816,-.3143,1.042;-3.4934,-.9442,1.0559;1.83,1.6491,3.1932;2.6527,2.2046,3.6916;.9078,.7435,-.9548;.3581,-.1632,-.0412;-.076,-1.4164,-.4945;.9893,.4125,-2.308;.5386,-.8279,-2.7623;.0166,-1.7445,-1.8514;-.4694,-2.1558,.2091;-.3134,-2.7297,-2.1927;1.2825,1.7076,-.6027;-2.2802,.3178,-.7442;1.4155,1.1308,-3.0136;.6086,-1.0846,-3.822;/R:/0/N:14,13,15,10,12,6,8,11,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.3 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 dhs_Pd_benzene_CH_irc HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 239 ENuc 924.2506252121 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 2.842e-04 Time for diagonalization 0.007 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 0.012 sec 0 1 PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 IRC pal8 irc maxiter 600 inithess read DE_Init_Displ 1.0 hess_filename "dhs_Pd_benzene_CH_freq.hess" maxcore 3700 266.50319999999994 AuxInfo=1/0/N:14,13,15,10,12,11;6,4,5;8,2,3;1/E:(2,3)(4,5);;(2,3);/CRV:1.3,2.3,3.3,4.3,5.3,6.2;1.3,3-1;1.3,2-1,3.1;/rA:21nPdOO1OOC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;;;s1;s4s5;s6;s2s3;s8;;s1s10;s11;s10;s13;s12s14;s12;s15;s10;s4;s13;s14;/rC:.1846,.3935,1.8137;2.0131,1.3007,1.9815;.7768,1.3817,3.7955;-2.5357,.6434,.1339;-1.7271,-.4834,1.8839;-2.5816,-.3143,1.042;-3.4934,-.9442,1.0559;1.83,1.6491,3.1932;2.6527,2.2046,3.6916;.9078,.7435,-.9548;.3581,-.1632,-.0412;-.076,-1.4164,-.4945;.9893,.4125,-2.308;.5386,-.8279,-2.7623;.0166,-1.7445,-1.8514;-.4694,-2.1558,.2091;-.3134,-2.7297,-2.1927;1.2825,1.7076,-.6027;-2.2802,.3178,-.7442;1.4155,1.1308,-3.0136;.6086,-1.0846,-3.822;/R:/0/N:14,13,15,10,12,6,8,11,4,3,5,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.1,13.3 -737.31385936 924.25062521 -1661.56448457 -2895.05141839 1233.48693382 -1389.57557928 652.26171992 2.13039572 52.999990955297 52.999990955297 105.999981910594 -66.698996928623 -3.755098022099 -70.454094950723 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 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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 -525.0929 -525.0275 -522.7834 -522.2591 -283.8104 -281.3251 -278.9387 -278.8480 -278.7730 -278.7459 -278.6900 -278.5862 -95.6400 -59.7611 -59.5854 -58.6966 -32.2202 -30.0534 -29.7318 -26.8613 -23.8456 -20.8185 -20.6818 -19.4035 -17.2669 -16.9010 -16.6145 -16.1743 -15.4677 -14.7080 -14.3826 -13.4823 -12.8286 -12.7431 -12.5532 -12.1205 -12.0551 -11.7983 -11.2674 -10.9760 -10.7124 -10.4432 -9.8206 -9.4489 -9.1071 -8.7114 -8.4375 -7.9699 -7.5877 -7.4435 -7.2773 -6.7557 -6.7269 -2.1154 -1.3673 -0.2887 -0.1567 0.7588 0.9243 1.2756 1.5113 1.9333 2.0516 2.4553 3.1123 3.2118 3.6236 4.1526 4.2209 4.7876 5.2238 5.3107 6.7651 7.1189 7.6879 7.7947 8.2224 8.3553 8.5268 9.7324 9.9517 10.4581 11.0602 11.2587 11.5323 11.8975 12.1154 12.3312 12.9249 13.2742 13.5489 13.8220 13.9141 14.0264 14.3056 14.9238 15.0790 15.5120 15.5253 15.9886 16.2166 16.4866 16.7021 16.9112 17.2121 17.5652 17.9675 18.0913 18.3316 18.4599 18.8728 19.0177 19.9205 20.1644 20.3558 20.5493 20.7655 21.3997 21.8086 22.2905 22.8322 23.5869 24.7539 25.2151 25.7649 26.4106 28.1018 28.4425 28.7913 28.9565 29.3416 29.7197 30.0786 30.4332 31.2519 31.6913 32.5450 33.0117 33.7982 34.0785 34.3086 34.7843 35.1898 35.8171 36.1429 36.6305 37.3442 37.5509 38.5800 39.1035 39.3782 40.0559 41.6783 43.2213 43.8809 44.2880 44.5841 45.6918 45.8118 45.9712 46.5526 46.9044 46.9941 47.7217 48.0086 48.1450 48.3191 48.7484 48.8690 49.2186 49.6847 50.8956 51.5785 52.9064 53.2038 53.5835 54.1382 54.3867 54.7277 54.8165 55.7050 57.1783 57.6225 58.5676 58.7247 58.9673 59.4629 61.0394 61.8398 62.1980 62.5494 62.9299 63.5319 63.8128 64.0133 64.8370 65.2549 65.3565 65.7870 66.0711 66.4292 66.7995 68.9740 69.1800 69.6461 71.3240 71.5216 72.0996 72.2048 72.4525 73.1810 73.7945 74.5660 74.7455 75.6992 76.5271 77.4548 77.9939 78.3978 78.6745 80.4800 81.0350 81.6754 82.0097 83.0325 84.1643 84.9565 86.1190 87.1729 87.5792 90.3650 94.5461 94.6053 97.0138 97.6731 98.3320 99.7917 100.9148 1401.4916 -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 0.277759 -0.374099 -0.353727 -0.213029 -0.235563 0.340807 0.081820 0.368346 0.031133 -0.009376 -0.117983 -0.111626 -0.025525 -0.022389 -0.026063 0.030771 0.020665 0.044045 0.248031 0.024216 0.021786 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 -0.234956 -0.128628 -0.168570 -0.015658 0.019971 0.211595 0.030777 0.138640 0.011547 -0.012590 -0.008310 -0.060227 -0.027173 -0.049627 -0.039292 0.041976 0.033299 0.054782 0.133322 0.035635 0.033487 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 17.7222 8.3741 8.3537 8.2130 8.2356 5.6592 0.9182 5.6317 0.9689 6.0094 6.1180 6.1116 6.0255 6.0224 6.0261 0.9692 0.9793 0.9560 0.7520 0.9758 0.9782 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 0.2778 -0.3741 -0.3537 -0.2130 -0.2356 0.3408 0.0818 0.3683 0.0311 -0.0094 -0.1180 -0.1116 -0.0255 -0.0224 -0.0261 0.0308 0.0207 0.0440 0.2480 0.0242 0.0218 2.5306 2.1734 2.1514 2.2048 2.2937 4.0464 0.9826 4.0037 0.9854 3.8866 3.9059 3.8821 3.8418 3.8272 3.8455 0.9850 0.9807 0.9908 0.9846 0.9812 0.9814 2.5306 2.1734 2.1514 2.2048 2.2937 4.0464 0.9826 4.0037 0.9854 3.8866 3.9059 3.8821 3.8418 3.8272 3.8455 0.9850 0.9807 0.9908 0.9846 0.9812 0.9814 -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 0.5891 0.3575 0.3742 0.9309 0.1019 1.3940 1.6154 1.1813 0.9074 1.8150 0.9393 0.9442 1.3962 1.3892 0.9819 1.3788 1.3754 0.9825 1.3791 0.9833 1.3951 0.9868 0.9831 0 1 0 2 0 4 0 10 1 2 1 7 2 7 3 5 3 18 4 5 5 6 7 8 9 10 9 12 9 17 10 11 11 14 11 15 12 13 12 19 13 14 13 20 14 16 -0.023308757 -737.337168113011 -8.70936 7.05260 -1.65676 -13.44092 12.81870 -0.62222 -69.26219 67.89574 -1.36644 2.23589 5.68317