Orca 6.0.1 RELEASE 378.2718 AuxInfo=1/0/N:39,1,14,18,8,26,25,27,24,28,3,4,6,10,2,9,23,5,22,21,20,29,12,16,11,30,15,19,13,17/E:(3,4)(7,8)(9,10)(23,24)(27,28)(29,30)/CRV:1.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,17.3,18.3,19.3,22.3,23.3,24.3,26.2,27.1,28.1/rA:55nCC3C3C3C3C3HC3CCCC3OCO1C3OCO1CCC3C3C3C3C3C3C3C3N2HHHHHHHHC3HHHHHHHHHHHHHHHH/rB:s1;s2;s3;s4;s5;;;s8;s9;s10;s11;s12;s13;s12;s11;s16;s17;s16;s11;s9s20;s6s21;s22;s23;s24;s25;s26;s7s23s27;s5s20;s2s29;s1;s1;s1;s3;s4;s6;;;s8s37s38;s9;s10;s10;s14;s14;s14;s18;s18;s18;s20;s21;s24;s25;s26;s27;s8;/rC:1.226,4.5641,1.4676;.2716,3.5665,.8855;-.9575,3.9578,.3445;-1.7906,3.0069,-.1847;-1.4031,1.6467,-.1816;-2.247,.6262,-.6312;-1.8565,-3.4331,.2854;-1.0471,-1.0993,-2.7705;.1032,-1.2813,-1.8416;1.2183,-.2499,-1.9734;1.761,-.1235,-.5481;2.718,1.0569,-.4056;3.4615,.9438,.6917;4.3743,2.0118,.9427;2.8295,1.9451,-1.2078;2.5444,-1.3846,-.168;3.5627,-1.5703,-1.0062;4.3994,-2.6999,-.748;2.2913,-2.1227,.746;.4579,-.0454,.3021;-.4499,-1.1147,-.374;-1.9299,-.7917,-.3797;-2.8084,-1.5138,.554;-3.8498,-.8622,1.2281;-4.6843,-1.5477,2.0962;-4.5166,-2.909,2.3035;-3.4923,-3.5748,1.6408;-2.6489,-2.8888,.7866;-.114,1.3575,.3388;.6608,2.2891,.8679;.7374,5.5197,1.6569;2.0516,4.7385,.7721;1.6511,4.1887,2.399;-1.2444,5.0022,.3586;-2.7598,3.2803,-.5873;-3.2026,.8891,-1.0701;-3.1608,-1.3456,-2.8652;-2.2815,-2.5912,-1.8612;-2.2405,-1.6328,-2.3662;.524,-2.2896,-1.9276;.8084,.7204,-2.2629;1.9869,-.5173,-2.696;4.8878,1.7533,1.8643;3.828,2.9471,1.0601;5.0851,2.1059,.1221;3.8185,-3.6204,-.7947;4.8609,-2.6102,.2349;5.1564,-2.6875,-1.5269;.6823,-.333,1.3298;-.2937,-2.0443,.1673;-3.9915,.2026,1.0866;-5.4691,-1.0117,2.6175;-5.173,-3.4479,2.9758;-3.3489,-4.6383,1.793;-.9967,-.3377,-3.5408; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1745 RIJ-COSX (HFX calculated with COS-X)) on IntName input HFTyp UHF Charge 0 Mult 3 NEL 214 Dim 1080 ENuc 3052.4240721816 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 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 TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1745 RIJ-COSX (HFX calculated with COS-X)) on IntName input HFTyp UHF Charge 0 Mult 3 NEL 214 Dim 1080 ENuc 3052.3819140294 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVKDIIS off CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 24 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold (grad. norm) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 1.000e-02 NR start threshold (gradient norm) 1.000e-04 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Quad. conv. algorithm NR David. guess on Maximum white noise 0.010 Pseudo random numbers off Inactive MOs canonical Orbital update algorithm Taylor Preconditioner Diag Full preconditioner red. dimension 250 CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 SOSCFHessUp L-BFGS CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 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 TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 0 3 UKS wB97X-D3 def2-TZVP def2/J RIJCOSX CPCM(Toluene) NEB-TS TightSCF Freq NEB 378.2718 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2.103403 1.0 2.000000 0.103403 -0.034383327 2.103525 1.0 2.000000 0.103525 -0.034339522 2.103320 1.0 2.000000 0.103320 -0.034337210 2.103543 1.0 2.000000 0.103543 -0.034338925 Epsilon 2.3870 Refrac 1.4961 Rsolv 1.3000 Surface type GAUSSIAN VDW Discretization scheme Constant charge density Threshold for H atoms 5.0000 (charges/Ang^2) Threshold for non-H atoms 5.0000 (charges/Ang^2) Epsilon function type CPCM C H O N 2.0400 1.3200 1.8240 1.8600 Element-dependent radii Solvent: TOLUENE Calculating surface done! ( 0.0s) Cavity surface points 4399 Cavity Volume 3182.0625 Cavity Surface-area 1535.4311 Calculating surface distance matrix done! ( 0.2s) Performing Cholesky decomposition & store done! ( 0.7s) Overall time for CPCM initialization 0.8s 2.103529 1.0 2.000000 0.103529 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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