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(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 1.082e-03 Time for diagonalization 0.051 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.027 sec Total time needed 0.081 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 "reaction-16-ts-opt_pbe0.hess" maxcore 4000 443.1525999999998 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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 Ta N N N N N C H H H C H H H H C H H H C H H C H H H H C H H C H C H H H C H H H H C H H C H C H H H H C C H H C H C H H 0.949306 -0.631512 -0.632842 -0.621980 -0.481504 -0.507067 0.094777 0.028480 0.078646 0.037908 0.085305 0.078216 0.026852 0.044643 0.064779 0.106465 0.034027 0.037845 0.037983 0.087705 0.025098 0.059965 0.107253 0.024934 0.058500 0.033251 0.027423 0.083213 0.032840 0.082610 -0.051377 0.050420 -0.025480 0.047279 0.029348 0.037089 -0.043138 0.039037 0.048383 0.038918 0.030386 -0.012758 0.035282 0.035903 -0.047780 0.043391 -0.024934 0.036779 0.030086 0.033048 0.040547 0.252364 -0.189619 0.056999 0.079783 -0.001708 0.029575 -0.109977 0.033255 0.025781 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 Ta N N N N N C H H H C H H 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30 4 51 5 44 5 51 6 7 6 8 6 9 10 11 10 12 10 13 14 15 15 16 15 17 18 19 19 20 19 21 22 23 22 24 22 25 26 27 27 28 27 29 30 31 30 32 30 36 32 33 32 34 32 35 36 37 36 38 36 39 40 41 41 42 41 43 41 44 44 45 44 46 46 47 46 48 46 49 50 51 51 57 52 53 52 54 52 55 55 56 55 57 57 58 57 59 -0.079987939 -961.719015490837 -74.69312 75.19237 0.49925 38.88048 -39.25444 -0.37396 16.35679 -15.62769 0.72910 0.95952 2.43891