diff --git a/.github/workflows/test-pip.yml b/.github/workflows/test-pip.yml index c3004c6e..4e6c903b 100644 --- a/.github/workflows/test-pip.yml +++ b/.github/workflows/test-pip.yml @@ -17,7 +17,7 @@ jobs: runs-on: ubuntu-latest strategy: matrix: - python-version: [ "3.7", "3.8", "3.9", "3.10", "3.11", "3.12" ] + python-version: [ "3.7", "3.8", "3.9", "3.10", "3.11", "3.12", "3.13"] steps: - uses: actions/checkout@v3 @@ -34,7 +34,7 @@ jobs: # rdkit: PyPi only supplies it for 3.7-3.11 - name: Install rdkit - if: matrix.python-version != '3.12' + if: matrix.python-version < '3.12' run: | pip install rdkit diff --git a/examples/1-simple-examples/hcn_hnc_irc/gaussian/output.2024-11-13/start.log b/examples/1-simple-examples/hcn_hnc_irc/gaussian/output.2024-11-13/start.log new file mode 100644 index 00000000..05f9dea4 --- /dev/null +++ b/examples/1-simple-examples/hcn_hnc_irc/gaussian/output.2024-11-13/start.log @@ -0,0 +1,449 @@ +geometric-optimize called with the following command line: +/home/heepark/miniconda3/envs/geometric/bin/geometric-optimize start.gjf --irc yes --nt 6 --trust 0.05 --engine gaussian --converge set GAU_LOOSE + + ())))))))))))))))/ + ())))))))))))))))))))))))), + *))))))))))))))))))))))))))))))))) + #, ()))))))))/ .)))))))))), + #%%%%, ()))))) .))))))))* + *%%%%%%, )) .. ,))))))). + *%%%%%%, ***************/. .))))))) + #%%/ (%%%%%%, /*********************. ))))))) + .%%%%%%# *%%%%%%, *******/, **********, .)))))) + .%%%%%%/ *%%%%%%, ** ******** .)))))) + ## .%%%%%%/ (%%%%%%, ,****** /))))) + %%%%%% .%%%%%%# *%%%%%%, ,/////. ****** )))))) + #% %% .%%%%%%/ *%%%%%%, ////////, *****/ ,))))) + #%% %%% %%%# .%%%%%%/ (%%%%%%, ///////. /***** ))))). + #%%%%. %%%%%# /%%%%%%* #%%%%%% /////) ****** ))))), + #%%%%##% %%%# .%%%%%%/ (%%%%%%, ///////. /***** ))))). + ## %%% .%%%%%%/ *%%%%%%, ////////. *****/ ,))))) + #%%%%# /%%%%%%/ (%%%%%% /)/)// ****** )))))) + ## .%%%%%%/ (%%%%%%, ******* )))))) + .%%%%%%/ *%%%%%%, **. /******* .)))))) + *%%%%%%/ (%%%%%% ********/*..,*/********* *)))))) + #%%/ (%%%%%%, *********************/ ))))))) + *%%%%%%, ,**************/ ,))))))/ + (%%%%%% () )))))))) + #%%%%, ()))))) ,)))))))), + #, ()))))))))) ,)))))))))). + ()))))))))))))))))))))))))))))))/ + ())))))))))))))))))))))))). + ())))))))))))))), + +-=#  geomeTRIC started. Version: 1.0.1+242.gb4edfb2.dirty  #=- +Current date and time: 2024-11-13 12:37:35 + #========================================================# +#|  Arguments passed to driver run_optimizer():  |# +#========================================================# +converge ['set', 'GAU_LOOSE'] +engine gaussian +input start.gjf +irc True +nt 6 +trust 0.05 +---------------------------------------------------------- +Using convergence criteria set: convergence_set GAU_LOOSE + The IRC method requested. + Hessian will be computed on the first step. +Gaussian engine selected. Expecting Gaussian input for gradient calculation. +The gaussian engine exe is set as g16 +Bonds will be generated from interatomic distances less than 1.20 times sum of covalent radii +3 internal coordinates being used (instead of 9 Cartesians) +Internal coordinate system (atoms numbered from 1): +Distance 1-2 +Distance 1-3 +Angle 2-1-3 + : 2 + : 1 +> ===== Optimization Info: ==== +> Job type: Intrinsic Reaction Coordinate method +> Maximum number of optimization cycles: 300 +> Initial / maximum trust radius (Angstrom): 0.050 / 0.050 +> Convergence Criteria: +> Will converge when all 5 criteria are reached: +> |Delta-E| < 1.00e-06 +> RMS-Grad < 1.70e-03 +> Max-Grad < 2.50e-03 +> RMS-Disp < 6.70e-03 +> Max-Disp < 1.00e-02 +> === End Optimization Info === +Valid Hessian data not found, calculating from scratch. +Calculating Cartesian Hessian using finite difference on Cartesian gradients (18 grads total) +0 / 18 gradient calculations complete +copy_scratch not implemented for this engine +copy_scratch not implemented for this engine +copy_scratch not implemented for this engine +copy_scratch not implemented for this engine +copy_scratch not implemented for this engine +copy_scratch not implemented for this engine +copy_scratch not implemented for this engine +copy_scratch not implemented for this engine +copy_scratch not implemented for this engine +copy_scratch not implemented for this engine +10 / 18 gradient calculations complete +copy_scratch not implemented for this engine +copy_scratch not implemented for this engine +copy_scratch not implemented for this engine +copy_scratch not implemented for this engine +copy_scratch not implemented for this engine +copy_scratch not implemented for this engine +copy_scratch not implemented for this engine +copy_scratch not implemented for this engine +18 / 18 gradient calculations complete +>> Initial Cartesian Hessian Eigenvalues +Hessian Eigenvalues: -1.55685e-01 -3.82548e-07 -1.12515e-08 ... 6.20807e-06 3.48850e-01 2.20989e+00 + +== Summary of harmonic free energy analysis == +Note: Rotational symmetry is set to 1 regardless of true symmetry +1 Imaginary Frequencies (cm^-1): 1215.859i +Note: Free energy does not include contribution from imaginary mode(s) + +Free energy contributions calculated at @ 300.00 K: +Zero-point vibrational energy: 6.5453 kcal/mol +H (Trans + Rot + Vib = Tot): 1.4904 + 0.8942 + 0.0003 = 2.3849 kcal/mol +S (Trans + Rot + Vib = Tot): 35.8748 + 16.3847 + 0.0010 = 52.2605 cal/mol/K +TS (Trans + Rot + Vib = Tot): 10.7624 + 4.9154 + 0.0003 = 15.6782 kcal/mol + +Ground State Electronic Energy : E0 = -92.24604266 au ( -57885.2657 kcal/mol) +Free Energy Correction (Harmonic) : ZPVE + [H-TS]_T,R,V = -0.01075349 au ( -6.7479 kcal/mol) +Gibbs Free Energy (Harmonic) : E0 + ZPVE + [H-TS]_T,R,V = -92.25679615 au ( -57892.0136 kcal/mol) + +Vibrational analysis written to start_irc.vdata_first +Step 0 : Gradient = 5.402e-06/7.045e-06 (rms/max) Energy = -92.2460426557 + +First, following the imaginary mode vector +Initial step-size: 0.10250 + newCartesian Iter: 3 Cartesian coordinates obtained (rmsd = 6.711e-04 |dQ| = 7.342e-07) +=> Total step dy = 0.04677 +=> Total step mw-dx = 0.07409 Bohr*sqrt(amu) + +Step 1 : Displace = 1.333e-02/1.406e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.283e-03/5.055e-03 (rms/max) E (change) = -92.2461753769 (-1.327e-04) Quality = 0.976 +=> Total step dy = 0.04507 +=> Total step mw-dx = 0.09423 Bohr*sqrt(amu) + +Step 2 : Displace = 1.868e-02/2.156e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 9.818e-03/1.161e-02 (rms/max) E (change) = -92.2468189526 (-6.436e-04) Quality = 0.993 +=> Total step dy = 0.06016 +=> Total step mw-dx = 0.10126 Bohr*sqrt(amu) + +Step 3 : Displace = 1.824e-02/1.896e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.519e-02/1.614e-02 (rms/max) E (change) = -92.2480965233 (-1.278e-03) Quality = 0.978 +=> Total step dy = 0.05336 +=> Total step mw-dx = 0.10194 Bohr*sqrt(amu) + +Step 4 : Displace = 1.908e-02/2.113e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.132e-02/2.389e-02 (rms/max) E (change) = -92.2499957887 (-1.899e-03) Quality = 0.988 +=> Total step dy = 0.05536 +=> Total step mw-dx = 0.10187 Bohr*sqrt(amu) + +Step 5 : Displace = 1.870e-02/2.018e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.702e-02/3.063e-02 (rms/max) E (change) = -92.2524876601 (-2.492e-03) Quality = 0.992 +=> Total step dy = 0.05498 +=> Total step mw-dx = 0.10192 Bohr*sqrt(amu) + +Step 6 : Displace = 1.872e-02/2.010e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.244e-02/3.747e-02 (rms/max) E (change) = -92.2555369632 (-3.049e-03) Quality = 0.991 +=> Total step dy = 0.05530 +=> Total step mw-dx = 0.10193 Bohr*sqrt(amu) + +Step 7 : Displace = 1.862e-02/1.975e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.735e-02/4.385e-02 (rms/max) E (change) = -92.2590911911 (-3.554e-03) Quality = 0.992 +=> Total step dy = 0.05551 +=> Total step mw-dx = 0.10195 Bohr*sqrt(amu) + +Step 8 : Displace = 1.853e-02/1.944e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.168e-02/4.969e-02 (rms/max) E (change) = -92.2630880894 (-3.997e-03) Quality = 0.992 +=> Total step dy = 0.05577 +=> Total step mw-dx = 0.10197 Bohr*sqrt(amu) + +Step 9 : Displace = 1.843e-02/1.910e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.534e-02/5.483e-02 (rms/max) E (change) = -92.2674574531 (-4.369e-03) Quality = 0.992 +=> Total step dy = 0.05603 +=> Total step mw-dx = 0.10199 Bohr*sqrt(amu) + +Step 10 : Displace = 1.832e-02/1.875e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.830e-02/5.917e-02 (rms/max) E (change) = -92.2721255748 (-4.668e-03) Quality = 0.993 +=> Total step dy = 0.05629 +=> Total step mw-dx = 0.10201 Bohr*sqrt(amu) + +Step 11 : Displace = 1.821e-02/1.839e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.055e-02/6.267e-02 (rms/max) E (change) = -92.2770182715 (-4.893e-03) Quality = 0.993 +=> Total step dy = 0.05656 +=> Total step mw-dx = 0.10204 Bohr*sqrt(amu) + +Step 12 : Displace = 1.809e-02/1.824e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.211e-02/6.532e-02 (rms/max) E (change) = -92.2820638266 (-5.046e-03) Quality = 0.994 +=> Total step dy = 0.05682 +=> Total step mw-dx = 0.10206 Bohr*sqrt(amu) + +Step 13 : Displace = 1.797e-02/1.847e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.302e-02/6.713e-02 (rms/max) E (change) = -92.2871951796 (-5.131e-03) Quality = 0.995 +=> Total step dy = 0.05708 +=> Total step mw-dx = 0.10208 Bohr*sqrt(amu) + +Step 14 : Displace = 1.784e-02/1.870e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.335e-02/6.816e-02 (rms/max) E (change) = -92.2923513933 (-5.156e-03) Quality = 0.995 +=> Total step dy = 0.05733 +=> Total step mw-dx = 0.10210 Bohr*sqrt(amu) + +Step 15 : Displace = 1.771e-02/1.893e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.314e-02/6.847e-02 (rms/max) E (change) = -92.2974784867 (-5.127e-03) Quality = 0.996 +=> Total step dy = 0.05757 +=> Total step mw-dx = 0.10213 Bohr*sqrt(amu) + +Step 16 : Displace = 1.757e-02/1.915e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.246e-02/6.814e-02 (rms/max) E (change) = -92.3025296312 (-5.051e-03) Quality = 0.997 +=> Total step dy = 0.05781 +=> Total step mw-dx = 0.10215 Bohr*sqrt(amu) + +Step 17 : Displace = 1.743e-02/1.937e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.139e-02/6.725e-02 (rms/max) E (change) = -92.3074648848 (-4.935e-03) Quality = 0.997 +=> Total step dy = 0.05805 +=> Total step mw-dx = 0.10217 Bohr*sqrt(amu) + +Step 18 : Displace = 1.729e-02/1.959e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.997e-02/6.586e-02 (rms/max) E (change) = -92.3122506668 (-4.786e-03) Quality = 0.998 +=> Total step dy = 0.05827 +=> Total step mw-dx = 0.10219 Bohr*sqrt(amu) + +Step 19 : Displace = 1.714e-02/1.980e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.826e-02/6.405e-02 (rms/max) E (change) = -92.3168590169 (-4.608e-03) Quality = 0.998 +=> Total step dy = 0.05849 +=> Total step mw-dx = 0.10221 Bohr*sqrt(amu) + +Step 20 : Displace = 1.700e-02/2.001e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.630e-02/6.185e-02 (rms/max) E (change) = -92.3212667886 (-4.408e-03) Quality = 0.998 +=> Total step dy = 0.05869 +=> Total step mw-dx = 0.10224 Bohr*sqrt(amu) + +Step 21 : Displace = 1.685e-02/2.022e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.411e-02/5.931e-02 (rms/max) E (change) = -92.3254548297 (-4.188e-03) Quality = 0.999 +=> Total step dy = 0.05889 +=> Total step mw-dx = 0.10226 Bohr*sqrt(amu) + +Step 22 : Displace = 1.670e-02/2.042e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.174e-02/5.647e-02 (rms/max) E (change) = -92.3294071997 (-3.952e-03) Quality = 0.999 +=> Total step dy = 0.05908 +=> Total step mw-dx = 0.10228 Bohr*sqrt(amu) + +Step 23 : Displace = 1.655e-02/2.062e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.919e-02/5.334e-02 (rms/max) E (change) = -92.3331104292 (-3.703e-03) Quality = 0.999 +=> Total step dy = 0.05926 +=> Total step mw-dx = 0.10230 Bohr*sqrt(amu) + +Step 24 : Displace = 1.641e-02/2.080e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.648e-02/4.994e-02 (rms/max) E (change) = -92.3365528162 (-3.442e-03) Quality = 0.999 +=> Total step dy = 0.05943 +=> Total step mw-dx = 0.10232 Bohr*sqrt(amu) + +Step 25 : Displace = 1.627e-02/2.098e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.361e-02/4.626e-02 (rms/max) E (change) = -92.3397237339 (-3.171e-03) Quality = 0.999 +=> Total step dy = 0.05958 +=> Total step mw-dx = 0.10234 Bohr*sqrt(amu) + +Step 26 : Displace = 1.614e-02/2.115e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.058e-02/4.231e-02 (rms/max) E (change) = -92.3426129312 (-2.889e-03) Quality = 0.999 +=> Total step dy = 0.05972 +=> Total step mw-dx = 0.10236 Bohr*sqrt(amu) + +Step 27 : Displace = 1.601e-02/2.131e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.739e-02/3.807e-02 (rms/max) E (change) = -92.3452098268 (-2.597e-03) Quality = 0.999 +=> Total step dy = 0.05985 +=> Total step mw-dx = 0.10237 Bohr*sqrt(amu) + +Step 28 : Displace = 1.589e-02/2.145e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.402e-02/3.353e-02 (rms/max) E (change) = -92.3475028474 (-2.293e-03) Quality = 0.998 +=> Total step dy = 0.05996 +=> Total step mw-dx = 0.10239 Bohr*sqrt(amu) + +Step 29 : Displace = 1.579e-02/2.158e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.045e-02/2.865e-02 (rms/max) E (change) = -92.3494789542 (-1.976e-03) Quality = 0.998 +=> Total step dy = 0.06006 +=> Total step mw-dx = 0.10241 Bohr*sqrt(amu) + +Step 30 : Displace = 1.570e-02/2.169e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.667e-02/2.343e-02 (rms/max) E (change) = -92.3511234291 (-1.644e-03) Quality = 0.997 +=> Total step dy = 0.06013 +=> Total step mw-dx = 0.10243 Bohr*sqrt(amu) + +Step 31 : Displace = 1.562e-02/2.178e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.268e-02/1.786e-02 (rms/max) E (change) = -92.3524204749 (-1.297e-03) Quality = 0.996 +=> Total step dy = 0.06019 +=> Total step mw-dx = 0.10245 Bohr*sqrt(amu) + +Step 32 : Displace = 1.556e-02/2.185e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 8.495e-03/1.199e-02 (rms/max) E (change) = -92.3533544388 (-9.340e-04) Quality = 0.994 +=> Total step dy = 0.06023 +=> Total step mw-dx = 0.10246 Bohr*sqrt(amu) + +Step 33 : Displace = 1.552e-02/2.189e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.160e-03/5.875e-03 (rms/max) E (change) = -92.3539118132 (-5.574e-04) Quality = 0.992 +=> Total step dy = 0.06023 +=> Total step mw-dx = 0.10245 Bohr*sqrt(amu) + +Step 34 : Displace = 1.460e-02/2.063e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.415e-04/3.196e-04 (rms/max) E (change) = -92.3540841081 (-1.723e-04) Quality = 0.987 +=> Total step dy = 0.00000 +=> Total step mw-dx = 0.00000 Bohr*sqrt(amu) + +Step 35 : Displace = 1.383e-08/1.767e-08 (rms/max) Trust = 5.000e-02 (=) Grad = 2.415e-04/3.196e-04 (rms/max) E (change) = -92.3540841081 (+1.096e-11) Quality = 1.015 + +IRC forward direction converged +IRC backward direction starts here + +Step 0 : Gradient = 5.402e-06/7.045e-06 (rms/max) Energy = -92.2460426557 + +First, following the imaginary mode vector +Initial step-size: 0.10250 + newCartesian Iter: 3 Cartesian coordinates obtained (rmsd = 3.076e-05 |dQ| = 2.184e-09) +=> Total step dy = 0.05512 +=> Total step mw-dx = 0.10223 Bohr*sqrt(amu) + +Step 1 : Displace = 1.866e-02/2.077e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.399e-03/6.093e-03 (rms/max) E (change) = -92.2463234365 (-2.808e-04) Quality = 0.992 +=> Total step dy = 0.05493 +=> Total step mw-dx = 0.10298 Bohr*sqrt(amu) + +Step 2 : Displace = 1.885e-02/2.143e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.033e-02/1.095e-02 (rms/max) E (change) = -92.2471480214 (-8.246e-04) Quality = 0.989 +=> Total step dy = 0.05727 +=> Total step mw-dx = 0.10323 Bohr*sqrt(amu) + +Step 3 : Displace = 1.877e-02/2.092e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.466e-02/1.512e-02 (rms/max) E (change) = -92.2484651604 (-1.317e-03) Quality = 0.990 +=> Total step dy = 0.05865 +=> Total step mw-dx = 0.10328 Bohr*sqrt(amu) + +Step 4 : Displace = 1.872e-02/2.073e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.840e-02/1.890e-02 (rms/max) E (change) = -92.2502113411 (-1.746e-03) Quality = 0.990 +=> Total step dy = 0.06070 +=> Total step mw-dx = 0.10332 Bohr*sqrt(amu) + +Step 5 : Displace = 1.867e-02/2.033e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.152e-02/2.214e-02 (rms/max) E (change) = -92.2523211343 (-2.110e-03) Quality = 0.991 +=> Total step dy = 0.06330 +=> Total step mw-dx = 0.10334 Bohr*sqrt(amu) + +Step 6 : Displace = 1.865e-02/1.977e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.410e-02/2.488e-02 (rms/max) E (change) = -92.2547338735 (-2.413e-03) Quality = 0.993 +=> Total step dy = 0.06628 +=> Total step mw-dx = 0.10335 Bohr*sqrt(amu) + +Step 7 : Displace = 1.868e-02/1.907e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.625e-02/2.719e-02 (rms/max) E (change) = -92.2574002748 (-2.666e-03) Quality = 0.995 +=> Total step dy = 0.06930 +=> Total step mw-dx = 0.10333 Bohr*sqrt(amu) + +Step 8 : Displace = 1.876e-02/1.972e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.812e-02/2.912e-02 (rms/max) E (change) = -92.2602852420 (-2.885e-03) Quality = 0.997 +=> Total step dy = 0.07191 +=> Total step mw-dx = 0.10330 Bohr*sqrt(amu) + +Step 9 : Displace = 1.889e-02/2.025e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.980e-02/3.071e-02 (rms/max) E (change) = -92.2633652132 (-3.080e-03) Quality = 0.998 +=> Total step dy = 0.07381 +=> Total step mw-dx = 0.10327 Bohr*sqrt(amu) + +Step 10 : Displace = 1.902e-02/2.058e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.135e-02/3.197e-02 (rms/max) E (change) = -92.2666220057 (-3.257e-03) Quality = 0.999 +=> Total step dy = 0.07493 +=> Total step mw-dx = 0.10323 Bohr*sqrt(amu) + +Step 11 : Displace = 1.911e-02/2.072e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.277e-02/3.385e-02 (rms/max) E (change) = -92.2700368453 (-3.415e-03) Quality = 0.998 +=> Total step dy = 0.07534 +=> Total step mw-dx = 0.10320 Bohr*sqrt(amu) + +Step 12 : Displace = 1.917e-02/2.069e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.400e-02/3.586e-02 (rms/max) E (change) = -92.2735869804 (-3.550e-03) Quality = 0.998 +=> Total step dy = 0.07519 +=> Total step mw-dx = 0.10318 Bohr*sqrt(amu) + +Step 13 : Displace = 1.919e-02/2.055e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.502e-02/3.783e-02 (rms/max) E (change) = -92.2772448164 (-3.658e-03) Quality = 0.997 +=> Total step dy = 0.07460 +=> Total step mw-dx = 0.10315 Bohr*sqrt(amu) + +Step 14 : Displace = 1.916e-02/2.031e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.579e-02/3.965e-02 (rms/max) E (change) = -92.2809785049 (-3.734e-03) Quality = 0.997 +=> Total step dy = 0.07366 +=> Total step mw-dx = 0.10313 Bohr*sqrt(amu) + +Step 15 : Displace = 1.910e-02/2.000e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.628e-02/4.124e-02 (rms/max) E (change) = -92.2847537630 (-3.775e-03) Quality = 0.996 +=> Total step dy = 0.07245 +=> Total step mw-dx = 0.10311 Bohr*sqrt(amu) + +Step 16 : Displace = 1.902e-02/1.987e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.648e-02/4.253e-02 (rms/max) E (change) = -92.2885356904 (-3.782e-03) Quality = 0.996 +=> Total step dy = 0.07101 +=> Total step mw-dx = 0.10309 Bohr*sqrt(amu) + +Step 17 : Displace = 1.891e-02/1.970e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.640e-02/4.346e-02 (rms/max) E (change) = -92.2922905647 (-3.755e-03) Quality = 0.996 +=> Total step dy = 0.07016 +=> Total step mw-dx = 0.10308 Bohr*sqrt(amu) + +Step 18 : Displace = 1.885e-02/1.968e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.615e-02/4.433e-02 (rms/max) E (change) = -92.2959861878 (-3.696e-03) Quality = 0.996 +=> Total step dy = 0.06912 +=> Total step mw-dx = 0.10303 Bohr*sqrt(amu) + +Step 19 : Displace = 1.877e-02/1.958e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.576e-02/4.513e-02 (rms/max) E (change) = -92.2995907875 (-3.605e-03) Quality = 0.996 +=> Total step dy = 0.06776 +=> Total step mw-dx = 0.10288 Bohr*sqrt(amu) + +Step 20 : Displace = 1.863e-02/1.937e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.528e-02/4.582e-02 (rms/max) E (change) = -92.3030744208 (-3.484e-03) Quality = 0.997 +=> Total step dy = 0.06600 +=> Total step mw-dx = 0.10252 Bohr*sqrt(amu) + +Step 21 : Displace = 1.844e-02/1.905e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.473e-02/4.630e-02 (rms/max) E (change) = -92.3064106839 (-3.336e-03) Quality = 0.998 +=> Total step dy = 0.06373 +=> Total step mw-dx = 0.10189 Bohr*sqrt(amu) + +Step 22 : Displace = 1.816e-02/1.861e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.412e-02/4.650e-02 (rms/max) E (change) = -92.3095794379 (-3.169e-03) Quality = 0.999 +=> Total step dy = 0.06093 +=> Total step mw-dx = 0.10101 Bohr*sqrt(amu) + +Step 23 : Displace = 1.780e-02/1.878e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.342e-02/4.628e-02 (rms/max) E (change) = -92.3125709667 (-2.992e-03) Quality = 1.002 +=> Total step dy = 0.05764 +=> Total step mw-dx = 0.10006 Bohr*sqrt(amu) + +Step 24 : Displace = 1.740e-02/1.898e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.253e-02/4.553e-02 (rms/max) E (change) = -92.3153893943 (-2.818e-03) Quality = 1.005 +=> Total step dy = 0.05398 +=> Total step mw-dx = 0.09939 Bohr*sqrt(amu) + +Step 25 : Displace = 1.700e-02/1.928e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.135e-02/4.412e-02 (rms/max) E (change) = -92.3180536689 (-2.664e-03) Quality = 1.009 +=> Total step dy = 0.05016 +=> Total step mw-dx = 0.09941 Bohr*sqrt(amu) + +Step 26 : Displace = 1.670e-02/1.974e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.974e-02/4.194e-02 (rms/max) E (change) = -92.3205902296 (-2.537e-03) Quality = 1.011 +=> Total step dy = 0.04666 +=> Total step mw-dx = 0.10027 Bohr*sqrt(amu) + +Step 27 : Displace = 1.654e-02/2.034e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.766e-02/3.899e-02 (rms/max) E (change) = -92.3230147913 (-2.425e-03) Quality = 1.010 +=> Total step dy = 0.04422 +=> Total step mw-dx = 0.10151 Bohr*sqrt(amu) + +Step 28 : Displace = 1.651e-02/2.088e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.530e-02/3.556e-02 (rms/max) E (change) = -92.3253155589 (-2.301e-03) Quality = 1.006 +=> Total step dy = 0.04319 +=> Total step mw-dx = 0.10239 Bohr*sqrt(amu) + +Step 29 : Displace = 1.656e-02/2.118e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.303e-02/3.221e-02 (rms/max) E (change) = -92.3274682568 (-2.153e-03) Quality = 1.002 +=> Total step dy = 0.04275 +=> Total step mw-dx = 0.10271 Bohr*sqrt(amu) + +Step 30 : Displace = 1.658e-02/2.129e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.105e-02/2.935e-02 (rms/max) E (change) = -92.3294595612 (-1.991e-03) Quality = 1.000 +=> Total step dy = 0.04216 +=> Total step mw-dx = 0.10275 Bohr*sqrt(amu) + +Step 31 : Displace = 1.655e-02/2.135e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.926e-02/2.690e-02 (rms/max) E (change) = -92.3312853019 (-1.826e-03) Quality = 0.999 +=> Total step dy = 0.04077 +=> Total step mw-dx = 0.10269 Bohr*sqrt(amu) + +Step 32 : Displace = 1.644e-02/2.143e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.755e-02/2.465e-02 (rms/max) E (change) = -92.3329418197 (-1.657e-03) Quality = 0.998 +=> Total step dy = 0.03909 +=> Total step mw-dx = 0.10252 Bohr*sqrt(amu) + +Step 33 : Displace = 1.631e-02/2.152e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.579e-02/2.226e-02 (rms/max) E (change) = -92.3344247868 (-1.483e-03) Quality = 0.998 +=> Total step dy = 0.03604 +=> Total step mw-dx = 0.10186 Bohr*sqrt(amu) + +Step 34 : Displace = 1.600e-02/2.156e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.421e-02/2.009e-02 (rms/max) E (change) = -92.3357252973 (-1.301e-03) Quality = 0.995 +=> Total step dy = 0.03590 +=> Total step mw-dx = 0.10201 Bohr*sqrt(amu) + +Step 35 : Displace = 1.597e-02/2.156e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.354e-02/1.907e-02 (rms/max) E (change) = -92.3368158169 (-1.091e-03) Quality = 0.943 +=> Total step dy = 0.02922 +=> Total step mw-dx = 0.09597 Bohr*sqrt(amu) + +Step 36 : Displace = 1.444e-02/2.023e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.521e-02/2.135e-02 (rms/max) E (change) = -92.3376410108 (-8.252e-04) Quality = 0.796 +=> Total step dy = 0.03728 +=> Total step mw-dx = 0.09374 Bohr*sqrt(amu) + +Step 37 : Displace = 1.515e-02/1.974e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.009e-02/1.326e-02 (rms/max) E (change) = -92.3383536531 (-7.126e-04) Quality = 0.890 +=> Total step dy = 0.02492 +=> Total step mw-dx = 0.08159 Bohr*sqrt(amu) + +Step 38 : Displace = 1.267e-02/1.766e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 6.367e-03/8.899e-03 (rms/max) E (change) = -92.3389117712 (-5.581e-04) Quality = 1.058 +=> Total step dy = 0.03248 +=> Total step mw-dx = 0.10268 Bohr*sqrt(amu) + +Step 39 : Displace = 1.591e-02/2.198e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.631e-03/6.060e-03 (rms/max) E (change) = -92.3393711317 (-4.594e-04) Quality = 0.952 +=> Total step dy = 0.02493 +=> Total step mw-dx = 0.08755 Bohr*sqrt(amu) + +Step 40 : Displace = 1.341e-02/1.892e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.852e-03/3.911e-03 (rms/max) E (change) = -92.3396172153 (-2.461e-04) Quality = 0.998 +=> Total step dy = 0.02730 +=> Total step mw-dx = 0.09437 Bohr*sqrt(amu) + +Step 41 : Displace = 1.447e-02/2.035e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.326e-03/1.729e-03 (rms/max) E (change) = -92.3397101038 (-9.289e-05) Quality = 0.941 +=> Total step dy = 0.00518 +=> Total step mw-dx = 0.01718 Bohr*sqrt(amu) + +Step 42 : Displace = 8.220e-04/1.020e-03 (rms/max) Trust = 5.000e-02 (=) Grad = 6.870e-04/9.545e-04 (rms/max) E (change) = -92.3397125062 (-2.402e-06) Quality = 0.974 +=> Total step dy = 0.00000 +=> Total step mw-dx = 0.00001 Bohr*sqrt(amu) + +Step 43 : Displace = 7.991e-07/1.129e-06 (rms/max) Trust = 5.000e-02 (=) Grad = 6.870e-04/9.545e-04 (rms/max) E (change) = -92.3397125062 (-2.558e-13) Quality = -365.891 +Hessian Eigenvalues: 2.42265e-01 3.34582e-01 1.67906e+00 +Converged! =D + + #==========================================================================# + #| If this code has benefited your research, please support us by citing: |# + #| |# + #| Wang, L.-P.; Song, C.C. (2016) "Geometry optimization made simple with |# + #| translation and rotation coordinates", J. Chem, Phys. 144, 214108. |# + #| http://dx.doi.org/10.1063/1.4952956 |# + #==========================================================================# + Time elapsed since start of run_optimizer: 69.638 seconds diff --git a/examples/1-simple-examples/hcn_hnc_irc/gaussian/output.2024-11-13/start.tmp.tar.gz b/examples/1-simple-examples/hcn_hnc_irc/gaussian/output.2024-11-13/start.tmp.tar.gz new file mode 100644 index 00000000..e3c1a588 Binary files /dev/null and b/examples/1-simple-examples/hcn_hnc_irc/gaussian/output.2024-11-13/start.tmp.tar.gz differ diff --git a/examples/1-simple-examples/hcn_hnc_irc/gaussian/start_irc.vdata_first b/examples/1-simple-examples/hcn_hnc_irc/gaussian/output.2024-11-13/start_irc.vdata_first similarity index 93% rename from examples/1-simple-examples/hcn_hnc_irc/gaussian/start_irc.vdata_first rename to examples/1-simple-examples/hcn_hnc_irc/gaussian/output.2024-11-13/start_irc.vdata_first index 6ed1d28b..688c7908 100644 --- a/examples/1-simple-examples/hcn_hnc_irc/gaussian/start_irc.vdata_first +++ b/examples/1-simple-examples/hcn_hnc_irc/gaussian/output.2024-11-13/start_irc.vdata_first @@ -53,17 +53,17 @@ Iteration 0 Energy -92.24604266 N -0.6393457902 0.4205365638 0.0052498438 H 0.7532976101 0.2173493463 -0.0090384631 --1215.858933 +-1215.858981 -0.043293 -0.081607 0.000849 0.075287 0.009576 -0.000867 -0.530324 0.839319 0.001930 - 2126.655388 --0.335109 0.647241 0.000681 + 2126.655485 +-0.335109 0.647242 0.000681 0.302446 -0.563902 -0.000708 --0.209774 0.123745 0.001723 +-0.209773 0.123745 0.001723 - 2451.859833 --0.057515 -0.023525 0.000737 --0.012776 -0.015886 0.000213 - 0.862859 0.501058 -0.011742 + 2451.859772 + 0.057515 0.023525 -0.000737 + 0.012776 0.015886 -0.000213 +-0.862859 -0.501058 0.011742 diff --git a/examples/1-simple-examples/hcn_hnc_irc/gaussian/output.2024-11-13/start_irc.xyz b/examples/1-simple-examples/hcn_hnc_irc/gaussian/output.2024-11-13/start_irc.xyz new file mode 100644 index 00000000..02542d55 --- /dev/null +++ b/examples/1-simple-examples/hcn_hnc_irc/gaussian/output.2024-11-13/start_irc.xyz @@ -0,0 +1,395 @@ +3 +Iteration 35 Energy -92.35408411 +C 0.0301790260 -0.0047030710 -0.0001097966 +N -1.0885747133 0.1980013729 0.0111865059 +H 1.0634691438 -0.1919225557 -0.0105431544 +3 +Iteration 34 Energy -92.35408411 +C 0.0301790245 -0.0047030707 -0.0001097967 +N -1.0885747291 0.1980013757 0.0111865061 +H 1.0634691611 -0.1919225588 -0.0105431545 +3 +Iteration 33 Energy -92.35391181 +C 0.0265276424 -0.0250073279 0.0000236958 +N -1.0864482001 0.2076831234 0.0111186388 +H 1.0649940142 -0.1813000494 -0.0106087797 +3 +Iteration 32 Energy -92.35335444 +C 0.0226896438 -0.0465588313 0.0001649765 +N -1.0832956188 0.2177950438 0.0110375720 +H 1.0656794315 -0.1698604663 -0.0106689936 +3 +Iteration 31 Energy -92.35242047 +C 0.0189051462 -0.0680736595 0.0003055033 +N -1.0792536466 0.2277256580 0.0109476177 +H 1.0654219569 -0.1582762523 -0.0107195661 +3 +Iteration 30 Energy -92.35112343 +C 0.0151742587 -0.0895291241 0.0004451705 +N -1.0743412259 0.2374683880 0.0108490133 +H 1.0642404237 -0.1465635178 -0.0107606289 +3 +Iteration 29 Energy -92.34947895 +C 0.0114981662 -0.1109035099 0.0005838649 +N -1.0685751713 0.2470165973 0.0107419733 +H 1.0621504616 -0.1347373412 -0.0107922833 +3 +Iteration 28 Energy -92.34750285 +C 0.0078748119 -0.1321764649 0.0007215154 +N -1.0619759504 0.2563649295 0.0106267460 +H 1.0591745950 -0.1228127184 -0.0108147065 +3 +Iteration 27 Energy -92.34520983 +C 0.0043012085 -0.1533288419 0.0008580663 +N -1.0545659883 0.2655087944 0.0105035979 +H 1.0553382363 -0.1108042063 -0.0108281092 +3 +Iteration 26 Energy -92.34261293 +C 0.0007732271 -0.1743440483 0.0009934862 +N -1.0463698878 0.2744450389 0.0103728123 +H 1.0506701172 -0.0987252445 -0.0108327436 +3 +Iteration 25 Energy -92.33972373 +C -0.0027135294 -0.1952071122 0.0011277543 +N -1.0374135797 0.2831713218 0.0102346836 +H 1.0452005656 -0.0865884633 -0.0108288830 +3 +Iteration 24 Energy -92.33655282 +C -0.0061638412 -0.2159049355 0.0012608624 +N -1.0277238935 0.2916861542 0.0100895119 +H 1.0389611912 -0.0744054725 -0.0108168194 +3 +Iteration 23 Energy -92.33311043 +C -0.0095828684 -0.2364261529 0.0013928147 +N -1.0173279330 0.2999887103 0.0099375973 +H 1.0319842579 -0.0621868112 -0.0107968571 +3 +Iteration 22 Energy -92.32940720 +C -0.0129766040 -0.2567609482 0.0015236312 +N -1.0062527097 0.3080786203 0.0097792369 +H 1.0243027703 -0.0499419258 -0.0107693132 +3 +Iteration 21 Energy -92.32545483 +C -0.0163521128 -0.2769007923 0.0016533501 +N -0.9945246109 0.3159556833 0.0096147200 +H 1.0159501803 -0.0376791448 -0.0107345152 +3 +Iteration 20 Energy -92.32126679 +C -0.0197180806 -0.2968381943 0.0017820317 +N -0.9821691214 0.3236195748 0.0094443268 +H 1.0069606585 -0.0254056343 -0.0106928036 +3 +Iteration 19 Energy -92.31685902 +C -0.0230848687 -0.3165663663 0.0019097580 +N -0.9692102907 0.3310694873 0.0092683238 +H 0.9973686159 -0.0131273748 -0.0106445269 +3 +Iteration 18 Energy -92.31225067 +C -0.0264650204 -0.3360789873 0.0020366369 +N -0.9556706287 0.3383038181 0.0090869646 +H 0.9872091056 -0.0008490847 -0.0105900466 +3 +Iteration 17 Energy -92.30746488 +C -0.0298726579 -0.3553697690 0.0021627940 +N -0.9415704427 0.3453198019 0.0089004838 +H 0.9765165571 0.0114257133 -0.0105297230 +3 +Iteration 16 Energy -92.30252963 +C -0.0333243545 -0.3744324190 0.0022883814 +N -0.9269283301 0.3521133042 0.0087091040 +H 0.9653261411 0.0236948610 -0.0104639305 +3 +Iteration 15 Energy -92.29747849 +C -0.0368365814 -0.3932598023 0.0024135463 +N -0.9117597174 0.3586784995 0.0085130204 +H 0.9536697552 0.0359570490 -0.0103930118 +3 +Iteration 14 Energy -92.29235139 +C -0.0404301814 -0.4118450963 0.0025384850 +N -0.8960799943 0.3650079672 0.0083124357 +H 0.9415836322 0.0482128753 -0.0103173658 +3 +Iteration 13 Energy -92.28719518 +C -0.0441176216 -0.4301782746 0.0026632877 +N -0.8798977271 0.3710925370 0.0081074857 +H 0.9290888052 0.0604614838 -0.0102372185 +3 +Iteration 12 Energy -92.28206383 +C -0.0479261715 -0.4482527008 0.0027882220 +N -0.8632282188 0.3769213310 0.0078983878 +H 0.9162278468 0.0727071160 -0.0101530549 +3 +Iteration 11 Energy -92.27701827 +C -0.0518725475 -0.4660579299 0.0029134223 +N -0.8460801005 0.3824820263 0.0076852932 +H 0.9030261045 0.0849516498 -0.0100651607 +3 +Iteration 10 Energy -92.27212557 +C -0.0559765841 -0.4835840815 0.0030390601 +N -0.8284637800 0.3877609727 0.0074683786 +H 0.8895138206 0.0971988550 -0.0099738838 +3 +Iteration 9 Energy -92.26745745 +C -0.0602585955 -0.5008212675 0.0031653118 +N -0.8103905546 0.3927433489 0.0072478357 +H 0.8757226066 0.1094536648 -0.0098795927 +3 +Iteration 8 Energy -92.26308809 +C -0.0647420391 -0.5177609082 0.0032923944 +N -0.7918747198 0.3974131724 0.0070238946 +H 0.8616902154 0.1217234820 -0.0097827341 +3 +Iteration 7 Energy -92.25909119 +C -0.0694456379 -0.5343931235 0.0034204669 +N -0.7729290508 0.4017538245 0.0067967715 +H 0.8474481452 0.1340150452 -0.0096836835 +3 +Iteration 6 Energy -92.25553696 +C -0.0744202078 -0.5507212344 0.0035501002 +N -0.7535882500 0.4057451839 0.0065669384 +H 0.8330819143 0.1463517967 -0.0095834837 +3 +Iteration 5 Energy -92.25248766 +C -0.0795985661 -0.5666986743 0.0036803453 +N -0.7338173145 0.4093759679 0.0063340647 +H 0.8184893372 0.1586984526 -0.0094808552 +3 +Iteration 4 Energy -92.24999579 +C -0.0854318822 -0.5825103104 0.0038169865 +N -0.7138959415 0.4125802354 0.0061015121 +H 0.8044012802 0.1713058211 -0.0093849437 +3 +Iteration 3 Energy -92.24809652 +C -0.0904505455 -0.5974528324 0.0039407162 +N -0.6929759025 0.4155208533 0.0058592569 +H 0.7884999046 0.1833077253 -0.0092664182 +3 +Iteration 2 Energy -92.24681895 +C -0.0992408841 -0.6135686216 0.0041110860 +N -0.6741175992 0.4174925512 0.0056440065 +H 0.7784319398 0.1974518166 -0.0092215375 +3 +Iteration 1 Energy -92.24617538 +C -0.1012350323 -0.6247084365 0.0041842257 +N -0.6526922129 0.4198642748 0.0053988485 +H 0.7590007017 0.2062199079 -0.0090495193 +3 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-0.0103456536 +3 +Iteration 24 Energy -92.31538939 +C -0.4539185892 -0.9045568258 0.0093295651 +N -0.2404857583 0.2598804633 0.0016298113 +H 0.6994778040 0.6460521087 -0.0104258215 +3 +Iteration 25 Energy -92.31805367 +C -0.4682477767 -0.9090161224 0.0095067665 +N -0.2253646934 0.2479183305 0.0015196331 +H 0.6986859267 0.6624735380 -0.0104928447 +3 +Iteration 26 Energy -92.32059023 +C -0.4820249239 -0.9124452601 0.0096731853 +N -0.2097737762 0.2358044994 0.0014050174 +H 0.6968721566 0.6780165069 -0.0105446479 +3 +Iteration 27 Energy -92.32301479 +C -0.4952989285 -0.9147885754 0.0098290995 +N -0.1936309299 0.2234300227 0.0012855692 +H 0.6940033149 0.6927342989 -0.0105811137 +3 +Iteration 28 Energy -92.32531556 +C -0.5082068517 -0.9162135267 0.0099767791 +N -0.1770813523 0.2107024943 0.0011633015 +H 0.6903616605 0.7068867785 -0.0106065257 +3 +Iteration 29 Energy -92.32746826 +C -0.5209496649 -0.9171230857 0.0101202785 +N -0.1604097521 0.1976412253 0.0010412380 +H 0.6864328735 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0.6580812390 0.7990922753 -0.0106785687 +3 +Iteration 36 Energy -92.33764101 +C -0.6022078579 -0.9130822287 0.0109899903 +N -0.0417007966 0.1091277072 0.0001514080 +H 0.6489821110 0.8053302677 -0.0106078433 +3 +Iteration 37 Energy -92.33835365 +C -0.6122123901 -0.9114667716 0.0110919173 +N -0.0294209807 0.0936780567 0.0000883636 +H 0.6467068273 0.8191644611 -0.0106467260 +3 +Iteration 38 Energy -92.33891177 +C -0.6177218429 -0.9054960692 0.0111246312 +N -0.0141135364 0.0848765117 -0.0000384181 +H 0.6369088357 0.8219953038 -0.0105526582 +3 +Iteration 39 Energy -92.33937113 +C -0.6280874070 -0.9025858142 0.0112245379 +N 0.0032943232 0.0714579344 -0.0001668839 +H 0.6298665403 0.8325036261 -0.0105240990 +3 +Iteration 40 Energy -92.33961722 +C -0.6346442226 -0.8968374667 0.0112697266 +N 0.0186377011 0.0603865653 -0.0002835977 +H 0.6210799780 0.8378266476 -0.0104525740 +3 +Iteration 41 Energy -92.33971010 +C -0.6432328463 -0.8927840293 0.0113449388 +N 0.0351912352 0.0485568617 -0.0004100464 +H 0.6131150677 0.8456029138 -0.0104013375 +3 +Iteration 42 Energy -92.33971251 +C -0.6433370278 -0.8921289781 0.0113430588 +N 0.0360307215 0.0479775484 -0.0004165540 +H 0.6123797628 0.8455271760 -0.0103929499 +3 +Iteration 43 Energy -92.33971251 +C -0.6433366870 -0.8921292262 0.0113433601 +N 0.0360299765 0.0479780855 -0.0004172103 +H 0.6123801669 0.8455268869 -0.0103925949 diff --git a/examples/1-simple-examples/hcn_hnc_irc/gaussian/start_irc.xyz b/examples/1-simple-examples/hcn_hnc_irc/gaussian/start_irc.xyz deleted file mode 100644 index faeffcbf..00000000 --- a/examples/1-simple-examples/hcn_hnc_irc/gaussian/start_irc.xyz +++ /dev/null @@ -1,400 +0,0 @@ -3 -Iteration 36 Energy -92.35408361 -C 0.0304547377 -0.0047966901 -0.0001123794 -N -1.0881202836 0.1995749938 0.0111742858 -H 1.0627390025 -0.1934025575 -0.0105283515 -3 -Iteration 35 Energy -92.35408361 -C 0.0304547298 -0.0047967486 -0.0001123790 -N -1.0881202757 0.1995750211 0.0111742856 -H 1.0627390025 -0.1934025263 -0.0105283516 -3 -Iteration 34 Energy -92.35407142 -C 0.0303414946 -0.0089879905 -0.0000918253 -N -1.0872142844 0.2014291798 0.0111558359 -H 1.0619462464 -0.1910654430 -0.0105304558 -3 -Iteration 33 Energy -92.35383808 -C 0.0249853218 -0.0286608122 0.0000573944 -N -1.0863272978 0.2111644642 0.0111012729 -H 1.0664154324 -0.1811279058 -0.0106251124 -3 -Iteration 32 Energy -92.35324622 -C 0.0233233557 -0.0494153425 0.0001712132 -N -1.0812676992 0.2204011508 0.0110033917 -H 1.0630178000 -0.1696100621 -0.0106410500 -3 -Iteration 31 Energy -92.35231299 -C 0.0197881975 -0.0699686838 0.0003045831 -N -1.0772161825 0.2298285448 0.0109156522 -H 1.0625014415 -0.1584841149 -0.0106866804 -3 -Iteration 30 Energy -92.35102584 -C 0.0162111079 -0.0907868950 0.0004396320 -N -1.0723310553 0.2392354930 0.0108188937 -H 1.0611934039 -0.1470728518 -0.0107249708 -3 -Iteration 29 Energy -92.34939532 -C 0.0126359485 -0.1117097538 0.0005751421 -N -1.0666123892 0.2485427379 0.0107134823 -H 1.0590498972 -0.1354572378 -0.0107550695 -3 -Iteration 28 Energy -92.34743462 -C 0.0090822041 -0.1326485969 0.0007104918 -N -1.0600729684 0.2577093559 0.0105997462 -H 1.0560642208 -0.1236850128 -0.0107766831 -3 -Iteration 27 Energy -92.34515698 -C 0.0055583461 -0.1535472576 0.0008453295 -N -1.0527307921 0.2667115481 0.0104779920 -H 1.0522459025 -0.1117885443 -0.0107897666 -3 -Iteration 26 Energy -92.34257464 -C 0.0020673806 -0.1743667002 0.0009794426 -N -1.0446079633 0.2755346393 0.0103485290 -H 1.0476140392 -0.0997921929 -0.0107944166 -3 -Iteration 25 Energy -92.33969871 -C -0.0013905966 -0.1950779033 0.0011126962 -N -1.0357288402 0.2841691494 0.0102116670 -H 1.0421928933 -0.0877154999 -0.0107908083 -3 -Iteration 24 Energy -92.33653954 -C -0.0048172951 -0.2156583084 0.0012450051 -N -1.0261190389 0.2926088215 0.0100677150 -H 1.0360097905 -0.0755747669 -0.0107791651 -3 -Iteration 23 Energy -92.33310721 -C -0.0082158998 -0.2360898335 0.0013763207 -N -1.0158046906 0.3008494670 0.0099169780 -H 1.0290940469 -0.0633838873 -0.0107597437 -3 -Iteration 22 Energy -92.32941230 -C -0.0115911453 -0.2563576369 0.0015066264 -N -1.0048118536 0.3088881854 0.0097597541 -H 1.0214764555 -0.0511548024 -0.0107328256 -3 -Iteration 21 Energy -92.32546649 -C -0.0149495766 -0.2764492651 0.0016359363 -N -0.9931660230 0.3167227586 0.0095963324 -H 1.0131890562 -0.0388977473 -0.0106987139 -3 -Iteration 20 Energy -92.32128329 -C -0.0182998416 -0.2963540104 0.0017642957 -N -0.9808917114 0.3243511327 0.0094269903 -H 1.0042650096 -0.0266213761 -0.0106577312 -3 -Iteration 19 Energy -92.31687868 -C -0.0216529066 -0.3160623924 0.0018917808 -N -0.9680120871 0.3317709538 0.0092519920 -H 0.9947384502 -0.0143328153 -0.0106102178 -3 -Iteration 18 Energy -92.31227192 -C -0.0250221153 -0.3355657173 0.0020184973 -N -0.9545486707 0.3389791523 0.0090715867 -H 0.9846442425 -0.0020376888 -0.0105565291 -3 -Iteration 17 Energy -92.30748631 -C -0.0284230452 -0.3548556942 0.0021445773 -N -0.9405211045 0.3459715881 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-0.6400260762 -0.8940156657 0.0113155577 -N 0.0361265868 0.0484572597 -0.0004198129 -H 0.6089729459 0.8469341521 -0.0103621900 diff --git a/examples/1-simple-examples/hcn_hnc_irc/psi4/hcn_irc.xyz b/examples/1-simple-examples/hcn_hnc_irc/psi4/hcn_irc.xyz deleted file mode 100644 index 736a9aa9..00000000 --- a/examples/1-simple-examples/hcn_hnc_irc/psi4/hcn_irc.xyz +++ /dev/null @@ -1,400 +0,0 @@ -3 -Iteration 36 Energy -92.35405962 -C 0.0304606046 -0.0047978383 -0.0001124382 -N -1.0881083548 0.1995751570 0.0111741546 -H 1.0627212067 -0.1934015725 -0.0105281615 -3 -Iteration 35 Energy -92.35405962 -C 0.0304605970 -0.0047978815 -0.0001124380 -N -1.0881083506 0.1995751776 0.0111741545 -H 1.0627212101 -0.1934015500 -0.0105281616 -3 -Iteration 34 Energy -92.35404753 -C 0.0303437515 -0.0089724513 -0.0000919215 -N -1.0872088192 0.2014228307 0.0111558054 -H 1.0619385242 -0.1910746332 -0.0105303290 -3 -Iteration 33 Energy -92.35381443 -C 0.0249915049 -0.0286478058 0.0000572668 -N -1.0863202255 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-0.6784715777 0.0047804583 -N -0.5759838710 0.4223007379 0.0045490253 -H 0.7141667293 0.2575465861 -0.0087959286 -3 -Iteration 4 Energy -92.25017035 -C -0.1426777777 -0.6921253546 0.0049479872 -N -0.5550129307 0.4216446922 0.0043227893 -H 0.7027641649 0.2718564086 -0.0087372216 -3 -Iteration 5 Energy -92.25225888 -C -0.1531815362 -0.7056514642 0.0051251536 -N -0.5344272407 0.4202315282 0.0041042542 -H 0.6926822334 0.2867956823 -0.0086958529 -3 -Iteration 6 Energy -92.25463737 -C -0.1647218581 -0.7190928611 0.0053132616 -N -0.5144394463 0.4179864070 0.0038960896 -H 0.6842347608 0.3024822003 -0.0086757963 -3 -Iteration 7 Energy -92.25725494 -C -0.1773580206 -0.7324692344 0.0055130499 -N -0.4952696770 0.4148399527 0.0037010218 -H 0.6777011541 0.3190050279 -0.0086805168 -3 -Iteration 8 Energy -92.26007879 -C -0.1910734044 -0.7457679803 0.0057242788 -N -0.4770973079 0.4107508584 0.0035212021 -H 0.6732441689 0.3363928680 -0.0087119260 -3 -Iteration 9 Energy -92.26309184 -C -0.2057576360 -0.7589414460 0.0059455220 -N -0.4599950892 0.4057253068 0.0033573973 -H 0.6708261816 0.3545918854 -0.0087693644 -3 -Iteration 10 Energy -92.26628353 -C -0.2212239259 -0.7719168620 0.0061744021 -N -0.4438892576 0.3998210921 0.0032085347 -H 0.6701866400 0.3734715161 -0.0088493819 -3 -Iteration 11 Energy -92.26964033 -C -0.2372554960 -0.7846106585 0.0064081641 -N -0.4285818319 0.3931291229 0.0030720309 -H 0.6709107844 0.3928572818 -0.0089466401 -3 -Iteration 12 Energy -92.27314135 -C -0.2536540556 -0.7969443876 0.0066442787 -N -0.4138286457 0.3857466799 0.0029447684 -H 0.6725561578 0.4125734538 -0.0090554922 -3 -Iteration 13 Energy -92.27675880 -C -0.2702631172 -0.8088501200 0.0068807221 -N -0.3994079804 0.3777565507 0.0028239416 -H 0.6747445541 0.4324693155 -0.0091711088 -3 -Iteration 14 Energy -92.28046012 -C -0.2869686877 -0.8202724266 0.0071159926 -N -0.3851532331 0.3692208935 0.0027074428 -H 0.6771953773 0.4524272793 -0.0092898806 -3 -Iteration 15 Energy -92.28421032 -C -0.3036888330 -0.8311670127 0.0073489904 -N -0.3709521038 0.3601843714 0.0025938385 -H 0.6797143933 0.4723583875 -0.0094092740 -3 -Iteration 16 Energy -92.28797384 -C -0.3203621668 -0.8414977353 0.0075788778 -N -0.3567318720 0.3506799379 0.0024821818 -H 0.6821674953 0.4921935436 -0.0095275047 -3 -Iteration 17 Energy -92.29171636 -C -0.3369401436 -0.8512353808 0.0078049895 -N -0.3424465357 0.3407342100 0.0023718471 -H 0.6844601358 0.5118769170 -0.0096432817 -3 -Iteration 18 Energy -92.29540622 -C -0.3533818971 -0.8603561375 0.0080267689 -N -0.3280660416 0.3303713229 0.0022623947 -H 0.6865213952 0.5313605608 -0.0097556087 -3 -Iteration 19 Energy -92.29901553 -C -0.3696517033 -0.8688413052 0.0082437394 -N -0.3135699468 0.3196154954 0.0021534894 -H 0.6882951066 0.5506015559 -0.0098636738 -3 -Iteration 20 Energy -92.30252086 -C -0.3857175537 -0.8766768199 0.0084554862 -N -0.2989428248 0.3084925765 0.0020448434 -H 0.6897338350 0.5695599897 -0.0099667747 -3 -Iteration 21 Energy -92.30590343 -C -0.4015513701 -0.8838542760 0.0086616635 -N -0.2841730174 0.2970307009 0.0019361997 -H 0.6907978440 0.5881993213 -0.0100643083 -3 -Iteration 22 Energy -92.30914898 -C -0.4171278835 -0.8903688746 0.0088619731 -N -0.2692487925 0.2852605397 0.0018272887 -H 0.6914501325 0.6064840811 -0.0101557069 -3 -Iteration 23 Energy -92.31224735 -C -0.4324258006 -0.8962204945 0.0090561817 -N -0.2541601494 0.2732141822 0.0017178530 -H 0.6916594065 0.6243820585 -0.0102404798 -3 -Iteration 24 Energy -92.31519176 -C -0.4474275973 -0.9014128634 0.0092441147 -N -0.2388979327 0.2609246311 0.0016076406 -H 0.6913989865 0.6418639786 -0.0103182004 -3 -Iteration 25 Energy -92.31797814 -C -0.4621187868 -0.9059516370 0.0094256399 -N -0.2234531874 0.2484247887 0.0014964020 -H 0.6906454307 0.6589025946 -0.0103884869 -3 -Iteration 26 Energy -92.32060435 -C -0.4764877729 -0.9098436528 0.0096006620 -N -0.2078184404 0.2357460352 0.0013839107 -H 0.6893796698 0.6754733638 -0.0104510178 -3 -Iteration 27 Energy -92.32306952 -C -0.4905253414 -0.9130962075 0.0097691139 -N -0.1919880598 0.2229176319 0.0012699703 -H 0.6875868576 0.6915543218 -0.0105055294 -3 -Iteration 28 Energy -92.32537341 -C -0.5042224106 -0.9157135729 0.0099309161 -N -0.1759565181 0.2099666370 0.0011543958 -H 0.6852523851 0.7071226821 -0.0105517571 -3 -Iteration 29 Energy -92.32751587 -C -0.5175711877 -0.9176991930 0.0100859992 -N -0.1597222299 0.1969162727 0.0010370628 -H 0.6823668741 0.7221586666 -0.0105895072 -3 -Iteration 30 Energy -92.32949638 -C -0.5305630702 -0.9190533873 0.0102342707 -N -0.1432841019 0.1837881328 0.0009178598 -H 0.6789206286 0.7366410006 -0.0106185756 -3 -Iteration 31 Energy -92.33131371 -C -0.5431880592 -0.9197726549 0.0103756050 -N -0.1266435387 0.1706007739 0.0007967167 -H 0.6749050545 0.7505476272 -0.0106387668 -3 -Iteration 32 Energy -92.33296563 -C -0.5554356863 -0.9198522600 0.0105098659 -N -0.1098053323 0.1573705470 0.0006736104 -H 0.6703144751 0.7638574592 -0.0106499214 -3 -Iteration 33 Energy -92.33444883 -C -0.5672933696 -0.9192846713 0.0106368812 -N -0.0927758739 0.1441135602 0.0005485366 -H 0.6651427001 0.7765468572 -0.0106518630 -3 -Iteration 34 Energy -92.33575883 -C -0.5787476503 -0.9180625919 0.0107564701 -N -0.0755671801 0.1308443429 0.0004215598 -H 0.6593882869 0.7885939951 -0.0106444750 -3 -Iteration 35 Energy -92.33689014 -C -0.5897796208 -0.9161747580 0.0108683740 -N -0.0581931306 0.1175820852 0.0002927432 -H 0.6530462079 0.7999684190 -0.0106275623 -3 -Iteration 36 Energy -92.33783653 -C -0.6003713458 -0.9136198407 0.0109723907 -N -0.0406860953 0.1043439361 0.0001623616 -H 0.6461308976 0.8106516508 -0.0106011974 -3 -Iteration 37 Energy -92.33859152 -C -0.6104821747 -0.9103866594 0.0110680243 -N -0.0230818453 0.0911820990 0.0000305656 -H 0.6386374765 0.8205803067 -0.0105650349 -3 -Iteration 38 Energy -92.33914904 -C -0.6200692458 -0.9065110550 0.0111549713 -N -0.0055141898 0.0781375680 -0.0001013710 -H 0.6306568921 0.8297492333 -0.0105200454 -3 -Iteration 39 Energy -92.33950844 -C -0.6284124188 -0.9011084395 0.0112212823 -N 0.0125147772 0.0660312450 -0.0002426746 -H 0.6209710981 0.8364529407 -0.0104450528 -3 -Iteration 40 Energy -92.33958948 -C -0.6372940750 -0.8977421866 0.0113028650 -N 0.0261654805 0.0510280306 -0.0003227633 -H 0.6162020510 0.8480899022 -0.0104465467 -3 -Iteration 41 Energy -92.33968810 -C -0.6399654645 -0.8939233016 0.0113144694 -N 0.0363663572 0.0487910926 -0.0004239726 -H 0.6086725638 0.8465079552 -0.0103569419 -3 -Iteration 42 Energy -92.33969017 -C -0.6400234248 -0.8940052115 0.0113159518 -N 0.0361610040 0.0485049185 -0.0004204341 -H 0.6089358773 0.8468760392 -0.0103619629 -3 -Iteration 43 Energy -92.33969017 -C -0.6400234163 -0.8940052175 0.0113159593 -N 0.0361609865 0.0485049329 -0.0004204503 -H 0.6089358863 0.8468760308 -0.0103619541 diff --git a/examples/1-simple-examples/hcn_hnc_irc/psi4/output.2024-11-13/hcn.log b/examples/1-simple-examples/hcn_hnc_irc/psi4/output.2024-11-13/hcn.log new file mode 100644 index 00000000..71cff41e --- /dev/null +++ b/examples/1-simple-examples/hcn_hnc_irc/psi4/output.2024-11-13/hcn.log @@ -0,0 +1,430 @@ +geometric-optimize called with the following command line: +/home/heepark/miniconda3/envs/geometric/bin/geometric-optimize hcn.psi4in --irc yes --nt 6 --trust 0.05 --engine psi4 --converge set GAU_LOOSE + + ())))))))))))))))/ + ())))))))))))))))))))))))), + *))))))))))))))))))))))))))))))))) + #, ()))))))))/ .)))))))))), + #%%%%, ()))))) .))))))))* + *%%%%%%, )) .. ,))))))). + *%%%%%%, ***************/. .))))))) + #%%/ (%%%%%%, /*********************. ))))))) + .%%%%%%# *%%%%%%, *******/, **********, .)))))) + .%%%%%%/ *%%%%%%, ** ******** .)))))) + ## .%%%%%%/ (%%%%%%, ,****** /))))) + %%%%%% .%%%%%%# *%%%%%%, ,/////. ****** )))))) + #% %% .%%%%%%/ *%%%%%%, ////////, *****/ ,))))) + #%% %%% %%%# .%%%%%%/ (%%%%%%, ///////. /***** ))))). + #%%%%. %%%%%# /%%%%%%* #%%%%%% /////) ****** ))))), + #%%%%##% %%%# .%%%%%%/ (%%%%%%, ///////. /***** ))))). + ## %%% .%%%%%%/ *%%%%%%, ////////. *****/ ,))))) + #%%%%# /%%%%%%/ (%%%%%% /)/)// ****** )))))) + ## .%%%%%%/ (%%%%%%, ******* )))))) + .%%%%%%/ *%%%%%%, **. /******* .)))))) + *%%%%%%/ (%%%%%% ********/*..,*/********* *)))))) + #%%/ (%%%%%%, *********************/ ))))))) + *%%%%%%, ,**************/ ,))))))/ + (%%%%%% () )))))))) + #%%%%, ()))))) ,)))))))), + #, ()))))))))) ,)))))))))). + ()))))))))))))))))))))))))))))))/ + ())))))))))))))))))))))))). + ())))))))))))))), + +-=#  geomeTRIC started. Version: 1.0.1+242.gb4edfb2.dirty  #=- +Current date and time: 2024-11-13 12:32:43 + #========================================================# +#|  Arguments passed to driver run_optimizer():  |# +#========================================================# +converge ['set', 'GAU_LOOSE'] +engine psi4 +input hcn.psi4in +irc True +nt 6 +trust 0.05 +---------------------------------------------------------- +Using convergence criteria set: convergence_set GAU_LOOSE + The IRC method requested. + Hessian will be computed on the first step. +Psi4 engine selected. Expecting Psi4 input for gradient calculation. +Bonds will be generated from interatomic distances less than 1.20 times sum of covalent radii +3 internal coordinates being used (instead of 9 Cartesians) +Internal coordinate system (atoms numbered from 1): +Distance 1-2 +Distance 1-3 +Angle 2-1-3 + : 2 + : 1 +> ===== Optimization Info: ==== +> Job type: Intrinsic Reaction Coordinate method +> Maximum number of optimization cycles: 300 +> Initial / maximum trust radius (Angstrom): 0.050 / 0.050 +> Convergence Criteria: +> Will converge when all 5 criteria are reached: +> |Delta-E| < 1.00e-06 +> RMS-Grad < 1.70e-03 +> Max-Grad < 2.50e-03 +> RMS-Disp < 6.70e-03 +> Max-Disp < 1.00e-02 +> === End Optimization Info === +Valid Hessian data not found, calculating from scratch. +Calculating Cartesian Hessian using finite difference on Cartesian gradients (18 grads total) +0 / 18 gradient calculations complete +10 / 18 gradient calculations complete +18 / 18 gradient calculations complete +>> Initial Cartesian Hessian Eigenvalues +Hessian Eigenvalues: -1.55888e-01 -2.27641e-04 -7.87811e-05 ... 3.22443e-04 3.48963e-01 2.20893e+00 + +== Summary of harmonic free energy analysis == +Note: Rotational symmetry is set to 1 regardless of true symmetry +1 Imaginary Frequencies (cm^-1): 1215.794i +Note: Free energy does not include contribution from imaginary mode(s) + +Free energy contributions calculated at @ 300.00 K: +Zero-point vibrational energy: 6.5451 kcal/mol +H (Trans + Rot + Vib = Tot): 1.4904 + 0.8942 + 0.0003 = 2.3849 kcal/mol +S (Trans + Rot + Vib = Tot): 35.8748 + 16.3847 + 0.0010 = 52.2605 cal/mol/K +TS (Trans + Rot + Vib = Tot): 10.7624 + 4.9154 + 0.0003 = 15.6782 kcal/mol + +Ground State Electronic Energy : E0 = -92.24601961 au ( -57885.2512 kcal/mol) +Free Energy Correction (Harmonic) : ZPVE + [H-TS]_T,R,V = -0.01075379 au ( -6.7481 kcal/mol) +Gibbs Free Energy (Harmonic) : E0 + ZPVE + [H-TS]_T,R,V = -92.25677340 au ( -57891.9994 kcal/mol) + +Vibrational analysis written to hcn_irc.vdata_first +Step 0 : Gradient = 3.522e-07/4.406e-07 (rms/max) Energy = -92.2460196055 + +First, following the imaginary mode vector +Initial step-size: 0.10251 + newCartesian Iter: 3 Cartesian coordinates obtained (rmsd = 6.722e-04 |dQ| = 7.365e-07) +=> Total step dy = 0.04675 +=> Total step mw-dx = 0.07405 Bohr*sqrt(amu) + +Step 1 : Displace = 1.332e-02/1.405e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.280e-03/5.055e-03 (rms/max) E (change) = -92.2461520536 (-1.324e-04) Quality = 0.976 +=> Total step dy = 0.04506 +=> Total step mw-dx = 0.09422 Bohr*sqrt(amu) + +Step 2 : Displace = 1.868e-02/2.156e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 9.812e-03/1.161e-02 (rms/max) E (change) = -92.2467950924 (-6.430e-04) Quality = 0.994 +=> Total step dy = 0.06015 +=> Total step mw-dx = 0.10127 Bohr*sqrt(amu) + +Step 3 : Displace = 1.824e-02/1.897e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.519e-02/1.613e-02 (rms/max) E (change) = -92.2480721875 (-1.277e-03) Quality = 0.978 +=> Total step dy = 0.05338 +=> Total step mw-dx = 0.10194 Bohr*sqrt(amu) + +Step 4 : Displace = 1.908e-02/2.112e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.131e-02/2.388e-02 (rms/max) E (change) = -92.2499710065 (-1.899e-03) Quality = 0.988 +=> Total step dy = 0.05536 +=> Total step mw-dx = 0.10188 Bohr*sqrt(amu) + +Step 5 : Displace = 1.870e-02/2.018e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.702e-02/3.063e-02 (rms/max) E (change) = -92.2524625578 (-2.492e-03) Quality = 0.992 +=> Total step dy = 0.05499 +=> Total step mw-dx = 0.10193 Bohr*sqrt(amu) + +Step 6 : Displace = 1.872e-02/2.010e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.244e-02/3.747e-02 (rms/max) E (change) = -92.2555116853 (-3.049e-03) Quality = 0.991 +=> Total step dy = 0.05531 +=> Total step mw-dx = 0.10194 Bohr*sqrt(amu) + +Step 7 : Displace = 1.862e-02/1.975e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.735e-02/4.385e-02 (rms/max) E (change) = -92.2590659266 (-3.554e-03) Quality = 0.992 +=> Total step dy = 0.05552 +=> Total step mw-dx = 0.10196 Bohr*sqrt(amu) + +Step 8 : Displace = 1.854e-02/1.944e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.168e-02/4.969e-02 (rms/max) E (change) = -92.2630630222 (-3.997e-03) Quality = 0.992 +=> Total step dy = 0.05577 +=> Total step mw-dx = 0.10198 Bohr*sqrt(amu) + +Step 9 : Displace = 1.843e-02/1.910e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.534e-02/5.483e-02 (rms/max) E (change) = -92.2674327468 (-4.370e-03) Quality = 0.992 +=> Total step dy = 0.05603 +=> Total step mw-dx = 0.10200 Bohr*sqrt(amu) + +Step 10 : Displace = 1.833e-02/1.875e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.830e-02/5.917e-02 (rms/max) E (change) = -92.2721013562 (-4.669e-03) Quality = 0.993 +=> Total step dy = 0.05630 +=> Total step mw-dx = 0.10202 Bohr*sqrt(amu) + +Step 11 : Displace = 1.821e-02/1.839e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.055e-02/6.267e-02 (rms/max) E (change) = -92.2769946234 (-4.893e-03) Quality = 0.993 +=> Total step dy = 0.05657 +=> Total step mw-dx = 0.10205 Bohr*sqrt(amu) + +Step 12 : Displace = 1.809e-02/1.824e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.211e-02/6.532e-02 (rms/max) E (change) = -92.2820407915 (-5.046e-03) Quality = 0.994 +=> Total step dy = 0.05683 +=> Total step mw-dx = 0.10207 Bohr*sqrt(amu) + +Step 13 : Displace = 1.797e-02/1.847e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.302e-02/6.713e-02 (rms/max) E (change) = -92.2871727677 (-5.132e-03) Quality = 0.995 +=> Total step dy = 0.05708 +=> Total step mw-dx = 0.10209 Bohr*sqrt(amu) + +Step 14 : Displace = 1.784e-02/1.870e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.335e-02/6.816e-02 (rms/max) E (change) = -92.2923295870 (-5.157e-03) Quality = 0.995 +=> Total step dy = 0.05734 +=> Total step mw-dx = 0.10211 Bohr*sqrt(amu) + +Step 15 : Displace = 1.771e-02/1.893e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.314e-02/6.847e-02 (rms/max) E (change) = -92.2974572508 (-5.128e-03) Quality = 0.996 +=> Total step dy = 0.05758 +=> Total step mw-dx = 0.10214 Bohr*sqrt(amu) + +Step 16 : Displace = 1.757e-02/1.915e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.246e-02/6.815e-02 (rms/max) E (change) = -92.3025089183 (-5.052e-03) Quality = 0.997 +=> Total step dy = 0.05782 +=> Total step mw-dx = 0.10216 Bohr*sqrt(amu) + +Step 17 : Displace = 1.743e-02/1.938e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.139e-02/6.725e-02 (rms/max) E (change) = -92.3074446402 (-4.936e-03) Quality = 0.997 +=> Total step dy = 0.05805 +=> Total step mw-dx = 0.10218 Bohr*sqrt(amu) + +Step 18 : Displace = 1.729e-02/1.959e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.997e-02/6.586e-02 (rms/max) E (change) = -92.3122308252 (-4.786e-03) Quality = 0.998 +=> Total step dy = 0.05828 +=> Total step mw-dx = 0.10220 Bohr*sqrt(amu) + +Step 19 : Displace = 1.715e-02/1.981e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.826e-02/6.405e-02 (rms/max) E (change) = -92.3168395073 (-4.609e-03) Quality = 0.998 +=> Total step dy = 0.05849 +=> Total step mw-dx = 0.10223 Bohr*sqrt(amu) + +Step 20 : Displace = 1.700e-02/2.002e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.629e-02/6.185e-02 (rms/max) E (change) = -92.3212475365 (-4.408e-03) Quality = 0.998 +=> Total step dy = 0.05870 +=> Total step mw-dx = 0.10225 Bohr*sqrt(amu) + +Step 21 : Displace = 1.685e-02/2.022e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.411e-02/5.931e-02 (rms/max) E (change) = -92.3254357608 (-4.188e-03) Quality = 0.999 +=> Total step dy = 0.05890 +=> Total step mw-dx = 0.10227 Bohr*sqrt(amu) + +Step 22 : Displace = 1.670e-02/2.042e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.173e-02/5.647e-02 (rms/max) E (change) = -92.3293882487 (-3.952e-03) Quality = 0.999 +=> Total step dy = 0.05909 +=> Total step mw-dx = 0.10229 Bohr*sqrt(amu) + +Step 23 : Displace = 1.656e-02/2.062e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.918e-02/5.334e-02 (rms/max) E (change) = -92.3330915445 (-3.703e-03) Quality = 0.999 +=> Total step dy = 0.05927 +=> Total step mw-dx = 0.10231 Bohr*sqrt(amu) + +Step 24 : Displace = 1.641e-02/2.081e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.647e-02/4.993e-02 (rms/max) E (change) = -92.3365339553 (-3.442e-03) Quality = 0.999 +=> Total step dy = 0.05943 +=> Total step mw-dx = 0.10233 Bohr*sqrt(amu) + +Step 25 : Displace = 1.627e-02/2.099e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.360e-02/4.626e-02 (rms/max) E (change) = -92.3397048605 (-3.171e-03) Quality = 0.999 +=> Total step dy = 0.05959 +=> Total step mw-dx = 0.10235 Bohr*sqrt(amu) + +Step 26 : Displace = 1.614e-02/2.116e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.058e-02/4.231e-02 (rms/max) E (change) = -92.3425940018 (-2.889e-03) Quality = 0.999 +=> Total step dy = 0.05973 +=> Total step mw-dx = 0.10237 Bohr*sqrt(amu) + +Step 27 : Displace = 1.601e-02/2.131e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.738e-02/3.807e-02 (rms/max) E (change) = -92.3451907769 (-2.597e-03) Quality = 0.999 +=> Total step dy = 0.05986 +=> Total step mw-dx = 0.10239 Bohr*sqrt(amu) + +Step 28 : Displace = 1.589e-02/2.145e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.401e-02/3.352e-02 (rms/max) E (change) = -92.3474835787 (-2.293e-03) Quality = 0.998 +=> Total step dy = 0.05997 +=> Total step mw-dx = 0.10241 Bohr*sqrt(amu) + +Step 29 : Displace = 1.579e-02/2.158e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.044e-02/2.864e-02 (rms/max) E (change) = -92.3494593304 (-1.976e-03) Quality = 0.998 +=> Total step dy = 0.06006 +=> Total step mw-dx = 0.10242 Bohr*sqrt(amu) + +Step 30 : Displace = 1.570e-02/2.169e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.666e-02/2.342e-02 (rms/max) E (change) = -92.3511032746 (-1.644e-03) Quality = 0.997 +=> Total step dy = 0.06014 +=> Total step mw-dx = 0.10244 Bohr*sqrt(amu) + +Step 31 : Displace = 1.562e-02/2.178e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.267e-02/1.785e-02 (rms/max) E (change) = -92.3523995949 (-1.296e-03) Quality = 0.996 +=> Total step dy = 0.06019 +=> Total step mw-dx = 0.10246 Bohr*sqrt(amu) + +Step 32 : Displace = 1.556e-02/2.185e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 8.484e-03/1.197e-02 (rms/max) E (change) = -92.3533326238 (-9.330e-04) Quality = 0.994 +=> Total step dy = 0.06024 +=> Total step mw-dx = 0.10247 Bohr*sqrt(amu) + +Step 33 : Displace = 1.552e-02/2.190e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.145e-03/5.851e-03 (rms/max) E (change) = -92.3538889141 (-5.563e-04) Quality = 0.992 +=> Total step dy = 0.06021 +=> Total step mw-dx = 0.10245 Bohr*sqrt(amu) + +Step 34 : Displace = 1.456e-02/2.057e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.428e-04/6.244e-04 (rms/max) E (change) = -92.3540600112 (-1.711e-04) Quality = 0.986 +=> Total step dy = 0.00000 +=> Total step mw-dx = 0.00000 Bohr*sqrt(amu) + +Step 35 : Displace = 2.038e-09/2.829e-09 (rms/max) Trust = 5.000e-02 (=) Grad = 4.429e-04/6.246e-04 (rms/max) E (change) = -92.3540600110 (+1.643e-10) Quality = -52.770 + +IRC forward direction converged +IRC backward direction starts here + +Step 0 : Gradient = 3.522e-07/4.406e-07 (rms/max) Energy = -92.2460196055 + +First, following the imaginary mode vector +Initial step-size: 0.10251 + newCartesian Iter: 3 Cartesian coordinates obtained (rmsd = 2.881e-05 |dQ| = 1.916e-09) +=> Total step dy = 0.05514 +=> Total step mw-dx = 0.10223 Bohr*sqrt(amu) + +Step 1 : Displace = 1.866e-02/2.076e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.398e-03/6.097e-03 (rms/max) E (change) = -92.2463003721 (-2.808e-04) Quality = 0.992 +=> Total step dy = 0.05492 +=> Total step mw-dx = 0.10299 Bohr*sqrt(amu) + +Step 2 : Displace = 1.886e-02/2.143e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.033e-02/1.095e-02 (rms/max) E (change) = -92.2471249112 (-8.245e-04) Quality = 0.989 +=> Total step dy = 0.05728 +=> Total step mw-dx = 0.10324 Bohr*sqrt(amu) + +Step 3 : Displace = 1.877e-02/2.092e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.466e-02/1.512e-02 (rms/max) E (change) = -92.2484420113 (-1.317e-03) Quality = 0.990 +=> Total step dy = 0.05866 +=> Total step mw-dx = 0.10329 Bohr*sqrt(amu) + +Step 4 : Displace = 1.872e-02/2.074e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.840e-02/1.890e-02 (rms/max) E (change) = -92.2501881837 (-1.746e-03) Quality = 0.990 +=> Total step dy = 0.06070 +=> Total step mw-dx = 0.10333 Bohr*sqrt(amu) + +Step 5 : Displace = 1.867e-02/2.034e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.152e-02/2.213e-02 (rms/max) E (change) = -92.2522980186 (-2.110e-03) Quality = 0.991 +=> Total step dy = 0.06331 +=> Total step mw-dx = 0.10335 Bohr*sqrt(amu) + +Step 6 : Displace = 1.865e-02/1.977e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.410e-02/2.488e-02 (rms/max) E (change) = -92.2547108637 (-2.413e-03) Quality = 0.993 +=> Total step dy = 0.06629 +=> Total step mw-dx = 0.10336 Bohr*sqrt(amu) + +Step 7 : Displace = 1.868e-02/1.907e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.625e-02/2.718e-02 (rms/max) E (change) = -92.2573774394 (-2.667e-03) Quality = 0.995 +=> Total step dy = 0.06930 +=> Total step mw-dx = 0.10334 Bohr*sqrt(amu) + +Step 8 : Displace = 1.876e-02/1.972e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.812e-02/2.911e-02 (rms/max) E (change) = -92.2602626486 (-2.885e-03) Quality = 0.997 +=> Total step dy = 0.07191 +=> Total step mw-dx = 0.10331 Bohr*sqrt(amu) + +Step 9 : Displace = 1.889e-02/2.025e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.980e-02/3.071e-02 (rms/max) E (change) = -92.2633429218 (-3.080e-03) Quality = 0.998 +=> Total step dy = 0.07382 +=> Total step mw-dx = 0.10328 Bohr*sqrt(amu) + +Step 10 : Displace = 1.902e-02/2.058e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.135e-02/3.197e-02 (rms/max) E (change) = -92.2666000715 (-3.257e-03) Quality = 0.999 +=> Total step dy = 0.07494 +=> Total step mw-dx = 0.10325 Bohr*sqrt(amu) + +Step 11 : Displace = 1.912e-02/2.072e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.277e-02/3.386e-02 (rms/max) E (change) = -92.2700153475 (-3.415e-03) Quality = 0.998 +=> Total step dy = 0.07535 +=> Total step mw-dx = 0.10321 Bohr*sqrt(amu) + +Step 12 : Displace = 1.917e-02/2.069e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.400e-02/3.587e-02 (rms/max) E (change) = -92.2735659158 (-3.551e-03) Quality = 0.998 +=> Total step dy = 0.07520 +=> Total step mw-dx = 0.10319 Bohr*sqrt(amu) + +Step 13 : Displace = 1.919e-02/2.055e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.502e-02/3.783e-02 (rms/max) E (change) = -92.2772242004 (-3.658e-03) Quality = 0.997 +=> Total step dy = 0.07460 +=> Total step mw-dx = 0.10316 Bohr*sqrt(amu) + +Step 14 : Displace = 1.916e-02/2.031e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.579e-02/3.965e-02 (rms/max) E (change) = -92.2809583274 (-3.734e-03) Quality = 0.997 +=> Total step dy = 0.07366 +=> Total step mw-dx = 0.10314 Bohr*sqrt(amu) + +Step 15 : Displace = 1.910e-02/2.000e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.628e-02/4.124e-02 (rms/max) E (change) = -92.2847339915 (-3.776e-03) Quality = 0.996 +=> Total step dy = 0.07245 +=> Total step mw-dx = 0.10312 Bohr*sqrt(amu) + +Step 16 : Displace = 1.902e-02/1.988e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.648e-02/4.253e-02 (rms/max) E (change) = -92.2885162673 (-3.782e-03) Quality = 0.996 +=> Total step dy = 0.07101 +=> Total step mw-dx = 0.10310 Bohr*sqrt(amu) + +Step 17 : Displace = 1.891e-02/1.970e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.640e-02/4.347e-02 (rms/max) E (change) = -92.2922714167 (-3.755e-03) Quality = 0.996 +=> Total step dy = 0.07012 +=> Total step mw-dx = 0.10309 Bohr*sqrt(amu) + +Step 18 : Displace = 1.885e-02/1.967e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.614e-02/4.431e-02 (rms/max) E (change) = -92.2959673342 (-3.696e-03) Quality = 0.996 +=> Total step dy = 0.06895 +=> Total step mw-dx = 0.10305 Bohr*sqrt(amu) + +Step 19 : Displace = 1.875e-02/1.954e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.573e-02/4.504e-02 (rms/max) E (change) = -92.2995731490 (-3.606e-03) Quality = 0.996 +=> Total step dy = 0.06741 +=> Total step mw-dx = 0.10293 Bohr*sqrt(amu) + +Step 20 : Displace = 1.861e-02/1.929e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.519e-02/4.557e-02 (rms/max) E (change) = -92.3030614651 (-3.488e-03) Quality = 0.997 +=> Total step dy = 0.06547 +=> Total step mw-dx = 0.10271 Bohr*sqrt(amu) + +Step 21 : Displace = 1.841e-02/1.893e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.453e-02/4.580e-02 (rms/max) E (change) = -92.3064104697 (-3.349e-03) Quality = 0.998 +=> Total step dy = 0.06308 +=> Total step mw-dx = 0.10236 Bohr*sqrt(amu) + +Step 22 : Displace = 1.816e-02/1.885e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.373e-02/4.564e-02 (rms/max) E (change) = -92.3096058959 (-3.195e-03) Quality = 1.000 +=> Total step dy = 0.06030 +=> Total step mw-dx = 0.10196 Bohr*sqrt(amu) + +Step 23 : Displace = 1.787e-02/1.915e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.276e-02/4.498e-02 (rms/max) E (change) = -92.3126424218 (-3.037e-03) Quality = 1.002 +=> Total step dy = 0.05724 +=> Total step mw-dx = 0.10164 Bohr*sqrt(amu) + +Step 24 : Displace = 1.757e-02/1.948e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.158e-02/4.378e-02 (rms/max) E (change) = -92.3155226592 (-2.880e-03) Quality = 1.003 +=> Total step dy = 0.05408 +=> Total step mw-dx = 0.10153 Bohr*sqrt(amu) + +Step 25 : Displace = 1.729e-02/1.985e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.013e-02/4.201e-02 (rms/max) E (change) = -92.3182534715 (-2.731e-03) Quality = 1.004 +=> Total step dy = 0.05109 +=> Total step mw-dx = 0.10168 Bohr*sqrt(amu) + +Step 26 : Displace = 1.707e-02/2.024e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.843e-02/3.974e-02 (rms/max) E (change) = -92.3208396622 (-2.586e-03) Quality = 1.004 +=> Total step dy = 0.04856 +=> Total step mw-dx = 0.10201 Bohr*sqrt(amu) + +Step 27 : Displace = 1.691e-02/2.059e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.656e-02/3.713e-02 (rms/max) E (change) = -92.3232797751 (-2.440e-03) Quality = 1.003 +=> Total step dy = 0.04661 +=> Total step mw-dx = 0.10233 Bohr*sqrt(amu) + +Step 28 : Displace = 1.681e-02/2.086e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.463e-02/3.443e-02 (rms/max) E (change) = -92.3255676395 (-2.288e-03) Quality = 1.002 +=> Total step dy = 0.04508 +=> Total step mw-dx = 0.10254 Bohr*sqrt(amu) + +Step 29 : Displace = 1.672e-02/2.104e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.277e-02/3.182e-02 (rms/max) E (change) = -92.3276971839 (-2.130e-03) Quality = 1.001 +=> Total step dy = 0.04364 +=> Total step mw-dx = 0.10260 Bohr*sqrt(amu) + +Step 30 : Displace = 1.663e-02/2.118e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.098e-02/2.936e-02 (rms/max) E (change) = -92.3296641691 (-1.967e-03) Quality = 1.000 +=> Total step dy = 0.04207 +=> Total step mw-dx = 0.10257 Bohr*sqrt(amu) + +Step 31 : Displace = 1.651e-02/2.130e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.923e-02/2.700e-02 (rms/max) E (change) = -92.3314653528 (-1.801e-03) Quality = 0.999 +=> Total step dy = 0.04019 +=> Total step mw-dx = 0.10241 Bohr*sqrt(amu) + +Step 32 : Displace = 1.636e-02/2.141e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.749e-02/2.464e-02 (rms/max) E (change) = -92.3330972555 (-1.632e-03) Quality = 0.999 +=> Total step dy = 0.03817 +=> Total step mw-dx = 0.10216 Bohr*sqrt(amu) + +Step 33 : Displace = 1.620e-02/2.150e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.568e-02/2.214e-02 (rms/max) E (change) = -92.3345565935 (-1.459e-03) Quality = 1.000 +=> Total step dy = 0.03580 +=> Total step mw-dx = 0.10169 Bohr*sqrt(amu) + +Step 34 : Displace = 1.598e-02/2.156e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.386e-02/1.958e-02 (rms/max) E (change) = -92.3358390169 (-1.282e-03) Quality = 1.000 +=> Total step dy = 0.03426 +=> Total step mw-dx = 0.10149 Bohr*sqrt(amu) + +Step 35 : Displace = 1.587e-02/2.162e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.188e-02/1.677e-02 (rms/max) E (change) = -92.3369415400 (-1.103e-03) Quality = 0.997 +=> Total step dy = 0.03059 +=> Total step mw-dx = 0.09925 Bohr*sqrt(amu) + +Step 36 : Displace = 1.524e-02/2.121e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.269e-02/1.776e-02 (rms/max) E (change) = -92.3378140209 (-8.725e-04) Quality = 0.930 +=> Total step dy = 0.03352 +=> Total step mw-dx = 0.10146 Bohr*sqrt(amu) + +Step 37 : Displace = 1.513e-02/2.089e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.594e-02/2.233e-02 (rms/max) E (change) = -92.3384294592 (-6.154e-04) Quality = 0.666 +=> Total step dy = 0.02299 +=> Total step mw-dx = 0.07723 Bohr*sqrt(amu) + +Step 38 : Displace = 1.148e-02/1.618e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 6.278e-03/8.816e-03 (rms/max) E (change) = -92.3389667953 (-5.373e-04) Quality = 1.018 +=> Total step dy = 0.03009 +=> Total step mw-dx = 0.10132 Bohr*sqrt(amu) + +Step 39 : Displace = 1.563e-02/2.186e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.530e-03/6.198e-03 (rms/max) E (change) = -92.3393953545 (-4.286e-04) Quality = 0.976 +=> Total step dy = 0.02225 +=> Total step mw-dx = 0.07875 Bohr*sqrt(amu) + +Step 40 : Displace = 1.208e-02/1.705e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.577e-03/3.052e-03 (rms/max) E (change) = -92.3396017226 (-2.064e-04) Quality = 1.030 +=> Total step dy = 0.02138 +=> Total step mw-dx = 0.07603 Bohr*sqrt(amu) + +Step 41 : Displace = 1.167e-02/1.648e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.315e-03/1.783e-03 (rms/max) E (change) = -92.3396844409 (-8.272e-05) Quality = 1.026 +=> Total step dy = 0.00704 +=> Total step mw-dx = 0.02470 Bohr*sqrt(amu) + +Step 42 : Displace = 2.731e-03/3.840e-03 (rms/max) Trust = 5.000e-02 (=) Grad = 8.687e-04/1.066e-03 (rms/max) E (change) = -92.3396892641 (-4.823e-06) Quality = 1.093 +=> Total step dy = 0.00131 +=> Total step mw-dx = 0.00459 Bohr*sqrt(amu) + +Step 43 : Displace = 4.658e-05/6.130e-05 (rms/max) Trust = 5.000e-02 (=) Grad = 7.970e-04/9.881e-04 (rms/max) E (change) = -92.3396894816 (-2.175e-07) Quality = 1.043 +Hessian Eigenvalues: 2.53600e-01 6.69284e-01 2.11817e+00 +Converged! =D + + #==========================================================================# + #| If this code has benefited your research, please support us by citing: |# + #| |# + #| Wang, L.-P.; Song, C.C. (2016) "Geometry optimization made simple with |# + #| translation and rotation coordinates", J. Chem, Phys. 144, 214108. |# + #| http://dx.doi.org/10.1063/1.4952956 |# + #==========================================================================# + Time elapsed since start of run_optimizer: 96.874 seconds diff --git a/examples/1-simple-examples/hcn_hnc_irc/psi4/output.2024-11-13/hcn.tmp.tar.gz b/examples/1-simple-examples/hcn_hnc_irc/psi4/output.2024-11-13/hcn.tmp.tar.gz new file mode 100644 index 00000000..fe78b0b8 Binary files /dev/null and b/examples/1-simple-examples/hcn_hnc_irc/psi4/output.2024-11-13/hcn.tmp.tar.gz differ diff --git a/examples/1-simple-examples/hcn_hnc_irc/psi4/hcn_irc.vdata_first b/examples/1-simple-examples/hcn_hnc_irc/psi4/output.2024-11-13/hcn_irc.vdata_first similarity index 84% rename from examples/1-simple-examples/hcn_hnc_irc/psi4/hcn_irc.vdata_first rename to examples/1-simple-examples/hcn_hnc_irc/psi4/output.2024-11-13/hcn_irc.vdata_first index 2f86edec..f0887bd8 100644 --- a/examples/1-simple-examples/hcn_hnc_irc/psi4/hcn_irc.vdata_first +++ b/examples/1-simple-examples/hcn_hnc_irc/psi4/output.2024-11-13/hcn_irc.vdata_first @@ -33,18 +33,18 @@ # # == Summary of harmonic free energy analysis == # Note: Rotational symmetry is set to 1 regardless of true symmetry -# 1 Imaginary Frequencies (cm^-1): 1216.628i +# 1 Imaginary Frequencies (cm^-1): 1215.794i # Note: Free energy does not include contribution from imaginary mode(s) # # Free energy contributions calculated at @ 300.00 K: -# Zero-point vibrational energy: 6.5462 kcal/mol +# Zero-point vibrational energy: 6.5451 kcal/mol # H (Trans + Rot + Vib = Tot): 1.4904 + 0.8942 + 0.0003 = 2.3849 kcal/mol # S (Trans + Rot + Vib = Tot): 35.8748 + 16.3847 + 0.0010 = 52.2605 cal/mol/K # TS (Trans + Rot + Vib = Tot): 10.7624 + 4.9154 + 0.0003 = 15.6782 kcal/mol # # Ground State Electronic Energy : E0 = -92.24601961 au ( -57885.2512 kcal/mol) -# Free Energy Correction (Harmonic) : ZPVE + [H-TS]_T,R,V = -0.01075215 au ( -6.7471 kcal/mol) -# Gibbs Free Energy (Harmonic) : E0 + ZPVE + [H-TS]_T,R,V = -92.25677176 au ( -57891.9983 kcal/mol) +# Free Energy Correction (Harmonic) : ZPVE + [H-TS]_T,R,V = -0.01075379 au ( -6.7481 kcal/mol) +# Gibbs Free Energy (Harmonic) : E0 + ZPVE + [H-TS]_T,R,V = -92.25677340 au ( -57891.9994 kcal/mol) # 3 @@ -53,17 +53,17 @@ Iteration 0 Energy -92.24601961 N -0.6393457902 0.4205365638 0.0052498438 H 0.7532976101 0.2173493463 -0.0090384631 --1216.627655 --0.043241 -0.081698 0.000849 - 0.075247 0.009658 -0.000867 --0.530394 0.839272 0.001931 +-1215.794315 +-0.043210 -0.081886 0.000850 + 0.075167 0.009786 -0.000867 +-0.529654 0.839728 0.001920 - 2126.843363 --0.336110 0.647430 0.000691 - 0.302679 -0.564562 -0.000707 --0.201098 0.130675 0.001596 + 2125.991725 +-0.335426 0.646601 0.000687 + 0.302596 -0.563750 -0.000710 +-0.208092 0.129275 0.001679 - 2452.260196 --0.057189 -0.024156 0.000737 --0.013060 -0.015338 0.000213 - 0.862926 0.500960 -0.011742 + 2452.391154 + 0.057356 0.023713 -0.000736 + 0.012939 0.015678 -0.000214 +-0.863237 -0.500418 0.011743 diff --git a/examples/1-simple-examples/hcn_hnc_irc/psi4/output.2024-11-13/hcn_irc.xyz b/examples/1-simple-examples/hcn_hnc_irc/psi4/output.2024-11-13/hcn_irc.xyz new file mode 100644 index 00000000..a800f7ed --- /dev/null +++ b/examples/1-simple-examples/hcn_hnc_irc/psi4/output.2024-11-13/hcn_irc.xyz @@ -0,0 +1,395 @@ +3 +Iteration 35 Energy -92.35406001 +C 0.0300334543 -0.0046767328 -0.0001083271 +N -1.0887362263 0.1980320978 0.0111881303 +H 1.0637762285 -0.1919796188 -0.0105462483 +3 +Iteration 34 Energy -92.35406001 +C 0.0300334527 -0.0046767328 -0.0001083266 +N -1.0887362275 0.1980320981 0.0111881301 +H 1.0637762313 -0.1919796191 -0.0105462485 +3 +Iteration 33 Energy -92.35388891 +C 0.0265824787 -0.0249505411 0.0000228346 +N -1.0864082149 0.2076473051 0.0111183668 +H 1.0648991927 -0.1813210178 -0.0106076465 +3 +Iteration 32 Energy -92.35333262 +C 0.0226900791 -0.0464978502 0.0001646907 +N -1.0833086338 0.2177700326 0.0110378296 +H 1.0656920111 -0.1698964362 -0.0106689654 +3 +Iteration 31 Energy -92.35239959 +C 0.0189216160 -0.0680166228 0.0003050604 +N -1.0792545023 0.2276996010 0.0109477471 +H 1.0654063428 -0.1583072320 -0.0107192527 +3 +Iteration 30 Energy -92.35110327 +C 0.0151832814 -0.0894740727 0.0004448181 +N -1.0743491369 0.2374447711 0.0108492087 +H 1.0642393120 -0.1465949522 -0.0107604719 +3 +Iteration 29 Energy -92.34945933 +C 0.0115096953 -0.1108511434 0.0005834976 +N -1.0685830716 0.2469942247 0.0107421628 +H 1.0621468329 -0.1347673351 -0.0107921054 +3 +Iteration 28 Energy -92.34748358 +C 0.0078838921 -0.1321267079 0.0007211868 +N -1.0619876206 0.2563444931 0.0106269678 +H 1.0591771850 -0.1228420390 -0.0108145997 +3 +Iteration 27 Energy -92.34519078 +C 0.0043105882 -0.1532815924 0.0008577460 +N -1.0545783790 0.2654897071 0.0105038213 +H 1.0553412473 -0.1108323685 -0.0108280124 +3 +Iteration 26 Energy -92.34259400 +C 0.0007814539 -0.1742993857 0.0009931904 +N -1.0463839605 0.2744274794 0.0103730471 +H 1.0506759631 -0.0987523476 -0.0108326826 +3 +Iteration 25 Energy -92.33970486 +C -0.0027053682 -0.1951649404 0.0011274707 +N -1.0374281655 0.2831550705 0.0102349179 +H 1.0452069902 -0.0866143838 -0.0108288338 +3 +Iteration 24 Energy -92.33653396 +C -0.0061564257 -0.2158654103 0.0012605992 +N -1.0277396388 0.2916713664 0.0100897522 +H 1.0389695210 -0.0744302099 -0.0108167965 +3 +Iteration 23 Energy -92.33309154 +C -0.0095758150 -0.2363890842 0.0013925667 +N -1.0173439110 0.2999751500 0.0099378345 +H 1.0319931825 -0.0622103196 -0.0107968463 +3 +Iteration 22 Energy -92.32938825 +C -0.0129698817 -0.2567265026 0.0015233990 +N -1.0062692646 0.3080664340 0.0097794741 +H 1.0243126027 -0.0499641852 -0.0107693182 +3 +Iteration 21 Energy -92.32543576 +C -0.0163462191 -0.2768689577 0.0016531390 +N -0.9945416943 0.3159448044 0.0096149569 +H 1.0159613699 -0.0377001005 -0.0107345410 +3 +Iteration 20 Energy -92.32124754 +C -0.0197122710 -0.2968085542 0.0017818316 +N -0.9821854100 0.3236096443 0.0094445506 +H 1.0069711376 -0.0254253439 -0.0106928273 +3 +Iteration 19 Energy -92.31683951 +C -0.0230794967 -0.3165391231 0.0019095737 +N -0.9692262679 0.3310606457 0.0092685392 +H 0.9973792211 -0.0131457764 -0.0106445580 +3 +Iteration 18 Energy -92.31223083 +C -0.0264600286 -0.3360540332 0.0020364674 +N -0.9556859720 0.3382959617 0.0090871685 +H 0.9872194571 -0.0008661824 -0.0105900810 +3 +Iteration 17 Energy -92.30744464 +C -0.0298675529 -0.3553469304 0.0021626330 +N -0.9415846648 0.3453128404 0.0089006714 +H 0.9765256742 0.0114098362 -0.0105297495 +3 +Iteration 16 Energy -92.30250892 +C -0.0333195263 -0.3744118628 0.0022882339 +N -0.9269417609 0.3521073087 0.0087092784 +H 0.9653347437 0.0236803003 -0.0104639574 +3 +Iteration 15 Energy -92.29745725 +C -0.0368317887 -0.3932414025 0.0024134091 +N -0.9117720427 0.3586734006 0.0085131787 +H 0.9536772879 0.0359437481 -0.0103930329 +3 +Iteration 14 Energy -92.29232959 +C -0.0404253159 -0.4118287622 0.0025383566 +N -0.8960909973 0.3650037054 0.0083125756 +H 0.9415897697 0.0482008030 -0.0103173773 +3 +Iteration 13 Energy -92.28717277 +C -0.0441126545 -0.4301639173 0.0026631673 +N -0.8799072147 0.3710890402 0.0081076055 +H 0.9290933256 0.0604506232 -0.0102372179 +3 +Iteration 12 Energy -92.28204079 +C -0.0479212694 -0.4482404051 0.0027881117 +N -0.8632363072 0.3769186213 0.0078984887 +H 0.9162310332 0.0726975299 -0.0101530456 +3 +Iteration 11 Energy -92.27699462 +C -0.0518678681 -0.4660477124 0.0029133241 +N -0.8460867888 0.3824800682 0.0076853754 +H 0.9030281135 0.0849433904 -0.0100651446 +3 +Iteration 10 Energy -92.27210136 +C -0.0559720469 -0.4835757981 0.0030389723 +N -0.8284688178 0.3877596721 0.0074684396 +H 0.8895143212 0.0971918722 -0.0099738571 +3 +Iteration 9 Energy -92.26743275 +C -0.0602544331 -0.5008149944 0.0031652374 +N -0.8103940357 0.3927426866 0.0072478768 +H 0.8757219253 0.1094480540 -0.0098795594 +3 +Iteration 8 Energy -92.26306302 +C -0.0647382923 -0.5177566074 0.0032923336 +N -0.7918765693 0.3974131013 0.0070239152 +H 0.8616883181 0.1217192523 -0.0097826939 +3 +Iteration 7 Energy -92.25906593 +C -0.0694425811 -0.5343908493 0.0034204230 +N -0.7729293350 0.4017542811 0.0067967725 +H 0.8474453726 0.1340123144 -0.0096836406 +3 +Iteration 6 Energy -92.25551169 +C -0.0744174349 -0.5507207959 0.0035500679 +N -0.7535866747 0.4057461797 0.0065669166 +H 0.8330775661 0.1463503624 -0.0095834296 +3 +Iteration 5 Energy -92.25246256 +C -0.0795984204 -0.5667008905 0.0036803540 +N -0.7338150130 0.4093771264 0.0063340342 +H 0.8184868899 0.1586995103 -0.0094808333 +3 +Iteration 4 Energy -92.24997101 +C -0.0854273170 -0.5825123788 0.0038169461 +N -0.7138889898 0.4125825931 0.0061014253 +H 0.8043897633 0.1713055319 -0.0093848165 +3 +Iteration 3 Energy -92.24807219 +C -0.0904580251 -0.5974607188 0.0039408343 +N -0.6929719024 0.4155209424 0.0058592128 +H 0.7885033840 0.1833155226 -0.0092664922 +3 +Iteration 2 Energy -92.24679509 +C -0.0992402829 -0.6135771086 0.0041111185 +N -0.6741084375 0.4174965717 0.0056438878 +H 0.7784221768 0.1974562831 -0.0092214514 +3 +Iteration 1 Energy -92.24615205 +C -0.1012394346 -0.6247141668 0.0041843002 +N -0.6526850981 0.4198640843 0.0053987716 +H 0.7589979892 0.2062258287 -0.0090495169 +3 +Iteration 0 Energy -92.24601961 +C -0.1088783634 -0.6365101639 0.0043221742 +N -0.6393457902 0.4205365638 0.0052498438 +H 0.7532976101 0.2173493463 -0.0090384631 +3 +Iteration 1 Energy -92.24630037 +C -0.1162988464 -0.6510180565 0.0044701582 +N -0.6186388781 0.4219458640 0.0050169758 +H 0.7400111810 0.2304479387 -0.0089535791 +3 +Iteration 2 Energy -92.24712491 +C -0.1245667587 -0.6646420574 0.0046233329 +N -0.5972083273 0.4221457080 0.0047817707 +H 0.7268485425 0.2438720956 -0.0088715488 +3 +Iteration 3 Energy -92.24844201 +C -0.1336837459 -0.6787084619 0.0047878288 +N -0.5762864310 0.4221157496 0.0045531855 +H 0.7150436334 0.2579684585 -0.0088074594 +3 +Iteration 4 Energy -92.25018818 +C -0.1437149990 -0.6925660358 0.0049613573 +N -0.5555687116 0.4213109755 0.0043304032 +H 0.7043571671 0.2726308065 -0.0087582056 +3 +Iteration 5 Energy -92.25229802 +C -0.1547642294 -0.7063338789 0.0051456010 +N -0.5352982914 0.4197184518 0.0041161413 +H 0.6951359772 0.2879911733 -0.0087281874 +3 +Iteration 6 Energy -92.25471086 +C -0.1669167451 -0.7200474548 0.0053416560 +N -0.5156839897 0.4172668745 0.0039130113 +H 0.6876741912 0.3041563266 -0.0087211125 +3 +Iteration 7 Energy -92.25737744 +C -0.1801894438 -0.7337067453 0.0055497070 +N -0.4969101231 0.4139021503 0.0037232776 +H 0.6821730234 0.3211803413 -0.0087394296 +3 +Iteration 8 Energy -92.26026265 +C -0.1945039155 -0.7472710540 0.0057687091 +N -0.4790837351 0.4096102853 0.0035481747 +H 0.6786611071 0.3390365149 -0.0087833289 +3 +Iteration 9 Energy -92.26334292 +C -0.2096904806 -0.7606644702 0.0059964576 +N -0.4621868414 0.4044277761 0.0033873379 +H 0.6769507785 0.3576124403 -0.0088502406 +3 +Iteration 10 Energy -92.26660007 +C -0.2255353598 -0.7737971575 0.0062302013 +N -0.4460861580 0.3984286352 0.0032389691 +H 0.6766949743 0.3767442685 -0.0089356155 +3 +Iteration 11 Energy -92.27001535 +C -0.2418346535 -0.7865830095 0.0064673144 +N -0.4305907648 0.3916966385 0.0031005949 +H 0.6774988748 0.3962621172 -0.0090343544 +3 +Iteration 12 Energy -92.27356592 +C -0.2584232780 -0.7989507348 0.0067056635 +N -0.4155144861 0.3843069466 0.0029698336 +H 0.6790112206 0.4160195344 -0.0091419422 +3 +Iteration 13 Energy -92.27722420 +C -0.2751767392 -0.8108435112 0.0069436258 +N -0.4007014601 0.3763196331 0.0028447045 +H 0.6809516557 0.4358996242 -0.0092547754 +3 +Iteration 14 Energy -92.28095833 +C -0.2920014110 -0.8222143921 0.0071799614 +N -0.3860340798 0.3677806394 0.0027237101 +H 0.6831089473 0.4558094989 -0.0093701165 +3 +Iteration 15 Energy -92.28473399 +C -0.3088259450 -0.8330253010 0.0074137147 +N -0.3714272066 0.3587258517 0.0026057542 +H 0.6853266081 0.4756751955 -0.0094859141 +3 +Iteration 16 Energy -92.28851627 +C -0.3255935885 -0.8432447802 0.0076441205 +N -0.3568208246 0.3491848124 0.0024900447 +H 0.6874878696 0.4954357140 -0.0096006103 +3 +Iteration 17 Energy -92.29227142 +C -0.3422558535 -0.8528450877 0.0078705207 +N -0.3421702483 0.3391841301 0.0023759704 +H 0.6894995583 0.5150367038 -0.0097129362 +3 +Iteration 18 Energy -92.29596733 +C -0.3588675475 -0.8619225270 0.0080939583 +N -0.3276501978 0.3287051831 0.0022655272 +H 0.6915912018 0.5345930901 -0.0098259306 +3 +Iteration 19 Energy -92.29957315 +C -0.3753702138 -0.8704738832 0.0083137795 +N -0.3131812393 0.3178229568 0.0021575011 +H 0.6936249096 0.5540266726 -0.0099377256 +3 +Iteration 20 Energy -92.30306147 +C -0.3916947935 -0.8784799632 0.0085291408 +N -0.2986683607 0.3066239047 0.0020504549 +H 0.6954366107 0.5732318047 -0.0100460408 +3 +Iteration 21 Energy -92.30641047 +C -0.4077716292 -0.8858723912 0.0087389657 +N -0.2840578330 0.2951415999 0.0019436467 +H 0.6969029187 0.5921065375 -0.0101490574 +3 +Iteration 22 Energy -92.30960590 +C -0.4235255448 -0.8925863418 0.0089421334 +N -0.2692821190 0.2834316336 0.0018360817 +H 0.6978811203 0.6105304544 -0.0102446603 +3 +Iteration 23 Energy -92.31264242 +C -0.4388914476 -0.8985426851 0.0091375678 +N -0.2542895785 0.2715194178 0.0017270785 +H 0.6982544826 0.6283990135 -0.0103310914 +3 +Iteration 24 Energy -92.31552266 +C -0.4538215405 -0.9036740073 0.0093244356 +N -0.2390201108 0.2594244316 0.0016158902 +H 0.6979151078 0.6456253219 -0.0104067709 +3 +Iteration 25 Energy -92.31825347 +C -0.4682973943 -0.9079303259 0.0095023050 +N -0.2234326209 0.2471357618 0.0015021178 +H 0.6968034718 0.6621703102 -0.0104708678 +3 +Iteration 26 Energy -92.32083966 +C -0.4823356154 -0.9113151879 0.0096713738 +N -0.2075196478 0.2346369002 0.0013857558 +H 0.6949287197 0.6780540339 -0.0105235747 +3 +Iteration 27 Energy -92.32327978 +C -0.4959901110 -0.9139066426 0.0098325911 +N -0.1913415579 0.2219087711 0.0012675521 +H 0.6924051253 0.6933736177 -0.0105665883 +3 +Iteration 28 Energy -92.32556764 +C -0.5093337342 -0.9158532004 0.0099874379 +N -0.1749802521 0.2089763154 0.0011482871 +H 0.6893874428 0.7082526312 -0.0106021701 +3 +Iteration 29 Energy -92.32769718 +C -0.5224215965 -0.9172911706 0.0101371447 +N -0.1585039263 0.1958853872 0.0010284950 +H 0.6859989793 0.7227815296 -0.0106320848 +3 +Iteration 30 Energy -92.32966417 +C -0.5352623570 -0.9182856842 0.0102821064 +N -0.1419185216 0.1827077578 0.0009079100 +H 0.6822543351 0.7369536726 -0.0106564615 +3 +Iteration 31 Energy -92.33146535 +C -0.5478198857 -0.9188083759 0.0104217972 +N -0.1252262137 0.1694737876 0.0007864160 +H 0.6781195559 0.7507103345 -0.0106746583 +3 +Iteration 32 Energy -92.33309726 +C -0.5600306347 -0.9187992206 0.0105552460 +N -0.1083766600 0.1562625982 0.0006630979 +H 0.6734807512 0.7639123686 -0.0106847890 +3 +Iteration 33 Energy -92.33455659 +C -0.5718203088 -0.9181461274 0.0106811237 +N -0.0914452257 0.1430053282 0.0005390971 +H 0.6683389911 0.7765165453 -0.0106866659 +3 +Iteration 34 Energy -92.33583902 +C -0.5831364316 -0.9168684168 0.0107989459 +N -0.0742373064 0.1300153204 0.0004108419 +H 0.6624471945 0.7882288426 -0.0106762329 +3 +Iteration 35 Energy -92.33694154 +C -0.5938900895 -0.9146613015 0.0109063357 +N -0.0574752844 0.1163573037 0.0002905401 +H 0.6564388304 0.7996797440 -0.0106633209 +3 +Iteration 36 Energy -92.33781402 +C -0.6040851880 -0.9125749192 0.0110081757 +N -0.0390551105 0.1058399906 0.0001376365 +H 0.6482137549 0.8081106748 -0.0106122573 +3 +Iteration 37 Energy -92.33842946 +C -0.6122944019 -0.9076719650 0.0110753250 +N -0.0266141499 0.0890530135 0.0000789937 +H 0.6439820083 0.8199946977 -0.0106207638 +3 +Iteration 38 Energy -92.33896680 +C -0.6196354048 -0.9058645534 0.0111472490 +N -0.0115442727 0.0831744111 -0.0000586616 +H 0.6362531340 0.8240658885 -0.0105550325 +3 +Iteration 39 Energy -92.33939535 +C -0.6289988624 -0.9016525329 0.0112302010 +N 0.0054384511 0.0694120946 -0.0001808956 +H 0.6286338677 0.8336161844 -0.0105157505 +3 +Iteration 40 Energy -92.33960172 +C -0.6358509941 -0.8978004176 0.0112873572 +N 0.0195708505 0.0598816311 -0.0002914721 +H 0.6213536001 0.8392945327 -0.0104623302 +3 +Iteration 41 Energy -92.33968444 +C -0.6420701025 -0.8934939732 0.0113354992 +N 0.0328094040 0.0500723367 -0.0003909919 +H 0.6143341549 0.8447973828 -0.0104109525 +3 +Iteration 42 Energy -92.33968926 +C -0.6433705125 -0.8922884703 0.0113441599 +N 0.0360433483 0.0480010474 -0.0004168004 +H 0.6124006207 0.8456631691 -0.0103938047 +3 +Iteration 43 Energy -92.33968948 +C -0.6433403308 -0.8922466887 0.0113436328 +N 0.0360490631 0.0480089560 -0.0004168991 +H 0.6123647242 0.8456134789 -0.0103931789 diff --git a/examples/1-simple-examples/hcn_hnc_irc/qchem/hcn_irc.xyz b/examples/1-simple-examples/hcn_hnc_irc/qchem/hcn_irc.xyz deleted file mode 100644 index 809650e0..00000000 --- a/examples/1-simple-examples/hcn_hnc_irc/qchem/hcn_irc.xyz +++ /dev/null @@ -1,400 +0,0 @@ -3 -Iteration 36 Energy -92.35408361 -C 0.0304548833 -0.0047967302 -0.0001123808 -N -1.0881201190 0.1995750316 0.0111742838 -H 1.0627386922 -0.1934025552 -0.0105283481 -3 -Iteration 35 Energy -92.35408361 -C 0.0304548443 -0.0047967712 -0.0001123802 -N -1.0881201456 0.1995750596 0.0111742840 -H 1.0627387578 -0.1934025422 -0.0105283489 -3 -Iteration 34 Energy -92.35407142 -C 0.0303414127 -0.0089884139 -0.0000918224 -N -1.0872142652 0.2014294478 0.0111558345 -H 1.0619463090 -0.1910652877 -0.0105304572 -3 -Iteration 33 Energy -92.35383808 -C 0.0249852329 -0.0286612815 0.0000573975 -N -1.0863272231 0.2111647445 0.0111012708 -H 1.0664154466 -0.1811277167 -0.0106251134 -3 -Iteration 32 Energy -92.35324621 -C 0.0233232931 -0.0494157759 0.0001712159 -N -1.0812675223 0.2204013937 0.0110033887 -H 1.0630176857 -0.1696098716 -0.0106410497 -3 -Iteration 31 Energy -92.35231297 -C 0.0197881483 -0.0699690697 0.0003045854 -N -1.0772159860 0.2298287601 0.0109156491 -H 1.0625012942 -0.1584839441 -0.0106866796 -3 -Iteration 30 Energy -92.35102582 -C 0.0162110697 -0.0907872411 0.0004396340 -N -1.0723308445 0.2392356853 0.0108188905 -H 1.0611932313 -0.1470726979 -0.0107249696 -3 -Iteration 29 Energy -92.34939530 -C 0.0126359183 -0.1117100670 0.0005751439 -N -1.0666121686 0.2485429115 0.0107134791 -H 1.0590497068 -0.1354570983 -0.0107550680 -3 -Iteration 28 Energy -92.34743460 -C 0.0090821803 -0.1326488818 0.0007104933 -N -1.0600727392 0.2577095133 0.0105997430 -H 1.0560640153 -0.1236848853 -0.0107766814 -3 -Iteration 27 Energy -92.34515695 -C 0.0055583276 -0.1535475184 0.0008453309 -N -1.0527305561 0.2667116916 0.0104779888 -H 1.0522456850 -0.1117884270 -0.0107897648 -3 -Iteration 26 Energy -92.34257461 -C 0.0020673662 -0.1743669401 0.0009794439 -N -1.0446077216 0.2755347707 0.0103485257 -H 1.0476138120 -0.0997920844 -0.0107944147 -3 -Iteration 25 Energy -92.33969868 -C -0.0013906075 -0.1950781249 0.0011126973 -N -1.0357285939 0.2841692701 0.0102116637 -H 1.0421926579 -0.0877153990 -0.0107908062 -3 -Iteration 24 Energy -92.33653950 -C -0.0048173030 -0.2156585138 0.0012450061 -N -1.0261187886 0.2926089326 0.0100677117 -H 1.0360095481 -0.0755746726 -0.0107791629 -3 -Iteration 23 Energy -92.33310717 -C -0.0082159051 -0.2360900243 0.0013763216 -N -1.0158044369 0.3008495694 0.0099169747 -H 1.0290937985 -0.0633837989 -0.0107597414 -3 -Iteration 22 Energy -92.32941226 -C -0.0115911483 -0.2563578146 0.0015066272 -N -1.0048115970 0.3088882799 0.0097597509 -H 1.0214762018 -0.0511547191 -0.0107328232 -3 -Iteration 21 Energy -92.32546645 -C -0.0149495775 -0.2764494309 0.0016359371 -N -0.9931657638 0.3167228457 0.0095963292 -H 1.0131887978 -0.0388976686 -0.0106987114 -3 -Iteration 20 Energy -92.32128324 -C -0.0182998405 -0.2963541654 0.0017642964 -N -0.9808914497 0.3243512130 0.0094269871 -H 1.0042647467 -0.0266213014 -0.0106577286 -3 -Iteration 19 Energy -92.31687863 -C -0.0216529039 -0.3160625373 0.0018917814 -N -0.9680118232 0.3317710277 0.0092519887 -H 0.9947381835 -0.0143327442 -0.0106102152 -3 -Iteration 18 Energy -92.31227188 -C -0.0250221110 -0.3355658530 0.0020184979 -N -0.9545484048 0.3389792202 0.0090715835 -H 0.9846439722 -0.0020376210 -0.0105565264 -3 -Iteration 17 Energy -92.30748627 -C -0.0284230396 -0.3548558211 0.0021445779 -N -0.9405208367 0.3459716502 0.0088860052 -H 0.9740173328 0.0102599172 -0.0104970281 -3 -Iteration 16 Energy -92.30254993 -C -0.0318731581 -0.3739242174 0.0022701745 -N -0.9259467530 0.3527428329 0.0086954719 -H 0.9628933676 0.0225571307 -0.0104320914 -3 -Iteration 15 Energy -92.29749668 -C -0.0353913376 -0.3927626059 0.0023954551 -N -0.9108417873 0.3592857623 0.0085001868 -H 0.9513065814 0.0348525898 -0.0103620870 -3 -Iteration 14 Energy -92.29236671 -C -0.0389973216 -0.4113621408 0.0025205949 -N -0.8952197563 0.3655918434 0.0083003405 -H 0.9392905344 0.0471460436 -0.0102873805 -3 -Iteration 13 Energy -92.28720712 -C -0.0427112793 -0.4297134756 0.0026457712 -N -0.8790930391 0.3716509264 0.0080961152 -H 0.9268777749 0.0594382954 -0.0102083315 -3 -Iteration 12 Energy -92.28207222 -C -0.0465535569 -0.4478068078 0.0027711613 -N -0.8624731514 0.3774514204 0.0078876902 -H 0.9141001648 0.0717311336 -0.0101252966 -3 -Iteration 11 Energy -92.27702322 -C -0.0505446959 -0.4656320693 0.0028969433 -N -0.8453714775 0.3829804480 0.0076752493 -H 0.9009896299 0.0840273676 -0.0100386377 -3 -Iteration 10 Energy -92.27212747 -C -0.0547057294 -0.4831792562 0.0030233011 -N -0.8278001014 0.3882239975 0.0074589892 -H 0.8875792873 0.0963310049 -0.0099487354 -3 -Iteration 9 Energy -92.26745697 -C -0.0590587145 -0.5004388716 0.0031504321 -N -0.8097726720 0.3931670295 0.0072391283 -H 0.8739048430 0.1086475883 -0.0098560055 -3 -Iteration 8 Energy -92.26308608 -C -0.0636274346 -0.5174024493 0.0032785572 -N -0.7913052503 0.3977935074 0.0070159162 -H 0.8600061415 0.1209846881 -0.0097609186 -3 -Iteration 7 Energy -92.25908868 -C -0.0684381966 -0.5340631298 0.0034079325 -N -0.7724171183 0.4020863352 0.0067896425 -H 0.8459287714 0.1333525408 -0.0096640201 -3 -Iteration 6 Energy -92.25553475 -C -0.0735206141 -0.5504162520 0.0035388601 -N -0.7531315308 0.4060272066 0.0065606457 -H 0.8317256014 0.1457647916 -0.0095659509 -3 -Iteration 5 Energy -92.25248668 -C -0.0789078600 -0.5664597826 0.0036716934 -N -0.7334762067 0.4095964488 0.0063293196 -H 0.8174575231 0.1582390801 -0.0094674581 -3 -Iteration 4 Energy -92.24999566 -C -0.0846311573 -0.5821925116 0.0038067681 -N -0.7134809297 0.4127737437 0.0060960833 -H 0.8031855434 0.1707945141 -0.0093692966 -3 -Iteration 3 Energy -92.24809801 -C -0.0904462157 -0.5974963957 0.0039408696 -N -0.6930388977 0.4155829861 0.0058596592 -H 0.7885585699 0.1832891558 -0.0092669740 -3 -Iteration 2 Energy -92.24681885 -C -0.0988591369 -0.6134400726 0.0041063202 -N -0.6737909780 0.4175896091 0.0056399885 -H 0.7777235714 0.1972262097 -0.0092127538 -3 -Iteration 1 Energy -92.24617540 -C -0.1012348110 -0.6247081901 0.0041842221 -N -0.6526921761 0.4198642525 0.0053988482 -H 0.7590004436 0.2062196837 -0.0090495154 -3 -Iteration 0 Energy -92.24604268 -C -0.1088783634 -0.6365101639 0.0043221742 -N -0.6393457902 0.4205365638 0.0052498438 -H 0.7532976101 0.2173493463 -0.0090384631 -3 -Iteration 1 Energy -92.24632346 -C -0.1162923826 -0.6510128752 0.0044700636 -N -0.6186304268 0.4219453856 0.0050168856 -H 0.7399962659 0.2304432359 -0.0089533943 -3 -Iteration 2 Energy -92.24714692 -C -0.1243467273 -0.6645535601 0.0046205196 -N -0.5970865089 0.4222151005 0.0047801192 -H 0.7265066927 0.2437142058 -0.0088670839 -3 -Iteration 3 Energy -92.24845906 -C -0.1331062768 -0.6784674023 0.0047804048 -N -0.5759814573 0.4222997955 0.0045490032 -H 0.7141611906 0.2575433530 -0.0087958532 -3 -Iteration 4 Energy -92.25019381 -C -0.1426738341 -0.6921207193 0.0049479227 -N -0.5550104288 0.4216439526 0.0043227653 -H 0.7027577194 0.2718525129 -0.0087371332 -3 -Iteration 5 Energy -92.25228254 -C -0.1531769092 -0.7056464043 0.0051250797 -N -0.5344246661 0.4202309163 0.0041042289 -H 0.6926750317 0.2867912343 -0.0086957537 -3 -Iteration 6 Energy -92.25466120 -C -0.1647168035 -0.7190876271 0.0053131822 -N -0.5144370526 0.4179859203 0.0038960657 -H 0.6842273126 0.3024774530 -0.0086756930 -3 -Iteration 7 Energy -92.25727890 -C -0.1773527597 -0.7324638780 0.0055129677 -N -0.4952675982 0.4148394575 0.0037010014 -H 0.6776938144 0.3190001667 -0.0086804142 -3 -Iteration 8 Energy -92.26010285 -C -0.1910681915 -0.7457626668 0.0057241973 -N -0.4770958566 0.4107502793 0.0035211889 -H 0.6732375046 0.3363881337 -0.0087118313 -3 -Iteration 9 Energy -92.26311597 -C -0.2057527306 -0.7589365451 0.0059454458 -N -0.4599948299 0.4057247212 0.0033573972 -H 0.6708210170 0.3545875702 -0.0087692881 -3 -Iteration 10 Energy -92.26630770 -C -0.2212192764 -0.7719121425 0.0061743295 -N -0.4438900213 0.3998203709 0.0032085464 -H 0.6701827541 0.3734675178 -0.0088493210 -3 -Iteration 11 Energy -92.26966450 -C -0.2372511688 -0.7846063507 0.0064080969 -N -0.4285839357 0.3931283964 0.0030720573 -H 0.6709085611 0.3928537005 -0.0089465993 -3 -Iteration 12 Energy -92.27316549 -C -0.2536498828 -0.7969402661 0.0066442141 -N -0.4138317353 0.3857459479 0.0029448055 -H 0.6725550746 0.4125700645 -0.0090554647 -3 -Iteration 13 Energy -92.27678288 -C -0.2702590547 -0.8088462058 0.0068806596 -N -0.3994120367 0.3777558859 0.0028239890 -H 0.6747445479 0.4324660661 -0.0091710938 -3 -Iteration 14 Energy -92.28048415 -C -0.2869647493 -0.8202688965 0.0071159333 -N -0.3851583870 0.3692204340 0.0027075013 -H 0.6771965928 0.4524242087 -0.0092898797 -3 -Iteration 15 Energy -92.28423428 -C -0.3036849117 -0.8311638084 0.0073489328 -N -0.3709581157 0.3601842156 0.0025939050 -H 0.6797164839 0.4723553390 -0.0094092828 -3 -Iteration 16 Energy -92.28799775 -C -0.3203582351 -0.8414949006 0.0075788218 -N -0.3567386759 0.3506801726 0.0024822551 -H 0.6821703674 0.4921904743 -0.0095275220 -3 -Iteration 17 Energy -92.29174025 -C -0.3369361146 -0.8512328288 0.0078049337 -N -0.3424538969 0.3407348985 0.0023719244 -H 0.6844634680 0.5118736764 -0.0096433032 -3 -Iteration 18 Energy -92.29543012 -C -0.3533777300 -0.8603538420 0.0080267128 -N -0.3280738316 0.3303725182 0.0022624743 -H 0.6865250181 0.5313570699 -0.0097556322 -3 -Iteration 19 Energy -92.29903948 -C -0.3696473629 -0.8688392469 0.0082436825 -N -0.3135780424 0.3196172540 0.0021535698 -H 0.6882988618 0.5505977391 -0.0098636973 -3 -Iteration 20 Energy -92.30254487 -C -0.3857131425 -0.8766752225 0.0084554306 -N -0.2989513838 0.3084949556 0.0020449260 -H 0.6897379828 0.5695560131 -0.0099668017 -3 -Iteration 21 Energy -92.30592752 -C -0.4015466464 -0.8838527599 0.0086616049 -N -0.2841814875 0.2970337893 0.0019362781 -H 0.6908015904 0.5881947168 -0.0100643281 -3 -Iteration 22 Energy -92.30917314 -C -0.4171229365 -0.8903675203 0.0088619128 -N -0.2692574029 0.2852642261 0.0018273658 -H 0.6914537959 0.6064790404 -0.0101557237 -3 -Iteration 23 Energy -92.31227156 -C -0.4324207000 -0.8962194344 0.0090561210 -N -0.2541690027 0.2732184776 0.0017179300 -H 0.6916631592 0.6243767030 -0.0102404961 -3 -Iteration 24 Energy -92.31521598 -C -0.4474222521 -0.9014119493 0.0092440520 -N -0.2389068603 0.2609295686 0.0016077155 -H 0.6914025689 0.6418581269 -0.0103182126 -3 -Iteration 25 Energy -92.31800232 -C -0.4621132603 -0.9059509299 0.0094255762 -N -0.2234623870 0.2484302568 0.0014964773 -H 0.6906491038 0.6588964193 -0.0103884986 -3 -Iteration 26 Energy -92.32062844 -C -0.4764821696 -0.9098433316 0.0096005993 -N -0.2078280815 0.2357520037 0.0013839886 -H 0.6893837076 0.6754670741 -0.0104510329 -3 -Iteration 27 Energy -92.32309347 -C -0.4905194040 -0.9130958367 0.0097690473 -N -0.1919978070 0.2229241519 0.0012700469 -H 0.6875906676 0.6915474310 -0.0105055393 -3 -Iteration 28 Energy -92.32539715 -C -0.5042164810 -0.9157136584 0.0099308517 -N -0.1759670522 0.2099733976 0.0011544798 -H 0.6852569897 0.7071160070 -0.0105517767 -3 -Iteration 29 Energy -92.32753934 -C -0.5175651757 -0.9176996744 0.0100859357 -N -0.1597331562 0.1969235852 0.0010371486 -H 0.6823717884 0.7221518355 -0.0105895294 -3 -Iteration 30 Energy -92.32951952 -C -0.5305568368 -0.9190539732 0.0102342052 -N -0.1432955128 0.1837957913 0.0009179493 -H 0.6789258060 0.7366339281 -0.0106185996 -3 -Iteration 31 Energy -92.33133649 -C -0.5431818935 -0.9197738118 0.0103755429 -N -0.1266557699 0.1706086517 0.0007968141 -H 0.6749111200 0.7505409062 -0.0106388021 -3 -Iteration 32 Energy -92.33298805 -C -0.5554295288 -0.9198539250 0.0105098063 -N -0.1098180914 0.1573788795 0.0006737115 -H 0.6703210767 0.7638507917 -0.0106499629 -3 -Iteration 33 Energy -92.33447090 -C -0.5672874222 -0.9192871037 0.0106368274 -N -0.0927895796 0.1441219877 0.0005486476 -H 0.6651504583 0.7765408622 -0.0106519202 -3 -Iteration 34 Energy -92.33578062 -C -0.5787413811 -0.9180649906 0.0107564127 -N -0.0755811068 0.1308533512 0.0004216705 -H 0.6593959445 0.7885873856 -0.0106445283 -3 -Iteration 35 Energy -92.33691176 -C -0.5897744825 -0.9161791598 0.0108683382 -N -0.0582091454 0.1175900547 0.0002928815 -H 0.6530570844 0.7999648513 -0.0106276648 -3 -Iteration 36 Energy -92.33785813 -C -0.6003648429 -0.9136228449 0.0109723335 -N -0.0407001941 0.1043547781 0.0001624658 -H 0.6461384935 0.8106438129 -0.0106012443 -3 -Iteration 37 Energy -92.33861325 -C -0.6104795168 -0.9103945972 0.0110680318 -N -0.0231025350 0.0911854689 0.0000307762 -H 0.6386555083 0.8205848745 -0.0105652531 -3 -Iteration 38 Energy -92.33917110 -C -0.6200563340 -0.9065084249 0.0111548180 -N -0.0055212749 0.0781633353 -0.0001014123 -H 0.6306510654 0.8297208359 -0.0105198508 -3 -Iteration 39 Energy -92.33953197 -C -0.6284488885 -0.9011481635 0.0112218641 -N 0.0124543897 0.0659415421 -0.0002416011 -H 0.6210679553 0.8365823677 -0.0104467081 -3 -Iteration 40 Energy -92.33962651 -C -0.6374543470 -0.8975154744 0.0113035723 -N 0.0267899280 0.0509095904 -0.0003290441 -H 0.6157378755 0.8479816302 -0.0104409733 -3 -Iteration 41 Energy -92.33970705 -C -0.6398664254 -0.8937888862 0.0113127672 -N 0.0365720181 0.0490780529 -0.0004275434 -H 0.6083678638 0.8460865795 -0.0103516689 -3 -Iteration 42 Energy -92.33971310 -C -0.6400260514 -0.8940156643 0.0113155575 -N 0.0361265882 0.0484573118 -0.0004198131 -H 0.6089729196 0.8469340987 -0.0103621894 -3 -Iteration 43 Energy -92.33971310 -C -0.6400260530 -0.8940156536 0.0113155574 -N 0.0361265868 0.0484572816 -0.0004198130 -H 0.6089729226 0.8469341182 -0.0103621896 diff --git a/examples/1-simple-examples/hcn_hnc_irc/qchem/output.2024-11-13/hcn.log b/examples/1-simple-examples/hcn_hnc_irc/qchem/output.2024-11-13/hcn.log new file mode 100644 index 00000000..ddae1eff --- /dev/null +++ b/examples/1-simple-examples/hcn_hnc_irc/qchem/output.2024-11-13/hcn.log @@ -0,0 +1,430 @@ +geometric-optimize called with the following command line: +/home/heepark/miniconda3/envs/geometric/bin/geometric-optimize hcn.qcin --irc yes --nt 6 --trust 0.05 --engine qchem --converge set GAU_LOOSE + + ())))))))))))))))/ + ())))))))))))))))))))))))), + *))))))))))))))))))))))))))))))))) + #, ()))))))))/ .)))))))))), + #%%%%, ()))))) .))))))))* + *%%%%%%, )) .. ,))))))). + *%%%%%%, ***************/. .))))))) + #%%/ (%%%%%%, /*********************. ))))))) + .%%%%%%# *%%%%%%, *******/, **********, .)))))) + .%%%%%%/ *%%%%%%, ** ******** .)))))) + ## .%%%%%%/ (%%%%%%, ,****** /))))) + %%%%%% .%%%%%%# *%%%%%%, ,/////. ****** )))))) + #% %% .%%%%%%/ *%%%%%%, ////////, *****/ ,))))) + #%% %%% %%%# .%%%%%%/ (%%%%%%, ///////. /***** ))))). + #%%%%. %%%%%# /%%%%%%* #%%%%%% /////) ****** ))))), + #%%%%##% %%%# .%%%%%%/ (%%%%%%, ///////. /***** ))))). + ## %%% .%%%%%%/ *%%%%%%, ////////. *****/ ,))))) + #%%%%# /%%%%%%/ (%%%%%% /)/)// ****** )))))) + ## .%%%%%%/ (%%%%%%, ******* )))))) + .%%%%%%/ *%%%%%%, **. /******* .)))))) + *%%%%%%/ (%%%%%% ********/*..,*/********* *)))))) + #%%/ (%%%%%%, *********************/ ))))))) + *%%%%%%, ,**************/ ,))))))/ + (%%%%%% () )))))))) + #%%%%, ()))))) ,)))))))), + #, ()))))))))) ,)))))))))). + ()))))))))))))))))))))))))))))))/ + ())))))))))))))))))))))))). + ())))))))))))))), + +-=#  geomeTRIC started. Version: 1.0.1+242.gb4edfb2.dirty  #=- +Current date and time: 2024-11-13 12:42:57 + #========================================================# +#|  Arguments passed to driver run_optimizer():  |# +#========================================================# +converge ['set', 'GAU_LOOSE'] +engine qchem +input hcn.qcin +irc True +nt 6 +trust 0.05 +---------------------------------------------------------- +Using convergence criteria set: convergence_set GAU_LOOSE + The IRC method requested. + Hessian will be computed on the first step. +Q-Chem engine selected. Expecting Q-Chem input for gradient calculation. +Bonds will be generated from interatomic distances less than 1.20 times sum of covalent radii +3 internal coordinates being used (instead of 9 Cartesians) +Internal coordinate system (atoms numbered from 1): +Distance 1-2 +Distance 1-3 +Angle 2-1-3 + : 2 + : 1 +> ===== Optimization Info: ==== +> Job type: Intrinsic Reaction Coordinate method +> Maximum number of optimization cycles: 300 +> Initial / maximum trust radius (Angstrom): 0.050 / 0.050 +> Convergence Criteria: +> Will converge when all 5 criteria are reached: +> |Delta-E| < 1.00e-06 +> RMS-Grad < 1.70e-03 +> Max-Grad < 2.50e-03 +> RMS-Disp < 6.70e-03 +> Max-Disp < 1.00e-02 +> === End Optimization Info === +Valid Hessian data not found, calculating from scratch. +Calculating Cartesian Hessian using finite difference on Cartesian gradients (18 grads total) +0 / 18 gradient calculations complete +10 / 18 gradient calculations complete +18 / 18 gradient calculations complete +>> Initial Cartesian Hessian Eigenvalues +Hessian Eigenvalues: -1.55708e-01 -1.91297e-05 -1.13161e-05 ... 2.72361e-05 3.48853e-01 2.20991e+00 + +== Summary of harmonic free energy analysis == +Note: Rotational symmetry is set to 1 regardless of true symmetry +1 Imaginary Frequencies (cm^-1): 1215.913i +Note: Free energy does not include contribution from imaginary mode(s) + +Free energy contributions calculated at @ 300.00 K: +Zero-point vibrational energy: 6.5453 kcal/mol +H (Trans + Rot + Vib = Tot): 1.4904 + 0.8942 + 0.0003 = 2.3849 kcal/mol +S (Trans + Rot + Vib = Tot): 35.8748 + 16.3847 + 0.0010 = 52.2605 cal/mol/K +TS (Trans + Rot + Vib = Tot): 10.7624 + 4.9154 + 0.0003 = 15.6782 kcal/mol + +Ground State Electronic Energy : E0 = -92.24604268 au ( -57885.2657 kcal/mol) +Free Energy Correction (Harmonic) : ZPVE + [H-TS]_T,R,V = -0.01075345 au ( -6.7479 kcal/mol) +Gibbs Free Energy (Harmonic) : E0 + ZPVE + [H-TS]_T,R,V = -92.25679613 au ( -57892.0136 kcal/mol) + +Vibrational analysis written to hcn_irc.vdata_first +Step 0 : Gradient = 5.374e-06/7.004e-06 (rms/max) Energy = -92.2460426787 + +First, following the imaginary mode vector +Initial step-size: 0.10250 + newCartesian Iter: 3 Cartesian coordinates obtained (rmsd = 6.711e-04 |dQ| = 7.342e-07) +=> Total step dy = 0.04677 +=> Total step mw-dx = 0.07409 Bohr*sqrt(amu) + +Step 1 : Displace = 1.333e-02/1.406e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.283e-03/5.055e-03 (rms/max) E (change) = -92.2461754009 (-1.327e-04) Quality = 0.976 +=> Total step dy = 0.04507 +=> Total step mw-dx = 0.09423 Bohr*sqrt(amu) + +Step 2 : Displace = 1.868e-02/2.156e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 9.818e-03/1.161e-02 (rms/max) E (change) = -92.2468189747 (-6.436e-04) Quality = 0.993 +=> Total step dy = 0.06016 +=> Total step mw-dx = 0.10126 Bohr*sqrt(amu) + +Step 3 : Displace = 1.824e-02/1.896e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.519e-02/1.614e-02 (rms/max) E (change) = -92.2480965410 (-1.278e-03) Quality = 0.978 +=> Total step dy = 0.05335 +=> Total step mw-dx = 0.10194 Bohr*sqrt(amu) + +Step 4 : Displace = 1.908e-02/2.113e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.132e-02/2.389e-02 (rms/max) E (change) = -92.2499958033 (-1.899e-03) Quality = 0.988 +=> Total step dy = 0.05536 +=> Total step mw-dx = 0.10187 Bohr*sqrt(amu) + +Step 5 : Displace = 1.870e-02/2.018e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.702e-02/3.063e-02 (rms/max) E (change) = -92.2524876706 (-2.492e-03) Quality = 0.992 +=> Total step dy = 0.05498 +=> Total step mw-dx = 0.10192 Bohr*sqrt(amu) + +Step 6 : Displace = 1.872e-02/2.010e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.244e-02/3.747e-02 (rms/max) E (change) = -92.2555369703 (-3.049e-03) Quality = 0.991 +=> Total step dy = 0.05530 +=> Total step mw-dx = 0.10193 Bohr*sqrt(amu) + +Step 7 : Displace = 1.862e-02/1.975e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.735e-02/4.385e-02 (rms/max) E (change) = -92.2590911946 (-3.554e-03) Quality = 0.992 +=> Total step dy = 0.05551 +=> Total step mw-dx = 0.10195 Bohr*sqrt(amu) + +Step 8 : Displace = 1.853e-02/1.944e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.168e-02/4.969e-02 (rms/max) E (change) = -92.2630880896 (-3.997e-03) Quality = 0.992 +=> Total step dy = 0.05577 +=> Total step mw-dx = 0.10197 Bohr*sqrt(amu) + +Step 9 : Displace = 1.843e-02/1.910e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.534e-02/5.483e-02 (rms/max) E (change) = -92.2674574502 (-4.369e-03) Quality = 0.992 +=> Total step dy = 0.05603 +=> Total step mw-dx = 0.10199 Bohr*sqrt(amu) + +Step 10 : Displace = 1.832e-02/1.875e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.830e-02/5.917e-02 (rms/max) E (change) = -92.2721255693 (-4.668e-03) Quality = 0.993 +=> Total step dy = 0.05629 +=> Total step mw-dx = 0.10201 Bohr*sqrt(amu) + +Step 11 : Displace = 1.821e-02/1.839e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.055e-02/6.267e-02 (rms/max) E (change) = -92.2770182639 (-4.893e-03) Quality = 0.993 +=> Total step dy = 0.05656 +=> Total step mw-dx = 0.10204 Bohr*sqrt(amu) + +Step 12 : Displace = 1.809e-02/1.824e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.211e-02/6.532e-02 (rms/max) E (change) = -92.2820638173 (-5.046e-03) Quality = 0.994 +=> Total step dy = 0.05682 +=> Total step mw-dx = 0.10206 Bohr*sqrt(amu) + +Step 13 : Displace = 1.797e-02/1.847e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.302e-02/6.713e-02 (rms/max) E (change) = -92.2871951691 (-5.131e-03) Quality = 0.995 +=> Total step dy = 0.05708 +=> Total step mw-dx = 0.10208 Bohr*sqrt(amu) + +Step 14 : Displace = 1.784e-02/1.870e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.335e-02/6.816e-02 (rms/max) E (change) = -92.2923513820 (-5.156e-03) Quality = 0.995 +=> Total step dy = 0.05733 +=> Total step mw-dx = 0.10210 Bohr*sqrt(amu) + +Step 15 : Displace = 1.771e-02/1.893e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.314e-02/6.847e-02 (rms/max) E (change) = -92.2974784750 (-5.127e-03) Quality = 0.996 +=> Total step dy = 0.05757 +=> Total step mw-dx = 0.10213 Bohr*sqrt(amu) + +Step 16 : Displace = 1.757e-02/1.915e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.246e-02/6.814e-02 (rms/max) E (change) = -92.3025296194 (-5.051e-03) Quality = 0.997 +=> Total step dy = 0.05781 +=> Total step mw-dx = 0.10215 Bohr*sqrt(amu) + +Step 17 : Displace = 1.743e-02/1.937e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.139e-02/6.725e-02 (rms/max) E (change) = -92.3074648731 (-4.935e-03) Quality = 0.997 +=> Total step dy = 0.05805 +=> Total step mw-dx = 0.10217 Bohr*sqrt(amu) + +Step 18 : Displace = 1.729e-02/1.959e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.997e-02/6.586e-02 (rms/max) E (change) = -92.3122506554 (-4.786e-03) Quality = 0.998 +=> Total step dy = 0.05827 +=> Total step mw-dx = 0.10219 Bohr*sqrt(amu) + +Step 19 : Displace = 1.714e-02/1.980e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.826e-02/6.405e-02 (rms/max) E (change) = -92.3168590061 (-4.608e-03) Quality = 0.998 +=> Total step dy = 0.05849 +=> Total step mw-dx = 0.10221 Bohr*sqrt(amu) + +Step 20 : Displace = 1.700e-02/2.001e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.630e-02/6.185e-02 (rms/max) E (change) = -92.3212667783 (-4.408e-03) Quality = 0.998 +=> Total step dy = 0.05869 +=> Total step mw-dx = 0.10224 Bohr*sqrt(amu) + +Step 21 : Displace = 1.685e-02/2.022e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.411e-02/5.931e-02 (rms/max) E (change) = -92.3254548202 (-4.188e-03) Quality = 0.999 +=> Total step dy = 0.05889 +=> Total step mw-dx = 0.10226 Bohr*sqrt(amu) + +Step 22 : Displace = 1.670e-02/2.042e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.174e-02/5.647e-02 (rms/max) E (change) = -92.3294071909 (-3.952e-03) Quality = 0.999 +=> Total step dy = 0.05908 +=> Total step mw-dx = 0.10228 Bohr*sqrt(amu) + +Step 23 : Displace = 1.655e-02/2.062e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.919e-02/5.334e-02 (rms/max) E (change) = -92.3331104212 (-3.703e-03) Quality = 0.999 +=> Total step dy = 0.05926 +=> Total step mw-dx = 0.10230 Bohr*sqrt(amu) + +Step 24 : Displace = 1.641e-02/2.080e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.648e-02/4.994e-02 (rms/max) E (change) = -92.3365528091 (-3.442e-03) Quality = 0.999 +=> Total step dy = 0.05943 +=> Total step mw-dx = 0.10232 Bohr*sqrt(amu) + +Step 25 : Displace = 1.627e-02/2.098e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.361e-02/4.626e-02 (rms/max) E (change) = -92.3397237277 (-3.171e-03) Quality = 0.999 +=> Total step dy = 0.05958 +=> Total step mw-dx = 0.10234 Bohr*sqrt(amu) + +Step 26 : Displace = 1.614e-02/2.115e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.058e-02/4.231e-02 (rms/max) E (change) = -92.3426129260 (-2.889e-03) Quality = 0.999 +=> Total step dy = 0.05972 +=> Total step mw-dx = 0.10236 Bohr*sqrt(amu) + +Step 27 : Displace = 1.601e-02/2.131e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.739e-02/3.807e-02 (rms/max) E (change) = -92.3452098228 (-2.597e-03) Quality = 0.999 +=> Total step dy = 0.05985 +=> Total step mw-dx = 0.10237 Bohr*sqrt(amu) + +Step 28 : Displace = 1.589e-02/2.145e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.402e-02/3.353e-02 (rms/max) E (change) = -92.3475028447 (-2.293e-03) Quality = 0.998 +=> Total step dy = 0.05996 +=> Total step mw-dx = 0.10239 Bohr*sqrt(amu) + +Step 29 : Displace = 1.579e-02/2.158e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.045e-02/2.865e-02 (rms/max) E (change) = -92.3494789530 (-1.976e-03) Quality = 0.998 +=> Total step dy = 0.06006 +=> Total step mw-dx = 0.10241 Bohr*sqrt(amu) + +Step 30 : Displace = 1.570e-02/2.169e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.667e-02/2.343e-02 (rms/max) E (change) = -92.3511234295 (-1.644e-03) Quality = 0.997 +=> Total step dy = 0.06013 +=> Total step mw-dx = 0.10243 Bohr*sqrt(amu) + +Step 31 : Displace = 1.562e-02/2.178e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.268e-02/1.786e-02 (rms/max) E (change) = -92.3524204770 (-1.297e-03) Quality = 0.996 +=> Total step dy = 0.06019 +=> Total step mw-dx = 0.10245 Bohr*sqrt(amu) + +Step 32 : Displace = 1.556e-02/2.185e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 8.495e-03/1.199e-02 (rms/max) E (change) = -92.3533544429 (-9.340e-04) Quality = 0.994 +=> Total step dy = 0.06023 +=> Total step mw-dx = 0.10246 Bohr*sqrt(amu) + +Step 33 : Displace = 1.552e-02/2.189e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.160e-03/5.875e-03 (rms/max) E (change) = -92.3539118193 (-5.574e-04) Quality = 0.992 +=> Total step dy = 0.06023 +=> Total step mw-dx = 0.10245 Bohr*sqrt(amu) + +Step 34 : Displace = 1.460e-02/2.063e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.415e-04/3.196e-04 (rms/max) E (change) = -92.3540841162 (-1.723e-04) Quality = 0.987 +=> Total step dy = 0.00000 +=> Total step mw-dx = 0.00000 Bohr*sqrt(amu) + +Step 35 : Displace = 1.403e-07/1.792e-07 (rms/max) Trust = 5.000e-02 (=) Grad = 2.418e-04/3.201e-04 (rms/max) E (change) = -92.3540841161 (+1.000e-10) Quality = 0.914 + +IRC forward direction converged +IRC backward direction starts here + +Step 0 : Gradient = 5.374e-06/7.004e-06 (rms/max) Energy = -92.2460426787 + +First, following the imaginary mode vector +Initial step-size: 0.10250 + newCartesian Iter: 3 Cartesian coordinates obtained (rmsd = 3.078e-05 |dQ| = 2.186e-09) +=> Total step dy = 0.05512 +=> Total step mw-dx = 0.10223 Bohr*sqrt(amu) + +Step 1 : Displace = 1.866e-02/2.077e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.399e-03/6.094e-03 (rms/max) E (change) = -92.2463234620 (-2.808e-04) Quality = 0.992 +=> Total step dy = 0.05493 +=> Total step mw-dx = 0.10298 Bohr*sqrt(amu) + +Step 2 : Displace = 1.885e-02/2.143e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.033e-02/1.095e-02 (rms/max) E (change) = -92.2471480476 (-8.246e-04) Quality = 0.989 +=> Total step dy = 0.05727 +=> Total step mw-dx = 0.10323 Bohr*sqrt(amu) + +Step 3 : Displace = 1.877e-02/2.092e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.466e-02/1.512e-02 (rms/max) E (change) = -92.2484651870 (-1.317e-03) Quality = 0.990 +=> Total step dy = 0.05865 +=> Total step mw-dx = 0.10328 Bohr*sqrt(amu) + +Step 4 : Displace = 1.872e-02/2.073e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.840e-02/1.890e-02 (rms/max) E (change) = -92.2502113672 (-1.746e-03) Quality = 0.990 +=> Total step dy = 0.06070 +=> Total step mw-dx = 0.10332 Bohr*sqrt(amu) + +Step 5 : Displace = 1.867e-02/2.033e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.152e-02/2.214e-02 (rms/max) E (change) = -92.2523211591 (-2.110e-03) Quality = 0.991 +=> Total step dy = 0.06330 +=> Total step mw-dx = 0.10334 Bohr*sqrt(amu) + +Step 6 : Displace = 1.865e-02/1.977e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.410e-02/2.488e-02 (rms/max) E (change) = -92.2547338966 (-2.413e-03) Quality = 0.993 +=> Total step dy = 0.06628 +=> Total step mw-dx = 0.10335 Bohr*sqrt(amu) + +Step 7 : Displace = 1.868e-02/1.907e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.625e-02/2.719e-02 (rms/max) E (change) = -92.2574002956 (-2.666e-03) Quality = 0.995 +=> Total step dy = 0.06930 +=> Total step mw-dx = 0.10333 Bohr*sqrt(amu) + +Step 8 : Displace = 1.876e-02/1.972e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.812e-02/2.912e-02 (rms/max) E (change) = -92.2602852602 (-2.885e-03) Quality = 0.997 +=> Total step dy = 0.07191 +=> Total step mw-dx = 0.10330 Bohr*sqrt(amu) + +Step 9 : Displace = 1.889e-02/2.025e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.980e-02/3.071e-02 (rms/max) E (change) = -92.2633652284 (-3.080e-03) Quality = 0.998 +=> Total step dy = 0.07381 +=> Total step mw-dx = 0.10327 Bohr*sqrt(amu) + +Step 10 : Displace = 1.902e-02/2.058e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.135e-02/3.197e-02 (rms/max) E (change) = -92.2666220177 (-3.257e-03) Quality = 0.999 +=> Total step dy = 0.07493 +=> Total step mw-dx = 0.10323 Bohr*sqrt(amu) + +Step 11 : Displace = 1.911e-02/2.072e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.277e-02/3.385e-02 (rms/max) E (change) = -92.2700368540 (-3.415e-03) Quality = 0.998 +=> Total step dy = 0.07534 +=> Total step mw-dx = 0.10320 Bohr*sqrt(amu) + +Step 12 : Displace = 1.917e-02/2.069e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.400e-02/3.586e-02 (rms/max) E (change) = -92.2735869858 (-3.550e-03) Quality = 0.998 +=> Total step dy = 0.07519 +=> Total step mw-dx = 0.10318 Bohr*sqrt(amu) + +Step 13 : Displace = 1.919e-02/2.055e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.502e-02/3.783e-02 (rms/max) E (change) = -92.2772448185 (-3.658e-03) Quality = 0.997 +=> Total step dy = 0.07460 +=> Total step mw-dx = 0.10315 Bohr*sqrt(amu) + +Step 14 : Displace = 1.916e-02/2.031e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.579e-02/3.965e-02 (rms/max) E (change) = -92.2809785039 (-3.734e-03) Quality = 0.997 +=> Total step dy = 0.07366 +=> Total step mw-dx = 0.10313 Bohr*sqrt(amu) + +Step 15 : Displace = 1.910e-02/2.000e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.628e-02/4.124e-02 (rms/max) E (change) = -92.2847537590 (-3.775e-03) Quality = 0.996 +=> Total step dy = 0.07245 +=> Total step mw-dx = 0.10311 Bohr*sqrt(amu) + +Step 16 : Displace = 1.902e-02/1.987e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.648e-02/4.253e-02 (rms/max) E (change) = -92.2885356836 (-3.782e-03) Quality = 0.996 +=> Total step dy = 0.07101 +=> Total step mw-dx = 0.10309 Bohr*sqrt(amu) + +Step 17 : Displace = 1.891e-02/1.970e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.640e-02/4.346e-02 (rms/max) E (change) = -92.2922905555 (-3.755e-03) Quality = 0.996 +=> Total step dy = 0.07016 +=> Total step mw-dx = 0.10308 Bohr*sqrt(amu) + +Step 18 : Displace = 1.885e-02/1.968e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.615e-02/4.433e-02 (rms/max) E (change) = -92.2959861761 (-3.696e-03) Quality = 0.996 +=> Total step dy = 0.06912 +=> Total step mw-dx = 0.10303 Bohr*sqrt(amu) + +Step 19 : Displace = 1.877e-02/1.958e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.576e-02/4.513e-02 (rms/max) E (change) = -92.2995907689 (-3.605e-03) Quality = 0.996 +=> Total step dy = 0.06776 +=> Total step mw-dx = 0.10287 Bohr*sqrt(amu) + +Step 20 : Displace = 1.863e-02/1.937e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.528e-02/4.582e-02 (rms/max) E (change) = -92.3030743786 (-3.484e-03) Quality = 0.997 +=> Total step dy = 0.06600 +=> Total step mw-dx = 0.10252 Bohr*sqrt(amu) + +Step 21 : Displace = 1.844e-02/1.906e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.473e-02/4.631e-02 (rms/max) E (change) = -92.3064105760 (-3.336e-03) Quality = 0.998 +=> Total step dy = 0.06373 +=> Total step mw-dx = 0.10189 Bohr*sqrt(amu) + +Step 22 : Displace = 1.816e-02/1.860e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.412e-02/4.650e-02 (rms/max) E (change) = -92.3095791848 (-3.169e-03) Quality = 0.999 +=> Total step dy = 0.06094 +=> Total step mw-dx = 0.10100 Bohr*sqrt(amu) + +Step 23 : Displace = 1.780e-02/1.877e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.342e-02/4.628e-02 (rms/max) E (change) = -92.3125704497 (-2.991e-03) Quality = 1.002 +=> Total step dy = 0.05764 +=> Total step mw-dx = 0.10005 Bohr*sqrt(amu) + +Step 24 : Displace = 1.739e-02/1.898e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.254e-02/4.554e-02 (rms/max) E (change) = -92.3153884783 (-2.818e-03) Quality = 1.005 +=> Total step dy = 0.05398 +=> Total step mw-dx = 0.09937 Bohr*sqrt(amu) + +Step 25 : Displace = 1.700e-02/1.928e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.136e-02/4.413e-02 (rms/max) E (change) = -92.3180522652 (-2.664e-03) Quality = 1.009 +=> Total step dy = 0.05016 +=> Total step mw-dx = 0.09939 Bohr*sqrt(amu) + +Step 26 : Displace = 1.669e-02/1.974e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.975e-02/4.195e-02 (rms/max) E (change) = -92.3205883922 (-2.536e-03) Quality = 1.011 +=> Total step dy = 0.04665 +=> Total step mw-dx = 0.10026 Bohr*sqrt(amu) + +Step 27 : Displace = 1.653e-02/2.034e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.766e-02/3.900e-02 (rms/max) E (change) = -92.3230127602 (-2.424e-03) Quality = 1.010 +=> Total step dy = 0.04420 +=> Total step mw-dx = 0.10150 Bohr*sqrt(amu) + +Step 28 : Displace = 1.651e-02/2.088e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.530e-02/3.557e-02 (rms/max) E (change) = -92.3253135913 (-2.301e-03) Quality = 1.006 +=> Total step dy = 0.04317 +=> Total step mw-dx = 0.10239 Bohr*sqrt(amu) + +Step 29 : Displace = 1.656e-02/2.118e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.304e-02/3.222e-02 (rms/max) E (change) = -92.3274664466 (-2.153e-03) Quality = 1.002 +=> Total step dy = 0.04275 +=> Total step mw-dx = 0.10271 Bohr*sqrt(amu) + +Step 30 : Displace = 1.658e-02/2.129e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.105e-02/2.935e-02 (rms/max) E (change) = -92.3294579104 (-1.991e-03) Quality = 1.000 +=> Total step dy = 0.04216 +=> Total step mw-dx = 0.10275 Bohr*sqrt(amu) + +Step 31 : Displace = 1.655e-02/2.135e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.926e-02/2.690e-02 (rms/max) E (change) = -92.3312838103 (-1.826e-03) Quality = 0.999 +=> Total step dy = 0.04077 +=> Total step mw-dx = 0.10269 Bohr*sqrt(amu) + +Step 32 : Displace = 1.644e-02/2.143e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.755e-02/2.465e-02 (rms/max) E (change) = -92.3329404925 (-1.657e-03) Quality = 0.998 +=> Total step dy = 0.03910 +=> Total step mw-dx = 0.10252 Bohr*sqrt(amu) + +Step 33 : Displace = 1.631e-02/2.152e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.579e-02/2.226e-02 (rms/max) E (change) = -92.3344236234 (-1.483e-03) Quality = 0.998 +=> Total step dy = 0.03603 +=> Total step mw-dx = 0.10186 Bohr*sqrt(amu) + +Step 34 : Displace = 1.600e-02/2.156e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.422e-02/2.010e-02 (rms/max) E (change) = -92.3357241765 (-1.301e-03) Quality = 0.995 +=> Total step dy = 0.03593 +=> Total step mw-dx = 0.10202 Bohr*sqrt(amu) + +Step 35 : Displace = 1.597e-02/2.155e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.359e-02/1.913e-02 (rms/max) E (change) = -92.3368138971 (-1.090e-03) Quality = 0.942 +=> Total step dy = 0.02920 +=> Total step mw-dx = 0.09590 Bohr*sqrt(amu) + +Step 36 : Displace = 1.442e-02/2.021e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.518e-02/2.131e-02 (rms/max) E (change) = -92.3376394806 (-8.256e-04) Quality = 0.796 +=> Total step dy = 0.03775 +=> Total step mw-dx = 0.09386 Bohr*sqrt(amu) + +Step 37 : Displace = 1.522e-02/1.975e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.023e-02/1.337e-02 (rms/max) E (change) = -92.3383474784 (-7.080e-04) Quality = 0.880 +=> Total step dy = 0.02470 +=> Total step mw-dx = 0.08070 Bohr*sqrt(amu) + +Step 38 : Displace = 1.255e-02/1.748e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 6.378e-03/8.957e-03 (rms/max) E (change) = -92.3389060513 (-5.586e-04) Quality = 1.067 +=> Total step dy = 0.03199 +=> Total step mw-dx = 0.10263 Bohr*sqrt(amu) + +Step 39 : Displace = 1.588e-02/2.201e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.589e-03/6.086e-03 (rms/max) E (change) = -92.3393684952 (-4.624e-04) Quality = 0.959 +=> Total step dy = 0.02518 +=> Total step mw-dx = 0.08871 Bohr*sqrt(amu) + +Step 40 : Displace = 1.359e-02/1.918e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.795e-03/3.831e-03 (rms/max) E (change) = -92.3396177873 (-2.493e-04) Quality = 0.998 +=> Total step dy = 0.02762 +=> Total step mw-dx = 0.09529 Bohr*sqrt(amu) + +Step 41 : Displace = 1.461e-02/2.054e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.417e-03/1.842e-03 (rms/max) E (change) = -92.3397096972 (-9.191e-05) Quality = 0.933 +=> Total step dy = 0.00539 +=> Total step mw-dx = 0.01742 Bohr*sqrt(amu) + +Step 42 : Displace = 7.244e-04/7.743e-04 (rms/max) Trust = 5.000e-02 (=) Grad = 6.755e-04/9.513e-04 (rms/max) E (change) = -92.3397125401 (-2.843e-06) Quality = 0.961 +=> Total step dy = 0.00000 +=> Total step mw-dx = 0.00000 Bohr*sqrt(amu) + +Step 43 : Displace = 2.637e-07/3.685e-07 (rms/max) Trust = 5.000e-02 (=) Grad = 6.754e-04/9.512e-04 (rms/max) E (change) = -92.3397125403 (-2.000e-10) Quality = 1.227 +Hessian Eigenvalues: 2.43961e-01 3.37593e-01 1.67257e+00 +Converged! =D + + #==========================================================================# + #| If this code has benefited your research, please support us by citing: |# + #| |# + #| Wang, L.-P.; Song, C.C. (2016) "Geometry optimization made simple with |# + #| translation and rotation coordinates", J. Chem, Phys. 144, 214108. |# + #| http://dx.doi.org/10.1063/1.4952956 |# + #==========================================================================# + Time elapsed since start of run_optimizer: 23.576 seconds diff --git a/examples/1-simple-examples/hcn_hnc_irc/qchem/output.2024-11-13/hcn.tmp.tar.gz b/examples/1-simple-examples/hcn_hnc_irc/qchem/output.2024-11-13/hcn.tmp.tar.gz new file mode 100644 index 00000000..c6fd0b31 Binary files /dev/null and b/examples/1-simple-examples/hcn_hnc_irc/qchem/output.2024-11-13/hcn.tmp.tar.gz differ diff --git a/examples/1-simple-examples/hcn_hnc_irc/qchem/hcn_irc.vdata_first b/examples/1-simple-examples/hcn_hnc_irc/qchem/output.2024-11-13/hcn_irc.vdata_first similarity index 85% rename from examples/1-simple-examples/hcn_hnc_irc/qchem/hcn_irc.vdata_first rename to examples/1-simple-examples/hcn_hnc_irc/qchem/output.2024-11-13/hcn_irc.vdata_first index d9683786..4cda78fa 100644 --- a/examples/1-simple-examples/hcn_hnc_irc/qchem/hcn_irc.vdata_first +++ b/examples/1-simple-examples/hcn_hnc_irc/qchem/output.2024-11-13/hcn_irc.vdata_first @@ -33,7 +33,7 @@ # # == Summary of harmonic free energy analysis == # Note: Rotational symmetry is set to 1 regardless of true symmetry -# 1 Imaginary Frequencies (cm^-1): 1215.900i +# 1 Imaginary Frequencies (cm^-1): 1215.913i # Note: Free energy does not include contribution from imaginary mode(s) # # Free energy contributions calculated at @ 300.00 K: @@ -43,8 +43,8 @@ # TS (Trans + Rot + Vib = Tot): 10.7624 + 4.9154 + 0.0003 = 15.6782 kcal/mol # # Ground State Electronic Energy : E0 = -92.24604268 au ( -57885.2657 kcal/mol) -# Free Energy Correction (Harmonic) : ZPVE + [H-TS]_T,R,V = -0.01075346 au ( -6.7479 kcal/mol) -# Gibbs Free Energy (Harmonic) : E0 + ZPVE + [H-TS]_T,R,V = -92.25679614 au ( -57892.0136 kcal/mol) +# Free Energy Correction (Harmonic) : ZPVE + [H-TS]_T,R,V = -0.01075345 au ( -6.7479 kcal/mol) +# Gibbs Free Energy (Harmonic) : E0 + ZPVE + [H-TS]_T,R,V = -92.25679613 au ( -57892.0136 kcal/mol) # 3 @@ -53,17 +53,17 @@ Iteration 0 Energy -92.24604268 N -0.6393457902 0.4205365638 0.0052498438 H 0.7532976101 0.2173493463 -0.0090384631 --1215.900475 --0.043294 -0.081606 0.000849 - 0.075287 0.009576 -0.000867 --0.530321 0.839321 0.001929 +-1215.913129 +-0.043292 -0.081608 0.000849 + 0.075287 0.009578 -0.000867 +-0.530338 0.839311 0.001930 - 2126.644652 --0.335090 0.647234 0.000680 - 0.302441 -0.563887 -0.000708 --0.209940 0.123630 0.001725 + 2126.645766 +-0.335092 0.647229 0.000680 + 0.302442 -0.563886 -0.000708 +-0.209932 0.123671 0.001725 - 2451.882983 --0.057521 -0.023513 0.000737 --0.012771 -0.015896 0.000213 - 0.862859 0.501058 -0.011742 + 2451.888292 + 0.057521 0.023516 -0.000737 + 0.012770 0.015894 -0.000213 +-0.862850 -0.501073 0.011742 diff --git a/examples/1-simple-examples/hcn_hnc_irc/qchem/output.2024-11-13/hcn_irc.xyz b/examples/1-simple-examples/hcn_hnc_irc/qchem/output.2024-11-13/hcn_irc.xyz new file mode 100644 index 00000000..0a30fc1a --- /dev/null +++ b/examples/1-simple-examples/hcn_hnc_irc/qchem/output.2024-11-13/hcn_irc.xyz @@ -0,0 +1,395 @@ +3 +Iteration 35 Energy -92.35408412 +C 0.0301790901 -0.0047030836 -0.0001097958 +N -1.0885745107 0.1980013307 0.0111865032 +H 1.0634688771 -0.1919225009 -0.0105431525 +3 +Iteration 34 Energy -92.35408412 +C 0.0301790745 -0.0047030796 -0.0001097972 +N -1.0885746714 0.1980013592 0.0111865056 +H 1.0634690534 -0.1919225334 -0.0105431535 +3 +Iteration 33 Energy -92.35391182 +C 0.0265276089 -0.0250074435 0.0000236967 +N -1.0864481983 0.2076831749 0.0111186386 +H 1.0649940460 -0.1812999852 -0.0106087804 +3 +Iteration 32 Energy -92.35335444 +C 0.0226896281 -0.0465589456 0.0001649772 +N -1.0832955962 0.2177950897 0.0110375715 +H 1.0656794246 -0.1698603979 -0.0106689939 +3 +Iteration 31 Energy -92.35242048 +C 0.0189051259 -0.0680737675 0.0003055041 +N -1.0792536266 0.2277257016 0.0109476173 +H 1.0654219571 -0.1582761879 -0.0107195664 +3 +Iteration 30 Energy -92.35112343 +C 0.0151742406 -0.0895292276 0.0004451712 +N -1.0743412014 0.2374684286 0.0108490129 +H 1.0642404173 -0.1465634548 -0.0107606291 +3 +Iteration 29 Energy -92.34947895 +C 0.0114981479 -0.1109036098 0.0005838656 +N -1.0685751475 0.2470166362 0.0107419729 +H 1.0621504561 -0.1347372802 -0.0107922836 +3 +Iteration 28 Energy -92.34750284 +C 0.0078747935 -0.1321765613 0.0007215160 +N -1.0619759253 0.2563649665 0.0106267456 +H 1.0591745883 -0.1228126590 -0.0108147067 +3 +Iteration 27 Energy -92.34520982 +C 0.0043011900 -0.1533289346 0.0008580669 +N -1.0545659623 0.2655088295 0.0105035974 +H 1.0553382288 -0.1108041487 -0.0108281094 +3 +Iteration 26 Energy -92.34261293 +C 0.0007732085 -0.1743441372 0.0009934868 +N -1.0463698610 0.2744450721 0.0103728119 +H 1.0506701090 -0.0987251887 -0.0108327438 +3 +Iteration 25 Energy -92.33972373 +C -0.0027135482 -0.1952071975 0.0011277549 +N -1.0374135525 0.2831713531 0.0102346831 +H 1.0452005573 -0.0865884094 -0.0108288831 +3 +Iteration 24 Energy -92.33655281 +C -0.0061638602 -0.2159050170 0.0012608630 +N -1.0277238660 0.2916861836 0.0100895114 +H 1.0389611827 -0.0744054205 -0.0108168196 +3 +Iteration 23 Energy -92.33311042 +C -0.0095828877 -0.2364262306 0.0013928152 +N -1.0173279057 0.2999887380 0.0099375969 +H 1.0319842498 -0.0621867612 -0.0107968572 +3 +Iteration 22 Energy -92.32940719 +C -0.0129766234 -0.2567610222 0.0015236318 +N -1.0062526825 0.3080786463 0.0097792365 +H 1.0243027624 -0.0499418778 -0.0107693134 +3 +Iteration 21 Energy -92.32545482 +C -0.0163521326 -0.2769008626 0.0016533506 +N -0.9945245842 0.3159557077 0.0096147196 +H 1.0159501733 -0.0376790989 -0.0107345154 +3 +Iteration 20 Energy -92.32126678 +C -0.0197181004 -0.2968382609 0.0017820322 +N -0.9821690951 0.3236195975 0.0094443264 +H 1.0069606521 -0.0254055904 -0.0106928037 +3 +Iteration 19 Energy -92.31685901 +C -0.0230848887 -0.3165664292 0.0019097585 +N -0.9692102653 0.3310695084 0.0092683234 +H 0.9973686105 -0.0131273330 -0.0106445270 +3 +Iteration 18 Energy -92.31225066 +C -0.0264650407 -0.3360790466 0.0020366374 +N -0.9556706043 0.3383038377 0.0090869642 +H 0.9872091015 -0.0008490450 -0.0105900468 +3 +Iteration 17 Energy -92.30746487 +C -0.0298726783 -0.3553698246 0.0021627945 +N -0.9415704194 0.3453198200 0.0089004835 +H 0.9765165541 0.0114257508 -0.0105297231 +3 +Iteration 16 Energy -92.30252962 +C -0.0333243751 -0.3744324711 0.0022883819 +N -0.9269283082 0.3521133209 0.0087091037 +H 0.9653261398 0.0236948964 -0.0104639306 +3 +Iteration 15 Energy -92.29747848 +C -0.0368366019 -0.3932598509 0.0024135467 +N -0.9117596970 0.3586785149 0.0085130202 +H 0.9536697553 0.0359570822 -0.0103930120 +3 +Iteration 14 Energy -92.29235138 +C -0.0404302023 -0.4118451415 0.0025384855 +N -0.8960799758 0.3650079813 0.0083124355 +H 0.9415836346 0.0482129064 -0.0103173660 +3 +Iteration 13 Energy -92.28719517 +C -0.0441176427 -0.4301783165 0.0026632882 +N -0.8798977106 0.3710925499 0.0081074855 +H 0.9290888098 0.0604615128 -0.0102372187 +3 +Iteration 12 Energy -92.28206382 +C -0.0479261926 -0.4482527394 0.0027882224 +N -0.8632282045 0.3769213428 0.0078983876 +H 0.9162278537 0.0727071428 -0.0101530551 +3 +Iteration 11 Energy -92.27701826 +C -0.0518725687 -0.4660579655 0.0029134227 +N -0.8460800887 0.3824820372 0.0076852930 +H 0.9030261140 0.0849516745 -0.0100651609 +3 +Iteration 10 Energy -92.27212557 +C -0.0559766058 -0.4835841141 0.0030390605 +N -0.8284637711 0.3877609827 0.0074683784 +H 0.8895138333 0.0971988777 -0.0099738840 +3 +Iteration 9 Energy -92.26745745 +C -0.0602586172 -0.5008212972 0.0031653122 +N -0.8103905485 0.3927433581 0.0072478356 +H 0.8757226222 0.1094536854 -0.0098795929 +3 +Iteration 8 Energy -92.26308809 +C -0.0647420635 -0.5177609363 0.0032923948 +N -0.7918747185 0.3974131807 0.0070238946 +H 0.8616902385 0.1217235018 -0.0097827344 +3 +Iteration 7 Energy -92.25909119 +C -0.0694456561 -0.5343931465 0.0034204672 +N -0.7729290488 0.4017538327 0.0067967714 +H 0.8474481615 0.1340150600 -0.0096836837 +3 +Iteration 6 Energy -92.25553697 +C -0.0744202537 -0.5507212674 0.0035501009 +N -0.7535882686 0.4057451900 0.0065669386 +H 0.8330819788 0.1463518235 -0.0095834846 +3 +Iteration 5 Energy -92.25248767 +C -0.0795985224 -0.5666986629 0.0036803448 +N -0.7338172815 0.4093759806 0.0063340643 +H 0.8184892603 0.1586984286 -0.0094808542 +3 +Iteration 4 Energy -92.24999580 +C -0.0854321126 -0.5825104253 0.0038169895 +N -0.7138960867 0.4125802205 0.0061015138 +H 0.8044016558 0.1713059510 -0.0093849484 +3 +Iteration 3 Energy -92.24809654 +C -0.0904502569 -0.5974526465 0.0039407122 +N -0.6929757260 0.4155208748 0.0058592549 +H 0.7884994394 0.1833075179 -0.0092664122 +3 +Iteration 2 Energy -92.24681897 +C -0.0992410203 -0.6135686968 0.0041110878 +N -0.6741178430 0.4174925618 0.0056440091 +H 0.7784323197 0.1974518812 -0.0092215420 +3 +Iteration 1 Energy -92.24617540 +C -0.1012347799 -0.6247080814 0.0041842213 +N -0.6526923314 0.4198642270 0.0053988500 +H 0.7590005679 0.2062196006 -0.0090495164 +3 +Iteration 0 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Energy -92.25473390 +C -0.1669065199 -0.7200381654 0.0053415014 +N -0.5156871517 0.4172677054 0.0039130421 +H 0.6876671281 0.3041462063 -0.0087209886 +3 +Iteration 7 Energy -92.25740030 +C -0.1801774713 -0.7336963115 0.0055495280 +N -0.4969149483 0.4139036495 0.0037233234 +H 0.6821658761 0.3211684082 -0.0087392965 +3 +Iteration 8 Energy -92.26028526 +C -0.1944902668 -0.7472596400 0.0057685073 +N -0.4790903232 0.4096125474 0.0035482363 +H 0.6786540466 0.3390228388 -0.0087831887 +3 +Iteration 9 Energy -92.26336523 +C -0.2096753183 -0.7606525101 0.0059962367 +N -0.4621955836 0.4044310347 0.0033874185 +H 0.6769443583 0.3575972216 -0.0088501003 +3 +Iteration 10 Energy -92.26662202 +C -0.2255185409 -0.7737843624 0.0062299585 +N -0.4460966565 0.3984328243 0.0032390645 +H 0.6766886538 0.3767272844 -0.0089354681 +3 +Iteration 11 Energy -92.27003685 +C -0.2418161796 -0.7865696651 0.0064670509 +N -0.4306035727 0.3917020305 0.0031007100 +H 0.6774932089 0.3962433808 -0.0090342061 +3 +Iteration 12 Energy -92.27358699 +C -0.2584034066 -0.7989371820 0.0067053838 +N -0.4155296031 0.3843135805 0.0029699683 +H 0.6790064662 0.4159993477 -0.0091417972 +3 +Iteration 13 Energy -92.27724482 +C -0.2751553673 -0.8108296276 0.0069433282 +N -0.4007185992 0.3763275543 0.0028448553 +H 0.6809474230 0.4358778195 -0.0092546286 +3 +Iteration 14 Energy -92.28097850 +C -0.2919786977 -0.8222004953 0.0071796490 +N -0.3860535295 0.3677899548 0.0027238798 +H 0.6831056838 0.4557862867 -0.0093699739 +3 +Iteration 15 Energy -92.28475376 +C -0.3088019397 -0.8330116382 0.0074133893 +N -0.3714489819 0.3587367501 0.0026059421 +H 0.6853243781 0.4756506343 -0.0094857765 +3 +Iteration 16 Energy -92.28853568 +C -0.3255681859 -0.8432312474 0.0076437804 +N -0.3568445586 0.3491973884 0.0024902462 +H 0.6874862009 0.4954096051 -0.0096004717 +3 +Iteration 17 Energy -92.29229056 +C -0.3422291521 -0.8528318452 0.0078701677 +N -0.3421960114 0.3391984234 0.0023761862 +H 0.6894986200 0.5150091681 -0.0097127990 +3 +Iteration 18 Energy -92.29598618 +C -0.3588457894 -0.8619174228 0.0080936969 +N -0.3276913302 0.3287185280 0.0022659153 +H 0.6916105761 0.5345746410 -0.0098260574 +3 +Iteration 19 Energy -92.29959077 +C -0.3753684200 -0.8704991848 0.0083138765 +N -0.3132733715 0.3178305705 0.0021584732 +H 0.6937152479 0.5540443604 -0.0099387948 +3 +Iteration 20 Energy -92.30307438 +C -0.3917317742 -0.8785779675 0.0085299968 +N -0.2988647029 0.3066316604 0.0020525656 +H 0.6956699337 0.5733220533 -0.0100490075 +3 +Iteration 21 Energy -92.30641058 +C -0.4078609095 -0.8860964732 0.0087409744 +N -0.2844316425 0.2951685492 0.0019476090 +H 0.6973660085 0.5923036701 -0.0101550285 +3 +Iteration 22 Energy -92.30957918 +C -0.4236623561 -0.8929939894 0.0089455078 +N -0.2699245499 0.2835221750 0.0018426877 +H 0.6986603625 0.6108475605 -0.0102546406 +3 +Iteration 23 Energy -92.31257045 +C -0.4390419703 -0.8991808783 0.0091421545 +N -0.2553040246 0.2717456269 0.0017371262 +H 0.6994194514 0.6288109976 -0.0103457258 +3 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-0.0106788054 +3 +Iteration 36 Energy -92.33763948 +C -0.6021840857 -0.9130846767 0.0109897417 +N -0.0417467404 0.1091485559 0.0001518141 +H 0.6490042826 0.8053118670 -0.0106080009 +3 +Iteration 37 Energy -92.33834748 +C -0.6122737579 -0.9115820835 0.0110931196 +N -0.0295155186 0.0936436298 0.0000895558 +H 0.6468627330 0.8193142000 -0.0106491205 +3 +Iteration 38 Energy -92.33890605 +C -0.6177185847 -0.9056768315 0.0111254287 +N -0.0143166512 0.0850164005 -0.0000368423 +H 0.6371086924 0.8220361772 -0.0105550315 +3 +Iteration 39 Energy -92.33936850 +C -0.6279355363 -0.9025354204 0.0112226453 +N 0.0031259082 0.0715871341 -0.0001656382 +H 0.6298830847 0.8323240325 -0.0105234522 +3 +Iteration 40 Energy -92.33961779 +C -0.6346677285 -0.8968245928 0.0112699242 +N 0.0186938337 0.0603771052 -0.0002841678 +H 0.6210473513 0.8378232338 -0.0104522015 +3 +Iteration 41 Energy -92.33970970 +C -0.6433680001 -0.8927720484 0.0113463611 +N 0.0353782587 0.0483950285 -0.0004113452 +H 0.6130631979 0.8457527660 -0.0104014610 +3 +Iteration 42 Energy -92.33971254 +C -0.6433260280 -0.8921075970 0.0113428400 +N 0.0360251279 0.0479694801 -0.0004164557 +H 0.6123743567 0.8455138631 -0.0103928294 +3 +Iteration 43 Energy -92.33971254 +C -0.6433258958 -0.8921076485 0.0113429378 +N 0.0360248989 0.0479696740 -0.0004166697 +H 0.6123744534 0.8455137207 -0.0103927132 diff --git a/examples/1-simple-examples/hcn_hnc_irc/terachem/hcn_irc.xyz b/examples/1-simple-examples/hcn_hnc_irc/terachem/hcn_irc.xyz deleted file mode 100644 index ed199377..00000000 --- a/examples/1-simple-examples/hcn_hnc_irc/terachem/hcn_irc.xyz +++ /dev/null @@ -1,400 +0,0 @@ -3 -Iteration 36 Energy -92.35408360 -C 0.0304576867 -0.0047968270 -0.0001124110 -N -1.0881165049 0.1995730845 0.0111742533 -H 1.0627322747 -0.1934005113 -0.0105282874 -3 -Iteration 35 Energy -92.35408360 -C 0.0304576098 -0.0047972468 -0.0001124082 -N -1.0881164674 0.1995732859 0.0111742519 -H 1.0627323141 -0.1934002929 -0.0105282888 -3 -Iteration 34 Energy -92.35407150 -C 0.0303430166 -0.0089742530 -0.0000919052 -N -1.0872212657 0.2014227074 0.0111559421 -H 1.0619517056 -0.1910727083 -0.0105304820 -3 -Iteration 33 Energy -92.35383834 -C 0.0249883487 -0.0286491712 0.0000573076 -N -1.0863276803 0.2111576972 0.0111013083 -H 1.0664127882 -0.1811327799 -0.0106250610 -3 -Iteration 32 Energy -92.35324667 -C 0.0233249030 -0.0494024379 0.0001711368 -N -1.0812661182 0.2203934916 0.0110034097 -H 1.0630146716 -0.1696153075 -0.0106409917 -3 -Iteration 31 Energy -92.35231366 -C 0.0197896748 -0.0699553227 0.0003045053 -N -1.0772150443 0.2298207591 0.0109156757 -H 1.0624988260 -0.1584896902 -0.0106866261 -3 -Iteration 30 Energy -92.35102672 -C 0.0162124977 -0.0907735342 0.0004395552 -N -1.0723304182 0.2392278153 0.0108189221 -H 1.0611913770 -0.1470785349 -0.0107249225 -3 -Iteration 29 Energy -92.34939637 -C 0.0126372163 -0.1116966067 0.0005750677 -N -1.0666121652 0.2485352583 0.0107135143 -H 1.0590484054 -0.1354629054 -0.0107550270 -3 -Iteration 28 Energy -92.34743582 -C 0.0090833541 -0.1326357908 0.0007104202 -N -1.0600731206 0.2577021307 0.0105997812 -H 1.0560632229 -0.1236905937 -0.0107766465 -3 -Iteration 27 Energy -92.34515829 -C 0.0055593818 -0.1535348641 0.0008452611 -N -1.0527312701 0.2667046039 0.0104780293 -H 1.0522453448 -0.1117939937 -0.0107897354 -3 -Iteration 26 Energy -92.34257605 -C 0.0020683072 -0.1743547625 0.0009793774 -N -1.0446087106 0.2755279880 0.0103485678 -H 1.0476138599 -0.0997974793 -0.0107943903 -3 -Iteration 25 Energy -92.33970021 -C -0.0013897739 -0.1950664482 0.0011126344 -N -1.0357298006 0.2841627948 0.0102117068 -H 1.0421930310 -0.0877206004 -0.0107907863 -3 -Iteration 24 Energy -92.33654108 -C -0.0048165719 -0.2156473517 0.0012449467 -N -1.0261201567 0.2926027621 0.0100677551 -H 1.0360101851 -0.0755796642 -0.0107791469 -3 -Iteration 23 Energy -92.33310880 -C -0.0082152709 -0.2360793838 0.0013762656 -N -1.0158059119 0.3008436982 0.0099170179 -H 1.0290946393 -0.0633885683 -0.0107597286 -3 -Iteration 22 Energy -92.32941391 -C -0.0115906052 -0.2563476973 0.0015065746 -N -1.0048131259 0.3088827004 0.0097597933 -H 1.0214771875 -0.0511592568 -0.0107328131 -3 -Iteration 21 Energy -92.32546810 -C -0.0149491205 -0.2764398352 0.0016358879 -N -0.9931672968 0.3167175491 0.0095963704 -H 1.0131898738 -0.0389019676 -0.0106987033 -3 -Iteration 20 Energy -92.32128488 -C -0.0182994668 -0.2963450871 0.0017642505 -N -0.9808929405 0.3243461897 0.0094270266 -H 1.0042658639 -0.0266253564 -0.0106577222 -3 -Iteration 19 Energy -92.31688023 -C -0.0216526200 -0.3160539715 0.0018917388 -N -0.9680132326 0.3317662680 0.0092520261 -H 0.9947393092 -0.0143365503 -0.0106102100 -3 -Iteration 18 Energy -92.31227343 -C -0.0250218925 -0.3355577935 0.0020184583 -N -0.9545496933 0.3389747181 0.0090716183 -H 0.9846450423 -0.0020411784 -0.0105565217 -3 -Iteration 17 Energy -92.30748775 -C -0.0284228778 -0.3548482610 0.0021445412 -N -0.9405219691 0.3459673980 0.0088860371 -H 0.9740183034 0.0102566091 -0.0104970235 -3 -Iteration 16 Energy -92.30255133 -C -0.0318730448 -0.3739171491 0.0022701407 -N -0.9259476975 0.3527388235 0.0086955007 -H 0.9628941987 0.0225540718 -0.0104320864 -3 -Iteration 15 Energy -92.29749798 -C -0.0353912645 -0.3927560216 0.0023954240 -N -0.9108425147 0.3592819889 0.0085002121 -H 0.9513072357 0.0348497789 -0.0103620812 -3 -Iteration 14 Energy -92.29236788 -C -0.0389972805 -0.4113560325 0.0025205663 -N -0.8952202397 0.3655882998 0.0083003621 -H 0.9392909767 0.0471434789 -0.0102873735 -3 -Iteration 13 Energy -92.28720816 -C -0.0427112616 -0.4297078351 0.0026457450 -N -0.8790932535 0.3716476069 0.0080961329 -H 0.9268779716 0.0594359744 -0.0102083230 -3 -Iteration 12 Energy -92.28207312 -C -0.0465535537 -0.4478016269 0.0027711374 -N -0.8624730743 0.3774483199 0.0078877037 -H 0.9141000845 0.0717290532 -0.0101252862 -3 -Iteration 11 Energy -92.27702397 -C -0.0505446970 -0.4656273402 0.0028969215 -N -0.8453710880 0.3829775626 0.0076752584 -H 0.9009892415 0.0840255238 -0.0100386250 -3 -Iteration 10 Energy -92.27212807 -C -0.0547057627 -0.4831749421 0.0030232816 -N -0.8277993404 0.3882212891 0.0074589933 -H 0.8875785595 0.0963293992 -0.0099487201 -3 -Iteration 9 Energy -92.26745741 -C -0.0590587537 -0.5004349835 0.0031504146 -N -0.8097715502 0.3931645157 0.0072391276 -H 0.8739037604 0.1086462140 -0.0098559874 -3 -Iteration 8 Energy -92.26308637 -C -0.0636274775 -0.5173989783 0.0032785417 -N -0.7913037519 0.3977911820 0.0070159105 -H 0.8600046859 0.1209835424 -0.0097608974 -3 -Iteration 7 Energy -92.25908885 -C -0.0684382436 -0.5340600687 0.0034079189 -N -0.7724152324 0.4020841929 0.0067896317 -H 0.8459269325 0.1333516220 -0.0096639957 -3 -Iteration 6 Energy -92.25553481 -C -0.0735206688 -0.5504135968 0.0035388485 -N -0.7531292536 0.4060252435 0.0065606298 -H 0.8317233789 0.1457640995 -0.0095659234 -3 -Iteration 5 Energy -92.25248665 -C -0.0789079297 -0.5664575358 0.0036716838 -N -0.7334735467 0.4095946649 0.0063292987 -H 0.8174549329 0.1582386172 -0.0094674276 -3 -Iteration 4 Energy -92.24999559 -C -0.0846312647 -0.5821906994 0.0038067610 -N -0.7134779292 0.4127721504 0.0060960578 -H 0.8031826504 0.1707942952 -0.0093692639 -3 -Iteration 3 Energy -92.24809792 -C -0.0904460954 -0.5974949792 0.0039408618 -N -0.6930355579 0.4155816925 0.0058596287 -H 0.7885551098 0.1832890329 -0.0092669356 -3 -Iteration 2 Energy -92.24681877 -C -0.0988590907 -0.6134393205 0.0041063162 -N -0.6737868442 0.4175885406 0.0056399482 -H 0.7777193913 0.1972265261 -0.0092127095 -3 -Iteration 1 Energy -92.24617537 -C -0.1012345052 -0.6247055289 0.0041842065 -N -0.6526900031 0.4198624750 0.0053988326 -H 0.7589979647 0.2062188001 -0.0090494843 -3 -Iteration 0 Energy -92.24604268 -C -0.1088783634 -0.6365101639 0.0043221742 -N -0.6393457902 0.4205365638 0.0052498438 -H 0.7532976101 0.2173493463 -0.0090384631 -3 -Iteration 1 Energy -92.24632345 -C -0.1162949047 -0.6510178844 0.0044701143 -N -0.6186345523 0.4219475430 0.0050169208 -H 0.7400029135 0.2304460877 -0.0089534802 -3 -Iteration 2 Energy -92.24714691 -C -0.1243457999 -0.6645544221 0.0046205135 -N -0.5970872499 0.4222164584 0.0047801210 -H 0.7265065063 0.2437137099 -0.0088670796 -3 -Iteration 3 Energy -92.24845909 -C -0.1331071566 -0.6784700939 0.0047804269 -N -0.5759831883 0.4223011792 0.0045490158 -H 0.7141638013 0.2575446609 -0.0087958878 -3 -Iteration 4 Energy -92.25019391 -C -0.1426750995 -0.6921240866 0.0049479521 -N -0.5550116772 0.4216454467 0.0043227721 -H 0.7027602333 0.2718543861 -0.0087371693 -3 -Iteration 5 Energy -92.25228274 -C -0.1531787151 -0.7056502641 0.0051251173 -N -0.5344253757 0.4202322700 0.0041042304 -H 0.6926775473 0.2867937403 -0.0086957928 -3 -Iteration 6 Energy -92.25466153 -C -0.1647191899 -0.7190919311 0.0053132282 -N -0.5144372028 0.4179870617 0.0038960621 -H 0.6842298492 0.3024806157 -0.0086757353 -3 -Iteration 7 Energy -92.25727936 -C -0.1773557718 -0.7324685897 0.0055130224 -N -0.4952671883 0.4148403156 0.0037009929 -H 0.6776964166 0.3190040203 -0.0086804604 -3 -Iteration 8 Energy -92.26010346 -C -0.1910718609 -0.7457677484 0.0057242609 -N -0.4770948939 0.4107507898 0.0035211760 -H 0.6732402113 0.3363927048 -0.0087118820 -3 -Iteration 9 Energy -92.26311673 -C -0.2057571027 -0.7589419775 0.0059455186 -N -0.4599933849 0.4057248201 0.0033573809 -H 0.6708239441 0.3545929036 -0.0087693446 -3 -Iteration 10 Energy -92.26630861 -C -0.2212243167 -0.7719178578 0.0061744109 -N -0.4438880632 0.3998200261 0.0032085266 -H 0.6701858364 0.3734735779 -0.0088493826 -3 -Iteration 11 Energy -92.26966557 -C -0.2372568045 -0.7846122921 0.0064081859 -N -0.4285813896 0.3931276238 0.0030720330 -H 0.6709116506 0.3928604145 -0.0089466640 -3 -Iteration 12 Energy -92.27316671 -C -0.2536560684 -0.7969464093 0.0066443100 -N -0.4138285850 0.3857447654 0.0029447765 -H 0.6725581099 0.4125773901 -0.0090555317 -3 -Iteration 13 Energy -92.27678424 -C -0.2702657862 -0.8088525349 0.0068807624 -N -0.3994083433 0.3777542742 0.0028239561 -H 0.6747475860 0.4324740069 -0.0091711636 -3 -Iteration 14 Energy -92.28048563 -C -0.2869720135 -0.8202753389 0.0071160424 -N -0.3851541746 0.3692183357 0.0027074649 -H 0.6771996446 0.4524327494 -0.0092899524 -3 -Iteration 15 Energy -92.28423588 -C -0.3036926863 -0.8311703851 0.0073490481 -N -0.3709534080 0.3601816681 0.0025938652 -H 0.6797195509 0.4723644631 -0.0094093584 -3 -Iteration 16 Energy -92.28799945 -C -0.3203664913 -0.8415015635 0.0075789427 -N -0.3567334616 0.3506771623 0.0024822120 -H 0.6821734094 0.4922001474 -0.0095275998 -3 -Iteration 17 Energy -92.29174203 -C -0.3369448238 -0.8512395305 0.0078050598 -N -0.3424481645 0.3407314130 0.0023718778 -H 0.6844664448 0.5118838637 -0.0096433827 -3 -Iteration 18 Energy -92.29543197 -C -0.3533868633 -0.8603605355 0.0080268435 -N -0.3280675694 0.3303685463 0.0022624242 -H 0.6865278891 0.5313677354 -0.0097557127 -3 -Iteration 19 Energy -92.29904137 -C -0.3696568912 -0.8688458858 0.0082438172 -N -0.3135712404 0.3196127856 0.0021535160 -H 0.6883015881 0.5506088464 -0.0098637783 -3 -Iteration 20 Energy -92.30254679 -C -0.3857230360 -0.8766817604 0.0084555689 -N -0.2989440324 0.3084899824 0.0020448686 -H 0.6897405249 0.5695675242 -0.0099668825 -3 -Iteration 21 Energy -92.30592944 -C -0.4015568746 -0.8838591516 0.0086617462 -N -0.2841735782 0.2970283056 0.0019362169 -H 0.6908039094 0.5882065921 -0.0100644082 -3 -Iteration 22 Energy -92.30917507 -C -0.4171334674 -0.8903737208 0.0088620565 -N -0.2692489261 0.2852582302 0.0018273008 -H 0.6914558500 0.6064912368 -0.0101558024 -3 -Iteration 23 Energy -92.31227347 -C -0.4324315009 -0.8962254010 0.0090562666 -N -0.2541599488 0.2732119722 0.0017178610 -H 0.6916649062 0.6243891749 -0.0102405727 -3 -Iteration 24 Energy -92.31521786 -C -0.4474332898 -0.9014176409 0.0092441989 -N -0.2388972211 0.2609225598 0.0016076424 -H 0.6914039674 0.6418708273 -0.0103182864 -3 -Iteration 25 Energy -92.31800417 -C -0.4621245010 -0.9059563070 0.0094257239 -N -0.2234521539 0.2484227553 0.0014964000 -H 0.6906501113 0.6589092979 -0.0103885690 -3 -Iteration 26 Energy -92.32063024 -C -0.4764935792 -0.9098483567 0.0096007471 -N -0.2078172479 0.2357440238 0.0013839069 -H 0.6893842835 0.6754800791 -0.0104510991 -3 -Iteration 27 Energy -92.32309521 -C -0.4905309473 -0.9131004729 0.0097691949 -N -0.1919863675 0.2229157113 0.0012699607 -H 0.6875907713 0.6915605078 -0.0105056007 -3 -Iteration 28 Energy -92.32539883 -C -0.5042281218 -0.9157178697 0.0099309984 -N -0.1759550044 0.2099645171 0.0011543891 -H 0.6852565827 0.7071290988 -0.0105518325 -3 -Iteration 29 Energy -92.32754094 -C -0.5175768759 -0.9177034245 0.0100860809 -N -0.1597205022 0.1969142878 0.0010370531 -H 0.6823708347 0.7221648829 -0.0105895791 -3 -Iteration 30 Energy -92.32952105 -C -0.5305685558 -0.9190572259 0.0102343483 -N -0.1432822588 0.1837861039 0.0009178490 -H 0.6789242712 0.7366468682 -0.0106186424 -3 -Iteration 31 Energy -92.33133792 -C -0.5431935880 -0.9197765319 0.0103756833 -N -0.1266419303 0.1705986046 0.0007967091 -H 0.6749089748 0.7505536735 -0.0106388375 -3 -Iteration 32 Energy -92.33298937 -C -0.5554411498 -0.9198560772 0.0105099432 -N -0.1098036885 0.1573685086 0.0006736018 -H 0.6703182948 0.7638633149 -0.0106499902 -3 -Iteration 33 Energy -92.33447211 -C -0.5672989162 -0.9192886564 0.0106369602 -N -0.0927746510 0.1441113351 0.0005485335 -H 0.6651470237 0.7765530676 -0.0106519389 -3 -Iteration 34 Energy -92.33578169 -C -0.5787526840 -0.9180659151 0.0107565405 -N -0.0755657071 0.1308424735 0.0004215523 -H 0.6593918477 0.7885991878 -0.0106445379 -3 -Iteration 35 Energy -92.33691268 -C -0.5897855181 -0.9161794389 0.0108684601 -N -0.0581933660 0.1175790244 0.0002927598 -H 0.6530523407 0.7999761607 -0.0106276650 -3 -Iteration 36 Energy -92.33785888 -C -0.6003755029 -0.9136224701 0.0109724483 -N -0.0406841736 0.1043437155 0.0001623416 -H 0.6461331330 0.8106545007 -0.0106012350 -3 -Iteration 37 Energy -92.33861383 -C -0.6104896541 -0.9103936127 0.0110681381 -N -0.0230865513 0.0911745448 0.0000306518 -H 0.6386496619 0.8205948141 -0.0105652350 -3 -Iteration 38 Energy -92.33917148 -C -0.6200656353 -0.9065069063 0.0111549127 -N -0.0055058133 0.0781529859 -0.0001015337 -H 0.6306449052 0.8297296666 -0.0105198241 -3 -Iteration 39 Energy -92.33953218 -C -0.6284562268 -0.9011450002 0.0112219297 -N 0.0124679222 0.0659310444 -0.0002417006 -H 0.6210617611 0.8365897020 -0.0104466742 -3 -Iteration 40 Energy -92.33962662 -C -0.6374609535 -0.8975094740 0.0113036168 -N 0.0268062709 0.0508987759 -0.0003291729 -H 0.6157281391 0.8479864443 -0.0104408890 -3 -Iteration 41 Energy -92.33970703 -C -0.6398659664 -0.8937883474 0.0113127597 -N 0.0365730160 0.0490794514 -0.0004275608 -H 0.6083664069 0.8460846422 -0.0103516441 -3 -Iteration 42 Energy -92.33971310 -C -0.6400257611 -0.8940153669 0.0113155529 -N 0.0361270790 0.0484580017 -0.0004198217 -H 0.6089721386 0.8469331114 -0.0103621763 -3 -Iteration 43 Energy -92.33971310 -C -0.6400257651 -0.8940153638 0.0113155529 -N 0.0361270878 0.0484579951 -0.0004198217 -H 0.6089721337 0.8469331149 -0.0103621763 diff --git a/examples/1-simple-examples/hcn_hnc_irc/terachem/output.2024-11-13/hcn.log b/examples/1-simple-examples/hcn_hnc_irc/terachem/output.2024-11-13/hcn.log new file mode 100644 index 00000000..f78cfd5e --- /dev/null +++ b/examples/1-simple-examples/hcn_hnc_irc/terachem/output.2024-11-13/hcn.log @@ -0,0 +1,457 @@ +geometric-optimize called with the following command line: +/home/heepark/miniconda3/envs/geometric/bin/geometric-optimize hcn.terain --irc yes --trust 0.05 --engine tera --converge set GAU_LOOSE + + ())))))))))))))))/ + ())))))))))))))))))))))))), + *))))))))))))))))))))))))))))))))) + #, ()))))))))/ .)))))))))), + #%%%%, ()))))) .))))))))* + *%%%%%%, )) .. ,))))))). + *%%%%%%, ***************/. .))))))) + #%%/ (%%%%%%, /*********************. ))))))) + .%%%%%%# *%%%%%%, *******/, **********, .)))))) + .%%%%%%/ *%%%%%%, ** ******** .)))))) + ## .%%%%%%/ (%%%%%%, ,****** /))))) + %%%%%% .%%%%%%# *%%%%%%, ,/////. ****** )))))) + #% %% .%%%%%%/ *%%%%%%, ////////, *****/ ,))))) + #%% %%% %%%# .%%%%%%/ (%%%%%%, ///////. /***** ))))). + #%%%%. %%%%%# /%%%%%%* #%%%%%% /////) ****** ))))), + #%%%%##% %%%# .%%%%%%/ (%%%%%%, ///////. /***** ))))). + ## %%% .%%%%%%/ *%%%%%%, ////////. *****/ ,))))) + #%%%%# /%%%%%%/ (%%%%%% /)/)// ****** )))))) + ## .%%%%%%/ (%%%%%%, ******* )))))) + .%%%%%%/ *%%%%%%, **. /******* .)))))) + *%%%%%%/ (%%%%%% ********/*..,*/********* *)))))) + #%%/ (%%%%%%, *********************/ ))))))) + *%%%%%%, ,**************/ ,))))))/ + (%%%%%% () )))))))) + #%%%%, ()))))) ,)))))))), + #, ()))))))))) ,)))))))))). + ()))))))))))))))))))))))))))))))/ + ())))))))))))))))))))))))). + ())))))))))))))), + +-=#  geomeTRIC started. Version: 1.0.1+242.gb4edfb2.dirty  #=- +Current date and time: 2024-11-13 13:10:16 + #========================================================# +#|  Arguments passed to driver run_optimizer():  |# +#========================================================# +converge ['set', 'GAU_LOOSE'] +engine tera +input hcn.terain +irc True +trust 0.05 +---------------------------------------------------------- +Using convergence criteria set: convergence_set GAU_LOOSE + The IRC method requested. + Hessian will be computed on the first step. +TeraChem engine selected. Expecting TeraChem input for gradient calculation. +Bonds will be generated from interatomic distances less than 1.20 times sum of covalent radii +3 internal coordinates being used (instead of 9 Cartesians) +Internal coordinate system (atoms numbered from 1): +Distance 1-2 +Distance 1-3 +Angle 2-1-3 + : 2 + : 1 +> ===== Optimization Info: ==== +> Job type: Intrinsic Reaction Coordinate method +> Maximum number of optimization cycles: 300 +> Initial / maximum trust radius (Angstrom): 0.050 / 0.050 +> Convergence Criteria: +> Will converge when all 5 criteria are reached: +> |Delta-E| < 1.00e-06 +> RMS-Grad < 1.70e-03 +> Max-Grad < 2.50e-03 +> RMS-Disp < 6.70e-03 +> Max-Disp < 1.00e-02 +> === End Optimization Info === +Valid Hessian data not found, calculating from scratch. +Calculating Cartesian Hessian using finite difference on Cartesian gradients (18 grads total) +0 / 18 gradient calculations complete +10 / 18 gradient calculations complete +18 / 18 gradient calculations complete +>> Initial Cartesian Hessian Eigenvalues +Hessian Eigenvalues: -1.55490e-01 -4.05749e-04 -2.97793e-04 ... 3.96559e-04 3.48722e-01 2.21012e+00 + +== Summary of harmonic free energy analysis == +Note: Rotational symmetry is set to 1 regardless of true symmetry +1 Imaginary Frequencies (cm^-1): 1216.114i +Note: Free energy does not include contribution from imaginary mode(s) + +Free energy contributions calculated at @ 300.00 K: +Zero-point vibrational energy: 6.5456 kcal/mol +H (Trans + Rot + Vib = Tot): 1.4904 + 0.8942 + 0.0003 = 2.3849 kcal/mol +S (Trans + Rot + Vib = Tot): 35.8748 + 16.3847 + 0.0010 = 52.2605 cal/mol/K +TS (Trans + Rot + Vib = Tot): 10.7624 + 4.9154 + 0.0003 = 15.6782 kcal/mol + +Ground State Electronic Energy : E0 = -92.24604268 au ( -57885.2657 kcal/mol) +Free Energy Correction (Harmonic) : ZPVE + [H-TS]_T,R,V = -0.01075304 au ( -6.7476 kcal/mol) +Gibbs Free Energy (Harmonic) : E0 + ZPVE + [H-TS]_T,R,V = -92.25679572 au ( -57892.0134 kcal/mol) + +Vibrational analysis written to hcn_irc.vdata_first +Step 0 : Gradient = 5.318e-06/6.924e-06 (rms/max) Energy = -92.2460426788 + +First, following the imaginary mode vector +Initial step-size: 0.10250 + newCartesian Iter: 3 Cartesian coordinates obtained (rmsd = 6.713e-04 |dQ| = 7.346e-07) +=> Total step dy = 0.04678 +=> Total step mw-dx = 0.07409 Bohr*sqrt(amu) + +Step 1 : Displace = 1.333e-02/1.406e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.284e-03/5.061e-03 (rms/max) E (change) = -92.2461753867 (-1.327e-04) Quality = 0.977 +=> Total step dy = 0.04507 +=> Total step mw-dx = 0.09423 Bohr*sqrt(amu) + +Step 2 : Displace = 1.869e-02/2.156e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 9.819e-03/1.162e-02 (rms/max) E (change) = -92.2468189284 (-6.435e-04) Quality = 0.993 +=> Total step dy = 0.06018 +=> Total step mw-dx = 0.10126 Bohr*sqrt(amu) + +Step 3 : Displace = 1.824e-02/1.896e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.519e-02/1.613e-02 (rms/max) E (change) = -92.2480964476 (-1.278e-03) Quality = 0.978 +=> Total step dy = 0.05334 +=> Total step mw-dx = 0.10194 Bohr*sqrt(amu) + +Step 4 : Displace = 1.908e-02/2.113e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.132e-02/2.389e-02 (rms/max) E (change) = -92.2499957120 (-1.899e-03) Quality = 0.988 +=> Total step dy = 0.05537 +=> Total step mw-dx = 0.10187 Bohr*sqrt(amu) + +Step 5 : Displace = 1.870e-02/2.018e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.702e-02/3.063e-02 (rms/max) E (change) = -92.2524875937 (-2.492e-03) Quality = 0.992 +=> Total step dy = 0.05498 +=> Total step mw-dx = 0.10192 Bohr*sqrt(amu) + +Step 6 : Displace = 1.872e-02/2.010e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.244e-02/3.748e-02 (rms/max) E (change) = -92.2555369410 (-3.049e-03) Quality = 0.991 +=> Total step dy = 0.05530 +=> Total step mw-dx = 0.10193 Bohr*sqrt(amu) + +Step 7 : Displace = 1.862e-02/1.975e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.735e-02/4.386e-02 (rms/max) E (change) = -92.2590912266 (-3.554e-03) Quality = 0.992 +=> Total step dy = 0.05551 +=> Total step mw-dx = 0.10196 Bohr*sqrt(amu) + +Step 8 : Displace = 1.853e-02/1.944e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.168e-02/4.969e-02 (rms/max) E (change) = -92.2630882003 (-3.997e-03) Quality = 0.992 +=> Total step dy = 0.05577 +=> Total step mw-dx = 0.10197 Bohr*sqrt(amu) + +Step 9 : Displace = 1.843e-02/1.910e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.534e-02/5.483e-02 (rms/max) E (change) = -92.2674576526 (-4.369e-03) Quality = 0.992 +=> Total step dy = 0.05603 +=> Total step mw-dx = 0.10199 Bohr*sqrt(amu) + +Step 10 : Displace = 1.832e-02/1.875e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.830e-02/5.917e-02 (rms/max) E (change) = -92.2721258670 (-4.668e-03) Quality = 0.993 +=> Total step dy = 0.05630 +=> Total step mw-dx = 0.10202 Bohr*sqrt(amu) + +Step 11 : Displace = 1.821e-02/1.839e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.055e-02/6.267e-02 (rms/max) E (change) = -92.2770186619 (-4.893e-03) Quality = 0.993 +=> Total step dy = 0.05656 +=> Total step mw-dx = 0.10204 Bohr*sqrt(amu) + +Step 12 : Displace = 1.809e-02/1.824e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.211e-02/6.532e-02 (rms/max) E (change) = -92.2820643162 (-5.046e-03) Quality = 0.994 +=> Total step dy = 0.05682 +=> Total step mw-dx = 0.10206 Bohr*sqrt(amu) + +Step 13 : Displace = 1.797e-02/1.847e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.302e-02/6.713e-02 (rms/max) E (change) = -92.2871957644 (-5.131e-03) Quality = 0.995 +=> Total step dy = 0.05708 +=> Total step mw-dx = 0.10208 Bohr*sqrt(amu) + +Step 14 : Displace = 1.784e-02/1.870e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.335e-02/6.816e-02 (rms/max) E (change) = -92.2923520698 (-5.156e-03) Quality = 0.995 +=> Total step dy = 0.05733 +=> Total step mw-dx = 0.10211 Bohr*sqrt(amu) + +Step 15 : Displace = 1.771e-02/1.893e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.314e-02/6.847e-02 (rms/max) E (change) = -92.2974792461 (-5.127e-03) Quality = 0.996 +=> Total step dy = 0.05758 +=> Total step mw-dx = 0.10213 Bohr*sqrt(amu) + +Step 16 : Displace = 1.757e-02/1.915e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.246e-02/6.814e-02 (rms/max) E (change) = -92.3025304652 (-5.051e-03) Quality = 0.997 +=> Total step dy = 0.05782 +=> Total step mw-dx = 0.10215 Bohr*sqrt(amu) + +Step 17 : Displace = 1.743e-02/1.937e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.139e-02/6.725e-02 (rms/max) E (change) = -92.3074657840 (-4.935e-03) Quality = 0.997 +=> Total step dy = 0.05805 +=> Total step mw-dx = 0.10217 Bohr*sqrt(amu) + +Step 18 : Displace = 1.729e-02/1.959e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.997e-02/6.586e-02 (rms/max) E (change) = -92.3122516206 (-4.786e-03) Quality = 0.998 +=> Total step dy = 0.05827 +=> Total step mw-dx = 0.10220 Bohr*sqrt(amu) + +Step 19 : Displace = 1.715e-02/1.980e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.826e-02/6.405e-02 (rms/max) E (change) = -92.3168600130 (-4.608e-03) Quality = 0.998 +=> Total step dy = 0.05849 +=> Total step mw-dx = 0.10222 Bohr*sqrt(amu) + +Step 20 : Displace = 1.700e-02/2.001e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.630e-02/6.185e-02 (rms/max) E (change) = -92.3212678154 (-4.408e-03) Quality = 0.998 +=> Total step dy = 0.05869 +=> Total step mw-dx = 0.10224 Bohr*sqrt(amu) + +Step 21 : Displace = 1.685e-02/2.022e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.411e-02/5.931e-02 (rms/max) E (change) = -92.3254558756 (-4.188e-03) Quality = 0.999 +=> Total step dy = 0.05889 +=> Total step mw-dx = 0.10226 Bohr*sqrt(amu) + +Step 22 : Displace = 1.670e-02/2.042e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.174e-02/5.647e-02 (rms/max) E (change) = -92.3294082524 (-3.952e-03) Quality = 0.999 +=> Total step dy = 0.05908 +=> Total step mw-dx = 0.10228 Bohr*sqrt(amu) + +Step 23 : Displace = 1.655e-02/2.062e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.919e-02/5.334e-02 (rms/max) E (change) = -92.3331114769 (-3.703e-03) Quality = 0.999 +=> Total step dy = 0.05926 +=> Total step mw-dx = 0.10230 Bohr*sqrt(amu) + +Step 24 : Displace = 1.641e-02/2.080e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.647e-02/4.994e-02 (rms/max) E (change) = -92.3365538457 (-3.442e-03) Quality = 0.999 +=> Total step dy = 0.05943 +=> Total step mw-dx = 0.10232 Bohr*sqrt(amu) + +Step 25 : Displace = 1.627e-02/2.098e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.361e-02/4.626e-02 (rms/max) E (change) = -92.3397247316 (-3.171e-03) Quality = 0.999 +=> Total step dy = 0.05958 +=> Total step mw-dx = 0.10234 Bohr*sqrt(amu) + +Step 26 : Displace = 1.614e-02/2.115e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.058e-02/4.231e-02 (rms/max) E (change) = -92.3426138837 (-2.889e-03) Quality = 0.999 +=> Total step dy = 0.05972 +=> Total step mw-dx = 0.10236 Bohr*sqrt(amu) + +Step 27 : Displace = 1.601e-02/2.131e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.739e-02/3.807e-02 (rms/max) E (change) = -92.3452107214 (-2.597e-03) Quality = 0.999 +=> Total step dy = 0.05985 +=> Total step mw-dx = 0.10238 Bohr*sqrt(amu) + +Step 28 : Displace = 1.589e-02/2.145e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.402e-02/3.352e-02 (rms/max) E (change) = -92.3475036682 (-2.293e-03) Quality = 0.998 +=> Total step dy = 0.05996 +=> Total step mw-dx = 0.10240 Bohr*sqrt(amu) + +Step 29 : Displace = 1.579e-02/2.158e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.045e-02/2.865e-02 (rms/max) E (change) = -92.3494796845 (-1.976e-03) Quality = 0.998 +=> Total step dy = 0.06006 +=> Total step mw-dx = 0.10241 Bohr*sqrt(amu) + +Step 30 : Displace = 1.570e-02/2.169e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.667e-02/2.343e-02 (rms/max) E (change) = -92.3511240500 (-1.644e-03) Quality = 0.997 +=> Total step dy = 0.06013 +=> Total step mw-dx = 0.10243 Bohr*sqrt(amu) + +Step 31 : Displace = 1.562e-02/2.178e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.268e-02/1.786e-02 (rms/max) E (change) = -92.3524209668 (-1.297e-03) Quality = 0.996 +=> Total step dy = 0.06019 +=> Total step mw-dx = 0.10245 Bohr*sqrt(amu) + +Step 32 : Displace = 1.556e-02/2.185e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 8.493e-03/1.199e-02 (rms/max) E (change) = -92.3533547962 (-9.338e-04) Quality = 0.994 +=> Total step dy = 0.06023 +=> Total step mw-dx = 0.10246 Bohr*sqrt(amu) + +Step 33 : Displace = 1.552e-02/2.189e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 4.158e-03/5.872e-03 (rms/max) E (change) = -92.3539119992 (-5.572e-04) Quality = 0.992 +=> Total step dy = 0.06023 +=> Total step mw-dx = 0.10245 Bohr*sqrt(amu) + +Step 34 : Displace = 1.459e-02/2.062e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.411e-04/3.194e-04 (rms/max) E (change) = -92.3540841160 (-1.721e-04) Quality = 0.987 +=> Total step dy = 0.00000 +=> Total step mw-dx = 0.00000 Bohr*sqrt(amu) + +Step 35 : Displace = 8.011e-10/1.025e-09 (rms/max) Trust = 5.000e-02 (=) Grad = 2.411e-04/3.194e-04 (rms/max) E (change) = -92.3540841160 (+0.000e+00) Quality = -0.000 + +IRC forward direction converged +IRC backward direction starts here + +Step 0 : Gradient = 5.318e-06/6.924e-06 (rms/max) Energy = -92.2460426788 + +First, following the imaginary mode vector +Initial step-size: 0.10250 + newCartesian Iter: 3 Cartesian coordinates obtained (rmsd = 3.051e-05 |dQ| = 2.149e-09) +=> Total step dy = 0.05513 +=> Total step mw-dx = 0.10224 Bohr*sqrt(amu) + +Step 1 : Displace = 1.866e-02/2.076e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 5.400e-03/6.103e-03 (rms/max) E (change) = -92.2463234588 (-2.808e-04) Quality = 0.993 +=> Total step dy = 0.05492 +=> Total step mw-dx = 0.10298 Bohr*sqrt(amu) + +Step 2 : Displace = 1.886e-02/2.143e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.033e-02/1.095e-02 (rms/max) E (change) = -92.2471480306 (-8.246e-04) Quality = 0.989 +=> Total step dy = 0.05728 +=> Total step mw-dx = 0.10323 Bohr*sqrt(amu) + +Step 3 : Displace = 1.877e-02/2.092e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.466e-02/1.512e-02 (rms/max) E (change) = -92.2484651940 (-1.317e-03) Quality = 0.990 +=> Total step dy = 0.05865 +=> Total step mw-dx = 0.10328 Bohr*sqrt(amu) + +Step 4 : Displace = 1.872e-02/2.073e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.840e-02/1.890e-02 (rms/max) E (change) = -92.2502114122 (-1.746e-03) Quality = 0.990 +=> Total step dy = 0.06070 +=> Total step mw-dx = 0.10332 Bohr*sqrt(amu) + +Step 5 : Displace = 1.867e-02/2.033e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.152e-02/2.214e-02 (rms/max) E (change) = -92.2523212537 (-2.110e-03) Quality = 0.991 +=> Total step dy = 0.06330 +=> Total step mw-dx = 0.10334 Bohr*sqrt(amu) + +Step 6 : Displace = 1.865e-02/1.977e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.410e-02/2.488e-02 (rms/max) E (change) = -92.2547340490 (-2.413e-03) Quality = 0.993 +=> Total step dy = 0.06628 +=> Total step mw-dx = 0.10335 Bohr*sqrt(amu) + +Step 7 : Displace = 1.868e-02/1.907e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.625e-02/2.719e-02 (rms/max) E (change) = -92.2574005130 (-2.666e-03) Quality = 0.995 +=> Total step dy = 0.06930 +=> Total step mw-dx = 0.10333 Bohr*sqrt(amu) + +Step 8 : Displace = 1.876e-02/1.972e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.812e-02/2.912e-02 (rms/max) E (change) = -92.2602855491 (-2.885e-03) Quality = 0.997 +=> Total step dy = 0.07191 +=> Total step mw-dx = 0.10331 Bohr*sqrt(amu) + +Step 9 : Displace = 1.889e-02/2.025e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.980e-02/3.071e-02 (rms/max) E (change) = -92.2633655586 (-3.080e-03) Quality = 0.998 +=> Total step dy = 0.07382 +=> Total step mw-dx = 0.10327 Bohr*sqrt(amu) + +Step 10 : Displace = 1.902e-02/2.058e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.135e-02/3.197e-02 (rms/max) E (change) = -92.2666224259 (-3.257e-03) Quality = 0.999 +=> Total step dy = 0.07493 +=> Total step mw-dx = 0.10324 Bohr*sqrt(amu) + +Step 11 : Displace = 1.911e-02/2.072e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.277e-02/3.385e-02 (rms/max) E (change) = -92.2700373448 (-3.415e-03) Quality = 0.998 +=> Total step dy = 0.07535 +=> Total step mw-dx = 0.10320 Bohr*sqrt(amu) + +Step 12 : Displace = 1.917e-02/2.069e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.400e-02/3.587e-02 (rms/max) E (change) = -92.2735875602 (-3.550e-03) Quality = 0.998 +=> Total step dy = 0.07519 +=> Total step mw-dx = 0.10318 Bohr*sqrt(amu) + +Step 13 : Displace = 1.919e-02/2.055e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.502e-02/3.783e-02 (rms/max) E (change) = -92.2772454744 (-3.658e-03) Quality = 0.997 +=> Total step dy = 0.07460 +=> Total step mw-dx = 0.10315 Bohr*sqrt(amu) + +Step 14 : Displace = 1.916e-02/2.031e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.579e-02/3.965e-02 (rms/max) E (change) = -92.2809792390 (-3.734e-03) Quality = 0.997 +=> Total step dy = 0.07366 +=> Total step mw-dx = 0.10313 Bohr*sqrt(amu) + +Step 15 : Displace = 1.910e-02/2.000e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.628e-02/4.124e-02 (rms/max) E (change) = -92.2847545675 (-3.775e-03) Quality = 0.996 +=> Total step dy = 0.07245 +=> Total step mw-dx = 0.10311 Bohr*sqrt(amu) + +Step 16 : Displace = 1.902e-02/1.988e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.648e-02/4.253e-02 (rms/max) E (change) = -92.2885365575 (-3.782e-03) Quality = 0.996 +=> Total step dy = 0.07101 +=> Total step mw-dx = 0.10309 Bohr*sqrt(amu) + +Step 17 : Displace = 1.891e-02/1.970e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.640e-02/4.346e-02 (rms/max) E (change) = -92.2922914862 (-3.755e-03) Quality = 0.996 +=> Total step dy = 0.07016 +=> Total step mw-dx = 0.10308 Bohr*sqrt(amu) + +Step 18 : Displace = 1.885e-02/1.968e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.615e-02/4.433e-02 (rms/max) E (change) = -92.2959871671 (-3.696e-03) Quality = 0.996 +=> Total step dy = 0.06910 +=> Total step mw-dx = 0.10303 Bohr*sqrt(amu) + +Step 19 : Displace = 1.877e-02/1.958e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.576e-02/4.512e-02 (rms/max) E (change) = -92.2995919436 (-3.605e-03) Quality = 0.996 +=> Total step dy = 0.06772 +=> Total step mw-dx = 0.10288 Bohr*sqrt(amu) + +Step 20 : Displace = 1.863e-02/1.936e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.527e-02/4.579e-02 (rms/max) E (change) = -92.3030762280 (-3.484e-03) Quality = 0.997 +=> Total step dy = 0.06593 +=> Total step mw-dx = 0.10255 Bohr*sqrt(amu) + +Step 21 : Displace = 1.843e-02/1.904e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.471e-02/4.624e-02 (rms/max) E (change) = -92.3064143278 (-3.338e-03) Quality = 0.998 +=> Total step dy = 0.06364 +=> Total step mw-dx = 0.10196 Bohr*sqrt(amu) + +Step 22 : Displace = 1.816e-02/1.864e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.407e-02/4.638e-02 (rms/max) E (change) = -92.3095871244 (-3.173e-03) Quality = 1.000 +=> Total step dy = 0.06084 +=> Total step mw-dx = 0.10116 Bohr*sqrt(amu) + +Step 23 : Displace = 1.781e-02/1.883e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.332e-02/4.609e-02 (rms/max) E (change) = -92.3125859447 (-2.999e-03) Quality = 1.002 +=> Total step dy = 0.05757 +=> Total step mw-dx = 0.10032 Bohr*sqrt(amu) + +Step 24 : Displace = 1.742e-02/1.906e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.238e-02/4.527e-02 (rms/max) E (change) = -92.3154152557 (-2.829e-03) Quality = 1.005 +=> Total step dy = 0.05397 +=> Total step mw-dx = 0.09978 Bohr*sqrt(amu) + +Step 25 : Displace = 1.705e-02/1.939e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 3.115e-02/4.378e-02 (rms/max) E (change) = -92.3180926005 (-2.677e-03) Quality = 1.008 +=> Total step dy = 0.05027 +=> Total step mw-dx = 0.09987 Bohr*sqrt(amu) + +Step 26 : Displace = 1.676e-02/1.985e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.950e-02/4.156e-02 (rms/max) E (change) = -92.3206404378 (-2.548e-03) Quality = 1.010 +=> Total step dy = 0.04694 +=> Total step mw-dx = 0.10066 Bohr*sqrt(amu) + +Step 27 : Displace = 1.661e-02/2.041e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.743e-02/3.863e-02 (rms/max) E (change) = -92.3230697514 (-2.429e-03) Quality = 1.009 +=> Total step dy = 0.04464 +=> Total step mw-dx = 0.10171 Bohr*sqrt(amu) + +Step 28 : Displace = 1.657e-02/2.089e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.515e-02/3.531e-02 (rms/max) E (change) = -92.3253686349 (-2.299e-03) Quality = 1.005 +=> Total step dy = 0.04355 +=> Total step mw-dx = 0.10244 Bohr*sqrt(amu) + +Step 29 : Displace = 1.659e-02/2.116e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.297e-02/3.211e-02 (rms/max) E (change) = -92.3275170690 (-2.148e-03) Quality = 1.002 +=> Total step dy = 0.04294 +=> Total step mw-dx = 0.10270 Bohr*sqrt(amu) + +Step 30 : Displace = 1.659e-02/2.127e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.103e-02/2.934e-02 (rms/max) E (change) = -92.3295040125 (-1.987e-03) Quality = 1.000 +=> Total step dy = 0.04217 +=> Total step mw-dx = 0.10274 Bohr*sqrt(amu) + +Step 31 : Displace = 1.655e-02/2.134e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.924e-02/2.690e-02 (rms/max) E (change) = -92.3313253708 (-1.821e-03) Quality = 0.999 +=> Total step dy = 0.04069 +=> Total step mw-dx = 0.10266 Bohr*sqrt(amu) + +Step 32 : Displace = 1.643e-02/2.143e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.754e-02/2.464e-02 (rms/max) E (change) = -92.3329772887 (-1.652e-03) Quality = 0.998 +=> Total step dy = 0.03896 +=> Total step mw-dx = 0.10247 Bohr*sqrt(amu) + +Step 33 : Displace = 1.629e-02/2.152e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.577e-02/2.223e-02 (rms/max) E (change) = -92.3344556026 (-1.478e-03) Quality = 0.998 +=> Total step dy = 0.03598 +=> Total step mw-dx = 0.10179 Bohr*sqrt(amu) + +Step 34 : Displace = 1.599e-02/2.155e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.418e-02/2.004e-02 (rms/max) E (change) = -92.3357515820 (-1.296e-03) Quality = 0.995 +=> Total step dy = 0.03574 +=> Total step mw-dx = 0.10193 Bohr*sqrt(amu) + +Step 35 : Displace = 1.595e-02/2.155e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.351e-02/1.903e-02 (rms/max) E (change) = -92.3368375192 (-1.086e-03) Quality = 0.944 +=> Total step dy = 0.02923 +=> Total step mw-dx = 0.09590 Bohr*sqrt(amu) + +Step 36 : Displace = 1.440e-02/2.018e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.553e-02/2.178e-02 (rms/max) E (change) = -92.3376508815 (-8.134e-04) Quality = 0.782 +=> Total step dy = 0.05082 +=> Total step mw-dx = 0.09260 Bohr*sqrt(amu) + +Step 37 : Displace = 1.656e-02/1.884e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.415e-02/1.656e-02 (rms/max) E (change) = -92.3381298278 (-4.789e-04) Quality = 0.563 +=> Total step dy = 0.05718 +=> Total step mw-dx = 0.07612 Bohr*sqrt(amu) + +Step 38 : Displace = 1.313e-02/1.616e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 1.469e-02/1.848e-02 (rms/max) E (change) = -92.3384912418 (-3.614e-04) Quality = 0.334 +Rejecting step - low quality IRC step +Restoring guess file from hcn.tmp/scr/c0.sav +Checking coordinate system +Internal coordinate system may have changed +-- Added: -- +Distance 2-3 +LinearAngleX 1-2-3 +LinearAngleY 1-2-3 +-- Deleted: -- +Distance 1-3 +Angle 2-1-3 +Refreshing coordinate system and resetting rotations +=> Total step dy = 0.01244 +=> Total step mw-dx = 0.01328 Bohr*sqrt(amu) + +Step 38 : Displace = 2.962e-03/3.936e-03 (rms/max) Trust = 6.566e-03 (x) Grad = 1.133e-02/1.289e-02 (rms/max) E (change) = -92.3383204051 (-1.906e-04) Quality = 1.046 +=> Total step dy = 0.01475 +=> Total step mw-dx = 0.01843 Bohr*sqrt(amu) + +Step 39 : Displace = 3.579e-03/4.273e-03 (rms/max) Trust = 9.286e-03 (+) Grad = 9.848e-03/1.274e-02 (rms/max) E (change) = -92.3384950833 (-1.747e-04) Quality = 1.013 +=> Total step dy = 0.01643 +=> Total step mw-dx = 0.02588 Bohr*sqrt(amu) + +Step 40 : Displace = 4.070e-03/5.574e-03 (rms/max) Trust = 1.313e-02 (+) Grad = 9.039e-03/1.244e-02 (rms/max) E (change) = -92.3386741770 (-1.791e-04) Quality = 1.029 +=> Total step dy = 0.02231 +=> Total step mw-dx = 0.03669 Bohr*sqrt(amu) + +Step 41 : Displace = 5.605e-03/7.914e-03 (rms/max) Trust = 1.857e-02 (+) Grad = 7.380e-03/1.034e-02 (rms/max) E (change) = -92.3388982479 (-2.241e-04) Quality = 1.021 +=> Total step dy = 0.03209 +=> Total step mw-dx = 0.05271 Bohr*sqrt(amu) + +Step 42 : Displace = 8.070e-03/1.136e-02 (rms/max) Trust = 2.626e-02 (+) Grad = 5.288e-03/7.471e-03 (rms/max) E (change) = -92.3391699030 (-2.717e-04) Quality = 1.000 +=> Total step dy = 0.04643 +=> Total step mw-dx = 0.07604 Bohr*sqrt(amu) + +Step 43 : Displace = 1.166e-02/1.644e-02 (rms/max) Trust = 3.714e-02 (+) Grad = 4.293e-03/5.943e-03 (rms/max) E (change) = -92.3394591816 (-2.893e-04) Quality = 1.007 +=> Total step dy = 0.05712 +=> Total step mw-dx = 0.09332 Bohr*sqrt(amu) + +Step 44 : Displace = 1.433e-02/2.022e-02 (rms/max) Trust = 5.000e-02 (+) Grad = 3.799e-03/5.101e-03 (rms/max) E (change) = -92.3396631323 (-2.040e-04) Quality = 1.024 +=> Total step dy = 0.03732 +=> Total step mw-dx = 0.06094 Bohr*sqrt(amu) + +Step 45 : Displace = 9.350e-03/1.320e-02 (rms/max) Trust = 5.000e-02 (=) Grad = 2.614e-03/3.487e-03 (rms/max) E (change) = -92.3397097232 (-4.659e-05) Quality = 1.052 +=> Total step dy = 0.01021 +=> Total step mw-dx = 0.01675 Bohr*sqrt(amu) + +Step 46 : Displace = 1.277e-03/1.797e-03 (rms/max) Trust = 5.000e-02 (=) Grad = 1.513e-03/2.041e-03 (rms/max) E (change) = -92.3397102840 (-5.608e-07) Quality = 0.287 +Hessian Eigenvalues: -6.21823e-05 5.24856e-02 5.91208e-01 3.03131e+00 +Converged! =D + + #==========================================================================# + #| If this code has benefited your research, please support us by citing: |# + #| |# + #| Wang, L.-P.; Song, C.C. (2016) "Geometry optimization made simple with |# + #| translation and rotation coordinates", J. Chem, Phys. 144, 214108. |# + #| http://dx.doi.org/10.1063/1.4952956 |# + #==========================================================================# + Time elapsed since start of run_optimizer: 472.397 seconds diff --git a/examples/1-simple-examples/hcn_hnc_irc/terachem/output.2024-11-13/hcn.tmp.tar.gz b/examples/1-simple-examples/hcn_hnc_irc/terachem/output.2024-11-13/hcn.tmp.tar.gz new file mode 100644 index 00000000..72951731 Binary files /dev/null and b/examples/1-simple-examples/hcn_hnc_irc/terachem/output.2024-11-13/hcn.tmp.tar.gz differ diff --git a/examples/1-simple-examples/hcn_hnc_irc/terachem/hcn_irc.vdata_first b/examples/1-simple-examples/hcn_hnc_irc/terachem/output.2024-11-13/hcn_irc.vdata_first similarity index 84% rename from examples/1-simple-examples/hcn_hnc_irc/terachem/hcn_irc.vdata_first rename to examples/1-simple-examples/hcn_hnc_irc/terachem/output.2024-11-13/hcn_irc.vdata_first index 4382021a..e76adf05 100644 --- a/examples/1-simple-examples/hcn_hnc_irc/terachem/hcn_irc.vdata_first +++ b/examples/1-simple-examples/hcn_hnc_irc/terachem/output.2024-11-13/hcn_irc.vdata_first @@ -33,18 +33,18 @@ # # == Summary of harmonic free energy analysis == # Note: Rotational symmetry is set to 1 regardless of true symmetry -# 1 Imaginary Frequencies (cm^-1): 1216.006i +# 1 Imaginary Frequencies (cm^-1): 1216.114i # Note: Free energy does not include contribution from imaginary mode(s) # # Free energy contributions calculated at @ 300.00 K: -# Zero-point vibrational energy: 6.5455 kcal/mol +# Zero-point vibrational energy: 6.5456 kcal/mol # H (Trans + Rot + Vib = Tot): 1.4904 + 0.8942 + 0.0003 = 2.3849 kcal/mol # S (Trans + Rot + Vib = Tot): 35.8748 + 16.3847 + 0.0010 = 52.2605 cal/mol/K # TS (Trans + Rot + Vib = Tot): 10.7624 + 4.9154 + 0.0003 = 15.6782 kcal/mol # # Ground State Electronic Energy : E0 = -92.24604268 au ( -57885.2657 kcal/mol) -# Free Energy Correction (Harmonic) : ZPVE + [H-TS]_T,R,V = -0.01075318 au ( -6.7477 kcal/mol) -# Gibbs Free Energy (Harmonic) : E0 + ZPVE + [H-TS]_T,R,V = -92.25679585 au ( -57892.0134 kcal/mol) +# Free Energy Correction (Harmonic) : ZPVE + [H-TS]_T,R,V = -0.01075304 au ( -6.7476 kcal/mol) +# Gibbs Free Energy (Harmonic) : E0 + ZPVE + [H-TS]_T,R,V = -92.25679572 au ( -57892.0134 kcal/mol) # 3 @@ -53,17 +53,17 @@ Iteration 0 Energy -92.24604268 N -0.6393457902 0.4205365638 0.0052498438 H 0.7532976101 0.2173493463 -0.0090384631 --1216.006021 --0.043270 -0.081675 0.000849 - 0.075258 0.009629 -0.000867 --0.530192 0.839399 0.001928 +-1216.114038 +-0.043268 -0.081665 0.000849 + 0.075262 0.009624 -0.000867 +-0.530281 0.839344 0.001929 - 2126.585448 --0.334891 0.646933 0.000680 - 0.302419 -0.563619 -0.000709 --0.212009 0.123495 0.001749 + 2126.646177 +-0.334949 0.646986 0.000680 + 0.302429 -0.563679 -0.000708 +-0.211458 0.123703 0.001742 - 2452.068631 --0.057571 -0.023398 0.000737 --0.012731 -0.015989 0.000213 - 0.862903 0.500979 -0.011742 + 2452.069283 + 0.057558 0.023438 -0.000737 + 0.012740 0.015959 -0.000213 +-0.862862 -0.501050 0.011742 diff --git a/examples/1-simple-examples/hcn_hnc_irc/terachem/output.2024-11-13/hcn_irc.xyz b/examples/1-simple-examples/hcn_hnc_irc/terachem/output.2024-11-13/hcn_irc.xyz new file mode 100644 index 00000000..c6e10770 --- /dev/null +++ b/examples/1-simple-examples/hcn_hnc_irc/terachem/output.2024-11-13/hcn_irc.xyz @@ -0,0 +1,410 @@ +3 +Iteration 35 Energy -92.35408412 +C 0.0301793671 -0.0047031294 -0.0001098002 +N -1.0885745489 0.1980012167 0.0111865049 +H 1.0634686383 -0.1919223410 -0.0105431498 +3 +Iteration 34 Energy -92.35408412 +C 0.0301793672 -0.0047031295 -0.0001098002 +N -1.0885745480 0.1980012165 0.0111865049 +H 1.0634686373 -0.1919223408 -0.0105431498 +3 +Iteration 33 Energy -92.35391200 +C 0.0265293792 -0.0249968395 0.0000236285 +N -1.0864496695 0.2076780723 0.0111186782 +H 1.0649937468 -0.1813054866 -0.0106087518 +3 +Iteration 32 Energy -92.35335480 +C 0.0226914642 -0.0465487750 0.0001649103 +N -1.0832974523 0.2177902631 0.0110376141 +H 1.0656794446 -0.1698657419 -0.0106689695 +3 +Iteration 31 Energy -92.35242097 +C 0.0189067151 -0.0680643451 0.0003054433 +N -1.0792556663 0.2277212849 0.0109476599 +H 1.0654224077 -0.1582811936 -0.0107195483 +3 +Iteration 30 Energy -92.35112405 +C 0.0151758141 -0.0895202275 0.0004451125 +N -1.0743436317 0.2374642900 0.0108490585 +H 1.0642412741 -0.1465683163 -0.0107606161 +3 +Iteration 29 Energy -92.34947968 +C 0.0114995950 -0.1108950186 0.0005838102 +N -1.0685777945 0.2470127406 0.0107420197 +H 1.0621516560 -0.1347419758 -0.0107922750 +3 +Iteration 28 Energy -92.34750367 +C 0.0078761664 -0.1321683982 0.0007214634 +N -1.0619787672 0.2563613185 0.0106267935 +H 1.0591760573 -0.1228171741 -0.0108147020 +3 +Iteration 27 Energy -92.34521072 +C 0.0043024689 -0.1533212060 0.0008580173 +N -1.0545689815 0.2655054288 0.0105036461 +H 1.0553399691 -0.1108084767 -0.0108281085 +3 +Iteration 26 Energy -92.34261388 +C 0.0007744133 -0.1743368439 0.0009934400 +N -1.0463730096 0.2744419109 0.0103728608 +H 1.0506720528 -0.0987293208 -0.0108327460 +3 +Iteration 25 Energy -92.33972473 +C -0.0027124260 -0.1952003399 0.0011277110 +N -1.0374168030 0.2831684263 0.0102347322 +H 1.0452026854 -0.0865923402 -0.0108288883 +3 +Iteration 24 Energy -92.33655385 +C -0.0061628079 -0.2158985928 0.0012608219 +N -1.0277271766 0.2916834832 0.0100895601 +H 1.0389634411 -0.0744091442 -0.0108168271 +3 +Iteration 23 Energy -92.33311148 +C -0.0095819123 -0.2364202382 0.0013927770 +N -1.0173312500 0.2999862578 0.0099376449 +H 1.0319866188 -0.0621902735 -0.0107968669 +3 +Iteration 22 Energy -92.32940825 +C -0.0129757114 -0.2567554561 0.0015235962 +N -1.0062560204 0.3080763777 0.0097792834 +H 1.0243051883 -0.0499451754 -0.0107693247 +3 +Iteration 21 Energy -92.32545588 +C -0.0163512966 -0.2768957202 0.0016533178 +N -0.9945278944 0.3159536444 0.0096147653 +H 1.0159526475 -0.0376821780 -0.0107345282 +3 +Iteration 20 Energy -92.32126782 +C -0.0197173186 -0.2968335330 0.0017820019 +N -0.9821723348 0.3236177299 0.0094443704 +H 1.0069631099 -0.0254084508 -0.0106928174 +3 +Iteration 19 Energy -92.31686001 +C -0.0230841976 -0.3165621107 0.0019097310 +N -0.9692134162 0.3310678260 0.0092683656 +H 0.9973710703 -0.0131299690 -0.0106445417 +3 +Iteration 18 Energy -92.31225162 +C -0.0264644122 -0.3360751323 0.0020366125 +N -0.9556736395 0.3383023375 0.0090870043 +H 0.9872115082 -0.0008514590 -0.0105900619 +3 +Iteration 17 Energy -92.30746578 +C -0.0298721086 -0.3553663076 0.0021627721 +N -0.9415733137 0.3453184947 0.0089005213 +H 0.9765188788 0.0114235590 -0.0105297384 +3 +Iteration 16 Energy -92.30253047 +C -0.0333238655 -0.3744293454 0.0022883619 +N -0.9269310411 0.3521121640 0.0087091389 +H 0.9653283631 0.0236929275 -0.0104639459 +3 +Iteration 15 Energy -92.29747925 +C -0.0368361464 -0.3932571081 0.0024135291 +N -0.9117622440 0.3586775193 0.0085130526 +H 0.9536718469 0.0359553350 -0.0103930268 +3 +Iteration 14 Energy -92.29235207 +C -0.0404298125 -0.4118427782 0.0025384703 +N -0.8960823249 0.3650071407 0.0083124650 +H 0.9415855939 0.0482113837 -0.0103173804 +3 +Iteration 13 Energy -92.28719576 +C -0.0441173070 -0.4301763219 0.0026632753 +N -0.8798998356 0.3710918574 0.0081075119 +H 0.9290905990 0.0604602107 -0.0102372323 +3 +Iteration 12 Energy -92.28206432 +C -0.0479259161 -0.4482511078 0.0027882119 +N -0.8632300906 0.3769207918 0.0078984108 +H 0.9162294632 0.0727060622 -0.0101530677 +3 +Iteration 11 Energy -92.27701866 +C -0.0518723298 -0.4660567053 0.0029134143 +N -0.8460817420 0.3824816399 0.0076853129 +H 0.9030275283 0.0849508116 -0.0100651724 +3 +Iteration 10 Energy -92.27212587 +C -0.0559764753 -0.4835831653 0.0030390547 +N -0.8284651012 0.3877606691 0.0074683944 +H 0.8895150329 0.0971982424 -0.0099738942 +3 +Iteration 9 Energy -92.26745765 +C -0.0602585572 -0.5008206791 0.0031653087 +N -0.8103915792 0.3927431560 0.0072478478 +H 0.8757235929 0.1094532693 -0.0098796016 +3 +Iteration 8 Energy -92.26308820 +C -0.0647421243 -0.5177606558 0.0032923941 +N -0.7918754587 0.3974130776 0.0070239031 +H 0.8616910395 0.1217233244 -0.0097827424 +3 +Iteration 7 Energy -92.25909123 +C -0.0694457023 -0.5343931347 0.0034204677 +N -0.7729293949 0.4017538250 0.0067967752 +H 0.8474485537 0.1340150558 -0.0096836880 +3 +Iteration 6 Energy -92.25553694 +C -0.0744208567 -0.5507217551 0.0035501097 +N -0.7535885432 0.4057452262 0.0065669414 +H 0.8330828564 0.1463522751 -0.0095834962 +3 +Iteration 5 Energy -92.25248759 +C -0.0795977900 -0.5666987792 0.0036803373 +N -0.7338163241 0.4093762041 0.0063340528 +H 0.8184875706 0.1586983213 -0.0094808353 +3 +Iteration 4 Energy -92.24999571 +C -0.0854358853 -0.5825128229 0.0038170418 +N -0.7138974967 0.4125800169 0.0061015301 +H 0.8044068385 0.1713085522 -0.0093850171 +3 +Iteration 3 Energy -92.24809645 +C -0.0904458178 -0.5974509244 0.0039406557 +N -0.6929719012 0.4155216008 0.0058592097 +H 0.7884911755 0.1833050698 -0.0092663105 +3 +Iteration 2 Energy -92.24681893 +C -0.0992433528 -0.6135711987 0.0041111248 +N -0.6741200005 0.4174930256 0.0056440305 +H 0.7784368098 0.1974539193 -0.0092216005 +3 +Iteration 1 Energy -92.24617539 +C -0.1012343201 -0.6247049812 0.0041842020 +N -0.6526908910 0.4198623791 0.0053988428 +H 0.7589986677 0.2062183484 -0.0090494899 +3 +Iteration 0 Energy -92.24604268 +C -0.1088783634 -0.6365101639 0.0043221742 +N -0.6393457902 0.4205365638 0.0052498438 +H 0.7532976101 0.2173493463 -0.0090384631 +3 +Iteration 1 Energy -92.24632346 +C -0.1162937365 -0.6510174794 0.0044700996 +N -0.6186334883 0.4219478532 0.0050169077 +H 0.7400006814 0.2304453723 -0.0089534525 +3 +Iteration 2 Energy -92.24714803 +C -0.1245641379 -0.6646382853 0.0046232869 +N -0.5972055092 0.4221442242 0.0047817468 +H 0.7268431036 0.2438698073 -0.0088714788 +3 +Iteration 3 Energy -92.24846519 +C -0.1336798808 -0.6787038533 0.0047877653 +N -0.5762853569 0.4221147605 0.0045531783 +H 0.7150386942 0.2579648390 -0.0088073887 +3 +Iteration 4 Energy -92.25021141 +C -0.1437087824 -0.6925599879 0.0049612615 +N -0.5555684059 0.4213107681 0.0043304008 +H 0.7043506448 0.2726249660 -0.0087581074 +3 +Iteration 5 Energy -92.25232125 +C -0.1547563835 -0.7063264654 0.0051454811 +N -0.5352990707 0.4197185680 0.0041161493 +H 0.6951289107 0.2879836436 -0.0087280755 +3 +Iteration 6 Energy -92.25473405 +C -0.1669073861 -0.7200390026 0.0053415148 +N -0.5156860676 0.4172674830 0.0039130312 +H 0.6876669102 0.3041472658 -0.0087209911 +3 +Iteration 7 Energy -92.25740051 +C -0.1801786553 -0.7336973845 0.0055495459 +N -0.4969135800 0.4139032999 0.0037233100 +H 0.6821656918 0.3211698307 -0.0087393010 +3 +Iteration 8 Energy -92.26028555 +C -0.1944918494 -0.7472609769 0.0057685307 +N -0.4790887848 0.4096120231 0.0035482219 +H 0.6786540907 0.3390247000 -0.0087831977 +3 +Iteration 9 Energy -92.26336556 +C -0.2096770552 -0.7606539067 0.0059962621 +N -0.4621939575 0.4044304101 0.0033874036 +H 0.6769444692 0.3575992428 -0.0088501108 +3 +Iteration 10 Energy -92.26662243 +C -0.2255206513 -0.7737859666 0.0062299889 +N -0.4460948491 0.3984319900 0.0032390486 +H 0.6766889570 0.3767297228 -0.0089354827 +3 +Iteration 11 Energy -92.27003734 +C -0.2418185881 -0.7865714440 0.0064670855 +N -0.4306014615 0.3917010300 0.0031006916 +H 0.6774935061 0.3962461602 -0.0090342221 +3 +Iteration 12 Energy -92.27358756 +C -0.2584061158 -0.7989391428 0.0067054225 +N -0.4155272078 0.3843124121 0.0029699475 +H 0.6790067801 0.4160024770 -0.0091418150 +3 +Iteration 13 Energy -92.27724547 +C -0.2751584157 -0.8108317148 0.0069433711 +N -0.4007159922 0.3763261213 0.0028448334 +H 0.6809478645 0.4358813398 -0.0092546497 +3 +Iteration 14 Energy -92.28097924 +C -0.2919820498 -0.8222026876 0.0071796958 +N -0.3860506548 0.3677882787 0.0027238561 +H 0.6831061611 0.4557901552 -0.0093699969 +3 +Iteration 15 Energy -92.28475457 +C -0.3088056167 -0.8330139973 0.0074134404 +N -0.3714459041 0.3587348529 0.0026059172 +H 0.6853249773 0.4756548906 -0.0094858027 +3 +Iteration 16 Energy -92.28853656 +C -0.3255721524 -0.8432336895 0.0076438350 +N -0.3568412123 0.3491952391 0.0024902196 +H 0.6874868213 0.4954141966 -0.0096004997 +3 +Iteration 17 Energy -92.29229149 +C -0.3422333997 -0.8528343361 0.0078702256 +N -0.3421923971 0.3391959966 0.0023761579 +H 0.6894992533 0.5150140857 -0.0097128286 +3 +Iteration 18 Energy -92.29598717 +C -0.3588495432 -0.8619189814 0.0080937451 +N -0.3276857833 0.3287161483 0.0022658657 +H 0.6916087830 0.5345785793 -0.0098260559 +3 +Iteration 19 Energy -92.29959194 +C -0.3753697967 -0.8704963518 0.0083138785 +N -0.3132616946 0.3178280940 0.0021583569 +H 0.6937049479 0.5540440040 -0.0099386805 +3 +Iteration 20 Energy -92.30307623 +C -0.3917280839 -0.8785655408 0.0085298992 +N -0.2988388133 0.3066292572 0.0020522937 +H 0.6956403538 0.5733120298 -0.0100486379 +3 +Iteration 21 Energy -92.30641433 +C -0.4078503596 -0.8860663252 0.0087407201 +N -0.2843810663 0.2951627460 0.0019470829 +H 0.6973048824 0.5922793254 -0.0101542481 +3 +Iteration 22 Energy -92.30958712 +C -0.4236457016 -0.8929374440 0.0089450651 +N -0.2698337477 0.2835067580 0.0018417661 +H 0.6985529058 0.6108064321 -0.0102532763 +3 +Iteration 23 Energy -92.31258594 +C -0.4390246619 -0.8990888451 0.0091415412 +N -0.2551535355 0.2717081677 0.0017356536 +H 0.6992516539 0.6287564237 -0.0103436399 +3 +Iteration 24 Energy -92.31541526 +C -0.4539117062 -0.9044272989 0.0093288929 +N -0.2402609420 0.2598068477 0.0016276928 +H 0.6992461048 0.6459961974 -0.0104230309 +3 +Iteration 25 Energy -92.31809260 +C -0.4682650832 -0.9088449398 0.0095061668 +N -0.2250463081 0.2477881693 0.0015167523 +H 0.6983848478 0.6624325166 -0.0104893642 +3 +Iteration 26 Energy -92.32064044 +C -0.4820837563 -0.9122481540 0.0096729201 +N -0.2093721250 0.2356036684 0.0014015520 +H 0.6965293378 0.6780202318 -0.0105409172 +3 +Iteration 27 Energy -92.32306975 +C -0.4954210133 -0.9146120368 0.0098296205 +N -0.1931980451 0.2231556404 0.0012821013 +H 0.6936925149 0.6928321425 -0.0105781669 +3 +Iteration 28 Energy -92.32536863 +C -0.5084100284 -0.9161222936 0.0099785798 +N -0.1766725906 0.2103798226 0.0011603199 +H 0.6901560755 0.7071182172 -0.0106053448 +3 +Iteration 29 Energy -92.32751707 +C -0.5212223807 -0.9171332760 0.0101233069 +N -0.1600349008 0.1973084954 0.0010386734 +H 0.6863307381 0.7212005268 -0.0106284254 +3 +Iteration 30 Energy -92.32950401 +C -0.5339350071 -0.9178951281 0.0102657955 +N -0.1433621041 0.1840964118 0.0009172918 +H 0.6823705677 0.7351744626 -0.0106495324 +3 +Iteration 31 Energy -92.33132537 +C -0.5465047006 -0.9183925158 0.0104055028 +N -0.1266807504 0.1707866226 0.0007962670 +H 0.6782589075 0.7489816394 -0.0106682149 +3 +Iteration 32 Energy -92.33297729 +C -0.5588219715 -0.9185160700 0.0105407276 +N -0.1098174843 0.1575615463 0.0006728630 +H 0.6737129123 0.7623302699 -0.0106800357 +3 +Iteration 33 Energy -92.33445560 +C -0.5707501230 -0.9180012875 0.0106687567 +N -0.0930056738 0.1441273307 0.0005509854 +H 0.6688292533 0.7752497030 -0.0106861872 +3 +Iteration 34 Energy -92.33575158 +C -0.5821900498 -0.9169885194 0.0107891533 +N -0.0755184577 0.1315275764 0.0004178784 +H 0.6627819640 0.7868366891 -0.0106734768 +3 +Iteration 35 Energy -92.33683752 +C -0.5928045956 -0.9144867860 0.0108936646 +N -0.0600562152 0.1165244920 0.0003179849 +H 0.6579342673 0.7993380402 -0.0106780946 +3 +Iteration 36 Energy -92.33765088 +C -0.6023996581 -0.9130956492 0.0109921489 +N -0.0413319163 0.1089942645 0.0001479903 +H 0.6488050309 0.8054771309 -0.0106065843 +3 +Iteration 37 Energy -92.33812983 +C -0.6141507762 -0.9149227907 0.0111290357 +N -0.0315803553 0.0928779326 0.0001156579 +H 0.6508045880 0.8234206042 -0.0107111387 +3 +Iteration 38 Energy -92.33832041 +C -0.6137181647 -0.9131554863 0.0111155308 +N -0.0289230072 0.0935487984 0.0000848818 +H 0.6477146283 0.8209824341 -0.0106668577 +3 +Iteration 39 Energy -92.33849508 +C -0.6137597474 -0.9108236937 0.0111051824 +N -0.0250994947 0.0932057539 0.0000447819 +H 0.6439326986 0.8189936860 -0.0106164094 +3 +Iteration 40 Energy -92.33867418 +C -0.6152858832 -0.9086867413 0.0111118718 +N -0.0201864024 0.0905726238 0.0000035231 +H 0.6405457421 0.8194898638 -0.0105818399 +3 +Iteration 41 Energy -92.33889825 +C -0.6182775850 -0.9066216584 0.0111349170 +N -0.0139345323 0.0857198664 -0.0000421449 +H 0.6372855738 0.8222775382 -0.0105592171 +3 +Iteration 42 Energy -92.33916990 +C -0.6227674806 -0.9039111685 0.0111716244 +N -0.0052263456 0.0784238054 -0.0001039672 +H 0.6330672827 0.8268631093 -0.0105341023 +3 +Iteration 43 Energy -92.33945918 +C -0.6292065676 -0.8999141894 0.0112245445 +N 0.0076611645 0.0682128315 -0.0001998610 +H 0.6266188596 0.8330771041 -0.0104911286 +3 +Iteration 44 Energy -92.33966313 +C -0.6370719546 -0.8949358396 0.0112894472 +N 0.0238656380 0.0561175691 -0.0003253201 +H 0.6182797730 0.8401940166 -0.0104305721 +3 +Iteration 45 Energy -92.33970972 +C -0.6422025353 -0.8916842443 0.0113239140 +N 0.0346663239 0.0485218140 -0.0003939406 +H 0.6126096679 0.8445381765 -0.0103964185 +3 +Iteration 46 Energy -92.33971028 +C -0.6429373401 -0.8914493598 0.0128049458 +N 0.0360804687 0.0477520105 -0.0036159636 +H 0.6119303279 0.8450730955 -0.0086554273 diff --git a/examples/1-simple-examples/hcn_hnc_neb/gaussian/HCN.xyz b/examples/1-simple-examples/hcn_hnc_neb/gaussian/HCN.xyz new file mode 100644 index 00000000..42f1c1f2 --- /dev/null +++ b/examples/1-simple-examples/hcn_hnc_neb/gaussian/HCN.xyz @@ -0,0 +1,250 @@ +3 +Interpolated frame 0 (method 1) +C -0.7519862184 -0.8272338399 0.0000000000 +N 0.0394753354 0.0434721365 -0.0000000000 +H 0.7125108830 0.7837617034 -0.0000000000 +3 +Interpolated frame 1 (method 1) +C -0.7248782803 -0.8506806978 0.0000000000 +N 0.0118164769 0.0663142501 -0.0000000000 +H 0.7130618034 0.7843664477 -0.0000000000 +3 +Interpolated frame 2 (method 1) +C -0.6964155738 -0.8724127111 0.0000000000 +N -0.0171971500 0.0874415190 -0.0000000000 +H 0.7136127238 0.7849711920 -0.0000000000 +3 +Interpolated frame 3 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mode 100644 index 00000000..1d532ccc --- /dev/null +++ b/examples/1-simple-examples/hcn_hnc_neb/gaussian/command.sh @@ -0,0 +1 @@ +geometric-neb start.gjf HCN.xyz --engine gaussian --nt 4 --images 11 --nebk 0.2 diff --git a/examples/1-simple-examples/hcn_hnc_neb/gaussian/output.2024-11-13/start.log b/examples/1-simple-examples/hcn_hnc_neb/gaussian/output.2024-11-13/start.log new file mode 100644 index 00000000..9ddc9823 --- /dev/null +++ b/examples/1-simple-examples/hcn_hnc_neb/gaussian/output.2024-11-13/start.log @@ -0,0 +1,663 @@ +geometric-neb called with the following command line: +/home/heepark/miniconda3/envs/geometric/bin/geometric-neb start.gjf HCN.xyz --engine psi4 --nt 4 --images 11 --nebk 0.2 + + ())))))))))))))))/ + ())))))))))))))))))))))))), + *))))))))))))))))))))))))))))))))) + #, ()))))))))/ .)))))))))), + #%%%%, ()))))) .))))))))* + *%%%%%%, )) .. ,))))))). + *%%%%%%, ***************/. .))))))) + #%%/ (%%%%%%, /*********************. ))))))) + .%%%%%%# *%%%%%%, *******/, **********, .)))))) + .%%%%%%/ *%%%%%%, ** ******** .)))))) + ## .%%%%%%/ (%%%%%%, ,****** /))))) + %%%%%% .%%%%%%# *%%%%%%, ,/////. ****** )))))) + #% %% .%%%%%%/ *%%%%%%, ////////, *****/ ,))))) + #%% %%% %%%# .%%%%%%/ (%%%%%%, ///////. /***** ))))). + #%%%%. %%%%%# /%%%%%%* #%%%%%% /////) ****** ))))), + #%%%%##% %%%# .%%%%%%/ (%%%%%%, ///////. /***** ))))). + ## %%% .%%%%%%/ *%%%%%%, ////////. *****/ ,))))) + #%%%%# /%%%%%%/ (%%%%%% /)/)// ****** )))))) + ## .%%%%%%/ (%%%%%%, ******* )))))) + .%%%%%%/ *%%%%%%, **. /******* .)))))) + *%%%%%%/ (%%%%%% ********/*..,*/********* *)))))) + #%%/ (%%%%%%, *********************/ ))))))) + *%%%%%%, ,**************/ ,))))))/ + (%%%%%% () )))))))) + #%%%%, ()))))) ,)))))))), + #, ()))))))))) ,)))))))))). + ()))))))))))))))))))))))))))))))/ + ())))))))))))))))))))))))). + ())))))))))))))), + +-=#  geomeTRIC started. Version: 1.0.1+242.gb4edfb2.dirty  #=- +Current date and time: 2024-11-13 10:15:08 +Psi4 engine selected. Expecting Psi4 input for gradient calculation. +geometric-neb called with the following command line: +/home/heepark/miniconda3/envs/geometric/bin/geometric-neb start.gjf HCN.xyz --engine gaussian --nt 4 --images 11 --nebk 0.2 + + ())))))))))))))))/ + ())))))))))))))))))))))))), + *))))))))))))))))))))))))))))))))) + #, ()))))))))/ .)))))))))), + #%%%%, ()))))) .))))))))* + *%%%%%%, )) .. ,))))))). + *%%%%%%, ***************/. .))))))) + #%%/ (%%%%%%, /*********************. ))))))) + .%%%%%%# *%%%%%%, *******/, **********, .)))))) + .%%%%%%/ *%%%%%%, ** ******** .)))))) + ## .%%%%%%/ (%%%%%%, ,****** /))))) + %%%%%% .%%%%%%# *%%%%%%, ,/////. ****** )))))) + #% %% .%%%%%%/ *%%%%%%, ////////, *****/ ,))))) + #%% %%% %%%# .%%%%%%/ (%%%%%%, ///////. /***** ))))). + #%%%%. %%%%%# /%%%%%%* #%%%%%% /////) ****** ))))), + #%%%%##% %%%# .%%%%%%/ (%%%%%%, ///////. /***** ))))). + ## %%% .%%%%%%/ *%%%%%%, ////////. *****/ ,))))) + #%%%%# /%%%%%%/ (%%%%%% /)/)// ****** )))))) + ## .%%%%%%/ (%%%%%%, ******* )))))) + .%%%%%%/ *%%%%%%, **. /******* .)))))) + *%%%%%%/ (%%%%%% ********/*..,*/********* *)))))) + #%%/ (%%%%%%, *********************/ ))))))) + *%%%%%%, ,**************/ ,))))))/ + (%%%%%% () )))))))) + #%%%%, ()))))) ,)))))))), + #, ()))))))))) ,)))))))))). + ()))))))))))))))))))))))))))))))/ + ())))))))))))))))))))))))). + ())))))))))))))), + +-=#  geomeTRIC started. Version: 1.0.1+242.gb4edfb2.dirty  #=- +Current date and time: 2024-11-13 10:15:18 +Gaussian engine selected. Expecting Gaussian input for gradient calculation. +The gaussian engine exe is set as g16 + +Nudged Elastic Band calculation will be performed. +Input coordinates have 50 frames. The following will be used to initialize NEB images: +0, 5, 10, 15, 20, 24, 29, 34, 39, 44, 49 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-1 +Creating artificial bond to isolated atom: 3-1 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-1 +Creating artificial bond to isolated atom: 3-1 +Aligning images +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-1 +Creating artificial bond to isolated atom: 3-1 +Optimizing the input chain +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-1 +Creating artificial bond to isolated atom: 3-1 +Evening out spacings: Deleted image 4 and added a new image between 9 and 10 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +Spacing (Ang) Old : 0.123 0.124 0.125 0.128 0.105 0.139 0.156 0.191 0.246 0.296 + New : 0.123 0.124 0.125 0.231 0.139 0.156 0.191 0.246 0.148 0.148 + +-=# Chain optimization cycle 0 #=- +Spring Force: 0.20 kcal/mol/Ang^2 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- <---- <----  (min) +Energies (kcal/mol) : 8.759 13.914 32.218 59.788 95.368 92.775 69.737 35.919 9.307 2.941 0.000 +Spacing (Ang) : 0.123 0.124 0.125 0.231 0.139 0.156 0.191 0.246 0.148 0.148 +Gradients (eV/Ang) : 1.440 1.826 3.532 4.110 4.049 3.369 3.437 3.744 2.678 3.759 2.000 +Straightness : 1.000 0.982 0.979 0.946 0.920 0.933 0.910 0.899 0.895 1.000 1.000 + +-= Chain Properties =- + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 3.3894 4.1105 1.6322 + +-=# Chain optimization cycle 1 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- (min) (max)  (min) +Energies (kcal/mol) : 8.759 11.989 27.017 49.298 93.214 85.312 54.285 21.826 9.463 35.664 0.000 +Spacing (Ang) : 0.126 0.133 0.135 0.248 0.142 0.174 0.202 0.252 0.165 0.168 +Gradients (eV/Ang) : 1.440 0.686 4.865 5.484 6.924 5.001 2.472 3.591 7.474 14.511 2.000 +Straightness : 1.000 0.992 0.916 0.940 0.847 0.943 0.911 0.853 0.947 0.504 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 5.6677 14.5114 1.7447 -2.1714 0.0848 0.1000 (=) 0.31 (Okay) + +-=# Chain optimization cycle 2 #=- +Time since last ComputeChain: 0.013 s +Hessian Eigenvalues (Working) : 4.9834e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 2.1999e+00 +Hessian Eigenvalues (Plain) : 4.9689e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 2.2768e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- <---- <----  (min) +Energies (kcal/mol) : 8.759 12.218 22.933 41.649 81.886 78.380 50.177 18.652 4.067 1.719 0.000 +Spacing (Ang) : 0.128 0.129 0.130 0.239 0.139 0.173 0.207 0.258 0.162 0.144 +Gradients (eV/Ang) : 1.440 0.691 2.185 3.406 5.033 3.304 2.003 1.745 2.526 3.618 2.000 +Straightness : 1.000 0.995 0.951 0.923 0.874 0.957 0.894 0.848 0.949 0.951 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 2.7232 5.0325 1.7088 -6.9446 0.0525 0.1000 (=) 1.04 (Good) + +-=# Chain optimization cycle 3 #=- +Time since last ComputeChain: 0.008 s +Hessian Eigenvalues (Working) : 4.9891e-02 4.9976e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0008e-01 2.4947e+00 +Hessian Eigenvalues (Plain) : 4.9692e-02 4.9947e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.3664e-01 2.6732e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- <---- <----  (min) +Energies (kcal/mol) : 8.759 12.101 24.151 40.126 77.149 73.807 46.400 17.686 15.073 5.754 0.000 +Spacing (Ang) : 0.129 0.126 0.123 0.214 0.138 0.168 0.215 0.263 0.157 0.140 +Gradients (eV/Ang) : 1.440 0.215 3.925 4.429 7.478 3.957 1.306 4.357 12.830 8.276 2.000 +Straightness : 1.000 0.967 0.981 0.891 0.971 0.941 0.800 0.791 0.945 0.998 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 5.1969 12.8300 1.6743 0.0512 0.0667 0.1281 (+) -0.01 (Poor) + +-=# Chain optimization cycle 4 #=- +Time since last ComputeChain: 0.009 s +Hessian Eigenvalues (Working) : 4.9873e-02 4.9968e-02 4.9998e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0005e-01 2.4317e+00 3.0277e+00 +Hessian Eigenvalues (Plain) : 4.9636e-02 4.9950e-02 4.9983e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.1784e-01 2.6024e+00 3.1031e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> ----> (max) <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 9.140 12.483 22.925 38.282 70.138 71.260 45.903 15.374 2.034 0.000 0.380 +Spacing (Ang) : 0.129 0.128 0.128 0.215 0.140 0.172 0.221 0.274 0.163 0.142 +Gradients (eV/Ang) : 1.440 0.189 1.407 2.413 3.332 2.506 1.042 1.384 1.453 0.562 2.000 +Straightness : 1.000 0.970 0.970 0.903 0.947 0.950 0.831 0.808 0.905 0.995 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 1.5876 3.3323 1.7119 -3.3878 0.0360 0.0334 (-) 1.39 (Good) + +-=# Chain optimization cycle 5 #=- +Time since last ComputeChain: 0.008 s +Hessian Eigenvalues (Working) : 4.9850e-02 4.9984e-02 4.9997e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0007e-01 2.3824e+00 3.8929e+00 +Hessian Eigenvalues (Plain) : 4.9609e-02 4.9963e-02 4.9986e-02 4.9998e-02 5.0000e-02... 5.0000e-01 5.0781e-01 5.3076e-01 2.5510e+00 3.9640e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> ----> (max) <---- <---- (min) (max)  (min) +Energies (kcal/mol) : 8.759 12.178 23.229 38.953 67.946 69.031 44.555 13.492 1.128 2.065 0.000 +Spacing (Ang) : 0.130 0.131 0.140 0.226 0.141 0.184 0.231 0.287 0.167 0.141 +Gradients (eV/Ang) : 1.440 0.333 2.329 3.258 4.118 2.881 1.108 2.538 2.231 5.375 2.000 +Straightness : 1.000 0.974 0.969 0.893 0.906 0.948 0.871 0.740 0.904 0.994 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 2.6856 5.3751 1.7777 -0.2175 0.0475 0.0472 (+) 0.11 (Okay) + +-=# Chain optimization cycle 6 #=- +Time since last ComputeChain: 0.008 s +Hessian Eigenvalues (Working) : 4.9884e-02 4.9961e-02 4.9999e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0006e-01 2.0179e+00 2.5686e+00 3.9851e+00 +Hessian Eigenvalues (Plain) : 4.9634e-02 4.9914e-02 4.9980e-02 4.9996e-02 4.9999e-02... 5.0437e-01 5.1404e-01 2.1363e+00 2.6770e+00 4.0413e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> ----> (max) <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 9.323 12.820 23.331 38.241 62.558 67.073 44.631 10.989 0.373 0.000 0.564 +Spacing (Ang) : 0.131 0.131 0.139 0.222 0.142 0.190 0.243 0.299 0.180 0.138 +Gradients (eV/Ang) : 1.440 0.342 1.210 1.683 1.125 0.665 1.084 2.096 0.543 1.326 2.000 +Straightness : 1.000 0.965 0.981 0.891 0.892 0.942 0.847 0.719 0.911 0.984 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 1.1194 2.0962 1.8151 -1.6026 0.0486 0.0472 (=) 1.17 (Good) + +-=# Chain optimization cycle 7 #=- +Time since last ComputeChain: 0.010 s +Hessian Eigenvalues (Working) : 4.9810e-02 4.9970e-02 4.9998e-02 4.9999e-02 5.0000e-02... 5.0005e-01 5.6028e-01 1.8347e+00 2.8335e+00 4.1034e+00 +Hessian Eigenvalues (Plain) : 4.9669e-02 4.9871e-02 4.9979e-02 4.9996e-02 4.9997e-02... 5.1077e-01 6.0445e-01 1.9429e+00 2.8772e+00 4.1917e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> ----> (max) <---- <---- (min) ---->  (min) +Energies (kcal/mol) : 9.458 12.869 25.393 41.087 65.194 68.964 44.156 14.556 0.000 0.525 0.699 +Spacing (Ang) : 0.132 0.137 0.136 0.224 0.145 0.197 0.256 0.338 0.182 0.142 +Gradients (eV/Ang) : 1.440 0.385 4.014 5.575 4.724 2.839 2.153 6.968 0.334 2.435 2.000 +Straightness : 1.000 0.964 0.798 0.982 0.784 0.930 0.866 0.547 0.895 0.989 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 3.2697 6.9677 1.8887 1.0477 0.0528 0.0667 (+) -1.22 (Reject) +Reducing trust radius to 2.6e-02 and rejecting step + +-=# Chain optimization cycle 8 #=- +Time since last ComputeChain: 0.008 s +Hessian Eigenvalues (Working) : 4.9810e-02 4.9970e-02 4.9998e-02 4.9999e-02 5.0000e-02... 5.0005e-01 5.6028e-01 1.8347e+00 2.8335e+00 4.1034e+00 +Hessian Eigenvalues (Plain) : 4.9669e-02 4.9871e-02 4.9979e-02 4.9996e-02 4.9997e-02... 5.1077e-01 6.0445e-01 1.9429e+00 2.8772e+00 4.1917e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> ----> (max) <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 9.294 12.707 23.523 38.204 62.717 67.334 44.057 11.343 0.041 0.000 0.535 +Spacing (Ang) : 0.132 0.133 0.135 0.221 0.142 0.191 0.248 0.318 0.180 0.140 +Gradients (eV/Ang) : 1.440 0.261 2.485 2.638 2.175 1.356 1.228 4.312 0.370 1.611 2.000 +Straightness : 1.000 0.968 0.899 0.977 0.847 0.936 0.867 0.627 0.906 0.990 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 1.8261 4.3117 1.8389 0.0158 0.0275 0.0264 (-) -0.02 (Poor) + +-=# Chain optimization cycle 9 #=- +Time since last ComputeChain: 0.009 s +Hessian Eigenvalues (Working) : 4.9879e-02 4.9983e-02 4.9994e-02 5.0000e-02 5.0000e-02... 5.0007e-01 1.8153e+00 2.4345e+00 2.8674e+00 4.0450e+00 +Hessian Eigenvalues (Plain) : 4.9722e-02 4.9905e-02 4.9942e-02 4.9995e-02 4.9996e-02... 5.2244e-01 1.9023e+00 2.5092e+00 2.8546e+00 4.0945e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> ----> (max) <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 9.577 12.968 22.835 37.535 62.343 67.375 44.073 8.990 0.318 0.000 0.817 +Spacing (Ang) : 0.131 0.130 0.137 0.223 0.143 0.192 0.251 0.317 0.180 0.141 +Gradients (eV/Ang) : 1.440 0.279 1.019 1.047 0.721 0.570 0.471 1.190 0.785 0.160 2.000 +Straightness : 1.000 0.966 0.950 0.957 0.839 0.945 0.854 0.649 0.891 0.997 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.6935 1.1902 1.8439 -0.5483 0.0139 0.0132 (-) 1.24 (Good) + +-=# Chain optimization cycle 10 #=- +Time since last ComputeChain: 0.008 s +Hessian Eigenvalues (Working) : 4.9895e-02 4.9990e-02 4.9993e-02 4.9997e-02 5.0000e-02... 5.0014e-01 1.7887e+00 2.6699e+00 2.8613e+00 3.9725e+00 +Hessian Eigenvalues (Plain) : 4.9744e-02 4.9888e-02 4.9934e-02 4.9993e-02 4.9996e-02... 5.3877e-01 1.8822e+00 2.7210e+00 2.9630e+00 4.0021e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> ----> (max) <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 9.536 12.875 22.848 37.275 62.154 67.315 43.791 7.887 0.134 0.000 0.776 +Spacing (Ang) : 0.131 0.127 0.141 0.223 0.143 0.193 0.254 0.327 0.183 0.140 +Gradients (eV/Ang) : 1.440 0.369 1.929 0.839 0.420 0.385 0.369 1.111 0.724 0.720 2.000 +Straightness : 1.000 0.957 0.989 0.910 0.847 0.952 0.863 0.605 0.906 0.993 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.7628 1.9295 1.8631 -0.1622 0.0185 0.0187 (+) 0.69 (Good) + +-=# Chain optimization cycle 11 #=- +Time since last ComputeChain: 0.008 s +Hessian Eigenvalues (Working) : 4.9740e-02 4.9989e-02 4.9993e-02 4.9999e-02 5.0000e-02... 1.4356e+00 2.0457e+00 2.8116e+00 3.1838e+00 3.9851e+00 +Hessian Eigenvalues (Plain) : 4.9491e-02 4.9900e-02 4.9938e-02 4.9985e-02 4.9997e-02... 1.4184e+00 2.1766e+00 2.8549e+00 3.2078e+00 4.0366e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> ----> (max) <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 9.594 12.823 22.043 37.016 62.096 67.370 43.564 7.331 0.042 0.000 0.834 +Spacing (Ang) : 0.130 0.127 0.144 0.223 0.144 0.194 0.260 0.339 0.186 0.140 +Gradients (eV/Ang) : 1.440 0.357 0.906 0.794 0.506 0.373 0.490 2.949 0.331 0.097 2.000 +Straightness : 1.000 0.964 0.968 0.932 0.844 0.964 0.853 0.569 0.900 0.995 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.7559 2.9494 1.8882 -0.2286 0.0265 0.0264 (+) 0.73 (Good) + +-=# Chain optimization cycle 12 #=- +Time since last ComputeChain: 0.008 s +Hessian Eigenvalues (Working) : 4.9357e-02 4.9965e-02 4.9994e-02 5.0000e-02 5.0000e-02... 1.8241e+00 2.3051e+00 2.7775e+00 3.9369e+00 4.0831e+00 +Hessian Eigenvalues (Plain) : 4.8548e-02 4.9892e-02 4.9953e-02 4.9987e-02 4.9994e-02... 1.9258e+00 2.2398e+00 2.7275e+00 3.9961e+00 4.3755e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> ----> (max) <---- <---- (min) ---->  (min) +Energies (kcal/mol) : 9.523 12.529 20.809 36.209 61.738 67.293 43.092 4.643 0.000 0.052 0.763 +Spacing (Ang) : 0.130 0.124 0.149 0.224 0.146 0.197 0.274 0.365 0.187 0.143 +Gradients (eV/Ang) : 1.440 0.564 0.809 0.544 0.305 0.154 0.904 1.513 0.734 1.023 2.000 +Straightness : 1.000 0.965 0.951 0.937 0.825 0.976 0.854 0.471 0.884 1.000 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.7278 1.5133 1.9386 -0.4790 0.0374 0.0373 (+) 1.13 (Good) + +-=# Chain optimization cycle 13 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9733e-02 4.9942e-02 4.9995e-02 5.0000e-02 5.0000e-02... 2.0047e+00 2.2784e+00 3.0386e+00 3.1197e+00 3.9734e+00 +Hessian Eigenvalues (Plain) : 4.4587e-02 4.9642e-02 4.9960e-02 4.9975e-02 4.9997e-02... 2.1089e+00 2.1959e+00 2.9013e+00 3.1496e+00 4.0372e+00 +Evening out spacings: Deleted image 1 and added a new image between 7 and 8 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +Spacing (Ang) Old : 0.131 0.121 0.162 0.222 0.150 0.204 0.292 0.403 0.190 0.147 + New : 0.250 0.162 0.222 0.150 0.204 0.292 0.202 0.202 0.190 0.147 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- (min) (max) <---- (min)  (min) +Energies (kcal/mol) : 9.456 18.923 35.395 61.213 67.282 42.534 1.948 4.204 0.137 0.000 0.697 +Spacing (Ang) : 0.250 0.162 0.222 0.150 0.204 0.292 0.202 0.202 0.190 0.147 +Gradients (eV/Ang) : 1.440 0.575 0.898 0.631 0.080 2.104 0.768 6.496 0.728 0.988 2.000 +Straightness : 1.000 0.899 0.910 0.875 0.963 0.894 0.299 1.000 0.894 0.999 1.000 +Respaced images - skipping trust radius update + +@ GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 1.4741 6.4957 2.0203 + +-=# Chain optimization cycle 14 #=- +Time since last ComputeChain: 0.003 s +Hessian Eigenvalues (Working) : 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- (min) (max) (min) ---->  (min) +Energies (kcal/mol) : 9.301 18.624 35.159 61.006 67.124 42.622 1.595 12.902 0.000 0.014 0.541 +Spacing (Ang) : 0.251 0.160 0.222 0.150 0.205 0.296 0.209 0.210 0.188 0.147 +Gradients (eV/Ang) : 1.440 0.455 0.750 0.512 0.065 2.572 0.745 9.883 1.089 1.625 2.000 +Straightness : 1.000 0.881 0.939 0.866 0.985 0.856 0.432 0.852 0.926 0.994 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 1.9661 9.8825 2.0375 0.8010 0.0531 0.0528 (+) -0.21 (Poor) + +-=# Chain optimization cycle 15 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9999e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 3.1706e+00 +Hessian Eigenvalues (Plain) : 4.9998e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 3.1653e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 9.576 18.821 35.370 61.244 67.397 42.056 1.735 1.252 0.129 0.000 0.817 +Spacing (Ang) : 0.251 0.161 0.221 0.150 0.205 0.293 0.206 0.205 0.187 0.147 +Gradients (eV/Ang) : 1.440 0.353 0.509 0.389 0.053 1.204 0.292 3.110 0.280 0.218 2.000 +Straightness : 1.000 0.882 0.936 0.875 0.980 0.876 0.397 0.941 0.951 0.997 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.7121 3.1098 2.0268 -1.2290 0.0267 0.0264 (-) 1.28 (Good) + +-=# Chain optimization cycle 16 #=- +Time since last ComputeChain: 0.005 s +Hessian Eigenvalues (Working) : 4.9979e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0742e-01 2.7100e+00 +Hessian Eigenvalues (Plain) : 4.9973e-02 4.9999e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0958e-01 2.6912e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- (min) ----> ---->  (min) +Energies (kcal/mol) : 9.330 18.373 35.410 61.101 67.149 42.617 1.577 0.000 0.069 0.348 0.571 +Spacing (Ang) : 0.254 0.164 0.218 0.151 0.206 0.286 0.222 0.190 0.187 0.147 +Gradients (eV/Ang) : 1.440 0.306 1.410 1.130 0.080 3.200 1.062 1.381 1.659 2.339 2.000 +Straightness : 1.000 0.874 0.907 0.911 0.948 0.921 0.336 0.963 0.969 0.988 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 1.3964 3.2002 2.0241 0.0772 0.0211 0.0373 (+) -0.36 (Poor) + +-=# Chain optimization cycle 17 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9963e-02 4.9999e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0018e-01 1.4071e+00 3.2484e+00 +Hessian Eigenvalues (Plain) : 4.9898e-02 4.9995e-02 4.9999e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0579e-01 1.3730e+00 3.3713e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 9.529 18.517 35.296 61.108 67.346 41.594 1.657 0.256 0.025 0.000 0.770 +Spacing (Ang) : 0.254 0.163 0.219 0.151 0.206 0.288 0.225 0.190 0.186 0.147 +Gradients (eV/Ang) : 1.440 0.286 0.470 0.281 0.031 0.123 0.393 1.654 0.681 0.790 2.000 +Straightness : 1.000 0.858 0.929 0.902 0.968 0.905 0.341 0.967 0.961 0.997 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.5232 1.6541 2.0284 -0.2393 0.0104 0.0106 (-) 1.25 (Good) + +-=# Chain optimization cycle 18 #=- +Time since last ComputeChain: 0.008 s +Hessian Eigenvalues (Working) : 4.9962e-02 4.9999e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0209e-01 2.1281e+00 3.2278e+00 +Hessian Eigenvalues (Plain) : 4.9894e-02 4.9992e-02 4.9999e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0181e-01 5.1732e-01 2.1487e+00 3.2093e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 9.530 18.482 35.863 61.352 67.348 41.499 1.611 0.181 0.127 0.000 0.771 +Spacing (Ang) : 0.256 0.159 0.221 0.151 0.207 0.288 0.221 0.199 0.184 0.148 +Gradients (eV/Ang) : 1.440 0.262 2.256 1.263 0.106 0.565 0.457 1.225 1.247 0.775 2.000 +Straightness : 1.000 0.825 0.966 0.865 0.979 0.904 0.365 0.931 0.979 0.995 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.9063 2.2565 2.0343 0.0593 0.0145 0.0149 (+) -0.51 (Poor) + +-=# Chain optimization cycle 19 #=- +Time since last ComputeChain: 0.008 s +Hessian Eigenvalues (Working) : 4.9936e-02 4.9994e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0118e-01 1.1539e+00 2.8634e+00 3.3005e+00 +Hessian Eigenvalues (Plain) : 4.9845e-02 4.9989e-02 4.9998e-02 5.0000e-02 5.0000e-02... 5.0135e-01 5.1191e-01 1.1161e+00 2.8604e+00 3.3440e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 9.590 18.510 35.213 61.153 67.406 41.517 1.641 0.144 0.023 0.000 0.831 +Spacing (Ang) : 0.256 0.161 0.220 0.151 0.207 0.287 0.223 0.198 0.184 0.148 +Gradients (eV/Ang) : 1.440 0.259 0.280 0.367 0.026 0.140 0.191 0.937 0.119 0.222 2.000 +Straightness : 1.000 0.836 0.947 0.891 0.971 0.911 0.354 0.938 0.976 0.997 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.2822 0.9365 2.0354 -0.1267 0.0078 0.0073 (-) 1.38 (Good) + +-=# Chain optimization cycle 20 #=- +Time since last ComputeChain: 0.008 s +Hessian Eigenvalues (Working) : 4.9937e-02 4.9994e-02 4.9999e-02 5.0000e-02 5.0000e-02... 5.0006e-01 5.0123e-01 1.5921e+00 2.6432e+00 3.2656e+00 +Hessian Eigenvalues (Plain) : 4.9854e-02 4.9987e-02 4.9996e-02 4.9999e-02 5.0000e-02... 5.0136e-01 5.1620e-01 1.5997e+00 2.5736e+00 3.2444e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ---->  (max) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 9.580 18.404 35.224 61.159 67.395 41.513 1.602 0.278 0.078 0.000 0.821 +Spacing (Ang) : 0.259 0.161 0.219 0.151 0.207 0.287 0.229 0.193 0.183 0.148 +Gradients (eV/Ang) : 1.440 0.296 0.067 0.567 0.021 0.427 0.168 1.683 0.901 0.408 2.000 +Straightness : 1.000 0.814 0.946 0.905 0.965 0.915 0.321 0.952 0.975 0.997 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.5042 1.6827 2.0372 0.0126 0.0108 0.0103 (+) -0.25 (Poor) + +-=# Chain optimization cycle 21 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9932e-02 4.9997e-02 4.9999e-02 5.0000e-02 5.0000e-02... 5.0088e-01 9.4915e-01 2.4740e+00 3.2439e+00 3.4702e+00 +Hessian Eigenvalues (Plain) : 4.9828e-02 4.9993e-02 4.9997e-02 4.9998e-02 5.0000e-02... 5.0445e-01 9.1553e-01 2.3971e+00 3.2310e+00 3.6295e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ---->  (max) <---- <---- (min) (max) (min)  (min) +Energies (kcal/mol) : 9.597 18.346 35.260 61.121 67.412 41.501 1.586 0.043 0.075 0.000 0.838 +Spacing (Ang) : 0.261 0.161 0.219 0.151 0.207 0.285 0.232 0.194 0.184 0.148 +Gradients (eV/Ang) : 1.440 0.235 0.236 0.126 0.014 0.608 0.186 0.612 0.815 0.093 2.000 +Straightness : 1.000 0.796 0.955 0.899 0.964 0.929 0.308 0.949 0.973 0.997 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.3249 0.8152 2.0421 -0.0422 0.0055 0.0051 (-) 0.77 (Good) + +-=# Chain optimization cycle 22 #=- +Time since last ComputeChain: 0.005 s +Hessian Eigenvalues (Working) : 4.9932e-02 4.9989e-02 4.9999e-02 5.0000e-02 5.0000e-02... 5.0606e-01 1.3198e+00 2.4603e+00 3.1519e+00 3.4863e+00 +Hessian Eigenvalues (Plain) : 4.9825e-02 4.9984e-02 4.9997e-02 4.9998e-02 4.9999e-02... 5.3008e-01 1.3037e+00 2.3906e+00 3.1278e+00 3.5456e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ---->  (max) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 9.594 18.291 35.292 61.114 67.409 41.405 1.544 0.227 0.032 0.000 0.835 +Spacing (Ang) : 0.263 0.162 0.219 0.151 0.207 0.286 0.233 0.198 0.183 0.148 +Gradients (eV/Ang) : 1.440 0.172 0.647 0.259 0.012 0.279 0.149 1.411 0.566 0.201 2.000 +Straightness : 1.000 0.786 0.950 0.902 0.968 0.927 0.315 0.928 0.981 0.997 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.4105 1.4108 2.0501 -0.0002 0.0077 0.0073 (+) 0.00 (Okay) + +-=# Chain optimization cycle 23 #=- +Time since last ComputeChain: 0.005 s +Hessian Eigenvalues (Working) : 4.9926e-02 4.9995e-02 4.9999e-02 5.0000e-02 5.0000e-02... 7.0466e-01 2.3770e+00 3.0045e+00 3.2014e+00 3.3461e+00 +Hessian Eigenvalues (Plain) : 4.9806e-02 4.9983e-02 4.9995e-02 4.9997e-02 4.9998e-02... 6.7313e-01 2.2928e+00 2.9655e+00 3.2549e+00 3.4311e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ---->  (max) <---- <---- <---- (min) ---->  (min) +Energies (kcal/mol) : 9.591 18.236 35.201 61.099 67.406 41.373 1.515 0.000 0.000 0.022 0.832 +Spacing (Ang) : 0.265 0.162 0.219 0.151 0.207 0.285 0.238 0.195 0.183 0.148 +Gradients (eV/Ang) : 1.440 0.248 0.069 0.362 0.015 0.380 0.132 0.238 0.266 0.529 2.000 +Straightness : 1.000 0.756 0.959 0.906 0.963 0.931 0.292 0.935 0.979 0.997 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.2489 0.5288 2.0541 -0.0392 0.0048 0.0073 (=) 0.95 (Good) + +-=# Chain optimization cycle 24 #=- +Time since last ComputeChain: 0.008 s +Hessian Eigenvalues (Working) : 4.9928e-02 4.9992e-02 4.9999e-02 5.0000e-02 5.0000e-02... 9.8591e-01 2.3388e+00 2.9199e+00 3.1732e+00 3.4597e+00 +Hessian Eigenvalues (Plain) : 4.9802e-02 4.9952e-02 4.9995e-02 4.9997e-02 5.0000e-02... 9.5899e-01 2.2672e+00 2.9530e+00 3.1740e+00 3.5597e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ---->  (max) <---- <---- <---- (min) ---->  (min) +Energies (kcal/mol) : 9.595 18.169 35.196 61.071 67.410 41.624 1.490 0.226 0.000 0.343 0.835 +Spacing (Ang) : 0.269 0.161 0.219 0.152 0.208 0.282 0.249 0.190 0.183 0.149 +Gradients (eV/Ang) : 1.440 0.673 0.537 0.370 0.004 1.792 0.333 1.452 0.136 1.860 2.000 +Straightness : 1.000 0.706 0.972 0.896 0.956 0.955 0.234 0.939 0.971 0.997 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.7951 1.8600 2.0626 0.0586 0.0098 0.0103 (+) -1.10 (Reject) +Reducing trust radius to 4.9e-03 and rejecting step + +-=# Chain optimization cycle 25 #=- +Time since last ComputeChain: 0.008 s +Hessian Eigenvalues (Working) : 4.9928e-02 4.9992e-02 4.9999e-02 5.0000e-02 5.0000e-02... 9.8591e-01 2.3388e+00 2.9199e+00 3.1732e+00 3.4597e+00 +Hessian Eigenvalues (Plain) : 4.9802e-02 4.9952e-02 4.9995e-02 4.9997e-02 5.0000e-02... 9.5899e-01 2.2672e+00 2.9530e+00 3.1740e+00 3.5597e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ---->  (max) <---- <---- <---- (min) ---->  (min) +Energies (kcal/mol) : 9.598 18.212 35.207 61.078 67.413 41.449 1.508 0.068 0.000 0.103 0.839 +Spacing (Ang) : 0.267 0.161 0.219 0.151 0.208 0.284 0.242 0.193 0.183 0.149 +Gradients (eV/Ang) : 1.440 0.375 0.287 0.205 0.008 0.936 0.204 0.804 0.081 1.005 2.000 +Straightness : 1.000 0.739 0.966 0.899 0.960 0.945 0.265 0.940 0.975 0.998 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.4338 1.0048 2.0559 0.0111 0.0047 0.0049 (-) -0.32 (Poor) + +-=# Chain optimization cycle 26 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9925e-02 4.9998e-02 4.9999e-02 5.0000e-02 5.0000e-02... 2.2906e+00 2.7389e+00 3.1173e+00 3.2829e+00 3.4849e+00 +Hessian Eigenvalues (Plain) : 4.9804e-02 4.9959e-02 4.9994e-02 4.9997e-02 4.9998e-02... 2.2139e+00 2.6975e+00 3.1181e+00 3.2597e+00 3.6316e+00 +--== Images set to Climbing Mode: 4 ==-- +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ---->  (^_^) <---- <---- <----  (min) ---->  (min) +Energies (kcal/mol) : 9.599 18.193 35.193 61.074 67.414 41.342 1.501 0.010 0.000 0.004 0.839 +Spacing (Ang) : 0.267 0.161 0.219 0.151 0.208 0.284 0.242 0.193 0.183 0.149 +Gradients (eV/Ang) : 1.440 0.161 0.056 0.149 0.421 0.247 0.115 0.292 0.001 0.200 2.000 +Straightness : 1.000 0.736 0.965 0.901 0.963 0.940 0.268 0.938 0.977 0.997 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.1823 0.4207 2.0580 -0.0285 0.0024 0.0024 (-) 1.16 (Good) + +-=# Chain optimization cycle 27 #=- +Time since last ComputeChain: 0.005 s +Hessian Eigenvalues (Working) : 4.9865e-02 4.9931e-02 4.9999e-02 5.0000e-02 5.0000e-02... 2.3024e+00 2.8365e+00 3.0805e+00 3.3585e+00 3.7512e+00 +Hessian Eigenvalues (Plain) : 4.9804e-02 4.9956e-02 4.9994e-02 4.9997e-02 4.9998e-02... 2.2208e+00 2.7453e+00 3.0658e+00 3.3588e+00 3.4465e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- <---- <----  (min) ---->  (min) +Energies (kcal/mol) : 9.599 18.173 35.188 61.089 67.414 41.324 1.481 0.035 0.000 0.017 0.839 +Spacing (Ang) : 0.269 0.162 0.219 0.151 0.208 0.285 0.244 0.194 0.183 0.149 +Gradients (eV/Ang) : 1.440 0.299 0.038 0.347 0.421 0.358 0.135 0.565 0.001 0.406 2.000 +Straightness : 1.000 0.717 0.966 0.906 0.962 0.938 0.264 0.933 0.979 0.997 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.2857 0.5648 2.0632 -0.0008 0.0031 0.0033 (+) -0.03 (Poor) + +-=# Chain optimization cycle 28 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9887e-02 4.9932e-02 4.9997e-02 4.9999e-02 5.0000e-02... 2.3221e+00 2.7031e+00 3.1123e+00 3.3436e+00 3.4199e+00 +Hessian Eigenvalues (Plain) : 4.9803e-02 4.9946e-02 4.9994e-02 4.9997e-02 4.9997e-02... 2.2377e+00 2.6619e+00 3.1324e+00 3.3569e+00 3.4848e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- <---- <----  (min) ---->  (min) +Energies (kcal/mol) : 9.599 18.161 35.188 61.071 67.460 41.313 1.478 0.005 0.000 0.004 0.839 +Spacing (Ang) : 0.269 0.162 0.219 0.150 0.209 0.284 0.245 0.194 0.183 0.149 +Gradients (eV/Ang) : 1.440 0.136 0.038 0.151 0.397 0.180 0.105 0.210 0.001 0.200 2.000 +Straightness : 1.000 0.716 0.967 0.904 0.962 0.939 0.260 0.935 0.978 0.997 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.1575 0.3969 2.0633 -0.0035 0.0017 0.0016 (-) 1.27 (Good) + +-=# Chain optimization cycle 29 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9919e-02 4.9945e-02 4.9999e-02 4.9999e-02 5.0000e-02... 2.3270e+00 2.6544e+00 3.1350e+00 3.2735e+00 3.5837e+00 +Hessian Eigenvalues (Plain) : 4.9802e-02 4.9849e-02 4.9946e-02 4.9997e-02 4.9998e-02... 2.2410e+00 2.6930e+00 3.1375e+00 3.3353e+00 3.8407e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- <---- <----  (min) ---->  (min) +Energies (kcal/mol) : 9.599 18.157 35.188 61.066 67.518 41.311 1.474 0.000 0.000 0.000 0.839 +Spacing (Ang) : 0.269 0.162 0.219 0.148 0.211 0.284 0.245 0.194 0.183 0.149 +Gradients (eV/Ang) : 1.440 0.092 0.026 0.059 0.361 0.035 0.097 0.042 0.001 0.029 2.000 +Straightness : 1.000 0.713 0.968 0.903 0.962 0.940 0.255 0.936 0.978 0.997 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.0824 0.3613 2.0638 0.0030 0.0022 0.0022 (+) 1.08 (Good) + +-=# Chain optimization cycle 30 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9910e-02 4.9933e-02 4.9991e-02 5.0000e-02 5.0000e-02... 2.3262e+00 2.7601e+00 3.1349e+00 3.2959e+00 4.3398e+00 +Hessian Eigenvalues (Plain) : 4.8721e-02 4.9804e-02 4.9948e-02 4.9997e-02 4.9998e-02... 2.2452e+00 2.8193e+00 3.1489e+00 3.3549e+00 6.2884e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- <---- <----  (min) ---->  (min) +Energies (kcal/mol) : 9.599 18.152 35.188 61.063 67.591 41.313 1.469 0.001 0.000 0.000 0.839 +Spacing (Ang) : 0.270 0.162 0.219 0.145 0.215 0.284 0.246 0.194 0.183 0.149 +Gradients (eV/Ang) : 1.440 0.105 0.036 0.045 0.316 0.031 0.095 0.066 0.001 0.040 2.000 +Straightness : 1.000 0.709 0.968 0.903 0.963 0.940 0.250 0.937 0.978 0.997 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.0816 0.3157 2.0651 0.0056 0.0032 0.0031 (+) 0.91 (Good) + +-=# Chain optimization cycle 31 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9922e-02 4.9927e-02 4.9990e-02 5.0000e-02 5.0000e-02... 2.3504e+00 2.7729e+00 3.1352e+00 3.3020e+00 4.9708e+00 +Hessian Eigenvalues (Plain) :-1.0255e+02 3.8479e-05 4.9804e-02 4.9946e-02 4.9997e-02... 2.1974e+00 2.6964e+00 3.0104e+00 3.3204e+00 3.3683e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- <---- <----  (min) ---->  (min) +Energies (kcal/mol) : 9.599 18.146 35.187 61.057 67.676 41.318 1.461 0.001 0.000 0.002 0.839 +Spacing (Ang) : 0.270 0.162 0.219 0.140 0.219 0.284 0.247 0.194 0.183 0.149 +Gradients (eV/Ang) : 1.440 0.104 0.039 0.052 0.242 0.123 0.096 0.091 0.001 0.143 2.000 +Straightness : 1.000 0.700 0.970 0.904 0.961 0.942 0.242 0.938 0.978 0.997 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.0990 0.2415 2.0669 0.0066 0.0045 0.0045 (+) 0.26 (Okay) + +-=# Chain optimization cycle 32 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9923e-02 4.9975e-02 4.9993e-02 5.0000e-02 5.0000e-02... 2.5171e+00 2.8300e+00 3.1933e+00 3.2939e+00 4.8091e+00 +Hessian Eigenvalues (Plain) :-1.6172e+02 7.2193e-09 4.9800e-02 4.9950e-02 4.9996e-02... 2.2105e+00 2.5591e+00 3.0649e+00 3.2393e+00 3.3943e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ---->  ----> (^_^) <---- <---- <----  (min) ---->  (min) +Energies (kcal/mol) : 9.599 18.138 35.188 61.052 67.739 41.317 1.452 0.000 0.000 0.000 0.839 +Spacing (Ang) : 0.271 0.162 0.219 0.136 0.224 0.284 0.249 0.194 0.183 0.149 +Gradients (eV/Ang) : 1.440 0.137 0.037 0.024 0.172 0.056 0.136 0.038 0.001 0.045 2.000 +Straightness : 1.000 0.693 0.970 0.907 0.960 0.942 0.234 0.938 0.978 0.997 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.0716 0.1718 2.0694 0.0034 0.0046 0.0045 (=) 0.55 (Good) + +-=# Chain optimization cycle 33 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9863e-02 4.9930e-02 5.0000e-02 5.0000e-02 5.0000e-02... 2.7737e+00 2.9010e+00 3.2245e+00 3.2534e+00 4.4199e+00 +Hessian Eigenvalues (Plain) :-2.6447e+01 2.7229e-11 4.9803e-02 4.9953e-02 4.9995e-02... 2.2010e+00 2.5626e+00 3.1034e+00 3.2381e+00 3.4002e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- <---- <----  (min) ---->  (min) +Energies (kcal/mol) : 9.599 18.120 35.188 61.052 67.791 41.318 1.443 0.001 0.000 0.002 0.839 +Spacing (Ang) : 0.272 0.162 0.219 0.129 0.230 0.284 0.252 0.194 0.183 0.149 +Gradients (eV/Ang) : 1.440 0.060 0.136 0.030 0.159 0.152 0.324 0.071 0.001 0.126 2.000 +Straightness : 1.000 0.678 0.970 0.911 0.960 0.940 0.220 0.939 0.978 0.997 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.1176 0.3239 2.0741 0.0028 0.0064 0.0063 (+) -0.05 (Poor) + +-=# Chain optimization cycle 34 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9647e-02 4.9933e-02 5.0000e-02 5.0000e-02 5.0005e-02... 2.8561e+00 3.0453e+00 3.1937e+00 3.3139e+00 4.0611e+00 +Hessian Eigenvalues (Plain) : 2.7581e-12 4.9804e-02 4.9971e-02 4.9997e-02 4.9999e-02... 2.5337e+00 2.9957e+00 3.2518e+00 3.4105e+00 7.9191e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ---->  ----> (^_^)  <---- <----  <----  (min) ---->  (min) +Energies (kcal/mol) : 9.599 18.119 35.184 61.046 67.796 41.316 1.429 0.000 0.000 0.002 0.839 +Spacing (Ang) : 0.273 0.162 0.219 0.127 0.233 0.284 0.254 0.194 0.183 0.149 +Gradients (eV/Ang) : 1.440 0.223 0.063 0.020 0.033 0.016 0.270 0.021 0.001 0.136 2.000 +Straightness : 1.000 0.668 0.973 0.912 0.957 0.944 0.209 0.939 0.978 0.997 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.0868 0.2695 2.0772 -0.0020 0.0030 0.0031 (-) 0.52 (Good) + +-=# Chain optimization cycle 35 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9831e-02 4.9936e-02 5.0000e-02 5.0001e-02 5.0006e-02... 2.8467e+00 3.1292e+00 3.1862e+00 3.3287e+00 4.0225e+00 +Hessian Eigenvalues (Plain) : 1.5625e-12 4.9804e-02 4.9985e-02 4.9997e-02 4.9999e-02... 2.5593e+00 3.0789e+00 3.2469e+00 3.4367e+00 3.9070e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^)  <---- <----  <----  (min) ---->  (min) +Energies (kcal/mol) : 9.599 18.104 35.177 61.046 67.805 41.316 1.397 0.000 0.000 0.007 0.839 +Spacing (Ang) : 0.274 0.162 0.219 0.122 0.238 0.284 0.259 0.194 0.183 0.149 +Gradients (eV/Ang) : 1.440 0.295 0.199 0.039 0.285 0.011 0.132 0.021 0.001 0.257 2.000 +Straightness : 1.000 0.651 0.974 0.917 0.951 0.945 0.190 0.940 0.977 0.997 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.1378 0.2947 2.0831 -0.0034 0.0049 0.0045 (+) 0.53 (Good) + +-=# Chain optimization cycle 36 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9716e-02 4.9935e-02 5.0000e-02 5.0001e-02 5.0005e-02... 2.8478e+00 3.0743e+00 3.1876e+00 3.4154e+00 3.8787e+00 +Hessian Eigenvalues (Plain) : 7.9573e-13 4.9804e-02 4.9978e-02 4.9996e-02 4.9999e-02... 2.5602e+00 3.0853e+00 3.2606e+00 3.4332e+00 3.5845e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ---->  ----> (^_^) <---- <----  <----  (min) ---->  (min) +Energies (kcal/mol) : 9.599 18.082 35.171 61.041 67.804 41.316 1.391 0.000 0.000 0.001 0.839 +Spacing (Ang) : 0.275 0.162 0.219 0.123 0.237 0.284 0.260 0.194 0.183 0.149 +Gradients (eV/Ang) : 1.440 0.061 0.061 0.020 0.264 0.037 0.053 0.021 0.001 0.097 2.000 +Straightness : 1.000 0.645 0.973 0.911 0.959 0.943 0.184 0.940 0.978 0.997 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.0684 0.2642 2.0849 -0.0043 0.0026 0.0063 (+) 1.01 (Good) + +-=# Chain optimization cycle 37 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9768e-02 4.9937e-02 5.0000e-02 5.0001e-02 5.0007e-02... 2.6144e+00 3.0281e+00 3.1679e+00 3.3240e+00 3.8665e+00 +Hessian Eigenvalues (Plain) : 7.8045e-13 4.9805e-02 4.9978e-02 4.9996e-02 5.0000e-02... 2.5576e+00 2.6837e+00 3.1412e+00 3.3056e+00 3.4452e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- <----  <----  (min) ---->  (min) +Energies (kcal/mol) : 9.599 18.070 35.177 61.041 67.801 41.291 1.388 0.000 0.000 0.007 0.839 +Spacing (Ang) : 0.275 0.162 0.219 0.125 0.235 0.284 0.261 0.194 0.183 0.149 +Gradients (eV/Ang) : 1.440 0.179 0.202 0.034 0.151 0.097 0.053 0.021 0.001 0.264 2.000 +Straightness : 1.000 0.645 0.972 0.914 0.955 0.946 0.178 0.940 0.978 0.997 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.1113 0.2642 2.0872 -0.0027 0.0029 0.0089 (+) 0.49 (Okay) + +-=# Chain optimization cycle 38 #=- +Time since last ComputeChain: 0.007 s +Hessian Eigenvalues (Working) : 4.9746e-02 4.9936e-02 5.0000e-02 5.0002e-02 5.0012e-02... 2.7408e+00 3.0192e+00 3.3008e+00 3.4373e+00 3.7976e+00 +Hessian Eigenvalues (Plain) : 7.6714e-13 4.9801e-02 4.9973e-02 4.9997e-02 4.9999e-02... 2.5631e+00 2.7814e+00 3.2805e+00 3.3638e+00 3.5432e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min)  ---->  ----> ----> (^_^)  <---- <----  <----  (min)  ---->  (min) +Energies (kcal/mol) : 9.599 18.063 35.165 61.035 67.797 41.295 1.383 0.000 0.000 0.000 0.839 +Spacing (Ang) : 0.275 0.162 0.219 0.125 0.235 0.284 0.263 0.194 0.182 0.149 +Gradients (eV/Ang) : 1.440 0.019 0.011 0.025 0.030 0.022 0.048 0.021 0.001 0.018 2.000 +Straightness : 1.000 0.642 0.973 0.911 0.956 0.947 0.172 0.940 0.978 0.997 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.0216 0.0479 2.0882 -0.0034 0.0015 0.0089 (=) 1.61 (Good) +--== Optimization Converged. ==-- + + #==========================================================================# + #| If this code has benefited your research, please support us by citing: |# + #| |# + #| Wang, L.-P.; Song, C.C. (2016) "Geometry optimization made simple with |# + #| translation and rotation coordinates", J. Chem, Phys. 144, 214108. |# + #| http://dx.doi.org/10.1063/1.4952956 |# + #==========================================================================# + Time elapsed since start of OptimizeChain: 237.830 seconds diff --git a/examples/1-simple-examples/hcn_hnc_neb/gaussian/output.2024-11-13/start.tmp.tar.gz b/examples/1-simple-examples/hcn_hnc_neb/gaussian/output.2024-11-13/start.tmp.tar.gz new file mode 100644 index 00000000..7c745289 Binary files /dev/null and b/examples/1-simple-examples/hcn_hnc_neb/gaussian/output.2024-11-13/start.tmp.tar.gz differ diff --git a/examples/1-simple-examples/hcn_hnc_neb/gaussian/output.2024-11-13/start.tsClimb.xyz b/examples/1-simple-examples/hcn_hnc_neb/gaussian/output.2024-11-13/start.tsClimb.xyz new file mode 100644 index 00000000..17318a6a --- /dev/null +++ b/examples/1-simple-examples/hcn_hnc_neb/gaussian/output.2024-11-13/start.tsClimb.xyz @@ -0,0 +1,5 @@ +3 +Climbing Image - Chain 38 Image 4 Energy -92.2460428460 (+67.797 kcal/mol) RMSGrad 0.030 eV/Ang +C -0.0376459548 -0.6460729033 0.0000000000 +N -0.6838786282 0.3448927113 -0.0000000000 +H 0.7215245831 0.3011801921 0.0000000000 diff --git a/examples/1-simple-examples/hcn_hnc_neb/gaussian/start.gjf b/examples/1-simple-examples/hcn_hnc_neb/gaussian/start.gjf new file mode 100644 index 00000000..9b75bd24 --- /dev/null +++ b/examples/1-simple-examples/hcn_hnc_neb/gaussian/start.gjf @@ -0,0 +1,10 @@ +%Mem=4GB +# hf/3-21g Force=NoStep SCF=(XQC, VeryTightLinEq) + +Downloaded from PubChem + +0 1 +C -0.1088783634 -0.6365101639 0.0043221742 +N -0.6393457902 0.4205365638 0.0052498438 +H 0.7532976101 0.2173493463 -0.0090384631 + diff --git a/examples/1-simple-examples/hcn_hnc_neb/psi4/output.2024-11-13/psi4.log b/examples/1-simple-examples/hcn_hnc_neb/psi4/output.2024-11-13/psi4.log new file mode 100644 index 00000000..5d9b6c2d --- /dev/null +++ b/examples/1-simple-examples/hcn_hnc_neb/psi4/output.2024-11-13/psi4.log @@ -0,0 +1,499 @@ +geometric-neb called with the following command line: +/home/heepark/miniconda3/envs/geometric/bin/geometric-neb psi4.in HCN.xyz --engine psi4 --nt 4 --images 11 --nebk 0.2 + + ())))))))))))))))/ + ())))))))))))))))))))))))), + *))))))))))))))))))))))))))))))))) + #, ()))))))))/ .)))))))))), + #%%%%, ()))))) .))))))))* + *%%%%%%, )) .. ,))))))). + *%%%%%%, ***************/. .))))))) + #%%/ (%%%%%%, /*********************. ))))))) + .%%%%%%# *%%%%%%, *******/, **********, .)))))) + .%%%%%%/ *%%%%%%, ** ******** .)))))) + ## .%%%%%%/ (%%%%%%, ,****** /))))) + %%%%%% .%%%%%%# *%%%%%%, ,/////. ****** )))))) + #% %% .%%%%%%/ *%%%%%%, ////////, *****/ ,))))) + #%% %%% %%%# .%%%%%%/ (%%%%%%, ///////. /***** ))))). + #%%%%. %%%%%# /%%%%%%* #%%%%%% /////) ****** ))))), + #%%%%##% %%%# .%%%%%%/ (%%%%%%, ///////. /***** ))))). + ## %%% .%%%%%%/ *%%%%%%, ////////. *****/ ,))))) + #%%%%# /%%%%%%/ (%%%%%% /)/)// ****** )))))) + ## .%%%%%%/ (%%%%%%, ******* )))))) + .%%%%%%/ *%%%%%%, **. /******* .)))))) + *%%%%%%/ (%%%%%% ********/*..,*/********* *)))))) + #%%/ (%%%%%%, *********************/ ))))))) + *%%%%%%, ,**************/ ,))))))/ + (%%%%%% () )))))))) + #%%%%, ()))))) ,)))))))), + #, ()))))))))) ,)))))))))). + ()))))))))))))))))))))))))))))))/ + ())))))))))))))))))))))))). + ())))))))))))))), + +-=#  geomeTRIC started. Version: 1.0.1+242.gb4edfb2.dirty  #=- +Current date and time: 2024-11-13 10:35:40 +Psi4 engine selected. Expecting Psi4 input for gradient calculation. + +Nudged Elastic Band calculation will be performed. +Input coordinates have 50 frames. The following will be used to initialize NEB images: +0, 5, 10, 15, 20, 24, 29, 34, 39, 44, 49 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-1 +Creating artificial bond to isolated atom: 3-1 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-1 +Creating artificial bond to isolated atom: 3-1 +Aligning images +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-1 +Creating artificial bond to isolated atom: 3-1 +Optimizing the input chain +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-1 +Creating artificial bond to isolated atom: 3-1 +Evening out spacings: Deleted image 4 and added a new image between 9 and 10 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +Spacing (Ang) Old : 0.123 0.124 0.125 0.128 0.105 0.139 0.156 0.191 0.246 0.296 + New : 0.123 0.124 0.125 0.231 0.139 0.156 0.191 0.246 0.148 0.148 + +-=# Chain optimization cycle 0 #=- +Spring Force: 0.20 kcal/mol/Ang^2 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- <---- <----  (min) +Energies (kcal/mol) : 14.670 18.708 35.307 61.531 92.279 84.739 59.372 27.976 6.356 5.850 0.000 +Spacing (Ang) : 0.123 0.124 0.125 0.231 0.139 0.156 0.191 0.246 0.148 0.148 +Gradients (eV/Ang) : 0.927 2.527 4.524 4.959 5.062 4.151 4.019 3.847 2.217 6.576 1.246 +Straightness : 1.000 0.982 0.979 0.946 0.920 0.933 0.910 0.899 0.895 1.000 1.000 + +-= Chain Properties =- + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 4.2091 6.5755 1.6322 + +-=# Chain optimization cycle 1 #=- +Time since last ComputeChain: 0.005 s +Hessian Eigenvalues (Working) : 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- (min) (max)  (min) +Energies (kcal/mol) : 14.670 22.255 35.848 57.169 92.989 82.694 52.768 23.170 7.404 45.236 0.000 +Spacing (Ang) : 0.134 0.136 0.141 0.248 0.147 0.175 0.211 0.266 0.177 0.180 +Gradients (eV/Ang) : 0.927 5.161 5.617 5.555 6.108 5.333 5.044 4.986 4.404 14.347 1.246 +Straightness : 1.000 0.955 0.931 0.954 0.873 0.961 0.910 0.868 0.988 0.503 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 6.2840 14.3469 1.8139 2.4937 0.1017 0.1000 (=) -0.24 (Poor) + +-=# Chain optimization cycle 2 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9991e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 1.9782e+00 +Hessian Eigenvalues (Plain) : 4.9988e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 2.0420e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- (min) (max)  (min) +Energies (kcal/mol) : 14.670 17.954 29.698 50.155 84.904 76.295 46.597 17.902 4.129 8.716 0.000 +Spacing (Ang) : 0.131 0.131 0.137 0.241 0.143 0.172 0.209 0.263 0.160 0.161 +Gradients (eV/Ang) : 0.927 1.598 3.717 4.187 4.787 3.797 3.237 2.593 1.316 6.536 1.246 +Straightness : 1.000 0.974 0.932 0.941 0.883 0.960 0.892 0.862 0.987 0.786 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 3.5299 6.5363 1.7488 -7.5626 0.0509 0.0500 (-) 1.14 (Good) + +-=# Chain optimization cycle 3 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9965e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 1.7657e+00 +Hessian Eigenvalues (Plain) : 4.9968e-02 4.9989e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.2383e-01 1.7796e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- (min) (max)  (min) +Energies (kcal/mol) : 14.670 18.442 29.426 44.264 77.192 69.080 39.527 14.164 4.776 4.830 0.000 +Spacing (Ang) : 0.132 0.124 0.128 0.219 0.138 0.166 0.215 0.267 0.175 0.138 +Gradients (eV/Ang) : 0.927 2.421 5.129 4.488 6.163 3.873 2.115 1.338 3.499 6.242 1.246 +Straightness : 1.000 0.863 0.993 0.891 0.961 0.942 0.829 0.864 0.816 0.989 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 3.9185 6.2416 1.7027 -3.1503 0.0750 0.0707 (+) 0.47 (Okay) + +-=# Chain optimization cycle 4 #=- +Time since last ComputeChain: 0.005 s +Hessian Eigenvalues (Working) : 4.9914e-02 4.9998e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 1.1104e+00 2.4187e+00 +Hessian Eigenvalues (Plain) : 4.9921e-02 4.9991e-02 4.9996e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.1478e-01 1.1136e+00 2.4448e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- <---- <----  (min) +Energies (kcal/mol) : 14.670 18.939 25.987 40.167 68.537 64.475 37.574 13.315 4.320 0.429 0.000 +Spacing (Ang) : 0.127 0.130 0.139 0.222 0.140 0.173 0.224 0.273 0.172 0.133 +Gradients (eV/Ang) : 0.927 3.453 0.769 0.940 1.918 1.863 1.520 1.907 4.032 0.945 1.246 +Straightness : 1.000 0.938 0.928 0.913 0.921 0.958 0.826 0.815 0.935 0.969 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 1.9274 4.0323 1.7333 -2.5413 0.0369 0.0707 (=) 1.02 (Good) + +-=# Chain optimization cycle 5 #=- +Time since last ComputeChain: 0.008 s +Hessian Eigenvalues (Working) : 4.9928e-02 4.9997e-02 4.9998e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0055e-01 1.5697e+00 2.6046e+00 +Hessian Eigenvalues (Plain) : 4.9905e-02 4.9966e-02 4.9996e-02 4.9997e-02 5.0000e-02... 5.0000e-01 5.1377e-01 5.3291e-01 1.5729e+00 2.6989e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- <---- <----  (min) +Energies (kcal/mol) : 14.670 19.041 26.498 43.680 63.791 61.773 37.332 11.051 5.099 2.388 0.000 +Spacing (Ang) : 0.123 0.140 0.162 0.224 0.142 0.190 0.251 0.304 0.185 0.140 +Gradients (eV/Ang) : 0.927 3.516 1.834 3.669 3.344 2.904 2.730 2.684 5.028 2.905 1.246 +Straightness : 1.000 0.853 0.992 0.854 0.921 0.948 0.826 0.796 0.870 0.856 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 3.1794 5.0283 1.8622 -0.2793 0.0722 0.1000 (+) 0.13 (Okay) + +-=# Chain optimization cycle 6 #=- +Time since last ComputeChain: 0.008 s +Hessian Eigenvalues (Working) : 4.9958e-02 4.9973e-02 4.9999e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0021e-01 1.0804e+00 2.0082e+00 2.7725e+00 +Hessian Eigenvalues (Plain) : 4.9918e-02 4.9953e-02 4.9988e-02 4.9997e-02 4.9999e-02... 5.0470e-01 5.1669e-01 1.0914e+00 2.1288e+00 2.7841e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> ----> (max) <---- <---- (min) (max)  (min) +Energies (kcal/mol) : 14.670 17.258 26.724 40.976 60.618 60.918 35.548 7.807 0.597 6.373 0.000 +Spacing (Ang) : 0.113 0.151 0.157 0.222 0.145 0.198 0.262 0.327 0.184 0.142 +Gradients (eV/Ang) : 0.927 1.916 2.660 1.255 1.742 1.173 0.994 1.039 0.897 5.482 1.246 +Straightness : 1.000 0.842 0.968 0.901 0.858 0.924 0.818 0.721 0.959 0.784 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 1.9065 5.4822 1.8992 -1.2573 0.0595 0.1000 (=) 0.80 (Good) + +-=# Chain optimization cycle 7 #=- +Time since last ComputeChain: 0.005 s +Hessian Eigenvalues (Working) : 4.9961e-02 4.9975e-02 4.9999e-02 5.0000e-02 5.0000e-02... 5.0016e-01 5.2017e-01 1.5944e+00 1.9373e+00 2.6609e+00 +Hessian Eigenvalues (Plain) : 4.9920e-02 4.9958e-02 4.9978e-02 4.9994e-02 4.9998e-02... 5.1669e-01 5.8159e-01 1.5916e+00 1.9823e+00 2.7834e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> ----> (max) <---- <---- (min) (max)  (min) +Energies (kcal/mol) : 14.670 17.838 27.258 42.151 60.139 60.517 35.016 7.376 1.045 1.725 0.000 +Spacing (Ang) : 0.102 0.161 0.153 0.224 0.146 0.193 0.265 0.340 0.179 0.127 +Gradients (eV/Ang) : 0.927 3.417 3.223 3.896 1.215 1.793 1.092 1.743 2.442 3.870 1.246 +Straightness : 1.000 0.927 0.796 0.984 0.755 0.956 0.811 0.648 0.890 0.998 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 2.5213 3.8958 1.8900 -0.3411 0.0565 0.1130 (+) 0.23 (Okay) + +-=# Chain optimization cycle 8 #=- +Time since last ComputeChain: 0.008 s +Hessian Eigenvalues (Working) : 4.9959e-02 4.9990e-02 4.9997e-02 5.0000e-02 5.0000e-02... 5.0038e-01 8.9798e-01 1.7352e+00 2.4923e+00 2.6806e+00 +Hessian Eigenvalues (Plain) : 4.9900e-02 4.9958e-02 4.9973e-02 4.9996e-02 4.9998e-02... 5.1622e-01 8.9557e-01 1.7969e+00 2.5011e+00 2.7894e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- (min) (max)  (min) +Energies (kcal/mol) : 14.670 16.203 24.867 40.883 60.062 59.994 34.793 8.378 0.204 0.607 0.000 +Spacing (Ang) : 0.097 0.149 0.166 0.227 0.146 0.193 0.268 0.339 0.178 0.127 +Gradients (eV/Ang) : 0.927 0.373 1.875 2.624 1.190 0.819 0.810 4.192 0.578 2.312 1.246 +Straightness : 1.000 0.909 0.988 0.876 0.814 0.960 0.809 0.682 0.884 0.997 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 1.6414 4.1917 1.8917 -0.6432 0.0338 0.1024 (=) 0.70 (Good) + +-=# Chain optimization cycle 9 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9958e-02 4.9988e-02 4.9996e-02 4.9999e-02 5.0000e-02... 5.1033e-01 1.4818e+00 1.7160e+00 2.3376e+00 2.6637e+00 +Hessian Eigenvalues (Plain) : 4.9878e-02 4.9953e-02 4.9980e-02 4.9995e-02 4.9998e-02... 5.6035e-01 1.4667e+00 1.7633e+00 2.4210e+00 2.7682e+00 +Evening out spacings: Deleted image 1 and added a new image between 7 and 8 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +Spacing (Ang) Old : 0.093 0.147 0.170 0.227 0.147 0.196 0.280 0.368 0.180 0.135 + New : 0.233 0.170 0.227 0.147 0.196 0.280 0.184 0.184 0.180 0.135 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- (min) (max)  (min) +Energies (kcal/mol) : 14.670 23.784 39.364 59.636 60.028 34.717 9.383 2.868 0.421 2.716 0.000 +Spacing (Ang) : 0.233 0.170 0.227 0.147 0.196 0.280 0.184 0.184 0.180 0.135 +Gradients (eV/Ang) : 0.927 1.067 1.511 0.259 0.491 1.326 5.234 1.707 1.858 3.949 1.246 +Straightness : 1.000 0.934 0.898 0.845 0.965 0.820 0.593 1.000 0.943 0.879 1.000 +Respaced images - skipping trust radius update + +@ GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 1.9335 5.2342 1.9359 + +-=# Chain optimization cycle 10 #=- +Time since last ComputeChain: 0.004 s +Hessian Eigenvalues (Working) : 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) (min) (max) (min) ----> (max)  (min) +Energies (kcal/mol) : 14.670 24.885 40.856 59.578 60.239 36.409 67.923 3.060 7.920 36.528 0.000 +Spacing (Ang) : 0.239 0.165 0.227 0.148 0.195 0.287 0.186 0.192 0.173 0.138 +Gradients (eV/Ang) : 0.927 3.014 3.910 0.258 1.343 4.821 30.356 3.108 8.696 21.606 1.246 +Straightness : 1.000 0.815 0.977 0.783 0.962 0.769 0.614 0.642 0.940 0.876 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 8.5680 30.3558 1.9495 9.4984 0.0983 0.0973 (+) -2.69 (Reject) +Reducing trust radius to 4.9e-02 and rejecting step + +-=# Chain optimization cycle 11 #=- +Time since last ComputeChain: 0.005 s +Hessian Eigenvalues (Working) : 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- (min) (max)  (min) +Energies (kcal/mol) : 14.670 23.717 38.949 59.600 60.001 34.535 11.345 2.074 0.988 3.912 0.000 +Spacing (Ang) : 0.236 0.167 0.227 0.147 0.195 0.281 0.178 0.185 0.175 0.131 +Gradients (eV/Ang) : 0.927 1.277 1.075 0.193 0.416 1.390 7.973 1.751 2.999 5.906 1.246 +Straightness : 1.000 0.888 0.956 0.817 0.965 0.796 0.676 0.899 0.942 0.952 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 2.5533 7.9728 1.9214 0.2003 0.0499 0.0486 (-) -0.08 (Poor) + +-=# Chain optimization cycle 12 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9997e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 2.7075e+00 +Hessian Eigenvalues (Plain) : 4.9976e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 2.7931e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- (min) ---->  (min) +Energies (kcal/mol) : 14.744 23.505 38.866 59.658 60.052 34.322 4.479 1.513 0.000 0.032 0.074 +Spacing (Ang) : 0.235 0.167 0.226 0.147 0.195 0.285 0.183 0.185 0.174 0.131 +Gradients (eV/Ang) : 0.927 0.629 0.755 0.139 0.263 0.515 0.705 0.729 0.356 0.707 1.246 +Straightness : 1.000 0.901 0.948 0.824 0.966 0.811 0.650 0.969 0.950 0.965 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.5331 0.7548 1.9290 -1.2149 0.0245 0.0243 (-) 1.58 (Good) + +-=# Chain optimization cycle 13 #=- +Time since last ComputeChain: 0.005 s +Hessian Eigenvalues (Working) : 4.9985e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0166e-01 3.1653e+00 +Hessian Eigenvalues (Plain) : 4.9966e-02 4.9984e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.1564e-01 3.1891e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- (min) ---->  (min) +Energies (kcal/mol) : 14.763 23.691 39.415 59.654 60.149 34.621 4.205 1.174 0.000 0.006 0.093 +Spacing (Ang) : 0.231 0.175 0.225 0.148 0.196 0.290 0.191 0.184 0.175 0.131 +Gradients (eV/Ang) : 0.927 1.939 1.878 0.154 0.727 1.492 1.404 1.377 0.497 0.839 1.246 +Straightness : 1.000 0.943 0.879 0.869 0.964 0.797 0.658 0.963 0.956 0.979 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 1.1452 1.9390 1.9450 0.0293 0.0157 0.0344 (+) -0.18 (Poor) + +-=# Chain optimization cycle 14 #=- +Time since last ComputeChain: 0.005 s +Hessian Eigenvalues (Working) : 4.9932e-02 4.9997e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0004e-01 2.2812e+00 3.1424e+00 +Hessian Eigenvalues (Plain) : 4.9930e-02 4.9974e-02 4.9991e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.1015e-01 2.2699e+00 3.1847e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.838 23.149 38.865 59.723 60.136 34.327 3.912 0.877 0.034 0.000 0.168 +Spacing (Ang) : 0.233 0.173 0.225 0.148 0.196 0.289 0.195 0.185 0.174 0.131 +Gradients (eV/Ang) : 0.927 0.385 0.955 0.041 0.286 0.410 0.593 0.466 0.147 0.231 1.246 +Straightness : 1.000 0.920 0.916 0.862 0.966 0.813 0.651 0.952 0.962 0.985 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.3906 0.9553 1.9486 -0.2335 0.0077 0.0079 (-) 1.32 (Good) + +-=# Chain optimization cycle 15 #=- +Time since last ComputeChain: 0.005 s +Hessian Eigenvalues (Working) : 4.9955e-02 4.9997e-02 4.9999e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0101e-01 2.4643e+00 3.1982e+00 +Hessian Eigenvalues (Plain) : 4.9942e-02 4.9974e-02 4.9997e-02 4.9999e-02 5.0000e-02... 5.0000e-01 5.0895e-01 5.2269e-01 2.4766e+00 3.2437e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.816 22.999 38.785 59.700 60.113 34.276 3.599 0.674 0.008 0.000 0.147 +Spacing (Ang) : 0.233 0.170 0.225 0.148 0.195 0.289 0.200 0.186 0.175 0.131 +Gradients (eV/Ang) : 0.927 0.334 1.051 0.043 0.303 0.346 0.462 0.705 0.324 0.544 1.246 +Straightness : 1.000 0.898 0.947 0.846 0.971 0.820 0.632 0.955 0.965 0.981 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.4569 1.0511 1.9525 -0.0613 0.0110 0.0111 (+) 0.56 (Good) + +-=# Chain optimization cycle 16 #=- +Time since last ComputeChain: 0.005 s +Hessian Eigenvalues (Working) : 4.9875e-02 4.9996e-02 4.9999e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0038e-01 2.1231e+00 2.3323e+00 3.1446e+00 +Hessian Eigenvalues (Plain) : 4.9885e-02 4.9965e-02 4.9975e-02 4.9997e-02 4.9999e-02... 5.0550e-01 5.0841e-01 2.1817e+00 2.3621e+00 3.1931e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.855 22.764 38.537 59.735 60.133 34.256 3.157 0.356 0.013 0.000 0.186 +Spacing (Ang) : 0.234 0.172 0.225 0.148 0.195 0.293 0.212 0.188 0.174 0.132 +Gradients (eV/Ang) : 0.927 0.297 0.490 0.033 0.126 0.069 0.605 0.559 0.150 0.212 1.246 +Straightness : 1.000 0.893 0.942 0.861 0.972 0.831 0.613 0.937 0.974 0.983 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.2824 0.6051 1.9737 -0.1409 0.0156 0.0157 (+) 1.15 (Good) + +-=# Chain optimization cycle 17 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9634e-02 4.9997e-02 4.9999e-02 5.0000e-02 5.0000e-02... 5.0032e-01 6.1195e-01 2.0189e+00 2.9294e+00 3.4676e+00 +Hessian Eigenvalues (Plain) : 4.9036e-02 4.9966e-02 4.9993e-02 4.9998e-02 4.9999e-02... 5.0736e-01 6.1813e-01 1.9831e+00 2.9521e+00 3.6890e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.863 22.602 38.461 59.737 60.130 34.262 2.488 0.085 0.002 0.000 0.193 +Spacing (Ang) : 0.237 0.177 0.226 0.148 0.196 0.296 0.228 0.191 0.175 0.132 +Gradients (eV/Ang) : 0.927 1.315 0.909 0.070 0.131 0.727 0.342 0.377 0.085 0.105 1.246 +Straightness : 1.000 0.867 0.934 0.881 0.968 0.855 0.567 0.922 0.978 0.982 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.4512 1.3149 2.0055 -0.1133 0.0221 0.0222 (+) 0.71 (Good) + +-=# Chain optimization cycle 18 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.7317e-02 4.9994e-02 4.9999e-02 5.0000e-02 5.0000e-02... 5.0211e-01 1.9036e+00 2.1959e+00 2.9302e+00 3.2006e+00 +Hessian Eigenvalues (Plain) : 4.0857e-02 4.9966e-02 4.9984e-02 4.9996e-02 4.9999e-02... 5.1982e-01 1.8518e+00 2.2727e+00 2.9430e+00 3.2558e+00 +--== Images set to Climbing Mode: 4 ==-- +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.862 21.711 38.038 59.725 60.109 34.071 1.684 0.070 0.000 0.000 0.192 +Spacing (Ang) : 0.239 0.180 0.228 0.149 0.196 0.304 0.250 0.197 0.174 0.133 +Gradients (eV/Ang) : 0.927 0.266 0.474 0.073 1.034 0.239 0.244 0.455 0.071 0.096 1.246 +Straightness : 1.000 0.824 0.938 0.885 0.975 0.866 0.514 0.887 0.982 0.984 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.3280 1.0338 2.0512 -0.2128 0.0315 0.0315 (+) 1.05 (Good) + +-=# Chain optimization cycle 19 #=- +Time since last ComputeChain: 0.005 s +Hessian Eigenvalues (Working) : 3.4134e-02 4.9988e-02 4.9999e-02 5.0000e-02 5.0000e-02... 6.2215e-01 1.8498e+00 2.5015e+00 3.0095e+00 3.2547e+00 +Hessian Eigenvalues (Plain) : 3.5372e-02 4.9955e-02 4.9992e-02 4.9995e-02 4.9998e-02... 5.3226e-01 1.8177e+00 2.3171e+00 2.9934e+00 3.3240e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- <---- <---- (min) ---->  (min) +Energies (kcal/mol) : 14.806 21.185 37.588 59.746 61.532 33.778 0.774 0.440 0.000 0.024 0.136 +Spacing (Ang) : 0.247 0.185 0.233 0.123 0.224 0.315 0.283 0.204 0.174 0.135 +Gradients (eV/Ang) : 0.927 1.592 0.566 0.257 0.702 1.060 0.208 0.593 0.422 0.780 1.246 +Straightness : 1.000 0.725 0.953 0.889 0.979 0.884 0.408 0.857 0.978 0.983 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.6867 1.5921 2.1217 0.0156 0.0443 0.0445 (+) 0.13 (Okay) + +-=# Chain optimization cycle 20 #=- +Time since last ComputeChain: 0.008 s +Hessian Eigenvalues (Working) : 4.6491e-02 4.9984e-02 4.9999e-02 5.0000e-02 5.0003e-02... 6.9489e-01 1.8884e+00 2.7619e+00 3.1491e+00 3.4072e+00 +Hessian Eigenvalues (Plain) : 1.8155e-02 4.9717e-02 4.9962e-02 4.9995e-02 4.9998e-02... 6.9100e-01 1.9132e+00 2.8153e+00 3.2233e+00 3.9755e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- (min) (max) (min) ---->  (min) +Energies (kcal/mol) : 14.814 20.710 37.471 59.800 62.029 33.378 0.735 0.744 0.000 0.071 0.144 +Spacing (Ang) : 0.251 0.186 0.236 0.109 0.239 0.314 0.291 0.203 0.175 0.135 +Gradients (eV/Ang) : 0.927 0.605 0.578 0.304 0.471 0.625 0.982 1.607 0.329 0.925 1.246 +Straightness : 1.000 0.680 0.965 0.889 0.975 0.897 0.362 0.871 0.975 0.975 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.7140 1.6072 2.1397 -0.0181 0.0136 0.0445 (=) -0.08 (Poor) + +-=# Chain optimization cycle 21 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.8975e-02 4.9986e-02 4.9998e-02 4.9999e-02 5.0001e-02... 1.4954e+00 1.8826e+00 2.4941e+00 2.9057e+00 3.2445e+00 +Hessian Eigenvalues (Plain) : 1.6763e-02 4.9485e-02 4.9965e-02 4.9994e-02 4.9998e-02... 1.3127e+00 1.9144e+00 2.7834e+00 2.9526e+00 3.4271e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.853 20.700 37.447 59.831 62.157 33.311 0.655 0.375 0.022 0.000 0.183 +Spacing (Ang) : 0.252 0.186 0.236 0.106 0.242 0.313 0.292 0.201 0.175 0.135 +Gradients (eV/Ang) : 0.927 0.153 0.158 0.204 0.411 0.136 0.203 0.310 0.129 0.208 1.246 +Straightness : 1.000 0.674 0.965 0.896 0.971 0.906 0.335 0.886 0.974 0.979 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.2126 0.4112 2.1383 -0.0717 0.0068 0.0068 (-) 1.40 (Good) + +-=# Chain optimization cycle 22 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.8975e-02 4.9988e-02 4.9999e-02 4.9999e-02 5.0002e-02... 1.8669e+00 2.2124e+00 2.5809e+00 2.9211e+00 3.1575e+00 +Hessian Eigenvalues (Plain) : 1.6538e-02 4.9454e-02 4.9966e-02 4.9995e-02 4.9997e-02... 1.8525e+00 2.0683e+00 2.6222e+00 2.9608e+00 3.2848e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.858 20.692 37.437 59.854 62.380 33.218 0.660 0.244 0.014 0.000 0.188 +Spacing (Ang) : 0.253 0.186 0.236 0.096 0.253 0.311 0.293 0.198 0.175 0.135 +Gradients (eV/Ang) : 0.927 0.062 0.068 0.226 0.296 0.161 0.113 0.283 0.109 0.155 1.246 +Straightness : 1.000 0.662 0.964 0.906 0.966 0.909 0.302 0.906 0.974 0.980 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.1636 0.2956 2.1364 -0.0042 0.0099 0.0096 (+) 0.46 (Okay) + +-=# Chain optimization cycle 23 #=- +Time since last ComputeChain: 0.009 s +Hessian Eigenvalues (Working) : 4.8975e-02 4.9914e-02 4.9998e-02 5.0000e-02 5.0004e-02... 1.8738e+00 2.2058e+00 2.6324e+00 2.9661e+00 3.1056e+00 +Hessian Eigenvalues (Plain) : 2.0540e-03 3.4332e-02 4.9973e-02 4.9990e-02 4.9996e-02... 1.8526e+00 2.3357e+00 2.7933e+00 3.1369e+00 5.3002e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.862 20.690 37.432 59.871 62.498 33.159 0.658 0.138 0.007 0.000 0.192 +Spacing (Ang) : 0.255 0.186 0.237 0.087 0.262 0.310 0.296 0.195 0.175 0.135 +Gradients (eV/Ang) : 0.927 0.047 0.091 0.278 0.189 0.178 0.124 0.331 0.063 0.117 1.246 +Straightness : 1.000 0.644 0.971 0.905 0.965 0.913 0.269 0.920 0.976 0.982 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.1577 0.3314 2.1381 -0.0067 0.0095 0.0096 (=) 0.09 (Okay) + +-=# Chain optimization cycle 24 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.8973e-02 4.9986e-02 4.9999e-02 5.0000e-02 5.0003e-02... 1.8781e+00 2.2223e+00 2.7332e+00 2.8375e+00 3.0604e+00 +Hessian Eigenvalues (Plain) : 5.8965e-04 4.0067e-02 4.9976e-02 4.9988e-02 4.9996e-02... 1.8526e+00 2.2980e+00 2.8226e+00 3.0906e+00 3.7376e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ---->  (^_^) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.864 20.715 37.438 59.864 62.527 33.109 0.660 0.043 0.002 0.000 0.194 +Spacing (Ang) : 0.256 0.186 0.237 0.079 0.270 0.309 0.299 0.193 0.175 0.135 +Gradients (eV/Ang) : 0.927 0.147 0.093 0.040 0.011 0.244 0.065 0.140 0.034 0.047 1.246 +Straightness : 1.000 0.630 0.970 0.911 0.960 0.921 0.232 0.931 0.980 0.981 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.0911 0.2440 2.1385 -0.0109 0.0094 0.0096 (=) 2.81 (Good) + +-=# Chain optimization cycle 25 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.8901e-02 4.9912e-02 4.9999e-02 5.0000e-02 5.0005e-02... 2.0218e+00 2.2505e+00 2.7012e+00 2.9132e+00 3.0604e+00 +Hessian Eigenvalues (Plain) : 2.3715e-04 4.2484e-02 4.9970e-02 4.9988e-02 4.9995e-02... 1.8449e+00 2.2609e+00 2.5501e+00 2.9792e+00 3.2484e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ---->  (^_^) <---- <---- <----  (min) ---->  (min) +Energies (kcal/mol) : 14.865 20.832 37.461 59.902 62.528 33.134 0.699 0.003 0.000 0.002 0.195 +Spacing (Ang) : 0.258 0.185 0.237 0.079 0.270 0.308 0.301 0.190 0.175 0.135 +Gradients (eV/Ang) : 0.927 0.617 0.053 0.491 0.011 0.616 0.194 0.079 0.019 0.110 1.246 +Straightness : 1.000 0.608 0.973 0.913 0.957 0.919 0.192 0.945 0.981 0.980 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.2432 0.6169 2.1374 0.0179 0.0125 0.0136 (+) -3.34 (Reject) +Reducing trust radius to 6.2e-03 and rejecting step + +-=# Chain optimization cycle 26 #=- +Time since last ComputeChain: 0.005 s +Hessian Eigenvalues (Working) : 4.8901e-02 4.9912e-02 4.9999e-02 5.0000e-02 5.0005e-02... 2.0218e+00 2.2505e+00 2.7012e+00 2.9132e+00 3.0604e+00 +Hessian Eigenvalues (Plain) : 2.3715e-04 4.2484e-02 4.9970e-02 4.9988e-02 4.9995e-02... 1.8449e+00 2.2609e+00 2.5501e+00 2.9792e+00 3.2484e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ---->  (^_^) <---- <---- <----  (min) ---->  (min) +Energies (kcal/mol) : 14.864 20.752 37.440 59.880 62.527 33.105 0.667 0.012 0.000 0.000 0.195 +Spacing (Ang) : 0.257 0.185 0.237 0.079 0.270 0.309 0.301 0.192 0.175 0.135 +Gradients (eV/Ang) : 0.927 0.408 0.032 0.320 0.011 0.409 0.142 0.070 0.015 0.063 1.246 +Straightness : 1.000 0.615 0.973 0.914 0.959 0.918 0.210 0.939 0.980 0.981 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.1635 0.4091 2.1395 0.0023 0.0057 0.0062 (-) -0.43 (Poor) + +-=# Chain optimization cycle 27 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9074e-02 4.9985e-02 4.9999e-02 5.0002e-02 5.0008e-02... 2.1959e+00 2.5986e+00 2.7098e+00 2.8652e+00 3.0871e+00 +Hessian Eigenvalues (Plain) : 2.3525e-04 4.3751e-02 4.9965e-02 4.9988e-02 4.9995e-02... 1.9501e+00 2.4749e+00 2.7038e+00 2.9626e+00 3.2447e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ---->  ----> ---->  (^_^) <---- <---- <----  <----  (min)  (min) +Energies (kcal/mol) : 14.865 20.730 37.442 59.860 62.528 33.064 0.669 0.004 0.001 0.000 0.195 +Spacing (Ang) : 0.257 0.185 0.237 0.079 0.271 0.308 0.302 0.191 0.175 0.135 +Gradients (eV/Ang) : 0.927 0.058 0.017 0.029 0.011 0.071 0.075 0.033 0.015 0.025 1.246 +Straightness : 1.000 0.614 0.972 0.909 0.962 0.923 0.194 0.944 0.980 0.981 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.0370 0.0747 2.1390 -0.0083 0.0029 0.0029 (-) 1.55 (Good) + +-=# Chain optimization cycle 28 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9113e-02 4.9989e-02 5.0000e-02 5.0002e-02 5.0008e-02... 2.1829e+00 2.3367e+00 2.7011e+00 2.8648e+00 3.0559e+00 +Hessian Eigenvalues (Plain) : 2.4777e-04 4.4252e-02 4.9969e-02 4.9986e-02 4.9994e-02... 1.9614e+00 2.2935e+00 2.4801e+00 2.9328e+00 3.2025e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ---->  ---->  ---->  (^_^) <---- <----  (min)  (max)  (min)  (min) +Energies (kcal/mol) : 14.865 20.698 37.442 59.857 62.528 33.031 0.637 0.000 0.001 0.000 0.195 +Spacing (Ang) : 0.258 0.186 0.237 0.079 0.271 0.308 0.306 0.190 0.175 0.135 +Gradients (eV/Ang) : 0.927 0.030 0.017 0.015 0.011 0.052 0.055 0.023 0.015 0.025 1.246 +Straightness : 1.000 0.603 0.972 0.911 0.960 0.928 0.168 0.947 0.980 0.981 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.0271 0.0550 2.1443 -0.0093 0.0042 0.0041 (+) 0.89 (Good) + +-=# Chain optimization cycle 29 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 3.3456e-02 4.9982e-02 5.0000e-02 5.0002e-02 5.0008e-02... 2.2221e+00 2.6896e+00 2.7205e+00 2.9326e+00 3.1738e+00 +Hessian Eigenvalues (Plain) : 3.2840e-04 2.4041e-02 4.9919e-02 4.9985e-02 4.9991e-02... 1.9806e+00 2.4669e+00 2.8544e+00 3.1996e+00 3.2536e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ---->  ---->  ---->  (^_^) <---- <----  (min)  (max)  (min)  (min) +Energies (kcal/mol) : 14.865 20.655 37.442 59.857 62.528 32.991 0.594 0.000 0.001 0.000 0.195 +Spacing (Ang) : 0.259 0.186 0.237 0.079 0.271 0.308 0.311 0.190 0.175 0.135 +Gradients (eV/Ang) : 0.927 0.038 0.017 0.015 0.011 0.030 0.044 0.023 0.015 0.025 1.246 +Straightness : 1.000 0.590 0.972 0.911 0.960 0.931 0.142 0.948 0.980 0.981 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.0243 0.0442 2.1520 -0.0114 0.0057 0.0057 (+) 0.95 (Good) +--== Optimization Converged. ==-- + + #==========================================================================# + #| If this code has benefited your research, please support us by citing: |# + #| |# + #| Wang, L.-P.; Song, C.C. (2016) "Geometry optimization made simple with |# + #| translation and rotation coordinates", J. Chem, Phys. 144, 214108. |# + #| http://dx.doi.org/10.1063/1.4952956 |# + #==========================================================================# + Time elapsed since start of OptimizeChain: 325.366 seconds diff --git a/examples/1-simple-examples/hcn_hnc_neb/psi4/output.2024-11-13/psi4.tmp.tar.gz b/examples/1-simple-examples/hcn_hnc_neb/psi4/output.2024-11-13/psi4.tmp.tar.gz new file mode 100644 index 00000000..8b01cc48 Binary files /dev/null and b/examples/1-simple-examples/hcn_hnc_neb/psi4/output.2024-11-13/psi4.tmp.tar.gz differ diff --git a/examples/1-simple-examples/hcn_hnc_neb/psi4/output.2024-11-13/psi4.tsClimb.xyz b/examples/1-simple-examples/hcn_hnc_neb/psi4/output.2024-11-13/psi4.tsClimb.xyz new file mode 100644 index 00000000..d2e55496 --- /dev/null +++ b/examples/1-simple-examples/hcn_hnc_neb/psi4/output.2024-11-13/psi4.tsClimb.xyz @@ -0,0 +1,5 @@ +3 +Climbing Image - Chain 29 Image 4 Energy -93.2928248543 (+62.528 kcal/mol) RMSGrad 0.011 eV/Ang +C -0.0584165344 -0.6833349866 -0.0000000000 +N -0.6436357944 0.3768153136 0.0000000000 +H 0.7020083255 0.3065365521 0.0000000000 diff --git a/examples/1-simple-examples/hcn_hnc_neb/psi4/psi4.tsClimb.xyz b/examples/1-simple-examples/hcn_hnc_neb/psi4/psi4.tsClimb.xyz deleted file mode 100644 index b2ebae93..00000000 --- a/examples/1-simple-examples/hcn_hnc_neb/psi4/psi4.tsClimb.xyz +++ /dev/null @@ -1,5 +0,0 @@ -3 -Climbing Image - Chain 29 Image 4 Energy -93.2928248545 (+62.528 kcal/mol) RMSGrad 0.011 eV/Ang -C -0.0584163619 -0.6833342438 0.0000000000 -N -0.6436367729 0.3768150928 0.0000000000 -H 0.7020091315 0.3065360301 0.0000000000 diff --git a/examples/1-simple-examples/hcn_hnc_neb/qchem/output.2024-11-13/qchem.log b/examples/1-simple-examples/hcn_hnc_neb/qchem/output.2024-11-13/qchem.log new file mode 100644 index 00000000..2fcb5ed7 --- /dev/null +++ b/examples/1-simple-examples/hcn_hnc_neb/qchem/output.2024-11-13/qchem.log @@ -0,0 +1,555 @@ +geometric-neb called with the following command line: +/home/heepark/miniconda3/envs/geometric/bin/geometric-neb qchem.in HCN.xyz --engine qchem --nt 4 --images 11 --nebk 0.2 + + ())))))))))))))))/ + ())))))))))))))))))))))))), + *))))))))))))))))))))))))))))))))) + #, ()))))))))/ .)))))))))), + #%%%%, ()))))) .))))))))* + *%%%%%%, )) .. ,))))))). + *%%%%%%, ***************/. .))))))) + #%%/ (%%%%%%, /*********************. ))))))) + .%%%%%%# *%%%%%%, *******/, **********, .)))))) + .%%%%%%/ *%%%%%%, ** ******** .)))))) + ## .%%%%%%/ (%%%%%%, ,****** /))))) + %%%%%% .%%%%%%# *%%%%%%, ,/////. ****** )))))) + #% %% .%%%%%%/ *%%%%%%, ////////, *****/ ,))))) + #%% %%% %%%# .%%%%%%/ (%%%%%%, ///////. /***** ))))). + #%%%%. %%%%%# /%%%%%%* #%%%%%% /////) ****** ))))), + #%%%%##% %%%# .%%%%%%/ (%%%%%%, ///////. /***** ))))). + ## %%% .%%%%%%/ *%%%%%%, ////////. *****/ ,))))) + #%%%%# /%%%%%%/ (%%%%%% /)/)// ****** )))))) + ## .%%%%%%/ (%%%%%%, ******* )))))) + .%%%%%%/ *%%%%%%, **. /******* .)))))) + *%%%%%%/ (%%%%%% ********/*..,*/********* *)))))) + #%%/ (%%%%%%, *********************/ ))))))) + *%%%%%%, ,**************/ ,))))))/ + (%%%%%% () )))))))) + #%%%%, ()))))) ,)))))))), + #, ()))))))))) ,)))))))))). + ()))))))))))))))))))))))))))))))/ + ())))))))))))))))))))))))). + ())))))))))))))), + +-=#  geomeTRIC started. Version: 1.0.1+242.gb4edfb2.dirty  #=- +Current date and time: 2024-11-13 10:47:47 +Q-Chem engine selected. Expecting Q-Chem input for gradient calculation. + +Nudged Elastic Band calculation will be performed. +Input coordinates have 50 frames. The following will be used to initialize NEB images: +0, 5, 10, 15, 20, 24, 29, 34, 39, 44, 49 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-1 +Creating artificial bond to isolated atom: 3-1 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-1 +Creating artificial bond to isolated atom: 3-1 +Aligning images +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-1 +Creating artificial bond to isolated atom: 3-1 +Optimizing the input chain +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-1 +Creating artificial bond to isolated atom: 3-1 +Evening out spacings: Deleted image 4 and added a new image between 9 and 10 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +Spacing (Ang) Old : 0.123 0.124 0.125 0.128 0.105 0.139 0.156 0.191 0.246 0.296 + New : 0.123 0.124 0.125 0.231 0.139 0.156 0.191 0.246 0.148 0.148 + +-=# Chain optimization cycle 0 #=- +Spring Force: 0.20 kcal/mol/Ang^2 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- <---- <----  (min) +Energies (kcal/mol) : 14.677 18.723 35.317 61.546 92.293 84.756 59.386 27.980 6.355 5.857 0.000 +Spacing (Ang) : 0.123 0.124 0.125 0.231 0.139 0.156 0.191 0.246 0.148 0.148 +Gradients (eV/Ang) : 0.923 2.521 4.522 4.956 5.056 4.148 4.018 3.844 2.216 6.578 1.242 +Straightness : 1.000 0.982 0.979 0.946 0.920 0.933 0.910 0.899 0.895 1.000 1.000 + +-= Chain Properties =- + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 4.2066 6.5779 1.6322 + +-=# Chain optimization cycle 1 #=- +Time since last ComputeChain: 0.005 s +Hessian Eigenvalues (Working) : 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- (min) (max)  (min) +Energies (kcal/mol) : 14.677 22.235 35.828 57.154 92.966 82.682 52.762 23.162 7.401 45.233 0.000 +Spacing (Ang) : 0.134 0.136 0.141 0.248 0.146 0.175 0.211 0.266 0.177 0.180 +Gradients (eV/Ang) : 0.923 5.138 5.609 5.548 6.101 5.323 5.035 4.976 4.400 14.346 1.242 +Straightness : 1.000 0.955 0.931 0.954 0.873 0.961 0.909 0.868 0.988 0.502 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 6.2750 14.3464 1.8138 2.4753 0.1017 0.1000 (=) -0.23 (Poor) + +-=# Chain optimization cycle 2 #=- +Time since last ComputeChain: 0.008 s +Hessian Eigenvalues (Working) : 4.9991e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 1.9785e+00 +Hessian Eigenvalues (Plain) : 4.9988e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 2.0422e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- (min) (max)  (min) +Energies (kcal/mol) : 14.677 17.971 29.699 50.157 84.902 76.304 46.605 17.908 4.130 8.725 0.000 +Spacing (Ang) : 0.131 0.131 0.137 0.241 0.143 0.172 0.209 0.263 0.160 0.161 +Gradients (eV/Ang) : 0.923 1.596 3.709 4.177 4.774 3.789 3.235 2.593 1.315 6.532 1.242 +Straightness : 1.000 0.974 0.932 0.941 0.883 0.960 0.892 0.862 0.987 0.786 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 3.5245 6.5321 1.7487 -7.5482 0.0509 0.0500 (-) 1.14 (Good) + +-=# Chain optimization cycle 3 #=- +Time since last ComputeChain: 0.007 s +Hessian Eigenvalues (Working) : 4.9965e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 1.7649e+00 +Hessian Eigenvalues (Plain) : 4.9968e-02 4.9989e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.2387e-01 1.7788e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- (min) (max)  (min) +Energies (kcal/mol) : 14.677 18.446 29.439 44.259 77.157 69.069 39.527 14.167 4.792 4.830 0.000 +Spacing (Ang) : 0.132 0.124 0.128 0.219 0.138 0.166 0.215 0.267 0.175 0.138 +Gradients (eV/Ang) : 0.923 2.403 5.131 4.483 6.144 3.869 2.125 1.349 3.516 6.236 1.242 +Straightness : 1.000 0.864 0.993 0.891 0.960 0.942 0.829 0.864 0.816 0.989 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 3.9174 6.2361 1.7027 -3.1562 0.0750 0.0707 (+) 0.47 (Okay) + +-=# Chain optimization cycle 4 #=- +Time since last ComputeChain: 0.005 s +Hessian Eigenvalues (Working) : 4.9913e-02 4.9998e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 1.1079e+00 2.4202e+00 +Hessian Eigenvalues (Plain) : 4.9921e-02 4.9991e-02 4.9996e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.1482e-01 1.1112e+00 2.4463e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- <---- <----  (min) +Energies (kcal/mol) : 14.677 18.965 26.004 40.172 68.530 64.463 37.564 13.307 4.352 0.439 0.000 +Spacing (Ang) : 0.127 0.130 0.139 0.222 0.140 0.173 0.224 0.273 0.172 0.133 +Gradients (eV/Ang) : 0.923 3.462 0.778 0.929 1.916 1.858 1.511 1.900 4.077 0.956 1.242 +Straightness : 1.000 0.938 0.928 0.912 0.921 0.958 0.826 0.815 0.935 0.969 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 1.9318 4.0768 1.7335 -2.5352 0.0369 0.0707 (=) 1.01 (Good) + +-=# Chain optimization cycle 5 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9927e-02 4.9997e-02 4.9998e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0054e-01 1.5691e+00 2.6062e+00 +Hessian Eigenvalues (Plain) : 4.9904e-02 4.9966e-02 4.9996e-02 4.9997e-02 5.0000e-02... 5.0000e-01 5.1382e-01 5.3289e-01 1.5723e+00 2.7010e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- <---- <----  (min) +Energies (kcal/mol) : 14.677 19.058 26.515 43.689 63.807 61.773 37.335 11.037 5.178 2.377 0.000 +Spacing (Ang) : 0.123 0.140 0.162 0.224 0.142 0.190 0.251 0.304 0.185 0.140 +Gradients (eV/Ang) : 0.923 3.513 1.841 3.662 3.342 2.892 2.727 2.673 5.073 2.868 1.242 +Straightness : 1.000 0.853 0.992 0.855 0.921 0.948 0.826 0.796 0.869 0.855 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 3.1768 5.0733 1.8626 -0.2734 0.0722 0.1000 (+) 0.13 (Okay) + +-=# Chain optimization cycle 6 #=- +Time since last ComputeChain: 0.005 s +Hessian Eigenvalues (Working) : 4.9957e-02 4.9972e-02 4.9999e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0021e-01 1.0764e+00 2.0087e+00 2.7752e+00 +Hessian Eigenvalues (Plain) : 4.9918e-02 4.9952e-02 4.9988e-02 4.9997e-02 4.9999e-02... 5.0469e-01 5.1673e-01 1.0875e+00 2.1290e+00 2.7862e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> ----> (max) <---- <---- (min) (max)  (min) +Energies (kcal/mol) : 14.677 17.281 26.749 40.972 60.635 60.925 35.543 7.817 0.604 6.357 0.000 +Spacing (Ang) : 0.113 0.150 0.157 0.222 0.145 0.198 0.262 0.327 0.184 0.141 +Gradients (eV/Ang) : 0.923 1.922 2.681 1.239 1.732 1.167 0.987 1.044 0.908 5.476 1.242 +Straightness : 1.000 0.841 0.969 0.902 0.858 0.924 0.818 0.721 0.959 0.785 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 1.9061 5.4758 1.8988 -1.2619 0.0592 0.1000 (=) 0.80 (Good) + +-=# Chain optimization cycle 7 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9961e-02 4.9975e-02 4.9999e-02 5.0000e-02 5.0000e-02... 5.0016e-01 5.1963e-01 1.5931e+00 1.9386e+00 2.6601e+00 +Hessian Eigenvalues (Plain) : 4.9920e-02 4.9958e-02 4.9978e-02 4.9994e-02 4.9998e-02... 5.1672e-01 5.8080e-01 1.5901e+00 1.9845e+00 2.7829e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> ----> (max) <---- <---- (min) (max)  (min) +Energies (kcal/mol) : 14.677 17.846 27.279 42.145 60.184 60.541 35.004 7.384 1.060 1.798 0.000 +Spacing (Ang) : 0.102 0.161 0.153 0.224 0.146 0.193 0.265 0.340 0.178 0.127 +Gradients (eV/Ang) : 0.923 3.410 3.229 3.878 1.252 1.796 1.062 1.764 2.466 3.949 1.242 +Straightness : 1.000 0.927 0.795 0.984 0.756 0.956 0.811 0.648 0.889 0.998 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 2.5340 3.9486 1.8903 -0.3311 0.0567 0.1130 (+) 0.22 (Okay) + +-=# Chain optimization cycle 8 #=- +Time since last ComputeChain: 0.005 s +Hessian Eigenvalues (Working) : 4.9958e-02 4.9990e-02 4.9997e-02 5.0000e-02 5.0000e-02... 5.0039e-01 8.9585e-01 1.7370e+00 2.4987e+00 2.6803e+00 +Hessian Eigenvalues (Plain) : 4.9900e-02 4.9958e-02 4.9973e-02 4.9995e-02 4.9998e-02... 5.1626e-01 8.9352e-01 1.7992e+00 2.5077e+00 2.7900e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- (min) (max)  (min) +Energies (kcal/mol) : 14.677 16.218 24.858 40.877 60.096 60.014 34.792 8.373 0.201 0.596 0.000 +Spacing (Ang) : 0.097 0.149 0.166 0.227 0.146 0.193 0.268 0.340 0.178 0.127 +Gradients (eV/Ang) : 0.923 0.363 1.833 2.599 1.204 0.815 0.829 4.188 0.543 2.287 1.242 +Straightness : 1.000 0.910 0.988 0.877 0.813 0.960 0.809 0.682 0.884 0.997 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 1.6290 4.1883 1.8918 -0.6561 0.0336 0.1023 (=) 0.71 (Good) + +-=# Chain optimization cycle 9 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9957e-02 4.9988e-02 4.9996e-02 4.9999e-02 5.0000e-02... 5.0987e-01 1.4750e+00 1.7176e+00 2.3428e+00 2.6637e+00 +Hessian Eigenvalues (Plain) : 4.9878e-02 4.9953e-02 4.9980e-02 4.9995e-02 4.9998e-02... 5.5963e-01 1.4599e+00 1.7653e+00 2.4274e+00 2.7689e+00 +Evening out spacings: Deleted image 1 and added a new image between 7 and 8 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +Spacing (Ang) Old : 0.093 0.147 0.170 0.227 0.147 0.196 0.280 0.368 0.180 0.135 + New : 0.233 0.170 0.227 0.147 0.196 0.280 0.184 0.184 0.180 0.135 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- (min) (max)  (min) +Energies (kcal/mol) : 14.677 23.814 39.379 59.662 60.050 34.723 9.483 2.876 0.409 2.783 0.000 +Spacing (Ang) : 0.233 0.170 0.227 0.147 0.196 0.280 0.184 0.184 0.180 0.135 +Gradients (eV/Ang) : 0.923 1.111 1.474 0.257 0.485 1.349 5.284 1.707 1.825 3.987 1.242 +Straightness : 1.000 0.935 0.898 0.844 0.966 0.820 0.592 1.000 0.943 0.877 1.000 +Respaced images - skipping trust radius update + +@ GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 1.9421 5.2835 1.9361 + +-=# Chain optimization cycle 10 #=- +Time since last ComputeChain: 0.004 s +Hessian Eigenvalues (Working) : 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) (min) (max) (min) ----> (max)  (min) +Energies (kcal/mol) : 14.677 25.006 40.723 59.604 60.248 36.453 67.604 3.043 7.469 36.399 0.000 +Spacing (Ang) : 0.239 0.166 0.227 0.148 0.195 0.287 0.186 0.192 0.172 0.138 +Gradients (eV/Ang) : 0.923 3.107 3.735 0.245 1.307 4.874 30.253 3.082 8.413 21.547 1.242 +Straightness : 1.000 0.814 0.977 0.785 0.961 0.770 0.614 0.647 0.939 0.874 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 8.5072 30.2530 1.9496 9.3977 0.0984 0.0973 (+) -2.63 (Reject) +Reducing trust radius to 4.9e-02 and rejecting step + +-=# Chain optimization cycle 11 #=- +Time since last ComputeChain: 0.005 s +Hessian Eigenvalues (Working) : 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- (min) (max)  (min) +Energies (kcal/mol) : 14.677 23.746 38.973 59.627 60.022 34.533 11.213 2.080 0.927 3.853 0.000 +Spacing (Ang) : 0.236 0.167 0.226 0.147 0.195 0.281 0.178 0.185 0.175 0.131 +Gradients (eV/Ang) : 0.923 1.308 1.023 0.191 0.402 1.399 7.885 1.738 2.901 5.852 1.242 +Straightness : 1.000 0.888 0.956 0.818 0.965 0.797 0.676 0.901 0.942 0.951 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 2.5222 7.8853 1.9215 0.1631 0.0499 0.0486 (-) -0.06 (Poor) + +-=# Chain optimization cycle 12 #=- +Time since last ComputeChain: 0.008 s +Hessian Eigenvalues (Working) : 4.9997e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 2.7017e+00 +Hessian Eigenvalues (Plain) : 4.9976e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 2.7878e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- (min) ---->  (min) +Energies (kcal/mol) : 14.749 23.517 38.900 59.683 60.072 34.311 4.468 1.512 0.000 0.027 0.072 +Spacing (Ang) : 0.235 0.168 0.226 0.147 0.196 0.285 0.183 0.185 0.174 0.131 +Gradients (eV/Ang) : 0.923 0.639 0.733 0.137 0.257 0.510 0.673 0.714 0.317 0.659 1.242 +Straightness : 1.000 0.901 0.948 0.825 0.966 0.812 0.649 0.969 0.950 0.964 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.5155 0.7327 1.9293 -1.1939 0.0245 0.0243 (-) 1.59 (Good) + +-=# Chain optimization cycle 13 #=- +Time since last ComputeChain: 0.008 s +Hessian Eigenvalues (Working) : 4.9985e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0254e-01 3.1610e+00 +Hessian Eigenvalues (Plain) : 4.9967e-02 4.9984e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.1609e-01 3.1847e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- (min) ---->  (min) +Energies (kcal/mol) : 14.771 23.743 39.424 59.681 60.170 34.618 4.178 1.157 0.000 0.009 0.094 +Spacing (Ang) : 0.231 0.175 0.224 0.148 0.196 0.290 0.191 0.184 0.174 0.131 +Gradients (eV/Ang) : 0.923 2.015 1.832 0.146 0.716 1.502 1.350 1.307 0.441 0.828 1.242 +Straightness : 1.000 0.943 0.880 0.869 0.964 0.797 0.658 0.962 0.957 0.979 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 1.1262 2.0150 1.9450 0.0270 0.0156 0.0344 (+) -0.17 (Poor) + +-=# Chain optimization cycle 14 #=- +Time since last ComputeChain: 0.009 s +Hessian Eigenvalues (Working) : 4.9931e-02 4.9997e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0004e-01 2.2935e+00 3.1508e+00 +Hessian Eigenvalues (Plain) : 4.9930e-02 4.9974e-02 4.9991e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.1041e-01 2.2818e+00 3.1897e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.842 23.185 38.924 59.747 60.158 34.330 3.917 0.908 0.039 0.000 0.164 +Spacing (Ang) : 0.232 0.173 0.225 0.148 0.196 0.289 0.194 0.185 0.174 0.131 +Gradients (eV/Ang) : 0.923 0.458 0.965 0.046 0.303 0.480 0.525 0.477 0.155 0.242 1.242 +Straightness : 1.000 0.922 0.915 0.862 0.966 0.811 0.651 0.954 0.961 0.984 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.4056 0.9651 1.9476 -0.2188 0.0073 0.0078 (-) 1.28 (Good) + +-=# Chain optimization cycle 15 #=- +Time since last ComputeChain: 0.005 s +Hessian Eigenvalues (Working) : 4.9950e-02 4.9997e-02 4.9999e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0077e-01 2.4634e+00 3.1859e+00 +Hessian Eigenvalues (Plain) : 4.9939e-02 4.9974e-02 4.9997e-02 4.9999e-02 5.0000e-02... 5.0000e-01 5.0912e-01 5.1955e-01 2.4681e+00 3.2261e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.819 23.025 38.834 59.722 60.132 34.268 3.600 0.682 0.009 0.000 0.142 +Spacing (Ang) : 0.233 0.171 0.225 0.148 0.195 0.289 0.200 0.186 0.174 0.131 +Gradients (eV/Ang) : 0.923 0.356 1.034 0.039 0.298 0.350 0.472 0.703 0.308 0.543 1.242 +Straightness : 1.000 0.899 0.947 0.846 0.971 0.819 0.632 0.955 0.965 0.981 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.4558 1.0341 1.9521 -0.0664 0.0110 0.0110 (+) 0.60 (Good) + +-=# Chain optimization cycle 16 #=- +Time since last ComputeChain: 0.005 s +Hessian Eigenvalues (Working) : 4.9854e-02 4.9996e-02 4.9999e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0037e-01 1.9926e+00 2.3330e+00 3.1837e+00 +Hessian Eigenvalues (Plain) : 4.9864e-02 4.9966e-02 4.9975e-02 4.9997e-02 4.9999e-02... 5.0575e-01 5.0856e-01 2.0498e+00 2.3597e+00 3.2248e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.853 22.799 38.590 59.752 60.149 34.245 3.173 0.371 0.011 0.000 0.175 +Spacing (Ang) : 0.234 0.173 0.225 0.148 0.195 0.293 0.212 0.188 0.174 0.132 +Gradients (eV/Ang) : 0.923 0.344 0.451 0.032 0.127 0.092 0.675 0.630 0.170 0.281 1.242 +Straightness : 1.000 0.892 0.942 0.861 0.971 0.830 0.614 0.936 0.974 0.984 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.3114 0.6749 1.9732 -0.1348 0.0154 0.0156 (+) 1.08 (Good) + +-=# Chain optimization cycle 17 #=- +Time since last ComputeChain: 0.005 s +Hessian Eigenvalues (Working) : 4.9766e-02 4.9998e-02 4.9999e-02 5.0000e-02 5.0000e-02... 5.0032e-01 5.8442e-01 1.9830e+00 2.9454e+00 3.5202e+00 +Hessian Eigenvalues (Plain) : 4.9469e-02 4.9967e-02 4.9993e-02 4.9998e-02 4.9999e-02... 5.0783e-01 5.8841e-01 1.9388e+00 2.9626e+00 3.7264e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.862 22.643 38.504 59.757 60.147 34.249 2.496 0.085 0.002 0.000 0.185 +Spacing (Ang) : 0.237 0.177 0.226 0.148 0.196 0.296 0.228 0.191 0.174 0.132 +Gradients (eV/Ang) : 0.923 1.358 0.850 0.074 0.116 0.734 0.368 0.349 0.104 0.149 1.242 +Straightness : 1.000 0.866 0.935 0.880 0.968 0.854 0.569 0.922 0.978 0.983 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.4558 1.3579 2.0046 -0.1173 0.0219 0.0220 (+) 0.77 (Good) + +-=# Chain optimization cycle 18 #=- +Time since last ComputeChain: 0.005 s +Hessian Eigenvalues (Working) : 4.6152e-02 4.9995e-02 4.9999e-02 5.0000e-02 5.0000e-02... 5.0163e-01 1.8577e+00 2.1836e+00 2.9281e+00 3.1359e+00 +Hessian Eigenvalues (Plain) : 3.9842e-02 4.9967e-02 4.9980e-02 4.9997e-02 4.9998e-02... 5.1483e-01 1.7896e+00 2.2666e+00 2.9195e+00 3.1897e+00 +--== Images set to Climbing Mode: 4 ==-- +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.864 21.716 38.100 59.748 60.128 34.054 1.694 0.060 0.002 0.000 0.186 +Spacing (Ang) : 0.239 0.181 0.228 0.149 0.196 0.304 0.250 0.197 0.174 0.133 +Gradients (eV/Ang) : 0.923 0.293 0.447 0.073 1.033 0.255 0.263 0.416 0.061 0.086 1.242 +Straightness : 1.000 0.825 0.938 0.885 0.975 0.865 0.516 0.888 0.982 0.984 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.3253 1.0333 2.0498 -0.2170 0.0311 0.0311 (+) 1.04 (Good) + +-=# Chain optimization cycle 19 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 3.4678e-02 4.9987e-02 4.9999e-02 5.0000e-02 5.0001e-02... 6.1152e-01 1.8344e+00 2.4939e+00 3.0357e+00 3.1185e+00 +Hessian Eigenvalues (Plain) : 3.5343e-02 4.9956e-02 4.9994e-02 4.9995e-02 4.9998e-02... 5.3382e-01 1.7944e+00 2.3125e+00 2.9966e+00 3.1813e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- <---- <---- (min) ---->  (min) +Energies (kcal/mol) : 14.814 21.170 37.661 59.774 61.549 33.762 0.791 0.414 0.000 0.013 0.137 +Spacing (Ang) : 0.245 0.186 0.233 0.123 0.224 0.315 0.282 0.204 0.174 0.135 +Gradients (eV/Ang) : 0.923 1.591 0.520 0.247 0.707 1.062 0.206 0.555 0.356 0.681 1.242 +Straightness : 1.000 0.730 0.952 0.889 0.979 0.883 0.411 0.859 0.978 0.982 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.6584 1.5910 2.1193 0.0080 0.0439 0.0440 (+) 0.07 (Okay) + +-=# Chain optimization cycle 20 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.7479e-02 4.9983e-02 4.9999e-02 5.0000e-02 5.0003e-02... 6.5260e-01 1.8631e+00 2.7689e+00 3.0554e+00 3.3792e+00 +Hessian Eigenvalues (Plain) : 1.8670e-02 4.9711e-02 4.9962e-02 4.9994e-02 4.9998e-02... 6.4539e-01 1.8727e+00 2.8170e+00 3.1668e+00 3.9037e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- <---- <---- (min) ---->  (min) +Energies (kcal/mol) : 14.824 20.709 37.568 59.828 62.032 33.353 0.732 0.609 0.000 0.042 0.147 +Spacing (Ang) : 0.250 0.187 0.235 0.110 0.238 0.314 0.289 0.203 0.174 0.135 +Gradients (eV/Ang) : 0.923 0.638 0.549 0.311 0.490 0.536 0.876 1.338 0.225 0.757 1.242 +Straightness : 1.000 0.687 0.964 0.890 0.974 0.897 0.364 0.874 0.975 0.976 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.6355 1.3378 2.1359 -0.0316 0.0131 0.0440 (=) 34.90 (Good) + +-=# Chain optimization cycle 21 #=- +Time since last ComputeChain: 0.005 s +Hessian Eigenvalues (Working) : 4.8910e-02 4.9985e-02 4.9996e-02 5.0000e-02 5.0001e-02... 1.3454e+00 1.8605e+00 2.4290e+00 2.9284e+00 3.1628e+00 +Hessian Eigenvalues (Plain) : 1.6026e-02 4.9458e-02 4.9966e-02 4.9993e-02 4.9998e-02... 1.2160e+00 1.8717e+00 2.7108e+00 2.9670e+00 3.3840e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- (min) (max) (min) ---->  (min) +Energies (kcal/mol) : 14.854 20.894 37.489 59.959 62.520 33.000 0.774 0.930 0.000 0.035 0.177 +Spacing (Ang) : 0.255 0.187 0.238 0.085 0.266 0.306 0.297 0.191 0.174 0.135 +Gradients (eV/Ang) : 0.923 1.136 0.142 0.466 0.159 1.313 0.629 2.347 0.103 0.594 1.242 +Straightness : 1.000 0.639 0.973 0.909 0.954 0.919 0.236 0.943 0.965 0.980 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.7656 2.3475 2.1345 0.0419 0.0255 0.0622 (+) -0.41 (Poor) + +-=# Chain optimization cycle 22 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.8974e-02 4.9986e-02 4.9992e-02 5.0000e-02 5.0001e-02... 1.8469e+00 2.2763e+00 2.7144e+00 2.9834e+00 3.1619e+00 +Hessian Eigenvalues (Plain) : 1.3682e-02 4.9309e-02 4.9962e-02 4.9990e-02 4.9996e-02... 1.8411e+00 2.2146e+00 2.7211e+00 3.0663e+00 3.4262e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.854 20.670 37.502 60.040 62.571 32.805 0.664 0.108 0.002 0.000 0.177 +Spacing (Ang) : 0.255 0.187 0.237 0.085 0.266 0.308 0.298 0.192 0.175 0.135 +Gradients (eV/Ang) : 0.923 0.340 0.215 0.871 0.573 0.085 0.210 0.197 0.194 0.291 1.242 +Straightness : 1.000 0.640 0.963 0.917 0.960 0.909 0.265 0.922 0.976 0.981 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.3308 0.8710 2.1365 -0.1127 0.0121 0.0128 (-) 1.14 (Good) + +-=# Chain optimization cycle 23 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.8974e-02 4.9988e-02 4.9992e-02 5.0000e-02 5.0002e-02... 1.8422e+00 2.1479e+00 2.8198e+00 2.9160e+00 3.0905e+00 +Hessian Eigenvalues (Plain) : 1.3860e-02 4.9339e-02 4.9965e-02 4.9990e-02 4.9996e-02... 1.8420e+00 2.0455e+00 2.7387e+00 2.8992e+00 3.1583e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.865 20.748 37.503 60.233 62.710 32.787 0.664 0.162 0.012 0.000 0.188 +Spacing (Ang) : 0.254 0.187 0.239 0.081 0.271 0.308 0.302 0.192 0.175 0.135 +Gradients (eV/Ang) : 0.923 0.886 0.403 1.253 0.914 0.304 0.141 0.692 0.229 0.076 1.242 +Straightness : 1.000 0.632 0.978 0.892 0.967 0.924 0.257 0.913 0.982 0.982 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.5442 1.2529 2.1425 0.0330 0.0121 0.0180 (+) -0.49 (Poor) + +-=# Chain optimization cycle 24 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.8981e-02 4.9984e-02 4.9990e-02 5.0000e-02 5.0002e-02... 1.9451e+00 2.2150e+00 2.7527e+00 2.9298e+00 3.0887e+00 +Hessian Eigenvalues (Plain) : 1.3728e-02 4.9261e-02 4.9967e-02 4.9990e-02 4.9996e-02... 1.8957e+00 2.1478e+00 2.6625e+00 2.9134e+00 3.1471e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.866 20.645 37.478 59.908 62.546 32.731 0.662 0.052 0.006 0.000 0.189 +Spacing (Ang) : 0.255 0.187 0.238 0.079 0.272 0.307 0.302 0.190 0.175 0.135 +Gradients (eV/Ang) : 0.923 0.045 0.059 0.234 0.090 0.174 0.093 0.134 0.125 0.035 1.242 +Straightness : 1.000 0.627 0.973 0.906 0.964 0.918 0.237 0.928 0.979 0.982 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.1100 0.2341 2.1399 -0.0729 0.0062 0.0061 (-) 1.60 (Good) + +-=# Chain optimization cycle 25 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.8978e-02 4.9985e-02 4.9993e-02 5.0000e-02 5.0002e-02... 1.9480e+00 2.2587e+00 2.7375e+00 2.9285e+00 3.0966e+00 +Hessian Eigenvalues (Plain) : 1.3629e-02 4.9228e-02 4.9967e-02 4.9989e-02 4.9996e-02... 1.8805e+00 2.2046e+00 2.6578e+00 2.9194e+00 3.1521e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- <---- (min) (max) (min)  (min) +Energies (kcal/mol) : 14.852 20.687 37.490 59.911 62.528 32.729 0.680 0.000 0.045 0.003 0.175 +Spacing (Ang) : 0.255 0.187 0.237 0.076 0.275 0.304 0.303 0.187 0.175 0.135 +Gradients (eV/Ang) : 0.923 0.364 0.155 0.382 0.036 0.738 0.078 0.103 0.677 0.373 1.242 +Straightness : 1.000 0.628 0.966 0.918 0.952 0.926 0.212 0.936 0.981 0.977 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.3228 0.7379 2.1348 0.0157 0.0064 0.0086 (+) -3.00 (Reject) +Reducing trust radius to 3.2e-03 and rejecting step + +-=# Chain optimization cycle 26 #=- +Time since last ComputeChain: 0.005 s +Hessian Eigenvalues (Working) : 4.8978e-02 4.9985e-02 4.9993e-02 5.0000e-02 5.0002e-02... 1.9480e+00 2.2587e+00 2.7375e+00 2.9285e+00 3.0966e+00 +Hessian Eigenvalues (Plain) : 1.3629e-02 4.9228e-02 4.9967e-02 4.9989e-02 4.9996e-02... 1.8805e+00 2.2046e+00 2.6578e+00 2.9194e+00 3.1521e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ---->  (^_^) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.859 20.654 37.476 59.900 62.537 32.734 0.658 0.023 0.022 0.000 0.182 +Spacing (Ang) : 0.255 0.187 0.237 0.078 0.273 0.305 0.303 0.189 0.175 0.135 +Gradients (eV/Ang) : 0.923 0.232 0.107 0.225 0.019 0.481 0.064 0.099 0.450 0.236 1.242 +Straightness : 1.000 0.626 0.968 0.915 0.956 0.924 0.220 0.932 0.981 0.979 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.2127 0.4813 2.1381 0.0033 0.0031 0.0032 (-) -0.43 (Poor) + +-=# Chain optimization cycle 27 #=- +Time since last ComputeChain: 0.009 s +Hessian Eigenvalues (Working) : 4.8961e-02 4.9972e-02 5.0000e-02 5.0001e-02 5.0003e-02... 2.2463e+00 2.4704e+00 2.7228e+00 2.9287e+00 3.0931e+00 +Hessian Eigenvalues (Plain) : 1.3580e-02 4.9091e-02 4.9970e-02 4.9994e-02 4.9996e-02... 2.1920e+00 2.4623e+00 2.6518e+00 2.9201e+00 3.1519e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ---->  (^_^) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.866 20.654 37.482 59.899 62.545 32.706 0.665 0.025 0.003 0.000 0.189 +Spacing (Ang) : 0.255 0.187 0.237 0.078 0.274 0.306 0.304 0.189 0.175 0.135 +Gradients (eV/Ang) : 0.923 0.059 0.041 0.110 0.019 0.138 0.061 0.085 0.055 0.038 1.242 +Straightness : 1.000 0.623 0.970 0.913 0.959 0.922 0.218 0.935 0.980 0.981 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.0672 0.1375 2.1388 -0.0079 0.0015 0.0015 (-) 1.37 (Good) + +-=# Chain optimization cycle 28 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.8971e-02 4.9973e-02 5.0000e-02 5.0001e-02 5.0003e-02... 2.2344e+00 2.6702e+00 2.7241e+00 2.9271e+00 3.1027e+00 +Hessian Eigenvalues (Plain) : 1.3574e-02 4.9103e-02 4.9970e-02 4.9993e-02 4.9996e-02... 2.1798e+00 2.6144e+00 2.7060e+00 2.9189e+00 3.1527e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ---->  ----> ---->  (^_^) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.866 20.658 37.483 59.895 62.544 32.697 0.664 0.014 0.005 0.000 0.189 +Spacing (Ang) : 0.256 0.187 0.237 0.078 0.274 0.306 0.305 0.188 0.175 0.135 +Gradients (eV/Ang) : 0.923 0.076 0.021 0.056 0.019 0.113 0.065 0.085 0.140 0.063 1.242 +Straightness : 1.000 0.618 0.972 0.910 0.962 0.921 0.207 0.938 0.980 0.980 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.0711 0.1403 2.1399 -0.0015 0.0022 0.0022 (+) 0.71 (Good) + +-=# Chain optimization cycle 29 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9018e-02 4.9963e-02 4.9999e-02 5.0001e-02 5.0005e-02... 2.2064e+00 2.7187e+00 2.8248e+00 2.9285e+00 3.2117e+00 +Hessian Eigenvalues (Plain) : 1.3478e-02 4.9125e-02 4.9903e-02 4.9979e-02 4.9996e-02... 2.1541e+00 2.6136e+00 2.9167e+00 2.9701e+00 3.1567e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min)  ---->  ----> ---->  (^_^)  <---- <---- (min) (max) (min)  (min) +Energies (kcal/mol) : 14.865 20.659 37.482 59.894 62.544 32.683 0.659 0.002 0.006 0.000 0.188 +Spacing (Ang) : 0.256 0.187 0.237 0.078 0.274 0.305 0.307 0.187 0.175 0.135 +Gradients (eV/Ang) : 0.923 0.008 0.019 0.118 0.019 0.024 0.059 0.043 0.209 0.102 1.242 +Straightness : 1.000 0.615 0.972 0.910 0.962 0.924 0.190 0.943 0.979 0.982 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.0668 0.2089 2.1413 -0.0022 0.0029 0.0031 (+) 0.69 (Good) + +-=# Chain optimization cycle 30 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.8831e-02 4.9972e-02 5.0000e-02 5.0000e-02 5.0007e-02... 2.4052e+00 2.7215e+00 2.9265e+00 3.0053e+00 3.5564e+00 +Hessian Eigenvalues (Plain) : 1.3248e-02 4.9239e-02 4.9891e-02 4.9987e-02 4.9996e-02... 2.3924e+00 2.6360e+00 2.9185e+00 3.1557e+00 3.5448e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min)  ---->  ----> ---->  (^_^)  <---- <---- (min) (max) (min)  (min) +Energies (kcal/mol) : 14.869 20.662 37.486 59.892 62.547 32.687 0.647 0.000 0.006 0.002 0.192 +Spacing (Ang) : 0.256 0.187 0.237 0.078 0.274 0.305 0.310 0.186 0.175 0.135 +Gradients (eV/Ang) : 0.923 0.008 0.020 0.060 0.019 0.024 0.059 0.036 0.130 0.061 1.242 +Straightness : 1.000 0.615 0.971 0.913 0.960 0.926 0.168 0.947 0.980 0.981 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.0464 0.1295 2.1438 -0.0028 0.0034 0.0044 (+) 0.61 (Good) + +-=# Chain optimization cycle 31 #=- +Time since last ComputeChain: 0.009 s +Hessian Eigenvalues (Working) : 4.0481e-02 4.9976e-02 5.0000e-02 5.0004e-02 5.0004e-02... 2.3984e+00 2.7202e+00 2.8719e+00 2.9298e+00 3.0843e+00 +Hessian Eigenvalues (Plain) : 1.2250e-02 4.6817e-02 4.9867e-02 4.9981e-02 4.9996e-02... 2.3800e+00 2.6389e+00 2.8921e+00 2.9558e+00 3.1665e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min)  ---->  ---->  ---->  (^_^)  <---- <---- (min) (max)  (min)  (min) +Energies (kcal/mol) : 14.869 20.662 37.486 59.886 62.547 32.687 0.605 0.000 0.004 0.002 0.192 +Spacing (Ang) : 0.256 0.187 0.237 0.078 0.274 0.306 0.316 0.185 0.175 0.135 +Gradients (eV/Ang) : 0.923 0.008 0.017 0.004 0.019 0.024 0.053 0.034 0.047 0.011 1.242 +Straightness : 1.000 0.615 0.972 0.912 0.961 0.930 0.138 0.949 0.981 0.981 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.0240 0.0529 2.1499 -0.0046 0.0061 0.0062 (+) 0.97 (Good) + +-=# Chain optimization cycle 32 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 2.4863e-02 4.9989e-02 4.9999e-02 5.0001e-02 5.0008e-02... 2.3954e+00 2.7176e+00 2.9090e+00 3.0154e+00 3.7751e+00 +Hessian Eigenvalues (Plain) : 9.8834e-03 3.6315e-02 4.9925e-02 4.9980e-02 4.9995e-02... 2.3748e+00 2.6390e+00 2.9302e+00 3.1486e+00 4.0075e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min)  ---->  ---->  ---->  (^_^)  <---- <---- (min) (max)  (min)  (min) +Energies (kcal/mol) : 14.868 20.661 37.485 59.885 62.546 32.686 0.535 0.000 0.003 0.001 0.191 +Spacing (Ang) : 0.256 0.187 0.237 0.078 0.274 0.308 0.324 0.185 0.176 0.135 +Gradients (eV/Ang) : 0.923 0.008 0.017 0.004 0.019 0.024 0.043 0.033 0.071 0.011 1.242 +Straightness : 1.000 0.615 0.972 0.912 0.961 0.933 0.100 0.950 0.981 0.981 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.0255 0.0705 2.1595 -0.0060 0.0088 0.0087 (+) 0.46 (Okay) + +-=# Chain optimization cycle 33 #=- +Time since last ComputeChain: 0.008 s +Hessian Eigenvalues (Working) : 1.3691e-02 4.9985e-02 4.9997e-02 5.0000e-02 5.0006e-02... 2.3949e+00 2.7167e+00 2.9090e+00 3.0154e+00 3.4292e+00 +Hessian Eigenvalues (Plain) : 5.6076e-03 2.0179e-02 4.9927e-02 4.9973e-02 4.9985e-02... 2.3730e+00 2.6393e+00 2.9357e+00 3.1160e+00 3.5895e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min)  ---->  ---->  ---->  (^_^)  <----  <----  (min) (max)  (min)  (min) +Energies (kcal/mol) : 14.869 20.662 37.485 59.886 62.547 32.686 0.468 0.000 0.004 0.002 0.191 +Spacing (Ang) : 0.256 0.187 0.237 0.078 0.274 0.310 0.332 0.184 0.176 0.135 +Gradients (eV/Ang) : 0.923 0.008 0.017 0.004 0.019 0.023 0.022 0.016 0.028 0.011 1.242 +Straightness : 1.000 0.615 0.972 0.912 0.961 0.936 0.068 0.951 0.981 0.981 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.0165 0.0283 2.1693 -0.0061 0.0087 0.0087 (=) 0.92 (Good) +--== Optimization Converged. ==-- + + #==========================================================================# + #| If this code has benefited your research, please support us by citing: |# + #| |# + #| Wang, L.-P.; Song, C.C. (2016) "Geometry optimization made simple with |# + #| translation and rotation coordinates", J. Chem, Phys. 144, 214108. |# + #| http://dx.doi.org/10.1063/1.4952956 |# + #==========================================================================# + Time elapsed since start of OptimizeChain: 94.086 seconds diff --git a/examples/1-simple-examples/hcn_hnc_neb/qchem/output.2024-11-13/qchem.tmp.tar.gz b/examples/1-simple-examples/hcn_hnc_neb/qchem/output.2024-11-13/qchem.tmp.tar.gz new file mode 100644 index 00000000..297e411b Binary files /dev/null and b/examples/1-simple-examples/hcn_hnc_neb/qchem/output.2024-11-13/qchem.tmp.tar.gz differ diff --git a/examples/1-simple-examples/hcn_hnc_neb/qchem/qchem.tsClimb.xyz b/examples/1-simple-examples/hcn_hnc_neb/qchem/output.2024-11-13/qchem.tsClimb.xyz similarity index 79% rename from examples/1-simple-examples/hcn_hnc_neb/qchem/qchem.tsClimb.xyz rename to examples/1-simple-examples/hcn_hnc_neb/qchem/output.2024-11-13/qchem.tsClimb.xyz index 23b5a3e4..1649ab63 100644 --- a/examples/1-simple-examples/hcn_hnc_neb/qchem/qchem.tsClimb.xyz +++ b/examples/1-simple-examples/hcn_hnc_neb/qchem/output.2024-11-13/qchem.tsClimb.xyz @@ -1,5 +1,5 @@ 3 Climbing Image - Chain 33 Image 4 Energy -93.2928220030 (+62.547 kcal/mol) RMSGrad 0.019 eV/Ang -C -0.0587427176 -0.6840266227 0.0000000000 +C -0.0587427176 -0.6840266227 -0.0000000000 N -0.6429953943 0.3769243327 -0.0000000000 H 0.7017381082 0.3071022872 0.0000000000 diff --git a/examples/1-simple-examples/hcn_hnc_neb/terachem/output.2024-11-13/tera.log b/examples/1-simple-examples/hcn_hnc_neb/terachem/output.2024-11-13/tera.log new file mode 100644 index 00000000..beedeeb8 --- /dev/null +++ b/examples/1-simple-examples/hcn_hnc_neb/terachem/output.2024-11-13/tera.log @@ -0,0 +1,570 @@ +geometric-neb called with the following command line: +/home/heepark/miniconda3/envs/geometric/bin/geometric-neb tera.in HCN.xyz --engine tera --images 11 --nebk 0.2 + + ())))))))))))))))/ + ())))))))))))))))))))))))), + *))))))))))))))))))))))))))))))))) + #, ()))))))))/ .)))))))))), + #%%%%, ()))))) .))))))))* + *%%%%%%, )) .. ,))))))). + *%%%%%%, ***************/. .))))))) + #%%/ (%%%%%%, /*********************. ))))))) + .%%%%%%# *%%%%%%, *******/, **********, .)))))) + .%%%%%%/ *%%%%%%, ** ******** .)))))) + ## .%%%%%%/ (%%%%%%, ,****** /))))) + %%%%%% .%%%%%%# *%%%%%%, ,/////. ****** )))))) + #% %% .%%%%%%/ *%%%%%%, ////////, *****/ ,))))) + #%% %%% %%%# .%%%%%%/ (%%%%%%, ///////. /***** ))))). + #%%%%. %%%%%# /%%%%%%* #%%%%%% /////) ****** ))))), + #%%%%##% %%%# .%%%%%%/ (%%%%%%, ///////. /***** ))))). + ## %%% .%%%%%%/ *%%%%%%, ////////. *****/ ,))))) + #%%%%# /%%%%%%/ (%%%%%% /)/)// ****** )))))) + ## .%%%%%%/ (%%%%%%, ******* )))))) + .%%%%%%/ *%%%%%%, **. /******* .)))))) + *%%%%%%/ (%%%%%% ********/*..,*/********* *)))))) + #%%/ (%%%%%%, *********************/ ))))))) + *%%%%%%, ,**************/ ,))))))/ + (%%%%%% () )))))))) + #%%%%, ()))))) ,)))))))), + #, ()))))))))) ,)))))))))). + ()))))))))))))))))))))))))))))))/ + ())))))))))))))))))))))))). + ())))))))))))))), + +-=#  geomeTRIC started. Version: 1.0.1+242.gb4edfb2.dirty  #=- +Current date and time: 2024-11-13 10:53:07 +TeraChem engine selected. Expecting TeraChem input for gradient calculation. + +Nudged Elastic Band calculation will be performed. +Input coordinates have 50 frames. The following will be used to initialize NEB images: +0, 5, 10, 15, 20, 24, 29, 34, 39, 44, 49 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-1 +Creating artificial bond to isolated atom: 3-1 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-1 +Creating artificial bond to isolated atom: 3-1 +Aligning images +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-1 +Creating artificial bond to isolated atom: 3-1 +Optimizing the input chain +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-2 +Creating artificial bond to isolated atom: 3-1 +Creating artificial bond to isolated atom: 3-1 +Evening out spacings: Deleted image 4 and added a new image between 9 and 10 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +Spacing (Ang) Old : 0.123 0.124 0.125 0.128 0.105 0.139 0.156 0.191 0.246 0.296 + New : 0.123 0.124 0.125 0.231 0.139 0.156 0.191 0.246 0.148 0.148 + +-=# Chain optimization cycle 0 #=- +Spring Force: 0.20 kcal/mol/Ang^2 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- <---- <----  (min) +Energies (kcal/mol) : 14.668 18.705 35.305 61.535 92.288 84.747 59.373 27.975 6.355 5.849 0.000 +Spacing (Ang) : 0.123 0.124 0.125 0.231 0.139 0.156 0.191 0.246 0.148 0.148 +Gradients (eV/Ang) : 0.933 2.535 4.528 4.964 5.068 4.157 4.025 3.851 2.220 6.569 1.249 +Straightness : 1.000 0.982 0.979 0.946 0.920 0.933 0.910 0.899 0.895 1.000 1.000 + +-= Chain Properties =- + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 4.2131 6.5694 1.6322 + +-=# Chain optimization cycle 1 #=- +Time since last ComputeChain: 0.005 s +Hessian Eigenvalues (Working) : 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- (min) (max)  (min) +Energies (kcal/mol) : 14.668 22.308 35.903 57.232 93.069 82.754 52.806 23.199 7.411 45.241 0.000 +Spacing (Ang) : 0.134 0.136 0.141 0.248 0.147 0.175 0.211 0.266 0.177 0.180 +Gradients (eV/Ang) : 0.933 5.195 5.641 5.574 6.123 5.355 5.069 5.010 4.414 14.345 1.249 +Straightness : 1.000 0.954 0.931 0.954 0.873 0.961 0.910 0.868 0.988 0.503 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 6.3028 14.3455 1.8144 2.5284 0.1017 0.1000 (=) -0.24 (Poor) + +-=# Chain optimization cycle 2 #=- +Time since last ComputeChain: 0.011 s +Hessian Eigenvalues (Working) : 4.9991e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 1.9776e+00 +Hessian Eigenvalues (Plain) : 4.9988e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 2.0414e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- (min) (max)  (min) +Energies (kcal/mol) : 14.668 17.951 29.701 50.177 84.942 76.310 46.593 17.897 4.127 8.714 0.000 +Spacing (Ang) : 0.131 0.131 0.137 0.241 0.143 0.172 0.209 0.263 0.160 0.161 +Gradients (eV/Ang) : 0.933 1.603 3.732 4.204 4.812 3.811 3.244 2.594 1.318 6.547 1.249 +Straightness : 1.000 0.974 0.932 0.941 0.883 0.960 0.892 0.862 0.987 0.786 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 3.5406 6.5469 1.7490 -7.5926 0.0509 0.0500 (-) 1.14 (Good) + +-=# Chain optimization cycle 3 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9965e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 1.7653e+00 +Hessian Eigenvalues (Plain) : 4.9968e-02 4.9989e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.2376e-01 1.7792e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- (min) (max)  (min) +Energies (kcal/mol) : 14.668 18.454 29.388 44.297 77.321 69.128 39.542 14.166 4.761 4.831 0.000 +Spacing (Ang) : 0.133 0.124 0.127 0.219 0.138 0.166 0.215 0.267 0.175 0.138 +Gradients (eV/Ang) : 0.933 2.443 5.097 4.489 6.208 3.873 2.099 1.313 3.482 6.240 1.249 +Straightness : 1.000 0.862 0.993 0.892 0.961 0.942 0.830 0.863 0.817 0.989 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 3.9158 6.2399 1.7026 -3.1392 0.0750 0.0707 (+) 0.46 (Okay) + +-=# Chain optimization cycle 4 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9916e-02 4.9998e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 1.1136e+00 2.4149e+00 +Hessian Eigenvalues (Plain) : 4.9923e-02 4.9991e-02 4.9996e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.1470e-01 1.1166e+00 2.4413e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- <---- <----  (min) +Energies (kcal/mol) : 14.668 18.903 25.967 40.189 68.594 64.538 37.604 13.337 4.250 0.426 0.000 +Spacing (Ang) : 0.127 0.130 0.139 0.221 0.140 0.173 0.224 0.273 0.172 0.134 +Gradients (eV/Ang) : 0.933 3.412 0.726 0.967 1.923 1.877 1.540 1.924 3.934 0.931 1.249 +Straightness : 1.000 0.938 0.929 0.913 0.920 0.958 0.826 0.816 0.935 0.969 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 1.9148 3.9344 1.7328 -2.5524 0.0369 0.0707 (=) 1.02 (Good) + +-=# Chain optimization cycle 5 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9929e-02 4.9997e-02 4.9998e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0056e-01 1.5688e+00 2.5989e+00 +Hessian Eigenvalues (Plain) : 4.9906e-02 4.9966e-02 4.9996e-02 4.9997e-02 5.0000e-02... 5.0000e-01 5.1367e-01 5.3293e-01 1.5720e+00 2.6928e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- <---- <----  (min) +Energies (kcal/mol) : 14.668 19.032 26.508 43.693 63.776 61.793 37.342 11.083 4.900 2.438 0.000 +Spacing (Ang) : 0.124 0.140 0.162 0.223 0.142 0.190 0.251 0.304 0.185 0.140 +Gradients (eV/Ang) : 0.933 3.512 1.843 3.680 3.340 2.922 2.744 2.711 4.912 3.000 1.249 +Straightness : 1.000 0.854 0.992 0.854 0.922 0.948 0.826 0.795 0.871 0.857 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 3.1849 4.9121 1.8616 -0.2931 0.0724 0.1000 (+) 0.14 (Okay) + +-=# Chain optimization cycle 6 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9959e-02 4.9973e-02 4.9999e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0021e-01 1.0885e+00 2.0033e+00 2.7638e+00 +Hessian Eigenvalues (Plain) : 4.9918e-02 4.9953e-02 4.9988e-02 4.9997e-02 4.9999e-02... 5.0471e-01 5.1662e-01 1.0993e+00 2.1253e+00 2.7774e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> ----> (max) <---- <---- (min) (max)  (min) +Energies (kcal/mol) : 14.668 17.238 26.693 41.021 60.640 60.946 35.566 7.788 0.585 6.446 0.000 +Spacing (Ang) : 0.113 0.150 0.157 0.222 0.145 0.198 0.262 0.326 0.185 0.142 +Gradients (eV/Ang) : 0.933 1.879 2.601 1.286 1.780 1.190 1.016 1.032 0.887 5.511 1.249 +Straightness : 1.000 0.843 0.968 0.901 0.859 0.924 0.818 0.721 0.960 0.781 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 1.9091 5.5113 1.9000 -1.2397 0.0601 0.1000 (=) 0.80 (Good) + +-=# Chain optimization cycle 7 #=- +Time since last ComputeChain: 0.007 s +Hessian Eigenvalues (Working) : 4.9963e-02 4.9976e-02 4.9999e-02 5.0000e-02 5.0000e-02... 5.0015e-01 5.2104e-01 1.5948e+00 1.9359e+00 2.6614e+00 +Hessian Eigenvalues (Plain) : 4.9920e-02 4.9959e-02 4.9978e-02 4.9995e-02 4.9998e-02... 5.1662e-01 5.8307e-01 1.5929e+00 1.9787e+00 2.7842e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> ----> (max) <---- <---- (min) (max)  (min) +Energies (kcal/mol) : 14.668 17.844 27.203 42.193 60.078 60.493 35.042 7.371 1.046 1.568 0.000 +Spacing (Ang) : 0.103 0.161 0.152 0.224 0.146 0.193 0.265 0.339 0.179 0.127 +Gradients (eV/Ang) : 0.933 3.402 3.172 3.929 1.106 1.782 1.134 1.701 2.435 3.686 1.249 +Straightness : 1.000 0.927 0.797 0.985 0.754 0.956 0.812 0.649 0.892 0.998 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 2.4831 3.9294 1.8892 -0.3713 0.0562 0.1132 (+) 0.25 (Okay) + +-=# Chain optimization cycle 8 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9960e-02 4.9990e-02 4.9996e-02 5.0000e-02 5.0000e-02... 5.0038e-01 9.0034e-01 1.7307e+00 2.4740e+00 2.6799e+00 +Hessian Eigenvalues (Plain) : 4.9899e-02 4.9959e-02 4.9973e-02 4.9996e-02 4.9998e-02... 5.1612e-01 8.9772e-01 1.7915e+00 2.4830e+00 2.7871e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- (min) (max)  (min) +Energies (kcal/mol) : 14.668 16.219 24.936 40.945 60.033 59.987 34.797 8.412 0.208 0.635 0.000 +Spacing (Ang) : 0.098 0.149 0.166 0.227 0.146 0.193 0.268 0.339 0.179 0.127 +Gradients (eV/Ang) : 0.933 0.392 1.963 2.690 1.155 0.837 0.795 4.215 0.601 2.358 1.249 +Straightness : 1.000 0.908 0.989 0.873 0.815 0.959 0.809 0.683 0.883 0.997 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 1.6674 4.2149 1.8916 -0.6059 0.0343 0.1030 (=) 0.66 (Good) + +-=# Chain optimization cycle 9 #=- +Time since last ComputeChain: 0.005 s +Hessian Eigenvalues (Working) : 4.9959e-02 4.9988e-02 4.9996e-02 4.9999e-02 5.0000e-02... 5.1132e-01 1.4946e+00 1.7129e+00 2.3282e+00 2.6637e+00 +Hessian Eigenvalues (Plain) : 4.9878e-02 4.9954e-02 4.9980e-02 4.9995e-02 4.9998e-02... 5.6184e-01 1.4790e+00 1.7596e+00 2.4069e+00 2.7665e+00 +Evening out spacings: Deleted image 1 and added a new image between 7 and 8 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +Spacing (Ang) Old : 0.094 0.147 0.170 0.227 0.148 0.196 0.280 0.366 0.181 0.134 + New : 0.234 0.170 0.227 0.148 0.196 0.280 0.183 0.183 0.181 0.134 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- (min) (max)  (min) +Energies (kcal/mol) : 14.668 23.778 39.380 59.627 60.014 34.708 9.160 2.865 0.434 2.552 0.000 +Spacing (Ang) : 0.234 0.170 0.227 0.148 0.196 0.280 0.183 0.183 0.181 0.134 +Gradients (eV/Ang) : 0.933 0.975 1.611 0.272 0.503 1.299 5.113 1.723 1.885 3.845 1.249 +Straightness : 1.000 0.934 0.896 0.845 0.965 0.820 0.595 1.000 0.941 0.883 1.000 +Respaced images - skipping trust radius update + +@ GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 1.9140 5.1131 1.9358 + +-=# Chain optimization cycle 10 #=- +Time since last ComputeChain: 0.003 s +Hessian Eigenvalues (Working) : 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) (min) (max) (min) ----> (max)  (min) +Energies (kcal/mol) : 14.668 24.953 41.943 59.567 60.309 36.800 85.719 3.888 10.157 45.978 0.000 +Spacing (Ang) : 0.240 0.163 0.228 0.148 0.194 0.289 0.189 0.195 0.173 0.140 +Gradients (eV/Ang) : 0.933 3.028 4.951 0.349 1.568 5.193 35.611 3.592 9.951 25.004 1.249 +Straightness : 1.000 0.799 0.977 0.770 0.963 0.761 0.591 0.571 0.939 0.855 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 9.9162 35.6111 1.9592 12.4363 0.1059 0.0980 (+) -3.61 (Reject) +Reducing trust radius to 4.9e-02 and rejecting step + +-=# Chain optimization cycle 11 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- (min) (max)  (min) +Energies (kcal/mol) : 14.668 23.711 38.947 59.589 59.990 34.545 11.829 2.101 1.124 4.145 0.000 +Spacing (Ang) : 0.236 0.166 0.227 0.148 0.195 0.281 0.178 0.185 0.176 0.131 +Gradients (eV/Ang) : 0.933 1.218 1.234 0.206 0.458 1.418 8.286 1.846 3.191 6.103 1.249 +Straightness : 1.000 0.887 0.958 0.814 0.965 0.795 0.678 0.893 0.943 0.954 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 2.6623 8.2864 1.9215 0.3147 0.0502 0.0490 (-) -0.13 (Poor) + +-=# Chain optimization cycle 12 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9997e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 2.7242e+00 +Hessian Eigenvalues (Plain) : 4.9976e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0000e-01 2.8085e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- (min) (max)  (min) +Energies (kcal/mol) : 14.694 23.506 38.780 59.601 59.988 34.300 4.659 1.546 0.000 0.133 0.025 +Spacing (Ang) : 0.235 0.166 0.227 0.148 0.195 0.284 0.181 0.184 0.175 0.131 +Gradients (eV/Ang) : 0.933 0.652 0.803 0.156 0.279 0.599 1.322 0.878 0.712 1.268 1.249 +Straightness : 1.000 0.900 0.949 0.822 0.966 0.810 0.658 0.963 0.949 0.964 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.7412 1.3220 1.9270 -1.2450 0.0222 0.0245 (-) 1.44 (Good) + +-=# Chain optimization cycle 13 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9986e-02 5.0000e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.0001e-01 3.2171e+00 +Hessian Eigenvalues (Plain) : 4.9963e-02 4.9985e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0000e-01 5.1273e-01 3.2432e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.760 23.650 39.330 59.642 60.123 34.614 4.505 1.353 0.053 0.000 0.092 +Spacing (Ang) : 0.232 0.173 0.225 0.148 0.196 0.288 0.191 0.182 0.178 0.130 +Gradients (eV/Ang) : 0.933 1.752 1.840 0.186 0.701 1.444 1.797 1.789 0.804 0.830 1.249 +Straightness : 1.000 0.942 0.882 0.868 0.964 0.796 0.664 0.963 0.953 0.980 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 1.2380 1.8397 1.9434 0.0146 0.0175 0.0346 (+) -0.07 (Poor) + +-=# Chain optimization cycle 14 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9938e-02 4.9995e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0001e-01 2.1163e+00 3.0392e+00 +Hessian Eigenvalues (Plain) : 4.9935e-02 4.9977e-02 4.9989e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0890e-01 2.0989e+00 3.1217e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.831 23.238 38.838 59.706 60.117 34.361 4.093 0.929 0.036 0.000 0.163 +Spacing (Ang) : 0.233 0.172 0.225 0.148 0.195 0.287 0.195 0.183 0.178 0.130 +Gradients (eV/Ang) : 0.933 0.468 0.982 0.066 0.302 0.495 0.590 0.499 0.240 0.345 1.249 +Straightness : 1.000 0.923 0.915 0.860 0.966 0.812 0.657 0.953 0.960 0.984 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.4431 0.9816 1.9464 -0.2357 0.0082 0.0087 (-) 1.28 (Good) + +-=# Chain optimization cycle 15 #=- +Time since last ComputeChain: 0.005 s +Hessian Eigenvalues (Working) : 4.9969e-02 4.9996e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0000e-01 5.0083e-01 2.4413e+00 3.1141e+00 +Hessian Eigenvalues (Plain) : 4.9950e-02 4.9975e-02 4.9996e-02 4.9999e-02 5.0000e-02... 5.0000e-01 5.0796e-01 5.1780e-01 2.4695e+00 3.1923e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- (min) ---->  (min) +Energies (kcal/mol) : 14.799 23.055 38.815 59.672 60.088 34.298 3.719 0.707 0.000 0.002 0.131 +Spacing (Ang) : 0.234 0.169 0.225 0.148 0.195 0.287 0.202 0.184 0.178 0.130 +Gradients (eV/Ang) : 0.933 0.321 1.278 0.072 0.364 0.462 0.457 0.845 0.413 0.681 1.249 +Straightness : 1.000 0.895 0.951 0.842 0.971 0.822 0.633 0.957 0.964 0.979 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.5437 1.2780 1.9514 -0.0610 0.0122 0.0123 (+) 0.52 (Good) + +-=# Chain optimization cycle 16 #=- +Time since last ComputeChain: 0.005 s +Hessian Eigenvalues (Working) : 4.9909e-02 4.9990e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0000e-01 5.0045e-01 2.0744e+00 2.2039e+00 3.1134e+00 +Hessian Eigenvalues (Plain) : 4.9910e-02 4.9962e-02 4.9978e-02 4.9996e-02 4.9999e-02... 5.0481e-01 5.0696e-01 2.1350e+00 2.2439e+00 3.1850e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.861 22.831 38.487 59.728 60.124 34.283 3.285 0.376 0.017 0.000 0.192 +Spacing (Ang) : 0.235 0.171 0.225 0.148 0.195 0.291 0.215 0.186 0.177 0.131 +Gradients (eV/Ang) : 0.933 0.295 0.515 0.038 0.139 0.063 0.780 0.699 0.169 0.153 1.249 +Straightness : 1.000 0.893 0.943 0.860 0.972 0.834 0.612 0.936 0.974 0.981 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.3167 0.7805 1.9750 -0.1615 0.0172 0.0175 (+) 1.16 (Good) + +-=# Chain optimization cycle 17 #=- +Time since last ComputeChain: 0.005 s +Hessian Eigenvalues (Working) : 4.9753e-02 4.9995e-02 5.0000e-02 5.0000e-02 5.0000e-02... 5.0039e-01 5.7740e-01 1.9928e+00 2.6541e+00 3.5611e+00 +Hessian Eigenvalues (Plain) : 4.9522e-02 4.9965e-02 4.9987e-02 4.9997e-02 4.9999e-02... 5.0589e-01 5.8477e-01 1.9711e+00 2.6878e+00 3.7622e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.866 22.673 38.428 59.726 60.118 34.292 2.529 0.064 0.002 0.000 0.197 +Spacing (Ang) : 0.239 0.176 0.227 0.149 0.195 0.295 0.233 0.189 0.177 0.132 +Gradients (eV/Ang) : 0.933 1.395 1.062 0.066 0.174 0.812 0.631 0.283 0.129 0.045 1.249 +Straightness : 1.000 0.865 0.932 0.883 0.967 0.861 0.559 0.917 0.980 0.982 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.5108 1.3946 2.0104 -0.1217 0.0245 0.0247 (+) 0.73 (Good) + +-=# Chain optimization cycle 18 #=- +Time since last ComputeChain: 0.008 s +Hessian Eigenvalues (Working) : 4.6412e-02 4.9990e-02 4.9999e-02 5.0000e-02 5.0000e-02... 5.0075e-01 1.8633e+00 2.1453e+00 2.6627e+00 3.1965e+00 +Hessian Eigenvalues (Plain) : 4.0618e-02 4.9966e-02 4.9980e-02 4.9994e-02 4.9997e-02... 5.1810e-01 1.8164e+00 2.1944e+00 2.7114e+00 3.2624e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- (min) ---->  (min) +Energies (kcal/mol) : 14.859 21.716 37.906 59.707 60.086 34.080 1.583 0.128 0.000 0.000 0.191 +Spacing (Ang) : 0.241 0.179 0.229 0.149 0.196 0.304 0.257 0.196 0.177 0.133 +Gradients (eV/Ang) : 0.933 0.339 0.619 0.072 0.095 0.446 0.288 0.590 0.122 0.130 1.249 +Straightness : 1.000 0.819 0.936 0.888 0.975 0.870 0.501 0.880 0.982 0.985 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.3002 0.6187 2.0613 -0.2327 0.0349 0.0349 (+) 1.02 (Good) + +-=# Chain optimization cycle 19 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.9074e-02 4.9982e-02 4.9999e-02 5.0000e-02 5.0000e-02... 5.2358e-01 1.8105e+00 2.3447e+00 2.6863e+00 3.1488e+00 +Hessian Eigenvalues (Plain) : 3.6734e-02 4.9946e-02 4.9988e-02 4.9992e-02 4.9997e-02... 5.3741e-01 1.8139e+00 2.3881e+00 2.7116e+00 3.2285e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- (min) ---->  (min) +Energies (kcal/mol) : 14.776 21.301 37.545 59.622 60.011 33.868 1.070 0.116 0.000 0.006 0.107 +Spacing (Ang) : 0.245 0.180 0.231 0.149 0.197 0.309 0.273 0.197 0.176 0.134 +Gradients (eV/Ang) : 0.933 0.559 0.117 0.231 0.349 0.191 0.395 0.553 0.773 0.854 1.249 +Straightness : 1.000 0.771 0.950 0.887 0.970 0.895 0.419 0.885 0.979 0.981 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.4469 0.8544 2.0904 -0.0831 0.0216 0.0494 (+) 0.83 (Good) + +-=# Chain optimization cycle 20 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 3.5751e-02 4.9991e-02 4.9999e-02 5.0000e-02 5.0001e-02... 1.4942e+00 1.9872e+00 2.3220e+00 2.8000e+00 3.0357e+00 +Hessian Eigenvalues (Plain) : 2.4590e-02 4.9949e-02 4.9986e-02 4.9990e-02 4.9997e-02... 1.5045e+00 2.1129e+00 2.3295e+00 2.8481e+00 3.0514e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.821 20.939 37.402 59.650 60.020 33.795 0.847 0.404 0.018 0.000 0.153 +Spacing (Ang) : 0.253 0.182 0.235 0.150 0.197 0.314 0.293 0.198 0.176 0.135 +Gradients (eV/Ang) : 0.933 0.536 0.642 0.043 0.168 0.309 1.215 0.846 0.536 0.377 1.249 +Straightness : 1.000 0.680 0.969 0.873 0.975 0.914 0.324 0.898 0.975 0.970 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.5190 1.2150 2.1327 -0.0784 0.0279 0.0698 (+) 0.59 (Good) + +-=# Chain optimization cycle 21 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.4860e-02 4.9990e-02 4.9999e-02 5.0000e-02 5.0001e-02... 1.8238e+00 2.2259e+00 2.5901e+00 2.7152e+00 3.1704e+00 +Hessian Eigenvalues (Plain) : 2.6428e-02 4.9958e-02 4.9984e-02 4.9993e-02 4.9996e-02... 1.8202e+00 2.2150e+00 2.5646e+00 2.7797e+00 3.2285e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.863 21.148 37.498 59.710 60.104 33.878 0.955 0.139 0.008 0.000 0.195 +Spacing (Ang) : 0.251 0.180 0.234 0.150 0.196 0.309 0.284 0.194 0.176 0.134 +Gradients (eV/Ang) : 0.933 0.094 0.053 0.313 0.533 0.083 0.161 0.243 0.089 0.115 1.249 +Straightness : 1.000 0.715 0.964 0.871 0.981 0.903 0.353 0.906 0.976 0.981 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.1871 0.5331 2.1079 -0.0015 0.0147 0.0988 (+) 1.28 (Good) + +-=# Chain optimization cycle 22 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.2719e-02 4.9987e-02 4.9999e-02 5.0000e-02 5.0000e-02... 1.8071e+00 2.2152e+00 2.5047e+00 2.7949e+00 2.9633e+00 +Hessian Eigenvalues (Plain) : 2.7372e-02 4.9953e-02 4.9985e-02 4.9993e-02 4.9995e-02... 1.7994e+00 2.1794e+00 2.4501e+00 2.8850e+00 2.9800e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (max) <---- <---- <---- (min) ---->  (min) +Energies (kcal/mol) : 14.862 21.255 37.566 59.745 60.285 33.870 1.079 0.049 0.000 0.005 0.194 +Spacing (Ang) : 0.251 0.179 0.231 0.150 0.198 0.306 0.282 0.191 0.177 0.134 +Gradients (eV/Ang) : 0.933 0.212 0.066 0.667 1.164 0.237 0.273 0.166 0.109 0.166 1.249 +Straightness : 1.000 0.713 0.962 0.893 0.951 0.924 0.345 0.913 0.978 0.985 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.3399 1.1637 2.0997 0.0380 0.0095 0.1341 (+) -1.63 (Reject) +Reducing trust radius to 4.7e-03 and rejecting step + +-=# Chain optimization cycle 23 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.2719e-02 4.9987e-02 4.9999e-02 5.0000e-02 5.0000e-02... 1.8071e+00 2.2152e+00 2.5047e+00 2.7949e+00 2.9633e+00 +Hessian Eigenvalues (Plain) : 2.7372e-02 4.9953e-02 4.9985e-02 4.9993e-02 4.9995e-02... 1.7994e+00 2.1794e+00 2.4501e+00 2.8850e+00 2.9800e+00 +--== Images set to Climbing Mode: 4 ==-- +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.864 21.147 37.502 59.694 60.075 33.876 0.954 0.109 0.006 0.000 0.196 +Spacing (Ang) : 0.251 0.180 0.233 0.150 0.197 0.309 0.285 0.193 0.176 0.134 +Gradients (eV/Ang) : 0.933 0.114 0.040 0.192 1.071 0.114 0.136 0.181 0.067 0.072 1.249 +Straightness : 1.000 0.708 0.963 0.884 0.968 0.915 0.343 0.908 0.977 0.982 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.2209 1.0713 2.1085 -0.0079 0.0046 0.0047 (-) 0.43 (Okay) + +-=# Chain optimization cycle 24 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.3160e-02 4.8976e-02 4.9994e-02 5.0000e-02 5.0002e-02... 2.2116e+00 2.4673e+00 2.7286e+00 2.9234e+00 3.9728e+00 +Hessian Eigenvalues (Plain) : 2.7574e-02 4.9963e-02 4.9980e-02 4.9992e-02 4.9996e-02... 2.0343e+00 2.1784e+00 2.4412e+00 2.7717e+00 2.9867e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.865 21.141 37.504 59.707 60.429 33.873 0.945 0.087 0.005 0.000 0.197 +Spacing (Ang) : 0.252 0.180 0.233 0.145 0.202 0.309 0.286 0.193 0.176 0.134 +Gradients (eV/Ang) : 0.933 0.087 0.057 0.378 1.062 0.077 0.154 0.151 0.051 0.047 1.249 +Straightness : 1.000 0.701 0.964 0.888 0.964 0.919 0.330 0.912 0.978 0.982 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.2293 1.0623 2.1097 0.0288 0.0049 0.0047 (=) 0.87 (Good) + +-=# Chain optimization cycle 25 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.2733e-02 4.9964e-02 4.9999e-02 5.0001e-02 5.0012e-02... 1.8143e+00 2.2155e+00 2.5688e+00 2.8657e+00 3.0819e+00 +Hessian Eigenvalues (Plain) : 7.9074e-03 2.8221e-02 4.9963e-02 4.9985e-02 4.9993e-02... 2.1774e+00 2.3516e+00 2.6595e+00 2.9678e+00 7.3522e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.864 21.135 37.503 59.672 60.789 33.876 0.933 0.071 0.003 0.000 0.196 +Spacing (Ang) : 0.252 0.180 0.233 0.139 0.208 0.309 0.287 0.192 0.176 0.134 +Gradients (eV/Ang) : 0.933 0.073 0.045 0.075 0.884 0.061 0.101 0.179 0.090 0.118 1.249 +Straightness : 1.000 0.696 0.966 0.882 0.973 0.915 0.321 0.915 0.979 0.981 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.1806 0.8839 2.1105 0.0274 0.0067 0.0067 (+) 0.94 (Good) + +-=# Chain optimization cycle 26 #=- +Time since last ComputeChain: 0.008 s +Hessian Eigenvalues (Working) : 4.2635e-02 4.9747e-02 4.9996e-02 5.0000e-02 5.0012e-02... 2.2089e+00 2.5249e+00 2.6798e+00 2.9482e+00 3.1772e+00 +Hessian Eigenvalues (Plain) : 2.6317e-03 2.8123e-02 4.9962e-02 4.9983e-02 4.9993e-02... 2.1662e+00 2.1990e+00 2.5129e+00 2.9844e+00 3.8768e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.866 21.128 37.500 59.664 61.363 33.886 0.927 0.054 0.003 0.000 0.197 +Spacing (Ang) : 0.253 0.180 0.233 0.129 0.218 0.308 0.288 0.192 0.176 0.134 +Gradients (eV/Ang) : 0.933 0.076 0.029 0.135 0.767 0.064 0.099 0.170 0.036 0.052 1.249 +Straightness : 1.000 0.690 0.968 0.882 0.975 0.915 0.307 0.920 0.979 0.981 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.1587 0.7670 2.1116 0.0480 0.0102 0.0095 (+) 0.97 (Good) + +-=# Chain optimization cycle 27 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.2825e-02 4.9982e-02 4.9994e-02 5.0000e-02 5.0013e-02... 2.2145e+00 2.5110e+00 2.7028e+00 2.9254e+00 3.4386e+00 +Hessian Eigenvalues (Plain) :-4.6174e-01 2.0643e-02 3.0860e-02 4.9941e-02 4.9971e-02... 1.8053e+00 2.1551e+00 2.1956e+00 2.5239e+00 2.9857e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.866 21.122 37.496 59.642 61.956 33.907 0.913 0.032 0.001 0.000 0.198 +Spacing (Ang) : 0.254 0.180 0.233 0.116 0.231 0.309 0.290 0.191 0.177 0.134 +Gradients (eV/Ang) : 0.933 0.216 0.033 0.079 0.574 0.279 0.107 0.106 0.042 0.045 1.249 +Straightness : 1.000 0.677 0.971 0.889 0.974 0.913 0.289 0.927 0.979 0.981 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.1646 0.5738 2.1143 0.0493 0.0140 0.0134 (+) 0.86 (Good) + +-=# Chain optimization cycle 28 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.2698e-02 4.9900e-02 4.9997e-02 5.0001e-02 5.0013e-02... 2.2139e+00 2.5068e+00 2.7167e+00 2.9214e+00 3.2664e+00 +Hessian Eigenvalues (Plain) :-7.4782e-01 1.2867e-02 2.8671e-02 4.9926e-02 4.9971e-02... 1.8069e+00 2.1552e+00 2.1947e+00 2.5171e+00 2.9854e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.865 21.133 37.496 59.611 62.421 33.960 0.880 0.012 0.001 0.000 0.196 +Spacing (Ang) : 0.255 0.181 0.232 0.097 0.251 0.307 0.294 0.190 0.177 0.134 +Gradients (eV/Ang) : 0.933 0.536 0.137 0.038 0.228 0.659 0.086 0.155 0.145 0.121 1.249 +Straightness : 1.000 0.668 0.967 0.903 0.963 0.926 0.253 0.934 0.979 0.981 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.2338 0.6585 2.1177 0.0418 0.0194 0.0189 (+) -0.76 (Poor) + +-=# Chain optimization cycle 29 #=- +Time since last ComputeChain: 0.007 s +Hessian Eigenvalues (Working) : 4.2810e-02 4.9992e-02 4.9998e-02 5.0012e-02 5.0013e-02... 2.2459e+00 2.5068e+00 2.7229e+00 2.9210e+00 3.2176e+00 +Hessian Eigenvalues (Plain) : 7.4368e-05 2.7837e-02 4.9855e-02 4.9971e-02 4.9993e-02... 2.1524e+00 2.1890e+00 2.5259e+00 2.9851e+00 1.5486e+01 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- <---- <---- <---- (min)  (min) +Energies (kcal/mol) : 14.866 21.063 37.483 59.607 62.525 33.893 0.849 0.004 0.002 0.000 0.198 +Spacing (Ang) : 0.257 0.181 0.233 0.088 0.261 0.308 0.298 0.190 0.177 0.134 +Gradients (eV/Ang) : 0.933 0.069 0.076 0.182 0.239 0.079 0.081 0.039 0.164 0.074 1.249 +Straightness : 1.000 0.646 0.974 0.909 0.960 0.923 0.233 0.937 0.980 0.980 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.1116 0.2388 2.1244 -0.0090 0.0099 0.0095 (-) 1.05 (Good) + +-=# Chain optimization cycle 30 #=- +Time since last ComputeChain: 0.006 s +Hessian Eigenvalues (Working) : 4.2641e-02 4.9994e-02 5.0003e-02 5.0011e-02 5.0014e-02... 2.4226e+00 2.5107e+00 2.7159e+00 2.9327e+00 3.2321e+00 +Hessian Eigenvalues (Plain) : 1.9813e-05 2.8146e-02 4.9854e-02 4.9974e-02 4.9995e-02... 2.1460e+00 2.1928e+00 2.5153e+00 2.9851e+00 3.3583e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- <---- (min) (max) (min)  (min) +Energies (kcal/mol) : 14.857 20.949 37.417 59.623 62.524 33.874 0.733 0.000 0.014 0.002 0.189 +Spacing (Ang) : 0.259 0.182 0.232 0.081 0.268 0.310 0.305 0.189 0.177 0.134 +Gradients (eV/Ang) : 0.933 0.197 0.032 0.535 0.231 0.247 0.059 0.189 0.438 0.306 1.249 +Straightness : 1.000 0.616 0.972 0.921 0.955 0.922 0.195 0.942 0.977 0.983 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.2482 0.5354 2.1379 -0.0185 0.0089 0.0134 (+) 0.80 (Good) + +-=# Chain optimization cycle 31 #=- +Time since last ComputeChain: 0.010 s +Hessian Eigenvalues (Working) : 3.6599e-02 4.9997e-02 5.0000e-02 5.0010e-02 5.0013e-02... 2.3533e+00 2.5096e+00 2.7145e+00 2.9407e+00 3.2133e+00 +Hessian Eigenvalues (Plain) : 1.0977e-05 2.9295e-02 4.9837e-02 4.9978e-02 4.9995e-02... 2.1223e+00 2.1905e+00 2.4996e+00 2.6675e+00 2.9915e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- <---- (min) (max) (min)  (min) +Energies (kcal/mol) : 14.862 20.893 37.390 59.574 62.517 33.848 0.686 0.001 0.004 0.000 0.193 +Spacing (Ang) : 0.260 0.182 0.233 0.080 0.269 0.311 0.309 0.189 0.177 0.134 +Gradients (eV/Ang) : 0.933 0.077 0.043 0.237 0.076 0.060 0.107 0.046 0.272 0.199 1.249 +Straightness : 1.000 0.605 0.972 0.917 0.955 0.928 0.176 0.940 0.981 0.979 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.1239 0.2716 2.1450 -0.0240 0.0045 0.0189 (+) 1.01 (Good) + +-=# Chain optimization cycle 32 #=- +Time since last ComputeChain: 0.009 s +Hessian Eigenvalues (Working) : 3.7141e-02 4.9997e-02 5.0000e-02 5.0011e-02 5.0013e-02... 2.4902e+00 2.6042e+00 2.7385e+00 2.9155e+00 3.1910e+00 +Hessian Eigenvalues (Plain) : 9.6101e-06 3.1167e-02 4.9838e-02 4.9978e-02 4.9994e-02... 2.1581e+00 2.1931e+00 2.5279e+00 2.6558e+00 2.9892e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- <---- (min) ----> ---->  (min) +Energies (kcal/mol) : 14.864 20.899 37.390 59.646 62.567 33.840 0.686 0.000 0.011 0.017 0.196 +Spacing (Ang) : 0.260 0.182 0.234 0.083 0.267 0.311 0.311 0.188 0.177 0.134 +Gradients (eV/Ang) : 0.933 0.081 0.142 0.666 0.468 0.099 0.086 0.032 0.330 0.388 1.249 +Straightness : 1.000 0.602 0.978 0.902 0.961 0.935 0.166 0.944 0.978 0.982 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.2547 0.6657 2.1473 0.0107 0.0051 0.0267 (+) -1.20 (Reject) +Reducing trust radius to 2.5e-03 and rejecting step + +-=# Chain optimization cycle 33 #=- +Time since last ComputeChain: 0.011 s +Hessian Eigenvalues (Working) : 3.7141e-02 4.9997e-02 5.0000e-02 5.0011e-02 5.0013e-02... 2.4902e+00 2.6042e+00 2.7385e+00 2.9155e+00 3.1910e+00 +Hessian Eigenvalues (Plain) : 9.6101e-06 3.1167e-02 4.9838e-02 4.9978e-02 4.9994e-02... 2.1581e+00 2.1931e+00 2.5279e+00 2.6558e+00 2.9892e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min) ----> ----> ----> (^_^) <---- <---- <---- (min) ---->  (min) +Energies (kcal/mol) : 14.866 20.898 37.395 59.575 62.530 33.849 0.689 0.004 0.000 0.002 0.197 +Spacing (Ang) : 0.260 0.182 0.233 0.081 0.268 0.311 0.310 0.189 0.177 0.134 +Gradients (eV/Ang) : 0.933 0.044 0.059 0.244 0.205 0.058 0.054 0.040 0.120 0.150 1.249 +Straightness : 1.000 0.604 0.975 0.910 0.958 0.931 0.172 0.942 0.979 0.982 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.1081 0.2436 2.1460 -0.0007 0.0026 0.0025 (-) 0.26 (Okay) + +-=# Chain optimization cycle 34 #=- +Time since last ComputeChain: 0.007 s +Hessian Eigenvalues (Working) : 3.7140e-02 4.9996e-02 4.9999e-02 5.0010e-02 5.0012e-02... 2.5086e+00 2.6180e+00 2.7193e+00 2.8619e+00 3.1736e+00 +Hessian Eigenvalues (Plain) : 9.6416e-06 3.1163e-02 4.9816e-02 4.9979e-02 4.9995e-02... 2.1803e+00 2.2107e+00 2.5318e+00 2.6046e+00 2.9754e+00 +Image Number : 0 1 2 3 4 5 6 7 8 9 10 +  (min)  ---->  ---->  ----> (^_^)  <---- <---- <----  (min)  ---->  (min) +Energies (kcal/mol) : 14.868 20.894 37.395 59.560 62.527 33.850 0.687 0.003 0.000 0.001 0.199 +Spacing (Ang) : 0.261 0.182 0.233 0.082 0.267 0.311 0.311 0.188 0.177 0.134 +Gradients (eV/Ang) : 0.933 0.015 0.021 0.017 0.031 0.010 0.048 0.035 0.008 0.009 1.249 +Straightness : 1.000 0.602 0.974 0.911 0.959 0.930 0.164 0.943 0.980 0.981 1.000 + + GAvg(eV/Ang) GMax(eV/Ang) Length(Ang) DeltaE(kcal) RMSD(Ang) TrustRad(Ang) Step Quality +@ 0.0215 0.0479 2.1468 -0.0039 0.0015 0.0025 (=) 1.60 (Good) +--== Optimization Converged. ==-- + + #==========================================================================# + #| If this code has benefited your research, please support us by citing: |# + #| |# + #| Wang, L.-P.; Song, C.C. (2016) "Geometry optimization made simple with |# + #| translation and rotation coordinates", J. Chem, Phys. 144, 214108. |# + #| http://dx.doi.org/10.1063/1.4952956 |# + #==========================================================================# + Time elapsed since start of OptimizeChain: 1438.013 seconds diff --git a/examples/1-simple-examples/hcn_hnc_neb/terachem/output.2024-11-13/tera.tmp.tar.gz b/examples/1-simple-examples/hcn_hnc_neb/terachem/output.2024-11-13/tera.tmp.tar.gz new file mode 100644 index 00000000..07b4f8fc Binary files /dev/null and b/examples/1-simple-examples/hcn_hnc_neb/terachem/output.2024-11-13/tera.tmp.tar.gz differ diff --git a/examples/1-simple-examples/hcn_hnc_neb/terachem/output.2024-11-13/tera.tsClimb.xyz b/examples/1-simple-examples/hcn_hnc_neb/terachem/output.2024-11-13/tera.tsClimb.xyz new file mode 100644 index 00000000..2d6eece6 --- /dev/null +++ b/examples/1-simple-examples/hcn_hnc_neb/terachem/output.2024-11-13/tera.tsClimb.xyz @@ -0,0 +1,5 @@ +3 +Climbing Image - Chain 34 Image 4 Energy -93.2928355046 (+62.527 kcal/mol) RMSGrad 0.031 eV/Ang +C -0.0596233087 -0.6847046582 0.0000001804 +N -0.6417978684 0.3777054764 -0.0000002473 +H 0.7014211782 0.3069991837 0.0000000673 diff --git a/examples/1-simple-examples/hcn_hnc_neb/terachem/tera.tsClimb.xyz b/examples/1-simple-examples/hcn_hnc_neb/terachem/tera.tsClimb.xyz deleted file mode 100644 index d4ffcf5d..00000000 --- a/examples/1-simple-examples/hcn_hnc_neb/terachem/tera.tsClimb.xyz +++ /dev/null @@ -1,5 +0,0 @@ -3 -Climbing Image - Chain 34 Image 4 Energy -93.2928354983 (+62.527 kcal/mol) RMSGrad 0.031 eV/Ang -C -0.0596235578 -0.6847055280 -0.0000000262 -N -0.6417967105 0.3777057736 -0.0000000007 -H 0.7014202670 0.3069997560 0.0000000269 diff --git a/examples/1-simple-examples/hcn_hnc_ts/gaussian/command.sh b/examples/1-simple-examples/hcn_hnc_ts/gaussian/command.sh new file mode 100644 index 00000000..18f65995 --- /dev/null +++ b/examples/1-simple-examples/hcn_hnc_ts/gaussian/command.sh @@ -0,0 +1,2 @@ +geometric-optimize --transition yes --hessian first+last --engine gaussian start.gjf + diff --git a/examples/1-simple-examples/hcn_hnc_ts/gaussian/output.2024-11-15/start.tmp.tar.gz b/examples/1-simple-examples/hcn_hnc_ts/gaussian/output.2024-11-15/start.tmp.tar.gz new file mode 100644 index 00000000..7d7d2f95 Binary files /dev/null and b/examples/1-simple-examples/hcn_hnc_ts/gaussian/output.2024-11-15/start.tmp.tar.gz differ diff --git a/examples/1-simple-examples/hcn_hnc_ts/gaussian/output.2024-11-15/start.vdata_first b/examples/1-simple-examples/hcn_hnc_ts/gaussian/output.2024-11-15/start.vdata_first new file mode 100644 index 00000000..6b17b6d2 --- /dev/null +++ b/examples/1-simple-examples/hcn_hnc_ts/gaussian/output.2024-11-15/start.vdata_first @@ -0,0 +1,69 @@ + #==========================================# + #| File containing vibrational modes |# + #| generated by geomeTRIC and |# + #| readable by ForceBalance |# + #| |# + #| Octothorpes are comments |# + #| This file should be formatted like so: |# + #| (Full XYZ file for the molecule) |# + #| Number of atoms |# + #| Comment line |# + #| a1 x1 y1 z1 (xyz for atom 1) |# + #| a2 x2 y2 z2 (xyz for atom 2) |# + #| |# + #| These coords will be actually used |# + #| |# + #| (Followed by vibrational modes) |# + #| Do not use mass-weighted coordinates |# + #| ... |# + #| v (Eigenvalue in wavenumbers) |# + #| dx1 dy1 dz1 (Eigenvector for atom 1) |# + #| dx2 dy2 dz2 (Eigenvector for atom 2) |# + #| ... |# + #| (Empty line is optional) |# + #| v (Eigenvalue) |# + #| dx1 dy1 dz1 (Eigenvector for atom 1) |# + #| dx2 dy2 dz2 (Eigenvector for atom 2) |# + #| ... |# + #| and so on |# + #| |# + #| Please list freqs in increasing order |# + #==========================================# + +# +# == Summary of harmonic free energy analysis == +# Note: Rotational symmetry is set to 1 regardless of true symmetry +# 1 Imaginary Frequencies (cm^-1): 732.064i +# Note: Free energy does not include contribution from imaginary mode(s) +# +# Free energy contributions calculated at @ 300.00 K: +# Zero-point vibrational energy: 4.8015 kcal/mol +# H (Trans + Rot + Vib = Tot): 1.4904 + 0.8942 + 0.0329 = 2.4176 kcal/mol +# S (Trans + Rot + Vib = Tot): 35.8748 + 17.0348 + 0.1346 = 53.0442 cal/mol/K +# TS (Trans + Rot + Vib = Tot): 10.7624 + 5.1104 + 0.0404 = 15.9133 kcal/mol +# +# Ground State Electronic Energy : E0 = -92.20273240 au ( -57858.0881 kcal/mol) +# Free Energy Correction (Harmonic) : ZPVE + [H-TS]_T,R,V = -0.01385503 au ( -8.6942 kcal/mol) +# Gibbs Free Energy (Harmonic) : E0 + ZPVE + [H-TS]_T,R,V = -92.21658742 au ( -57866.7823 kcal/mol) +# + +3 +Iteration 0 Energy -92.20273240 + C 0.0000000000 0.0000000000 0.0000000000 + N 0.0000000000 0.0000000000 1.1483800000 + H -1.5853600000 0.0000000000 1.1483800000 + + -732.063592 + 0.065970 -0.000000 -0.019387 +-0.114909 -0.000000 -0.024353 + 0.810711 -0.000000 0.569405 + + 915.296613 +-0.085348 -0.000000 0.034037 + 0.025034 -0.000000 0.023826 + 0.669101 -0.000000 -0.736659 + + 2443.424288 + 0.004691 0.000000 0.754299 + 0.002103 0.000000 -0.649710 +-0.085113 0.000000 0.040487 diff --git a/examples/1-simple-examples/hcn_hnc_ts/gaussian/output.2024-11-15/start.vdata_last b/examples/1-simple-examples/hcn_hnc_ts/gaussian/output.2024-11-15/start.vdata_last new file mode 100644 index 00000000..98b6e930 --- /dev/null +++ b/examples/1-simple-examples/hcn_hnc_ts/gaussian/output.2024-11-15/start.vdata_last @@ -0,0 +1,69 @@ + #==========================================# + #| File containing vibrational modes |# + #| generated by geomeTRIC and |# + #| readable by ForceBalance |# + #| |# + #| Octothorpes are comments |# + #| This file should be formatted like so: |# + #| (Full XYZ file for the molecule) |# + #| Number of atoms |# + #| Comment line |# + #| a1 x1 y1 z1 (xyz for atom 1) |# + #| a2 x2 y2 z2 (xyz for atom 2) |# + #| |# + #| These coords will be actually used |# + #| |# + #| (Followed by vibrational modes) |# + #| Do not use mass-weighted coordinates |# + #| ... |# + #| v (Eigenvalue in wavenumbers) |# + #| dx1 dy1 dz1 (Eigenvector for atom 1) |# + #| dx2 dy2 dz2 (Eigenvector for atom 2) |# + #| ... |# + #| (Empty line is optional) |# + #| v (Eigenvalue) |# + #| dx1 dy1 dz1 (Eigenvector for atom 1) |# + #| dx2 dy2 dz2 (Eigenvector for atom 2) |# + #| ... |# + #| and so on |# + #| |# + #| Please list freqs in increasing order |# + #==========================================# + +# +# == Summary of harmonic free energy analysis == +# Note: Rotational symmetry is set to 1 regardless of true symmetry +# 1 Imaginary Frequencies (cm^-1): 1216.212i +# Note: Free energy does not include contribution from imaginary mode(s) +# +# Free energy contributions calculated at @ 300.00 K: +# Zero-point vibrational energy: 6.5467 kcal/mol +# H (Trans + Rot + Vib = Tot): 1.4904 + 0.8942 + 0.0003 = 2.3849 kcal/mol +# S (Trans + Rot + Vib = Tot): 35.8748 + 16.3846 + 0.0010 = 52.2604 cal/mol/K +# TS (Trans + Rot + Vib = Tot): 10.7624 + 4.9154 + 0.0003 = 15.6781 kcal/mol +# +# Ground State Electronic Energy : E0 = -92.24604267 au ( -57885.2657 kcal/mol) +# Free Energy Correction (Harmonic) : ZPVE + [H-TS]_T,R,V = -0.01075121 au ( -6.7465 kcal/mol) +# Gibbs Free Energy (Harmonic) : E0 + ZPVE + [H-TS]_T,R,V = -92.25679388 au ( -57892.0122 kcal/mol) +# + +3 +Iteration 16 Energy -92.24604267 (Optimized Structure) + C -0.1705325440 -0.0001717876 0.0086635780 + N -0.0231012720 -0.0001718388 1.1821174157 + H -1.2682502020 -0.0001716727 0.5254929545 + +-1216.211630 +-0.068043 0.000000 0.062502 + 0.074164 -0.000000 0.016079 +-0.219818 0.000000 -0.968186 + + 2126.628173 + 0.100020 -0.000000 0.721950 +-0.096999 0.000000 -0.632509 + 0.156105 -0.000000 0.186921 + + 2452.862990 + 0.062090 -0.000000 -0.003011 + 0.017332 -0.000000 -0.010683 +-0.980686 0.000000 0.184329 diff --git a/examples/1-simple-examples/hcn_hnc_ts/gaussian/start.gjf b/examples/1-simple-examples/hcn_hnc_ts/gaussian/start.gjf new file mode 100644 index 00000000..e982e0f4 --- /dev/null +++ b/examples/1-simple-examples/hcn_hnc_ts/gaussian/start.gjf @@ -0,0 +1,10 @@ +%Mem=4GB +# hf/3-21g Force=NoStep SCF=(XQC, VeryTightLinEq) + +Downloaded from PubChem + +0 1 + C 0.0000000000 0.0000000000 0.0000000000 + N 0.0000000000 0.0000000000 1.1483800000 + H -1.5853600000 0.0000000000 1.1483800000 + diff --git a/examples/1-simple-examples/hcn_hnc_ts/psi4/hcn.log b/examples/1-simple-examples/hcn_hnc_ts/psi4/hcn.log deleted file mode 100644 index ecfbe938..00000000 --- a/examples/1-simple-examples/hcn_hnc_ts/psi4/hcn.log +++ /dev/null @@ -1,138 +0,0 @@ -geometric-optimize called with the following command line: -/home/leeping/opt/miniconda3/envs/transition/bin/geometric-optimize --transition --hessian first+last --engine psi4 hcn.psi4in - - ())))))))))))))))/ - ())))))))))))))))))))))))), - *))))))))))))))))))))))))))))))))) - #, ()))))))))/ .)))))))))), - #%%%%, ()))))) .))))))))* - *%%%%%%, )) .. ,))))))). - *%%%%%%, ***************/. .))))))) - #%%/ (%%%%%%, /*********************. ))))))) - .%%%%%%# *%%%%%%, *******/, **********, .)))))) - .%%%%%%/ *%%%%%%, ** ******** .)))))) - ## .%%%%%%/ (%%%%%%, ,****** /))))) - %%%%%% .%%%%%%# *%%%%%%, ,/////. ****** )))))) - #% %% .%%%%%%/ *%%%%%%, ////////, *****/ ,))))) - #%% %%% %%%# .%%%%%%/ (%%%%%%, ///////. /***** ))))). - #%%%%. %%%%%# /%%%%%%* #%%%%%% /////) ****** ))))), - #%%%%##% %%%# .%%%%%%/ (%%%%%%, ///////. /***** ))))). - ## %%% .%%%%%%/ *%%%%%%, ////////. *****/ ,))))) - #%%%%# /%%%%%%/ (%%%%%% /)/)// ****** )))))) - ## .%%%%%%/ (%%%%%%, ******* )))))) - .%%%%%%/ *%%%%%%, **. /******* .)))))) - *%%%%%%/ (%%%%%% ********/*..,*/********* *)))))) - #%%/ (%%%%%%, *********************/ ))))))) - *%%%%%%, ,**************/ ,))))))/ - (%%%%%% () )))))))) - #%%%%, ()))))) ,)))))))), - #, ()))))))))) ,)))))))))). - ()))))))))))))))))))))))))))))))/ - ())))))))))))))))))))))))). - ())))))))))))))), - --=#  geomeTRIC started. Version: 0.9.7.2+98.ga48b1c0.dirty  #=- - Transition state optimization requested. - Hessian will be computed for both first and last step. -Psi4 engine selected. Expecting Psi4 input for gradient calculation. -9 internal coordinates being used (instead of 9 Cartesians) -Internal coordinate system (atoms numbered from 1): -Distance 1-2 -Cartesian-X 3 -Cartesian-Y 3 -Cartesian-Z 3 -Translation-X 1-2 -Translation-Y 1-2 -Translation-Z 1-2 -Rotation-A 1-2 -Rotation-B 1-2 -Rotation-C 1-2 - : 1 - : 1 - : 1 - : 1 - : 1 - : 1 - : 1 - : 1 - : 1 - : 1 -Coordinates for Hessian not found, recalculating. -Calculating Cartesian Hessian using finite difference on Cartesian gradients - -== Summary of harmonic free energy analysis == -Note: Rotational symmetry is set to 1 regardless of true symmetry -Note: Free energy does not include contribution from 1 imaginary mode(s) - -Gibbs free energy contributions calculated at @ 300.00 K: -Zero-point vibrational energy: 4.8009 kcal/mol -H (Trans + Rot + Vib = Tot): 1.4904 + 0.8942 + 0.0330 = 2.4176 kcal/mol -S (Trans + Rot + Vib = Tot): 35.8748 + 17.0348 + 0.1348 = 53.0444 cal/mol/K -TS (Trans + Rot + Vib = Tot): 10.7624 + 5.1104 + 0.0404 = 15.9133 kcal/mol - -Ground State Electronic Energy : E0 = -92.20270517 au ( -57858.0710 kcal/mol) -Free Energy Correction (Harmonic) : ZPVE + [H-TS]_T,R,V = -0.01385606 au ( -8.6948 kcal/mol) -Gibbs Free Energy (Harmonic) : E0 + ZPVE + [H-TS]_T,R,V = -92.21656123 au ( -57866.7658 kcal/mol) - -Vibrational analysis written to hcn.vdata_first -Step 0 : Gradient = 1.292e-01/1.579e-01 (rms/max) Energy = -92.2027051730 -Hessian Eigenvalues: -2.23091e-01 -1.23451e-04 6.11182e-07 ... 7.23414e-02 9.12076e-02 1.46119e+00 -Step 1 : Displace = 1.005e-02/1.146e-02 (rms/max) Trust = 1.000e-02 (=) Grad = 1.158e-01/1.401e-01 (rms/max) E (change) = -92.2033241542 (-6.190e-04) Quality = 1.003 -Hessian Eigenvalues: -2.21662e-01 -1.28512e-04 6.03160e-07 ... 7.24776e-02 9.12071e-02 1.44574e+00 -Step 2 : Displace = 1.453e-02/1.576e-02 (rms/max) Trust = 1.414e-02 (+) Grad = 1.005e-01/1.193e-01 (rms/max) E (change) = -92.2039124231 (-5.883e-04) Quality = 1.016 -Hessian Eigenvalues: -2.21346e-01 -1.28404e-04 6.03629e-07 ... 7.21907e-02 9.12071e-02 1.42006e+00 -Step 3 : Displace = 2.104e-02/2.369e-02 (rms/max) Trust = 2.000e-02 (+) Grad = 8.480e-02/9.732e-02 (rms/max) E (change) = -92.2044986528 (-5.862e-04) Quality = 1.034 -Hessian Eigenvalues: -2.27520e-01 -1.28350e-04 6.03695e-07 ... 7.02780e-02 9.12071e-02 1.40673e+00 -Step 4 : Displace = 3.049e-02/3.597e-02 (rms/max) Trust = 2.828e-02 (+) Grad = 7.111e-02/8.820e-02 (rms/max) E (change) = -92.2055780484 (-1.079e-03) Quality = 1.043 -Hessian Eigenvalues: -2.46597e-01 -1.28320e-04 6.03381e-07 ... 6.62606e-02 9.12070e-02 1.40698e+00 -Step 5 : Displace = 3.291e-02/4.033e-02 (rms/max) Trust = 3.000e-02 (+) Grad = 6.245e-02/8.352e-02 (rms/max) E (change) = -92.2076818859 (-2.104e-03) Quality = 1.029 -Hessian Eigenvalues: -2.74679e-01 -1.28208e-04 6.03480e-07 ... 6.23254e-02 9.12070e-02 1.40370e+00 -Step 6 : Displace = 3.003e-02/3.775e-02 (rms/max) Trust = 3.000e-02 (=) Grad = 5.717e-02/7.924e-02 (rms/max) E (change) = -92.2107063662 (-3.024e-03) Quality = 1.015 -Hessian Eigenvalues: -3.04443e-01 -1.28128e-04 6.03393e-07 ... 6.00752e-02 9.12070e-02 1.39857e+00 -Step 7 : Displace = 3.006e-02/3.829e-02 (rms/max) Trust = 3.000e-02 (=) Grad = 5.303e-02/7.474e-02 (rms/max) E (change) = -92.2149293327 (-4.223e-03) Quality = 1.008 -Hessian Eigenvalues: -3.33277e-01 -1.28077e-04 6.03259e-07 ... 6.16177e-02 9.12070e-02 1.39497e+00 -Step 8 : Displace = 3.245e-02/4.108e-02 (rms/max) Trust = 3.000e-02 (=) Grad = 4.895e-02/6.912e-02 (rms/max) E (change) = -92.2210749285 (-6.146e-03) Quality = 1.001 -Hessian Eigenvalues: -3.57940e-01 -1.28027e-04 6.03201e-07 ... 8.10779e-02 9.12070e-02 1.39556e+00 -Step 9 : Displace = 3.066e-02/4.078e-02 (rms/max) Trust = 3.000e-02 (=) Grad = 4.381e-02/6.157e-02 (rms/max) E (change) = -92.2286542825 (-7.579e-03) Quality = 0.988 -Hessian Eigenvalues: -3.57073e-01 -1.27877e-04 6.03319e-07 ... 9.12069e-02 1.24110e-01 1.39558e+00 -Step 10 : Displace = 3.001e-02/4.240e-02 (rms/max) Trust = 3.000e-02 (=) Grad = 3.699e-02/5.218e-02 (rms/max) E (change) = -92.2354681760 (-6.814e-03) Quality = 0.984 -Hessian Eigenvalues: -3.57143e-01 -1.27834e-04 6.03531e-07 ... 9.12069e-02 1.62446e-01 1.39959e+00 -Step 11 : Displace = 3.006e-02/4.226e-02 (rms/max) Trust = 3.000e-02 (=) Grad = 2.805e-02/3.957e-02 (rms/max) E (change) = -92.2410299510 (-5.562e-03) Quality = 0.975 -Hessian Eigenvalues: -3.51567e-01 -1.27755e-04 6.03531e-07 ... 9.12070e-02 2.11651e-01 1.39963e+00 -Step 12 : Displace = 3.023e-02/4.175e-02 (rms/max) Trust = 3.000e-02 (=) Grad = 1.606e-02/2.267e-02 (rms/max) E (change) = -92.2447655582 (-3.736e-03) Quality = 0.945 -Hessian Eigenvalues: -3.39580e-01 -1.27731e-04 6.03531e-07 ... 9.12070e-02 2.82854e-01 1.39969e+00 -Step 13 : Displace = 3.033e-02/4.114e-02 (rms/max) Trust = 3.000e-02 (=) Grad = 2.347e-03/2.840e-03 (rms/max) E (change) = -92.2460613823 (-1.296e-03) Quality = 0.789 -Hessian Eigenvalues: -3.16180e-01 -1.27757e-04 6.03540e-07 ... 9.12070e-02 3.94263e-01 1.39972e+00 -Step 14 : Displace = 5.125e-03/6.014e-03 (rms/max) Trust = 3.000e-02 (=) Grad = 8.321e-04/1.105e-03 (rms/max) E (change) = -92.2460246671 (+3.672e-05) Quality = 1.407 -Hessian Eigenvalues: -2.29802e-01 -1.26223e-03 -1.27580e-04 ... 9.12070e-02 3.93642e-01 1.40299e+00 -Step 15 : Displace = 2.491e-03/2.617e-03 (rms/max) Trust = 3.000e-02 (=) Grad = 2.001e-04/2.253e-04 (rms/max) E (change) = -92.2460195255 (+5.142e-06) Quality = 1.023 -Hessian Eigenvalues: -2.26454e-01 -1.27098e-03 -1.28207e-04 ... 9.12070e-02 3.96285e-01 1.40271e+00 -Step 16 : Displace = 2.407e-04/3.294e-04 (rms/max) Trust = 3.000e-02 (=) Grad = 4.070e-05/4.984e-05 (rms/max) E (change) = -92.2460195996 (-7.413e-08) Quality = 0.759 -Hessian Eigenvalues: -2.26454e-01 -1.27098e-03 -1.28207e-04 ... 9.12070e-02 3.96285e-01 1.40271e+00 -Converged! =D -Calculating Cartesian Hessian using finite difference on Cartesian gradients - -== Summary of harmonic free energy analysis == -Note: Rotational symmetry is set to 1 regardless of true symmetry -Note: Free energy does not include contribution from 1 imaginary mode(s) - -Gibbs free energy contributions calculated at @ 300.00 K: -Zero-point vibrational energy: 6.5458 kcal/mol -H (Trans + Rot + Vib = Tot): 1.4904 + 0.8942 + 0.0003 = 2.3849 kcal/mol -S (Trans + Rot + Vib = Tot): 35.8748 + 16.3849 + 0.0010 = 52.2608 cal/mol/K -TS (Trans + Rot + Vib = Tot): 10.7624 + 4.9155 + 0.0003 = 15.6782 kcal/mol - -Ground State Electronic Energy : E0 = -92.24601960 au ( -57885.2512 kcal/mol) -Free Energy Correction (Harmonic) : ZPVE + [H-TS]_T,R,V = -0.01075290 au ( -6.7475 kcal/mol) -Gibbs Free Energy (Harmonic) : E0 + ZPVE + [H-TS]_T,R,V = -92.25677250 au ( -57891.9988 kcal/mol) - -Vibrational analysis written to hcn.vdata_last - - #==========================================================================# - #| If this code has benefited your research, please support us by citing: |# - #| |# - #| Wang, L.-P.; Song, C.C. (2016) "Geometry optimization made simple with |# - #| translation and rotation coordinates", J. Chem, Phys. 144, 214108. |# - #| http://dx.doi.org/10.1063/1.4952956 |# - #==========================================================================# - Time elapsed since start of run_optimizer: 71.518 seconds diff --git a/examples/1-simple-examples/hcn_hnc_ts/psi4/hcn_optim.xyz b/examples/1-simple-examples/hcn_hnc_ts/psi4/hcn_optim.xyz deleted file mode 100644 index c27f502e..00000000 --- a/examples/1-simple-examples/hcn_hnc_ts/psi4/hcn_optim.xyz +++ /dev/null @@ -1,85 +0,0 @@ -3 -Iteration 0 Energy -92.20270517 -C 0.0000000000 0.0000000000 0.0000000000 -N 0.0000000000 0.0000000000 1.1483800000 -H -1.5853600000 0.0000000000 1.1483800000 -3 -Iteration 1 Energy -92.20332415 -C -0.0131492295 0.0000047076 0.0002748859 -N 0.0092617710 0.0000029683 1.1554447035 -H -1.5834042548 -0.0000013801 1.1447228383 -3 -Iteration 2 Energy -92.20391242 -C -0.0328868365 0.0000009764 0.0018925872 -N 0.0221796274 0.0000001173 1.1646884382 -H -1.5800008462 -0.0000011038 1.1392915824 -3 -Iteration 3 Energy -92.20449865 -C -0.0625392653 -0.0000029475 0.0066346799 -N 0.0398716902 -0.0000032200 1.1761706126 -H -1.5740270911 -0.0000009351 1.1311806274 -3 -Iteration 4 Energy -92.20557805 -C -0.1069229416 -0.0000054261 0.0178991967 -N 0.0630743599 -0.0000060573 1.1892211784 -H -1.5634391567 -0.0000011624 1.1190290212 -3 -Iteration 5 Energy -92.20768189 -C -0.1553951686 -0.0000014979 0.0347478294 -N 0.0847780554 -0.0000049273 1.1997775324 -H -1.5500441022 -0.0000024991 1.1053414437 -3 -Iteration 6 Energy -92.21070637 -C -0.1995018125 0.0000054129 0.0535908299 -N 0.1013711763 -0.0000012983 1.2069593678 -H -1.5362704047 -0.0000043147 1.0923466633 -3 -Iteration 7 Energy -92.21492933 -C -0.2432850709 0.0000132508 0.0749916073 -N 0.1142730457 0.0000034632 1.2124431840 -H -1.5208105259 -0.0000062527 1.0789226682 -3 -Iteration 8 Energy -92.22107493 -C -0.2901673731 0.0000207531 0.0995539553 -N 0.1210567079 0.0000084599 1.2175320901 -H -1.5007421562 -0.0000079784 1.0641144060 -3 -Iteration 9 Energy -92.22865428 -C -0.3310642018 0.0000233510 0.1186436211 -N 0.1077743261 0.0000105096 1.2240687054 -H -1.4736444074 -0.0000082946 1.0513081292 -3 -Iteration 10 Energy -92.23546818 -C -0.3593927681 0.0000222150 0.1269578797 -N 0.0748090777 0.0000099903 1.2325969948 -H -1.4429986963 -0.0000076503 1.0428851164 -3 -Iteration 11 Energy -92.24102995 -C -0.3935385302 0.0000266441 0.1394832609 -N 0.0490686741 0.0000129600 1.2404256622 -H -1.4130443312 -0.0000085033 1.0327178849 -3 -Iteration 12 Energy -92.24476556 -C -0.4313633394 0.0000337307 0.1554589323 -N 0.0292903540 0.0000180737 1.2472669649 -H -1.3842241713 -0.0000099545 1.0213255143 -3 -Iteration 13 Energy -92.24606138 -C -0.4720561195 0.0000629321 0.1734536864 -N 0.0143129398 0.0000330829 1.2520527459 -H -1.3563157004 -0.0000135693 1.0099978298 -3 -Iteration 14 Energy -92.24602467 -C -0.4807854296 0.0000222535 0.1748313219 -N 0.0253805076 -0.0001482422 1.2442320016 -H -1.3589010548 -0.0001884997 1.0158317521 -3 -Iteration 15 Energy -92.24601953 -C -0.4850410032 0.0001130010 0.1753397288 -N 0.0306458379 -0.0001066576 1.2397752221 -H -1.3587949367 -0.0001470171 1.0168914927 -3 -Iteration 16 Energy -92.24601960 -C -0.4849643370 0.0001654231 0.1750762037 -N 0.0310383226 -0.0001082743 1.2392741532 -H -1.3588673808 -0.0001447750 1.0172231775 diff --git a/examples/1-simple-examples/hcn_hnc_ts/psi4/hcn.vdata_first b/examples/1-simple-examples/hcn_hnc_ts/psi4/output.2024-10-24/hcn.vdata_first similarity index 100% rename from examples/1-simple-examples/hcn_hnc_ts/psi4/hcn.vdata_first rename to examples/1-simple-examples/hcn_hnc_ts/psi4/output.2024-10-24/hcn.vdata_first diff --git a/examples/1-simple-examples/hcn_hnc_ts/psi4/hcn.vdata_last b/examples/1-simple-examples/hcn_hnc_ts/psi4/output.2024-10-24/hcn.vdata_last similarity index 100% rename from examples/1-simple-examples/hcn_hnc_ts/psi4/hcn.vdata_last rename to examples/1-simple-examples/hcn_hnc_ts/psi4/output.2024-10-24/hcn.vdata_last diff --git a/examples/1-simple-examples/hcn_hnc_ts/psi4/output.2024-11-15/hcn.tmp.tar.gz b/examples/1-simple-examples/hcn_hnc_ts/psi4/output.2024-11-15/hcn.tmp.tar.gz new file mode 100644 index 00000000..91ff7f40 Binary files /dev/null and b/examples/1-simple-examples/hcn_hnc_ts/psi4/output.2024-11-15/hcn.tmp.tar.gz differ diff --git a/examples/1-simple-examples/hcn_hnc_ts/psi4/output.2024-11-15/hcn.vdata_first b/examples/1-simple-examples/hcn_hnc_ts/psi4/output.2024-11-15/hcn.vdata_first new file mode 100644 index 00000000..5034e9bc --- /dev/null +++ b/examples/1-simple-examples/hcn_hnc_ts/psi4/output.2024-11-15/hcn.vdata_first @@ -0,0 +1,69 @@ + #==========================================# + #| File containing vibrational modes |# + #| generated by geomeTRIC and |# + #| readable by ForceBalance |# + #| |# + #| Octothorpes are comments |# + #| This file should be formatted like so: |# + #| (Full XYZ file for the molecule) |# + #| Number of atoms |# + #| Comment line |# + #| a1 x1 y1 z1 (xyz for atom 1) |# + #| a2 x2 y2 z2 (xyz for atom 2) |# + #| |# + #| These coords will be actually used |# + #| |# + #| (Followed by vibrational modes) |# + #| Do not use mass-weighted coordinates |# + #| ... |# + #| v (Eigenvalue in wavenumbers) |# + #| dx1 dy1 dz1 (Eigenvector for atom 1) |# + #| dx2 dy2 dz2 (Eigenvector for atom 2) |# + #| ... |# + #| (Empty line is optional) |# + #| v (Eigenvalue) |# + #| dx1 dy1 dz1 (Eigenvector for atom 1) |# + #| dx2 dy2 dz2 (Eigenvector for atom 2) |# + #| ... |# + #| and so on |# + #| |# + #| Please list freqs in increasing order |# + #==========================================# + +# +# == Summary of harmonic free energy analysis == +# Note: Rotational symmetry is set to 1 regardless of true symmetry +# 1 Imaginary Frequencies (cm^-1): 732.902i +# Note: Free energy does not include contribution from imaginary mode(s) +# +# Free energy contributions calculated at @ 300.00 K: +# Zero-point vibrational energy: 4.8006 kcal/mol +# H (Trans + Rot + Vib = Tot): 1.4904 + 0.8942 + 0.0331 = 2.4177 kcal/mol +# S (Trans + Rot + Vib = Tot): 35.8748 + 17.0348 + 0.1353 = 53.0449 cal/mol/K +# TS (Trans + Rot + Vib = Tot): 10.7624 + 5.1104 + 0.0406 = 15.9135 kcal/mol +# +# Ground State Electronic Energy : E0 = -92.20270517 au ( -57858.0710 kcal/mol) +# Free Energy Correction (Harmonic) : ZPVE + [H-TS]_T,R,V = -0.01385660 au ( -8.6951 kcal/mol) +# Gibbs Free Energy (Harmonic) : E0 + ZPVE + [H-TS]_T,R,V = -92.21656177 au ( -57866.7662 kcal/mol) +# + +3 +Iteration 0 Energy -92.20270517 + C 0.0000000000 0.0000000000 0.0000000000 + N 0.0000000000 0.0000000000 1.1483800000 + H -1.5853600000 0.0000000000 1.1483800000 + + -732.902049 + 0.065828 -0.000000 -0.019334 +-0.114851 -0.000000 -0.024309 + 0.811594 -0.000000 0.568178 + + 914.008443 +-0.085452 -0.000000 0.034099 + 0.025196 -0.000000 0.023838 + 0.668085 -0.000000 -0.737560 + + 2444.056325 + 0.004731 0.000000 0.754258 + 0.002087 0.000000 -0.649700 +-0.085380 0.000000 0.040837 diff --git a/examples/1-simple-examples/hcn_hnc_ts/psi4/output.2024-11-15/hcn.vdata_last b/examples/1-simple-examples/hcn_hnc_ts/psi4/output.2024-11-15/hcn.vdata_last new file mode 100644 index 00000000..fbec4c91 --- /dev/null +++ b/examples/1-simple-examples/hcn_hnc_ts/psi4/output.2024-11-15/hcn.vdata_last @@ -0,0 +1,69 @@ + #==========================================# + #| File containing vibrational modes |# + #| generated by geomeTRIC and |# + #| readable by ForceBalance |# + #| |# + #| Octothorpes are comments |# + #| This file should be formatted like so: |# + #| (Full XYZ file for the molecule) |# + #| Number of atoms |# + #| Comment line |# + #| a1 x1 y1 z1 (xyz for atom 1) |# + #| a2 x2 y2 z2 (xyz for atom 2) |# + #| |# + #| These coords will be actually used |# + #| |# + #| (Followed by vibrational modes) |# + #| Do not use mass-weighted coordinates |# + #| ... |# + #| v (Eigenvalue in wavenumbers) |# + #| dx1 dy1 dz1 (Eigenvector for atom 1) |# + #| dx2 dy2 dz2 (Eigenvector for atom 2) |# + #| ... |# + #| (Empty line is optional) |# + #| v (Eigenvalue) |# + #| dx1 dy1 dz1 (Eigenvector for atom 1) |# + #| dx2 dy2 dz2 (Eigenvector for atom 2) |# + #| ... |# + #| and so on |# + #| |# + #| Please list freqs in increasing order |# + #==========================================# + +# +# == Summary of harmonic free energy analysis == +# Note: Rotational symmetry is set to 1 regardless of true symmetry +# 1 Imaginary Frequencies (cm^-1): 1215.385i +# Note: Free energy does not include contribution from imaginary mode(s) +# +# Free energy contributions calculated at @ 300.00 K: +# Zero-point vibrational energy: 6.5454 kcal/mol +# H (Trans + Rot + Vib = Tot): 1.4904 + 0.8942 + 0.0003 = 2.3849 kcal/mol +# S (Trans + Rot + Vib = Tot): 35.8748 + 16.3846 + 0.0010 = 52.2605 cal/mol/K +# TS (Trans + Rot + Vib = Tot): 10.7624 + 4.9154 + 0.0003 = 15.6781 kcal/mol +# +# Ground State Electronic Energy : E0 = -92.24601961 au ( -57885.2512 kcal/mol) +# Free Energy Correction (Harmonic) : ZPVE + [H-TS]_T,R,V = -0.01075331 au ( -6.7478 kcal/mol) +# Gibbs Free Energy (Harmonic) : E0 + ZPVE + [H-TS]_T,R,V = -92.25677291 au ( -57891.9990 kcal/mol) +# + +3 +Iteration 18 Energy -92.24601961 (Optimized Structure) + C -0.3117194071 -0.0492868690 0.1364479542 + N 0.0950118020 -0.0093350336 1.2462586968 + H -1.2652667920 -0.0468952331 0.8870437611 + +-1215.385290 +-0.052287 0.001133 0.076137 + 0.075885 0.001493 -0.000986 +-0.431476 -0.034250 -0.893511 + + 2126.364688 +-0.259323 -0.024705 -0.680800 + 0.236309 0.021766 0.594324 +-0.193783 -0.008086 -0.146626 + + 2452.220041 +-0.059800 -0.000715 0.016896 +-0.014503 0.000119 0.014309 + 0.914082 0.006858 -0.400163 diff --git a/examples/1-simple-examples/hcn_hnc_ts/qchem/command.sh b/examples/1-simple-examples/hcn_hnc_ts/qchem/command.sh new file mode 100644 index 00000000..199e1384 --- /dev/null +++ b/examples/1-simple-examples/hcn_hnc_ts/qchem/command.sh @@ -0,0 +1,2 @@ +geometric-optimize --transition yes --hessian first+last --engine qchem hcn.qcin + diff --git a/examples/1-simple-examples/hcn_hnc_ts/qchem/output.2024-11-15/hcn.tmp.tar.gz b/examples/1-simple-examples/hcn_hnc_ts/qchem/output.2024-11-15/hcn.tmp.tar.gz new file mode 100644 index 00000000..980010fe Binary files /dev/null and b/examples/1-simple-examples/hcn_hnc_ts/qchem/output.2024-11-15/hcn.tmp.tar.gz differ diff --git a/examples/1-simple-examples/hcn_hnc_ts/qchem/output.2024-11-15/hcn.vdata_first b/examples/1-simple-examples/hcn_hnc_ts/qchem/output.2024-11-15/hcn.vdata_first new file mode 100644 index 00000000..41440440 --- /dev/null +++ b/examples/1-simple-examples/hcn_hnc_ts/qchem/output.2024-11-15/hcn.vdata_first @@ -0,0 +1,69 @@ + #==========================================# + #| File containing vibrational modes |# + #| generated by geomeTRIC and |# + #| readable by ForceBalance |# + #| |# + #| Octothorpes are comments |# + #| This file should be formatted like so: |# + #| (Full XYZ file for the molecule) |# + #| Number of atoms |# + #| Comment line |# + #| a1 x1 y1 z1 (xyz for atom 1) |# + #| a2 x2 y2 z2 (xyz for atom 2) |# + #| |# + #| These coords will be actually used |# + #| |# + #| (Followed by vibrational modes) |# + #| Do not use mass-weighted coordinates |# + #| ... |# + #| v (Eigenvalue in wavenumbers) |# + #| dx1 dy1 dz1 (Eigenvector for atom 1) |# + #| dx2 dy2 dz2 (Eigenvector for atom 2) |# + #| ... |# + #| (Empty line is optional) |# + #| v (Eigenvalue) |# + #| dx1 dy1 dz1 (Eigenvector for atom 1) |# + #| dx2 dy2 dz2 (Eigenvector for atom 2) |# + #| ... |# + #| and so on |# + #| |# + #| Please list freqs in increasing order |# + #==========================================# + +# +# == Summary of harmonic free energy analysis == +# Note: Rotational symmetry is set to 1 regardless of true symmetry +# 1 Imaginary Frequencies (cm^-1): 732.062i +# Note: Free energy does not include contribution from imaginary mode(s) +# +# Free energy contributions calculated at @ 300.00 K: +# Zero-point vibrational energy: 4.8015 kcal/mol +# H (Trans + Rot + Vib = Tot): 1.4904 + 0.8942 + 0.0329 = 2.4176 kcal/mol +# S (Trans + Rot + Vib = Tot): 35.8748 + 17.0348 + 0.1346 = 53.0442 cal/mol/K +# TS (Trans + Rot + Vib = Tot): 10.7624 + 5.1104 + 0.0404 = 15.9133 kcal/mol +# +# Ground State Electronic Energy : E0 = -92.20273240 au ( -57858.0881 kcal/mol) +# Free Energy Correction (Harmonic) : ZPVE + [H-TS]_T,R,V = -0.01385503 au ( -8.6942 kcal/mol) +# Gibbs Free Energy (Harmonic) : E0 + ZPVE + [H-TS]_T,R,V = -92.21658743 au ( -57866.7823 kcal/mol) +# + +3 +Iteration 0 Energy -92.20273240 + C 0.0000000000 0.0000000000 0.0000000000 + N 0.0000000000 0.0000000000 1.1483800000 + H -1.5853600000 0.0000000000 1.1483800000 + + -732.062110 + 0.065970 -0.000000 -0.019387 +-0.114909 -0.000000 -0.024352 + 0.810710 -0.000000 0.569406 + + 915.296623 +-0.085348 -0.000000 0.034037 + 0.025034 -0.000000 0.023826 + 0.669101 -0.000000 -0.736659 + + 2443.423874 + 0.004691 0.000000 0.754299 + 0.002103 0.000000 -0.649710 +-0.085112 0.000000 0.040487 diff --git a/examples/1-simple-examples/hcn_hnc_ts/qchem/output.2024-11-15/hcn.vdata_last b/examples/1-simple-examples/hcn_hnc_ts/qchem/output.2024-11-15/hcn.vdata_last new file mode 100644 index 00000000..b06da2b6 --- /dev/null +++ b/examples/1-simple-examples/hcn_hnc_ts/qchem/output.2024-11-15/hcn.vdata_last @@ -0,0 +1,69 @@ + #==========================================# + #| File containing vibrational modes |# + #| generated by geomeTRIC and |# + #| readable by ForceBalance |# + #| |# + #| Octothorpes are comments |# + #| This file should be formatted like so: |# + #| (Full XYZ file for the molecule) |# + #| Number of atoms |# + #| Comment line |# + #| a1 x1 y1 z1 (xyz for atom 1) |# + #| a2 x2 y2 z2 (xyz for atom 2) |# + #| |# + #| These coords will be actually used |# + #| |# + #| (Followed by vibrational modes) |# + #| Do not use mass-weighted coordinates |# + #| ... |# + #| v (Eigenvalue in wavenumbers) |# + #| dx1 dy1 dz1 (Eigenvector for atom 1) |# + #| dx2 dy2 dz2 (Eigenvector for atom 2) |# + #| ... |# + #| (Empty line is optional) |# + #| v (Eigenvalue) |# + #| dx1 dy1 dz1 (Eigenvector for atom 1) |# + #| dx2 dy2 dz2 (Eigenvector for atom 2) |# + #| ... |# + #| and so on |# + #| |# + #| Please list freqs in increasing order |# + #==========================================# + +# +# == Summary of harmonic free energy analysis == +# Note: Rotational symmetry is set to 1 regardless of true symmetry +# 1 Imaginary Frequencies (cm^-1): 1216.099i +# Note: Free energy does not include contribution from imaginary mode(s) +# +# Free energy contributions calculated at @ 300.00 K: +# Zero-point vibrational energy: 6.5460 kcal/mol +# H (Trans + Rot + Vib = Tot): 1.4904 + 0.8942 + 0.0003 = 2.3849 kcal/mol +# S (Trans + Rot + Vib = Tot): 35.8748 + 16.3847 + 0.0010 = 52.2605 cal/mol/K +# TS (Trans + Rot + Vib = Tot): 10.7624 + 4.9154 + 0.0003 = 15.6782 kcal/mol +# +# Ground State Electronic Energy : E0 = -92.24604265 au ( -57885.2657 kcal/mol) +# Free Energy Correction (Harmonic) : ZPVE + [H-TS]_T,R,V = -0.01075234 au ( -6.7472 kcal/mol) +# Gibbs Free Energy (Harmonic) : E0 + ZPVE + [H-TS]_T,R,V = -92.25679500 au ( -57892.0129 kcal/mol) +# + +3 +Iteration 16 Energy -92.24604265 (Optimized Structure) + C -0.3139817713 -0.0000000732 0.1279067703 + N 0.0536077059 -0.0000001285 1.2521100601 + H -1.2934393140 -0.0000001789 0.8439392898 + +-1216.098985 +-0.054918 -0.000000 0.074275 + 0.075861 0.000000 0.001709 +-0.399786 0.000000 -0.908779 + + 2125.933503 + 0.235372 -0.000000 0.689901 +-0.215339 0.000000 -0.602677 + 0.187759 0.000000 0.154250 + + 2453.084038 +-0.060362 -0.000000 0.014817 +-0.015008 -0.000000 0.013727 + 0.927797 0.000000 -0.367308 diff --git a/examples/1-simple-examples/hcn_hnc_ts/terachem/command.sh b/examples/1-simple-examples/hcn_hnc_ts/terachem/command.sh new file mode 100644 index 00000000..325be79a --- /dev/null +++ b/examples/1-simple-examples/hcn_hnc_ts/terachem/command.sh @@ -0,0 +1 @@ +geometric-optimize --transition yes --hessian first+last --engine tera hcn.in diff --git a/examples/1-simple-examples/hcn_hnc_ts/terachem/hcn.log b/examples/1-simple-examples/hcn_hnc_ts/terachem/hcn.log deleted file mode 100644 index 219e5799..00000000 --- a/examples/1-simple-examples/hcn_hnc_ts/terachem/hcn.log +++ /dev/null @@ -1,138 +0,0 @@ -geometric-optimize called with the following command line: -/home/leeping/opt/miniconda3/envs/transition/bin/geometric-optimize --transition --hessian first+last --engine tera hcn.in - - ())))))))))))))))/ - ())))))))))))))))))))))))), - *))))))))))))))))))))))))))))))))) - #, ()))))))))/ .)))))))))), - #%%%%, ()))))) .))))))))* - *%%%%%%, )) .. ,))))))). - *%%%%%%, ***************/. .))))))) - #%%/ (%%%%%%, /*********************. ))))))) - .%%%%%%# *%%%%%%, *******/, **********, .)))))) - .%%%%%%/ *%%%%%%, ** ******** .)))))) - ## .%%%%%%/ (%%%%%%, ,****** /))))) - %%%%%% .%%%%%%# *%%%%%%, ,/////. ****** )))))) - #% %% .%%%%%%/ *%%%%%%, ////////, *****/ ,))))) - #%% %%% %%%# .%%%%%%/ (%%%%%%, ///////. /***** ))))). - #%%%%. %%%%%# /%%%%%%* #%%%%%% /////) ****** ))))), - #%%%%##% %%%# .%%%%%%/ (%%%%%%, ///////. /***** ))))). - ## %%% .%%%%%%/ *%%%%%%, ////////. *****/ ,))))) - #%%%%# /%%%%%%/ (%%%%%% /)/)// ****** )))))) - ## .%%%%%%/ (%%%%%%, ******* )))))) - .%%%%%%/ *%%%%%%, **. /******* .)))))) - *%%%%%%/ (%%%%%% ********/*..,*/********* *)))))) - #%%/ (%%%%%%, *********************/ ))))))) - *%%%%%%, ,**************/ ,))))))/ - (%%%%%% () )))))))) - #%%%%, ()))))) ,)))))))), - #, ()))))))))) ,)))))))))). - ()))))))))))))))))))))))))))))))/ - ())))))))))))))))))))))))). - ())))))))))))))), - --=#  geomeTRIC started. Version: 0.9.7.2+98.ga48b1c0.dirty  #=- - Transition state optimization requested. - Hessian will be computed for both first and last step. -TeraChem engine selected. Expecting TeraChem input for gradient calculation. -9 internal coordinates being used (instead of 9 Cartesians) -Internal coordinate system (atoms numbered from 1): -Distance 1-2 -Cartesian-X 3 -Cartesian-Y 3 -Cartesian-Z 3 -Translation-X 1-2 -Translation-Y 1-2 -Translation-Z 1-2 -Rotation-A 1-2 -Rotation-B 1-2 -Rotation-C 1-2 - : 1 - : 1 - : 1 - : 1 - : 1 - : 1 - : 1 - : 1 - : 1 - : 1 -Coordinates for Hessian not found, recalculating. -Calculating Cartesian Hessian using finite difference on Cartesian gradients - -== Summary of harmonic free energy analysis == -Note: Rotational symmetry is set to 1 regardless of true symmetry -Note: Free energy does not include contribution from 1 imaginary mode(s) - -Gibbs free energy contributions calculated at @ 300.00 K: -Zero-point vibrational energy: 4.8026 kcal/mol -H (Trans + Rot + Vib = Tot): 1.4904 + 0.8942 + 0.0329 = 2.4175 kcal/mol -S (Trans + Rot + Vib = Tot): 35.8748 + 17.0348 + 0.1343 = 53.0440 cal/mol/K -TS (Trans + Rot + Vib = Tot): 10.7624 + 5.1104 + 0.0403 = 15.9132 kcal/mol - -Ground State Electronic Energy : E0 = -92.20273240 au ( -57858.0881 kcal/mol) -Free Energy Correction (Harmonic) : ZPVE + [H-TS]_T,R,V = -0.01385331 au ( -8.6931 kcal/mol) -Gibbs Free Energy (Harmonic) : E0 + ZPVE + [H-TS]_T,R,V = -92.21658571 au ( -57866.7812 kcal/mol) - -Vibrational analysis written to hcn.vdata_first -Step 0 : Gradient = 1.292e-01/1.579e-01 (rms/max) Energy = -92.2027323991 -Hessian Eigenvalues: -2.21309e-01 -3.88484e-04 -1.57588e-04 ... 7.25700e-02 9.42485e-02 1.46126e+00 -Step 1 : Displace = 1.005e-02/1.144e-02 (rms/max) Trust = 1.000e-02 (=) Grad = 1.158e-01/1.402e-01 (rms/max) E (change) = -92.2033605473 (-6.281e-04) Quality = 1.004 -Hessian Eigenvalues: -2.21356e-01 -4.01774e-04 -1.79361e-04 ... 7.27639e-02 9.42484e-02 1.44575e+00 -Step 2 : Displace = 1.452e-02/1.573e-02 (rms/max) Trust = 1.414e-02 (+) Grad = 1.005e-01/1.194e-01 (rms/max) E (change) = -92.2039711298 (-6.106e-04) Quality = 1.015 -Hessian Eigenvalues: -2.21066e-01 -4.01455e-04 -1.79364e-04 ... 7.24963e-02 9.42484e-02 1.42013e+00 -Step 3 : Displace = 2.103e-02/2.370e-02 (rms/max) Trust = 2.000e-02 (+) Grad = 8.484e-02/9.739e-02 (rms/max) E (change) = -92.2045868480 (-6.157e-04) Quality = 1.032 -Hessian Eigenvalues: -2.27316e-01 -4.01256e-04 -1.79374e-04 ... 7.06751e-02 9.42484e-02 1.40667e+00 -Step 4 : Displace = 3.047e-02/3.596e-02 (rms/max) Trust = 2.828e-02 (+) Grad = 7.114e-02/8.819e-02 (rms/max) E (change) = -92.2057006239 (-1.114e-03) Quality = 1.041 -Hessian Eigenvalues: -2.46522e-01 -4.01049e-04 -1.79385e-04 ... 6.68014e-02 9.42484e-02 1.40694e+00 -Step 5 : Displace = 3.289e-02/4.031e-02 (rms/max) Trust = 3.000e-02 (+) Grad = 6.245e-02/8.350e-02 (rms/max) E (change) = -92.2078286207 (-2.128e-03) Quality = 1.028 -Hessian Eigenvalues: -2.74717e-01 -4.00472e-04 -1.79387e-04 ... 6.29753e-02 9.42484e-02 1.40375e+00 -Step 6 : Displace = 3.003e-02/3.774e-02 (rms/max) Trust = 3.000e-02 (=) Grad = 5.716e-02/7.919e-02 (rms/max) E (change) = -92.2108662996 (-3.038e-03) Quality = 1.015 -Hessian Eigenvalues: -3.04566e-01 -3.99881e-04 -1.79390e-04 ... 6.07962e-02 9.42484e-02 1.39872e+00 -Step 7 : Displace = 3.300e-02/4.202e-02 (rms/max) Trust = 3.000e-02 (=) Grad = 5.261e-02/7.419e-02 (rms/max) E (change) = -92.2156218067 (-4.756e-03) Quality = 1.008 -Hessian Eigenvalues: -3.34840e-01 -3.99363e-04 -1.79402e-04 ... 6.31526e-02 9.42484e-02 1.39534e+00 -Step 8 : Displace = 3.235e-02/4.081e-02 (rms/max) Trust = 3.000e-02 (=) Grad = 4.848e-02/6.843e-02 (rms/max) E (change) = -92.2218834548 (-6.262e-03) Quality = 1.000 -Hessian Eigenvalues: -3.59085e-01 -3.98875e-04 -1.79426e-04 ... 8.54887e-02 9.42484e-02 1.39622e+00 -Step 9 : Displace = 3.048e-02/4.117e-02 (rms/max) Trust = 3.000e-02 (=) Grad = 4.313e-02/6.064e-02 (rms/max) E (change) = -92.2294785828 (-7.595e-03) Quality = 0.987 -Hessian Eigenvalues: -3.57061e-01 -3.97958e-04 -1.79418e-04 ... 9.42484e-02 1.28318e-01 1.39649e+00 -Step 10 : Displace = 3.000e-02/4.239e-02 (rms/max) Trust = 3.000e-02 (=) Grad = 3.614e-02/5.099e-02 (rms/max) E (change) = -92.2361718127 (-6.693e-03) Quality = 0.984 -Hessian Eigenvalues: -3.56961e-01 -3.97965e-04 -1.79408e-04 ... 9.42484e-02 1.66766e-01 1.40003e+00 -Step 11 : Displace = 3.009e-02/4.223e-02 (rms/max) Trust = 3.000e-02 (=) Grad = 2.692e-02/3.799e-02 (rms/max) E (change) = -92.2415624990 (-5.391e-03) Quality = 0.973 -Hessian Eigenvalues: -3.50692e-01 -3.97722e-04 -1.79371e-04 ... 9.42484e-02 2.17795e-01 1.40010e+00 -Step 12 : Displace = 3.026e-02/4.169e-02 (rms/max) Trust = 3.000e-02 (=) Grad = 1.455e-02/2.054e-02 (rms/max) E (change) = -92.2450653058 (-3.503e-03) Quality = 0.938 -Hessian Eigenvalues: -3.37541e-01 -3.97630e-04 -1.79349e-04 ... 9.42484e-02 2.92133e-01 1.40014e+00 -Step 13 : Displace = 3.041e-02/4.117e-02 (rms/max) Trust = 3.000e-02 (=) Grad = 3.792e-03/4.855e-03 (rms/max) E (change) = -92.2460452657 (-9.800e-04) Quality = 0.727 -Hessian Eigenvalues: -3.11545e-01 -3.97745e-04 -1.79363e-04 ... 9.42484e-02 4.09377e-01 1.40019e+00 -Step 14 : Displace = 7.335e-03/9.764e-03 (rms/max) Trust = 3.000e-02 (=) Grad = 8.944e-04/1.211e-03 (rms/max) E (change) = -92.2460460025 (-7.368e-07) Quality = 0.044 -Hessian Eigenvalues: -2.80477e-01 -8.16550e-03 -3.96156e-04 ... 9.42484e-02 4.22355e-01 1.40246e+00 -Step 15 : Displace = 1.859e-03/2.246e-03 (rms/max) Trust = 3.667e-03 (-) Grad = 3.036e-04/3.461e-04 (rms/max) E (change) = -92.2460427746 (+3.228e-06) Quality = 1.551 -Hessian Eigenvalues: -2.23425e-01 -8.14200e-03 -3.96918e-04 ... 9.42484e-02 4.51736e-01 1.41057e+00 -Step 16 : Displace = 5.925e-04/6.946e-04 (rms/max) Trust = 9.293e-04 (-) Grad = 4.156e-05/4.936e-05 (rms/max) E (change) = -92.2460426544 (+1.202e-07) Quality = 1.331 -Hessian Eigenvalues: -2.23425e-01 -8.14200e-03 -3.96918e-04 ... 9.42484e-02 4.51736e-01 1.41057e+00 -Converged! =D -Calculating Cartesian Hessian using finite difference on Cartesian gradients - -== Summary of harmonic free energy analysis == -Note: Rotational symmetry is set to 1 regardless of true symmetry -Note: Free energy does not include contribution from 1 imaginary mode(s) - -Gibbs free energy contributions calculated at @ 300.00 K: -Zero-point vibrational energy: 6.5462 kcal/mol -H (Trans + Rot + Vib = Tot): 1.4904 + 0.8942 + 0.0003 = 2.3849 kcal/mol -S (Trans + Rot + Vib = Tot): 35.8748 + 16.3848 + 0.0010 = 52.2607 cal/mol/K -TS (Trans + Rot + Vib = Tot): 10.7624 + 4.9154 + 0.0003 = 15.6782 kcal/mol - -Ground State Electronic Energy : E0 = -92.24604265 au ( -57885.2657 kcal/mol) -Free Energy Correction (Harmonic) : ZPVE + [H-TS]_T,R,V = -0.01075214 au ( -6.7471 kcal/mol) -Gibbs Free Energy (Harmonic) : E0 + ZPVE + [H-TS]_T,R,V = -92.25679479 au ( -57892.0128 kcal/mol) - -Vibrational analysis written to hcn.vdata_last - - #==========================================================================# - #| If this code has benefited your research, please support us by citing: |# - #| |# - #| Wang, L.-P.; Song, C.C. (2016) "Geometry optimization made simple with |# - #| translation and rotation coordinates", J. Chem, Phys. 144, 214108. |# - #| http://dx.doi.org/10.1063/1.4952956 |# - #==========================================================================# - Time elapsed since start of run_optimizer: 130.665 seconds diff --git a/examples/1-simple-examples/hcn_hnc_ts/terachem/hcn_optim.xyz b/examples/1-simple-examples/hcn_hnc_ts/terachem/hcn_optim.xyz deleted file mode 100644 index 4dacac86..00000000 --- a/examples/1-simple-examples/hcn_hnc_ts/terachem/hcn_optim.xyz +++ /dev/null @@ -1,85 +0,0 @@ -3 -Iteration 0 Energy -92.20273240 -C 0.0000000000 0.0000000000 0.0000000000 -N 0.0000000000 0.0000000000 1.1483800000 -H -1.5853600000 0.0000000000 1.1483800000 -3 -Iteration 1 Energy -92.20336055 -C -0.0131839065 -0.0000003243 0.0002964894 -N 0.0092264838 0.0000001282 1.1554518456 -H -1.5833724017 -0.0000000158 1.1447533413 -3 -Iteration 2 Energy -92.20397113 -C -0.0329550654 0.0000046174 0.0019104329 -N 0.0220820396 -0.0000034540 1.1646836359 -H -1.5798958008 -0.0000007911 1.1393266964 -3 -Iteration 3 Energy -92.20458685 -C -0.0626412649 0.0000047166 0.0066371324 -N 0.0396848696 -0.0000037279 1.1761489336 -H -1.5738234448 -0.0000007901 1.1312251287 -3 -Iteration 4 Energy -92.20570062 -C -0.1070551000 0.0000048014 0.0178590030 -N 0.0627665953 -0.0000039933 1.1891798236 -H -1.5631077249 -0.0000008214 1.1190918237 -3 -Iteration 5 Energy -92.20782862 -C -0.1555547491 0.0000049730 0.0346464997 -N 0.0843576392 -0.0000042677 1.1997188797 -H -1.5495929715 -0.0000008367 1.1054300717 -3 -Iteration 6 Energy -92.21086630 -C -0.1997070019 0.0000051280 0.0534386193 -N 0.1008668576 -0.0000044906 1.2068914531 -H -1.5357171061 -0.0000008274 1.0924554349 -3 -Iteration 7 Energy -92.21562181 -C -0.2478750288 0.0000052382 0.0769218181 -N 0.1144382558 -0.0000046813 1.2128604534 -H -1.5183644187 -0.0000007925 1.0777401185 -3 -Iteration 8 Energy -92.22188345 -C -0.2945976674 0.0000052639 0.1013659371 -N 0.1202430589 -0.0000048022 1.2179118519 -H -1.4978610975 -0.0000007382 1.0630025071 -3 -Iteration 9 Energy -92.22947858 -C -0.3342584413 0.0000051266 0.1193124254 -N 0.1043323470 -0.0000047742 1.2246969840 -H -1.4700593873 -0.0000006716 1.0506375324 -3 -Iteration 10 Energy -92.23617181 -C -0.3627144351 0.0000049756 0.1277197884 -N 0.0715221714 -0.0000046864 1.2332226546 -H -1.4394238385 -0.0000006270 1.0421689535 -3 -Iteration 11 Energy -92.24156250 -C -0.3973569497 0.0000049414 0.1406305223 -N 0.0464791100 -0.0000046909 1.2409358489 -H -1.4095475924 -0.0000005912 1.0318651850 -3 -Iteration 12 Energy -92.24506531 -C -0.4355171324 0.0000048581 0.1568909640 -N 0.0272954005 -0.0000046693 1.2476117450 -H -1.3808222941 -0.0000005339 1.0204088816 -3 -Iteration 13 Energy -92.24604527 -C -0.4773319395 0.0000044017 0.1747378909 -N 0.0134000076 -0.0000042945 1.2511631468 -H -1.3526413511 -0.0000003067 1.0097748164 -3 -Iteration 14 Energy -92.24604600 -C -0.4881541529 -0.0000030363 0.1810813229 -N 0.0208084569 -0.0000352984 1.2491998784 -H -1.3653914376 -0.0000291070 1.0244205614 -3 -Iteration 15 Energy -92.24604277 -C -0.4915268959 -0.0000008556 0.1819782247 -N 0.0238542148 -0.0000350206 1.2466441852 -H -1.3646919060 -0.0000285982 1.0247001654 -3 -Iteration 16 Energy -92.24604265 -C -0.4920942100 0.0000011214 0.1819204760 -N 0.0252447687 -0.0000352573 1.2454785086 -H -1.3648787687 -0.0000286800 1.0251134165 diff --git a/examples/1-simple-examples/hcn_hnc_ts/terachem/hcn.vdata_first b/examples/1-simple-examples/hcn_hnc_ts/terachem/output.2022-7-8/hcn.vdata_first similarity index 100% rename from examples/1-simple-examples/hcn_hnc_ts/terachem/hcn.vdata_first rename to examples/1-simple-examples/hcn_hnc_ts/terachem/output.2022-7-8/hcn.vdata_first diff --git a/examples/1-simple-examples/hcn_hnc_ts/terachem/hcn.vdata_last b/examples/1-simple-examples/hcn_hnc_ts/terachem/output.2022-7-8/hcn.vdata_last similarity index 100% rename from examples/1-simple-examples/hcn_hnc_ts/terachem/hcn.vdata_last rename to examples/1-simple-examples/hcn_hnc_ts/terachem/output.2022-7-8/hcn.vdata_last diff --git a/geometric/data/hcn_irc_input.gjf b/geometric/data/hcn_irc_input.gjf new file mode 100644 index 00000000..9b75bd24 --- /dev/null +++ b/geometric/data/hcn_irc_input.gjf @@ -0,0 +1,10 @@ +%Mem=4GB +# hf/3-21g Force=NoStep SCF=(XQC, VeryTightLinEq) + +Downloaded from PubChem + +0 1 +C -0.1088783634 -0.6365101639 0.0043221742 +N -0.6393457902 0.4205365638 0.0052498438 +H 0.7532976101 0.2173493463 -0.0090384631 + diff --git a/geometric/data/hcn_irc.psi4in b/geometric/data/hcn_irc_input.psi4in similarity index 100% rename from geometric/data/hcn_irc.psi4in rename to geometric/data/hcn_irc_input.psi4in diff --git a/geometric/data/hcn_irc_input.qcin b/geometric/data/hcn_irc_input.qcin new file mode 100644 index 00000000..5476e2a5 --- /dev/null +++ b/geometric/data/hcn_irc_input.qcin @@ -0,0 +1,12 @@ +$molecule +0 1 +C -0.1088783634 -0.6365101639 0.0043221742 +N -0.6393457902 0.4205365638 0.0052498438 +H 0.7532976101 0.2173493463 -0.0090384631 +$end + +$rem +jobtype force +exchange hf +basis 3-21g +$end diff --git a/geometric/data/hcn_irc_input.tcin b/geometric/data/hcn_irc_input.tcin new file mode 100644 index 00000000..37772e48 --- /dev/null +++ b/geometric/data/hcn_irc_input.tcin @@ -0,0 +1,19 @@ +coordinates hcn_irc_input.xyz +charge 0 +spinmult 1 +run gradient +method hf +basis 3-21g + +# SCF options +purify no +convthre 1e-6 +maxit 50 +scf diis + +# Thresholds and precision +#threall 1e-14 +precision mixed +threspdp 1e-4 +dftgrid 3 +end diff --git a/geometric/data/hcn_irc_input.xyz b/geometric/data/hcn_irc_input.xyz new file mode 100644 index 00000000..09523a4c --- /dev/null +++ b/geometric/data/hcn_irc_input.xyz @@ -0,0 +1,5 @@ +3 + +C -0.1088783634 -0.6365101639 0.0043221742 +N -0.6393457902 0.4205365638 0.0052498438 +H 0.7532976101 0.2173493463 -0.0090384631 diff --git a/geometric/data/hcn_neb_input.gjf b/geometric/data/hcn_neb_input.gjf new file mode 100644 index 00000000..9b75bd24 --- /dev/null +++ b/geometric/data/hcn_neb_input.gjf @@ -0,0 +1,10 @@ +%Mem=4GB +# hf/3-21g Force=NoStep SCF=(XQC, VeryTightLinEq) + +Downloaded from PubChem + +0 1 +C -0.1088783634 -0.6365101639 0.0043221742 +N -0.6393457902 0.4205365638 0.0052498438 +H 0.7532976101 0.2173493463 -0.0090384631 + diff --git a/geometric/engine.py b/geometric/engine.py index 69a1b87e..590d5cea 100644 --- a/geometric/engine.py +++ b/geometric/engine.py @@ -1171,7 +1171,7 @@ def read_result(self, dirname, check_coord=None): if energy is None: raise RuntimeError("Gaussian energy is not found in %s, please check." % fchk_out) if gradient is None: - raise RuntimeError("Gaussian gradient is not found in %s, please check." % gaussian_out) + raise RuntimeError("Gaussian gradient is not found in %s, please check." % fchk_out) gradient = np.array(gradient, dtype=np.float64).ravel() return {'energy':energy, 'gradient':gradient} diff --git a/geometric/optimize.py b/geometric/optimize.py index 4e0a3993..97122fd3 100644 --- a/geometric/optimize.py +++ b/geometric/optimize.py @@ -451,9 +451,6 @@ def guess_g(self, g, H, disp): def IRC_step(self): self.farConstraints = self.IC.haveConstraints() and self.IC.maxConstraintViolation(self.X) > 1e-1 - if self.params.verbose: - logger.info("IRC sub-step 1: Finding the pivot point (q*_{k+1})\n") - # Need to take a step towards the pivot point self.IC.clearCache() MWGMat = self.IC.GMatrix(self.X, invMW=True) @@ -464,7 +461,7 @@ def IRC_step(self): # Vector to the pivot point if self.Iteration == 0: # If it's the very first step, pick the eigenvector of the imaginary frequency and pick the direction - logger.info('First, following the imaginary mode vector\n') + logger.info('\nFirst, following the imaginary mode vector\n') if self.TSWavenum[1] < 0: raise IRCError("There are more than one imaginary vibrational mode. Please optimize the structure and try again.\n") elif self.TSWavenum[0] >= 0: @@ -506,13 +503,12 @@ def IRC_step(self): # Calculating sqrt(mass) weighted Cartesian coordinate MWGMat_sqrt_inv, MWGMat_sqrt = self.IC.GInverse_SVD(X_pivot, sqrt=True, invMW=True) mwdx_1 = np.dot(MWGMat_sqrt_inv, dy_to_pivot) - if self.params.verbose: + logger.info("IRC sub-step 1: Finding the pivot point (q*_{k+1})\n") logger.info("Half step dy = %.5f\n" %np.linalg.norm(dy_to_pivot)) logger.info("Half step mw-dx = %.5f Bohr*sqrt(amu)\n" %np.linalg.norm(mwdx_1)) # We are at the pivot point - logger.info('\nIRC sub-step 2: Finding the next point (q_{k+1})\n') v1 = v.copy() irc_sub_iteration = 0 irc_reset_iteration = 0 @@ -574,8 +570,8 @@ def IRC_step(self): break irc_sub_iteration += 1 p_prime += dq_new - if self.params.verbose: + logger.info('\nIRC sub-step 2: Finding the next point (q_{k+1})\n') logger.info('Angle between v1 and v2: %2.f \n' % deg) logger.info('Half step dy = %.5f \n' % np.linalg.norm(p_prime)) logger.info('Half step mw-dx = %.5f Bohr*sqrt(amu)\n\n' % half_mwdx) @@ -1218,7 +1214,6 @@ def run_optimizer(**kwargs): 'tric-p':(PrimitiveInternalCoordinates, False, False), 'tric':(DelocalizedInternalCoordinates, False, False)} coordsys = kwargs.get('coordsys', 'tric') - CoordClass, connect, addcart = CoordSysDict[coordsys.lower()] # Perform an initial single-point QM calculation to determine bonding & fragments, if using TRIC if hasattr(engine, 'calc_bondorder') and coordsys.lower() in ['hdlc', 'tric'] and params.bothre > 1e-3: diff --git a/geometric/prepare.py b/geometric/prepare.py index 2a6baa97..bad1d2ec 100644 --- a/geometric/prepare.py +++ b/geometric/prepare.py @@ -84,6 +84,8 @@ def get_molecule_engine(**kwargs): dirname = kwargs.get('dirname', None) # Temporary directory generated by a previous Q-Chem calculation, may be used at the beginning of a geomeTRIC calculation qcdir = kwargs.get('qcdir', None) + # Checking to see if it's NEB. + NEB = kwargs.get('neb', False) ## MECI calculations create a custom engine that contains multiple engines. if kwargs.get('meci', None): @@ -368,11 +370,8 @@ def get_molecule_engine(**kwargs): raise RuntimeError("Neither engine name nor customengine object was provided.\n") # When --coords is provided, it will overwrite the previous coordinate. - - NEB = kwargs.get('neb', False) - # 2022-09-13: If extra coordinates are provided, the topology may be rebuilt. This decision can be revisited later. - if not NEB and kwargs.get('coords', None) is not None: + if not NEB and kwargs.get('coords', None): M.load_frames(kwargs.get('coords')) M = M[-1] M.build_topology() diff --git a/geometric/tests/conftest.py b/geometric/tests/conftest.py index f85b126a..94a8cfe8 100644 --- a/geometric/tests/conftest.py +++ b/geometric/tests/conftest.py @@ -3,7 +3,7 @@ import pytest import geometric import os, tempfile -from . import addons +from . import addons # 2022-09-22: This modification allows live and captured logs to be # formatted in the expected way when running tests using pytest. @@ -17,18 +17,34 @@ datad = addons.datad @pytest.fixture -def molecule_engine_hcn_neb(): - """Return the Molecule and Engine for an NEB Calculation.""" - input_ext = {'psi4': 'psi4in', 'qchem': 'qcin', 'tera': 'tcin'} - def get_molecule_engine(engine: str, images: int): - - return geometric.prepare.get_molecule_engine( - input=os.path.join(datad, "hcn_neb_input.%s" %input_ext.get(engine)), - chain_coords=os.path.join(datad, "hcn_neb_input.xyz"), - images=images, - neb=True, - engine=engine, - ) +def molecule_engine_hcn(): + """Return the Molecule and Engine for NEB and IRC tests.""" + from typing import Optional + input_ext = {'psi4': 'psi4in', 'qchem': 'qcin', 'tera': 'tcin', 'gaussian':'gjf'} + def get_molecule_engine(engine: str, images: Optional[int]=None): + if images: + return geometric.prepare.get_molecule_engine( + input=os.path.join(datad, "hcn_neb_input.%s" %input_ext.get(engine)), + chain_coords=os.path.join(datad, "hcn_neb_input.xyz"), + images=images, + neb=True, + engine=engine, + ) + else: + param_kwargs = {'engine':engine, + 'input':os.path.join(datad, "hcn_irc_input.%s" %input_ext.get(engine)), + 'converge':['set', 'GAU_LOOSE'], + 'reset':False, + 'trust':0.05, 'irc':True, 'xyzout':'test_irc.xyz'} + params = geometric.params.OptParams(**param_kwargs) + M, engine = geometric.prepare.get_molecule_engine(**param_kwargs) + + # Assuming the coordsys is tric + IC = geometric.internal.DelocalizedInternalCoordinates(M, build=True, connect=False, addcart=False, constraints=None, + cvals=None, + conmethod=0, rigid=False) + + return M, IC, engine, params return get_molecule_engine diff --git a/geometric/tests/test_irc.py b/geometric/tests/test_irc.py index f48037ad..d3616381 100644 --- a/geometric/tests/test_irc.py +++ b/geometric/tests/test_irc.py @@ -6,26 +6,29 @@ from . import addons import geometric import numpy as np +import tempfile localizer = addons.in_folder datad = addons.datad @addons.using_psi4 -def test_hcn_irc_psi4(localizer): +def test_psi4_hcn_irc(localizer, molecule_engine_hcn): """ - IRC test without BigChem + IRC test with Psi4 """ - shutil.copy2(os.path.join(datad, 'hcn_irc.psi4in'), os.path.join(os.getcwd(), 'hcn_irc.psi4in')) - progress = geometric.optimize.run_optimizer(engine='psi4', input='hcn_irc.psi4in', converge=['set', 'GAU_LOOSE'], - nt=4, reset=False, trust=0.05, irc=True, maxiter=50) + M, IC, engine, params = molecule_engine_hcn('psi4') + coords = M.xyzs[0].flatten() * geometric.nifty.ang2bohr + dirname = tempfile.mkdtemp() + + progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) e_ref1 = -92.35408411 e_ref2 = -92.33971205 max_e = np.max(progress.qm_energies) reac_e = progress.qm_energies[0] prod_e = progress.qm_energies[-1] - # Check the mex_e is not from the end-points + # Check the max_e is not from the end-points assert reac_e < max_e assert prod_e < max_e @@ -37,22 +40,23 @@ def test_hcn_irc_psi4(localizer): assert len(progress) < 100 -@addons.using_psi4 -@addons.using_bigchem -def test_hcn_irc_psi4_bigchem(localizer): +@addons.using_qchem +def test_qchem_hcn_irc(localizer, molecule_engine_hcn): """ - IRC test with BigChem + IRC test with QChem """ - shutil.copy2(os.path.join(datad, 'hcn_irc.psi4in'), os.path.join(os.getcwd(), 'hcn_irc.psi4in')) - progress = geometric.optimize.run_optimizer(engine='psi4', input='hcn_irc.psi4in', converge=['set', 'GAU_LOOSE'], - nt=4, reset=False, trust=0.05, irc=True, maxiter=50, bigchem=True) + M, IC, engine, params = molecule_engine_hcn('qchem') + coords = M.xyzs[0].flatten() * geometric.nifty.ang2bohr + dirname = tempfile.mkdtemp() + + progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) e_ref1 = -92.35408411 e_ref2 = -92.33971205 max_e = np.max(progress.qm_energies) reac_e = progress.qm_energies[0] prod_e = progress.qm_energies[-1] - # Check the mex_e is not from the end-points + # Check the max_e is not from the end-points assert reac_e < max_e assert prod_e < max_e @@ -63,3 +67,59 @@ def test_hcn_irc_psi4_bigchem(localizer): # Check that the IRC converged in less than 100 iterations assert len(progress) < 100 + +@addons.using_gaussian +def test_gaussian_hcn_irc(localizer, molecule_engine_hcn): + """ + IRC test with Gaussian + """ + M, IC, engine, params = molecule_engine_hcn('gaussian') + coords = M.xyzs[0].flatten() * geometric.nifty.ang2bohr + dirname = tempfile.mkdtemp() + + progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) + e_ref1 = -92.35408411 + e_ref2 = -92.33971205 + max_e = np.max(progress.qm_energies) + reac_e = progress.qm_energies[0] + prod_e = progress.qm_energies[-1] + + # Check the max_e is not from the end-points + assert reac_e < max_e + assert prod_e < max_e + + # Check the end-point energies + assert np.isclose(min(reac_e, prod_e), e_ref1) + assert np.isclose(max(reac_e, prod_e), e_ref2) + + # Check that the IRC converged in less than 100 iterations + assert len(progress) < 100 + +@addons.using_terachem +def test_tera_hcn_irc(localizer, molecule_engine_hcn): + """ + IRC test with TeraChem + """ + shutil.copy2(os.path.join(datad, 'hcn_irc_input.xyz'), os.path.join(os.getcwd(), 'hcn_irc_input.xyz')) + + M, IC, engine, params = molecule_engine_hcn('tera') + coords = M.xyzs[0].flatten() * geometric.nifty.ang2bohr + dirname = tempfile.mkdtemp() + + progress = geometric.optimize.Optimize(coords, M, IC, engine, dirname, params) + e_ref1 = -92.35408411 + e_ref2 = -92.33971205 + max_e = np.max(progress.qm_energies) + reac_e = progress.qm_energies[0] + prod_e = progress.qm_energies[-1] + + # Check the max_e is not from the end-points + assert reac_e < max_e + assert prod_e < max_e + + # Check the end-point energies + assert np.isclose(min(reac_e, prod_e), e_ref1) + assert np.isclose(max(reac_e, prod_e), e_ref2) + + # Check that the IRC converged in less than 100 iterations + assert len(progress) < 100 \ No newline at end of file diff --git a/geometric/tests/test_neb.py b/geometric/tests/test_neb.py index 137e3154..9c48a003 100644 --- a/geometric/tests/test_neb.py +++ b/geometric/tests/test_neb.py @@ -14,28 +14,28 @@ datad = addons.datad exampled = addons.exampled -def test_hcn_neb_input(localizer, molecule_engine_hcn_neb): +def test_hcn_neb_input(localizer, molecule_engine_hcn): """ Test lengths of input chains """ chain_M = geometric.molecule.Molecule(os.path.join(datad, "hcn_neb_input.xyz")) nimg = 7 - M1, engine = molecule_engine_hcn_neb('psi4', nimg) + M1, engine = molecule_engine_hcn('psi4', nimg) # The number of images can't exceed the maximum number of images in the input chain - M2, engine = molecule_engine_hcn_neb('psi4', 9999) + M2, engine = molecule_engine_hcn('psi4', 9999) assert nimg == len(M1) assert len(M2) == len(chain_M) @addons.using_psi4 -def test_hcn_neb_optimize_1(localizer, molecule_engine_hcn_neb): +def test_psi4_hcn_neb_optimize_1(localizer, molecule_engine_hcn): """ Optimize a HCN chain without alignment """ - M, engine = molecule_engine_hcn_neb('psi4', 11) + M, engine = molecule_engine_hcn('psi4', 11) params = geometric.params.NEBParams(**{"optep": True, "align": False, "verbose": 1}) chain = geometric.neb.ElasticBand( @@ -52,11 +52,11 @@ def test_hcn_neb_optimize_1(localizer, molecule_engine_hcn_neb): @addons.using_psi4 -def test_hcn_neb_optimize_2(localizer, molecule_engine_hcn_neb): +def test_psi4_hcn_neb_optimize_2(localizer, molecule_engine_hcn): """ Optimize a HCN chain with alignment """ - M, engine = molecule_engine_hcn_neb('psi4', 11) + M, engine = molecule_engine_hcn('psi4', 11) # maxg and avgg are increased here to make them converge faster after the alignment params = geometric.params.NEBParams(**{"verbose": 1, "maxg": 3.0, "avgg": 2.0}) @@ -73,15 +73,16 @@ def test_hcn_neb_optimize_2(localizer, molecule_engine_hcn_neb): assert final_chain.avgg < params.avgg -@addons.using_psi4 -@addons.using_bigchem -def test_psi4_bigchem(localizer, molecule_engine_hcn_neb): +@addons.using_terachem +def test_tera_hcn_neb_optimize(localizer, molecule_engine_hcn): """ - Optimize a HCN chain without alignment with BigChem and Psi4 + NEB with TeraChem """ - M, engine = molecule_engine_hcn_neb('psi4', 11) + shutil.copy2(os.path.join(datad, 'hcn_neb_input.xyz'), os.path.join(os.getcwd(), 'hcn_neb_input.xyz')) - params = geometric.params.NEBParams(**{"align": False, "verbose": 1, "bigchem": True}) + M, engine = molecule_engine_hcn('tera', 11) + + params = geometric.params.NEBParams(**{"optep": False, "align": False}) chain = geometric.neb.ElasticBand( M, engine=engine, tmpdir=tempfile.mkdtemp(), params=params, plain=0 ) @@ -95,14 +96,55 @@ def test_psi4_bigchem(localizer, molecule_engine_hcn_neb): assert final_chain.avgg < params.avgg - @addons.using_qchem +def test_qchem_hcn_neb_optimize(localizer, molecule_engine_hcn): + """ + NEB with QChem + """ + M, engine = molecule_engine_hcn('qchem', 11) + + params = geometric.params.NEBParams(**{"optep": False, "align": False}) + chain = geometric.neb.ElasticBand( + M, engine=engine, tmpdir=tempfile.mkdtemp(), params=params, plain=0 + ) + + assert chain.coordtype == "cart" + + final_chain, optCycle = geometric.neb.OptimizeChain(chain, engine, params) + + assert optCycle <= 10 + assert final_chain.maxg < params.maxg + assert final_chain.avgg < params.avgg + + +@addons.using_gaussian +def test_qchem_hcn_neb_optimize(localizer, molecule_engine_hcn): + """ + NEB with Gaussian + """ + M, engine = molecule_engine_hcn('gaussian', 11) + + params = geometric.params.NEBParams(**{"optep": False, "align": False}) + chain = geometric.neb.ElasticBand( + M, engine=engine, tmpdir=tempfile.mkdtemp(), params=params, plain=0 + ) + + assert chain.coordtype == "cart" + + final_chain, optCycle = geometric.neb.OptimizeChain(chain, engine, params) + + assert optCycle <= 10 + assert final_chain.maxg < params.maxg + assert final_chain.avgg < params.avgg + + +@addons.using_psi4 @addons.using_bigchem -def test_qchem_bigchem(localizer, molecule_engine_hcn_neb): +def test_psi4_bigchem(localizer, molecule_engine_hcn): """ - Optimize a HCN chain without alignment with BigChem and QChem + Optimize a HCN chain without alignment with BigChem and Psi4 """ - M, engine = molecule_engine_hcn_neb('qchem', 11) + M, engine = molecule_engine_hcn('psi4', 11) params = geometric.params.NEBParams(**{"align": False, "verbose": 1, "bigchem": True}) chain = geometric.neb.ElasticBand( @@ -120,13 +162,13 @@ def test_qchem_bigchem(localizer, molecule_engine_hcn_neb): @addons.using_terachem @addons.using_bigchem -def test_terachem_bigchem(localizer, molecule_engine_hcn_neb): +def test_terachem_bigchem(localizer, molecule_engine_hcn): """ Optimize a HCN chain without alignment with BigChem and TeraChem """ shutil.copy2(os.path.join(datad, 'hcn_neb_input.xyz'), os.path.join(os.getcwd(), 'hcn_neb_input.xyz')) - M, engine = molecule_engine_hcn_neb('tera', 11) + M, engine = molecule_engine_hcn('tera', 11) params = geometric.params.NEBParams(**{"align": False, "verbose": 1, "bigchem": True}) chain = geometric.neb.ElasticBand( @@ -144,6 +186,27 @@ def test_terachem_bigchem(localizer, molecule_engine_hcn_neb): assert final_chain.avgg < params.avgg +@addons.using_qchem +@addons.using_bigchem +def test_qchem_bigchem(localizer, molecule_engine_hcn): + """ + Optimize a HCN chain without alignment with BigChem and QChem + """ + M, engine = molecule_engine_hcn('qchem', 11) + + params = geometric.params.NEBParams(**{"align": False, "verbose": 1, "bigchem": True}) + chain = geometric.neb.ElasticBand( + M, engine=engine, tmpdir=tempfile.mkdtemp(), params=params, plain=0 + ) + + assert chain.coordtype == "cart" + + final_chain, optCycle = geometric.neb.OptimizeChain(chain, engine, params) + + assert optCycle <= 10 + assert final_chain.maxg < params.maxg + assert final_chain.avgg < params.avgg + class TestPsi4WorkQueueNEB: @@ -159,8 +222,8 @@ def work_queue_cleanup(self): @addons.using_psi4 @addons.using_workqueue - def test_psi4_work_queue_neb(self, localizer, molecule_engine_hcn_neb): - M, engine = molecule_engine_hcn_neb('psi4', 11) + def test_psi4_work_queue_neb(self, localizer, molecule_engine_hcn): + M, engine = molecule_engine_hcn('psi4', 11) params = geometric.params.NEBParams(**{"optep": True, "align": False, "verbose": 1}) chain = geometric.neb.ElasticBand( M, engine=engine, tmpdir=tempfile.mkdtemp(), params=params, plain=0 @@ -181,6 +244,83 @@ def test_psi4_work_queue_neb(self, localizer, molecule_engine_hcn_neb): geometric.nifty.destroyWorkQueue() +class TestQChemWorkQueueNEB: + + """ Tests are put into class so that the fixture can terminate the worker process. """ + + @pytest.fixture(autouse=True) + def work_queue_cleanup(self): + self.workers = None + yield + if self.workers is not None: + for worker in self.workers: + worker.terminate() + + @addons.using_qchem + @addons.using_workqueue + def test_qchem_work_queue_neb(self, localizer, molecule_engine_hcn): + M, engine = molecule_engine_hcn('qchem', 11) + params = geometric.params.NEBParams(**{"optep": False, "align": False, "verbose": 1}) + chain = geometric.neb.ElasticBand( + M, engine=engine, tmpdir=tempfile.mkdtemp(), params=params, plain=0 + ) + + geometric.nifty.createWorkQueue(9192, debug=False) + wq = geometric.nifty.getWorkQueue() + worker_program = geometric.nifty.which('work_queue_worker') + # Assume 4 threads are available + self.workers = [ + subprocess.Popen([os.path.join(worker_program, "work_queue_worker"), "localhost", str(wq.port)], + stdout=subprocess.PIPE) for i in range(4)] + + final_chain, optCycle = geometric.neb.OptimizeChain(chain, engine, params) + + assert optCycle < 10 + assert final_chain.maxg < params.maxg + assert final_chain.avgg < params.avgg + geometric.nifty.destroyWorkQueue() + + +class TestTerachemWorkQueueNEB: + + """ Tests are put into class so that the fixture can terminate the worker process. """ + + @pytest.fixture(autouse=True) + def work_queue_cleanup(self): + self.workers = None + yield + if self.workers is not None: + for worker in self.workers: + worker.terminate() + + @addons.using_terachem + @addons.using_workqueue + def test_terachem_work_queue_neb(self, localizer, molecule_engine_hcn): + + shutil.copy2(os.path.join(datad, 'hcn_neb_input.xyz'), os.path.join(os.getcwd(), 'hcn_neb_input.xyz')) + + M, engine = molecule_engine_hcn('tera', 11) + params = geometric.params.NEBParams(**{"optep": False, "align": False, "verbose": 1}) + chain = geometric.neb.ElasticBand( + M, engine=engine, tmpdir=tempfile.mkdtemp(), params=params, plain=0 + ) + + geometric.nifty.createWorkQueue(9193, debug=False) + wq = geometric.nifty.getWorkQueue() + worker_program = geometric.nifty.which('work_queue_worker') + # Assume 4 threads are available + self.workers = [ + subprocess.Popen([os.path.join(worker_program, "work_queue_worker"), "localhost", str(wq.port)], + stdout=subprocess.PIPE) for i in range(4)] + + final_chain, optCycle = geometric.neb.OptimizeChain(chain, engine, params) + + assert optCycle < 10 + assert final_chain.maxg < params.maxg + assert final_chain.avgg < params.avgg + geometric.nifty.destroyWorkQueue() + + @addons.using_qcelemental def test_hcn_neb_service_arrange(localizer): """ diff --git a/setup.py b/setup.py index b4f43526..655ce32a 100644 --- a/setup.py +++ b/setup.py @@ -9,7 +9,7 @@ name='geometric', description='Geometry optimization for quantum chemistry', url='https://github.com/leeping/geomeTRIC', - author='Lee-Ping Wang, Chenchen Song', + author='Lee-Ping Wang, Chenchen Song, Heejune Park', author_email='leeping@ucdavis.edu', packages=find_packages(), package_data={'': ['*.ini']},