diff --git a/XTB/basicXTB6.5.1/1448.out b/XTB/basicXTB6.5.1/1448.out new file mode 100644 index 0000000..e0e040a --- /dev/null +++ b/XTB/basicXTB6.5.1/1448.out @@ -0,0 +1,535 @@ + ----------------------------------------------------------- + | ===================== | + | x T B | + | ===================== | + | S. Grimme | + | Mulliken Center for Theoretical Chemistry | + | University of Bonn | + ----------------------------------------------------------- + + * xtb version 6.5.1 (b24c23e) compiled by 'conda@728c89f4b128' on 2022-07-12 + + xtb is free software: you can redistribute it and/or modify it under + the terms of the GNU Lesser General Public License as published by + the Free Software Foundation, either version 3 of the License, or + (at your option) any later version. + + xtb is distributed in the hope that it will be useful, + but WITHOUT ANY WARRANTY; without even the implied warranty of + MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the + GNU Lesser General Public License for more details. + + Cite this work as: + * C. Bannwarth, E. Caldeweyher, S. Ehlert, A. Hansen, P. Pracht, + J. Seibert, S. Spicher, S. Grimme, WIREs Comput. Mol. Sci., 2020, 11, + e01493. DOI: 10.1002/wcms.1493 + + for GFN2-xTB: + * C. Bannwarth, S. Ehlert and S. Grimme., J. Chem. Theory Comput., 2019, + 15, 1652-1671. DOI: 10.1021/acs.jctc.8b01176 + for GFN1-xTB: + * S. Grimme, C. Bannwarth, P. Shushkov, J. Chem. Theory Comput., 2017, + 13, 1989-2009. DOI: 10.1021/acs.jctc.7b00118 + for GFN0-xTB: + * P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme, ChemRxiv, 2019, preprint. + DOI: 10.26434/chemrxiv.8326202.v1 + for GFN-FF: + * S. Spicher and S. Grimme, Angew. Chem. Int. Ed., 2020, 59, 15665-15673. + DOI: 10.1002/anie.202004239 + + for ALPB and GBSA implicit solvation: + * S. Ehlert, M. Stahn, S. Spicher, S. Grimme, J. Chem. Theory Comput., + 2021, 17, 4250-4261. DOI: 10.1021/acs.jctc.1c00471 + + for DFT-D4: + * E. Caldeweyher, C. Bannwarth and S. Grimme, J. Chem. Phys., 2017, + 147, 034112. DOI: 10.1063/1.4993215 + * E. Caldeweyher, S. Ehlert, A. Hansen, H. Neugebauer, S. Spicher, + C. Bannwarth and S. Grimme, J. Chem. Phys., 2019, 150, 154122. + DOI: 10.1063/1.5090222 + * E. Caldeweyher, J.-M. Mewes, S. Ehlert and S. Grimme, Phys. Chem. Chem. Phys. + 2020, 22, 8499-8512. DOI: 10.1039/D0CP00502A + + for sTDA-xTB: + * S. Grimme and C. Bannwarth, J. Chem. Phys., 2016, 145, 054103. + DOI: 10.1063/1.4959605 + + in the mass-spec context: + * V. Asgeirsson, C. Bauer and S. Grimme, Chem. Sci., 2017, 8, 4879. + DOI: 10.1039/c7sc00601b + * J. Koopman and S. Grimme, ACS Omega 2019, 4, 12, 15120-15133. + DOI: 10.1021/acsomega.9b02011 + + for metadynamics refer to: + * S. Grimme, J. Chem. Theory Comput., 2019, 155, 2847-2862 + DOI: 10.1021/acs.jctc.9b00143 + + for SPH calculations refer to: + * S. Spicher and S. Grimme, J. Chem. Theory Comput., 2021, 17, 1701-1714 + DOI: 10.1021/acs.jctc.0c01306 + + with help from (in alphabetical order) + P. Atkinson, C. Bannwarth, F. Bohle, G. Brandenburg, E. Caldeweyher + M. Checinski, S. Dohm, S. Ehlert, S. Ehrlich, I. Gerasimov, C. Hölzer + A. Katbashev, J. Koopman, C. Lavigne, S. Lehtola, F. März, M. Müller, + F. Musil, H. Neugebauer, J. Pisarek, C. Plett, P. Pracht, F. Pultar, + J. Seibert, P. Shushkov, S. Spicher, M. Stahn, M. Steiner, T. Strunk, + J. Stückrath, T. Rose, and J. Unsleber + + * started run on 2024/06/26 at 17:01:54.875 + + ------------------------------------------------- + | Calculation Setup | + ------------------------------------------------- + + program call : xtb coord.xyz --opt + coordinate file : coord.xyz + omp threads : 64 + + ID Z sym. atoms + 1 6 C 1 + 2 35 Br 2 + 3 1 H 3-5 + + ------------------------------------------------- + | G F N 2 - x T B | + ------------------------------------------------- + + Reference 10.1021/acs.jctc.8b01176 + * Hamiltonian: + H0-scaling (s, p, d) 1.850000 2.230000 2.230000 + zeta-weighting 0.500000 + * Dispersion: + s8 2.700000 + a1 0.520000 + a2 5.000000 + s9 5.000000 + * Repulsion: + kExp 1.500000 1.000000 + rExp 1.000000 + * Coulomb: + alpha 2.000000 + third order shell-resolved + anisotropic true + a3 3.000000 + a5 4.000000 + cn-shift 1.200000 + cn-exp 4.000000 + max-rad 5.000000 + +q/qsh data taken from xtbrestart +CAMM data taken from xtbrestart + + ................................................... + : SETUP : + :.................................................: + : # basis functions 17 : + : # atomic orbitals 16 : + : # shells 8 : + : # electrons 14 : + : max. iterations 250 : + : Hamiltonian GFN2-xTB : + : restarted? true : + : GBSA solvation false : + : PC potential false : + : electronic temp. 300.0000000 K : + : accuracy 1.0000000 : + : -> integral cutoff 0.2500000E+02 : + : -> integral neglect 0.1000000E-07 : + : -> SCF convergence 0.1000000E-05 Eh : + : -> wf. convergence 0.1000000E-03 e : + : Broyden damping 0.4000000 : + ................................................... + + iter E dE RMSdq gap omega full diag + 1 -7.8009644 -0.780096E+01 0.627E-07 5.29 0.0 T + 2 -7.8009644 0.177636E-14 0.563E-07 5.29 79482.9 T + 3 -7.8009644 -0.444089E-14 0.329E-07 5.29 100000.0 T + + *** convergence criteria satisfied after 3 iterations *** + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -0.8390255 -22.8310 + 2 2.0000 -0.6250009 -17.0071 + 3 2.0000 -0.5252274 -14.2922 + 4 2.0000 -0.5252273 -14.2922 + 5 2.0000 -0.5012555 -13.6399 + 6 2.0000 -0.4098129 -11.1516 + 7 2.0000 -0.4098129 -11.1516 (HOMO) + 8 -0.2152470 -5.8572 (LUMO) + 9 0.0349138 0.9501 + 10 0.0349139 0.9501 + 11 0.0531389 1.4460 + 12 0.0531390 1.4460 + ... ... ... + 16 0.3915985 10.6559 + ------------------------------------------------------------- + HL-Gap 0.1945659 Eh 5.2944 eV + Fermi-level -0.3125300 Eh -8.5044 eV + + SCC (total) 0 d, 0 h, 0 min, 0.017 sec + SCC setup ... 0 min, 0.002 sec ( 14.118%) + Dispersion ... 0 min, 0.000 sec ( 2.543%) + classical contributions ... 0 min, 0.001 sec ( 4.362%) + integral evaluation ... 0 min, 0.008 sec ( 47.723%) + iterations ... 0 min, 0.004 sec ( 21.565%) + molecular gradient ... 0 min, 0.001 sec ( 8.772%) + printout ... 0 min, 0.000 sec ( 0.525%) + + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: SUMMARY :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: total energy -7.745445639391 Eh :: + :: gradient norm 0.007279458525 Eh/a0 :: + :: HOMO-LUMO gap 5.294408312983 eV :: + ::.................................................:: + :: SCC energy -7.800964371164 Eh :: + :: -> isotropic ES 0.005462416243 Eh :: + :: -> anisotropic ES 0.001283712928 Eh :: + :: -> anisotropic XC 0.000176537458 Eh :: + :: -> dispersion -0.001458890191 Eh :: + :: repulsion energy 0.055518688450 Eh :: + :: add. restraining 0.000000000000 Eh :: + :: total charge -0.000000000000 e :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + + ----------------------------------------------------------- + | ===================== | + | A N C O P T | + | ===================== | + | Approximate Normal Coordinate | + | Rational Function Optimizer | + ----------------------------------------------------------- + + ................................................... + : SETUP : + :.................................................: + : optimization level normal : + : max. optcycles 200 : + : ANC micro-cycles 20 : + : degrees of freedom 9 : + :.................................................: + : RF solver davidson : + : write xtbopt.log true : + : linear? false : + : energy convergence 0.5000000E-05 Eh : + : grad. convergence 0.1000000E-02 Eh/α : + : maximium RF displ. 1.0000000 : + : Hlow (freq-cutoff) 0.1000000E-01 : + : Hmax (freq-cutoff) 5.0000000 : + : S6 in model hess. 20.0000000 : + ................................................... + +generating ANC from model Hessian ... +Using Lindh-Hessian (1995) + Shifting diagonal of input Hessian by 0.0000000000000000 + Lowest eigenvalues of input Hessian + 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 + 0.034896 0.034896 0.088328 0.117646 0.117646 0.337394 + 0.769864 1.081118 1.081120 + Highest eigenvalues + 0.117646 0.117646 0.337394 0.769864 1.081118 1.081120 + + +........................................................................ +.............................. CYCLE 1 .............................. +........................................................................ + 1 -7.8009644 -0.780096E+01 0.681E-08 5.29 0.0 T + 2 -7.8009644 0.000000E+00 0.352E-08 5.29 100000.0 T + 3 -7.8009644 -0.532907E-14 0.265E-08 5.29 100000.0 T + SCC iter. ... 0 min, 0.002 sec + gradient ... 0 min, 0.002 sec + * total energy : -7.7454456 Eh change 0.8881784E-15 Eh + gradient norm : 0.0072795 Eh/α predicted 0.0000000E+00 (-100.00%) + displ. norm : 0.0178946 α lambda -0.1051213E-03 + maximum displ.: 0.0119734 α in ANC's #6, #3, #7, ... + +........................................................................ +.............................. CYCLE 2 .............................. +........................................................................ + 1 -7.8028679 -0.780287E+01 0.517E-02 5.29 0.0 T + 2 -7.8028687 -0.833188E-06 0.283E-02 5.29 1.6 T + 3 -7.8028688 -0.692007E-07 0.166E-02 5.29 2.7 T + 4 -7.8028689 -0.816577E-07 0.585E-03 5.29 7.6 T + 5 -7.8028689 -0.129968E-07 0.302E-03 5.29 14.8 T + 6 -7.8028689 -0.760108E-08 0.902E-04 5.29 49.6 T + 7 -7.8028689 -0.618975E-09 0.158E-04 5.29 282.3 T + SCC iter. ... 0 min, 0.003 sec + gradient ... 0 min, 0.001 sec + * total energy : -7.7455052 Eh change -0.5953640E-04 Eh + gradient norm : 0.0017796 Eh/α predicted -0.5257757E-04 ( -11.69%) + displ. norm : 0.0090025 α lambda -0.7783618E-05 + maximum displ.: 0.0072152 α in ANC's #3, #7, #6, ... + +........................................................................ +.............................. CYCLE 3 .............................. +........................................................................ + 1 -7.8035512 -0.780355E+01 0.369E-02 5.29 0.0 T + 2 -7.8035512 -0.474868E-07 0.211E-02 5.29 2.1 T + 3 -7.8035513 -0.216493E-07 0.302E-03 5.29 14.8 T + 4 -7.8035513 -0.340781E-08 0.226E-03 5.29 19.8 T + 5 -7.8035513 -0.268937E-08 0.146E-03 5.29 30.7 T + 6 -7.8035513 -0.175075E-08 0.758E-04 5.29 59.0 T + 7 -7.8035513 -0.372647E-09 0.395E-05 5.29 1131.1 T + SCC iter. ... 0 min, 0.003 sec + gradient ... 0 min, 0.001 sec + * total energy : -7.7455070 Eh change -0.1846662E-05 Eh + gradient norm : 0.0010199 Eh/α predicted -0.3892588E-05 ( 110.79%) + displ. norm : 0.0049533 α lambda -0.2783312E-05 + maximum displ.: 0.0043529 α in ANC's #3, #6, #7, ... + +........................................................................ +.............................. CYCLE 4 .............................. +........................................................................ + 1 -7.8032865 -0.780329E+01 0.229E-02 5.28 0.0 T + 2 -7.8032866 -0.279863E-07 0.143E-02 5.28 3.1 T + 3 -7.8032866 -0.314776E-07 0.481E-03 5.28 9.3 T + 4 -7.8032866 -0.691399E-08 0.371E-03 5.28 12.1 T + 5 -7.8032866 -0.132783E-07 0.136E-03 5.28 32.9 T + 6 -7.8032866 -0.114035E-08 0.701E-05 5.28 637.7 T + 7 -7.8032866 -0.632383E-12 0.337E-05 5.28 1328.9 T + SCC iter. ... 0 min, 0.003 sec + gradient ... 0 min, 0.001 sec + * total energy : -7.7455091 Eh change -0.2036416E-05 Eh + gradient norm : 0.0001245 Eh/α predicted -0.1391680E-05 ( -31.66%) + displ. norm : 0.0009354 α lambda -0.6792181E-07 + maximum displ.: 0.0008171 α in ANC's #3, #6, #7, ... + + *** GEOMETRY OPTIMIZATION CONVERGED AFTER 4 ITERATIONS *** + +------------------------------------------------------------------------ + total energy gain : -0.0000634 Eh -0.0398 kcal/mol + total RMSD : 0.0084855 a0 0.0045 Å + total power (kW/mol): -0.0416270 (step) -7.0854 (real) +------------------------------------------------------------------------ + + ANCopt (total) 0 d, 0 h, 0 min, 0.024 sec + optimizer setup ... 0 min, 0.000 sec ( 0.296%) + model hessian ... 0 min, 0.000 sec ( 0.588%) + ANC generation ... 0 min, 0.000 sec ( 0.398%) + coordinate transformation ... 0 min, 0.000 sec ( 0.097%) + single point calculation ... 0 min, 0.021 sec ( 87.420%) + optimization log ... 0 min, 0.000 sec ( 0.602%) + hessian update ... 0 min, 0.000 sec ( 0.996%) + rational function ... 0 min, 0.002 sec ( 8.636%) + +================ + final structure: +================ +5 + xtb: 6.5.1 (b24c23e) +C -0.18542799792684 -0.00015906825566 -0.00317867081942 +Br 1.75174521998147 0.00150217627291 0.03002782391470 +H -0.50735322164021 -0.61262621567595 -0.83892126161123 +H -0.52101203601143 1.02453063964012 -0.12405865898492 +H -0.53795096440298 -0.41324853198142 0.93613076750086 + + Bond Distances (Angstroems) + --------------------------- +C1-Br2=1.9375 C1-H3=1.0850 C1-H4=1.0850 C1-H5=1.0850 Br2-C1=1.9375 H3-C1=1.0850 +H4-C1=1.0850 H5-C1=1.0850 + C H Rav=1.0850 sigma=0.0000 Rmin=1.0850 Rmax=1.0850 3 + Br C Rav=1.9375 sigma=0.0000 Rmin=1.9375 Rmax=1.9375 1 + + selected bond angles (degree) + -------------------- +H3-C1-Br2=108.08 H4-C1-Br2=108.08 H4-C1-H3=110.83 H5-C1-Br2=108.08 +H5-C1-H3=110.83 H5-C1-H4=110.83 + + selected dihedral angles (degree) + --------------------------------- + + ------------------------------------------------- + | Final Singlepoint | + ------------------------------------------------- + + ................................................... + : SETUP : + :.................................................: + : # basis functions 17 : + : # atomic orbitals 16 : + : # shells 8 : + : # electrons 14 : + : max. iterations 250 : + : Hamiltonian GFN2-xTB : + : restarted? false : + : GBSA solvation false : + : PC potential false : + : electronic temp. 300.0000000 K : + : accuracy 1.0000000 : + : -> integral cutoff 0.2500000E+02 : + : -> integral neglect 0.1000000E-07 : + : -> SCF convergence 0.1000000E-05 Eh : + : -> wf. convergence 0.1000000E-03 e : + : Broyden damping 0.4000000 : + ................................................... + + iter E dE RMSdq gap omega full diag + 1 -7.8032866 -0.780329E+01 0.871E-07 5.28 0.0 T + 2 -7.8032866 0.355271E-14 0.347E-07 5.28 100000.0 T + 3 -7.8032866 0.976996E-14 0.191E-07 5.28 100000.0 T + + *** convergence criteria satisfied after 3 iterations *** + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -0.8389325 -22.8285 + 2 2.0000 -0.6259660 -17.0334 + 3 2.0000 -0.5256553 -14.3038 + 4 2.0000 -0.5256553 -14.3038 + 5 2.0000 -0.5011880 -13.6380 + 6 2.0000 -0.4097847 -11.1508 + 7 2.0000 -0.4097847 -11.1508 (HOMO) + 8 -0.2158020 -5.8723 (LUMO) + 9 0.0356764 0.9708 + 10 0.0356764 0.9708 + 11 0.0532321 1.4485 + 12 0.0532322 1.4485 + ... ... ... + 16 0.3886903 10.5768 + ------------------------------------------------------------- + HL-Gap 0.1939827 Eh 5.2785 eV + Fermi-level -0.3127934 Eh -8.5115 eV + + SCC (total) 0 d, 0 h, 0 min, 0.003 sec + SCC setup ... 0 min, 0.000 sec ( 3.328%) + Dispersion ... 0 min, 0.000 sec ( 6.570%) + classical contributions ... 0 min, 0.000 sec ( 5.430%) + integral evaluation ... 0 min, 0.000 sec ( 9.259%) + iterations ... 0 min, 0.001 sec ( 34.159%) + molecular gradient ... 0 min, 0.001 sec ( 38.902%) + printout ... 0 min, 0.000 sec ( 1.519%) + + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: SUMMARY :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + :: total energy -7.745509058873 Eh :: + :: gradient norm 0.000124493380 Eh/a0 :: + :: HOMO-LUMO gap 5.278538886532 eV :: + ::.................................................:: + :: SCC energy -7.803286629462 Eh :: + :: -> isotropic ES 0.005490316115 Eh :: + :: -> anisotropic ES 0.001309214201 Eh :: + :: -> anisotropic XC 0.000196722873 Eh :: + :: -> dispersion -0.001457696784 Eh :: + :: repulsion energy 0.057777528027 Eh :: + :: add. restraining 0.000000000000 Eh :: + :: total charge -0.000000000000 e :: + ::::::::::::::::::::::::::::::::::::::::::::::::::::: + + ------------------------------------------------- + | Property Printout | + ------------------------------------------------- + + * Orbital Energies and Occupations + + # Occupation Energy/Eh Energy/eV + ------------------------------------------------------------- + 1 2.0000 -0.8389325 -22.8285 + 2 2.0000 -0.6259660 -17.0334 + 3 2.0000 -0.5256553 -14.3038 + 4 2.0000 -0.5256553 -14.3038 + 5 2.0000 -0.5011880 -13.6380 + 6 2.0000 -0.4097847 -11.1508 + 7 2.0000 -0.4097847 -11.1508 (HOMO) + 8 -0.2158020 -5.8723 (LUMO) + 9 0.0356764 0.9708 + 10 0.0356764 0.9708 + 11 0.0532321 1.4485 + 12 0.0532322 1.4485 + 13 0.1191291 3.2417 + 14 0.2051758 5.5831 + 15 0.2051759 5.5831 + 16 0.3886903 10.5768 + ------------------------------------------------------------- + HL-Gap 0.1939827 Eh 5.2785 eV + Fermi-level -0.3127934 Eh -8.5115 eV + + # Z covCN q C6AA α(0) + 1 6 C 3.691 -0.023 21.172 6.585 + 2 35 Br 0.919 -0.180 189.952 22.222 + 3 1 H 0.926 0.068 2.111 2.272 + 4 1 H 0.926 0.068 2.111 2.272 + 5 1 H 0.926 0.068 2.111 2.272 + + Mol. C6AA /au·bohr⁶ : 516.017085 + Mol. C8AA /au·bohr⁸ : 22303.504338 + Mol. α(0) /au : 35.621963 + + +Wiberg/Mayer (AO) data. +largest (>0.10) Wiberg bond orders for each atom + + --------------------------------------------------------------------------- + # Z sym total # sym WBO # sym WBO # sym WBO + --------------------------------------------------------------------------- + 1 6 C 3.954 -- 2 Br 0.992 5 H 0.987 3 H 0.987 + 4 H 0.987 + 2 35 Br 1.017 -- 1 C 0.992 + 3 1 H 0.995 -- 1 C 0.987 + 4 1 H 0.995 -- 1 C 0.987 + 5 1 H 0.995 -- 1 C 0.987 + --------------------------------------------------------------------------- + +Topologies differ in total number of bonds +Writing topology from bond orders to xtbtopo.mol + +molecular dipole: + x y z tot (Debye) + q only: -0.789 -0.001 -0.014 + full: -1.470 -0.001 -0.025 3.736 +molecular quadrupole (traceless): + xx xy yy xz yz zz + q only: -2.165 -0.003 1.083 -0.056 -0.000 1.082 + q+dip: -7.790 -0.010 3.896 -0.200 -0.000 3.893 + full: -6.354 -0.008 3.178 -0.163 -0.000 3.175 + + ------------------------------------------------- + | Geometry Summary | + ------------------------------------------------- + + molecular mass/u : 94.9380859 + center of mass at/Å : 1.4342479 0.0012299 0.0245854 + moments of inertia/u·Å² : 0.3216841E+01 0.5275963E+02 0.5275963E+02 +rotational constants/cm⁻¹ : 0.5240431E+01 0.3195177E+00 0.3195177E+00 + + * 4 selected distances + + # Z # Z value/Å + 1 6 C 2 35 Br 1.9374587 (max) + 1 6 C 3 1 H 1.0849967 (min) + 1 6 C 4 1 H 1.0849967 + 1 6 C 5 1 H 1.0849967 + + * 2 distinct bonds (by element types) + + Z Z # av. dist./Å max./Å min./Å + 1 H 6 C 3 1.0849967 1.0849967 1.0849967 + 6 C 35 Br 1 1.9374587 1.9374587 1.9374587 + + +optimized geometry written to: xtbopt.xyz + + + ------------------------------------------------- + | TOTAL ENERGY -7.745509058873 Eh | + | GRADIENT NORM 0.000124493380 Eh/α | + | HOMO-LUMO GAP 5.278538886532 eV | + ------------------------------------------------- + +------------------------------------------------------------------------ + * finished run on 2024/06/26 at 17:01:54.974 +------------------------------------------------------------------------ + total: + * wall-time: 0 d, 0 h, 0 min, 0.100 sec + * cpu-time: 0 d, 0 h, 0 min, 4.641 sec + * ratio c/w: 46.643 speedup + SCF: + * wall-time: 0 d, 0 h, 0 min, 0.017 sec + * cpu-time: 0 d, 0 h, 0 min, 0.861 sec + * ratio c/w: 50.337 speedup + ANC optimizer: + * wall-time: 0 d, 0 h, 0 min, 0.027 sec + * cpu-time: 0 d, 0 h, 0 min, 1.380 sec + * ratio c/w: 51.031 speedup \ No newline at end of file diff --git a/regressionfiles.yaml b/regressionfiles.yaml index e9700e9..d420f19 100644 --- a/regressionfiles.yaml +++ b/regressionfiles.yaml @@ -975,3 +975,4 @@ regressions: - loc_entry: Turbomole/Turbomole7.5/big_mol - loc_entry: Turbomole/Turbomole7.5/encoding - loc_entry: Turbomole/Turbomole7.5/mp2_opt +- loc_entry: XTB/basicXTB6.5.1/1448.out