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:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3296,.1029,1.517;1.2839,1.2781,1.1223;1.4062,-.1297,2.7714;-2.6973,.679,1.252;-1.7751,-1.078,2.1831;-2.8074,-.3904,1.8518;-3.7918,-.8213,2.1319;1.9417,.7636,2.0758;2.9728,1.11,2.2815;.0856,1.1795,-1.8844;-.9618,.4528,-1.3187;-.7347,-.8551,-.8602;1.3504,.6065,-1.9986;1.5802,-.6951,-1.5472;.5418,-1.4286,-.981;-1.5654,-1.4588,-.4884;.71,-2.4519,-.6373;-.0868,2.2004,-2.2313;-1.9571,.89,-1.2228;2.169,1.1811,-2.4379;2.5747,-1.1379,-1.6379;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3 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_run_3_irc HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 239 ENuc 954.5355623991 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 2.847e-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_run_3_freq.hess" maxcore 3000 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:21nPdOOO1OC3HC3HC3C3C3C3C3C3HHHHHH/rB:s1;s1;;s1;s4s5;s6;s2s3;s8;;s10;s11;s10;s13;s12s14;s12;s15;s10;s11;s13;s14;/rC:-.3296,.1029,1.517;1.2839,1.2781,1.1223;1.4062,-.1297,2.7714;-2.6973,.679,1.252;-1.7751,-1.078,2.1831;-2.8074,-.3904,1.8518;-3.7918,-.8213,2.1319;1.9417,.7636,2.0758;2.9728,1.11,2.2815;.0856,1.1795,-1.8844;-.9618,.4528,-1.3187;-.7347,-.8551,-.8602;1.3504,.6065,-1.9986;1.5802,-.6951,-1.5472;.5418,-1.4286,-.981;-1.5654,-1.4588,-.4884;.71,-2.4519,-.6373;-.0868,2.2004,-2.2313;-1.9571,.89,-1.2228;2.169,1.1811,-2.4379;2.5747,-1.1379,-1.6379;/R:/0/N:10,11,13,12,14,15;6,8,4,5,2,3,1/E:(1,2,3,4,5,6);(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3;1.3,2.3,3.1,7.3 -737.31944962 954.53556240 -1691.85501202 -2955.35896328 1263.50395126 -1389.60987455 652.29042493 2.13035455 52.999983855518 52.999983855518 105.999967711035 -66.689919311015 -3.749243595548 -70.439162906563 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 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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 0.0000 0.0000 0.0000 -523.7972 -523.6654 -523.5814 -522.7799 -282.3261 -281.8559 -279.2947 -279.1693 -279.1211 -279.0521 -279.0161 -278.9584 -96.5711 -60.9545 -60.2413 -59.5964 -30.9838 -30.3622 -27.9284 -27.5051 -24.2316 -21.1800 -21.1465 -17.2636 -17.2005 -17.1652 -16.7614 -15.0563 -14.5519 -14.0951 -13.9598 -13.3226 -13.2226 -13.1033 -13.0391 -12.7720 -12.2056 -12.1161 -11.1751 -10.7926 -10.1102 -10.0752 -9.9800 -9.7311 -9.3082 -9.1643 -8.8326 -8.6676 -8.4075 -8.0484 -7.9208 -7.3842 -7.0350 -3.4866 -0.6843 -0.5246 -0.1275 0.3307 1.1347 1.4015 1.8895 1.9791 2.4674 2.8465 3.1268 3.2196 3.7110 3.8150 4.1375 4.3506 4.6470 5.3621 7.2779 7.4030 7.4880 7.7779 7.8037 8.0074 8.4952 8.8851 9.1826 9.6482 10.2634 11.1111 11.5731 11.6318 12.3254 12.4207 12.8209 13.4020 13.5025 13.5553 13.7874 14.3682 14.6749 14.8121 15.3296 15.3988 15.5362 15.8920 16.2390 16.5076 16.6587 16.9832 17.3886 17.6825 17.8705 17.9619 18.3210 18.4859 18.6342 18.9679 19.4534 19.6944 20.3410 20.7571 21.2341 21.4956 22.0062 22.1350 22.6182 23.2152 24.3200 24.7265 26.8792 27.4048 27.5956 27.9766 28.6854 28.7670 29.4831 29.6742 30.0670 30.6911 31.2449 32.2043 32.5901 33.3453 33.9302 34.2937 34.9532 35.2167 35.3153 35.8478 36.2894 36.4917 36.8142 37.0304 37.3464 38.9793 41.0047 42.1481 43.4026 43.9129 44.3339 44.7678 45.1751 45.3304 45.6424 46.1376 47.0438 47.5667 47.7164 47.7976 47.9419 47.9665 48.2015 48.4563 48.9044 49.1391 49.7613 50.3989 53.0183 53.8277 53.8920 54.0544 54.1559 54.3204 54.6363 54.9613 56.5320 57.1171 57.9857 58.4995 59.1738 59.8651 60.9049 61.7429 62.3574 62.7632 62.9369 63.0435 63.2960 63.7898 63.9606 64.1066 64.4547 64.6221 64.8754 65.2708 65.7743 66.5789 69.4723 70.5087 71.1249 71.1914 71.5070 71.8195 71.9158 72.0204 73.4962 73.9699 74.4443 74.4764 75.0179 75.1922 75.7167 77.9186 78.1107 79.1446 80.5870 80.9137 81.5384 81.9104 82.4290 83.4579 85.0844 85.2888 85.6577 86.7550 88.4461 93.6197 94.4801 96.4046 97.6704 98.3946 99.1762 99.7248 1401.6673 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 0.392334 -0.338026 -0.327916 -0.324321 -0.358292 0.349809 0.041351 0.404656 0.051679 0.001116 -0.003482 -0.140471 0.007463 -0.024416 0.007446 0.064180 0.044784 0.032435 0.061517 0.029425 0.028729 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 -0.114124 -0.093691 -0.101210 -0.160360 -0.100452 0.136046 0.014913 0.169191 0.022446 -0.013394 0.004979 -0.008852 -0.004225 -0.023249 -0.003236 0.057284 0.047349 0.041129 0.052853 0.038394 0.038209 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 17.6077 8.3380 8.3279 8.3243 8.3583 5.6502 0.9586 5.5953 0.9483 5.9989 6.0035 6.1405 5.9925 6.0244 5.9926 0.9358 0.9552 0.9676 0.9385 0.9706 0.9713 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 0.3923 -0.3380 -0.3279 -0.3243 -0.3583 0.3498 0.0414 0.4047 0.0517 0.0011 -0.0035 -0.1405 0.0075 -0.0244 0.0074 0.0642 0.0448 0.0324 0.0615 0.0294 0.0287 2.5843 2.2150 2.2184 2.1784 2.1904 4.0171 0.9854 3.9386 0.9851 3.8675 3.8305 3.8710 3.8609 3.8741 3.8264 0.9849 0.9794 0.9815 0.9943 0.9813 0.9812 2.5843 2.2150 2.2184 2.1784 2.1904 4.0171 0.9854 3.9386 0.9851 3.8675 3.8305 3.8710 3.8609 3.8741 3.8264 0.9849 0.9794 0.9815 0.9943 0.9813 0.9812 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 0.6091 0.5413 0.3035 0.6915 0.1661 0.1016 1.4107 1.5185 1.7097 1.3104 0.9455 0.9517 1.3880 1.3975 0.9860 1.3252 0.9781 1.3277 0.9682 1.3770 0.9833 1.4077 0.9864 0.9846 0 1 0 2 0 3 0 4 0 11 1 2 1 7 2 7 3 5 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 -0.024335104 -737.343784723721 11.98129 -11.39419 0.58709 -3.41460 3.35215 -0.06245 -57.82081 57.10610 -0.71472 0.92704 2.35634