Orca 5.0.4 RELEASE 1 2 3 4 5 7s4p1d 4s1p 7s4p1d 7s6p5d1f 7s4p1d 3s2p1d 2s1p 3s2p1d 5s3p2d1f 3s2p1d 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 C H H H C C H C C H H H C C C H C H C H C C C C H C H C H C C C H C H C H C C H C H N N N Nb H H H H H H H F 1 2 2 2 1 1 2 1 1 2 2 2 1 1 1 2 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 1 2 1 2 1 2 1 1 2 1 2 3 3 3 4 2 2 2 2 2 2 2 5 1 Nb ECP Def2-ECP 45 Nb 1 442.1816831999999 AuxInfo=1/0/N:1,9,26,17,24,28,15,19,23,30,14,21,6,5,8,22,13,44,43;32,34,41,36,39,38,54;31,45;46/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(14,15)(16,17)(18,19);(2,3)(4,5);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18-1,19-1;1.3,2.3,3.3,4.3,5.3,6.3;2.1;/rA:54nCHHHC3C3HC3CHHHC3C3C3HC3HC3HC3C3C3C3HC3HC3HC3CC3HC3HCHCC3HC3HNNN2NbHHHHHHHF/rB:s1;s1;s1;s1;s5;s6;s6;s8;s9;s9;s9;;s13;s14;s15;s15;s17;s17;s19;s13s19;;s22;s23;s24;s24;s26;s26;s28;s22s28;;;s32;s32;s34;s34;s36;s36;s38;s39;s32s39;s41;s8s13;s5s22;s31;s36s38s43s44s45;s31;s31;s31;s21;s14;s23;s30;s38;/rC:3.1304,.715,2.8492;3.5164,-.2695,3.1524;2.993,1.3299,3.7461;3.9054,1.1678,2.2126;1.8425,.571,2.0851;.6832,1.0958,2.6785;.8396,1.5926,3.6352;-.6606,.9866,2.2774;-1.6951,1.4967,3.2456;-2.4251,2.1378,2.7297;-1.2257,2.0616,4.0596;-2.2671,.6658,3.6846;-2.4499,.301,.8743;-3.1605,-.7451,1.4739;-4.5077,-.941,1.1755;-5.0495,-1.7667,1.6435;-5.1599,-.0957,.279;-6.214,-.2543,.0409;-4.4531,.9486,-.3189;-4.9521,1.6106,-1.0303;-3.1077,1.1475,-.0254;3.0678,-.6249,.426;3.4722,-1.8924,.8567;4.6339,-2.4661,.3475;4.9395,-3.459,.6861;5.3973,-1.786,-.6011;6.3047,-2.2413,-1.0039;4.9887,-.5288,-1.0429;5.5748,.0059,-1.794;3.8284,.0507,-.5345;.434,3.102,-1.6696;-2.6476,-1.3926,-3.3698;-3.6153,-1.5184,-3.8588;-2.5074,-1.653,-2.0268;-3.3533,-2.0217,-1.4406;-1.2581,-1.4676,-1.3849;-1.1077,-1.9225,-.3971;-.1353,-1.0295,-2.1668;-.2728,-.8524,-3.5728;.593,-.5375,-4.1587;-1.514,-1.0015,-4.1368;-1.6372,-.8017,-5.205;-1.0606,.466,1.1174;1.8614,-.0448,.9022;.3981,1.773,-1.1871;.2835,.1453,-.5418;.1355,3.1569,-2.7325;-.2477,3.7606,-1.0995;1.4472,3.5376,-1.589;-2.5359,1.942,-.5095;-2.6395,-1.4172,2.1605;2.8557,-2.4268,1.5833;3.4887,1.0305,-.8795;1.2454,-1.6408,-1.6453;/R:/0/N:1,9,31,26,17,24,28,15,19,32,41,23,30,14,21,34,39,6,5,8,22,13,36,38,54,45,44,43,46/E:(1,2)(4,5)(6,7,8,9)(12,13,14,15)(19,20)(21,22)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,26.2 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 1736 RIJ-COSX (HFX calculated with COS-X)) on IntName reaction-8-nebtsh_reoptTS_irc HFTyp RHF Charge 0 Mult 1 NEL 212 Dim 548 ENuc 2929.2335987323 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 2.454e-04 Time for diagonalization 0.104 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.119 sec Total time needed 0.225 sec 0 1 PBE0 D3BJ def2-SVP def2/J RIJCOSX TightSCF defgrid3 IRC pal16 irc maxiter 600 inithess read hess_filename "reaction-8-nebtsh_reoptTS.hess" DE_Init_Displ 1.0 maxcore 2500 442.1816831999999 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67.4619 67.7079 67.8946 69.2066 69.2997 69.5861 69.8030 70.0901 70.5049 71.1707 71.2777 71.7320 71.8335 71.9576 72.1858 72.3848 72.4287 72.7579 72.9059 73.5692 74.2545 74.5816 74.7030 74.7599 74.7967 74.9533 75.1448 75.3377 75.4717 75.5061 76.0761 76.5537 77.2097 77.3044 77.7241 78.3873 78.5347 78.6217 79.2000 79.2743 79.4793 79.7662 79.8522 80.5024 80.9428 80.9945 81.4570 81.6646 81.8985 82.0345 82.1581 84.3849 84.6544 84.8650 85.6647 85.8545 85.8819 86.6563 86.9178 87.2145 87.4120 88.0111 88.2561 89.3547 89.4220 90.8052 91.0656 94.0467 95.9033 100.0252 100.1597 100.5041 1002.2172 0.0000000 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 C H H H C C H C C H H H C C C H C H C H C C C C H C H C H C C C H C H C H C C H C H N N N Nb H H H H H H H F 0.049970 0.062317 0.044675 0.067682 0.036146 -0.076668 -0.007430 0.033678 0.036024 0.070753 0.045409 0.063958 0.027636 -0.005587 -0.031074 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