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:.2263,.3845,1.8106;2.063,1.2824,1.939;.868,1.3646,3.7805;-2.532,.6496,.1942;-1.6869,-.486,1.9213;-2.5596,-.3117,1.0993;-3.4722,-.9397,1.131;1.9084,1.6293,3.1551;2.7439,2.181,3.6359;.8776,.7452,-.9743;.3532,-.1655,-.0498;-.0924,-1.417,-.4964;.9229,.4197,-2.3306;.4609,-.8192,-2.7776;-.036,-1.7398,-1.8566;-.4671,-2.1591,.2145;-.3748,-2.7237,-2.1928;1.2608,1.7085,-.6287;-2.296,.3273,-.6905;1.3294,1.1411,-3.0445;.5024,-1.0716,-3.8397;/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 idpptsh_Pd_benzene_CH_irc_run_3 HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 239 ENuc 924.2988787066 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 2.841e-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 0.011 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 "idpptsh_Pd_benzene_CH_freq_run_3.hess" maxcore 3000 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:.2263,.3845,1.8106;2.063,1.2824,1.939;.868,1.3646,3.7805;-2.532,.6496,.1942;-1.6869,-.486,1.9213;-2.5596,-.3117,1.0993;-3.4722,-.9397,1.131;1.9084,1.6293,3.1551;2.7439,2.181,3.6359;.8776,.7452,-.9743;.3532,-.1655,-.0498;-.0924,-1.417,-.4964;.9229,.4197,-2.3306;.4609,-.8192,-2.7776;-.036,-1.7398,-1.8566;-.4671,-2.1591,.2145;-.3748,-2.7237,-2.1928;1.2608,1.7085,-.6287;-2.296,.3273,-.6905;1.3294,1.1411,-3.0445;.5024,-1.0716,-3.8397;/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 -737.31384927 924.29887871 -1661.61272798 -2895.14568843 1233.53296045 -1389.57518099 652.26133172 2.13039638 52.999989281911 52.999989281911 105.999978563822 -66.698954730264 -3.755091316167 -70.454046046430 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 -525.0918 -525.0259 -522.7836 -522.2594 -283.8096 -281.3252 -278.9402 -278.8497 -278.7740 -278.7486 -278.6924 -278.5896 -95.6406 -59.7622 -59.5855 -58.6972 -32.2180 -30.0518 -29.7319 -26.8614 -23.8478 -20.8204 -20.6841 -19.4026 -17.2641 -16.9024 -16.6166 -16.1740 -15.4663 -14.7072 -14.3841 -13.4816 -12.8294 -12.7446 -12.5549 -12.1206 -12.0544 -11.8001 -11.2691 -10.9765 -10.7113 -10.4429 -9.8221 -9.4518 -9.1058 -8.7113 -8.4408 -7.9701 -7.5869 -7.4458 -7.2780 -6.7575 -6.7279 -2.1151 -1.3678 -0.2898 -0.1585 0.7579 0.9252 1.2749 1.5100 1.9344 2.0499 2.4557 3.1112 3.2109 3.6233 4.1527 4.2187 4.7904 5.2220 5.3093 6.7661 7.1202 7.6847 7.7898 8.2193 8.3542 8.5250 9.7342 9.9502 10.4534 11.0602 11.2533 11.5302 11.8967 12.1185 12.3293 12.9263 13.2710 13.5503 13.8243 13.9131 14.0252 14.3046 14.9247 15.0820 15.5127 15.5237 15.9870 16.2181 16.4843 16.7030 16.9117 17.2112 17.5648 17.9649 18.0932 18.3289 18.4625 18.8706 19.0190 19.9181 20.1617 20.3531 20.5487 20.7677 21.3975 21.8166 22.2866 22.8274 23.5937 24.7482 25.2160 25.7657 26.4019 28.1004 28.4413 28.7932 28.9417 29.3468 29.7240 30.0642 30.4298 31.2537 31.6872 32.5574 33.0161 33.7980 34.0743 34.3086 34.7830 35.1896 35.8050 36.1362 36.6288 37.3436 37.5436 38.5700 39.1022 39.3768 40.0570 41.6691 43.2225 43.8914 44.2851 44.5872 45.6913 45.8103 45.9692 46.5511 46.9030 46.9956 47.7248 48.0062 48.1416 48.3163 48.7469 48.8651 49.2178 49.6817 50.9009 51.5856 52.9062 53.2021 53.5842 54.1345 54.3846 54.7277 54.8176 55.7100 57.1732 57.6230 58.5648 58.7250 58.9668 59.4622 61.0390 61.8349 62.2000 62.5460 62.9283 63.5295 63.8127 64.0089 64.8377 65.2531 65.3563 65.7866 66.0705 66.4301 66.7970 68.9734 69.1777 69.6492 71.3260 71.5181 72.1008 72.2012 72.4534 73.1788 73.7967 74.5646 74.7426 75.7013 76.5202 77.4574 77.9933 78.3956 78.6728 80.4823 81.0364 81.6777 82.0095 83.0316 84.1653 84.9527 86.1205 87.1730 87.5765 90.3622 94.5464 94.6085 97.0169 97.6719 98.3288 99.7918 100.9183 1401.4963 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 0.277649 -0.373912 -0.353800 -0.213217 -0.235576 0.341003 0.081785 0.368395 0.031139 -0.009558 -0.118465 -0.110858 -0.025625 -0.022517 -0.026198 0.030856 0.020732 0.043968 0.248120 0.024248 0.021832 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 -0.234906 -0.128569 -0.168555 -0.015780 0.019876 0.211647 0.030760 0.138642 0.011548 -0.012708 -0.008359 -0.060020 -0.027286 -0.049700 -0.039293 0.042080 0.033331 0.054771 0.133374 0.035645 0.033503 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 17.7224 8.3739 8.3538 8.2132 8.2356 5.6590 0.9182 5.6316 0.9689 6.0096 6.1185 6.1109 6.0256 6.0225 6.0262 0.9691 0.9793 0.9560 0.7519 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 0.2776 -0.3739 -0.3538 -0.2132 -0.2356 0.3410 0.0818 0.3684 0.0311 -0.0096 -0.1185 -0.1109 -0.0256 -0.0225 -0.0262 0.0309 0.0207 0.0440 0.2481 0.0242 0.0218 2.5309 2.1736 2.1513 2.2046 2.2937 4.0464 0.9826 4.0035 0.9854 3.8867 3.9057 3.8821 3.8417 3.8270 3.8454 0.9850 0.9807 0.9907 0.9845 0.9812 0.9814 2.5309 2.1736 2.1513 2.2046 2.2937 4.0464 0.9826 4.0035 0.9854 3.8867 3.9057 3.8821 3.8417 3.8270 3.8454 0.9850 0.9807 0.9907 0.9845 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 0.3577 0.3741 0.9310 0.1019 1.3942 1.6150 1.1812 0.9074 1.8151 0.9393 0.9442 1.3960 1.3892 0.9819 1.3789 1.3754 0.9826 1.3791 0.9833 1.3950 0.9868 0.9832 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 -0.023314421 -737.337163690219 -10.47461 8.78536 -1.68925 -13.13383 12.52242 -0.61141 -69.12403 67.79319 -1.33083 2.23573 5.68278