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:.2616,.3983,1.8038;2.1005,1.2971,1.8904;.939,1.3964,3.7525;-2.527,.6474,.2361;-1.6483,-.4736,1.956;-2.5359,-.3074,1.1484;-3.4463,-.9373,1.2008;1.9676,1.6558,3.1056;2.8112,2.2129,3.5656;.8532,.7407,-.9967;.3533,-.1655,-.0543;-.0956,-1.4225,-.4819;.8709,.4051,-2.3512;.4057,-.8394,-2.7788;-.0667,-1.7553,-1.8405;-.4519,-2.1606,.2425;-.4077,-2.7434,-2.162;1.2387,1.7085,-.6669;-2.3061,.3193,-.6504;1.2582,1.1231,-3.0792;.4256,-1.0997,-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 nebtsh_ccnv_Pd_benzene_CH_irc HFTyp RHF Charge 0 Mult 1 NEL 106 Dim 239 ENuc 924.3501005995 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 0.068 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.075 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 "nebtsh_ccnv_Pd_benzene_CH_freq.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:.2616,.3983,1.8038;2.1005,1.2971,1.8904;.939,1.3964,3.7525;-2.527,.6474,.2361;-1.6483,-.4736,1.956;-2.5359,-.3074,1.1484;-3.4463,-.9373,1.2008;1.9676,1.6558,3.1056;2.8112,2.2129,3.5656;.8532,.7407,-.9967;.3533,-.1655,-.0543;-.0956,-1.4225,-.4819;.8709,.4051,-2.3512;.4057,-.8394,-2.7788;-.0667,-1.7553,-1.8405;-.4519,-2.1606,.2425;-.4077,-2.7434,-2.162;1.2387,1.7085,-.6669;-2.3061,.3193,-.6504;1.2582,1.1231,-3.0792;.4256,-1.0997,-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 -737.31383570 924.35010060 -1661.66393630 -2895.24694997 1233.58301367 -1389.57507119 652.26123548 2.13039653 52.999981695955 52.999981695955 105.999963391910 -66.698956356377 -3.755087908121 -70.454044264498 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 -525.0911 -525.0254 -522.7832 -522.2587 -283.8091 -281.3246 -278.9414 -278.8507 -278.7744 -278.7507 -278.6939 -278.5922 -95.6408 -59.7628 -59.5853 -58.6974 -32.2168 -30.0509 -29.7311 -26.8610 -23.8494 -20.8217 -20.6858 -19.4020 -17.2628 -16.9034 -16.6181 -16.1732 -15.4653 -14.7067 -14.3854 -13.4804 -12.8296 -12.7454 -12.5561 -12.1200 -12.0540 -11.8014 -11.2704 -10.9772 -10.7107 -10.4428 -9.8231 -9.4538 -9.1043 -8.7107 -8.4436 -7.9704 -7.5854 -7.4474 -7.2779 -6.7587 -6.7284 -2.1146 -1.3673 -0.2903 -0.1596 0.7575 0.9251 1.2741 1.5086 1.9352 2.0484 2.4562 3.1104 3.2105 3.6232 4.1529 4.2171 4.7929 5.2204 5.3075 6.7670 7.1215 7.6823 7.7859 8.2169 8.3538 8.5238 9.7357 9.9491 10.4498 11.0603 11.2487 11.5289 11.8960 12.1215 12.3280 12.9279 13.2688 13.5512 13.8259 13.9123 14.0246 14.3043 14.9253 15.0840 15.5134 15.5229 15.9854 16.2196 16.4828 16.7035 16.9141 17.2111 17.5657 17.9629 18.0942 18.3267 18.4652 18.8693 19.0207 19.9163 20.1588 20.3510 20.5488 20.7693 21.3959 21.8236 22.2817 22.8240 23.6004 24.7436 25.2173 25.7664 26.3936 28.0996 28.4399 28.7948 28.9292 29.3510 29.7299 30.0535 30.4273 31.2550 31.6842 32.5689 33.0205 33.7990 34.0711 34.3095 34.7814 35.1884 35.7953 36.1326 36.6280 37.3444 37.5385 38.5600 39.0998 39.3740 40.0569 41.6608 43.2219 43.8991 44.2832 44.5904 45.6910 45.8095 45.9679 46.5501 46.9015 46.9970 47.7275 48.0046 48.1390 48.3134 48.7473 48.8623 49.2177 49.6798 50.9049 51.5921 52.9057 53.2010 53.5847 54.1318 54.3832 54.7274 54.8191 55.7140 57.1692 57.6237 58.5633 58.7246 58.9663 59.4617 61.0388 61.8303 62.2016 62.5437 62.9271 63.5281 63.8126 64.0062 64.8406 65.2518 65.3565 65.7865 66.0703 66.4312 66.7949 68.9729 69.1762 69.6526 71.3278 71.5153 72.1024 72.1985 72.4550 73.1774 73.7986 74.5637 74.7402 75.7028 76.5165 77.4612 77.9934 78.3939 78.6716 80.4812 81.0377 81.6781 82.0093 83.0311 84.1676 84.9500 86.1218 87.1743 87.5745 90.3636 94.5451 94.6089 97.0190 97.6722 98.3269 99.7928 100.9210 1401.5005 -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 0.277556 -0.373765 -0.353843 -0.213326 -0.235598 0.341185 0.081751 0.368384 0.031129 -0.009712 -0.118859 -0.110145 -0.025736 -0.022636 -0.026288 0.030922 0.020777 0.043897 0.248173 0.024270 0.021864 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 -0.234868 -0.128517 -0.168597 -0.015839 0.019815 0.211678 0.030744 0.138614 0.011540 -0.012800 -0.008380 -0.059826 -0.027390 -0.049766 -0.039287 0.042170 0.033354 0.054760 0.133430 0.035651 0.033513 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 8.3738 8.3538 8.2133 8.2356 5.6588 0.9182 5.6316 0.9689 6.0097 6.1189 6.1101 6.0257 6.0226 6.0263 0.9691 0.9792 0.9561 0.7518 0.9757 0.9781 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 -0.3738 -0.3538 -0.2133 -0.2356 0.3412 0.0818 0.3684 0.0311 -0.0097 -0.1189 -0.1101 -0.0257 -0.0226 -0.0263 0.0309 0.0208 0.0439 0.2482 0.0243 0.0219 2.5312 2.1737 2.1512 2.2046 2.2937 4.0462 0.9826 4.0035 0.9854 3.8869 3.9056 3.8821 3.8417 3.8269 3.8454 0.9850 0.9807 0.9906 0.9845 0.9812 0.9814 2.5312 2.1737 2.1512 2.2046 2.2937 4.0462 0.9826 4.0035 0.9854 3.8869 3.9056 3.8821 3.8417 3.8269 3.8454 0.9850 0.9807 0.9906 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 0.5892 0.3578 0.3742 0.9310 0.1019 1.3942 1.6150 1.1811 0.9074 1.8152 0.9393 0.9442 1.3958 1.3893 0.9819 1.3790 1.3755 0.9827 1.3790 0.9833 1.3949 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 -0.023320070 -737.337155773500 -11.82205 10.10894 -1.71311 -13.66463 13.04045 -0.62418 -68.84388 67.54798 -1.29589 2.23689 5.68573