diff --git a/Vanilla/3,4-Dihydroxybenzaldehyd/orca.xyz b/Vanilla/3,4-Dihydroxybenzaldehyd/orca.xyz index 8286707..fa34f23 100644 --- a/Vanilla/3,4-Dihydroxybenzaldehyd/orca.xyz +++ b/Vanilla/3,4-Dihydroxybenzaldehyd/orca.xyz @@ -1,18 +1,18 @@ 16 -Coordinates from ORCA-job orca - O -2.91052100000000 -0.39830200000000 -0.22266100000000 - C -1.51577600000000 -0.34298900000000 -0.14689800000000 - C -0.73979200000000 -1.46680500000000 0.06432600000000 - C 0.63637200000000 -1.41214400000000 0.13907500000000 - C 1.26581000000000 -0.16924300000000 -0.00507800000000 - C 2.73756900000000 -0.07259000000000 0.06926500000000 - O 3.29590800000000 1.06466800000000 -0.06371600000000 - C 0.52166400000000 0.97475900000000 -0.21734400000000 - C -0.87074700000000 0.87749400000000 -0.28682900000000 - O -1.60530800000000 2.04047400000000 -0.50130000000000 - H -3.49744700000000 0.00831100000000 0.50883800000000 - H -1.24585800000000 -2.43406900000000 0.17553000000000 - H 1.21755400000000 -2.31954300000000 0.30689800000000 - H 3.30230100000000 -0.98089500000000 0.23624500000000 - H 1.03539600000000 1.92321000000000 -0.32534200000000 - H -1.62712600000000 2.70766500000000 0.26899200000000 +Coordinates from ORCA-job orca E -495.115813588581 + O -2.90110691358288 -0.51692524513647 0.01487714510160 + C -1.55444495863094 -0.41713073524318 0.01862222818609 + C -0.74605385640593 -1.56141653848424 0.11089568445253 + C 0.64789311555723 -1.42923171983446 0.11230324636711 + C 1.24683706783291 -0.15758661282749 0.02178019192549 + C 2.71511196888306 -0.01105724076911 0.02323121468780 + O 3.31193163080971 1.05395852612019 -0.05086868468876 + C 0.43478533455484 0.99810785586346 -0.07137203165564 + C -0.94836719363195 0.87104497376792 -0.07311181285260 + O -1.84721429500887 1.90254343805105 -0.15810858198826 + H -3.25041345042826 0.39719223248884 -0.05596891561040 + H -1.23616101145949 -2.54307310312085 0.18049269339309 + H 1.28763932187855 -2.32317047791563 0.18446284524380 + H 3.27607572363994 -0.99223740387371 0.10107983105660 + H 0.93388681028429 1.97875718005558 -0.14108629423268 + H -1.37040029429222 2.75022587085810 -0.21722775938579 diff --git a/Vanilla/3,4-Dihydroxybenzaldehyd/orca_opt.out b/Vanilla/3,4-Dihydroxybenzaldehyd/orca_opt.out index cade665..c1368a2 100644 --- a/Vanilla/3,4-Dihydroxybenzaldehyd/orca_opt.out +++ b/Vanilla/3,4-Dihydroxybenzaldehyd/orca_opt.out @@ -51,9 +51,9 @@ ######################################################### - Program Version 6.1.1 - RELEASE - - (GIT: $487d211c$) - ($2025-11-21 10:33:24 +0100$) + Program Version 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): @@ -165,16 +165,16 @@ interface, adapt or use parts of their codes: LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices - BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED - Core in use : Haswell + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** - * Starting time: Wed Jul 15 11:32:23 2026 - * Host name: kseng-Akoya-P5320-E-MD8875-2431 - * Process ID: 39951 - * Working dir.: /home/kseng/Masterthesis/nmr-project/Vanilla/3,4-Dihydroxybenzaldehyd + * Starting time: Thu Jul 16 11:40:59 2026 + * Host name: algochem-pc1 + * Process ID: 7620 + * Working dir.: /home/kilian/NMRProject/Vanilla/3,4-Dihydroxybenzaldehyd *********************************** @@ -216,10 +216,11 @@ WARNING: Geometry Optimization NAME = orca.inp | 1> !PBE D4 DEF2-SVP OPT | 2> -| 3> -| 4> * xyzfile 0 1 orca.xyz -| 5> -| 6> ****END OF INPUT**** +| 3> %PAL NPROCS 10 END +| 4> +| 5> * xyzfile 0 1 orca.xyz +| 6> +| 7> ****END OF INPUT**** ================================================================================ ***************************** @@ -470,6 +471,12 @@ Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- @@ -545,16 +552,16 @@ Checking whether 4 symmetric matrices of dimension 170 fit in memory MB left = 4089.04 MB needed = 0.44 Data fit in memory = YES -Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.2 sec) +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.108799363501 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.961e-04 -Time for diagonalization ... 0.007 sec +Time for diagonalization ... 0.003 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec -Total time needed ... 0.009 sec +Total time needed ... 0.005 sec ------------------- DFT GRID GENERATION @@ -575,12 +582,18 @@ Total number of grid points ... 79644 Total number of batches ... 1252 Average number of points per batch ... 63 Average number of grid points per atom ... 4978 -Grids setup in 0.7 sec +Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) -SHARK setup successfully completed in 1.3 seconds +SHARK setup successfully completed in 0.4 seconds -Maximum memory used throughout the entire STARTUP-calculation: 32.9 MB +Maximum memory used throughout the entire STARTUP-calculation: 21.3 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF @@ -681,10 +694,10 @@ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done -Starting the Coulomb interaction ... done ( 0.2 sec) -Making the grid ... done ( 0.2 sec) +Starting the Coulomb interaction ... done ( 0.0 sec) +Making the grid ... done ( 0.1 sec) Mapping shells ... done -Starting the XC term evaluation ... done ( 0.2 sec) +Starting the XC term evaluation ... done ( 0.0 sec) promolecular density results # of electrons = 71.994745536 EX = -61.975386195 @@ -695,11 +708,17 @@ Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ - INITIAL GUESS DONE ( 0.6 sec) + INITIAL GUESS DONE ( 0.1 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** -Finished Guess after 0.7 sec -Maximum memory used throughout the entire GUESS-calculation: 11.7 MB +Finished Guess after 0.5 sec +Maximum memory used throughout the entire GUESS-calculation: 9.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF @@ -710,30 +729,30 @@ Maximum memory used throughout the entire GUESS-calculation: 11.7 MB Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** - 1 -494.8279329806720739 0.00e+00 5.31e-03 1.94e-01 2.29e-01 0.700 1.2 + 1 -494.8279329806718465 0.00e+00 1.73e-02 1.94e-01 2.29e-01 0.700 0.1 Warning: op=0 Small HOMO/LUMO gap ( 0.088) - skipping pre-diagonalization Will do a full diagonalization - 2 -494.9438083941840318 -1.16e-01 3.00e-03 8.38e-02 7.66e-02 0.700 0.9 + 2 -494.9438083941833497 -1.16e-01 9.73e-03 8.38e-02 7.66e-02 0.700 0.1 ***Turning on AO-DIIS*** - 3 -494.9800903238388514 -3.63e-02 1.15e-03 2.81e-02 2.06e-02 0.700 0.9 - 4 -495.0033249815615477 -2.32e-02 1.82e-03 3.95e-02 1.68e-02 0.000 0.9 - 5 -495.0564921931635922 -5.32e-02 4.94e-04 1.29e-02 6.55e-03 0.000 0.9 + 3 -494.9800903238401020 -3.63e-02 3.74e-03 2.81e-02 2.06e-02 0.700 0.1 + 4 -495.0033249815618888 -2.32e-02 5.92e-03 3.95e-02 1.68e-02 0.000 0.1 + 5 -495.0564921931631375 -5.32e-02 1.61e-03 1.29e-02 6.55e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- - 6 -495.0569570736694800 -4.65e-04 2.01e-04 3.64e-03 2.25e-03 0.9 + 6 -495.0569570736689116 -4.65e-04 6.52e-04 3.64e-03 2.25e-03 0.1 *** Restarting incremental Fock matrix formation *** - 7 -495.0570070732553063 -5.00e-05 1.51e-04 3.33e-03 4.32e-04 1.0 - 8 -495.0569881723632193 1.89e-05 1.04e-04 3.85e-03 1.28e-03 0.8 - 9 -495.0570160499392500 -2.79e-05 7.37e-05 1.44e-03 2.75e-04 0.8 - 10 -495.0570114430956323 4.61e-06 4.18e-05 1.10e-03 3.88e-04 0.8 - 11 -495.0570176497409989 -6.21e-06 3.70e-05 5.52e-04 1.65e-04 0.8 - 12 -495.0570171451844885 5.05e-07 1.96e-05 3.46e-04 1.69e-04 0.8 - 13 -495.0570181641408567 -1.02e-06 1.25e-05 3.00e-04 3.43e-05 0.8 - 14 -495.0570180838751071 8.03e-08 7.07e-06 1.52e-04 5.72e-05 0.7 - 15 -495.0570182098101100 -1.26e-07 3.36e-06 7.97e-05 8.79e-06 0.7 - 16 -495.0570182007597282 9.05e-09 1.97e-06 5.42e-05 1.73e-05 0.7 + 7 -495.0570070732564432 -5.00e-05 4.89e-04 3.33e-03 4.32e-04 0.1 + 8 -495.0569881723618550 1.89e-05 3.37e-04 3.85e-03 1.28e-03 0.1 + 9 -495.0570160499387953 -2.79e-05 2.39e-04 1.44e-03 2.75e-04 0.1 + 10 -495.0570114430949502 4.61e-06 1.36e-04 1.10e-03 3.88e-04 0.1 + 11 -495.0570176497400894 -6.21e-06 1.20e-04 5.52e-04 1.65e-04 0.1 + 12 -495.0570171451835790 5.05e-07 6.38e-05 3.46e-04 1.69e-04 0.1 + 13 -495.0570181641426757 -1.02e-06 4.06e-05 3.00e-04 3.43e-05 0.1 + 14 -495.0570180838757892 8.03e-08 2.30e-05 1.52e-04 5.72e-05 0.1 + 15 -495.0570182098088594 -1.26e-07 1.09e-05 7.97e-05 8.79e-06 0.1 + 16 -495.0570182007593871 9.05e-09 6.38e-06 5.42e-05 1.73e-05 0.1 **** Energy Check signals convergence **** ***************************************************** @@ -747,34 +766,34 @@ Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Tim TOTAL SCF ENERGY ---------------- -Total Energy : -495.05701821517329 Eh -13471.18633 eV +Total Energy : -495.05701821517249 Eh -13471.18633 eV Components: Nuclear Repulsion : 487.10879936350130 Eh 13254.90430 eV -Electronic Energy : -982.16581757867459 Eh -26726.09062 eV -One Electron Energy: -1640.94412490212471 Eh -44652.35972 eV -Two Electron Energy: 658.77830732345012 Eh 17926.26910 eV +Electronic Energy : -982.16581757867380 Eh -26726.09062 eV +One Electron Energy: -1640.94412490212403 Eh -44652.35972 eV +Two Electron Energy: 658.77830732345024 Eh 17926.26910 eV Virial components: -Potential Energy : -985.69536623272029 Eh -26822.13453 eV -Kinetic Energy : 490.63834801754700 Eh 13350.94820 eV +Potential Energy : -985.69536623271983 Eh -26822.13453 eV +Kinetic Energy : 490.63834801754734 Eh 13350.94820 eV Virial Ratio : 2.00900596175468 DFT components: -N(Alpha) : 36.000007909838 electrons -N(Beta) : 36.000007909838 electrons +N(Alpha) : 36.000007909837 electrons +N(Beta) : 36.000007909837 electrons N(Total) : 72.000015819675 electrons E(X) : -62.850780229981 Eh E(C) : -2.429945122528 Eh -E(XC) : -65.280725352509 Eh +E(XC) : -65.280725352508 Eh --------------- SCF CONVERGENCE --------------- - Last Energy change ... -9.0504e-09 Tolerance : 1.0000e-08 + Last Energy change ... -9.0495e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 5.4171e-05 Tolerance : 1.0000e-07 - Last RMS-Density change ... 1.9651e-06 Tolerance : 5.0000e-09 + Last RMS-Density change ... 6.3844e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 2.2512e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.7310e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.4089e-05 Tolerance : 1.0000e-05 @@ -1165,22 +1184,22 @@ LOEWDIN REDUCED ORBITAL CHARGES FA - Mayer's free valence ATOM NA ZA QA VA BVA FA - 0 O 8.2656 8.0000 -0.2656 2.1662 2.1662 -0.0000 + 0 O 8.2656 8.0000 -0.2656 2.1662 2.1662 0.0000 1 C 5.8113 6.0000 0.1887 3.8734 3.8734 -0.0000 2 C 6.0594 6.0000 -0.0594 3.8429 3.8429 -0.0000 - 3 C 5.9764 6.0000 0.0236 3.7314 3.7314 -0.0000 - 4 C 6.0109 6.0000 -0.0109 3.6589 3.6589 0.0000 + 3 C 5.9764 6.0000 0.0236 3.7314 3.7314 0.0000 + 4 C 6.0109 6.0000 -0.0109 3.6589 3.6589 -0.0000 5 C 5.8294 6.0000 0.1706 4.0397 4.0397 -0.0000 6 O 8.2230 8.0000 -0.2230 2.2494 2.2494 0.0000 7 C 6.0280 6.0000 -0.0280 3.7795 3.7795 0.0000 8 C 5.8936 6.0000 0.1064 3.8788 3.8788 -0.0000 - 9 O 8.2676 8.0000 -0.2676 2.1462 2.1462 -0.0000 - 10 H 0.7859 1.0000 0.2141 0.9849 0.9849 0.0000 + 9 O 8.2676 8.0000 -0.2676 2.1462 2.1462 0.0000 + 10 H 0.7859 1.0000 0.2141 0.9849 0.9849 -0.0000 11 H 1.0092 1.0000 -0.0092 0.9975 0.9975 -0.0000 12 H 1.0145 1.0000 -0.0145 0.9883 0.9883 -0.0000 - 13 H 1.0162 1.0000 -0.0162 0.9818 0.9818 0.0000 + 13 H 1.0162 1.0000 -0.0162 0.9818 0.9818 -0.0000 14 H 1.0194 1.0000 -0.0194 1.0368 1.0368 0.0000 - 15 H 0.7898 1.0000 0.2102 0.9816 0.9816 -0.0000 + 15 H 0.7898 1.0000 0.2102 0.9816 0.9816 0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 1.1554 B( 0-O , 10-H ) : 0.9234 B( 1-C , 2-C ) : 1.3425 @@ -1194,32 +1213,32 @@ B( 9-O , 15-H ) : 0.9356 TIMINGS ------- -Total SCF time: 0 days 0 hours 0 min 14 sec +Total SCF time: 0 days 0 hours 0 min 1 sec -Total time .... 14.688 sec -Sum of individual times .... 13.856 sec ( 94.3%) +Total time .... 1.749 sec +Sum of individual times .... 1.678 sec ( 95.9%) -SCF preparation .... 0.089 sec ( 0.6%) -Fock matrix formation .... 13.647 sec ( 92.9%) - Startup .... 0.003 sec ( 0.0% of F) - Split-RI-J .... 4.721 sec ( 34.6% of F) - XC integration .... 9.643 sec ( 70.7% of F) +SCF preparation .... 0.422 sec ( 24.1%) +Fock matrix formation .... 1.102 sec ( 63.0%) + Startup .... 0.002 sec ( 0.2% of F) + Split-RI-J .... 0.378 sec ( 34.3% of F) + XC integration .... 0.723 sec ( 65.6% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) - Basis function eval. .... 3.469 sec ( 36.0% of XC) - Density eval. .... 1.919 sec ( 19.9% of XC) - XC-Functional eval. .... 0.864 sec ( 9.0% of XC) - XC-Potential eval. .... 2.952 sec ( 30.6% of XC) + Basis function eval. .... 0.222 sec ( 30.7% of XC) + Density eval. .... 0.120 sec ( 16.6% of XC) + XC-Functional eval. .... 0.041 sec ( 5.7% of XC) + XC-Potential eval. .... 0.156 sec ( 21.5% of XC) Diagonalization .... 0.000 sec ( 0.0%) -Density matrix formation .... 0.015 sec ( 0.1%) -Total Energy calculation .... 0.002 sec ( 0.0%) -Population analysis .... 0.006 sec ( 0.0%) -Orbital Transformation .... 0.012 sec ( 0.1%) +Density matrix formation .... 0.018 sec ( 1.0%) +Total Energy calculation .... 0.010 sec ( 0.6%) +Population analysis .... 0.006 sec ( 0.4%) +Orbital Transformation .... 0.012 sec ( 0.7%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) -DIIS solution .... 0.043 sec ( 0.3%) -SOSCF solution .... 0.042 sec ( 0.3%) -Finished LeanSCF after 14.7 sec +DIIS solution .... 0.056 sec ( 3.2%) +SOSCF solution .... 0.053 sec ( 3.0%) +Finished LeanSCF after 1.8 sec -Maximum memory used throughout the entire LEANSCF-calculation: 17.7 MB +Maximum memory used throughout the entire LEANSCF-calculation: 9.8 MB ------------------------------------------------------------------------------- @@ -1239,14 +1258,20 @@ Dispersion correction -0.016897301 FINAL SINGLE POINT ENERGY -495.073915515843 ------------------------- -------------------- + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) -HCore & Overlap gradient (SHARK) ... done ( 0.3 sec) -Split-RIJ-J gradient (SHARK) ... done ( 1.4 sec) -XC gradient ... done ( 4.6 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- @@ -1315,14 +1340,14 @@ MAX gradient ... 0.0898733837 TIMINGS ------- -Total SCF gradient time .... 6.287 sec +Total SCF gradient time .... 0.424 sec -Densities .... 0.000 sec ( 0.0%) -One electron gradient .... 0.258 sec ( 4.1%) -RI-J Coulomb gradient .... 1.397 sec ( 22.2%) -XC gradient .... 4.601 sec ( 73.2%) +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.016 sec ( 3.7%) +RI-J Coulomb gradient .... 0.112 sec ( 26.5%) +XC gradient .... 0.261 sec ( 61.6%) -Maximum memory used throughout the entire SCFGRAD-calculation: 31.7 MB +Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ @@ -1456,19 +1481,19 @@ The optimization has not yet converged - more geometry cycles are needed ---------------------------------------------------------------------------- Geometry step timings: -Preparation and reading OPT file: 0.000 s ( 0.282 %) -Internal coordinates : 0.000 s ( 0.406 %) -B/P matrices and projection : 0.001 s ( 6.248 %) -Hessian update/contruction : 0.000 s ( 2.886 %) -Making the step : 0.009 s (82.448 %) -Converting the step to Cartesian: 0.000 s ( 0.927 %) -Storing new data : 0.000 s ( 0.521 %) -Checking convergence : 0.000 s ( 0.582 %) -Final printing : 0.001 s ( 5.701 %) -Total time : 0.011 s +Preparation and reading OPT file: 0.000 s ( 1.458 %) +Internal coordinates : 0.000 s ( 1.525 %) +B/P matrices and projection : 0.001 s (45.932 %) +Hessian update/contruction : 0.000 s (12.780 %) +Making the step : 0.001 s (29.593 %) +Converting the step to Cartesian: 0.000 s ( 1.966 %) +Storing new data : 0.000 s ( 0.746 %) +Checking convergence : 0.000 s ( 0.576 %) +Final printing : 0.000 s ( 5.356 %) +Total time : 0.003 s -Time for energy+gradient : 23.919 s -Time for complete geometry iter : 24.116 s +Time for energy+gradient : 5.181 s +Time for complete geometry iter : 5.786 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 2 * @@ -1518,19 +1543,19 @@ CARTESIAN COORDINATES (A.U.) INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 1.369272537151 0.00000000 0.00000000 - C 2 1 0 1.399430130608 120.92765446 0.00000000 + C 1 0 0 1.369272537150 0.00000000 0.00000000 + C 2 1 0 1.399430130607 120.92765446 0.00000000 C 3 2 1 1.393375096231 121.39350429 177.56521711 C 4 3 2 1.412700461544 119.24340021 0.15495302 C 5 4 3 1.480310612981 120.19205943 179.90429515 O 6 5 4 1.237967932429 121.87346269 180.05476278 C 5 4 3 1.401925406746 120.21082387 359.79564896 C 8 5 4 1.401471152609 119.71678178 0.26409864 - O 9 8 5 1.379276245513 119.90740529 181.29633743 - H 1 2 3 0.973051662410 116.32402390 117.23060511 + O 9 8 5 1.379276245512 119.90740529 181.29633743 + H 1 2 3 0.973051662409 116.32402390 117.23060511 H 3 2 1 1.101405149866 118.39504706 357.93074588 - H 4 3 2 1.099762491656 120.21566494 180.04385560 - H 6 5 4 1.117090792285 117.06422523 359.92333360 + H 4 3 2 1.099762491655 120.21566494 180.04385560 + H 6 5 4 1.117090792286 117.06422523 359.92333360 H 8 5 4 1.098006081472 118.91352907 180.43835271 H 10 9 8 0.974336108825 112.97332479 292.95271306 @@ -1538,22 +1563,28 @@ INTERNAL COORDINATES (ANGSTROEM) INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 2.587550097914 0.00000000 0.00000000 - C 2 1 0 2.644539690406 120.92765446 0.00000000 - C 3 2 1 2.633097333703 121.39350429 177.56521711 - C 4 3 2 2.669616981582 119.24340021 0.15495302 + C 1 0 0 2.587550097913 0.00000000 0.00000000 + C 2 1 0 2.644539690405 120.92765446 0.00000000 + C 3 2 1 2.633097333702 121.39350429 177.56521711 + C 4 3 2 2.669616981581 119.24340021 0.15495302 C 5 4 3 2.797381651671 120.19205943 179.90429515 O 6 5 4 2.339420354868 121.87346269 180.05476278 C 5 4 3 2.649255078936 120.21082387 359.79564896 C 8 5 4 2.648396663022 119.71678178 0.26409864 - O 9 8 5 2.606454367043 119.90740529 181.29633743 + O 9 8 5 2.606454367041 119.90740529 181.29633743 H 1 2 3 1.838801156111 116.32402390 117.23060511 H 3 2 1 2.081354095737 118.39504706 357.93074588 - H 4 3 2 2.078249921588 120.21566494 180.04385560 - H 6 5 4 2.110995664144 117.06422523 359.92333360 - H 8 5 4 2.074930787362 118.91352907 180.43835271 + H 4 3 2 2.078249921587 120.21566494 180.04385560 + H 6 5 4 2.110995664145 117.06422523 359.92333360 + H 8 5 4 2.074930787363 118.91352907 180.43835271 H 10 9 8 1.841228408069 112.97332479 292.95271306 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - @@ -1626,15 +1657,15 @@ Checking whether 4 symmetric matrices of dimension 170 fit in memory MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) -Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.211747722279 Eh +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.211747722323 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.178e-04 -Time for diagonalization ... 0.003 sec +Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec -Total time needed ... 0.005 sec +Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION @@ -1655,40 +1686,52 @@ Total number of grid points ... 79648 Total number of batches ... 1253 Average number of points per batch ... 63 Average number of grid points per atom ... 4978 -Grids setup in 0.7 sec +Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) -SHARK setup successfully completed in 0.8 seconds +SHARK setup successfully completed in 0.3 seconds -Maximum memory used throughout the entire STARTUP-calculation: 33.2 MB +Maximum memory used throughout the entire STARTUP-calculation: 21.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** -Finished Guess after 0.1 sec -Maximum memory used throughout the entire GUESS-calculation: 11.9 MB +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 9.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** - 1 -495.0690935542496618 0.00e+00 9.52e-04 2.45e-02 2.25e-02 0.700 1.0 - 2 -495.0710066104173848 -1.91e-03 7.94e-04 2.03e-02 1.68e-02 0.700 0.9 + 1 -495.0690935542513671 0.00e+00 3.09e-03 2.45e-02 2.25e-02 0.700 0.1 + 2 -495.0710066104174985 -1.91e-03 2.58e-03 2.03e-02 1.68e-02 0.700 0.1 ***Turning on AO-DIIS*** - 3 -495.0723541566862878 -1.35e-03 5.65e-04 1.34e-02 1.19e-02 0.700 0.8 - 4 -495.0732772878684500 -9.23e-04 1.38e-03 3.33e-02 8.26e-03 0.000 0.8 + 3 -495.0723541566857193 -1.35e-03 1.84e-03 1.34e-02 1.19e-02 0.700 0.1 + 4 -495.0732772878682226 -9.23e-04 4.48e-03 3.33e-02 8.26e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- - 5 -495.0754655850964809 -2.19e-03 8.14e-05 1.84e-03 1.11e-03 0.9 + 5 -495.0754655850984136 -2.19e-03 2.64e-04 1.84e-03 1.11e-03 0.1 *** Restarting incremental Fock matrix formation *** - 6 -495.0754706893488901 -5.10e-06 9.34e-05 2.82e-03 5.07e-04 1.1 - 7 -495.0754521986409600 1.85e-05 7.30e-05 2.66e-03 1.54e-03 0.9 - 8 -495.0754742383123812 -2.20e-05 5.16e-05 1.73e-03 1.68e-04 1.0 - 9 -495.0754705646493221 3.67e-06 3.62e-05 1.10e-03 3.52e-04 1.0 - 10 -495.0754749597094815 -4.40e-06 9.99e-06 1.94e-04 3.82e-05 0.9 - 11 -495.0754748059474650 1.54e-07 6.91e-06 1.61e-04 7.71e-05 0.8 - 12 -495.0754749982430667 -1.92e-07 2.63e-06 4.50e-05 8.13e-06 0.8 - 13 -495.0754749863920097 1.19e-08 1.69e-06 3.06e-05 1.58e-05 0.8 - 14 -495.0754749987605692 -1.24e-08 4.53e-07 1.00e-05 1.82e-06 0.8 + 6 -495.0754706893495722 -5.10e-06 3.04e-04 2.82e-03 5.07e-04 0.1 + 7 -495.0754521986208374 1.85e-05 2.37e-04 2.66e-03 1.54e-03 0.1 + 8 -495.0754742383094253 -2.20e-05 1.68e-04 1.73e-03 1.68e-04 0.1 + 9 -495.0754705646389766 3.67e-06 1.18e-04 1.10e-03 3.52e-04 0.1 + 10 -495.0754749597002728 -4.40e-06 3.25e-05 1.94e-04 3.82e-05 0.1 + 11 -495.0754748060918473 1.54e-07 2.25e-05 1.61e-04 7.71e-05 0.1 + 12 -495.0754749984083674 -1.92e-07 8.54e-06 4.50e-05 8.13e-06 0.1 + 13 -495.0754749862495601 1.22e-08 5.48e-06 3.06e-05 1.58e-05 0.1 + 14 -495.0754749982530711 -1.20e-08 1.48e-06 1.00e-05 1.82e-06 0.1 *** Gradient check signals convergence *** ***************************************************** @@ -1702,43 +1745,43 @@ Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Tim TOTAL SCF ENERGY ---------------- -Total Energy : -495.07547499669283 Eh -13471.68856 eV +Total Energy : -495.07547499643817 Eh -13471.68856 eV Components: -Nuclear Repulsion : 486.21174772227880 Eh 13230.49428 eV -Electronic Energy : -981.28722271897163 Eh -26702.18284 eV -One Electron Energy: -1638.94156988371265 Eh -44597.86743 eV -Two Electron Energy: 657.65434716474101 Eh 17895.68459 eV +Nuclear Repulsion : 486.21174772232337 Eh 13230.49428 eV +Electronic Energy : -981.28722271876154 Eh -26702.18284 eV +One Electron Energy: -1638.94156989748785 Eh -44597.86743 eV +Two Electron Energy: 657.65434717872631 Eh 17895.68459 eV Virial components: -Potential Energy : -985.73598665120096 Eh -26823.23986 eV -Kinetic Energy : 490.66051165450813 Eh 13351.55130 eV -Virial Ratio : 2.00899800011885 +Potential Energy : -985.73598665812847 Eh -26823.23986 eV +Kinetic Energy : 490.66051166169035 Eh 13351.55130 eV +Virial Ratio : 2.00899800010357 DFT components: -N(Alpha) : 35.999996865196 electrons -N(Beta) : 35.999996865196 electrons -N(Total) : 71.999993730392 electrons -E(X) : -62.862752682743 Eh -E(C) : -2.430823692479 Eh -E(XC) : -65.293576375222 Eh +N(Alpha) : 35.999996865172 electrons +N(Beta) : 35.999996865172 electrons +N(Total) : 71.999993730343 electrons +E(X) : -62.862752685118 Eh +E(C) : -2.430823692688 Eh +E(XC) : -65.293576377806 Eh --------------- SCF CONVERGENCE --------------- - Last Energy change ... 1.2369e-08 Tolerance : 1.0000e-08 + Last Energy change ... 1.2004e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.0041e-05 Tolerance : 1.0000e-07 - Last RMS-Density change ... 4.5269e-07 Tolerance : 5.0000e-09 + Last RMS-Density change ... 1.4818e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.1081e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.8228e-06 Tolerance : 1.0000e-05 - Last Orbital Rotation ... 1.3793e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.3792e-05 Tolerance : 1.0000e-05 -Total SCF time: 0 days 0 hours 0 min 13 sec -Finished LeanSCF after 13.3 sec +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.4 sec -Maximum memory used throughout the entire LEANSCF-calculation: 17.7 MB +Maximum memory used throughout the entire LEANSCF-calculation: 9.9 MB ------------------------------------------------------------------------------- @@ -1752,17 +1795,23 @@ Dispersion correction -0.016828656 ------------------------- -------------------- -FINAL SINGLE POINT ENERGY -495.092303652854 +FINAL SINGLE POINT ENERGY -495.092303652600 ------------------------- -------------------- + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) -HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) -Split-RIJ-J gradient (SHARK) ... done ( 1.1 sec) -XC gradient ... done ( 5.1 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- @@ -1787,10 +1836,10 @@ DISPERSION GRADIENT 16 H : -0.000042574 0.000092509 0.000006251 Difference to translation invariance: - : 0.0000000000 0.0000000000 0.0000000000 + : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: - : -0.0000000000 0.0000000000 -0.0000000000 + : 0.0000000000 -0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0011228779 RMS gradient ... 0.0001620735 @@ -1800,45 +1849,45 @@ MAX gradient ... 0.0003964992 CARTESIAN GRADIENT ------------------ - 1 O : -0.001337279 0.016694039 0.005443667 - 2 C : 0.014386103 -0.007023642 -0.004048377 - 3 C : 0.002790691 0.013646374 0.001094490 - 4 C : -0.000500602 -0.005905114 0.001696583 - 5 C : -0.007867979 0.012446799 -0.002451415 - 6 C : -0.002866553 -0.033591366 0.004424894 - 7 O : 0.004246315 0.020319279 -0.002640599 - 8 C : 0.006422169 0.003199460 -0.001184925 - 9 C : -0.009397161 -0.023946780 -0.003973479 - 10 O : 0.011539917 0.006395843 0.002781487 + 1 O : -0.001337280 0.016694037 0.005443667 + 2 C : 0.014386106 -0.007023636 -0.004048374 + 3 C : 0.002790689 0.013646374 0.001094487 + 4 C : -0.000500603 -0.005905112 0.001696585 + 5 C : -0.007867977 0.012446799 -0.002451416 + 6 C : -0.002866555 -0.033591367 0.004424894 + 7 O : 0.004246316 0.020319279 -0.002640599 + 8 C : 0.006422167 0.003199461 -0.001184923 + 9 C : -0.009397162 -0.023946783 -0.003973483 + 10 O : 0.011539918 0.006395842 0.002781488 11 H : -0.008547177 -0.008680644 -0.000096909 - 12 H : 0.001500064 -0.001353742 -0.000112696 - 13 H : -0.001156735 0.000194295 -0.000174839 - 14 H : -0.001653982 0.006471352 -0.000905677 - 15 H : -0.000128864 -0.001415441 0.000504224 - 16 H : -0.007428926 0.002549288 -0.000356431 + 12 H : 0.001500063 -0.001353742 -0.000112696 + 13 H : -0.001156735 0.000194296 -0.000174839 + 14 H : -0.001653981 0.006471352 -0.000905677 + 15 H : -0.000128865 -0.001415443 0.000504225 + 16 H : -0.007428925 0.002549287 -0.000356431 Difference to translation invariance: : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: - : 0.0001065676 0.0000638316 -0.0001512576 + : 0.0001065671 0.0000638270 -0.0001512583 -Norm of the Cartesian gradient ... 0.0617136731 -RMS gradient ... 0.0089076014 -MAX gradient ... 0.0335913663 +Norm of the Cartesian gradient ... 0.0617136741 +RMS gradient ... 0.0089076016 +MAX gradient ... 0.0335913671 ------- TIMINGS ------- -Total SCF gradient time .... 6.515 sec +Total SCF gradient time .... 0.419 sec -Densities .... 0.001 sec ( 0.0%) -One electron gradient .... 0.204 sec ( 3.1%) -RI-J Coulomb gradient .... 1.149 sec ( 17.6%) -XC gradient .... 5.132 sec ( 78.8%) +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.015 sec ( 3.5%) +RI-J Coulomb gradient .... 0.105 sec ( 25.0%) +XC gradient .... 0.260 sec ( 62.0%) -Maximum memory used throughout the entire SCFGRAD-calculation: 31.7 MB +Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ @@ -1855,7 +1904,7 @@ Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 71 Current Energy .... -495.092303653 Eh -Current gradient norm .... 0.061713673 Eh/bohr +Current gradient norm .... 0.061713674 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.300 Updating the Hessian (BFGS) .... done @@ -1864,35 +1913,35 @@ Diagonalizing the augmented Hessian .... done Last element of RFO vector .... 0.915010626 Lowest eigenvalues of augmented Hessian: -0.009984550 0.014058494 0.014059615 0.021967585 0.023002992 -Length of the computed step .... 0.440901698 +Length of the computed step .... 0.440901699 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.013058 - iter: 5 x= -0.017792 g= 13.305484 f(x)= 0.115648 + iter: 5 x= -0.017792 g= 13.305479 f(x)= 0.115648 iter: 10 x= -0.025820 g= 3.434847 f(x)= 0.000000 The output lambda is .... -0.025820 (11 iterations) The final length of the internal step .... 0.300000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0356034497 Transforming coordinates: - Iter 0: RMS(Cart)= 0.0420747102 RMS(Int)= 0.0347929129 + Iter 0: RMS(Cart)= 0.0420747122 RMS(Int)= 0.0347929129 Iter 5: RMS(Cart)= 0.0000018717 RMS(Int)= 0.0000015303 done Storing new coordinates .... done The predicted energy change is .... -0.005114158 Previously predicted energy change .... -0.014812455 Actually observed energy change .... -0.018388137 -Ratio of predicted to observed change .... 1.241396976 +Ratio of predicted to observed change .... 1.241396959 New trust radius .... 0.450000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- - Energy change -0.0183881370 0.0000050000 NO - RMS gradient 0.0049005255 0.0001000000 NO - MAX gradient 0.0200522899 0.0003000000 NO + Energy change -0.0183881368 0.0000050000 NO + RMS gradient 0.0049005256 0.0001000000 NO + MAX gradient 0.0200522912 0.0003000000 NO RMS step 0.0356034497 0.0020000000 NO - MAX step 0.1651879937 0.0040000000 NO + MAX step 0.1651879969 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0210 Max(Angles) 4.36 @@ -1982,19 +2031,19 @@ The optimization has not yet converged - more geometry cycles are needed ---------------------------------------------------------------------------- Geometry step timings: -Preparation and reading OPT file: 0.000 s ( 0.942 %) -Internal coordinates : 0.000 s ( 1.461 %) -B/P matrices and projection : 0.001 s (23.247 %) -Hessian update/contruction : 0.000 s (10.357 %) -Making the step : 0.001 s (35.325 %) -Converting the step to Cartesian: 0.000 s ( 3.214 %) -Storing new data : 0.000 s ( 1.721 %) -Checking convergence : 0.000 s ( 2.695 %) -Final printing : 0.001 s (21.006 %) -Total time : 0.003 s +Preparation and reading OPT file: 0.000 s ( 0.703 %) +Internal coordinates : 0.000 s ( 0.860 %) +B/P matrices and projection : 0.001 s (26.104 %) +Hessian update/contruction : 0.003 s (56.213 %) +Making the step : 0.001 s (11.489 %) +Converting the step to Cartesian: 0.000 s ( 0.801 %) +Storing new data : 0.000 s ( 0.332 %) +Checking convergence : 0.000 s ( 0.352 %) +Final printing : 0.000 s ( 3.126 %) +Total time : 0.005 s -Time for energy+gradient : 20.863 s -Time for complete geometry iter : 20.893 s +Time for energy+gradient : 4.363 s +Time for complete geometry iter : 4.987 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 3 * @@ -2044,42 +2093,48 @@ CARTESIAN COORDINATES (A.U.) INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 1.354611490761 0.00000000 0.00000000 - C 2 1 0 1.408317820601 119.90002848 0.00000000 - C 3 2 1 1.400032510655 120.60034357 176.43976706 - C 4 3 2 1.414097581757 119.86574946 0.23009791 - C 5 4 3 1.481751634718 120.44684746 179.92912211 - O 6 5 4 1.216987492906 124.11394850 180.04144066 - C 5 4 3 1.411568593683 119.88369961 359.70709294 - C 8 5 4 1.400431270978 120.28067994 0.45992159 - O 9 8 5 1.371910169818 121.58447284 181.41465794 - H 1 2 3 0.967315804576 111.96150387 126.68228224 - H 3 2 1 1.100857150496 118.33362316 356.94124598 - H 4 3 2 1.102222556045 120.10204543 180.05297406 - H 6 5 4 1.132549961849 115.49036626 0.05929473 - H 8 5 4 1.101928332158 118.78128428 180.71988818 - H 10 9 8 0.967881020000 110.20148166 298.61228689 + C 1 0 0 1.354611490107 0.00000000 0.00000000 + C 2 1 0 1.408317822388 119.90002895 0.00000000 + C 3 2 1 1.400032508556 120.60034364 176.43976615 + C 4 3 2 1.414097582617 119.86574926 0.23009895 + C 5 4 3 1.481751633967 120.44684714 179.92912198 + O 6 5 4 1.216987492086 124.11394843 180.04144048 + C 5 4 3 1.411568594798 119.88370004 359.70709267 + C 8 5 4 1.400431273592 120.28067971 0.45992185 + O 9 8 5 1.371910174166 121.58447321 181.41465895 + H 1 2 3 0.967315804877 111.96150394 126.68228242 + H 3 2 1 1.100857147696 118.33362327 356.94124618 + H 4 3 2 1.102222557067 120.10204539 180.05297478 + H 6 5 4 1.132549960952 115.49036605 0.05929407 + H 8 5 4 1.101928337386 118.78128430 180.71988834 + H 10 9 8 0.967881021410 110.20148227 298.61228486 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 2.559844735402 0.00000000 0.00000000 - C 2 1 0 2.661334990458 119.90002848 0.00000000 - C 3 2 1 2.645678023723 120.60034357 176.43976706 - C 4 3 2 2.672257156162 119.86574946 0.23009791 - C 5 4 3 2.800104788107 120.44684746 179.92912211 - O 6 5 4 2.299773069999 124.11394850 180.04144066 - C 5 4 3 2.667478061305 119.88369961 359.70709294 - C 8 5 4 2.646431571527 120.28067994 0.45992159 - O 9 8 5 2.592534501297 121.58447284 181.41465794 - H 1 2 3 1.827961955662 111.96150387 126.68228224 - H 3 2 1 2.080318527006 118.33362316 356.94124598 - H 4 3 2 2.082898769555 120.10204543 180.05297406 - H 6 5 4 2.140209260877 115.49036626 0.05929473 - H 8 5 4 2.082342766988 118.78128428 180.71988818 - H 10 9 8 1.829030058021 110.20148166 298.61228689 + C 1 0 0 2.559844734165 0.00000000 0.00000000 + C 2 1 0 2.661334993834 119.90002895 0.00000000 + C 3 2 1 2.645678019757 120.60034364 176.43976615 + C 4 3 2 2.672257157787 119.86574926 0.23009895 + C 5 4 3 2.800104786688 120.44684714 179.92912198 + O 6 5 4 2.299773068450 124.11394843 180.04144048 + C 5 4 3 2.667478063413 119.88370004 359.70709267 + C 8 5 4 2.646431576468 120.28067971 0.45992185 + O 9 8 5 2.592534509515 121.58447321 181.41465895 + H 1 2 3 1.827961956232 111.96150394 126.68228242 + H 3 2 1 2.080318521715 118.33362327 356.94124618 + H 4 3 2 2.082898771487 120.10204539 180.05297478 + H 6 5 4 2.140209259182 115.49036605 0.05929407 + H 8 5 4 2.082342776867 118.78128430 180.71988834 + H 10 9 8 1.829030060684 110.20148227 298.61228486 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - @@ -2152,15 +2207,15 @@ Checking whether 4 symmetric matrices of dimension 170 fit in memory MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) -Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.006474093405 Eh +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.006473799321 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.285e-04 -Time for diagonalization ... 0.003 sec +Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec -Total time needed ... 0.004 sec +Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION @@ -2181,39 +2236,51 @@ Total number of grid points ... 79663 Total number of batches ... 1254 Average number of points per batch ... 63 Average number of grid points per atom ... 4979 -Grids setup in 0.7 sec +Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) -SHARK setup successfully completed in 0.8 seconds +SHARK setup successfully completed in 0.3 seconds -Maximum memory used throughout the entire STARTUP-calculation: 33.2 MB +Maximum memory used throughout the entire STARTUP-calculation: 21.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** -Finished Guess after 0.1 sec -Maximum memory used throughout the entire GUESS-calculation: 11.9 MB +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 9.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** - 1 -495.0753148429881776 0.00e+00 5.65e-04 1.75e-02 3.34e-02 0.700 1.1 - 2 -495.0770971903165218 -1.78e-03 5.00e-04 1.54e-02 2.44e-02 0.700 0.9 + 1 -495.0753148433754518 0.00e+00 1.84e-03 1.75e-02 3.34e-02 0.700 0.1 + 2 -495.0770971905969304 -1.78e-03 1.63e-03 1.54e-02 2.44e-02 0.700 0.1 ***Turning on AO-DIIS*** - 3 -495.0784161371047958 -1.32e-03 3.73e-04 1.11e-02 1.73e-02 0.700 0.9 - 4 -495.0793305512654570 -9.14e-04 9.09e-04 2.63e-02 1.23e-02 0.000 0.8 + 3 -495.0784161373052825 -1.32e-03 1.21e-03 1.11e-02 1.73e-02 0.700 0.1 + 4 -495.0793305514108056 -9.14e-04 2.95e-03 2.63e-02 1.23e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- - 5 -495.0814672605133637 -2.14e-03 5.32e-05 1.52e-03 1.31e-03 0.9 + 5 -495.0814672605241071 -2.14e-03 1.73e-04 1.52e-03 1.31e-03 0.1 *** Restarting incremental Fock matrix formation *** - 6 -495.0814676548235411 -3.94e-07 1.25e-04 5.15e-03 6.43e-04 1.0 - 7 -495.0814345244608603 3.31e-05 9.87e-05 4.38e-03 2.07e-03 0.8 - 8 -495.0814723293914312 -3.78e-05 2.42e-05 6.42e-04 8.00e-05 0.8 - 9 -495.0814714964221821 8.33e-07 1.62e-05 3.45e-04 2.22e-04 0.8 - 10 -495.0814725515177770 -1.06e-06 8.37e-06 1.99e-04 3.26e-05 0.8 - 11 -495.0814724440330110 1.07e-07 5.58e-06 1.52e-04 7.63e-05 0.8 - 12 -495.0814725823075833 -1.38e-07 2.05e-06 5.44e-05 9.83e-06 0.8 - 13 -495.0814725735721140 8.74e-09 1.45e-06 3.74e-05 1.96e-05 0.8 + 6 -495.0814676548253033 -3.94e-07 4.06e-04 5.15e-03 6.43e-04 0.1 + 7 -495.0814345244495485 3.31e-05 3.21e-04 4.38e-03 2.07e-03 0.1 + 8 -495.0814723293931934 -3.78e-05 7.87e-05 6.42e-04 8.00e-05 0.1 + 9 -495.0814714964502059 8.33e-07 5.26e-05 3.45e-04 2.22e-04 0.1 + 10 -495.0814725517150805 -1.06e-06 2.72e-05 1.99e-04 3.26e-05 0.1 + 11 -495.0814724439712222 1.08e-07 1.81e-05 1.52e-04 7.63e-05 0.1 + 12 -495.0814725822479545 -1.38e-07 6.65e-06 5.44e-05 9.83e-06 0.1 + 13 -495.0814725739898563 8.26e-09 4.71e-06 3.74e-05 1.96e-05 0.1 **** Energy Check signals convergence **** ***************************************************** @@ -2227,43 +2294,43 @@ Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Tim TOTAL SCF ENERGY ---------------- -Total Energy : -495.08147258319968 Eh -13471.85176 eV +Total Energy : -495.08147258358514 Eh -13471.85176 eV Components: -Nuclear Repulsion : 486.00647409340468 Eh 13224.90850 eV -Electronic Energy : -981.08794667660436 Eh -26696.76027 eV -One Electron Energy: -1638.37603447026549 Eh -44582.47843 eV -Two Electron Energy: 657.28808779366113 Eh 17885.71816 eV +Nuclear Repulsion : 486.00647379932133 Eh 13224.90849 eV +Electronic Energy : -981.08794638290647 Eh -26696.76026 eV +One Electron Energy: -1638.37603388727939 Eh -44582.47841 eV +Two Electron Energy: 657.28808750437292 Eh 17885.71815 eV Virial components: -Potential Energy : -985.77313138994737 Eh -26824.25062 eV -Kinetic Energy : 490.69165880674774 Eh 13352.39886 eV -Virial Ratio : 2.00894617566381 +Potential Energy : -985.77313136950534 Eh -26824.25062 eV +Kinetic Energy : 490.69165878592025 Eh 13352.39886 eV +Virial Ratio : 2.00894617570742 DFT components: -N(Alpha) : 36.000005853328 electrons -N(Beta) : 36.000005853328 electrons -N(Total) : 72.000011706655 electrons -E(X) : -62.866084727431 Eh -E(C) : -2.431307944489 Eh -E(XC) : -65.297392671920 Eh +N(Alpha) : 36.000005853282 electrons +N(Beta) : 36.000005853282 electrons +N(Total) : 72.000011706563 electrons +E(X) : -62.866084720904 Eh +E(C) : -2.431307943353 Eh +E(XC) : -65.297392664257 Eh --------------- SCF CONVERGENCE --------------- - Last Energy change ... -8.7355e-09 Tolerance : 1.0000e-08 + Last Energy change ... -8.2581e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.7425e-05 Tolerance : 1.0000e-07 - Last RMS-Density change ... 1.4476e-06 Tolerance : 5.0000e-09 + Last RMS-Density change ... 4.7149e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 1.3140e-03 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.9565e-05 Tolerance : 1.0000e-05 - Last Orbital Rotation ... 3.5272e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.5271e-05 Tolerance : 1.0000e-05 -Total SCF time: 0 days 0 hours 0 min 11 sec -Finished LeanSCF after 11.8 sec +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.3 sec -Maximum memory used throughout the entire LEANSCF-calculation: 17.8 MB +Maximum memory used throughout the entire LEANSCF-calculation: 9.9 MB ------------------------------------------------------------------------------- @@ -2277,17 +2344,23 @@ Dispersion correction -0.016809410 ------------------------- -------------------- -FINAL SINGLE POINT ENERGY -495.098281992989 +FINAL SINGLE POINT ENERGY -495.098281993365 ------------------------- -------------------- + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) -HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) -Split-RIJ-J gradient (SHARK) ... done ( 1.1 sec) -XC gradient ... done ( 4.4 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- @@ -2312,10 +2385,10 @@ DISPERSION GRADIENT 16 H : -0.000042628 0.000092549 0.000006778 Difference to translation invariance: - : 0.0000000000 0.0000000000 0.0000000000 + : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: - : -0.0000000000 -0.0000000000 0.0000000000 + : -0.0000000000 -0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0011250528 RMS gradient ... 0.0001623874 @@ -2325,45 +2398,45 @@ MAX gradient ... 0.0003951402 CARTESIAN GRADIENT ------------------ - 1 O : 0.003545665 0.016156143 0.001666164 - 2 C : -0.003898509 -0.002965660 0.000691907 - 3 C : -0.001371977 0.002074069 0.002687121 - 4 C : 0.001208147 -0.004153086 0.001046420 - 5 C : -0.000219251 0.005282961 -0.001162910 - 6 C : 0.003011961 0.002357429 -0.000013468 - 7 O : -0.004585918 -0.006608735 0.000574600 - 8 C : 0.002307024 0.003077405 -0.002255139 - 9 C : -0.008665010 -0.004442289 -0.003145358 - 10 O : 0.011878534 0.006314670 0.002584504 - 11 H : -0.000029233 -0.012188213 -0.000131662 - 12 H : 0.000781628 -0.001111852 -0.000068897 - 13 H : -0.000308405 -0.000783774 -0.000007244 - 14 H : 0.002273139 0.001455126 -0.000083546 - 15 H : 0.000318137 0.000567646 0.000245735 - 16 H : -0.006245932 -0.005031841 -0.002628225 + 1 O : 0.003545665 0.016156145 0.001666163 + 2 C : -0.003898513 -0.002965664 0.000691905 + 3 C : -0.001371975 0.002074066 0.002687123 + 4 C : 0.001208148 -0.004153088 0.001046419 + 5 C : -0.000219252 0.005282960 -0.001162910 + 6 C : 0.003011964 0.002357430 -0.000013469 + 7 O : -0.004585918 -0.006608737 0.000574601 + 8 C : 0.002307027 0.003077403 -0.002255140 + 9 C : -0.008665011 -0.004442287 -0.003145357 + 10 O : 0.011878531 0.006314673 0.002584502 + 11 H : -0.000029234 -0.012188212 -0.000131662 + 12 H : 0.000781630 -0.001111850 -0.000068898 + 13 H : -0.000308405 -0.000783776 -0.000007243 + 14 H : 0.002273138 0.001455126 -0.000083545 + 15 H : 0.000318139 0.000567650 0.000245734 + 16 H : -0.006245933 -0.005031839 -0.002628224 Difference to translation invariance: - : -0.0000000000 0.0000000000 0.0000000000 + : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: - : 0.0000975377 -0.0000101731 -0.0001216646 + : 0.0000975385 -0.0000101740 -0.0001216642 -Norm of the Cartesian gradient ... 0.0313912849 -RMS gradient ... 0.0045309417 -MAX gradient ... 0.0161561435 +Norm of the Cartesian gradient ... 0.0313912862 +RMS gradient ... 0.0045309419 +MAX gradient ... 0.0161561448 ------- TIMINGS ------- -Total SCF gradient time .... 5.692 sec +Total SCF gradient time .... 0.413 sec -Densities .... 0.000 sec ( 0.0%) -One electron gradient .... 0.197 sec ( 3.5%) -RI-J Coulomb gradient .... 1.088 sec ( 19.1%) -XC gradient .... 4.376 sec ( 76.9%) +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.014 sec ( 3.3%) +RI-J Coulomb gradient .... 0.106 sec ( 25.7%) +XC gradient .... 0.262 sec ( 63.4%) -Maximum memory used throughout the entire SCFGRAD-calculation: 31.7 MB +Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ @@ -2380,45 +2453,45 @@ Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 71 Current Energy .... -495.098281993 Eh -Current gradient norm .... 0.031391285 Eh/bohr +Current gradient norm .... 0.031391286 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.450 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done -Last element of RFO vector .... 0.836778842 +Last element of RFO vector .... 0.836778841 Lowest eigenvalues of augmented Hessian: - -0.009353968 0.014058712 0.014063557 0.019619833 0.022091809 -Length of the computed step .... 0.654343768 + -0.009353968 0.014058712 0.014063557 0.019619833 0.022091808 +Length of the computed step .... 0.654343771 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.009986 - iter: 5 x= 0.003520 g= 2777.010878 f(x)= 6.778566 + iter: 5 x= 0.003520 g= 2777.010897 f(x)= 6.778566 iter: 10 x= -0.018171 g= 18.992962 f(x)= 0.050729 The output lambda is .... -0.018657 (14 iterations) The final length of the internal step .... 0.450000000 Converting the step to Cartesian space: Initial RMS(Int)= 0.0534051746 Transforming coordinates: - Iter 0: RMS(Cart)= 0.0642049254 RMS(Int)= 0.7469510077 + Iter 0: RMS(Cart)= 0.0642049256 RMS(Int)= 0.7469510082 Iter 5: RMS(Cart)= 0.0000322896 RMS(Int)= 0.0000248465 Iter 10: RMS(Cart)= 0.0000000369 RMS(Int)= 0.0000000311 done Storing new coordinates .... done The predicted energy change is .... -0.005196841 Previously predicted energy change .... -0.005114158 -Actually observed energy change .... -0.005978340 -Ratio of predicted to observed change .... 1.168978282 +Actually observed energy change .... -0.005978341 +Ratio of predicted to observed change .... 1.168978417 New trust radius .... 0.675000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- - Energy change -0.0059783401 0.0000050000 NO + Energy change -0.0059783408 0.0000050000 NO RMS gradient 0.0026815313 0.0001000000 NO - MAX gradient 0.0080356508 0.0003000000 NO + MAX gradient 0.0080356525 0.0003000000 NO RMS step 0.0534051746 0.0020000000 NO - MAX step 0.2665051365 0.0040000000 NO + MAX step 0.2665051290 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0109 Max(Angles) 3.96 @@ -2508,19 +2581,19 @@ The optimization has not yet converged - more geometry cycles are needed ---------------------------------------------------------------------------- Geometry step timings: -Preparation and reading OPT file: 0.000 s ( 0.967 %) -Internal coordinates : 0.000 s ( 1.450 %) -B/P matrices and projection : 0.001 s (23.429 %) -Hessian update/contruction : 0.000 s ( 9.926 %) -Making the step : 0.001 s (34.966 %) -Converting the step to Cartesian: 0.000 s ( 4.222 %) -Storing new data : 0.000 s ( 1.837 %) -Checking convergence : 0.000 s ( 2.675 %) -Final printing : 0.001 s (20.529 %) -Total time : 0.003 s +Preparation and reading OPT file: 0.000 s ( 0.284 %) +Internal coordinates : 0.000 s ( 0.305 %) +B/P matrices and projection : 0.000 s ( 8.142 %) +Hessian update/contruction : 0.000 s ( 2.904 %) +Making the step : 0.001 s (13.381 %) +Converting the step to Cartesian: 0.000 s ( 1.056 %) +Storing new data : 0.000 s ( 0.345 %) +Checking convergence : 0.000 s ( 0.365 %) +Final printing : 0.004 s (73.157 %) +Total time : 0.005 s -Time for energy+gradient : 18.596 s -Time for complete geometry iter : 18.625 s +Time for energy+gradient : 4.311 s +Time for complete geometry iter : 4.935 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 4 * @@ -2570,42 +2643,48 @@ CARTESIAN COORDINATES (A.U.) INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 1.350029737268 0.00000000 0.00000000 - C 2 1 0 1.413073922157 119.25508044 0.00000000 - C 3 2 1 1.403314154508 119.94487069 175.68532419 - C 4 3 2 1.412183490663 120.40255184 0.35066666 - C 5 4 3 1.482011401008 120.68038207 179.95598999 - O 6 5 4 1.210148654039 125.89672681 180.25646767 - C 5 4 3 1.417237710425 119.61750956 359.68171126 - C 8 5 4 1.397257817207 120.72403977 0.61050252 - O 9 8 5 1.369995702257 123.34729068 180.94930459 - H 1 2 3 0.970944717129 108.00577174 141.94995202 - H 3 2 1 1.099970964870 118.16995595 356.25433072 - H 4 3 2 1.103474329084 120.07559248 180.04790160 - H 6 5 4 1.143416778894 113.81261577 0.00000000 - H 8 5 4 1.104125066371 118.65727352 180.85620299 - H 10 9 8 0.969665682644 107.83531780 307.81267572 + C 1 0 0 1.350029736440 0.00000000 0.00000000 + C 2 1 0 1.413073920520 119.25508073 0.00000000 + C 3 2 1 1.403314152350 119.94487063 175.68532388 + C 4 3 2 1.412183489723 120.40255174 0.35066692 + C 5 4 3 1.482011397742 120.68038219 179.95599020 + O 6 5 4 1.210148654016 125.89672647 180.25646644 + C 5 4 3 1.417237707311 119.61750985 359.68171138 + C 8 5 4 1.397257813488 120.72403959 0.61050260 + O 9 8 5 1.369995700075 123.34729061 180.94930472 + H 1 2 3 0.970944716218 108.00577188 141.94995178 + H 3 2 1 1.099970965509 118.16995612 356.25433078 + H 4 3 2 1.103474327262 120.07559251 180.04790190 + H 6 5 4 1.143416778540 113.81261569 0.00000000 + H 8 5 4 1.104125064508 118.65727345 180.85620277 + H 10 9 8 0.969665680962 107.83531779 307.81267542 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 2.551186476087 0.00000000 0.00000000 - C 2 1 0 2.670322719863 119.25508044 0.00000000 - C 3 2 1 2.651879431875 119.94487069 175.68532419 - C 4 3 2 2.668640048197 120.40255184 0.35066666 - C 5 4 3 2.800595675254 120.68038207 179.95598999 - O 6 5 4 2.286849537468 125.89672681 180.25646767 - C 5 4 3 2.678191139370 119.61750956 359.68171126 - C 8 5 4 2.640434613002 120.72403977 0.61050252 - O 9 8 5 2.588916681915 123.34729068 180.94930459 - H 1 2 3 1.834819606552 108.00577174 141.94995202 - H 3 2 1 2.078643878870 118.16995595 356.25433072 - H 4 3 2 2.085264277781 120.07559248 180.04790160 - H 6 5 4 2.160744569039 113.81261577 0.00000000 - H 8 5 4 2.086493993040 118.65727352 180.85620299 - H 10 9 8 1.832402581658 107.83531780 307.81267572 + C 1 0 0 2.551186474521 0.00000000 0.00000000 + C 2 1 0 2.670322716768 119.25508073 0.00000000 + C 3 2 1 2.651879427797 119.94487063 175.68532388 + C 4 3 2 2.668640046422 120.40255174 0.35066692 + C 5 4 3 2.800595669083 120.68038219 179.95599020 + O 6 5 4 2.286849537423 125.89672647 180.25646644 + C 5 4 3 2.678191133484 119.61750985 359.68171138 + C 8 5 4 2.640434605974 120.72403959 0.61050260 + O 9 8 5 2.588916677792 123.34729061 180.94930472 + H 1 2 3 1.834819604830 108.00577188 141.94995178 + H 3 2 1 2.078643880077 118.16995612 356.25433078 + H 4 3 2 2.085264274338 120.07559251 180.04790190 + H 6 5 4 2.160744568371 113.81261569 0.00000000 + H 8 5 4 2.086493989519 118.65727345 180.85620277 + H 10 9 8 1.832402578480 107.83531779 307.81267542 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - @@ -2678,15 +2757,15 @@ Checking whether 4 symmetric matrices of dimension 170 fit in memory MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) -Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.811311085485 Eh +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 485.811311837273 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.345e-04 -Time for diagonalization ... 0.003 sec +Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec -Total time needed ... 0.005 sec +Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION @@ -2707,39 +2786,51 @@ Total number of grid points ... 79658 Total number of batches ... 1254 Average number of points per batch ... 63 Average number of grid points per atom ... 4979 -Grids setup in 0.7 sec +Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) -SHARK setup successfully completed in 0.8 seconds +SHARK setup successfully completed in 0.3 seconds -Maximum memory used throughout the entire STARTUP-calculation: 33.1 MB +Maximum memory used throughout the entire STARTUP-calculation: 21.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** -Finished Guess after 0.1 sec -Maximum memory used throughout the entire GUESS-calculation: 11.9 MB +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 9.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** - 1 -495.0745887270725802 0.00e+00 6.67e-04 2.33e-02 4.63e-02 0.700 1.0 - 2 -495.0783195890825823 -3.73e-03 6.03e-04 2.08e-02 3.37e-02 0.700 0.8 + 1 -495.0745887272819914 0.00e+00 2.17e-03 2.33e-02 4.63e-02 0.700 0.1 + 2 -495.0783195892633444 -3.73e-03 1.96e-03 2.08e-02 3.37e-02 0.700 0.1 ***Turning on AO-DIIS*** - 3 -495.0810876982199602 -2.77e-03 4.55e-04 1.52e-02 2.44e-02 0.700 0.8 - 4 -495.0830087399662602 -1.92e-03 1.11e-03 3.62e-02 1.70e-02 0.000 0.8 + 3 -495.0810876983800313 -2.77e-03 1.48e-03 1.52e-02 2.44e-02 0.700 0.1 + 4 -495.0830087401060950 -1.92e-03 3.59e-03 3.62e-02 1.70e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- - 5 -495.0874840903540530 -4.48e-03 5.63e-05 1.13e-03 9.51e-04 0.8 + 5 -495.0874840904587586 -4.48e-03 1.83e-04 1.13e-03 9.51e-04 0.1 *** Restarting incremental Fock matrix formation *** - 6 -495.0874857186141185 -1.63e-06 1.10e-04 4.42e-03 4.94e-04 1.0 - 7 -495.0874622463344963 2.35e-05 8.55e-05 3.80e-03 1.61e-03 0.8 - 8 -495.0874896264854783 -2.74e-05 2.47e-05 5.78e-04 8.12e-05 0.8 - 9 -495.0874887693198048 8.57e-07 1.62e-05 3.18e-04 1.55e-04 0.8 - 10 -495.0874898688340977 -1.10e-06 6.89e-06 1.66e-04 3.04e-05 0.8 - 11 -495.0874897957194776 7.31e-08 4.74e-06 1.17e-04 6.94e-05 0.8 - 12 -495.0874898860157032 -9.03e-08 2.09e-06 4.62e-05 6.82e-06 0.8 - 13 -495.0874898802443909 5.77e-09 1.37e-06 3.74e-05 1.45e-05 0.8 + 6 -495.0874857187226894 -1.63e-06 3.56e-04 4.42e-03 4.94e-04 0.1 + 7 -495.0874622464095296 2.35e-05 2.78e-04 3.80e-03 1.61e-03 0.1 + 8 -495.0874896265285656 -2.74e-05 8.03e-05 5.77e-04 8.12e-05 0.1 + 9 -495.0874887693582309 8.57e-07 5.26e-05 3.17e-04 1.55e-04 0.1 + 10 -495.0874898689045835 -1.10e-06 2.24e-05 1.66e-04 3.04e-05 0.1 + 11 -495.0874897956469454 7.33e-08 1.54e-05 1.17e-04 6.94e-05 0.1 + 12 -495.0874898859252085 -9.03e-08 6.77e-06 4.62e-05 6.82e-06 0.1 + 13 -495.0874898801277482 5.80e-09 4.46e-06 3.74e-05 1.45e-05 0.1 **** Energy Check signals convergence **** ***************************************************** @@ -2753,43 +2844,43 @@ Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Tim TOTAL SCF ENERGY ---------------- -Total Energy : -495.08748988714746 Eh -13472.01550 eV +Total Energy : -495.08748988708788 Eh -13472.01550 eV Components: -Nuclear Repulsion : 485.81131108548544 Eh 13219.59785 eV -Electronic Energy : -980.89880097263290 Eh -26691.61335 eV -One Electron Energy: -1637.83269616606322 Eh -44567.69344 eV -Two Electron Energy: 656.93389519343032 Eh 17876.08009 eV +Nuclear Repulsion : 485.81131183727274 Eh 13219.59787 eV +Electronic Energy : -980.89880172436062 Eh -26691.61337 eV +One Electron Energy: -1637.83269767548131 Eh -44567.69348 eV +Two Electron Energy: 656.93389595112069 Eh 17876.08011 eV Virial components: -Potential Energy : -985.75965243546375 Eh -26823.88384 eV -Kinetic Energy : 490.67216254831624 Eh 13351.86834 eV -Virial Ratio : 2.00899852829616 +Potential Energy : -985.75965248027865 Eh -26823.88384 eV +Kinetic Energy : 490.67216259319082 Eh 13351.86834 eV +Virial Ratio : 2.00899852820376 DFT components: -N(Alpha) : 36.000015714050 electrons -N(Beta) : 36.000015714050 electrons -N(Total) : 72.000031428100 electrons -E(X) : -62.856865844052 Eh -E(C) : -2.431287660372 Eh -E(XC) : -65.288153504423 Eh +N(Alpha) : 36.000015714041 electrons +N(Beta) : 36.000015714041 electrons +N(Total) : 72.000031428081 electrons +E(X) : -62.856865856663 Eh +E(C) : -2.431287661798 Eh +E(XC) : -65.288153518462 Eh --------------- SCF CONVERGENCE --------------- - Last Energy change ... -5.7713e-09 Tolerance : 1.0000e-08 + Last Energy change ... -5.7975e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.7416e-05 Tolerance : 1.0000e-07 - Last RMS-Density change ... 1.3716e-06 Tolerance : 5.0000e-09 + Last RMS-Density change ... 4.4559e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 9.5076e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.4484e-05 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.3744e-05 Tolerance : 1.0000e-05 -Total SCF time: 0 days 0 hours 0 min 11 sec -Finished LeanSCF after 11.6 sec +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.3 sec -Maximum memory used throughout the entire LEANSCF-calculation: 17.8 MB +Maximum memory used throughout the entire LEANSCF-calculation: 9.9 MB ------------------------------------------------------------------------------- @@ -2803,17 +2894,23 @@ Dispersion correction -0.016804165 ------------------------- -------------------- -FINAL SINGLE POINT ENERGY -495.104294052060 +FINAL SINGLE POINT ENERGY -495.104294052030 ------------------------- -------------------- + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) -HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) -Split-RIJ-J gradient (SHARK) ... done ( 1.1 sec) -XC gradient ... done ( 4.4 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- @@ -2838,7 +2935,7 @@ DISPERSION GRADIENT 16 H : -0.000042377 0.000093195 0.000007616 Difference to translation invariance: - : 0.0000000000 -0.0000000000 0.0000000000 + : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: : -0.0000000000 0.0000000000 0.0000000000 @@ -2851,45 +2948,45 @@ MAX gradient ... 0.0003933548 CARTESIAN GRADIENT ------------------ - 1 O : 0.003160339 0.009096735 -0.006369144 - 2 C : -0.009809665 0.001340279 0.004636951 - 3 C : -0.003010286 -0.005320200 0.003524149 - 4 C : 0.002134242 -0.000948330 0.000123666 - 5 C : 0.002807149 -0.001568515 0.000157437 - 6 C : 0.004532598 0.019797875 -0.002717749 - 7 O : -0.006269326 -0.016006669 0.001905440 - 8 C : -0.000128299 0.000864795 -0.002531620 - 9 C : -0.006111033 0.008737093 -0.001943016 - 10 O : 0.009164202 0.003647689 -0.002471178 - 11 H : 0.003203020 -0.010391627 0.004700607 - 12 H : 0.000081942 -0.000512009 -0.000087443 - 13 H : 0.000324002 -0.001026202 0.000079885 - 14 H : 0.003568345 -0.002675961 0.000657975 - 15 H : 0.000201374 0.001548993 -0.000020803 - 16 H : -0.003848603 -0.006583945 0.000354843 + 1 O : 0.003160339 0.009096735 -0.006369143 + 2 C : -0.009809660 0.001340279 0.004636949 + 3 C : -0.003010286 -0.005320198 0.003524149 + 4 C : 0.002134241 -0.000948330 0.000123667 + 5 C : 0.002807146 -0.001568514 0.000157436 + 6 C : 0.004532598 0.019797877 -0.002717747 + 7 O : -0.006269329 -0.016006669 0.001905440 + 8 C : -0.000128302 0.000864793 -0.002531620 + 9 C : -0.006111029 0.008737095 -0.001943016 + 10 O : 0.009164205 0.003647689 -0.002471176 + 11 H : 0.003203019 -0.010391628 0.004700606 + 12 H : 0.000081943 -0.000512009 -0.000087443 + 13 H : 0.000324000 -0.001026201 0.000079884 + 14 H : 0.003568344 -0.002675962 0.000657974 + 15 H : 0.000201372 0.001548990 -0.000020803 + 16 H : -0.003848603 -0.006583946 0.000354841 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: - : 0.0000506294 -0.0000773712 0.0000571712 + : 0.0000506321 -0.0000773713 0.0000571728 -Norm of the Cartesian gradient ... 0.0385791075 -RMS gradient ... 0.0055684145 -MAX gradient ... 0.0197978746 +Norm of the Cartesian gradient ... 0.0385791077 +RMS gradient ... 0.0055684146 +MAX gradient ... 0.0197978771 ------- TIMINGS ------- -Total SCF gradient time .... 5.661 sec +Total SCF gradient time .... 0.424 sec -Densities .... 0.000 sec ( 0.0%) -One electron gradient .... 0.205 sec ( 3.6%) -RI-J Coulomb gradient .... 1.072 sec ( 18.9%) -XC gradient .... 4.353 sec ( 76.9%) +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.017 sec ( 4.1%) +RI-J Coulomb gradient .... 0.106 sec ( 25.0%) +XC gradient .... 0.259 sec ( 61.1%) -Maximum memory used throughout the entire SCFGRAD-calculation: 31.7 MB +Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ @@ -2906,44 +3003,44 @@ Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 71 Current Energy .... -495.104294052 Eh -Current gradient norm .... 0.038579107 Eh/bohr +Current gradient norm .... 0.038579108 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.675 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done -Last element of RFO vector .... 0.770442760 +Last element of RFO vector .... 0.770442744 Lowest eigenvalues of augmented Hessian: - -0.010918086 0.013946494 0.014059489 0.014248338 0.022203060 -Length of the computed step .... 0.827458199 + -0.010918087 0.013946495 0.014059489 0.014248336 0.022203061 +Length of the computed step .... 0.827458241 Warning: the length of the step is outside the trust region - taking restricted step instead The input lambda is .... 0.002923 - iter: 5 x= -0.003338 g= 2462.016553 f(x)= 5.656232 - iter: 10 x= -0.014275 g= 51.388086 f(x)= 0.008632 + iter: 5 x= -0.003338 g= 2462.016808 f(x)= 5.656233 + iter: 10 x= -0.014275 g= 51.388084 f(x)= 0.008632 The output lambda is .... -0.014277 (13 iterations) -The final length of the internal step .... 0.548532419 +The final length of the internal step .... 0.548532403 Converting the step to Cartesian space: - Initial RMS(Int)= 0.0650988213 + Initial RMS(Int)= 0.0650988194 Transforming coordinates: - Iter 0: RMS(Cart)= 0.0793348703 RMS(Int)= 1.6655123862 + Iter 0: RMS(Cart)= 0.0793348672 RMS(Int)= 1.6655123895 Iter 5: RMS(Cart)= 0.0000694776 RMS(Int)= 0.0000534680 Iter 10: RMS(Cart)= 0.0000001458 RMS(Int)= 0.0000001210 done Storing new coordinates .... done -The predicted energy change is .... 0.015093170 +The predicted energy change is .... 0.015093126 Previously predicted energy change .... -0.005196841 Actually observed energy change .... -0.006012059 -Ratio of predicted to observed change .... 1.156868060 +Ratio of predicted to observed change .... 1.156867983 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- - Energy change -0.0060120591 0.0000050000 NO - RMS gradient 0.0034304122 0.0001000000 NO - MAX gradient 0.0170366124 0.0003000000 NO - RMS step 0.0650988213 0.0020000000 NO + Energy change -0.0060120587 0.0000050000 NO + RMS gradient 0.0034304120 0.0001000000 NO + MAX gradient 0.0170366136 0.0003000000 NO + RMS step 0.0650988194 0.0020000000 NO MAX step 0.3000000000 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ @@ -3034,19 +3131,19 @@ The optimization has not yet converged - more geometry cycles are needed ---------------------------------------------------------------------------- Geometry step timings: -Preparation and reading OPT file: 0.000 s ( 1.119 %) -Internal coordinates : 0.000 s ( 1.439 %) -B/P matrices and projection : 0.001 s (23.121 %) -Hessian update/contruction : 0.000 s ( 9.946 %) -Making the step : 0.001 s (35.721 %) -Converting the step to Cartesian: 0.000 s ( 3.902 %) -Storing new data : 0.000 s ( 1.695 %) -Checking convergence : 0.000 s ( 2.654 %) -Final printing : 0.001 s (20.403 %) -Total time : 0.003 s +Preparation and reading OPT file: 0.000 s ( 0.279 %) +Internal coordinates : 0.000 s ( 0.279 %) +B/P matrices and projection : 0.000 s ( 7.329 %) +Hessian update/contruction : 0.000 s ( 2.868 %) +Making the step : 0.001 s (11.432 %) +Converting the step to Cartesian: 0.000 s ( 0.996 %) +Storing new data : 0.000 s ( 0.299 %) +Checking convergence : 0.000 s ( 0.398 %) +Final printing : 0.004 s (76.120 %) +Total time : 0.005 s -Time for energy+gradient : 18.281 s -Time for complete geometry iter : 18.311 s +Time for energy+gradient : 4.246 s +Time for complete geometry iter : 4.886 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 5 * @@ -3066,7 +3163,7 @@ CARTESIAN COORDINATES (ANGSTROEM) O -1.825758 1.946933 -0.324989 H -3.239409 0.345704 0.081693 H -1.256239 -2.516781 0.229065 - H 1.287253 -2.300791 0.276296 + H 1.287254 -2.300791 0.276296 H 3.255750 -1.020282 0.154185 H 0.930033 1.985689 -0.279241 H -1.442770 2.687161 0.179078 @@ -3096,42 +3193,48 @@ CARTESIAN COORDINATES (A.U.) INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 1.348045777876 0.00000000 0.00000000 - C 2 1 0 1.414342038688 119.11265148 0.00000000 - C 3 2 1 1.404070475279 119.24216658 175.59457151 - C 4 3 2 1.408575098617 120.94633844 0.52592269 - C 5 4 3 1.479674251731 120.90051459 179.92818743 - O 6 5 4 1.210974746474 127.33704596 179.94316502 - C 5 4 3 1.420866962953 119.38222744 359.74234654 - C 8 5 4 1.391324743235 120.98143156 0.66779345 - O 9 8 5 1.372439754106 125.63525914 179.82627919 - H 1 2 3 0.979550059011 103.81022078 158.90704637 - H 3 2 1 1.098787277309 117.95872074 356.07020214 - H 4 3 2 1.103790685890 120.10406080 180.01686128 - H 6 5 4 1.150117827368 112.02219013 0.62154367 - H 8 5 4 1.105134748235 118.53222949 180.74768894 - H 10 9 8 0.974012367698 105.72654988 321.35042545 + C 1 0 0 1.348045776652 0.00000000 0.00000000 + C 2 1 0 1.414342037614 119.11265217 0.00000000 + C 3 2 1 1.404070476305 119.24216644 175.59457086 + C 4 3 2 1.408575098573 120.94633878 0.52592318 + C 5 4 3 1.479674250541 120.90051407 179.92818779 + O 6 5 4 1.210974748365 127.33704608 179.94316608 + C 5 4 3 1.420866964074 119.38222760 359.74234609 + C 8 5 4 1.391324748386 120.98143095 0.66779406 + O 9 8 5 1.372439753197 125.63525937 179.82627960 + H 1 2 3 0.979550060449 103.81022051 158.90704637 + H 3 2 1 1.098787279352 117.95872075 356.07020218 + H 4 3 2 1.103790685417 120.10406087 180.01686153 + H 6 5 4 1.150117826401 112.02218980 0.62154014 + H 8 5 4 1.105134752697 118.53222949 180.74768934 + H 10 9 8 0.974012368571 105.72654952 321.35042390 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 2.547437336174 0.00000000 0.00000000 - C 2 1 0 2.672719112811 119.11265148 0.00000000 - C 3 2 1 2.653308671002 119.24216658 175.59457151 - C 4 3 2 2.661821175448 120.94633844 0.52592269 - C 5 4 3 2.796179103186 120.90051459 179.92818743 - O 6 5 4 2.288410625931 127.33704596 179.94316502 - C 5 4 3 2.685049432718 119.38222744 359.74234654 - C 8 5 4 2.629222728062 120.98143156 0.66779345 - O 9 8 5 2.593535270566 125.63525914 179.82627919 - H 1 2 3 1.851081345997 103.81022078 158.90704637 - H 3 2 1 2.076407033551 117.95872074 356.07020214 - H 4 3 2 2.085862105505 120.10406080 180.01686128 - H 6 5 4 2.173407715467 112.02219013 0.62154367 - H 8 5 4 2.088402015245 118.53222949 180.74768894 - H 10 9 8 1.840616626002 105.72654988 321.35042545 + C 1 0 0 2.547437333861 0.00000000 0.00000000 + C 2 1 0 2.672719110783 119.11265217 0.00000000 + C 3 2 1 2.653308672940 119.24216644 175.59457086 + C 4 3 2 2.661821175363 120.94633878 0.52592318 + C 5 4 3 2.796179100938 120.90051407 179.92818779 + O 6 5 4 2.288410629504 127.33704608 179.94316608 + C 5 4 3 2.685049434836 119.38222760 359.74234609 + C 8 5 4 2.629222737797 120.98143095 0.66779406 + O 9 8 5 2.593535268849 125.63525937 179.82627960 + H 1 2 3 1.851081348715 103.81022051 158.90704637 + H 3 2 1 2.076407037411 117.95872075 356.07020218 + H 4 3 2 2.085862104611 120.10406087 180.01686153 + H 6 5 4 2.173407713640 112.02218980 0.62154014 + H 8 5 4 2.088402023677 118.53222949 180.74768934 + H 10 9 8 1.840616627650 105.72654952 321.35042390 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - @@ -3204,15 +3307,15 @@ Checking whether 4 symmetric matrices of dimension 170 fit in memory MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) -Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.102009459840 Eh +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.102009229065 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.365e-04 -Time for diagonalization ... 0.003 sec +Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec -Total time needed ... 0.004 sec +Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION @@ -3233,44 +3336,58 @@ Total number of grid points ... 79641 Total number of batches ... 1252 Average number of points per batch ... 63 Average number of grid points per atom ... 4978 -Grids setup in 0.7 sec +Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) -SHARK setup successfully completed in 0.8 seconds +SHARK setup successfully completed in 0.3 seconds -Maximum memory used throughout the entire STARTUP-calculation: 33.2 MB +Maximum memory used throughout the entire STARTUP-calculation: 21.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** -Finished Guess after 0.1 sec -Maximum memory used throughout the entire GUESS-calculation: 11.9 MB +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 9.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** - 1 -495.0740077407561444 0.00e+00 7.62e-04 3.21e-02 6.42e-02 0.700 1.0 - 2 -495.0795105043634408 -5.50e-03 6.87e-04 2.87e-02 4.67e-02 0.700 0.8 + 1 -495.0740077409563469 0.00e+00 2.47e-03 3.21e-02 6.42e-02 0.700 0.1 + 2 -495.0795105045012292 -5.50e-03 2.23e-03 2.87e-02 4.67e-02 0.700 0.1 ***Turning on AO-DIIS*** - 3 -495.0835831894328862 -4.07e-03 5.21e-04 2.10e-02 3.36e-02 0.700 0.8 - 4 -495.0864061913849241 -2.82e-03 1.26e-03 5.00e-02 2.36e-02 0.000 0.8 + 3 -495.0835831895219030 -4.07e-03 1.69e-03 2.10e-02 3.36e-02 0.700 0.1 + 4 -495.0864061914510899 -2.82e-03 4.09e-03 5.00e-02 2.36e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- - 5 -495.0929897601769767 -6.58e-03 5.71e-05 1.10e-03 9.93e-04 0.8 + 5 -495.0929897601628795 -6.58e-03 1.86e-04 1.10e-03 9.93e-04 0.1 *** Restarting incremental Fock matrix formation *** - 6 -495.0929930670621957 -3.31e-06 7.19e-05 1.61e-03 2.20e-04 1.0 - 7 -495.0929847703792461 8.30e-06 5.26e-05 1.72e-03 6.08e-04 0.8 - 8 -495.0929959477243187 -1.12e-05 3.25e-05 1.24e-03 1.15e-04 0.8 - 9 -495.0929942276204088 1.72e-06 2.32e-05 8.37e-04 2.97e-04 0.8 - 10 -495.0929962778120057 -2.05e-06 6.37e-06 1.44e-04 2.57e-05 0.8 - 11 -495.0929962248123388 5.30e-08 4.13e-06 1.06e-04 6.26e-05 0.7 - 12 -495.0929962959028785 -7.11e-08 2.40e-06 6.43e-05 9.10e-06 0.7 - 13 -495.0929962861449098 9.76e-09 1.61e-06 5.58e-05 2.32e-05 0.8 + 6 -495.0929930670442332 -3.31e-06 2.33e-04 1.61e-03 2.20e-04 0.1 + 7 -495.0929847704026656 8.30e-06 1.71e-04 1.72e-03 6.08e-04 0.1 + 8 -495.0929959477245461 -1.12e-05 1.06e-04 1.24e-03 1.15e-04 0.1 + 9 -495.0929942276096085 1.72e-06 7.53e-05 8.37e-04 2.97e-04 0.1 + 10 -495.0929962777984770 -2.05e-06 2.07e-05 1.44e-04 2.57e-05 0.1 + 11 -495.0929962248948755 5.29e-08 1.34e-05 1.06e-04 6.26e-05 0.1 + 12 -495.0929962959239106 -7.10e-08 7.79e-06 6.43e-05 9.10e-06 0.1 + 13 -495.0929962858371596 1.01e-08 5.23e-06 5.58e-05 2.32e-05 0.1 + 14 -495.0929962972280123 -1.14e-08 2.69e-06 1.59e-05 3.34e-06 0.1 + 15 -495.0929962928739201 4.35e-09 1.60e-06 7.39e-06 4.70e-06 0.1 **** Energy Check signals convergence **** ***************************************************** * SUCCESS * - * SCF CONVERGED AFTER 13 CYCLES * + * SCF CONVERGED AFTER 15 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** @@ -3279,43 +3396,43 @@ Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Tim TOTAL SCF ENERGY ---------------- -Total Energy : -495.09299629746221 Eh -13472.16534 eV +Total Energy : -495.09299629775768 Eh -13472.16534 eV Components: -Nuclear Repulsion : 486.10200945983962 Eh 13227.50815 eV -Electronic Energy : -981.19500575730183 Eh -26699.67349 eV -One Electron Energy: -1638.25300749356256 Eh -44579.13069 eV -Two Electron Energy: 657.05800173626074 Eh 17879.45720 eV +Nuclear Repulsion : 486.10200922906535 Eh 13227.50814 eV +Electronic Energy : -981.19500552682302 Eh -26699.67349 eV +One Electron Energy: -1638.25312108116736 Eh -44579.13378 eV +Two Electron Energy: 657.05811555434434 Eh 17879.46030 eV Virial components: -Potential Energy : -985.74235675380760 Eh -26823.41320 eV -Kinetic Energy : 490.64936045634533 Eh 13351.24786 eV -Virial Ratio : 2.00905664248086 +Potential Energy : -985.74243405660036 Eh -26823.41531 eV +Kinetic Energy : 490.64943775884262 Eh 13351.24997 eV +Virial Ratio : 2.00905648350320 DFT components: -N(Alpha) : 36.000027467473 electrons -N(Beta) : 36.000027467473 electrons -N(Total) : 72.000054934947 electrons -E(X) : -62.847997296447 Eh -E(C) : -2.431762645230 Eh -E(XC) : -65.279759941678 Eh +N(Alpha) : 36.000027467588 electrons +N(Beta) : 36.000027467588 electrons +N(Total) : 72.000054935176 electrons +E(X) : -62.848007548474 Eh +E(C) : -2.431762904744 Eh +E(XC) : -65.279770453219 Eh --------------- SCF CONVERGENCE --------------- - Last Energy change ... -9.7580e-09 Tolerance : 1.0000e-08 - Last MAX-Density change ... 5.5813e-05 Tolerance : 1.0000e-07 - Last RMS-Density change ... 1.6076e-06 Tolerance : 5.0000e-09 + Last Energy change ... -4.3541e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.3922e-06 Tolerance : 1.0000e-07 + Last RMS-Density change ... 1.6008e-06 Tolerance : 5.0000e-09 Last DIIS Error ... 9.9278e-04 Tolerance : 5.0000e-07 - Last Orbital Gradient ... 2.3248e-05 Tolerance : 1.0000e-05 - Last Orbital Rotation ... 5.1755e-05 Tolerance : 1.0000e-05 + Last Orbital Gradient ... 4.7049e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.1423e-05 Tolerance : 1.0000e-05 -Total SCF time: 0 days 0 hours 0 min 11 sec -Finished LeanSCF after 11.6 sec +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.5 sec -Maximum memory used throughout the entire LEANSCF-calculation: 17.9 MB +Maximum memory used throughout the entire LEANSCF-calculation: 9.9 MB ------------------------------------------------------------------------------- @@ -3329,17 +3446,23 @@ Dispersion correction -0.016822767 ------------------------- -------------------- -FINAL SINGLE POINT ENERGY -495.109819064656 +FINAL SINGLE POINT ENERGY -495.109819064946 ------------------------- -------------------- + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) -HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) -Split-RIJ-J gradient (SHARK) ... done ( 1.1 sec) -XC gradient ... done ( 5.2 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- @@ -3364,10 +3487,10 @@ DISPERSION GRADIENT 16 H : -0.000040901 0.000095240 0.000008216 Difference to translation invariance: - : 0.0000000000 -0.0000000000 -0.0000000000 + : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: - : -0.0000000000 -0.0000000000 -0.0000000000 + : -0.0000000000 0.0000000000 -0.0000000000 Norm of the Dispersion gradient ... 0.0011225254 RMS gradient ... 0.0001620226 @@ -3377,45 +3500,45 @@ MAX gradient ... 0.0003900386 CARTESIAN GRADIENT ------------------ - 1 O : 0.000857011 -0.004897510 -0.009569427 - 2 C : -0.010626085 0.007488632 0.005869009 - 3 C : -0.003441347 -0.010394838 0.003422708 - 4 C : 0.001744815 0.003183924 -0.001196296 - 5 C : 0.004756560 -0.008040320 0.000808212 - 6 C : 0.002092386 0.025841509 -0.001622182 - 7 O : -0.003221274 -0.014927938 0.001242453 - 8 C : -0.002477699 -0.003095637 -0.001981874 - 9 C : 0.000232063 0.017890462 -0.000908487 - 10 O : -0.000196379 0.000243386 -0.005430232 - 11 H : 0.006390371 -0.003198966 0.006145209 - 12 H : -0.000693232 0.000455453 0.000043569 - 13 H : 0.000666841 -0.000692841 0.000136517 - 14 H : 0.002811278 -0.006040951 0.000300558 - 15 H : -0.000353270 0.001806010 -0.000325434 - 16 H : 0.001457961 -0.005620375 0.003065699 + 1 O : 0.000855427 -0.004896595 -0.009569349 + 2 C : -0.010625324 0.007490090 0.005869010 + 3 C : -0.003441702 -0.010394394 0.003422897 + 4 C : 0.001745463 0.003183461 -0.001196241 + 5 C : 0.004755294 -0.008039098 0.000807878 + 6 C : 0.002092796 0.025841307 -0.001622102 + 7 O : -0.003221049 -0.014927523 0.001242351 + 8 C : -0.002475487 -0.003096157 -0.001981667 + 9 C : 0.000230860 0.017888003 -0.000908469 + 10 O : -0.000196936 0.000244785 -0.005430427 + 11 H : 0.006391070 -0.003200178 0.006145155 + 12 H : -0.000693347 0.000455088 0.000043556 + 13 H : 0.000666855 -0.000692798 0.000136489 + 14 H : 0.002811474 -0.006041254 0.000300692 + 15 H : -0.000353345 0.001805954 -0.000325466 + 16 H : 0.001457951 -0.005620692 0.003065693 Difference to translation invariance: - : -0.0000000000 -0.0000000000 -0.0000000000 + : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: - : 0.0000656704 -0.0000794734 -0.0000081259 + : 0.0000650942 -0.0000790119 -0.0000091175 -Norm of the Cartesian gradient ... 0.0448907475 -RMS gradient ... 0.0064794213 -MAX gradient ... 0.0258415087 +Norm of the Cartesian gradient ... 0.0448891970 +RMS gradient ... 0.0064791975 +MAX gradient ... 0.0258413065 ------- TIMINGS ------- -Total SCF gradient time .... 6.591 sec +Total SCF gradient time .... 0.413 sec -Densities .... 0.001 sec ( 0.0%) -One electron gradient .... 0.209 sec ( 3.2%) -RI-J Coulomb gradient .... 1.148 sec ( 17.4%) -XC gradient .... 5.196 sec ( 78.8%) +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.015 sec ( 3.7%) +RI-J Coulomb gradient .... 0.105 sec ( 25.4%) +XC gradient .... 0.261 sec ( 63.3%) -Maximum memory used throughout the entire SCFGRAD-calculation: 31.7 MB +Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ @@ -3432,40 +3555,40 @@ Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 71 Current Energy .... -495.109819065 Eh -Current gradient norm .... 0.044890748 Eh/bohr +Current gradient norm .... 0.044889197 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done -Last element of RFO vector .... 0.902736865 +Last element of RFO vector .... 0.902725959 Lowest eigenvalues of augmented Hessian: - -0.004727752 0.013131238 0.014059499 0.015097214 0.020348349 -Length of the computed step .... 0.476543246 -The final length of the internal step .... 0.476543246 + -0.004728152 0.013131165 0.014059498 0.015097026 0.020348319 +Length of the computed step .... 0.476574357 +The final length of the internal step .... 0.476574357 Converting the step to Cartesian space: - Initial RMS(Int)= 0.0565552784 + Initial RMS(Int)= 0.0565589705 Transforming coordinates: - Iter 0: RMS(Cart)= 0.0651105337 RMS(Int)= 1.6637155017 - Iter 5: RMS(Cart)= 0.0000293353 RMS(Int)= 0.0000236045 + Iter 0: RMS(Cart)= 0.0651159077 RMS(Int)= 1.6637156879 + Iter 5: RMS(Cart)= 0.0000293470 RMS(Int)= 0.0000236134 Iter 10: RMS(Cart)= 0.0000000306 RMS(Int)= 0.0000000263 done Storing new coordinates .... done -The predicted energy change is .... -0.002900697 -Previously predicted energy change .... 0.015093170 +The predicted energy change is .... -0.002901013 +Previously predicted energy change .... 0.015093126 Actually observed energy change .... -0.005525013 -Ratio of predicted to observed change .... 0.366060456 +Ratio of predicted to observed change .... 0.366061529 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- - Energy change -0.0055250126 0.0000050000 NO - RMS gradient 0.0038232914 0.0001000000 NO - MAX gradient 0.0144086206 0.0003000000 NO - RMS step 0.0565552784 0.0020000000 NO - MAX step 0.2799777025 0.0040000000 NO + Energy change -0.0055250129 0.0000050000 NO + RMS gradient 0.0038232626 0.0001000000 NO + MAX gradient 0.0144081309 0.0003000000 NO + RMS step 0.0565589705 0.0020000000 NO + MAX step 0.2799965249 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0057 Max(Angles) 1.41 @@ -3482,37 +3605,37 @@ The optimization has not yet converged - more geometry cycles are needed Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3480 -0.006052 0.0015 1.3495 - 2. B(C 2,C 1) 1.4143 0.006296 -0.0021 1.4122 - 3. B(C 3,C 2) 1.4041 0.004473 -0.0013 1.4028 + 2. B(C 2,C 1) 1.4143 0.006297 -0.0021 1.4122 + 3. B(C 3,C 2) 1.4041 0.004474 -0.0013 1.4028 4. B(C 4,C 3) 1.4086 0.000935 -0.0015 1.4071 - 5. B(C 5,C 4) 1.4797 0.002139 -0.0029 1.4768 - 6. B(O 6,C 5) 1.2110 -0.014409 0.0029 1.2139 - 7. B(C 7,C 4) 1.4209 0.005418 0.0002 1.4211 - 8. B(C 8,C 7) 1.3913 0.001410 -0.0038 1.3875 - 9. B(C 8,C 1) 1.4369 0.008932 -0.0018 1.4350 - 10. B(O 9,C 8) 1.3724 -0.004642 0.0031 1.3755 - 11. B(H 10,O 0) 0.9796 -0.003676 0.0057 0.9853 - 12. B(H 11,C 2) 1.0988 -0.000079 -0.0003 1.0985 - 13. B(H 12,C 3) 1.1038 0.000962 -0.0003 1.1035 + 5. B(C 5,C 4) 1.4797 0.002140 -0.0029 1.4768 + 6. B(O 6,C 5) 1.2110 -0.014408 0.0029 1.2139 + 7. B(C 7,C 4) 1.4209 0.005417 0.0002 1.4211 + 8. B(C 8,C 7) 1.3913 0.001412 -0.0038 1.3875 + 9. B(C 8,C 1) 1.4369 0.008931 -0.0018 1.4350 + 10. B(O 9,C 8) 1.3724 -0.004641 0.0030 1.3755 + 11. B(H 10,O 0) 0.9796 -0.003678 0.0057 0.9853 + 12. B(H 11,C 2) 1.0988 -0.000078 -0.0003 1.0985 + 13. B(H 12,C 3) 1.1038 0.000961 -0.0003 1.1035 14. B(H 13,C 5) 1.1501 0.006649 -0.0020 1.1481 15. B(H 14,C 7) 1.1051 0.001484 -0.0002 1.1049 - 16. B(H 15,O 9) 0.9740 -0.002112 0.0017 0.9757 + 16. B(H 15,O 9) 0.9740 -0.002113 0.0017 0.9757 17. A(C 1,O 0,H 10) 103.81 -0.010696 -1.07 102.74 18. A(O 0,C 1,C 2) 119.11 -0.006921 0.70 119.82 - 19. A(C 2,C 1,C 8) 120.44 0.001676 0.08 120.52 - 20. A(O 0,C 1,C 8) 120.37 0.005188 -0.75 119.62 + 19. A(C 2,C 1,C 8) 120.44 0.001675 0.08 120.52 + 20. A(O 0,C 1,C 8) 120.37 0.005189 -0.75 119.62 21. A(C 1,C 2,C 3) 119.24 -0.002005 -0.26 118.98 22. A(C 3,C 2,H 11) 122.80 0.001848 0.35 123.15 23. A(C 1,C 2,H 11) 117.96 0.000155 -0.09 117.87 - 24. A(C 2,C 3,C 4) 120.95 0.001685 0.19 121.13 + 24. A(C 2,C 3,C 4) 120.95 0.001685 0.19 121.14 25. A(C 4,C 3,H 12) 118.95 -0.000983 -0.26 118.69 26. A(C 2,C 3,H 12) 120.10 -0.000702 0.07 120.17 - 27. A(C 5,C 4,C 7) 119.72 0.000151 -0.02 119.70 + 27. A(C 5,C 4,C 7) 119.72 0.000152 -0.02 119.70 28. A(C 3,C 4,C 7) 119.38 -0.000863 -0.02 119.36 29. A(C 3,C 4,C 5) 120.90 0.000712 0.03 120.93 30. A(O 6,C 5,H 13) 120.64 -0.003749 0.43 121.06 31. A(C 4,C 5,O 6) 127.34 0.008119 0.06 127.39 - 32. A(C 4,C 5,H 13) 112.02 -0.004378 -0.48 111.54 + 32. A(C 4,C 5,H 13) 112.02 -0.004378 -0.49 111.54 33. A(C 8,C 7,H 14) 120.49 -0.002873 0.28 120.77 34. A(C 4,C 7,H 14) 118.53 -0.000506 -0.07 118.47 35. A(C 4,C 7,C 8) 120.98 0.003379 -0.22 120.76 @@ -3520,7 +3643,7 @@ The optimization has not yet converged - more geometry cycles are needed 37. A(C 1,C 8,O 9) 115.37 0.002158 -1.41 113.96 38. A(C 1,C 8,C 7) 118.99 -0.003872 0.22 119.21 39. A(C 8,O 9,H 15) 105.73 -0.009512 0.03 105.76 - 40. D(C 2,C 1,O 0,H 10) 158.91 -0.005262 14.39 173.30 + 40. D(C 2,C 1,O 0,H 10) 158.91 -0.005263 14.39 173.30 41. D(C 8,C 1,O 0,H 10) -24.31 -0.006381 16.04 -8.27 42. D(H 11,C 2,C 1,C 8) 179.29 0.000193 -0.46 178.83 43. D(C 3,C 2,C 1,O 0) 175.59 -0.001034 1.58 177.18 @@ -3531,7 +3654,7 @@ The optimization has not yet converged - more geometry cycles are needed 48. D(C 4,C 3,C 2,H 11) -179.97 -0.000181 0.40 -179.58 49. D(H 12,C 3,C 2,C 1) -179.98 0.000045 -0.08 -180.07 50. D(C 7,C 4,C 3,C 2) -0.26 -0.000102 0.12 -0.14 - 51. D(C 5,C 4,C 3,H 12) 0.43 -0.000024 0.15 0.58 + 51. D(C 5,C 4,C 3,H 12) 0.43 -0.000025 0.15 0.59 52. D(C 7,C 4,C 3,H 12) -179.75 -0.000085 0.16 -179.60 53. D(C 5,C 4,C 3,C 2) 179.93 -0.000041 0.12 180.05 54. D(H 13,C 5,C 4,C 7) -179.19 0.000455 -2.20 -181.39 @@ -3543,7 +3666,7 @@ The optimization has not yet converged - more geometry cycles are needed 60. D(C 8,C 7,C 4,C 5) -179.52 0.000076 -0.13 -179.65 61. D(C 8,C 7,C 4,C 3) 0.67 0.000134 -0.14 0.53 62. D(O 9,C 8,C 7,H 14) -0.26 0.000231 0.05 -0.21 - 63. D(O 9,C 8,C 7,C 4) 179.83 0.000277 0.17 180.00 + 63. D(O 9,C 8,C 7,C 4) 179.83 0.000276 0.18 180.00 64. D(C 1,C 8,C 7,H 14) 178.61 -0.000083 -0.05 178.56 65. D(C 1,C 8,C 7,C 4) -1.31 -0.000038 0.08 -1.23 66. D(O 9,C 8,C 1,C 2) -179.45 -0.000288 -0.11 -179.56 @@ -3551,23 +3674,23 @@ The optimization has not yet converged - more geometry cycles are needed 68. D(C 7,C 8,C 1,C 2) 1.58 -0.000010 0.01 1.59 69. D(C 7,C 8,C 1,O 0) -175.16 0.001400 -1.59 -176.75 70. D(H 15,O 9,C 8,C 1) 142.45 -0.002878 11.05 153.51 - 71. D(H 15,O 9,C 8,C 7) -38.65 -0.003243 10.96 -27.68 + 71. D(H 15,O 9,C 8,C 7) -38.65 -0.003243 10.97 -27.68 ---------------------------------------------------------------------------- Geometry step timings: -Preparation and reading OPT file: 0.000 s ( 0.645 %) -Internal coordinates : 0.000 s ( 0.848 %) -B/P matrices and projection : 0.003 s (55.861 %) -Hessian update/contruction : 0.000 s ( 7.243 %) -Making the step : 0.001 s (11.297 %) -Converting the step to Cartesian: 0.000 s ( 2.322 %) -Storing new data : 0.000 s ( 5.695 %) -Checking convergence : 0.000 s ( 1.474 %) -Final printing : 0.001 s (14.596 %) +Preparation and reading OPT file: 0.000 s ( 0.283 %) +Internal coordinates : 0.000 s ( 0.303 %) +B/P matrices and projection : 0.001 s (26.601 %) +Hessian update/contruction : 0.000 s ( 3.009 %) +Making the step : 0.000 s ( 6.443 %) +Converting the step to Cartesian: 0.000 s ( 1.111 %) +Storing new data : 0.000 s ( 0.343 %) +Checking convergence : 0.000 s ( 0.404 %) +Final printing : 0.003 s (61.503 %) Total time : 0.005 s -Time for energy+gradient : 19.200 s -Time for complete geometry iter : 19.234 s +Time for energy+gradient : 4.507 s +Time for complete geometry iter : 5.142 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 6 * @@ -3575,84 +3698,90 @@ Time for complete geometry iter : 19.234 s --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- - O -2.893893 -0.533394 -0.073411 - C -1.551434 -0.409248 -0.013404 - C -0.745407 -1.559832 0.130718 - C 0.650053 -1.416555 0.130976 - C 1.251539 -0.151165 0.000729 - C 2.721100 -0.005600 0.000568 - O 3.359145 1.024994 -0.064580 - C 0.429931 1.000187 -0.136209 - C -0.953155 0.889759 -0.131629 - O -1.862653 1.914251 -0.254935 - H -3.199618 0.403165 -0.059826 - H -1.249635 -2.529942 0.237044 - H 1.298507 -2.302316 0.243440 - H 3.244209 -1.017410 0.144801 - H 0.917964 1.984950 -0.249866 - H -1.416652 2.708157 0.095585 + O -2.893889 -0.533395 -0.073411 + C -1.551432 -0.409249 -0.013401 + C -0.745406 -1.559833 0.130721 + C 0.650053 -1.416555 0.130980 + C 1.251538 -0.151165 0.000733 + C 2.721097 -0.005600 0.000566 + O 3.359144 1.024993 -0.064582 + C 0.429930 1.000188 -0.136203 + C -0.953154 0.889760 -0.131623 + O -1.862656 1.914247 -0.254929 + H -3.199614 0.403168 -0.059845 + H -1.249635 -2.529942 0.237047 + H 1.298507 -2.302315 0.243443 + H 3.244206 -1.017412 0.144788 + H 0.917963 1.984951 -0.249861 + H -1.416653 2.708158 0.095580 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z - 0 O 8.0000 0 15.999 -5.468664 -1.007969 -0.138726 - 1 C 6.0000 0 12.011 -2.931786 -0.773367 -0.025331 - 2 C 6.0000 0 12.011 -1.408616 -2.947655 0.247021 - 3 C 6.0000 0 12.011 1.228422 -2.676901 0.247509 - 4 C 6.0000 0 12.011 2.365066 -0.285660 0.001378 - 5 C 6.0000 0 12.011 5.142133 -0.010582 0.001073 - 6 O 8.0000 0 15.999 6.347864 1.936959 -0.122038 - 7 C 6.0000 0 12.011 0.812452 1.890079 -0.257397 - 8 C 6.0000 0 12.011 -1.801202 1.681400 -0.248744 - 9 O 8.0000 0 15.999 -3.519905 3.617410 -0.481758 - 10 H 1.0000 0 1.008 -6.046402 0.761871 -0.113056 - 11 H 1.0000 0 1.008 -2.361469 -4.780898 0.447949 - 12 H 1.0000 0 1.008 2.453822 -4.350746 0.460035 - 13 H 1.0000 0 1.008 6.130666 -1.922626 0.273634 - 14 H 1.0000 0 1.008 1.734700 3.751012 -0.472178 - 15 H 1.0000 0 1.008 -2.677083 5.117674 0.180629 + 0 O 8.0000 0 15.999 -5.468658 -1.007970 -0.138727 + 1 C 6.0000 0 12.011 -2.931783 -0.773368 -0.025324 + 2 C 6.0000 0 12.011 -1.408614 -2.947657 0.247027 + 3 C 6.0000 0 12.011 1.228422 -2.676901 0.247516 + 4 C 6.0000 0 12.011 2.365065 -0.285660 0.001384 + 5 C 6.0000 0 12.011 5.142129 -0.010583 0.001069 + 6 O 8.0000 0 15.999 6.347862 1.936956 -0.122042 + 7 C 6.0000 0 12.011 0.812449 1.890081 -0.257387 + 8 C 6.0000 0 12.011 -1.801201 1.681403 -0.248731 + 9 O 8.0000 0 15.999 -3.519909 3.617403 -0.481747 + 10 H 1.0000 0 1.008 -6.046393 0.761877 -0.113091 + 11 H 1.0000 0 1.008 -2.361467 -4.780898 0.447954 + 12 H 1.0000 0 1.008 2.453823 -4.350746 0.460040 + 13 H 1.0000 0 1.008 6.130660 -1.922629 0.273609 + 14 H 1.0000 0 1.008 1.734698 3.751014 -0.472169 + 15 H 1.0000 0 1.008 -2.677086 5.117676 0.180620 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 1.349521196092 0.00000000 0.00000000 - C 2 1 0 1.412194480694 119.82559771 0.00000000 - C 3 2 1 1.402796409999 118.98497554 177.17197922 - C 4 3 2 1.407111416190 121.13515469 0.47943327 - C 5 4 3 1.476752336367 120.93284315 180.04537366 - O 6 5 4 1.213865935161 127.35598000 182.32446396 - C 5 4 3 1.421056467024 119.36564203 359.86414793 - C 8 5 4 1.387495209229 120.76572694 0.53150410 - O 9 8 5 1.375491023527 126.83706601 180.02130921 - H 1 2 3 0.985289584859 102.74486838 173.32004060 - H 3 2 1 1.098483289572 117.86696822 357.21783167 - H 4 3 2 1.103500335387 120.17190932 179.93003093 - H 6 5 4 1.148131432054 111.50103887 358.42891830 - H 8 5 4 1.104921995731 118.46624086 180.73664436 - H 10 9 8 0.975739660014 105.75820519 332.30720668 + C 1 0 0 1.349519763703 0.00000000 0.00000000 + C 2 1 0 1.412194172049 119.82560020 0.00000000 + C 3 2 1 1.402795498251 118.98489455 177.17180161 + C 4 3 2 1.407110911382 121.13519735 0.47938663 + C 5 4 3 1.476750748674 120.93286111 180.04565975 + O 6 5 4 1.213865495102 127.35606560 182.32450934 + C 5 4 3 1.421057995498 119.36565034 359.86426570 + C 8 5 4 1.387492839293 120.76572171 0.53146483 + O 9 8 5 1.375489436606 126.83728619 180.02147151 + H 1 2 3 0.985292469484 102.74478767 173.32119564 + H 3 2 1 1.098482427402 117.86696350 357.21761234 + H 4 3 2 1.103500433584 120.17189117 179.93004438 + H 6 5 4 1.148130957663 111.50094506 358.42929492 + H 8 5 4 1.104922245265 118.46622482 180.73666842 + H 10 9 8 0.975740159093 105.75820196 332.30779413 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 2.550225472536 0.00000000 0.00000000 - C 2 1 0 2.668660816347 119.82559771 0.00000000 - C 3 2 1 2.650901036546 118.98497554 177.17197922 - C 4 3 2 2.659055216513 121.13515469 0.47943327 - C 5 4 3 2.790657483362 120.93284315 180.04537366 - O 6 5 4 2.293874180750 127.35598000 182.32446396 - C 5 4 3 2.685407543513 119.36564203 359.86414793 - C 8 5 4 2.621985957570 120.76572694 0.53150410 - O 9 8 5 2.599301334132 126.83706601 180.02130921 - H 1 2 3 1.861927477989 102.74486838 173.32004060 - H 3 2 1 2.075832579979 117.86696822 357.21783167 - H 4 3 2 2.085313422572 120.17190932 179.93003093 - H 6 5 4 2.169653972329 111.50103887 358.42891830 - H 8 5 4 2.087999971277 118.46624086 180.73664436 - H 10 9 8 1.843880735432 105.75820519 332.30720668 + C 1 0 0 2.550222765712 0.00000000 0.00000000 + C 2 1 0 2.668660233092 119.82560020 0.00000000 + C 3 2 1 2.650899313591 118.98489455 177.17180161 + C 4 3 2 2.659054262564 121.13519735 0.47938663 + C 5 4 3 2.790654483056 120.93286111 180.04565975 + O 6 5 4 2.293873349160 127.35606560 182.32450934 + C 5 4 3 2.685410431909 119.36565034 359.86426570 + C 8 5 4 2.621981479040 120.76572171 0.53146483 + O 9 8 5 2.599298335287 126.83728619 180.02147151 + H 1 2 3 1.861932929140 102.74478767 173.32119564 + H 3 2 1 2.075830950714 117.86696350 357.21761234 + H 4 3 2 2.085313608137 120.17189117 179.93004438 + H 6 5 4 2.169653075859 111.50094506 358.42929492 + H 8 5 4 2.088000442828 118.46622482 180.73666842 + H 10 9 8 1.843881678554 105.75820196 332.30779413 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - @@ -3725,15 +3854,15 @@ Checking whether 4 symmetric matrices of dimension 170 fit in memory MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) -Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.727313099343 Eh +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 486.727537799471 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.346e-04 -Time for diagonalization ... 0.004 sec +Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec -Total time needed ... 0.005 sec +Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION @@ -3754,39 +3883,51 @@ Total number of grid points ... 79631 Total number of batches ... 1253 Average number of points per batch ... 63 Average number of grid points per atom ... 4977 -Grids setup in 0.7 sec +Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) -SHARK setup successfully completed in 0.9 seconds +SHARK setup successfully completed in 0.3 seconds -Maximum memory used throughout the entire STARTUP-calculation: 33.2 MB +Maximum memory used throughout the entire STARTUP-calculation: 21.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** -Finished Guess after 0.1 sec -Maximum memory used throughout the entire GUESS-calculation: 11.9 MB +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 9.9 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** - 1 -495.0811478566997721 0.00e+00 6.63e-04 3.04e-02 6.06e-02 0.700 1.1 - 2 -495.0853838638739717 -4.24e-03 5.90e-04 2.70e-02 4.41e-02 0.700 0.9 + 1 -495.0811461806823672 0.00e+00 2.15e-03 3.04e-02 6.06e-02 0.700 0.1 + 2 -495.0853826747579660 -4.24e-03 1.92e-03 2.70e-02 4.41e-02 0.700 0.1 ***Turning on AO-DIIS*** - 3 -495.0885373830375329 -3.15e-03 4.46e-04 1.97e-02 3.16e-02 0.700 0.8 - 4 -495.0907320364137831 -2.19e-03 1.08e-03 4.68e-02 2.22e-02 0.000 0.9 + 3 -495.0885365469982844 -3.15e-03 1.45e-03 1.97e-02 3.16e-02 0.700 0.1 + 4 -495.0907314518183284 -2.19e-03 3.51e-03 4.68e-02 2.23e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- - 5 -495.0958482997290275 -5.12e-03 4.65e-05 1.10e-03 9.02e-04 1.0 + 5 -495.0958482819924029 -5.12e-03 1.51e-04 1.10e-03 9.02e-04 0.1 *** Restarting incremental Fock matrix formation *** - 6 -495.0958506064549738 -2.31e-06 6.31e-05 1.76e-03 1.76e-04 1.3 - 7 -495.0958449397174945 5.67e-06 4.39e-05 1.17e-03 4.84e-04 0.9 - 8 -495.0958527209717204 -7.78e-06 2.35e-05 9.03e-04 9.00e-05 0.9 - 9 -495.0958517173796736 1.00e-06 1.72e-05 6.66e-04 2.42e-04 0.8 - 10 -495.0958528815353930 -1.16e-06 4.54e-06 1.57e-04 2.00e-05 0.8 - 11 -495.0958528484114822 3.31e-08 2.92e-06 1.18e-04 3.98e-05 0.7 - 12 -495.0958528933308571 -4.49e-08 1.19e-06 2.39e-05 5.72e-06 0.7 - 13 -495.0958528915188026 1.81e-09 8.03e-07 1.93e-05 1.32e-05 0.7 + 6 -495.0958505888690979 -2.31e-06 2.05e-04 1.77e-03 1.76e-04 0.1 + 7 -495.0958449170364020 5.67e-06 1.43e-04 1.17e-03 4.85e-04 0.1 + 8 -495.0958527035825227 -7.79e-06 7.64e-05 9.04e-04 9.00e-05 0.1 + 9 -495.0958516996961407 1.00e-06 5.58e-05 6.66e-04 2.43e-04 0.1 + 10 -495.0958528640585428 -1.16e-06 1.47e-05 1.57e-04 1.99e-05 0.1 + 11 -495.0958528308065070 3.33e-08 9.49e-06 1.18e-04 3.98e-05 0.1 + 12 -495.0958528758000057 -4.50e-08 3.89e-06 2.41e-05 5.75e-06 0.1 + 13 -495.0958528741915643 1.61e-09 2.62e-06 1.94e-05 1.32e-05 0.1 **** Energy Check signals convergence **** ***************************************************** @@ -3800,43 +3941,43 @@ Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Tim TOTAL SCF ENERGY ---------------- -Total Energy : -495.09585289122413 Eh -13472.24307 eV +Total Energy : -495.09585287412835 Eh -13472.24307 eV Components: -Nuclear Repulsion : 486.72731309934318 Eh 13244.52353 eV -Electronic Energy : -981.82316599056730 Eh -26716.76660 eV -One Electron Energy: -1639.44809846665908 Eh -44611.65077 eV -Two Electron Energy: 657.62493247609177 Eh 17894.88417 eV +Nuclear Repulsion : 486.72753779947129 Eh 13244.52964 eV +Electronic Energy : -981.82339067359965 Eh -26716.77271 eV +One Electron Energy: -1639.44854331957367 Eh -44611.66288 eV +Two Electron Energy: 657.62515264597403 Eh 17894.89016 eV Virial components: -Potential Energy : -985.74065179370655 Eh -26823.36681 eV -Kinetic Energy : 490.64479890248236 Eh 13351.12374 eV -Virial Ratio : 2.00907184586222 +Potential Energy : -985.74066165877366 Eh -26823.36708 eV +Kinetic Energy : 490.64480878464536 Eh 13351.12401 eV +Virial Ratio : 2.00907182550348 DFT components: -N(Alpha) : 36.000025064650 electrons -N(Beta) : 36.000025064650 electrons -N(Total) : 72.000050129300 electrons -E(X) : -62.848155739616 Eh -E(C) : -2.432424260582 Eh -E(XC) : -65.280580000198 Eh +N(Alpha) : 36.000025065032 electrons +N(Beta) : 36.000025065032 electrons +N(Total) : 72.000050130063 electrons +E(X) : -62.848157945226 Eh +E(C) : -2.432424544760 Eh +E(XC) : -65.280582489986 Eh --------------- SCF CONVERGENCE --------------- - Last Energy change ... -1.8121e-09 Tolerance : 1.0000e-08 - Last MAX-Density change ... 1.9297e-05 Tolerance : 1.0000e-07 - Last RMS-Density change ... 8.0262e-07 Tolerance : 5.0000e-09 - Last DIIS Error ... 9.0174e-04 Tolerance : 5.0000e-07 - Last Orbital Gradient ... 1.3168e-05 Tolerance : 1.0000e-05 - Last Orbital Rotation ... 2.9691e-05 Tolerance : 1.0000e-05 + Last Energy change ... -1.6084e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 1.9401e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.6211e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 9.0176e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.3240e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.9831e-05 Tolerance : 1.0000e-05 -Total SCF time: 0 days 0 hours 0 min 12 sec -Finished LeanSCF after 12.4 sec +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.3 sec -Maximum memory used throughout the entire LEANSCF-calculation: 17.9 MB +Maximum memory used throughout the entire LEANSCF-calculation: 10.0 MB ------------------------------------------------------------------------------- @@ -3845,98 +3986,104 @@ Maximum memory used throughout the entire LEANSCF-calculation: 17.9 MB DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- -Dispersion correction -0.016848432 +Dispersion correction -0.016848440 ------------------------- ---------------- ------------------------- -------------------- -FINAL SINGLE POINT ENERGY -495.112701323689 +FINAL SINGLE POINT ENERGY -495.112701314592 ------------------------- -------------------- + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) -HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) -Split-RIJ-J gradient (SHARK) ... done ( 1.2 sec) -XC gradient ... done ( 5.9 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- - 1 O : -0.000387937 -0.000083375 -0.000004732 + 1 O : -0.000387937 -0.000083375 -0.000004733 2 C : -0.000271648 -0.000072701 -0.000000456 - 3 C : -0.000129439 -0.000358591 0.000036919 + 3 C : -0.000129439 -0.000358591 0.000036920 4 C : 0.000110417 -0.000340062 0.000038198 - 5 C : 0.000274565 -0.000038701 0.000005282 - 6 C : 0.000389368 0.000004910 0.000003483 - 7 O : 0.000325494 0.000121324 -0.000004918 - 8 C : 0.000075259 0.000245599 -0.000029689 - 9 C : -0.000221384 0.000208188 -0.000025447 - 10 O : -0.000205428 0.000335374 -0.000036148 + 5 C : 0.000274565 -0.000038700 0.000005282 + 6 C : 0.000389368 0.000004910 0.000003482 + 7 O : 0.000325495 0.000121323 -0.000004919 + 8 C : 0.000075259 0.000245599 -0.000029688 + 9 C : -0.000221385 0.000208188 -0.000025446 + 10 O : -0.000205429 0.000335374 -0.000036148 11 H : -0.000076309 -0.000004334 -0.000002037 12 H : -0.000046853 -0.000113297 0.000012190 13 H : 0.000039991 -0.000121940 0.000013978 - 14 H : 0.000111190 -0.000001288 0.000002372 + 14 H : 0.000111190 -0.000001288 0.000002371 15 H : 0.000050739 0.000120283 -0.000015705 16 H : -0.000038024 0.000098611 0.000006711 -Difference to translation invariance: - : 0.0000000000 -0.0000000000 0.0000000000 - -Difference to rotation invariance: - : -0.0000000000 0.0000000000 0.0000000000 - -Norm of the Dispersion gradient ... 0.0011208043 -RMS gradient ... 0.0001617742 -MAX gradient ... 0.0003893675 - ------------------- -CARTESIAN GRADIENT ------------------- - - 1 O : -0.002119053 -0.010343918 -0.003923188 - 2 C : -0.006089491 0.007999597 0.003017546 - 3 C : -0.001693946 -0.010034449 0.001853929 - 4 C : 0.000549356 0.004343270 -0.001326137 - 5 C : 0.005187010 -0.008664187 0.003234223 - 6 C : 0.000811614 0.021485304 -0.009612600 - 7 O : -0.001504706 -0.010934345 0.003648484 - 8 C : -0.003219233 -0.004768834 -0.000752133 - 9 C : 0.004311067 0.017141856 0.000076044 - 10 O : -0.006974071 -0.001189045 -0.003999822 - 11 H : 0.006532743 0.002346248 0.001702059 - 12 H : -0.001119726 0.000897115 0.000231466 - 13 H : 0.000758700 -0.000312880 0.000263495 - 14 H : 0.001144277 -0.005491289 0.003226804 - 15 H : -0.000640443 0.001534431 -0.000515347 - 16 H : 0.004065902 -0.004008873 0.002875176 - Difference to translation invariance: : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: - : 0.0000570321 -0.0001459076 0.0001203010 + : -0.0000000000 -0.0000000000 0.0000000000 -Norm of the Cartesian gradient ... 0.0414619459 -RMS gradient ... 0.0059845164 -MAX gradient ... 0.0214853042 +Norm of the Dispersion gradient ... 0.0011208049 +RMS gradient ... 0.0001617743 +MAX gradient ... 0.0003893678 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.002117289 -0.010346261 -0.003922813 + 2 C : -0.006090263 0.007999110 0.003017526 + 3 C : -0.001693495 -0.010035133 0.001853726 + 4 C : 0.000548525 0.004343587 -0.001326150 + 5 C : 0.005188034 -0.008665227 0.003234253 + 6 C : 0.000811417 0.021486084 -0.009612118 + 7 O : -0.001505123 -0.010935175 0.003648368 + 8 C : -0.003221339 -0.004768680 -0.000752221 + 9 C : 0.004312403 0.017144057 0.000076149 + 10 O : -0.006974070 -0.001190576 -0.003999819 + 11 H : 0.006532175 0.002348607 0.001701673 + 12 H : -0.001119528 0.000897639 0.000231492 + 13 H : 0.000758676 -0.000312927 0.000263536 + 14 H : 0.001144017 -0.005491119 0.003226475 + 15 H : -0.000640465 0.001534587 -0.000515395 + 16 H : 0.004066325 -0.004008572 0.002875318 + +Difference to translation invariance: + : 0.0000000000 0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000570293 -0.0001459142 0.0001203026 + +Norm of the Cartesian gradient ... 0.0414646916 +RMS gradient ... 0.0059849127 +MAX gradient ... 0.0214860836 ------- TIMINGS ------- -Total SCF gradient time .... 7.317 sec +Total SCF gradient time .... 0.412 sec -Densities .... 0.000 sec ( 0.0%) -One electron gradient .... 0.206 sec ( 2.8%) -RI-J Coulomb gradient .... 1.208 sec ( 16.5%) -XC gradient .... 5.871 sec ( 80.2%) +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.013 sec ( 3.3%) +RI-J Coulomb gradient .... 0.106 sec ( 25.6%) +XC gradient .... 0.262 sec ( 63.5%) -Maximum memory used throughout the entire SCFGRAD-calculation: 31.7 MB +Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ @@ -3952,40 +4099,40 @@ Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 71 -Current Energy .... -495.112701324 Eh -Current gradient norm .... 0.041461946 Eh/bohr +Current Energy .... -495.112701315 Eh +Current gradient norm .... 0.041464692 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.467 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done -Last element of RFO vector .... 0.921025332 +Last element of RFO vector .... 0.921044001 Lowest eigenvalues of augmented Hessian: - -0.004225098 0.010008582 0.014059721 0.019411577 0.023013702 -Length of the computed step .... 0.422901158 -The final length of the internal step .... 0.422901158 + -0.004224648 0.010008988 0.014059717 0.019411174 0.023013700 +Length of the computed step .... 0.422844654 +The final length of the internal step .... 0.422844654 Converting the step to Cartesian space: - Initial RMS(Int)= 0.0501891337 + Initial RMS(Int)= 0.0501824280 Transforming coordinates: - Iter 0: RMS(Cart)= 0.0605200277 RMS(Int)= 1.6458568767 - Iter 5: RMS(Cart)= 0.0000018806 RMS(Int)= 0.0000017597 + Iter 0: RMS(Cart)= 0.0605124147 RMS(Int)= 1.6458593805 + Iter 5: RMS(Cart)= 0.0000018789 RMS(Int)= 0.0000017582 done Storing new coordinates .... done -The predicted energy change is .... -0.002490369 -Previously predicted energy change .... -0.002900697 -Actually observed energy change .... -0.002882259 -Ratio of predicted to observed change .... 0.993643748 +The predicted energy change is .... -0.002490003 +Previously predicted energy change .... -0.002901013 +Actually observed energy change .... -0.002882250 +Ratio of predicted to observed change .... 0.993532294 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- - Energy change -0.0028822590 0.0000050000 NO - RMS gradient 0.0033850832 0.0001000000 NO - MAX gradient 0.0130593484 0.0003000000 NO - RMS step 0.0501891337 0.0020000000 NO - MAX step 0.1712008548 0.0040000000 NO + Energy change -0.0028822496 0.0000050000 NO + RMS gradient 0.0033852127 0.0001000000 NO + MAX gradient 0.0130597034 0.0003000000 NO + RMS step 0.0501824280 0.0020000000 NO + MAX step 0.1711778435 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0091 Max(Angles) 1.94 @@ -4001,25 +4148,25 @@ The optimization has not yet converged - more geometry cycles are needed Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- - 1. B(C 1,O 0) 1.3495 -0.003557 0.0044 1.3539 - 2. B(C 2,C 1) 1.4122 0.005137 -0.0053 1.4069 - 3. B(C 3,C 2) 1.4028 0.003093 -0.0030 1.3998 - 4. B(C 4,C 3) 1.4071 -0.000325 -0.0002 1.4069 - 5. B(C 5,C 4) 1.4768 0.000948 -0.0023 1.4744 - 6. B(O 6,C 5) 1.2139 -0.010272 0.0070 1.2208 - 7. B(C 7,C 4) 1.4211 0.004494 -0.0034 1.4177 - 8. B(C 8,C 7) 1.3875 -0.000178 -0.0016 1.3859 - 9. B(C 8,C 1) 1.4350 0.006442 -0.0061 1.4289 - 10. B(O 9,C 8) 1.3755 -0.001848 0.0026 1.3781 - 11. B(H 10,O 0) 0.9853 0.000229 0.0025 0.9878 + 1. B(C 1,O 0) 1.3495 -0.003558 0.0044 1.3539 + 2. B(C 2,C 1) 1.4122 0.005136 -0.0053 1.4069 + 3. B(C 3,C 2) 1.4028 0.003092 -0.0030 1.3998 + 4. B(C 4,C 3) 1.4071 -0.000326 -0.0002 1.4069 + 5. B(C 5,C 4) 1.4768 0.000947 -0.0023 1.4744 + 6. B(O 6,C 5) 1.2139 -0.010273 0.0070 1.2208 + 7. B(C 7,C 4) 1.4211 0.004495 -0.0034 1.4177 + 8. B(C 8,C 7) 1.3875 -0.000179 -0.0016 1.3859 + 9. B(C 8,C 1) 1.4350 0.006443 -0.0061 1.4289 + 10. B(O 9,C 8) 1.3755 -0.001849 0.0026 1.3781 + 11. B(H 10,O 0) 0.9853 0.000231 0.0025 0.9878 12. B(H 11,C 2) 1.0985 -0.000256 0.0003 1.0988 13. B(H 12,C 3) 1.1035 0.000724 -0.0011 1.1024 14. B(H 13,C 5) 1.1481 0.005767 -0.0091 1.1390 15. B(H 14,C 7) 1.1049 0.001138 -0.0016 1.1033 16. B(H 15,O 9) 0.9757 -0.000369 0.0014 0.9771 - 17. A(C 1,O 0,H 10) 102.74 -0.013059 1.71 104.45 + 17. A(C 1,O 0,H 10) 102.74 -0.013060 1.71 104.45 18. A(O 0,C 1,C 2) 119.83 -0.005000 1.10 120.92 - 19. A(C 2,C 1,C 8) 120.53 0.002309 -0.32 120.21 + 19. A(C 2,C 1,C 8) 120.53 0.002310 -0.32 120.21 20. A(O 0,C 1,C 8) 119.63 0.002669 -0.71 118.92 21. A(C 1,C 2,C 3) 118.98 -0.002452 0.19 119.18 22. A(C 3,C 2,H 11) 123.15 0.002668 -0.22 122.93 @@ -4035,13 +4182,13 @@ The optimization has not yet converged - more geometry cycles are needed 32. A(C 4,C 5,H 13) 111.50 -0.005970 0.65 112.15 33. A(C 8,C 7,H 14) 120.77 -0.003032 0.61 121.38 34. A(C 4,C 7,H 14) 118.47 -0.000370 -0.04 118.43 - 35. A(C 4,C 7,C 8) 120.77 0.003403 -0.58 120.19 - 36. A(C 7,C 8,O 9) 126.84 0.004424 -0.01 126.83 + 35. A(C 4,C 7,C 8) 120.77 0.003402 -0.58 120.19 + 36. A(C 7,C 8,O 9) 126.84 0.004425 -0.01 126.83 37. A(C 1,C 8,O 9) 113.95 -0.000427 -0.66 113.29 38. A(C 1,C 8,C 7) 119.20 -0.003998 0.66 119.87 39. A(C 8,O 9,H 15) 105.76 -0.011174 1.94 107.69 40. D(C 2,C 1,O 0,H 10) 173.32 -0.000817 7.81 181.13 - 41. D(C 8,C 1,O 0,H 10) -8.29 -0.001658 9.46 1.17 + 41. D(C 8,C 1,O 0,H 10) -8.29 -0.001658 9.45 1.17 42. D(H 11,C 2,C 1,C 8) 178.84 -0.000096 0.13 178.97 43. D(C 3,C 2,C 1,O 0) 177.17 -0.001191 2.36 179.53 44. D(H 11,C 2,C 1,O 0) -2.78 -0.000940 1.77 -1.01 @@ -4054,40 +4201,40 @@ The optimization has not yet converged - more geometry cycles are needed 51. D(C 5,C 4,C 3,H 12) 0.59 0.000159 -0.24 0.35 52. D(C 7,C 4,C 3,H 12) -179.59 0.000111 -0.28 -179.87 53. D(C 5,C 4,C 3,C 2) -179.95 0.000155 -0.21 -180.16 - 54. D(H 13,C 5,C 4,C 7) 178.61 -0.002367 7.04 185.65 + 54. D(H 13,C 5,C 4,C 7) 178.61 -0.002366 7.04 185.65 55. D(H 13,C 5,C 4,C 3) -1.57 -0.002417 7.00 5.43 56. D(O 6,C 5,C 4,C 7) 2.51 0.002607 -7.46 -4.95 57. D(O 6,C 5,C 4,C 3) -177.68 0.002557 -7.49 -185.17 58. D(H 14,C 7,C 4,C 5) 0.56 0.000036 0.11 0.67 59. D(H 14,C 7,C 4,C 3) -179.26 0.000083 0.15 -179.11 - 60. D(C 8,C 7,C 4,C 5) -179.65 -0.000081 0.12 -179.53 + 60. D(C 8,C 7,C 4,C 5) -179.65 -0.000082 0.12 -179.53 61. D(C 8,C 7,C 4,C 3) 0.53 -0.000035 0.16 0.69 62. D(O 9,C 8,C 7,H 14) -0.19 -0.000214 1.07 0.89 63. D(O 9,C 8,C 7,C 4) -179.98 -0.000100 1.06 -178.91 - 64. D(C 1,C 8,C 7,H 14) 178.55 -0.000261 0.37 178.92 + 64. D(C 1,C 8,C 7,H 14) 178.55 -0.000262 0.37 178.92 65. D(C 1,C 8,C 7,C 4) -1.24 -0.000147 0.36 -0.88 66. D(O 9,C 8,C 1,C 2) -179.52 0.000379 -1.47 -180.98 67. D(O 9,C 8,C 1,O 0) 2.11 0.001346 -3.17 -1.07 68. D(C 7,C 8,C 1,C 2) 1.59 0.000352 -0.79 0.81 69. D(C 7,C 8,C 1,O 0) -176.79 0.001319 -2.49 -179.28 - 70. D(H 15,O 9,C 8,C 1) 153.51 -0.001733 9.81 163.32 + 70. D(H 15,O 9,C 8,C 1) 153.52 -0.001733 9.81 163.32 71. D(H 15,O 9,C 8,C 7) -27.69 -0.001821 9.13 -18.56 ---------------------------------------------------------------------------- Geometry step timings: -Preparation and reading OPT file: 0.000 s ( 1.333 %) -Internal coordinates : 0.000 s ( 2.057 %) -B/P matrices and projection : 0.001 s (27.238 %) -Hessian update/contruction : 0.000 s (12.952 %) -Making the step : 0.001 s (22.210 %) -Converting the step to Cartesian: 0.000 s ( 3.810 %) -Storing new data : 0.000 s ( 2.019 %) -Checking convergence : 0.000 s ( 2.971 %) -Final printing : 0.001 s (25.333 %) -Total time : 0.003 s +Preparation and reading OPT file: 0.000 s ( 0.892 %) +Internal coordinates : 0.000 s ( 0.982 %) +B/P matrices and projection : 0.003 s (58.211 %) +Hessian update/contruction : 0.000 s ( 3.324 %) +Making the step : 0.000 s ( 7.631 %) +Converting the step to Cartesian: 0.000 s ( 1.138 %) +Storing new data : 0.000 s ( 0.357 %) +Checking convergence : 0.000 s ( 0.424 %) +Final printing : 0.001 s (27.041 %) +Total time : 0.004 s -Time for energy+gradient : 20.842 s -Time for complete geometry iter : 20.875 s +Time for energy+gradient : 4.340 s +Time for complete geometry iter : 4.986 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 7 * @@ -4095,84 +4242,90 @@ Time for complete geometry iter : 20.875 s --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- - O -2.896920 -0.515499 -0.021816 - C -1.546831 -0.416983 0.003608 - C -0.740804 -1.563714 0.125082 - C 0.651622 -1.420982 0.138436 - C 1.251114 -0.152135 0.038589 - C 2.718186 -0.006026 0.056746 - O 3.337720 1.032359 -0.111702 - C 0.433492 0.999300 -0.085640 - C -0.946965 0.876259 -0.094148 - O -1.866063 1.894303 -0.228614 - H -3.210049 0.415043 -0.130592 - H -1.242180 -2.537273 0.214877 - H 1.299845 -2.307228 0.236809 - H 3.246368 -1.015192 0.056971 - H 0.923091 1.983729 -0.177694 - H -1.411629 2.734038 -0.020910 + O -2.896918 -0.515502 -0.021826 + C -1.546830 -0.416983 0.003607 + C -0.740803 -1.563714 0.125083 + C 0.651622 -1.420982 0.138438 + C 1.251114 -0.152135 0.038590 + C 2.718185 -0.006026 0.056743 + O 3.337721 1.032358 -0.111700 + C 0.433491 0.999301 -0.085640 + C -0.946964 0.876262 -0.094148 + O -1.866061 1.894303 -0.228618 + H -3.210050 0.415042 -0.130585 + H -1.242180 -2.537272 0.214879 + H 1.299845 -2.307228 0.236813 + H 3.246367 -1.015193 0.056967 + H 0.923091 1.983730 -0.177696 + H -1.411630 2.734039 -0.020905 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z - 0 O 8.0000 0 15.999 -5.474386 -0.974152 -0.041226 - 1 C 6.0000 0 12.011 -2.923087 -0.787983 0.006818 - 2 C 6.0000 0 12.011 -1.399916 -2.954991 0.236371 - 3 C 6.0000 0 12.011 1.231388 -2.685267 0.261606 - 4 C 6.0000 0 12.011 2.364263 -0.287493 0.072922 - 5 C 6.0000 0 12.011 5.136628 -0.011387 0.107234 - 6 O 8.0000 0 15.999 6.307377 1.950876 -0.211087 - 7 C 6.0000 0 12.011 0.819181 1.888403 -0.161836 - 8 C 6.0000 0 12.011 -1.789504 1.655889 -0.177913 - 9 O 8.0000 0 15.999 -3.526348 3.579713 -0.432018 - 10 H 1.0000 0 1.008 -6.066114 0.784318 -0.246784 - 11 H 1.0000 0 1.008 -2.347380 -4.794750 0.406060 - 12 H 1.0000 0 1.008 2.456352 -4.360029 0.447504 - 13 H 1.0000 0 1.008 6.134747 -1.918435 0.107659 - 14 H 1.0000 0 1.008 1.744389 3.748705 -0.335793 - 15 H 1.0000 0 1.008 -2.667592 5.166583 -0.039514 + 0 O 8.0000 0 15.999 -5.474381 -0.974158 -0.041244 + 1 C 6.0000 0 12.011 -2.923085 -0.787983 0.006816 + 2 C 6.0000 0 12.011 -1.399915 -2.954991 0.236373 + 3 C 6.0000 0 12.011 1.231387 -2.685266 0.261610 + 4 C 6.0000 0 12.011 2.364263 -0.287494 0.072924 + 5 C 6.0000 0 12.011 5.136626 -0.011388 0.107228 + 6 O 8.0000 0 15.999 6.307378 1.950874 -0.211083 + 7 C 6.0000 0 12.011 0.819179 1.888405 -0.161837 + 8 C 6.0000 0 12.011 -1.789503 1.655895 -0.177914 + 9 O 8.0000 0 15.999 -3.526344 3.579715 -0.432025 + 10 H 1.0000 0 1.008 -6.066115 0.784316 -0.246771 + 11 H 1.0000 0 1.008 -2.347380 -4.794749 0.406062 + 12 H 1.0000 0 1.008 2.456351 -4.360028 0.447511 + 13 H 1.0000 0 1.008 6.134744 -1.918436 0.107653 + 14 H 1.0000 0 1.008 1.744389 3.748707 -0.335797 + 15 H 1.0000 0 1.008 -2.667595 5.166584 -0.039505 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 1.353917961236 0.00000000 0.00000000 - C 2 1 0 1.406921521285 120.90361271 0.00000000 - C 3 2 1 1.399785977503 119.18318238 179.56856449 - C 4 3 2 1.406887741176 121.00790006 0.28932366 - C 5 4 3 1.474441965629 120.82913231 179.83259635 - O 6 5 4 1.220836000883 125.98095034 174.82537898 - C 5 4 3 1.417652985811 119.53674014 359.61340064 - C 8 5 4 1.385955456743 120.19121653 0.68861722 - O 9 8 5 1.378127430374 126.81906747 181.12252756 - H 1 2 3 0.987821437297 104.45477441 181.12248710 - H 3 2 1 1.098753243512 117.89334838 359.02334105 - H 4 3 2 1.102407223883 120.25129786 179.75978170 - H 6 5 4 1.139031385342 111.93781242 5.43590538 - H 8 5 4 1.103305295239 118.42954644 180.89329993 - H 10 9 8 0.977142051874 107.69419321 341.43244345 + C 1 0 0 1.353916511866 0.00000000 0.00000000 + C 2 1 0 1.406921612986 120.90349015 0.00000000 + C 3 2 1 1.399785556880 119.18312917 179.56818882 + C 4 3 2 1.406887285593 121.00794227 0.28930656 + C 5 4 3 1.474440867218 120.82916730 179.83286104 + O 6 5 4 1.220835280807 125.98109739 174.82577719 + C 5 4 3 1.417654855818 119.53673148 359.61347474 + C 8 5 4 1.385953799633 120.19127132 0.68861336 + O 9 8 5 1.378125390320 126.81915415 181.12266667 + H 1 2 3 0.987822268115 104.45484943 181.12148434 + H 3 2 1 1.098752687471 117.89334363 359.02298968 + H 4 3 2 1.102407382544 120.25126242 179.75981313 + H 6 5 4 1.139031538596 111.93777616 5.43579759 + H 8 5 4 1.103305516489 118.42951000 180.89331648 + H 10 9 8 0.977142197940 107.69420021 341.43171711 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 2.558534154534 0.00000000 0.00000000 - C 2 1 0 2.658696367148 120.90361271 0.00000000 - C 3 2 1 2.645212143583 119.18318238 179.56856449 - C 4 3 2 2.658632531994 121.00790006 0.28932366 - C 5 4 3 2.786291515399 120.82913231 179.83259635 - O 6 5 4 2.307045696101 125.98095034 174.82537898 - C 5 4 3 2.678975896118 119.53674014 359.61340064 - C 8 5 4 2.619076247057 120.19121653 0.68861722 - O 9 8 5 2.604283421052 126.81906747 181.12252756 - H 1 2 3 1.866711985708 104.45477441 181.12248710 - H 3 2 1 2.076342718996 117.89334838 359.02334105 - H 4 3 2 2.083247741195 120.25129786 179.75978170 - H 6 5 4 2.152457376237 111.93781242 5.43590538 - H 8 5 4 2.084944850107 118.42954644 180.89329993 - H 10 9 8 1.846530871980 107.69419321 341.43244345 + C 1 0 0 2.558531415621 0.00000000 0.00000000 + C 2 1 0 2.658696540439 120.90349015 0.00000000 + C 3 2 1 2.645211348722 119.18312917 179.56818882 + C 4 3 2 2.658631671067 121.00794227 0.28930656 + C 5 4 3 2.786289439703 120.82916730 179.83286104 + O 6 5 4 2.307044335354 125.98109739 174.82577719 + C 5 4 3 2.678979429920 119.53673148 359.61347474 + C 8 5 4 2.619073115573 120.19127132 0.68861336 + O 9 8 5 2.604279565907 126.81915415 181.12266667 + H 1 2 3 1.866713555726 104.45484943 181.12148434 + H 3 2 1 2.076341668231 117.89334363 359.02298968 + H 4 3 2 2.083248041021 120.25126242 179.75981313 + H 6 5 4 2.152457665845 111.93777616 5.43579759 + H 8 5 4 2.084945268208 118.42951000 180.89331648 + H 10 9 8 1.846531148005 107.69420021 341.43171711 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - @@ -4245,15 +4398,15 @@ Checking whether 4 symmetric matrices of dimension 170 fit in memory MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) -Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.421475837057 Eh +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.421535560191 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.299e-04 -Time for diagonalization ... 0.003 sec +Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec -Total time needed ... 0.005 sec +Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION @@ -4274,39 +4427,51 @@ Total number of grid points ... 79645 Total number of batches ... 1252 Average number of points per batch ... 63 Average number of grid points per atom ... 4978 -Grids setup in 0.7 sec +Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) -SHARK setup successfully completed in 0.8 seconds +SHARK setup successfully completed in 0.3 seconds -Maximum memory used throughout the entire STARTUP-calculation: 33.2 MB +Maximum memory used throughout the entire STARTUP-calculation: 21.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** -Finished Guess after 0.1 sec -Maximum memory used throughout the entire GUESS-calculation: 11.9 MB +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 9.9 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** - 1 -495.0844820084517437 0.00e+00 5.71e-04 1.96e-02 3.98e-02 0.700 1.1 - 2 -495.0878973904078180 -3.42e-03 5.13e-04 1.75e-02 2.89e-02 0.700 0.8 + 1 -495.0844849788830402 0.00e+00 1.85e-03 1.96e-02 3.98e-02 0.700 0.1 + 2 -495.0878995417926376 -3.41e-03 1.67e-03 1.75e-02 2.89e-02 0.700 0.1 ***Turning on AO-DIIS*** - 3 -495.0904967077295282 -2.60e-03 3.92e-04 1.28e-02 2.07e-02 0.700 0.9 - 4 -495.0923261075592450 -1.83e-03 9.60e-04 3.06e-02 1.47e-02 0.000 0.8 + 3 -495.0904982418424538 -2.60e-03 1.27e-03 1.28e-02 2.07e-02 0.700 0.1 + 4 -495.0923272091631020 -1.83e-03 3.12e-03 3.05e-02 1.47e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- - 5 -495.0965966364795463 -4.27e-03 6.71e-05 1.98e-03 1.24e-03 0.9 + 5 -495.0965967293123526 -4.27e-03 2.18e-04 1.98e-03 1.24e-03 0.1 *** Restarting incremental Fock matrix formation *** - 6 -495.0965995244092142 -2.89e-06 1.57e-04 6.44e-03 5.08e-04 1.0 - 7 -495.0965572110624748 4.23e-05 1.19e-04 5.33e-03 1.86e-03 0.8 - 8 -495.0966072810330729 -5.01e-05 2.45e-05 4.80e-04 1.03e-04 0.8 - 9 -495.0966065673588332 7.14e-07 1.52e-05 3.70e-04 1.74e-04 0.8 - 10 -495.0966075504828154 -9.83e-07 8.93e-06 2.16e-04 3.55e-05 0.8 - 11 -495.0966074272699302 1.23e-07 5.52e-06 1.53e-04 8.81e-05 0.8 - 12 -495.0966075824709947 -1.55e-07 3.16e-06 6.50e-05 1.02e-05 0.8 - 13 -495.0966075743290844 8.14e-09 1.97e-06 3.69e-05 1.91e-05 0.7 + 6 -495.0965996165478487 -2.89e-06 5.10e-04 6.44e-03 5.08e-04 0.1 + 7 -495.0965573093945409 4.23e-05 3.86e-04 5.33e-03 1.86e-03 0.1 + 8 -495.0966073718951179 -5.01e-05 7.96e-05 4.79e-04 1.03e-04 0.1 + 9 -495.0966066587432692 7.13e-07 4.92e-05 3.70e-04 1.74e-04 0.1 + 10 -495.0966076414653685 -9.83e-07 2.90e-05 2.16e-04 3.55e-05 0.1 + 11 -495.0966075182388408 1.23e-07 1.79e-05 1.53e-04 8.81e-05 0.1 + 12 -495.0966076736312402 -1.55e-07 1.02e-05 6.50e-05 1.02e-05 0.1 + 13 -495.0966076656732753 7.96e-09 6.40e-06 3.69e-05 1.91e-05 0.1 **** Energy Check signals convergence **** ***************************************************** @@ -4320,43 +4485,43 @@ Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Tim TOTAL SCF ENERGY ---------------- -Total Energy : -495.09660758641536 Eh -13472.26361 eV +Total Energy : -495.09660767777683 Eh -13472.26361 eV Components: -Nuclear Repulsion : 487.42147583705736 Eh 13263.41266 eV -Electronic Energy : -982.51808342347272 Eh -26735.67627 eV -One Electron Energy: -1640.88983135676654 Eh -44650.88232 eV -Two Electron Energy: 658.37174793329382 Eh 17915.20605 eV +Nuclear Repulsion : 487.42153556019133 Eh 13263.41428 eV +Electronic Energy : -982.51814323796816 Eh -26735.67789 eV +One Electron Energy: -1640.88994937286316 Eh -44650.88553 eV +Two Electron Energy: 658.37180613489500 Eh 17915.20764 eV Virial components: -Potential Energy : -985.74468505255027 Eh -26823.47656 eV -Kinetic Energy : 490.64807746613485 Eh 13351.21295 eV -Virial Ratio : 2.00906664129462 +Potential Energy : -985.74469064255118 Eh -26823.47671 eV +Kinetic Energy : 490.64808296477435 Eh 13351.21310 eV +Virial Ratio : 2.00906663017233 DFT components: -N(Alpha) : 36.000007727534 electrons -N(Beta) : 36.000007727534 electrons -N(Total) : 72.000015455069 electrons -E(X) : -62.851856025237 Eh -E(C) : -2.432759723319 Eh -E(XC) : -65.284615748555 Eh +N(Alpha) : 36.000007729017 electrons +N(Beta) : 36.000007729017 electrons +N(Total) : 72.000015458034 electrons +E(X) : -62.851857350342 Eh +E(C) : -2.432759842884 Eh +E(XC) : -65.284617193227 Eh --------------- SCF CONVERGENCE --------------- - Last Energy change ... -8.1419e-09 Tolerance : 1.0000e-08 - Last MAX-Density change ... 3.6927e-05 Tolerance : 1.0000e-07 - Last RMS-Density change ... 1.9720e-06 Tolerance : 5.0000e-09 - Last DIIS Error ... 1.2394e-03 Tolerance : 5.0000e-07 - Last Orbital Gradient ... 1.9088e-05 Tolerance : 1.0000e-05 - Last Orbital Rotation ... 4.4321e-05 Tolerance : 1.0000e-05 + Last Energy change ... -7.9580e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 3.6921e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 6.3966e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.2393e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.9090e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.4324e-05 Tolerance : 1.0000e-05 -Total SCF time: 0 days 0 hours 0 min 11 sec -Finished LeanSCF after 11.8 sec +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.4 sec -Maximum memory used throughout the entire LEANSCF-calculation: 18.0 MB +Maximum memory used throughout the entire LEANSCF-calculation: 10.0 MB ------------------------------------------------------------------------------- @@ -4365,98 +4530,104 @@ Maximum memory used throughout the entire LEANSCF-calculation: 18.0 MB DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- -Dispersion correction -0.016876803 +Dispersion correction -0.016876805 ------------------------- ---------------- ------------------------- -------------------- -FINAL SINGLE POINT ENERGY -495.113484389764 +FINAL SINGLE POINT ENERGY -495.113484482380 ------------------------- -------------------- + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) -HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) -Split-RIJ-J gradient (SHARK) ... done ( 1.1 sec) -XC gradient ... done ( 4.9 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- - 1 O : -0.000387794 -0.000079095 -0.000003277 + 1 O : -0.000387794 -0.000079095 -0.000003278 2 C : -0.000271186 -0.000073077 -0.000000238 3 C : -0.000128458 -0.000359338 0.000031331 - 4 C : 0.000109411 -0.000340331 0.000036203 + 4 C : 0.000109411 -0.000340332 0.000036204 5 C : 0.000273572 -0.000037769 0.000010214 - 6 C : 0.000389945 0.000006046 0.000008384 + 6 C : 0.000389945 0.000006046 0.000008383 7 O : 0.000323925 0.000123667 -0.000014804 - 8 C : 0.000078088 0.000245038 -0.000019145 - 9 C : -0.000222402 0.000203830 -0.000021520 + 8 C : 0.000078087 0.000245038 -0.000019145 + 9 C : -0.000222402 0.000203831 -0.000021520 10 O : -0.000211172 0.000330404 -0.000037260 11 H : -0.000076392 -0.000002706 -0.000001822 12 H : -0.000046480 -0.000114264 0.000009991 13 H : 0.000040222 -0.000122308 0.000012824 14 H : 0.000111843 -0.000001885 -0.000000756 15 H : 0.000052756 0.000120257 -0.000011607 - 16 H : -0.000035878 0.000101532 0.000001483 - -Difference to translation invariance: - : -0.0000000000 -0.0000000000 0.0000000000 - -Difference to rotation invariance: - : 0.0000000000 0.0000000000 0.0000000000 - -Norm of the Dispersion gradient ... 0.0011192620 -RMS gradient ... 0.0001615516 -MAX gradient ... 0.0003899450 - ------------------- -CARTESIAN GRADIENT ------------------- - - 1 O : -0.003577566 -0.006869946 0.001107067 - 2 C : 0.001773249 0.002944726 -0.000004872 - 3 C : 0.001413529 -0.004730843 0.000586633 - 4 C : -0.001198687 0.003097167 -0.001665841 - 5 C : 0.003552014 -0.005726537 -0.005026010 - 6 C : -0.000377908 0.010247785 0.019637502 - 7 O : 0.000356535 -0.003569712 -0.007008643 - 8 C : -0.002074076 -0.004197199 -0.000828824 - 9 C : 0.005883934 0.006825236 0.002372480 - 10 O : -0.008228371 -0.001234405 -0.003328312 - 11 H : 0.001904933 0.004799440 -0.001521634 - 12 H : -0.001082517 0.000894717 0.000454896 - 13 H : 0.000523104 0.000181631 -0.000031822 - 14 H : -0.001267949 -0.002989790 -0.006745574 - 15 H : -0.000729736 0.000641232 -0.000328466 - 16 H : 0.003129512 -0.000313503 0.002331419 + 16 H : -0.000035878 0.000101531 0.000001484 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: - : 0.0000179997 -0.0001085589 0.0001191635 + : 0.0000000000 -0.0000000000 -0.0000000000 -Norm of the Cartesian gradient ... 0.0320726886 -RMS gradient ... 0.0046292939 -MAX gradient ... 0.0196375025 +Norm of the Dispersion gradient ... 0.0011192628 +RMS gradient ... 0.0001615517 +MAX gradient ... 0.0003899453 + +------------------ +CARTESIAN GRADIENT +------------------ + + 1 O : -0.003576183 -0.006870905 0.001106438 + 2 C : 0.001772005 0.002943894 -0.000004437 + 3 C : 0.001413661 -0.004731665 0.000586650 + 4 C : -0.001199168 0.003097501 -0.001665802 + 5 C : 0.003553087 -0.005727758 -0.005025471 + 6 C : -0.000378101 0.010248847 0.019636200 + 7 O : 0.000356189 -0.003570715 -0.007008080 + 8 C : -0.002076015 -0.004196679 -0.000829091 + 9 C : 0.005884686 0.006828110 0.002372442 + 10 O : -0.008227418 -0.001235478 -0.003328451 + 11 H : 0.001904610 0.004800102 -0.001521265 + 12 H : -0.001082377 0.000895030 0.000454897 + 13 H : 0.000523093 0.000181541 -0.000031785 + 14 H : -0.001267910 -0.002989739 -0.006745283 + 15 H : -0.000729729 0.000641369 -0.000328462 + 16 H : 0.003129571 -0.000313455 0.002331501 + +Difference to translation invariance: + : 0.0000000000 -0.0000000000 0.0000000000 + +Difference to rotation invariance: + : 0.0000180010 -0.0001085548 0.0001191711 + +Norm of the Cartesian gradient ... 0.0320731647 +RMS gradient ... 0.0046293626 +MAX gradient ... 0.0196361996 ------- TIMINGS ------- -Total SCF gradient time .... 6.296 sec +Total SCF gradient time .... 0.426 sec -Densities .... 0.000 sec ( 0.0%) -One electron gradient .... 0.213 sec ( 3.4%) -RI-J Coulomb gradient .... 1.129 sec ( 17.9%) -XC gradient .... 4.923 sec ( 78.2%) +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.024 sec ( 5.5%) +RI-J Coulomb gradient .... 0.107 sec ( 25.2%) +XC gradient .... 0.263 sec ( 61.8%) -Maximum memory used throughout the entire SCFGRAD-calculation: 31.7 MB +Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ @@ -4472,40 +4643,40 @@ Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 71 -Current Energy .... -495.113484390 Eh -Current gradient norm .... 0.032072689 Eh/bohr +Current Energy .... -495.113484482 Eh +Current gradient norm .... 0.032073165 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done -Last element of RFO vector .... 0.968589523 +Last element of RFO vector .... 0.968585611 Lowest eigenvalues of augmented Hessian: - -0.004184870 0.010690627 0.014060211 0.022234646 0.023017029 -Length of the computed step .... 0.256729092 -The final length of the internal step .... 0.256729092 + -0.004184997 0.010690881 0.014060214 0.022234717 0.023017009 +Length of the computed step .... 0.256745860 +The final length of the internal step .... 0.256745860 Converting the step to Cartesian space: - Initial RMS(Int)= 0.0304681378 + Initial RMS(Int)= 0.0304701277 Transforming coordinates: - Iter 0: RMS(Cart)= 0.0504994118 RMS(Int)= 1.8176043443 - Iter 5: RMS(Cart)= 0.0000001321 RMS(Int)= 0.0000000916 + Iter 0: RMS(Cart)= 0.0505054211 RMS(Int)= 1.8176041702 + Iter 5: RMS(Cart)= 0.0000001322 RMS(Int)= 0.0000000916 done Storing new coordinates .... done -The predicted energy change is .... -0.002230347 -Previously predicted energy change .... -0.002490369 -Actually observed energy change .... -0.000783066 -Ratio of predicted to observed change .... 0.314437800 +The predicted energy change is .... -0.002230433 +Previously predicted energy change .... -0.002490003 +Actually observed energy change .... -0.000783168 +Ratio of predicted to observed change .... 0.314524873 New trust radius .... 0.466666667 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- - Energy change -0.0007830661 0.0000050000 NO - RMS gradient 0.0024001139 0.0001000000 NO - MAX gradient 0.0071165593 0.0003000000 NO - RMS step 0.0304681378 0.0020000000 NO - MAX step 0.1030370550 0.0040000000 NO + Energy change -0.0007831678 0.0000050000 NO + RMS gradient 0.0024000984 0.0001000000 NO + MAX gradient 0.0071161144 0.0003000000 NO + RMS step 0.0304701277 0.0020000000 NO + MAX step 0.1030298184 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0092 Max(Angles) 2.85 @@ -4521,32 +4692,32 @@ The optimization has not yet converged - more geometry cycles are needed Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- - 1. B(C 1,O 0) 1.3539 0.001826 0.0021 1.3560 + 1. B(C 1,O 0) 1.3539 0.001825 0.0021 1.3560 2. B(C 2,C 1) 1.4069 0.001880 -0.0047 1.4022 3. B(C 3,C 2) 1.3998 0.000133 -0.0022 1.3976 4. B(C 4,C 3) 1.4069 -0.001162 0.0012 1.4081 5. B(C 5,C 4) 1.4744 -0.000846 0.0002 1.4747 - 6. B(O 6,C 5) 1.2208 -0.001889 0.0057 1.2266 - 7. B(C 7,C 4) 1.4177 0.001359 -0.0041 1.4136 - 8. B(C 8,C 7) 1.3860 -0.001544 0.0017 1.3876 - 9. B(C 8,C 1) 1.4289 0.000909 -0.0052 1.4238 - 10. B(O 9,C 8) 1.3781 0.002354 -0.0008 1.3774 - 11. B(H 10,O 0) 0.9878 0.004086 -0.0040 0.9838 + 6. B(O 6,C 5) 1.2208 -0.001891 0.0057 1.2266 + 7. B(C 7,C 4) 1.4177 0.001360 -0.0041 1.4136 + 8. B(C 8,C 7) 1.3860 -0.001546 0.0017 1.3877 + 9. B(C 8,C 1) 1.4289 0.000911 -0.0052 1.4238 + 10. B(O 9,C 8) 1.3781 0.002352 -0.0008 1.3774 + 11. B(H 10,O 0) 0.9878 0.004087 -0.0040 0.9838 12. B(H 11,C 2) 1.0988 -0.000262 0.0006 1.0994 13. B(H 12,C 3) 1.1024 0.000159 -0.0011 1.1013 14. B(H 13,C 5) 1.1390 0.002061 -0.0092 1.1298 15. B(H 14,C 7) 1.1033 0.000276 -0.0017 1.1016 16. B(H 15,O 9) 0.9771 0.001683 -0.0006 0.9765 17. A(C 1,O 0,H 10) 104.45 -0.006247 2.85 107.30 - 18. A(O 0,C 1,C 2) 120.90 -0.000058 0.57 121.47 + 18. A(O 0,C 1,C 2) 120.90 -0.000059 0.57 121.47 19. A(C 2,C 1,C 8) 120.20 0.001496 -0.48 119.72 - 20. A(O 0,C 1,C 8) 118.89 -0.001438 -0.08 118.82 + 20. A(O 0,C 1,C 8) 118.89 -0.001437 -0.08 118.82 21. A(C 1,C 2,C 3) 119.18 -0.001595 0.47 119.65 22. A(C 3,C 2,H 11) 122.92 0.002193 -0.63 122.29 23. A(C 1,C 2,H 11) 117.89 -0.000598 0.16 118.05 24. A(C 2,C 3,C 4) 121.01 0.001047 -0.32 120.69 25. A(C 4,C 3,H 12) 118.74 -0.001076 0.30 119.04 - 26. A(C 2,C 3,H 12) 120.25 0.000027 0.02 120.27 + 26. A(C 2,C 3,H 12) 120.25 0.000026 0.02 120.27 27. A(C 5,C 4,C 7) 119.63 0.000319 -0.09 119.55 28. A(C 3,C 4,C 7) 119.54 -0.000787 0.24 119.78 29. A(C 3,C 4,C 5) 120.83 0.000469 -0.16 120.67 @@ -4558,13 +4729,13 @@ The optimization has not yet converged - more geometry cycles are needed 35. A(C 4,C 7,C 8) 120.19 0.001755 -0.54 119.65 36. A(C 7,C 8,O 9) 126.82 0.004457 -1.12 125.70 37. A(C 1,C 8,O 9) 113.28 -0.002542 0.47 113.75 - 38. A(C 1,C 8,C 7) 119.87 -0.001920 0.64 120.51 - 39. A(C 8,O 9,H 15) 107.69 -0.005928 2.36 110.06 - 40. D(C 2,C 1,O 0,H 10) -178.88 0.000999 -1.61 -180.49 + 38. A(C 1,C 8,C 7) 119.87 -0.001921 0.64 120.51 + 39. A(C 8,O 9,H 15) 107.69 -0.005928 2.37 110.06 + 40. D(C 2,C 1,O 0,H 10) -178.88 0.000998 -1.61 -180.49 41. D(C 8,C 1,O 0,H 10) 1.17 0.000890 -1.09 0.09 42. D(H 11,C 2,C 1,C 8) 178.97 -0.000314 0.73 179.70 43. D(C 3,C 2,C 1,O 0) 179.57 -0.000456 1.57 181.14 - 44. D(H 11,C 2,C 1,O 0) -0.98 -0.000422 1.27 0.30 + 44. D(H 11,C 2,C 1,O 0) -0.98 -0.000423 1.27 0.30 45. D(C 3,C 2,C 1,C 8) -0.48 -0.000348 1.02 0.54 46. D(C 4,C 3,C 2,C 1) 0.29 0.000313 -0.49 -0.20 47. D(H 12,C 3,C 2,H 11) 0.33 -0.000010 0.19 0.53 @@ -4574,9 +4745,9 @@ The optimization has not yet converged - more geometry cycles are needed 51. D(C 5,C 4,C 3,H 12) 0.35 -0.000094 -0.17 0.19 52. D(C 7,C 4,C 3,H 12) -179.86 0.000038 -0.40 -180.26 53. D(C 5,C 4,C 3,C 2) 179.83 -0.000390 0.19 180.03 - 54. D(H 13,C 5,C 4,C 7) -174.34 0.006650 -5.48 -179.83 + 54. D(H 13,C 5,C 4,C 7) -174.34 0.006650 -5.49 -179.83 55. D(H 13,C 5,C 4,C 3) 5.44 0.006780 -5.71 -0.27 - 56. D(O 6,C 5,C 4,C 7) -4.96 -0.007117 5.90 0.95 + 56. D(O 6,C 5,C 4,C 7) -4.95 -0.007116 5.90 0.95 57. D(O 6,C 5,C 4,C 3) 174.83 -0.006987 5.68 180.50 58. D(H 14,C 7,C 4,C 5) 0.68 0.000273 -0.17 0.50 59. D(H 14,C 7,C 4,C 3) -179.11 0.000142 0.05 -179.06 @@ -4584,30 +4755,30 @@ The optimization has not yet converged - more geometry cycles are needed 61. D(C 8,C 7,C 4,C 3) 0.69 0.000251 -0.01 0.68 62. D(O 9,C 8,C 7,H 14) 0.91 0.000107 0.84 1.75 63. D(O 9,C 8,C 7,C 4) -178.88 -0.000009 0.90 -177.98 - 64. D(C 1,C 8,C 7,H 14) 178.90 -0.000154 0.48 179.39 - 65. D(C 1,C 8,C 7,C 4) -0.89 -0.000271 0.54 -0.34 + 64. D(C 1,C 8,C 7,H 14) 178.90 -0.000155 0.48 179.39 + 65. D(C 1,C 8,C 7,C 4) -0.89 -0.000271 0.55 -0.34 66. D(O 9,C 8,C 1,C 2) 179.04 0.000231 -1.36 177.68 67. D(O 9,C 8,C 1,O 0) -1.01 0.000338 -1.92 -2.93 68. D(C 7,C 8,C 1,C 2) 0.79 0.000324 -1.05 -0.26 - 69. D(C 7,C 8,C 1,O 0) -179.26 0.000430 -1.61 -180.87 + 69. D(C 7,C 8,C 1,O 0) -179.26 0.000431 -1.61 -180.87 70. D(H 15,O 9,C 8,C 1) 163.33 -0.001181 4.69 168.02 71. D(H 15,O 9,C 8,C 7) -18.57 -0.001428 4.36 -14.21 ---------------------------------------------------------------------------- Geometry step timings: -Preparation and reading OPT file: 0.000 s ( 1.277 %) -Internal coordinates : 0.000 s ( 1.703 %) -B/P matrices and projection : 0.001 s (28.173 %) -Hessian update/contruction : 0.000 s (12.384 %) -Making the step : 0.001 s (22.794 %) -Converting the step to Cartesian: 0.000 s ( 3.676 %) -Storing new data : 0.000 s ( 2.012 %) -Checking convergence : 0.000 s ( 2.980 %) -Final printing : 0.001 s (25.000 %) -Total time : 0.003 s +Preparation and reading OPT file: 0.000 s ( 0.865 %) +Internal coordinates : 0.000 s ( 0.998 %) +B/P matrices and projection : 0.001 s (29.570 %) +Hessian update/contruction : 0.000 s ( 8.807 %) +Making the step : 0.000 s ( 9.051 %) +Converting the step to Cartesian: 0.000 s ( 0.865 %) +Storing new data : 0.000 s ( 0.333 %) +Checking convergence : 0.000 s ( 0.399 %) +Final printing : 0.002 s (49.046 %) +Total time : 0.005 s -Time for energy+gradient : 19.219 s -Time for complete geometry iter : 19.249 s +Time for energy+gradient : 4.299 s +Time for complete geometry iter : 4.934 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 8 * @@ -4615,84 +4786,90 @@ Time for complete geometry iter : 19.249 s --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- - O -2.900928 -0.506030 0.022744 - C -1.547706 -0.419971 0.009559 - C -0.740596 -1.562477 0.106529 - C 0.650463 -1.427774 0.113095 - C 1.249813 -0.157058 0.019285 - C 2.717656 -0.015328 0.025655 - O 3.319093 1.051424 -0.043601 - C 0.438696 0.995323 -0.091598 - C -0.942816 0.864866 -0.092725 - O -1.847201 1.894235 -0.232779 - H -3.253064 0.409907 -0.047990 - H -1.236428 -2.540165 0.189447 - H 1.294081 -2.317736 0.194726 - H 3.266733 -0.998721 0.114759 - H 0.931513 1.976581 -0.179404 - H -1.399310 2.752926 -0.107701 + O -2.900930 -0.506028 0.022746 + C -1.547706 -0.419972 0.009558 + C -0.740596 -1.562476 0.106526 + C 0.650463 -1.427774 0.113092 + C 1.249814 -0.157059 0.019284 + C 2.717657 -0.015329 0.025655 + O 3.319092 1.051425 -0.043598 + C 0.438697 0.995323 -0.091598 + C -0.942815 0.864866 -0.092726 + O -1.847199 1.894235 -0.232782 + H -3.253070 0.409905 -0.047977 + H -1.236428 -2.540166 0.189444 + H 1.294081 -2.317737 0.194723 + H 3.266735 -0.998720 0.114765 + H 0.931515 1.976579 -0.179403 + H -1.399312 2.752929 -0.107709 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z - 0 O 8.0000 0 15.999 -5.481960 -0.956257 0.042980 - 1 C 6.0000 0 12.011 -2.924740 -0.793631 0.018065 - 2 C 6.0000 0 12.011 -1.399524 -2.952653 0.201310 - 3 C 6.0000 0 12.011 1.229197 -2.698101 0.213718 - 4 C 6.0000 0 12.011 2.361804 -0.296796 0.036443 - 5 C 6.0000 0 12.011 5.135626 -0.028966 0.048482 - 6 O 8.0000 0 15.999 6.272176 1.986903 -0.082395 - 7 C 6.0000 0 12.011 0.829015 1.880888 -0.173094 - 8 C 6.0000 0 12.011 -1.781663 1.634360 -0.175225 - 9 O 8.0000 0 15.999 -3.490703 3.579585 -0.439889 - 10 H 1.0000 0 1.008 -6.147401 0.774613 -0.090688 - 11 H 1.0000 0 1.008 -2.336510 -4.800217 0.358002 - 12 H 1.0000 0 1.008 2.445459 -4.379887 0.367980 - 13 H 1.0000 0 1.008 6.173230 -1.887309 0.216864 - 14 H 1.0000 0 1.008 1.760304 3.735196 -0.339025 - 15 H 1.0000 0 1.008 -2.644312 5.202276 -0.203526 + 0 O 8.0000 0 15.999 -5.481963 -0.956255 0.042985 + 1 C 6.0000 0 12.011 -2.924741 -0.793631 0.018062 + 2 C 6.0000 0 12.011 -1.399524 -2.952652 0.201305 + 3 C 6.0000 0 12.011 1.229197 -2.698102 0.213713 + 4 C 6.0000 0 12.011 2.361806 -0.296798 0.036442 + 5 C 6.0000 0 12.011 5.135628 -0.028968 0.048482 + 6 O 8.0000 0 15.999 6.272175 1.986906 -0.082388 + 7 C 6.0000 0 12.011 0.829018 1.880887 -0.173096 + 8 C 6.0000 0 12.011 -1.781662 1.634359 -0.175228 + 9 O 8.0000 0 15.999 -3.490700 3.579586 -0.439894 + 10 H 1.0000 0 1.008 -6.147412 0.774608 -0.090663 + 11 H 1.0000 0 1.008 -2.336510 -4.800218 0.357997 + 12 H 1.0000 0 1.008 2.445458 -4.379888 0.367973 + 13 H 1.0000 0 1.008 6.173235 -1.887307 0.216875 + 14 H 1.0000 0 1.008 1.760309 3.735194 -0.339023 + 15 H 1.0000 0 1.008 -2.644316 5.202282 -0.203541 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 1.356020130400 0.00000000 0.00000000 - C 2 1 0 1.402193719913 121.46883019 0.00000000 - C 3 2 1 1.397581358776 119.65070080 181.13634178 - C 4 3 2 1.408097749940 120.68548061 359.80710569 - C 5 4 3 1.474683521057 120.67147199 180.02660733 - O 6 5 4 1.226573108563 124.84833618 180.47174136 - C 5 4 3 1.413572713092 119.78030776 359.58288664 - C 8 5 4 1.387657802068 119.64913176 0.68121796 - O 9 8 5 1.377362333150 125.69856140 182.00727532 - H 1 2 3 0.983841407975 107.30140263 179.49980721 - H 3 2 1 1.099363368414 118.04905282 0.29394731 - H 4 3 2 1.101336378184 120.27388499 179.64467626 - H 6 5 4 1.129816889118 113.60447863 359.76084825 - H 8 5 4 1.101564828173 118.40721426 180.93908274 - H 10 9 8 0.976525103792 110.05890998 345.80296201 + C 1 0 0 1.356021201376 0.00000000 0.00000000 + C 2 1 0 1.402193178544 121.46890466 0.00000000 + C 3 2 1 1.397581687966 119.65074985 181.13649986 + C 4 3 2 1.408097546751 120.68548755 359.80715940 + C 5 4 3 1.474683662115 120.67149779 180.02653955 + O 6 5 4 1.226574410501 124.84821832 180.47187896 + C 5 4 3 1.413572654629 119.78029536 359.58278393 + C 8 5 4 1.387658508139 119.64911653 0.68127462 + O 9 8 5 1.377362621867 125.69851118 182.00732643 + H 1 2 3 0.983838801903 107.30181169 179.49916281 + H 3 2 1 1.099364048795 118.04903822 0.29409680 + H 4 3 2 1.101336240059 120.27387754 179.64467896 + H 6 5 4 1.129816230420 113.60458610 359.76048354 + H 8 5 4 1.101564433845 118.40715173 180.93907071 + H 10 9 8 0.976524944161 110.05926508 345.80324600 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 2.562506678539 0.00000000 0.00000000 - C 2 1 0 2.649762117340 121.46883019 0.00000000 - C 3 2 1 2.641046017961 119.65070080 181.13634178 - C 4 3 2 2.660919117178 120.68548061 359.80710569 - C 5 4 3 2.786747989004 120.67147199 180.02660733 - O 6 5 4 2.317887258417 124.84833618 180.47174136 - C 5 4 3 2.671265298129 119.78030776 359.58288664 - C 8 5 4 2.622293213507 119.64913176 0.68121796 - O 9 8 5 2.602837596832 125.69856140 182.00727532 - H 1 2 3 1.859190820284 107.30140263 179.49980721 - H 3 2 1 2.077495687967 118.04905282 0.29394731 - H 4 3 2 2.081224136092 120.27388499 179.64467626 - H 6 5 4 2.135044501911 113.60447863 359.76084825 - H 8 5 4 2.081655844007 118.40721426 180.93908274 - H 10 9 8 1.845365009066 110.05890998 345.80296201 + C 1 0 0 2.562508702391 0.00000000 0.00000000 + C 2 1 0 2.649761094301 121.46890466 0.00000000 + C 3 2 1 2.641046640039 119.65074985 181.13649986 + C 4 3 2 2.660918733206 120.68548755 359.80715940 + C 5 4 3 2.786748255566 120.67149779 180.02653955 + O 6 5 4 2.317889718723 124.84821832 180.47187896 + C 5 4 3 2.671265187649 119.78029536 359.58278393 + C 8 5 4 2.622294547788 119.64911653 0.68127462 + O 9 8 5 2.602838142429 125.69851118 182.00732643 + H 1 2 3 1.859185895522 107.30181169 179.49916281 + H 3 2 1 2.077496973701 118.04903822 0.29409680 + H 4 3 2 2.081223875075 120.27387754 179.64467896 + H 6 5 4 2.135043257153 113.60458610 359.76048354 + H 8 5 4 2.081655098836 118.40715173 180.93907071 + H 10 9 8 1.845364707408 110.05926508 345.80324600 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - @@ -4765,15 +4942,15 @@ Checking whether 4 symmetric matrices of dimension 170 fit in memory MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) -Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.698504784360 Eh +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.698395639311 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.266e-04 -Time for diagonalization ... 0.003 sec +Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec -Total time needed ... 0.005 sec +Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION @@ -4794,39 +4971,51 @@ Total number of grid points ... 79624 Total number of batches ... 1254 Average number of points per batch ... 63 Average number of grid points per atom ... 4976 -Grids setup in 0.7 sec +Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) -SHARK setup successfully completed in 0.8 seconds +SHARK setup successfully completed in 0.3 seconds -Maximum memory used throughout the entire STARTUP-calculation: 33.2 MB +Maximum memory used throughout the entire STARTUP-calculation: 21.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** -Finished Guess after 0.1 sec -Maximum memory used throughout the entire GUESS-calculation: 11.9 MB +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 9.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** - 1 -495.0910536517069431 0.00e+00 4.12e-04 1.12e-02 3.78e-02 0.700 1.0 - 2 -495.0931299364845017 -2.08e-03 3.72e-04 9.98e-03 2.91e-02 0.700 0.9 + 1 -495.0910528620544255 0.00e+00 1.34e-03 1.12e-02 3.78e-02 0.700 0.1 + 2 -495.0931293559899586 -2.08e-03 1.21e-03 9.98e-03 2.91e-02 0.700 0.1 ***Turning on AO-DIIS*** - 3 -495.0947160129472877 -1.59e-03 2.81e-04 7.26e-03 2.10e-02 0.700 0.9 - 4 -495.0958326910821370 -1.12e-03 6.89e-04 1.73e-02 1.49e-02 0.000 0.9 + 3 -495.0947155899851850 -1.59e-03 9.14e-04 7.26e-03 2.10e-02 0.700 0.1 + 4 -495.0958323781853778 -1.12e-03 2.24e-03 1.73e-02 1.49e-02 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- - 5 -495.0984422811663990 -2.61e-03 5.07e-05 1.73e-03 1.10e-03 0.9 + 5 -495.0984422274111694 -2.61e-03 1.65e-04 1.73e-03 1.10e-03 0.1 *** Restarting incremental Fock matrix formation *** - 6 -495.0984427813684761 -5.00e-07 1.32e-04 5.59e-03 5.97e-04 1.1 - 7 -495.0984097715578400 3.30e-05 1.02e-04 4.64e-03 2.07e-03 0.9 - 8 -495.0984476730247934 -3.79e-05 1.69e-05 3.30e-04 7.28e-05 0.9 - 9 -495.0984472642210221 4.09e-07 1.09e-05 2.27e-04 1.48e-04 0.8 - 10 -495.0984477956254750 -5.31e-07 6.52e-06 1.73e-04 3.32e-05 0.8 - 11 -495.0984477230196035 7.26e-08 4.23e-06 1.07e-04 6.46e-05 0.8 - 12 -495.0984478152112160 -9.22e-08 2.03e-06 4.08e-05 7.50e-06 0.8 - 13 -495.0984478108883877 4.32e-09 1.35e-06 2.81e-05 1.91e-05 0.7 + 6 -495.0984427277592204 -5.00e-07 4.30e-04 5.59e-03 5.97e-04 0.1 + 7 -495.0984097134542026 3.30e-05 3.33e-04 4.64e-03 2.07e-03 0.1 + 8 -495.0984476201740563 -3.79e-05 5.50e-05 3.30e-04 7.28e-05 0.1 + 9 -495.0984472113358379 4.09e-07 3.54e-05 2.27e-04 1.48e-04 0.1 + 10 -495.0984477428927448 -5.32e-07 2.12e-05 1.73e-04 3.32e-05 0.1 + 11 -495.0984476702259371 7.27e-08 1.37e-05 1.07e-04 6.46e-05 0.1 + 12 -495.0984477624167539 -9.22e-08 6.62e-06 4.08e-05 7.50e-06 0.1 + 13 -495.0984477578500673 4.57e-09 4.39e-06 2.81e-05 1.91e-05 0.1 **** Energy Check signals convergence **** ***************************************************** @@ -4840,43 +5029,43 @@ Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Tim TOTAL SCF ENERGY ---------------- -Total Energy : -495.09844781668664 Eh -13472.31368 eV +Total Energy : -495.09844776376315 Eh -13472.31368 eV Components: -Nuclear Repulsion : 487.69850478435967 Eh 13270.95100 eV -Electronic Energy : -982.79695260104631 Eh -26743.26468 eV -One Electron Energy: -1641.51966360702454 Eh -44668.02093 eV -Two Electron Energy: 658.72271100597823 Eh 17924.75624 eV +Nuclear Repulsion : 487.69839563931077 Eh 13270.94803 eV +Electronic Energy : -982.79684340307392 Eh -26743.26171 eV +One Electron Energy: -1641.51945470945725 Eh -44668.01524 eV +Two Electron Energy: 658.72261130638333 Eh 17924.75353 eV Virial components: -Potential Energy : -985.75016045229211 Eh -26823.62555 eV -Kinetic Energy : 490.65171263560546 Eh 13351.31187 eV -Virial Ratio : 2.00906291584553 +Potential Energy : -985.75015307630599 Eh -26823.62535 eV +Kinetic Energy : 490.65170531254284 Eh 13351.31167 eV +Virial Ratio : 2.00906293079811 DFT components: -N(Alpha) : 36.000010605239 electrons -N(Beta) : 36.000010605239 electrons -N(Total) : 72.000021210479 electrons -E(X) : -62.857482085569 Eh -E(C) : -2.432757269869 Eh -E(XC) : -65.290239355438 Eh +N(Alpha) : 36.000010605138 electrons +N(Beta) : 36.000010605138 electrons +N(Total) : 72.000021210276 electrons +E(X) : -62.857481050729 Eh +E(C) : -2.432757105797 Eh +E(XC) : -65.290238156526 Eh --------------- SCF CONVERGENCE --------------- - Last Energy change ... -4.3228e-09 Tolerance : 1.0000e-08 - Last MAX-Density change ... 2.8132e-05 Tolerance : 1.0000e-07 - Last RMS-Density change ... 1.3505e-06 Tolerance : 5.0000e-09 - Last DIIS Error ... 1.1005e-03 Tolerance : 5.0000e-07 - Last Orbital Gradient ... 1.9101e-05 Tolerance : 1.0000e-05 - Last Orbital Rotation ... 4.0102e-05 Tolerance : 1.0000e-05 + Last Energy change ... -4.5667e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.8134e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 4.3915e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.1006e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.9103e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 4.0105e-05 Tolerance : 1.0000e-05 -Total SCF time: 0 days 0 hours 0 min 12 sec -Finished LeanSCF after 12.3 sec +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.4 sec -Maximum memory used throughout the entire LEANSCF-calculation: 18.0 MB +Maximum memory used throughout the entire LEANSCF-calculation: 10.1 MB ------------------------------------------------------------------------------- @@ -4885,39 +5074,45 @@ Maximum memory used throughout the entire LEANSCF-calculation: 18.0 MB DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- -Dispersion correction -0.016884149 +Dispersion correction -0.016884145 ------------------------- ---------------- ------------------------- -------------------- -FINAL SINGLE POINT ENERGY -495.115331965574 +FINAL SINGLE POINT ENERGY -495.115331908488 ------------------------- -------------------- + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) -HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) -Split-RIJ-J gradient (SHARK) ... done ( 1.1 sec) -XC gradient ... done ( 4.8 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- DISPERSION GRADIENT ------------------- - 1 O : -0.000389241 -0.000079318 0.000006496 - 2 C : -0.000271313 -0.000073361 0.000002857 + 1 O : -0.000389241 -0.000079319 0.000006497 + 2 C : -0.000271313 -0.000073362 0.000002857 3 C : -0.000128143 -0.000358158 0.000027753 4 C : 0.000107586 -0.000341665 0.000028493 - 5 C : 0.000272255 -0.000038486 0.000006368 - 6 C : 0.000390854 0.000005826 0.000004778 - 7 O : 0.000322127 0.000127186 -0.000004788 - 8 C : 0.000079499 0.000243409 -0.000021835 + 5 C : 0.000272254 -0.000038486 0.000006368 + 6 C : 0.000390853 0.000005826 0.000004779 + 7 O : 0.000322126 0.000127186 -0.000004787 + 8 C : 0.000079500 0.000243409 -0.000021835 9 C : -0.000221874 0.000200410 -0.000020477 - 10 O : -0.000210337 0.000331910 -0.000038021 - 11 H : -0.000076820 -0.000001156 0.000000180 + 10 O : -0.000210336 0.000331910 -0.000038021 + 11 H : -0.000076820 -0.000001155 0.000000180 12 H : -0.000046149 -0.000114594 0.000008965 13 H : 0.000040121 -0.000122885 0.000010387 14 H : 0.000112038 -0.000001862 0.000001810 @@ -4925,58 +5120,58 @@ DISPERSION GRADIENT 16 H : -0.000034613 0.000103178 -0.000002093 Difference to translation invariance: - : -0.0000000000 -0.0000000000 -0.0000000000 + : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: - : -0.0000000000 -0.0000000000 0.0000000000 + : -0.0000000000 0.0000000000 0.0000000000 -Norm of the Dispersion gradient ... 0.0011186484 -RMS gradient ... 0.0001614630 -MAX gradient ... 0.0003908536 +Norm of the Dispersion gradient ... 0.0011186481 +RMS gradient ... 0.0001614629 +MAX gradient ... 0.0003908534 ------------------ CARTESIAN GRADIENT ------------------ - 1 O : -0.003218386 0.001340158 0.000742258 - 2 C : 0.007094864 -0.003218816 -0.000743631 - 3 C : 0.002798655 0.001494695 -0.000908729 - 4 C : -0.001917873 0.000566972 0.000033473 - 5 C : -0.000649510 0.000218047 0.000470708 - 6 C : -0.000962784 -0.005728011 -0.001044671 - 7 O : 0.002140147 0.005027132 0.000208452 - 8 C : 0.000287930 -0.001294067 -0.000502116 - 9 C : 0.002513601 -0.004466355 0.003525141 - 10 O : -0.002468822 0.000851083 -0.003208580 - 11 H : -0.002923787 0.001699400 -0.000175288 - 12 H : -0.000594737 0.000419108 0.000141695 - 13 H : 0.000177841 0.000460801 0.000013251 - 14 H : -0.001695052 0.000780764 0.000349308 - 15 H : -0.000570990 -0.000292427 -0.000101622 - 16 H : -0.000011100 0.002141518 0.001200353 + 1 O : -0.003219693 0.001342916 0.000741976 + 2 C : 0.007095749 -0.003220110 -0.000743796 + 3 C : 0.002798722 0.001495545 -0.000908735 + 4 C : -0.001917613 0.000567043 0.000033454 + 5 C : -0.000649628 0.000218156 0.000471050 + 6 C : -0.000963197 -0.005730086 -0.001045464 + 7 O : 0.002140824 0.005028810 0.000208675 + 8 C : 0.000288537 -0.001293691 -0.000502191 + 9 C : 0.002513234 -0.004467192 0.003525263 + 10 O : -0.002468293 0.000851628 -0.003208594 + 11 H : -0.002923778 0.001697277 -0.000174855 + 12 H : -0.000594938 0.000418732 0.000141706 + 13 H : 0.000177828 0.000460890 0.000013238 + 14 H : -0.001695137 0.000780986 0.000349615 + 15 H : -0.000570962 -0.000292687 -0.000101554 + 16 H : -0.000011654 0.002141781 0.001200212 Difference to translation invariance: - : -0.0000000000 -0.0000000000 -0.0000000000 + : -0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: - : 0.0000733688 -0.0001202450 0.0000954707 + : 0.0000733720 -0.0001202414 0.0000954693 -Norm of the Cartesian gradient ... 0.0153099920 -RMS gradient ... 0.0022098070 -MAX gradient ... 0.0070948645 +Norm of the Cartesian gradient ... 0.0153127310 +RMS gradient ... 0.0022102023 +MAX gradient ... 0.0070957494 ------- TIMINGS ------- -Total SCF gradient time .... 6.144 sec +Total SCF gradient time .... 0.423 sec -Densities .... 0.001 sec ( 0.0%) -One electron gradient .... 0.204 sec ( 3.3%) -RI-J Coulomb gradient .... 1.087 sec ( 17.7%) -XC gradient .... 4.815 sec ( 78.4%) +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.022 sec ( 5.1%) +RI-J Coulomb gradient .... 0.106 sec ( 25.1%) +XC gradient .... 0.263 sec ( 62.3%) -Maximum memory used throughout the entire SCFGRAD-calculation: 31.7 MB +Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ @@ -4992,39 +5187,39 @@ Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 71 -Current Energy .... -495.115331966 Eh -Current gradient norm .... 0.015309992 Eh/bohr +Current Energy .... -495.115331908 Eh +Current gradient norm .... 0.015312731 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.467 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done -Last element of RFO vector .... 0.996383502 +Last element of RFO vector .... 0.996383496 Lowest eigenvalues of augmented Hessian: - -0.000458876 0.010529344 0.014060227 0.021734725 0.023021008 -Length of the computed step .... 0.085278501 -The final length of the internal step .... 0.085278501 + -0.000458980 0.010529540 0.014060226 0.021734978 0.023020983 +Length of the computed step .... 0.085278577 +The final length of the internal step .... 0.085278577 Converting the step to Cartesian space: - Initial RMS(Int)= 0.0101206961 + Initial RMS(Int)= 0.0101207051 Transforming coordinates: - Iter 0: RMS(Cart)= 0.0100622178 RMS(Int)= 1.2899007847 + Iter 0: RMS(Cart)= 0.0100641474 RMS(Int)= 1.2899003364 done Storing new coordinates .... done -The predicted energy change is .... -0.000231107 -Previously predicted energy change .... -0.002230347 -Actually observed energy change .... -0.001847576 -Ratio of predicted to observed change .... 0.828380491 +The predicted energy change is .... -0.000231159 +Previously predicted energy change .... -0.002230433 +Actually observed energy change .... -0.001847426 +Ratio of predicted to observed change .... 0.828281550 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- - Energy change -0.0018475758 0.0000050000 NO - RMS gradient 0.0014589832 0.0001000000 NO - MAX gradient 0.0059420460 0.0003000000 NO - RMS step 0.0101206961 0.0020000000 NO - MAX step 0.0535912080 0.0040000000 NO + Energy change -0.0018474261 0.0000050000 NO + RMS gradient 0.0014591997 0.0001000000 NO + MAX gradient 0.0059433082 0.0003000000 NO + RMS step 0.0101207051 0.0020000000 NO + MAX step 0.0535857765 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0057 Max(Angles) 0.72 @@ -5040,24 +5235,24 @@ The optimization has not yet converged - more geometry cycles are needed Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- - 1. B(C 1,O 0) 1.3560 0.005942 -0.0057 1.3503 + 1. B(C 1,O 0) 1.3560 0.005943 -0.0057 1.3504 2. B(C 2,C 1) 1.4022 -0.001443 0.0013 1.4035 3. B(C 3,C 2) 1.3976 -0.001938 0.0016 1.3992 - 4. B(C 4,C 3) 1.4081 -0.001035 0.0008 1.4089 + 4. B(C 4,C 3) 1.4081 -0.001036 0.0008 1.4089 5. B(C 5,C 4) 1.4747 -0.000510 0.0006 1.4753 - 6. B(O 6,C 5) 1.2266 0.005409 -0.0035 1.2231 + 6. B(O 6,C 5) 1.2266 0.005410 -0.0035 1.2231 7. B(C 7,C 4) 1.4136 -0.001653 0.0015 1.4151 8. B(C 8,C 7) 1.3877 -0.001262 0.0009 1.3886 - 9. B(C 8,C 1) 1.4238 -0.002124 0.0020 1.4258 + 9. B(C 8,C 1) 1.4238 -0.002123 0.0020 1.4258 10. B(O 9,C 8) 1.3774 0.004069 -0.0037 1.3737 - 11. B(H 10,O 0) 0.9838 0.002643 -0.0032 0.9806 - 12. B(H 11,C 2) 1.0994 -0.000094 0.0001 1.0995 + 11. B(H 10,O 0) 0.9838 0.002641 -0.0032 0.9806 + 12. B(H 11,C 2) 1.0994 -0.000093 0.0001 1.0995 13. B(H 12,C 3) 1.1013 -0.000268 0.0004 1.1017 14. B(H 13,C 5) 1.1298 -0.001475 0.0023 1.1321 15. B(H 14,C 7) 1.1016 -0.000508 0.0007 1.1023 16. B(H 15,O 9) 0.9765 0.002033 -0.0025 0.9741 - 17. A(C 1,O 0,H 10) 107.30 0.003938 -0.72 106.58 - 18. A(O 0,C 1,C 2) 121.47 0.002451 -0.34 121.13 + 17. A(C 1,O 0,H 10) 107.30 0.003939 -0.72 106.58 + 18. A(O 0,C 1,C 2) 121.47 0.002452 -0.34 121.13 19. A(C 2,C 1,C 8) 119.72 -0.000196 0.05 119.76 20. A(O 0,C 1,C 8) 118.81 -0.002258 0.29 119.10 21. A(C 1,C 2,C 3) 119.65 0.000074 -0.03 119.62 @@ -5069,20 +5264,20 @@ The optimization has not yet converged - more geometry cycles are needed 27. A(C 5,C 4,C 7) 119.55 0.000406 -0.05 119.50 28. A(C 3,C 4,C 7) 119.78 -0.000230 0.02 119.80 29. A(C 3,C 4,C 5) 120.67 -0.000177 0.03 120.70 - 30. A(O 6,C 5,H 13) 121.54 0.001237 -0.17 121.37 + 30. A(O 6,C 5,H 13) 121.54 0.001238 -0.17 121.37 31. A(C 4,C 5,O 6) 124.85 -0.000107 0.10 124.94 32. A(C 4,C 5,H 13) 113.60 -0.001141 0.15 113.75 33. A(C 8,C 7,H 14) 121.94 -0.000307 0.03 121.98 34. A(C 4,C 7,H 14) 118.41 0.000492 -0.07 118.33 35. A(C 4,C 7,C 8) 119.65 -0.000185 0.04 119.69 - 36. A(C 7,C 8,O 9) 125.70 0.000355 0.00 125.70 + 36. A(C 7,C 8,O 9) 125.70 0.000354 0.00 125.70 37. A(C 1,C 8,O 9) 113.75 -0.000771 0.07 113.82 - 38. A(C 1,C 8,C 7) 120.51 0.000391 -0.07 120.44 - 39. A(C 8,O 9,H 15) 110.06 0.001549 -0.32 109.74 + 38. A(C 1,C 8,C 7) 120.51 0.000392 -0.07 120.44 + 39. A(C 8,O 9,H 15) 110.06 0.001550 -0.32 109.74 40. D(C 2,C 1,O 0,H 10) 179.50 -0.000099 0.52 180.02 - 41. D(C 8,C 1,O 0,H 10) 0.10 0.000190 0.26 0.36 + 41. D(C 8,C 1,O 0,H 10) 0.10 0.000189 0.26 0.36 42. D(H 11,C 2,C 1,C 8) 179.69 -0.000169 0.28 179.97 - 43. D(C 3,C 2,C 1,O 0) -178.86 0.000357 -0.32 -179.18 + 43. D(C 3,C 2,C 1,O 0) -178.86 0.000358 -0.32 -179.18 44. D(H 11,C 2,C 1,O 0) 0.29 0.000133 0.02 0.32 45. D(C 3,C 2,C 1,C 8) 0.53 0.000055 -0.06 0.47 46. D(C 4,C 3,C 2,C 1) -0.19 -0.000105 0.15 -0.04 @@ -5114,19 +5309,19 @@ The optimization has not yet converged - more geometry cycles are needed ---------------------------------------------------------------------------- Geometry step timings: -Preparation and reading OPT file: 0.000 s ( 1.262 %) -Internal coordinates : 0.000 s ( 1.721 %) -B/P matrices and projection : 0.001 s (27.965 %) -Hessian update/contruction : 0.000 s (12.471 %) -Making the step : 0.001 s (23.374 %) -Converting the step to Cartesian: 0.000 s ( 3.137 %) -Storing new data : 0.000 s ( 2.142 %) -Checking convergence : 0.000 s ( 2.907 %) -Final printing : 0.001 s (24.904 %) -Total time : 0.003 s +Preparation and reading OPT file: 0.000 s ( 0.325 %) +Internal coordinates : 0.000 s ( 0.303 %) +B/P matrices and projection : 0.000 s ( 8.541 %) +Hessian update/contruction : 0.000 s ( 3.317 %) +Making the step : 0.000 s ( 7.154 %) +Converting the step to Cartesian: 0.000 s ( 0.694 %) +Storing new data : 0.000 s ( 0.369 %) +Checking convergence : 0.000 s ( 0.390 %) +Final printing : 0.004 s (78.886 %) +Total time : 0.005 s -Time for energy+gradient : 19.497 s -Time for complete geometry iter : 19.527 s +Time for energy+gradient : 4.416 s +Time for complete geometry iter : 5.021 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 9 * @@ -5134,7 +5329,7 @@ Time for complete geometry iter : 19.527 s --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- - O -2.898625 -0.511977 0.019400 + O -2.898625 -0.511976 0.019399 C -1.551544 -0.418561 0.009889 C -0.744174 -1.562159 0.110869 C 0.648529 -1.427448 0.114180 @@ -5143,75 +5338,81 @@ CARTESIAN COORDINATES (ANGSTROEM) O 3.316781 1.049731 -0.049575 C 0.436295 0.997476 -0.094892 C -0.946229 0.867835 -0.097958 - O -1.848052 1.897996 -0.209919 - H -3.243111 0.402524 -0.062042 + O -1.848052 1.897995 -0.209919 + H -3.243112 0.402524 -0.062040 H -1.238563 -2.540728 0.193386 H 1.291568 -2.318279 0.196294 - H 3.269409 -0.996857 0.116419 - H 0.930736 1.979305 -0.176216 - H -1.387537 2.750598 -0.111068 + H 3.269409 -0.996857 0.116420 + H 0.930737 1.979304 -0.176215 + H -1.387540 2.750598 -0.111068 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z - 0 O 8.0000 0 15.999 -5.477608 -0.967496 0.036660 - 1 C 6.0000 0 12.011 -2.931994 -0.790966 0.018688 + 0 O 8.0000 0 15.999 -5.477608 -0.967495 0.036660 + 1 C 6.0000 0 12.011 -2.931993 -0.790966 0.018688 2 C 6.0000 0 12.011 -1.406284 -2.952052 0.209512 - 3 C 6.0000 0 12.011 1.225542 -2.697485 0.215769 - 4 C 6.0000 0 12.011 2.358580 -0.295165 0.031315 - 5 C 6.0000 0 12.011 5.133271 -0.025055 0.046602 - 6 O 8.0000 0 15.999 6.267807 1.983704 -0.093683 - 7 C 6.0000 0 12.011 0.824477 1.884956 -0.179319 - 8 C 6.0000 0 12.011 -1.788113 1.639970 -0.185113 - 9 O 8.0000 0 15.999 -3.492312 3.586692 -0.396689 - 10 H 1.0000 0 1.008 -6.128592 0.760659 -0.117242 - 11 H 1.0000 0 1.008 -2.340544 -4.801281 0.365446 + 3 C 6.0000 0 12.011 1.225542 -2.697485 0.215768 + 4 C 6.0000 0 12.011 2.358581 -0.295166 0.031316 + 5 C 6.0000 0 12.011 5.133272 -0.025055 0.046603 + 6 O 8.0000 0 15.999 6.267808 1.983704 -0.093684 + 7 C 6.0000 0 12.011 0.824478 1.884956 -0.179320 + 8 C 6.0000 0 12.011 -1.788113 1.639971 -0.185114 + 9 O 8.0000 0 15.999 -3.492313 3.586691 -0.396690 + 10 H 1.0000 0 1.008 -6.128593 0.760660 -0.117239 + 11 H 1.0000 0 1.008 -2.340545 -4.801280 0.365446 12 H 1.0000 0 1.008 2.440710 -4.380913 0.370941 - 13 H 1.0000 0 1.008 6.178287 -1.883787 0.220001 - 14 H 1.0000 0 1.008 1.758836 3.740344 -0.332999 - 15 H 1.0000 0 1.008 -2.622066 5.197877 -0.209887 + 13 H 1.0000 0 1.008 6.178288 -1.883787 0.220001 + 14 H 1.0000 0 1.008 1.758838 3.740343 -0.332999 + 15 H 1.0000 0 1.008 -2.622070 5.197878 -0.209888 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 1.350349938398 0.00000000 0.00000000 - C 2 1 0 1.403516906740 121.12999042 0.00000000 - C 3 2 1 1.399206259114 119.62343358 180.77581126 - C 4 3 2 1.408937561226 120.68246806 359.96901611 - C 5 4 3 1.475266138790 120.70281837 179.78962247 - O 6 5 4 1.223070929243 124.91978732 180.34355427 - C 5 4 3 1.415068598852 119.79679454 359.58363557 - C 8 5 4 1.388591817688 119.68576087 0.43912368 - O 9 8 5 1.373699819481 125.71754051 180.54027991 - H 1 2 3 0.980619308201 106.57941742 180.02564492 - H 3 2 1 1.099467090804 118.16058295 0.29136913 - H 4 3 2 1.101736448732 120.21700214 179.80150538 - H 6 5 4 1.132119087524 113.72982510 359.86790622 - H 8 5 4 1.102304039718 118.33665238 180.38050465 - H 10 9 8 0.974051145888 109.74074197 348.88094689 + C 1 0 0 1.350350030887 0.00000000 0.00000000 + C 2 1 0 1.403516720910 121.13001373 0.00000000 + C 3 2 1 1.399206417454 119.62342866 180.77583099 + C 4 3 2 1.408937407714 120.68248427 359.96904105 + C 5 4 3 1.475266073133 120.70283939 179.78960248 + O 6 5 4 1.223071120964 124.91979138 180.34349321 + C 5 4 3 1.415068793965 119.79678058 359.58361547 + C 8 5 4 1.388591829627 119.68577099 0.43912718 + O 9 8 5 1.373699820943 125.71758619 180.54029201 + H 1 2 3 0.980619219900 106.57949279 180.02550752 + H 3 2 1 1.099467164970 118.16056824 0.29138520 + H 4 3 2 1.101736473456 120.21699686 179.80151015 + H 6 5 4 1.132119104221 113.72982471 359.86791853 + H 8 5 4 1.102304026323 118.33661401 180.38049330 + H 10 9 8 0.974051044953 109.74082527 348.88091986 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 2.551791568530 0.00000000 0.00000000 - C 2 1 0 2.652262578067 121.12999042 0.00000000 - C 3 2 1 2.644116634594 119.62343358 180.77581126 - C 4 3 2 2.662506130512 120.68246806 359.96901611 - C 5 4 3 2.787848976960 120.70281837 179.78962247 - O 6 5 4 2.311269098630 124.91978732 180.34355427 - C 5 4 3 2.674092112543 119.79679454 359.58363557 - C 8 5 4 2.624058247234 119.68576087 0.43912368 - O 9 8 5 2.595916449036 125.71754051 180.54027991 - H 1 2 3 1.853101934136 106.57941742 180.02564492 - H 3 2 1 2.077691694878 118.16058295 0.29136913 - H 4 3 2 2.081980159863 120.21700214 179.80150538 - H 6 5 4 2.139395026405 113.72982510 359.86790622 - H 8 5 4 2.083052751383 118.33665238 180.38050465 - H 10 9 8 1.840689906160 109.74074197 348.88094689 + C 1 0 0 2.551791743308 0.00000000 0.00000000 + C 2 1 0 2.652262226899 121.13001373 0.00000000 + C 3 2 1 2.644116933814 119.62342866 180.77583099 + C 4 3 2 2.662505840416 120.68248427 359.96904105 + C 5 4 3 2.787848852886 120.70283939 179.78960248 + O 6 5 4 2.311269460931 124.91979138 180.34349321 + C 5 4 3 2.674092481252 119.79678058 359.58361547 + C 8 5 4 2.624058269796 119.68577099 0.43912718 + O 9 8 5 2.595916451799 125.71758619 180.54029201 + H 1 2 3 1.853101767270 106.57949279 180.02550752 + H 3 2 1 2.077691835033 118.16056824 0.29138520 + H 4 3 2 2.081980206584 120.21699686 179.80151015 + H 6 5 4 2.139395057958 113.72982471 359.86791853 + H 8 5 4 2.083052726069 118.33661401 180.38049330 + H 10 9 8 1.840689715422 109.74082527 348.88091986 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - @@ -5284,15 +5485,15 @@ Checking whether 4 symmetric matrices of dimension 170 fit in memory MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) -Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.825700039211 Eh +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.825680147691 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.284e-04 -Time for diagonalization ... 0.003 sec +Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec -Total time needed ... 0.004 sec +Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION @@ -5313,36 +5514,48 @@ Total number of grid points ... 79630 Total number of batches ... 1254 Average number of points per batch ... 63 Average number of grid points per atom ... 4977 -Grids setup in 0.6 sec +Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) -SHARK setup successfully completed in 0.8 seconds +SHARK setup successfully completed in 0.3 seconds -Maximum memory used throughout the entire STARTUP-calculation: 33.2 MB +Maximum memory used throughout the entire STARTUP-calculation: 21.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** -Finished Guess after 0.1 sec -Maximum memory used throughout the entire GUESS-calculation: 11.9 MB +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 9.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** - 1 -495.0983236606728610 0.00e+00 1.80e-04 4.08e-03 7.18e-03 0.700 1.0 - 2 -495.0984416977369733 -1.18e-04 1.53e-04 3.59e-03 5.45e-03 0.700 0.8 + 1 -495.0983236152005134 0.00e+00 5.84e-04 4.08e-03 7.18e-03 0.700 0.1 + 2 -495.0984416650815660 -1.18e-04 4.97e-04 3.59e-03 5.45e-03 0.700 0.1 ***Turning on AO-DIIS*** - 3 -495.0985297812835029 -8.81e-05 1.12e-04 2.65e-03 3.90e-03 0.700 0.8 + 3 -495.0985297584462046 -8.81e-05 3.63e-04 2.65e-03 3.90e-03 0.700 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- - 4 -495.0985910654028999 -6.13e-05 2.67e-04 6.38e-03 2.76e-03 0.8 + 4 -495.0985910495125495 -6.13e-05 8.69e-04 6.38e-03 2.76e-03 0.1 *** Restarting incremental Fock matrix formation *** - 5 -495.0987344028881694 -1.43e-04 1.81e-05 5.41e-04 8.12e-05 1.0 - 6 -495.0987338076110404 5.95e-07 1.50e-05 6.68e-04 2.94e-04 0.8 - 7 -495.0987345627922309 -7.55e-07 8.35e-06 2.57e-04 3.37e-05 0.8 - 8 -495.0987345057819198 5.70e-08 4.85e-06 1.08e-04 4.10e-05 0.8 - 9 -495.0987345896168677 -8.38e-08 2.66e-06 5.19e-05 9.69e-06 0.7 - 10 -495.0987345799742911 9.64e-09 1.72e-06 4.19e-05 2.42e-05 0.7 + 5 -495.0987344031726138 -1.43e-04 5.90e-05 5.43e-04 8.13e-05 0.1 + 6 -495.0987338076591300 5.96e-07 4.86e-05 6.67e-04 2.94e-04 0.1 + 7 -495.0987345633371319 -7.56e-07 2.71e-05 2.57e-04 3.37e-05 0.1 + 8 -495.0987345064903025 5.68e-08 1.58e-05 1.07e-04 4.10e-05 0.1 + 9 -495.0987345907286112 -8.42e-08 8.64e-06 4.99e-05 9.69e-06 0.1 + 10 -495.0987345810648890 9.66e-09 5.61e-06 4.20e-05 2.42e-05 0.1 **** Energy Check signals convergence **** ***************************************************** @@ -5356,43 +5569,43 @@ Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Tim TOTAL SCF ENERGY ---------------- -Total Energy : -495.09873459246245 Eh -13472.32149 eV +Total Energy : -495.09873459335523 Eh -13472.32149 eV Components: -Nuclear Repulsion : 487.82570003921120 Eh 13274.41216 eV -Electronic Energy : -982.92443463167365 Eh -26746.73364 eV -One Electron Energy: -1641.74685390313584 Eh -44674.20309 eV -Two Electron Energy: 658.82241927146219 Eh 17927.46944 eV +Nuclear Repulsion : 487.82568014769055 Eh 13274.41161 eV +Electronic Energy : -982.92441474104578 Eh -26746.73310 eV +One Electron Energy: -1641.74681591340709 Eh -44674.20205 eV +Two Electron Energy: 658.82240117236131 Eh 17927.46895 eV Virial components: -Potential Energy : -985.76858816346282 Eh -26824.12700 eV -Kinetic Energy : 490.66985357100037 Eh 13351.80551 eV -Virial Ratio : 2.00902619345621 +Potential Energy : -985.76858620178655 Eh -26824.12694 eV +Kinetic Energy : 490.66985160843137 Eh 13351.80545 eV +Virial Ratio : 2.00902619749391 DFT components: -N(Alpha) : 36.000009304396 electrons -N(Beta) : 36.000009304396 electrons -N(Total) : 72.000018608793 electrons -E(X) : -62.861680403407 Eh -E(C) : -2.433105368324 Eh -E(XC) : -65.294785771730 Eh +N(Alpha) : 36.000009304486 electrons +N(Beta) : 36.000009304486 electrons +N(Total) : 72.000018608972 electrons +E(X) : -62.861680057069 Eh +E(C) : -2.433105338844 Eh +E(XC) : -65.294785395913 Eh --------------- SCF CONVERGENCE --------------- - Last Energy change ... -9.6426e-09 Tolerance : 1.0000e-08 - Last MAX-Density change ... 4.1948e-05 Tolerance : 1.0000e-07 - Last RMS-Density change ... 1.7224e-06 Tolerance : 5.0000e-09 - Last DIIS Error ... 2.7605e-03 Tolerance : 5.0000e-07 - Last Orbital Gradient ... 2.4232e-05 Tolerance : 1.0000e-05 - Last Orbital Rotation ... 3.8588e-05 Tolerance : 1.0000e-05 + Last Energy change ... -9.6637e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 4.1953e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 5.6088e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.7599e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 2.4233e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 3.8587e-05 Tolerance : 1.0000e-05 -Total SCF time: 0 days 0 hours 0 min 9 sec -Finished LeanSCF after 9.1 sec +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.2 sec -Maximum memory used throughout the entire LEANSCF-calculation: 18.0 MB +Maximum memory used throughout the entire LEANSCF-calculation: 10.1 MB ------------------------------------------------------------------------------- @@ -5401,22 +5614,28 @@ Maximum memory used throughout the entire LEANSCF-calculation: 18.0 MB DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- -Dispersion correction -0.016883095 +Dispersion correction -0.016883094 ------------------------- ---------------- ------------------------- -------------------- -FINAL SINGLE POINT ENERGY -495.115617687779 +FINAL SINGLE POINT ENERGY -495.115617687775 ------------------------- -------------------- + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) -HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) -Split-RIJ-J gradient (SHARK) ... done ( 1.1 sec) -XC gradient ... done ( 4.8 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- @@ -5428,7 +5647,7 @@ DISPERSION GRADIENT 3 C : -0.000128797 -0.000358361 0.000028231 4 C : 0.000108180 -0.000342514 0.000028810 5 C : 0.000273465 -0.000038557 0.000005513 - 6 C : 0.000390798 0.000005750 0.000004657 + 6 C : 0.000390798 0.000005751 0.000004657 7 O : 0.000322166 0.000126759 -0.000005383 8 C : 0.000079429 0.000244588 -0.000022654 9 C : -0.000222357 0.000201290 -0.000020997 @@ -5441,58 +5660,58 @@ DISPERSION GRADIENT 16 H : -0.000034035 0.000103646 -0.000002269 Difference to translation invariance: - : -0.0000000000 0.0000000000 0.0000000000 + : 0.0000000000 0.0000000000 -0.0000000000 Difference to rotation invariance: - : -0.0000000000 -0.0000000000 0.0000000000 + : 0.0000000000 -0.0000000000 -0.0000000000 -Norm of the Dispersion gradient ... 0.0011201121 -RMS gradient ... 0.0001616743 +Norm of the Dispersion gradient ... 0.0011201120 +RMS gradient ... 0.0001616742 MAX gradient ... 0.0003907984 ------------------ CARTESIAN GRADIENT ------------------ - 1 O : -0.000433925 0.001417438 0.000528182 - 2 C : 0.000997059 -0.001004419 0.000029492 - 3 C : 0.000879348 0.000141488 -0.000225080 - 4 C : -0.001033899 0.000182111 -0.000067413 - 5 C : 0.000219709 0.000244408 0.000482013 - 6 C : 0.000511425 -0.000545225 -0.000829792 - 7 O : -0.000093711 0.000332050 0.000308891 - 8 C : 0.000173123 -0.000348877 -0.000440626 - 9 C : 0.000859974 -0.001414039 0.000714566 - 10 O : -0.000566274 0.001327945 -0.001437012 - 11 H : 0.000139782 -0.000681255 -0.000265969 - 12 H : -0.000449617 0.000192638 0.000016438 - 13 H : 0.000216296 0.000155570 -0.000017137 - 14 H : -0.000696764 0.000188414 0.000258335 - 15 H : -0.000299230 0.000052557 -0.000002452 - 16 H : -0.000423297 -0.000240803 0.000947565 + 1 O : -0.000433992 0.001417710 0.000528144 + 2 C : 0.000997201 -0.001004836 0.000029468 + 3 C : 0.000879288 0.000141571 -0.000225058 + 4 C : -0.001033846 0.000182271 -0.000067451 + 5 C : 0.000219867 0.000244231 0.000482000 + 6 C : 0.000511265 -0.000545394 -0.000829631 + 7 O : -0.000093560 0.000332286 0.000308815 + 8 C : 0.000173082 -0.000348890 -0.000440638 + 9 C : 0.000859996 -0.001413888 0.000714567 + 10 O : -0.000566197 0.001328002 -0.001437004 + 11 H : 0.000139646 -0.000681348 -0.000265919 + 12 H : -0.000449680 0.000192612 0.000016447 + 13 H : 0.000216316 0.000155572 -0.000017139 + 14 H : -0.000696757 0.000188390 0.000258294 + 15 H : -0.000299185 0.000052527 -0.000002437 + 16 H : -0.000423442 -0.000240816 0.000947541 Difference to translation invariance: - : 0.0000000000 -0.0000000000 0.0000000000 + : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: - : 0.0000804716 -0.0001295328 0.0000821284 + : 0.0000804708 -0.0001295350 0.0000821266 -Norm of the Cartesian gradient ... 0.0043194795 -RMS gradient ... 0.0006234632 -MAX gradient ... 0.0014370121 +Norm of the Cartesian gradient ... 0.0043196377 +RMS gradient ... 0.0006234860 +MAX gradient ... 0.0014370039 ------- TIMINGS ------- -Total SCF gradient time .... 6.197 sec +Total SCF gradient time .... 0.410 sec -Densities .... 0.000 sec ( 0.0%) -One electron gradient .... 0.207 sec ( 3.3%) -RI-J Coulomb gradient .... 1.100 sec ( 17.8%) -XC gradient .... 4.846 sec ( 78.2%) +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.014 sec ( 3.3%) +RI-J Coulomb gradient .... 0.104 sec ( 25.3%) +XC gradient .... 0.260 sec ( 63.4%) -Maximum memory used throughout the entire SCFGRAD-calculation: 31.7 MB +Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ @@ -5509,39 +5728,39 @@ Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 71 Current Energy .... -495.115617688 Eh -Current gradient norm .... 0.004319479 Eh/bohr +Current gradient norm .... 0.004319638 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done -Last element of RFO vector .... 0.992158355 +Last element of RFO vector .... 0.992160104 Lowest eigenvalues of augmented Hessian: - -0.000188933 0.008701771 0.014060311 0.018662651 0.023027071 -Length of the computed step .... 0.125975045 -The final length of the internal step .... 0.125975045 + -0.000188915 0.008702511 0.014060323 0.018664035 0.023027053 +Length of the computed step .... 0.125960829 +The final length of the internal step .... 0.125960829 Converting the step to Cartesian space: - Initial RMS(Int)= 0.0149504873 + Initial RMS(Int)= 0.0149488001 Transforming coordinates: - Iter 0: RMS(Cart)= 0.0167831614 RMS(Int)= 0.7454397653 + Iter 0: RMS(Cart)= 0.0167813215 RMS(Int)= 0.7454397920 Iter 5: RMS(Cart)= 0.0000000384 RMS(Int)= 0.0000000311 done Storing new coordinates .... done -The predicted energy change is .... -0.000095966 -Previously predicted energy change .... -0.000231107 -Actually observed energy change .... -0.000285722 -Ratio of predicted to observed change .... 1.236321340 +The predicted energy change is .... -0.000095956 +Previously predicted energy change .... -0.000231159 +Actually observed energy change .... -0.000285779 +Ratio of predicted to observed change .... 1.236289751 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- - Energy change -0.0002857222 0.0000050000 NO - RMS gradient 0.0003811151 0.0001000000 NO - MAX gradient 0.0015046241 0.0003000000 NO - RMS step 0.0149504873 0.0020000000 NO - MAX step 0.0917490401 0.0040000000 NO + Energy change -0.0002857793 0.0000050000 NO + RMS gradient 0.0003811291 0.0001000000 NO + MAX gradient 0.0015047037 0.0003000000 NO + RMS step 0.0149488001 0.0020000000 NO + MAX step 0.0917378963 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0027 Max(Angles) 0.20 @@ -5557,9 +5776,9 @@ The optimization has not yet converged - more geometry cycles are needed Definition Value dE/dq Step New-Value ---------------------------------------------------------------------------- - 1. B(C 1,O 0) 1.3503 0.000244 -0.0018 1.3486 + 1. B(C 1,O 0) 1.3504 0.000244 -0.0018 1.3486 2. B(C 2,C 1) 1.4035 -0.000652 0.0005 1.4040 - 3. B(C 3,C 2) 1.3992 -0.000595 0.0008 1.4000 + 3. B(C 3,C 2) 1.3992 -0.000594 0.0008 1.4000 4. B(C 4,C 3) 1.4089 0.000049 0.0001 1.4090 5. B(C 5,C 4) 1.4753 -0.000282 0.0003 1.4755 6. B(O 6,C 5) 1.2231 0.000223 -0.0003 1.2228 @@ -5573,13 +5792,13 @@ The optimization has not yet converged - more geometry cycles are needed 14. B(H 13,C 5) 1.1321 -0.000482 0.0007 1.1328 15. B(H 14,C 7) 1.1023 -0.000087 0.0002 1.1025 16. B(H 15,O 9) 0.9741 -0.000314 -0.0001 0.9740 - 17. A(C 1,O 0,H 10) 106.58 0.000182 -0.19 106.39 + 17. A(C 1,O 0,H 10) 106.58 0.000183 -0.19 106.39 18. A(O 0,C 1,C 2) 121.13 0.000718 -0.12 121.01 19. A(C 2,C 1,C 8) 119.76 0.000250 -0.05 119.71 20. A(O 0,C 1,C 8) 119.11 -0.000968 0.18 119.29 21. A(C 1,C 2,C 3) 119.62 -0.000271 0.05 119.68 22. A(C 3,C 2,H 11) 122.21 0.000642 -0.17 122.04 - 23. A(C 1,C 2,H 11) 118.16 -0.000371 0.12 118.28 + 23. A(C 1,C 2,H 11) 118.16 -0.000372 0.12 118.28 24. A(C 2,C 3,C 4) 120.68 0.000219 -0.05 120.63 25. A(C 4,C 3,H 12) 119.10 -0.000386 0.10 119.20 26. A(C 2,C 3,H 12) 120.22 0.000168 -0.05 120.17 @@ -5590,7 +5809,7 @@ The optimization has not yet converged - more geometry cycles are needed 31. A(C 4,C 5,O 6) 124.92 0.000022 -0.11 124.81 32. A(C 4,C 5,H 13) 113.73 -0.000574 0.20 113.93 33. A(C 8,C 7,H 14) 121.98 -0.000193 0.13 122.11 - 34. A(C 4,C 7,H 14) 118.34 0.000412 -0.11 118.22 + 34. A(C 4,C 7,H 14) 118.34 0.000411 -0.11 118.22 35. A(C 4,C 7,C 8) 119.69 -0.000219 -0.02 119.67 36. A(C 7,C 8,O 9) 125.72 0.000120 0.04 125.76 37. A(C 1,C 8,O 9) 113.83 -0.000255 -0.05 113.78 @@ -5602,7 +5821,7 @@ The optimization has not yet converged - more geometry cycles are needed 43. D(C 3,C 2,C 1,O 0) -179.22 0.000157 -0.24 -179.46 44. D(H 11,C 2,C 1,O 0) 0.29 0.000091 -0.01 0.28 45. D(C 3,C 2,C 1,C 8) 0.45 0.000033 -0.04 0.41 - 46. D(C 4,C 3,C 2,C 1) -0.03 0.000010 -0.03 -0.06 + 46. D(C 4,C 3,C 2,C 1) -0.03 0.000011 -0.03 -0.06 47. D(H 12,C 3,C 2,H 11) 0.31 0.000046 -0.14 0.17 48. D(C 4,C 3,C 2,H 11) -179.53 0.000084 -0.27 -179.79 49. D(H 12,C 3,C 2,C 1) 179.80 -0.000028 0.10 179.90 @@ -5631,19 +5850,19 @@ The optimization has not yet converged - more geometry cycles are needed ---------------------------------------------------------------------------- Geometry step timings: -Preparation and reading OPT file: 0.000 s ( 1.355 %) -Internal coordinates : 0.000 s ( 1.964 %) -B/P matrices and projection : 0.001 s (26.651 %) -Hessian update/contruction : 0.000 s (13.884 %) -Making the step : 0.001 s (23.637 %) -Converting the step to Cartesian: 0.000 s ( 3.522 %) -Storing new data : 0.000 s ( 2.201 %) -Checking convergence : 0.000 s ( 2.777 %) -Final printing : 0.001 s (23.976 %) -Total time : 0.003 s +Preparation and reading OPT file: 0.000 s ( 0.270 %) +Internal coordinates : 0.000 s ( 0.332 %) +B/P matrices and projection : 0.000 s ( 7.988 %) +Hessian update/contruction : 0.000 s ( 3.008 %) +Making the step : 0.000 s ( 6.369 %) +Converting the step to Cartesian: 0.000 s ( 0.726 %) +Storing new data : 0.000 s ( 0.332 %) +Checking convergence : 0.000 s ( 0.415 %) +Final printing : 0.004 s (80.498 %) +Total time : 0.005 s -Time for energy+gradient : 16.269 s -Time for complete geometry iter : 16.302 s +Time for energy+gradient : 4.156 s +Time for complete geometry iter : 4.779 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 10 * @@ -5651,84 +5870,90 @@ Time for complete geometry iter : 16.302 s --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- - O -2.898986 -0.514824 0.020083 - C -1.553932 -0.417888 0.014015 + O -2.898985 -0.514824 0.020083 + C -1.553931 -0.417888 0.014015 C -0.745959 -1.562032 0.110411 - C 0.647631 -1.428233 0.113109 - C 1.246982 -0.156565 0.018599 + C 0.647631 -1.428233 0.113110 + C 1.246983 -0.156565 0.018600 C 2.715440 -0.012272 0.026270 - O 3.312993 1.051818 -0.050626 - C 0.435366 0.998554 -0.085079 + O 3.312994 1.051817 -0.050627 + C 0.435366 0.998554 -0.085080 C -0.947563 0.869054 -0.089195 - O -1.848157 1.898168 -0.186710 - H -3.242873 0.400685 -0.058053 - H -1.237997 -2.542288 0.186356 - H 1.289382 -2.320441 0.190052 - H 3.273487 -0.994494 0.110111 - H 0.932273 1.979952 -0.159163 - H -1.378088 2.750807 -0.160179 + O -1.848158 1.898167 -0.186712 + H -3.242872 0.400687 -0.058056 + H -1.237997 -2.542288 0.186358 + H 1.289382 -2.320440 0.190053 + H 3.273486 -0.994495 0.110109 + H 0.932273 1.979952 -0.159165 + H -1.378090 2.750807 -0.160173 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z - 0 O 8.0000 0 15.999 -5.478289 -0.972877 0.037952 - 1 C 6.0000 0 12.011 -2.936505 -0.789694 0.026485 - 2 C 6.0000 0 12.011 -1.409659 -2.951813 0.208647 - 3 C 6.0000 0 12.011 1.223845 -2.698969 0.213746 - 4 C 6.0000 0 12.011 2.356455 -0.295866 0.035147 - 5 C 6.0000 0 12.011 5.131438 -0.023191 0.049642 - 6 O 8.0000 0 15.999 6.260650 1.987648 -0.095670 + 0 O 8.0000 0 15.999 -5.478288 -0.972876 0.037950 + 1 C 6.0000 0 12.011 -2.936504 -0.789695 0.026485 + 2 C 6.0000 0 12.011 -1.409658 -2.951813 0.208647 + 3 C 6.0000 0 12.011 1.223845 -2.698969 0.213747 + 4 C 6.0000 0 12.011 2.356455 -0.295866 0.035148 + 5 C 6.0000 0 12.011 5.131438 -0.023191 0.049643 + 6 O 8.0000 0 15.999 6.260651 1.987647 -0.095672 7 C 6.0000 0 12.011 0.822723 1.886993 -0.160777 8 C 6.0000 0 12.011 -1.790634 1.642275 -0.168554 - 9 O 8.0000 0 15.999 -3.492510 3.587018 -0.352830 - 10 H 1.0000 0 1.008 -6.128142 0.757186 -0.109705 - 11 H 1.0000 0 1.008 -2.339476 -4.804228 0.352163 - 12 H 1.0000 0 1.008 2.436578 -4.384997 0.359146 - 13 H 1.0000 0 1.008 6.185993 -1.879322 0.208079 - 14 H 1.0000 0 1.008 1.761740 3.741567 -0.300775 - 15 H 1.0000 0 1.008 -2.604209 5.198272 -0.302694 + 9 O 8.0000 0 15.999 -3.492512 3.587017 -0.352835 + 10 H 1.0000 0 1.008 -6.128140 0.757189 -0.109709 + 11 H 1.0000 0 1.008 -2.339476 -4.804227 0.352165 + 12 H 1.0000 0 1.008 2.436579 -4.384997 0.359149 + 13 H 1.0000 0 1.008 6.185991 -1.879323 0.208076 + 14 H 1.0000 0 1.008 1.761740 3.741567 -0.300778 + 15 H 1.0000 0 1.008 -2.604213 5.198271 -0.302683 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 1.348556229199 0.00000000 0.00000000 - C 2 1 0 1.403986029103 121.00435350 0.00000000 - C 3 2 1 1.400001192711 119.67624277 180.55209416 - C 4 3 2 1.409004020093 120.63391562 359.93268321 - C 5 4 3 1.475549866039 120.74627314 179.77084588 - O 6 5 4 1.222812444946 124.82639044 180.05266421 - C 5 4 3 1.415545947617 119.83519798 359.76995299 - C 8 5 4 1.388985119059 119.66948003 0.17229825 - O 9 8 5 1.371004894649 125.74998948 180.16679344 - H 1 2 3 0.981081903477 106.38994557 180.08815751 - H 3 2 1 1.099440923451 118.27972203 0.28800761 - H 4 3 2 1.101725588686 120.17000526 179.90026106 - H 6 5 4 1.132786582931 113.94482571 0.14163175 - H 8 5 4 1.102518665569 118.22173093 180.09396595 - H 10 9 8 0.973992196785 109.76356677 354.13534165 + C 1 0 0 1.348556341097 0.00000000 0.00000000 + C 2 1 0 1.403985937303 121.00437733 0.00000000 + C 3 2 1 1.400001022694 119.67621855 180.55208780 + C 4 3 2 1.409003898839 120.63392869 359.93266588 + C 5 4 3 1.475549679778 120.74627731 179.77087697 + O 6 5 4 1.222812346964 124.82643119 180.05260665 + C 5 4 3 1.415546013194 119.83519028 359.76996675 + C 8 5 4 1.388984717779 119.66948977 0.17231240 + O 9 8 5 1.371005154538 125.75004048 180.16691679 + H 1 2 3 0.981082851585 106.38991915 180.08822212 + H 3 2 1 1.099440714723 118.27970118 0.28796119 + H 4 3 2 1.101725621112 120.17000878 179.90024639 + H 6 5 4 1.132786597319 113.94476879 0.14174812 + H 8 5 4 1.102518721793 118.22172588 180.09402022 + H 10 9 8 0.973992428067 109.76354080 354.13467682 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 2.548401949379 0.00000000 0.00000000 - C 2 1 0 2.653149090857 121.00435350 0.00000000 - C 3 2 1 2.645618841387 119.67624277 180.55209416 - C 4 3 2 2.662631719570 120.63391562 359.93268321 - C 5 4 3 2.788385143759 120.74627314 179.77084588 - O 6 5 4 2.310780634098 124.82639044 180.05266421 - C 5 4 3 2.674994170979 119.83519798 359.76995299 - C 8 5 4 2.624801479113 119.66948003 0.17229825 - O 9 8 5 2.590823779152 125.74998948 180.16679344 - H 1 2 3 1.853976112518 106.38994557 180.08815751 - H 3 2 1 2.077642245749 118.27972203 0.28800761 - H 4 3 2 2.081959637350 120.17000526 179.90026106 - H 6 5 4 2.140656409921 113.94482571 0.14163175 - H 8 5 4 2.083458335462 118.22173093 180.09396595 - H 10 9 8 1.840578508501 109.76356677 354.13534165 + C 1 0 0 2.548402160836 0.00000000 0.00000000 + C 2 1 0 2.653148917379 121.00437733 0.00000000 + C 3 2 1 2.645618520102 119.67621855 180.55208780 + C 4 3 2 2.662631490433 120.63392869 359.93266588 + C 5 4 3 2.788384791776 120.74627731 179.77087697 + O 6 5 4 2.310780448940 124.82643119 180.05260665 + C 5 4 3 2.674994294901 119.83519028 359.76996675 + C 8 5 4 2.624800720804 119.66948977 0.17231240 + O 9 8 5 2.590824270272 125.75004048 180.16691679 + H 1 2 3 1.853977904183 106.38991915 180.08822212 + H 3 2 1 2.077641851309 118.27970118 0.28796119 + H 4 3 2 2.081959698626 120.17000878 179.90024639 + H 6 5 4 2.140656437109 113.94476879 0.14174812 + H 8 5 4 2.083458441709 118.22172588 180.09402022 + H 10 9 8 1.840578945559 109.76354080 354.13467682 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - @@ -5801,15 +6026,15 @@ Checking whether 4 symmetric matrices of dimension 170 fit in memory MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) -Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.894625171348 Eh +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.894645981731 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.291e-04 -Time for diagonalization ... 0.004 sec +Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec -Total time needed ... 0.005 sec +Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION @@ -5830,37 +6055,49 @@ Total number of grid points ... 79633 Total number of batches ... 1253 Average number of points per batch ... 63 Average number of grid points per atom ... 4977 -Grids setup in 0.8 sec +Grids setup in 0.3 sec Initializing property integral containers ... done ( 0.0 sec) -SHARK setup successfully completed in 1.0 seconds +SHARK setup successfully completed in 0.4 seconds -Maximum memory used throughout the entire STARTUP-calculation: 33.2 MB +Maximum memory used throughout the entire STARTUP-calculation: 21.5 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** -Finished Guess after 0.1 sec -Maximum memory used throughout the entire GUESS-calculation: 11.9 MB +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 9.9 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** - 1 -495.0980076976197211 0.00e+00 1.64e-04 1.00e-02 2.03e-02 0.700 1.1 - 2 -495.0982553014560494 -2.48e-04 1.42e-04 8.88e-03 1.47e-02 0.700 0.9 + 1 -495.0980078759598086 0.00e+00 5.34e-04 1.00e-02 2.03e-02 0.700 0.1 + 2 -495.0982554249926011 -2.48e-04 4.61e-04 8.88e-03 1.47e-02 0.700 0.1 ***Turning on AO-DIIS*** - 3 -495.0984400528909077 -1.85e-04 1.06e-04 6.44e-03 1.03e-02 0.700 0.8 - 4 -495.0985690801641681 -1.29e-04 2.59e-04 1.53e-02 7.27e-03 0.000 0.8 + 3 -495.0984401358347782 -1.85e-04 3.46e-04 6.44e-03 1.03e-02 0.700 0.1 + 4 -495.0985691347493116 -1.29e-04 8.41e-04 1.53e-02 7.27e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- - 5 -495.0988679729982209 -2.99e-04 1.00e-05 3.34e-04 1.38e-04 0.8 + 5 -495.0988679619089794 -2.99e-04 3.26e-05 3.34e-04 1.37e-04 0.1 *** Restarting incremental Fock matrix formation *** - 6 -495.0988681175669512 -1.45e-07 1.46e-05 5.09e-04 5.54e-05 1.0 - 7 -495.0988678769661533 2.41e-07 9.91e-06 4.32e-04 1.86e-04 0.8 - 8 -495.0988681997989147 -3.23e-07 3.84e-06 8.31e-05 1.16e-05 0.8 - 9 -495.0988681864371870 1.34e-08 2.16e-06 6.32e-05 2.53e-05 0.8 - 10 -495.0988682048167107 -1.84e-08 1.35e-06 3.16e-05 5.67e-06 0.8 - 11 -495.0988682037533977 1.06e-09 7.47e-07 2.36e-05 1.01e-05 0.7 + 6 -495.0988681062793262 -1.44e-07 4.73e-05 5.07e-04 5.54e-05 0.1 + 7 -495.0988678655274384 2.41e-07 3.22e-05 4.32e-04 1.86e-04 0.1 + 8 -495.0988681884660423 -3.23e-07 1.25e-05 8.31e-05 1.16e-05 0.1 + 9 -495.0988681749683451 1.35e-08 7.00e-06 6.31e-05 2.53e-05 0.1 + 10 -495.0988681931798396 -1.82e-08 4.39e-06 3.16e-05 5.67e-06 0.1 + 11 -495.0988681919462238 1.23e-09 2.42e-06 2.36e-05 1.01e-05 0.1 **** Energy Check signals convergence **** ***************************************************** @@ -5874,43 +6111,43 @@ Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Tim TOTAL SCF ENERGY ---------------- -Total Energy : -495.09886820598541 Eh -13472.32512 eV +Total Energy : -495.09886819380637 Eh -13472.32512 eV Components: -Nuclear Repulsion : 487.89462517134842 Eh 13276.28770 eV -Electronic Energy : -982.99349337733383 Eh -26748.61283 eV -One Electron Energy: -1641.88226077304012 Eh -44677.88770 eV -Two Electron Energy: 658.88876739570628 Eh 17929.27487 eV +Nuclear Repulsion : 487.89464598173146 Eh 13276.28827 eV +Electronic Energy : -982.99351417553783 Eh -26748.61339 eV +One Electron Energy: -1641.88230218794092 Eh -44677.88882 eV +Two Electron Energy: 658.88878801240310 Eh 17929.27543 eV Virial components: -Potential Energy : -985.77052091059466 Eh -26824.17959 eV -Kinetic Energy : 490.67165270460924 Eh 13351.85447 eV -Virial Ratio : 2.00902276599223 +Potential Energy : -985.77052114202547 Eh -26824.17960 eV +Kinetic Energy : 490.67165294821916 Eh 13351.85447 eV +Virial Ratio : 2.00902276546645 DFT components: -N(Alpha) : 36.000006719750 electrons -N(Beta) : 36.000006719750 electrons -N(Total) : 72.000013439500 electrons -E(X) : -62.862069521169 Eh -E(C) : -2.433196175724 Eh -E(XC) : -65.295265696893 Eh +N(Alpha) : 36.000006720002 electrons +N(Beta) : 36.000006720002 electrons +N(Total) : 72.000013440003 electrons +E(X) : -62.862069458289 Eh +E(C) : -2.433196195675 Eh +E(XC) : -65.295265653963 Eh --------------- SCF CONVERGENCE --------------- - Last Energy change ... -1.0633e-09 Tolerance : 1.0000e-08 - Last MAX-Density change ... 2.3579e-05 Tolerance : 1.0000e-07 - Last RMS-Density change ... 7.4727e-07 Tolerance : 5.0000e-09 - Last DIIS Error ... 1.3751e-04 Tolerance : 5.0000e-07 + Last Energy change ... -1.2336e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 2.3569e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.4243e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.3749e-04 Tolerance : 5.0000e-07 Last Orbital Gradient ... 1.0086e-05 Tolerance : 1.0000e-05 - Last Orbital Rotation ... 2.0226e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 2.0215e-05 Tolerance : 1.0000e-05 -Total SCF time: 0 days 0 hours 0 min 10 sec -Finished LeanSCF after 10.3 sec +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.2 sec -Maximum memory used throughout the entire LEANSCF-calculation: 18.1 MB +Maximum memory used throughout the entire LEANSCF-calculation: 10.1 MB ------------------------------------------------------------------------------- @@ -5919,22 +6156,28 @@ Maximum memory used throughout the entire LEANSCF-calculation: 18.1 MB DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- -Dispersion correction -0.016883373 +Dispersion correction -0.016883374 ------------------------- ---------------- ------------------------- -------------------- -FINAL SINGLE POINT ENERGY -495.115751578892 +FINAL SINGLE POINT ENERGY -495.115751567858 ------------------------- -------------------- + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) -HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) -Split-RIJ-J gradient (SHARK) ... done ( 1.1 sec) -XC gradient ... done ( 4.2 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- @@ -5944,13 +6187,13 @@ DISPERSION GRADIENT 1 O : -0.000388938 -0.000081487 0.000004682 2 C : -0.000272375 -0.000072926 0.000003008 3 C : -0.000128860 -0.000358470 0.000027011 - 4 C : 0.000108322 -0.000343172 0.000027736 + 4 C : 0.000108322 -0.000343172 0.000027737 5 C : 0.000273809 -0.000038706 0.000005302 - 6 C : 0.000390871 0.000005821 0.000004228 - 7 O : 0.000321830 0.000127007 -0.000006034 + 6 C : 0.000390872 0.000005821 0.000004229 + 7 O : 0.000321831 0.000127007 -0.000006034 8 C : 0.000079565 0.000245027 -0.000020660 9 C : -0.000222598 0.000201553 -0.000019593 - 10 O : -0.000211055 0.000332335 -0.000031223 + 10 O : -0.000211056 0.000332335 -0.000031223 11 H : -0.000076995 -0.000001136 -0.000000204 12 H : -0.000046082 -0.000114383 0.000008731 13 H : 0.000040074 -0.000123086 0.000010059 @@ -5959,12 +6202,12 @@ DISPERSION GRADIENT 16 H : -0.000033617 0.000103848 -0.000004909 Difference to translation invariance: - : -0.0000000000 -0.0000000000 -0.0000000000 + : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: - : -0.0000000000 -0.0000000000 0.0000000000 + : 0.0000000000 0.0000000000 -0.0000000000 -Norm of the Dispersion gradient ... 0.0011205792 +Norm of the Dispersion gradient ... 0.0011205791 RMS gradient ... 0.0001617417 MAX gradient ... 0.0003908715 @@ -5972,45 +6215,45 @@ MAX gradient ... 0.0003908715 CARTESIAN GRADIENT ------------------ - 1 O : 0.001009839 0.000031853 0.000414115 - 2 C : -0.001413251 0.000169566 0.000111176 - 3 C : 0.000068632 -0.000124753 -0.000084503 - 4 C : -0.000371294 -0.000063168 0.000081168 - 5 C : 0.000105706 0.000353899 -0.000045013 - 6 C : 0.000515179 -0.000032852 0.000259571 - 7 O : -0.000408653 -0.000204833 -0.000065520 - 8 C : 0.000166112 0.000290680 -0.000223216 - 9 C : 0.000028428 -0.000247517 -0.000084322 - 10 O : 0.000276237 0.000039204 -0.000617525 - 11 H : 0.000577568 -0.000132734 -0.000193417 - 12 H : -0.000201505 0.000071485 -0.000050269 - 13 H : 0.000139103 0.000063279 -0.000047344 - 14 H : -0.000157844 -0.000003580 -0.000068851 - 15 H : -0.000080291 0.000071748 0.000057777 - 16 H : -0.000253968 -0.000282278 0.000556172 + 1 O : 0.001010018 0.000031221 0.000414198 + 2 C : -0.001412955 0.000169452 0.000111171 + 3 C : 0.000068745 -0.000124891 -0.000084551 + 4 C : -0.000371463 -0.000063025 0.000081158 + 5 C : 0.000105832 0.000353713 -0.000045114 + 6 C : 0.000515146 -0.000032589 0.000259865 + 7 O : -0.000408659 -0.000204964 -0.000065621 + 8 C : 0.000165812 0.000290467 -0.000223223 + 9 C : 0.000028764 -0.000247392 -0.000084124 + 10 O : 0.000275925 0.000039033 -0.000617671 + 11 H : 0.000577269 -0.000131985 -0.000193513 + 12 H : -0.000201500 0.000071634 -0.000050257 + 13 H : 0.000139116 0.000063280 -0.000047339 + 14 H : -0.000157918 -0.000003606 -0.000068965 + 15 H : -0.000080292 0.000071777 0.000057755 + 16 H : -0.000253842 -0.000282126 0.000556229 Difference to translation invariance: - : 0.0000000000 -0.0000000000 0.0000000000 + : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: - : 0.0000780454 -0.0001190389 0.0000941704 + : 0.0000780456 -0.0001190408 0.0000941700 -Norm of the Cartesian gradient ... 0.0023964379 -RMS gradient ... 0.0003458960 -MAX gradient ... 0.0014132506 +Norm of the Cartesian gradient ... 0.0023962138 +RMS gradient ... 0.0003458637 +MAX gradient ... 0.0014129552 ------- TIMINGS ------- -Total SCF gradient time .... 5.533 sec +Total SCF gradient time .... 0.413 sec -Densities .... 0.001 sec ( 0.0%) -One electron gradient .... 0.200 sec ( 3.6%) -RI-J Coulomb gradient .... 1.078 sec ( 19.5%) -XC gradient .... 4.224 sec ( 76.3%) +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.017 sec ( 4.1%) +RI-J Coulomb gradient .... 0.104 sec ( 25.3%) +XC gradient .... 0.260 sec ( 63.0%) -Maximum memory used throughout the entire SCFGRAD-calculation: 31.7 MB +Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ @@ -6026,40 +6269,40 @@ Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 71 -Current Energy .... -495.115751579 Eh -Current gradient norm .... 0.002396438 Eh/bohr +Current Energy .... -495.115751568 Eh +Current gradient norm .... 0.002396214 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done -Last element of RFO vector .... 0.992424980 +Last element of RFO vector .... 0.992423652 Lowest eigenvalues of augmented Hessian: - -0.000097300 0.005166924 0.014062582 0.016874052 0.023039372 -Length of the computed step .... 0.123789892 -The final length of the internal step .... 0.123789892 + -0.000097315 0.005167002 0.014062585 0.016874742 0.023039354 +Length of the computed step .... 0.123800874 +The final length of the internal step .... 0.123800874 Converting the step to Cartesian space: - Initial RMS(Int)= 0.0146911573 + Initial RMS(Int)= 0.0146924606 Transforming coordinates: - Iter 0: RMS(Cart)= 0.0170341685 RMS(Int)= 1.2911041092 + Iter 0: RMS(Cart)= 0.0170354770 RMS(Int)= 1.2911041026 Iter 5: RMS(Cart)= 0.0000000363 RMS(Int)= 0.0000000295 done Storing new coordinates .... done -The predicted energy change is .... -0.000049395 -Previously predicted energy change .... -0.000095966 -Actually observed energy change .... -0.000133891 -Ratio of predicted to observed change .... 1.395200200 +The predicted energy change is .... -0.000049403 +Previously predicted energy change .... -0.000095956 +Actually observed energy change .... -0.000133880 +Ratio of predicted to observed change .... 1.395219602 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- - Energy change -0.0001338911 0.0000050000 NO - RMS gradient 0.0002824470 0.0001000000 NO - MAX gradient 0.0015751409 0.0003000000 NO - RMS step 0.0146911573 0.0020000000 NO - MAX step 0.0877921608 0.0040000000 NO + Energy change -0.0001338801 0.0000050000 NO + RMS gradient 0.0002824315 0.0001000000 NO + MAX gradient 0.0015750311 0.0003000000 NO + RMS step 0.0146924606 0.0020000000 NO + MAX step 0.0878009195 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0011 Max(Angles) 0.17 @@ -6077,15 +6320,15 @@ The optimization has not yet converged - more geometry cycles are needed ---------------------------------------------------------------------------- 1. B(C 1,O 0) 1.3486 -0.001575 0.0008 1.3493 2. B(C 2,C 1) 1.4040 -0.000266 0.0003 1.4043 - 3. B(C 3,C 2) 1.4000 -0.000038 0.0004 1.4004 + 3. B(C 3,C 2) 1.4000 -0.000039 0.0004 1.4004 4. B(C 4,C 3) 1.4090 0.000284 -0.0003 1.4087 - 5. B(C 5,C 4) 1.4755 -0.000074 0.0001 1.4756 + 5. B(C 5,C 4) 1.4755 -0.000075 0.0001 1.4756 6. B(O 6,C 5) 1.2228 -0.000375 0.0002 1.2230 7. B(C 7,C 4) 1.4155 0.000040 0.0001 1.4157 8. B(C 8,C 7) 1.3890 -0.000010 0.0002 1.3891 9. B(C 8,C 1) 1.4264 -0.000201 0.0004 1.4268 10. B(O 9,C 8) 1.3710 -0.000193 -0.0011 1.3699 - 11. B(H 10,O 0) 0.9811 -0.000310 0.0001 0.9812 + 11. B(H 10,O 0) 0.9811 -0.000309 0.0001 0.9812 12. B(H 11,C 2) 1.0994 0.000023 -0.0000 1.0994 13. B(H 12,C 3) 1.1017 0.000026 -0.0001 1.1016 14. B(H 13,C 5) 1.1328 -0.000079 0.0001 1.1329 @@ -6097,7 +6340,7 @@ The optimization has not yet converged - more geometry cycles are needed 20. A(O 0,C 1,C 8) 119.29 -0.000236 0.11 119.40 21. A(C 1,C 2,C 3) 119.68 -0.000226 0.08 119.75 22. A(C 3,C 2,H 11) 122.04 0.000337 -0.17 121.87 - 23. A(C 1,C 2,H 11) 118.28 -0.000110 0.10 118.38 + 23. A(C 1,C 2,H 11) 118.28 -0.000111 0.10 118.38 24. A(C 2,C 3,C 4) 120.63 0.000141 -0.06 120.57 25. A(C 4,C 3,H 12) 119.20 -0.000227 0.11 119.30 26. A(C 2,C 3,H 12) 120.17 0.000086 -0.05 120.12 @@ -6137,7 +6380,7 @@ The optimization has not yet converged - more geometry cycles are needed 60. D(C 8,C 7,C 4,C 5) -179.83 0.000024 -0.10 -179.93 61. D(C 8,C 7,C 4,C 3) 0.17 0.000019 -0.19 -0.02 62. D(O 9,C 8,C 7,H 14) 0.25 -0.000043 -0.22 0.03 - 63. D(O 9,C 8,C 7,C 4) -179.83 -0.000095 -0.15 -179.99 + 63. D(O 9,C 8,C 7,C 4) -179.83 -0.000094 -0.15 -179.99 64. D(C 1,C 8,C 7,H 14) -179.74 0.000094 -0.04 -179.78 65. D(C 1,C 8,C 7,C 4) 0.18 0.000042 0.02 0.20 66. D(O 9,C 8,C 1,C 2) 179.54 0.000037 0.31 179.85 @@ -6145,23 +6388,23 @@ The optimization has not yet converged - more geometry cycles are needed 68. D(C 7,C 8,C 1,C 2) -0.47 -0.000085 0.16 -0.31 69. D(C 7,C 8,C 1,O 0) 179.39 -0.000139 0.36 179.75 70. D(H 15,O 9,C 8,C 1) 174.12 -0.000557 4.87 178.99 - 71. D(H 15,O 9,C 8,C 7) -5.86 -0.000428 5.03 -0.83 + 71. D(H 15,O 9,C 8,C 7) -5.87 -0.000429 5.03 -0.83 ---------------------------------------------------------------------------- Geometry step timings: -Preparation and reading OPT file: 0.000 s ( 1.280 %) -Internal coordinates : 0.000 s ( 1.746 %) -B/P matrices and projection : 0.001 s (27.347 %) -Hessian update/contruction : 0.000 s (12.917 %) -Making the step : 0.001 s (22.886 %) -Converting the step to Cartesian: 0.000 s ( 3.491 %) -Storing new data : 0.000 s ( 2.095 %) -Checking convergence : 0.000 s ( 3.220 %) -Final printing : 0.001 s (24.942 %) -Total time : 0.003 s +Preparation and reading OPT file: 0.000 s ( 0.856 %) +Internal coordinates : 0.000 s ( 0.991 %) +B/P matrices and projection : 0.001 s (30.322 %) +Hessian update/contruction : 0.000 s ( 8.943 %) +Making the step : 0.001 s (14.778 %) +Converting the step to Cartesian: 0.000 s ( 0.788 %) +Storing new data : 0.000 s ( 0.360 %) +Checking convergence : 0.000 s ( 0.473 %) +Final printing : 0.002 s (42.465 %) +Total time : 0.004 s -Time for energy+gradient : 17.139 s -Time for complete geometry iter : 17.169 s +Time for energy+gradient : 4.190 s +Time for complete geometry iter : 4.776 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 11 * @@ -6171,20 +6414,20 @@ CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.900781 -0.516262 0.018303 C -1.555114 -0.417015 0.018449 - C -0.746585 -1.561492 0.110193 + C -0.746585 -1.561492 0.110194 C 0.647537 -1.429155 0.111718 - C 1.246695 -0.157411 0.020879 - C 2.715128 -0.011746 0.025359 + C 1.246694 -0.157411 0.020879 + C 2.715127 -0.011745 0.025359 O 3.310721 1.053821 -0.049340 C 0.435332 0.998788 -0.074083 C -0.947871 0.870504 -0.077413 O -1.847115 1.900266 -0.164041 - H -3.247722 0.398771 -0.053082 + H -3.247721 0.398771 -0.053084 H -1.236568 -2.543207 0.180046 H 1.287678 -2.322843 0.183614 - H 3.277023 -0.992379 0.103245 - H 0.934675 1.979352 -0.143204 - H -1.373034 2.750011 -0.210642 + H 3.277023 -0.992379 0.103244 + H 0.934675 1.979352 -0.143205 + H -1.373034 2.750011 -0.210640 ---------------------------- CARTESIAN COORDINATES (A.U.) @@ -6192,61 +6435,67 @@ CARTESIAN COORDINATES (A.U.) NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 -5.481682 -0.975595 0.034588 1 C 6.0000 0 12.011 -2.938739 -0.788044 0.034864 - 2 C 6.0000 0 12.011 -1.410842 -2.950793 0.208235 - 3 C 6.0000 0 12.011 1.223667 -2.700712 0.211116 + 2 C 6.0000 0 12.011 -1.410842 -2.950793 0.208236 + 3 C 6.0000 0 12.011 1.223667 -2.700712 0.211117 4 C 6.0000 0 12.011 2.355911 -0.297463 0.039455 - 5 C 6.0000 0 12.011 5.130848 -0.022196 0.047921 - 6 O 8.0000 0 15.999 6.256357 1.991433 -0.093239 - 7 C 6.0000 0 12.011 0.822659 1.887435 -0.139997 + 5 C 6.0000 0 12.011 5.130847 -0.022196 0.047921 + 6 O 8.0000 0 15.999 6.256356 1.991432 -0.093239 + 7 C 6.0000 0 12.011 0.822658 1.887435 -0.139997 8 C 6.0000 0 12.011 -1.791216 1.645014 -0.146289 9 O 8.0000 0 15.999 -3.490542 3.590982 -0.309992 - 10 H 1.0000 0 1.008 -6.137305 0.753568 -0.100310 - 11 H 1.0000 0 1.008 -2.336774 -4.805966 0.340238 - 12 H 1.0000 0 1.008 2.433359 -4.389538 0.346980 - 13 H 1.0000 0 1.008 6.192676 -1.875325 0.195105 - 14 H 1.0000 0 1.008 1.766280 3.740433 -0.270617 - 15 H 1.0000 0 1.008 -2.594659 5.196767 -0.398055 + 10 H 1.0000 0 1.008 -6.137303 0.753569 -0.100314 + 11 H 1.0000 0 1.008 -2.336774 -4.805966 0.340239 + 12 H 1.0000 0 1.008 2.433359 -4.389538 0.346981 + 13 H 1.0000 0 1.008 6.192676 -1.875325 0.195103 + 14 H 1.0000 0 1.008 1.766280 3.740434 -0.270618 + 15 H 1.0000 0 1.008 -2.594658 5.196767 -0.398052 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 1.349322397524 0.00000000 0.00000000 - C 2 1 0 1.404266360403 120.94846667 0.00000000 - C 3 2 1 1.400389767473 119.75170447 180.17009288 - C 4 3 2 1.408749977191 120.57378491 359.94786757 - C 5 4 3 1.475647040582 120.80710279 179.84913301 - O 6 5 4 1.223005836230 124.78027904 180.02379908 - C 5 4 3 1.415669888282 119.85807463 359.94419664 - C 8 5 4 1.389142781543 119.69734113 0.00000000 - O 9 8 5 1.369873995215 125.75839595 180.01993493 - H 1 2 3 0.981198161549 106.50177057 179.98465822 - H 3 2 1 1.099421184915 118.37839705 0.12234650 - H 4 3 2 1.101647927313 120.12480428 179.98896318 - H 6 5 4 1.132888113126 114.09951568 0.16827562 - H 8 5 4 1.102555143933 118.09841686 179.96603295 - H 10 9 8 0.974161698210 109.83279115 359.16475882 + C 1 0 0 1.349322323170 0.00000000 0.00000000 + C 2 1 0 1.404266407369 120.94846750 0.00000000 + C 3 2 1 1.400389670336 119.75169663 180.17008798 + C 4 3 2 1.408750001745 120.57378183 359.94785146 + C 5 4 3 1.475646999315 120.80709770 179.84914522 + O 6 5 4 1.223005688664 124.78028624 180.02379203 + C 5 4 3 1.415669861810 119.85808091 359.94420738 + C 8 5 4 1.389142601621 119.69733654 0.00000000 + O 9 8 5 1.369873966926 125.75840002 180.01995181 + H 1 2 3 0.981198453904 106.50172395 179.98477048 + H 3 2 1 1.099421089898 118.37839606 0.12232943 + H 4 3 2 1.101647937811 120.12480606 179.98895619 + H 6 5 4 1.132888116797 114.09950224 0.16833651 + H 8 5 4 1.102555186778 118.09841679 179.96604999 + H 10 9 8 0.974161746595 109.83275725 359.16459630 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 2.549849797687 0.00000000 0.00000000 - C 2 1 0 2.653678840240 120.94846667 0.00000000 - C 3 2 1 2.646353141271 119.75170447 180.17009288 - C 4 3 2 2.662151648059 120.57378491 359.94786757 - C 5 4 3 2.788568777031 120.80710279 179.84913301 - O 6 5 4 2.311146090663 124.78027904 180.02379908 - C 5 4 3 2.675228384892 119.85807463 359.94419664 - C 8 5 4 2.625099418030 119.69734113 0.00000000 - O 9 8 5 2.588686688937 125.75839595 180.01993493 - H 1 2 3 1.854195808435 106.50177057 179.98465822 - H 3 2 1 2.077604945320 118.37839705 0.12234650 - H 4 3 2 2.081812878624 120.12480428 179.98896318 - H 6 5 4 2.140848274182 114.09951568 0.16827562 - H 8 5 4 2.083527269579 118.09841686 179.96603295 - H 10 9 8 1.840898819772 109.83279115 359.16475882 + C 1 0 0 2.549849657179 0.00000000 0.00000000 + C 2 1 0 2.653678928993 120.94846750 0.00000000 + C 3 2 1 2.646352957707 119.75169663 180.17008798 + C 4 3 2 2.662151694458 120.57378183 359.94785146 + C 5 4 3 2.788568699048 120.80709770 179.84914522 + O 6 5 4 2.311145811802 124.78028624 180.02379203 + C 5 4 3 2.675228334867 119.85808091 359.94420738 + C 8 5 4 2.625099078027 119.69733654 0.00000000 + O 9 8 5 2.588686635479 125.75840002 180.01995181 + H 1 2 3 1.854196360906 106.50172395 179.98477048 + H 3 2 1 2.077604765764 118.37839606 0.12232943 + H 4 3 2 2.081812898462 120.12480606 179.98895619 + H 6 5 4 2.140848281121 114.09950224 0.16833651 + H 8 5 4 2.083527350544 118.09841679 179.96604999 + H 10 9 8 1.840898911207 109.83275725 359.16459630 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - @@ -6319,15 +6568,15 @@ Checking whether 4 symmetric matrices of dimension 170 fit in memory MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) -Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.846568143352 Eh +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.846593805713 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.292e-04 -Time for diagonalization ... 0.003 sec +Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec -Total time needed ... 0.004 sec +Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION @@ -6348,36 +6597,48 @@ Total number of grid points ... 79633 Total number of batches ... 1252 Average number of points per batch ... 63 Average number of grid points per atom ... 4977 -Grids setup in 0.7 sec +Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) -SHARK setup successfully completed in 0.8 seconds +SHARK setup successfully completed in 0.3 seconds -Maximum memory used throughout the entire STARTUP-calculation: 33.2 MB +Maximum memory used throughout the entire STARTUP-calculation: 21.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** -Finished Guess after 0.1 sec -Maximum memory used throughout the entire GUESS-calculation: 11.9 MB +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 9.9 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** - 1 -495.0980599443152528 0.00e+00 1.59e-04 1.01e-02 2.05e-02 0.700 1.0 - 2 -495.0983087378179448 -2.49e-04 1.40e-04 8.97e-03 1.49e-02 0.700 0.8 + 1 -495.0980597939063159 0.00e+00 5.15e-04 1.01e-02 2.05e-02 0.700 0.1 + 2 -495.0983086302432525 -2.49e-04 4.55e-04 8.97e-03 1.49e-02 0.700 0.1 ***Turning on AO-DIIS*** - 3 -495.0984945056458741 -1.86e-04 1.07e-04 6.51e-03 1.04e-02 0.700 0.8 - 4 -495.0986243292849736 -1.30e-04 2.61e-04 1.55e-02 7.31e-03 0.000 0.8 + 3 -495.0984944299490849 -1.86e-04 3.46e-04 6.51e-03 1.04e-02 0.700 0.1 + 4 -495.0986242758938829 -1.30e-04 8.47e-04 1.55e-02 7.31e-03 0.000 0.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- - 5 -495.0989251640406223 -3.01e-04 9.57e-06 3.38e-04 1.28e-04 0.8 + 5 -495.0989251621710423 -3.01e-04 3.11e-05 3.38e-04 1.28e-04 0.1 *** Restarting incremental Fock matrix formation *** - 6 -495.0989253334664113 -1.69e-07 9.35e-06 3.14e-04 5.52e-05 1.0 - 7 -495.0989253599717017 -2.65e-08 5.38e-06 1.25e-04 4.05e-05 0.7 - 8 -495.0989253720162537 -1.20e-08 4.83e-06 1.43e-04 3.37e-05 0.7 - 9 -495.0989253853410332 -1.33e-08 3.27e-06 8.42e-05 1.69e-05 0.7 - 10 -495.0989253805561816 4.78e-09 2.84e-06 8.63e-05 1.93e-05 0.7 + 6 -495.0989253315912606 -1.69e-07 3.04e-05 3.15e-04 5.52e-05 0.1 + 7 -495.0989253578803186 -2.63e-08 1.75e-05 1.25e-04 4.05e-05 0.1 + 8 -495.0989253700043378 -1.21e-08 1.57e-05 1.43e-04 3.37e-05 0.1 + 9 -495.0989253832113377 -1.32e-08 1.06e-05 8.69e-05 1.69e-05 0.1 + 10 -495.0989253786148652 4.60e-09 9.24e-06 8.64e-05 1.93e-05 0.1 **** Energy Check signals convergence **** ***************************************************** @@ -6391,43 +6652,43 @@ Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Tim TOTAL SCF ENERGY ---------------- -Total Energy : -495.09892539203696 Eh -13472.32668 eV +Total Energy : -495.09892539019762 Eh -13472.32668 eV Components: -Nuclear Repulsion : 487.84656814335227 Eh 13274.98001 eV -Electronic Energy : -982.94549353538923 Eh -26747.30669 eV -One Electron Energy: -1641.79120224286180 Eh -44675.40987 eV -Two Electron Energy: 658.84570870747257 Eh 17928.10318 eV +Nuclear Repulsion : 487.84659380571321 Eh 13274.98070 eV +Electronic Energy : -982.94551919591083 Eh -26747.30738 eV +One Electron Energy: -1641.79125258409772 Eh -44675.41124 eV +Two Electron Energy: 658.84573338818689 Eh 17928.10385 eV Virial components: -Potential Energy : -985.76633206404438 Eh -26824.06560 eV -Kinetic Energy : 490.66740667200742 Eh 13351.73892 eV -Virial Ratio : 2.00903161420500 +Potential Energy : -985.76633359477637 Eh -26824.06565 eV +Kinetic Energy : 490.66740820457869 Eh 13351.73897 eV +Virial Ratio : 2.00903161104960 DFT components: -N(Alpha) : 36.000004737070 electrons -N(Beta) : 36.000004737070 electrons -N(Total) : 72.000009474139 electrons -E(X) : -62.861192221974 Eh -E(C) : -2.433117090876 Eh -E(XC) : -65.294309312850 Eh +N(Alpha) : 36.000004737129 electrons +N(Beta) : 36.000004737129 electrons +N(Total) : 72.000009474258 electrons +E(X) : -62.861192490621 Eh +E(C) : -2.433117122550 Eh +E(XC) : -65.294309613171 Eh --------------- SCF CONVERGENCE --------------- - Last Energy change ... -4.7849e-09 Tolerance : 1.0000e-08 - Last MAX-Density change ... 8.6322e-05 Tolerance : 1.0000e-07 - Last RMS-Density change ... 2.8433e-06 Tolerance : 5.0000e-09 - Last DIIS Error ... 1.2787e-04 Tolerance : 5.0000e-07 - Last Orbital Gradient ... 1.9258e-05 Tolerance : 1.0000e-05 - Last Orbital Rotation ... 7.6472e-05 Tolerance : 1.0000e-05 + Last Energy change ... -4.5965e-09 Tolerance : 1.0000e-08 + Last MAX-Density change ... 8.6351e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 9.2371e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 1.2789e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.9260e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 7.6494e-05 Tolerance : 1.0000e-05 -Total SCF time: 0 days 0 hours 0 min 8 sec -Finished LeanSCF after 8.9 sec +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.2 sec -Maximum memory used throughout the entire LEANSCF-calculation: 18.2 MB +Maximum memory used throughout the entire LEANSCF-calculation: 10.3 MB ------------------------------------------------------------------------------- @@ -6436,22 +6697,28 @@ Maximum memory used throughout the entire LEANSCF-calculation: 18.2 MB DFTD4 V3.4.0 ------------------------------------------------------------------------------- ------------------------- ---------------- -Dispersion correction -0.016880978 +Dispersion correction -0.016880979 ------------------------- ---------------- ------------------------- -------------------- -FINAL SINGLE POINT ENERGY -495.115806370324 +FINAL SINGLE POINT ENERGY -495.115806369497 ------------------------- -------------------- + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) -HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) -Split-RIJ-J gradient (SHARK) ... done ( 1.1 sec) -XC gradient ... done ( 4.4 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- @@ -6476,12 +6743,12 @@ DISPERSION GRADIENT 16 H : -0.000033452 0.000103746 -0.000007652 Difference to translation invariance: - : 0.0000000000 0.0000000000 -0.0000000000 + : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: - : 0.0000000000 0.0000000000 -0.0000000000 + : 0.0000000000 0.0000000000 0.0000000000 -Norm of the Dispersion gradient ... 0.0011205959 +Norm of the Dispersion gradient ... 0.0011205960 RMS gradient ... 0.0001617441 MAX gradient ... 0.0003908914 @@ -6489,45 +6756,45 @@ MAX gradient ... 0.0003908914 CARTESIAN GRADIENT ------------------ - 1 O : 0.000538346 -0.000304694 0.000080572 - 2 C : -0.001370382 0.000451952 0.000134526 - 3 C : -0.000133274 -0.000080542 -0.000021845 - 4 C : 0.000126289 -0.000172318 0.000106749 - 5 C : -0.000093071 0.000266208 -0.000181348 - 6 C : 0.000202704 -0.000223520 0.000363833 - 7 O : -0.000293956 -0.000111832 -0.000103015 - 8 C : 0.000091244 0.000536164 -0.000016547 - 9 C : -0.000110196 0.000216875 -0.000288227 - 10 O : 0.000633543 -0.000554135 -0.000019446 - 11 H : 0.000315261 0.000041639 -0.000002799 - 12 H : 0.000032013 -0.000024258 -0.000053151 - 13 H : 0.000046777 0.000017941 -0.000040823 - 14 H : 0.000137196 0.000033702 -0.000099377 - 15 H : 0.000080551 -0.000004720 0.000054104 - 16 H : -0.000203044 -0.000088462 0.000086795 + 1 O : 0.000538463 -0.000304971 0.000080619 + 2 C : -0.001370426 0.000452096 0.000134544 + 3 C : -0.000133221 -0.000080631 -0.000021868 + 4 C : 0.000126219 -0.000172337 0.000106760 + 5 C : -0.000093080 0.000266227 -0.000181395 + 6 C : 0.000202784 -0.000223312 0.000363941 + 7 O : -0.000294061 -0.000112028 -0.000103042 + 8 C : 0.000091108 0.000536129 -0.000016544 + 9 C : -0.000110101 0.000216910 -0.000288211 + 10 O : 0.000633487 -0.000554234 -0.000019461 + 11 H : 0.000315255 0.000041877 -0.000002855 + 12 H : 0.000032036 -0.000024201 -0.000053151 + 13 H : 0.000046777 0.000017932 -0.000040821 + 14 H : 0.000137175 0.000033702 -0.000099424 + 15 H : 0.000080560 -0.000004698 0.000054091 + 16 H : -0.000202975 -0.000088459 0.000086816 Difference to translation invariance: - : 0.0000000000 -0.0000000000 0.0000000000 + : -0.0000000000 -0.0000000000 0.0000000000 Difference to rotation invariance: - : 0.0000652435 -0.0000955582 0.0001091076 + : 0.0000652390 -0.0000955654 0.0001090997 -Norm of the Cartesian gradient ... 0.0020902947 -RMS gradient ... 0.0003017081 -MAX gradient ... 0.0013703816 +Norm of the Cartesian gradient ... 0.0020904537 +RMS gradient ... 0.0003017310 +MAX gradient ... 0.0013704257 ------- TIMINGS ------- -Total SCF gradient time .... 5.734 sec +Total SCF gradient time .... 0.417 sec -Densities .... 0.001 sec ( 0.0%) -One electron gradient .... 0.203 sec ( 3.5%) -RI-J Coulomb gradient .... 1.087 sec ( 19.0%) -XC gradient .... 4.412 sec ( 76.9%) +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.013 sec ( 3.2%) +RI-J Coulomb gradient .... 0.104 sec ( 25.0%) +XC gradient .... 0.258 sec ( 61.8%) -Maximum memory used throughout the entire SCFGRAD-calculation: 31.7 MB +Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ @@ -6543,39 +6810,39 @@ Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 71 -Current Energy .... -495.115806370 Eh -Current gradient norm .... 0.002090295 Eh/bohr +Current Energy .... -495.115806369 Eh +Current gradient norm .... 0.002090454 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done -Last element of RFO vector .... 0.999797351 +Last element of RFO vector .... 0.999797277 Lowest eigenvalues of augmented Hessian: - -0.000008829 0.004869432 0.014062351 0.016609189 0.023028268 -Length of the computed step .... 0.020135077 -The final length of the internal step .... 0.020135077 + -0.000008830 0.004869398 0.014062354 0.016609679 0.023028252 +Length of the computed step .... 0.020138742 +The final length of the internal step .... 0.020138742 Converting the step to Cartesian space: - Initial RMS(Int)= 0.0023895940 + Initial RMS(Int)= 0.0023900289 Transforming coordinates: - Iter 0: RMS(Cart)= 0.0027079468 RMS(Int)= 0.7456530942 + Iter 0: RMS(Cart)= 0.0027083218 RMS(Int)= 0.7456530844 done Storing new coordinates .... done -The predicted energy change is .... -0.000004416 -Previously predicted energy change .... -0.000049395 -Actually observed energy change .... -0.000054791 -Ratio of predicted to observed change .... 1.109242731 +The predicted energy change is .... -0.000004417 +Previously predicted energy change .... -0.000049403 +Actually observed energy change .... -0.000054802 +Ratio of predicted to observed change .... 1.109267323 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- - Energy change -0.0000547914 0.0000050000 NO - RMS gradient 0.0001999897 0.0001000000 NO - MAX gradient 0.0008321270 0.0003000000 NO - RMS step 0.0023895940 0.0020000000 NO - MAX step 0.0138318315 0.0040000000 NO + Energy change -0.0000548016 0.0000050000 NO + RMS gradient 0.0002000042 0.0001000000 NO + MAX gradient 0.0008322348 0.0003000000 NO + RMS step 0.0023900289 0.0020000000 NO + MAX step 0.0138344771 0.0040000000 NO ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0007 Max(Angles) 0.08 @@ -6594,12 +6861,12 @@ The optimization has not yet converged - more geometry cycles are needed 1. B(C 1,O 0) 1.3493 -0.000832 0.0007 1.3500 2. B(C 2,C 1) 1.4043 0.000124 -0.0001 1.4042 3. B(C 3,C 2) 1.4004 0.000193 -0.0001 1.4003 - 4. B(C 4,C 3) 1.4087 0.000162 -0.0002 1.4086 + 4. B(C 4,C 3) 1.4088 0.000162 -0.0002 1.4086 5. B(C 5,C 4) 1.4756 0.000016 -0.0000 1.4756 6. B(O 6,C 5) 1.2230 -0.000236 0.0001 1.2231 7. B(C 7,C 4) 1.4157 0.000131 -0.0001 1.4156 8. B(C 8,C 7) 1.3891 0.000134 -0.0001 1.3890 - 9. B(C 8,C 1) 1.4268 0.000103 -0.0000 1.4267 + 9. B(C 8,C 1) 1.4268 0.000102 -0.0000 1.4267 10. B(O 9,C 8) 1.3699 -0.000770 0.0006 1.3705 11. B(H 10,O 0) 0.9812 -0.000071 0.0000 0.9812 12. B(H 11,C 2) 1.0994 0.000004 -0.0000 1.0994 @@ -6630,7 +6897,7 @@ The optimization has not yet converged - more geometry cycles are needed 37. A(C 1,C 8,O 9) 113.78 -0.000417 0.05 113.83 38. A(C 1,C 8,C 7) 120.46 0.000346 -0.05 120.41 39. A(C 8,O 9,H 15) 109.83 0.000238 -0.05 109.79 - 40. D(C 2,C 1,O 0,H 10) 179.98 0.000006 -0.04 179.94 + 40. D(C 2,C 1,O 0,H 10) 179.98 0.000006 -0.05 179.94 41. D(C 8,C 1,O 0,H 10) -0.08 -0.000008 -0.04 -0.11 42. D(H 11,C 2,C 1,C 8) -179.82 0.000052 -0.11 -179.92 43. D(C 3,C 2,C 1,O 0) -179.83 0.000042 -0.14 -179.97 @@ -6646,7 +6913,7 @@ The optimization has not yet converged - more geometry cycles are needed 53. D(C 5,C 4,C 3,C 2) 179.85 -0.000036 0.08 179.93 54. D(H 13,C 5,C 4,C 7) -179.93 0.000089 -0.04 -179.96 55. D(H 13,C 5,C 4,C 3) 0.17 0.000107 -0.07 0.10 - 56. D(O 6,C 5,C 4,C 7) -0.07 -0.000115 0.06 -0.01 + 56. D(O 6,C 5,C 4,C 7) -0.07 -0.000116 0.06 -0.01 57. D(O 6,C 5,C 4,C 3) -179.98 -0.000098 0.03 -179.94 58. D(H 14,C 7,C 4,C 5) 0.06 -0.000005 -0.00 0.06 59. D(H 14,C 7,C 4,C 3) 179.97 -0.000022 0.02 179.99 @@ -6665,19 +6932,19 @@ The optimization has not yet converged - more geometry cycles are needed ---------------------------------------------------------------------------- Geometry step timings: -Preparation and reading OPT file: 0.000 s ( 1.339 %) -Internal coordinates : 0.000 s ( 1.721 %) -B/P matrices and projection : 0.001 s (27.621 %) -Hessian update/contruction : 0.000 s (12.777 %) -Making the step : 0.001 s (23.757 %) -Converting the step to Cartesian: 0.000 s ( 2.907 %) -Storing new data : 0.000 s ( 2.028 %) -Checking convergence : 0.000 s ( 3.175 %) -Final printing : 0.001 s (24.675 %) -Total time : 0.003 s +Preparation and reading OPT file: 0.000 s ( 0.957 %) +Internal coordinates : 0.000 s ( 1.027 %) +B/P matrices and projection : 0.001 s (31.552 %) +Hessian update/contruction : 0.000 s ( 9.848 %) +Making the step : 0.001 s (24.504 %) +Converting the step to Cartesian: 0.000 s ( 0.700 %) +Storing new data : 0.000 s ( 0.397 %) +Checking convergence : 0.000 s ( 0.607 %) +Final printing : 0.001 s (30.362 %) +Total time : 0.004 s -Time for energy+gradient : 15.685 s -Time for complete geometry iter : 15.714 s +Time for energy+gradient : 4.194 s +Time for complete geometry iter : 4.808 s ************************************************************* * GEOMETRY OPTIMIZATION CYCLE 12 * @@ -6687,18 +6954,18 @@ CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O -2.901136 -0.516651 0.016031 C -1.554790 -0.417059 0.018747 - C -0.746293 -1.561461 0.110600 + C -0.746293 -1.561461 0.110601 C 0.647746 -1.429270 0.112007 C 1.246765 -0.157607 0.021492 C 2.715124 -0.011381 0.024055 O 3.311363 1.053985 -0.049892 C 0.435068 0.998410 -0.071920 - C -0.948096 0.870896 -0.074289 + C -0.948096 0.870896 -0.074288 O -1.847213 1.901658 -0.159733 - H -3.249412 0.398018 -0.054135 + H -3.249412 0.398018 -0.054136 H -1.236188 -2.543246 0.180013 H 1.287608 -2.323155 0.183782 - H 3.276741 -0.992230 0.101504 + H 3.276741 -0.992230 0.101503 H 0.934472 1.978911 -0.141259 H -1.371760 2.750183 -0.217001 @@ -6706,20 +6973,20 @@ CARTESIAN COORDINATES (ANGSTROEM) CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z - 0 O 8.0000 0 15.999 -5.482353 -0.976330 0.030293 - 1 C 6.0000 0 12.011 -2.938128 -0.788127 0.035426 + 0 O 8.0000 0 15.999 -5.482353 -0.976330 0.030294 + 1 C 6.0000 0 12.011 -2.938128 -0.788127 0.035427 2 C 6.0000 0 12.011 -1.410289 -2.950734 0.209005 - 3 C 6.0000 0 12.011 1.224063 -2.700930 0.211662 - 4 C 6.0000 0 12.011 2.356045 -0.297833 0.040614 + 3 C 6.0000 0 12.011 1.224063 -2.700930 0.211663 + 4 C 6.0000 0 12.011 2.356044 -0.297833 0.040614 5 C 6.0000 0 12.011 5.130841 -0.021507 0.045457 - 6 O 8.0000 0 15.999 6.257569 1.991743 -0.094282 + 6 O 8.0000 0 15.999 6.257568 1.991743 -0.094282 7 C 6.0000 0 12.011 0.822159 1.886722 -0.135910 8 C 6.0000 0 12.011 -1.791642 1.645754 -0.140385 9 O 8.0000 0 15.999 -3.490727 3.593613 -0.301851 - 10 H 1.0000 0 1.008 -6.140500 0.752145 -0.102301 - 11 H 1.0000 0 1.008 -2.336057 -4.806038 0.340174 + 10 H 1.0000 0 1.008 -6.140499 0.752145 -0.102302 + 11 H 1.0000 0 1.008 -2.336057 -4.806039 0.340175 12 H 1.0000 0 1.008 2.433227 -4.390127 0.347298 - 13 H 1.0000 0 1.008 6.192143 -1.875042 0.191814 + 13 H 1.0000 0 1.008 6.192143 -1.875042 0.191813 14 H 1.0000 0 1.008 1.765897 3.739600 -0.266941 15 H 1.0000 0 1.008 -2.592250 5.197093 -0.410072 @@ -6727,42 +6994,48 @@ CARTESIAN COORDINATES (A.U.) INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 1.350027021230 0.00000000 0.00000000 - C 2 1 0 1.404194736599 120.94482277 0.00000000 - C 3 2 1 1.400293163254 119.75752695 180.03628576 - C 4 3 2 1.408596871162 120.56533199 359.97437559 - C 5 4 3 1.475624326268 120.83148817 179.92760215 - O 6 5 4 1.223099851509 124.84030545 180.05743729 - C 5 4 3 1.415610493766 119.84370044 0.00000000 - C 8 5 4 1.389031232826 119.74324750 359.97218155 - O 9 8 5 1.370468198947 125.75742068 180.03309450 - H 1 2 3 0.981243987579 106.57939308 179.93946454 - H 3 2 1 1.099416610286 118.38258832 0.02613689 - H 4 3 2 1.101637628868 120.11253313 180.00230472 - H 6 5 4 1.132905850562 114.05511063 0.10239481 - H 8 5 4 1.102539980023 118.07699735 179.99156669 - H 10 9 8 0.974336040691 109.78711999 359.84138046 + C 1 0 0 1.350027001570 0.00000000 0.00000000 + C 2 1 0 1.404194772302 120.94482111 0.00000000 + C 3 2 1 1.400293138068 119.75752696 180.03628474 + C 4 3 2 1.408596894799 120.56532807 359.97437006 + C 5 4 3 1.475624346022 120.83148434 179.92760362 + O 6 5 4 1.223099831312 124.84030262 180.05744143 + C 5 4 3 1.415610466395 119.84370544 0.00000000 + C 8 5 4 1.389031210565 119.74324305 359.97218087 + O 9 8 5 1.370468181441 125.75741538 180.03309372 + H 1 2 3 0.981244045503 106.57937406 179.93950284 + H 3 2 1 1.099416596024 118.38259051 0.02613551 + H 4 3 2 1.101637621940 120.11253334 180.00230312 + H 6 5 4 1.132905851266 114.05511191 0.10240829 + H 8 5 4 1.102539986473 118.07699507 179.99156834 + H 10 9 8 0.974336055170 109.78710686 359.84139294 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 2.551181343519 0.00000000 0.00000000 - C 2 1 0 2.653543490867 120.94482277 0.00000000 - C 3 2 1 2.646170585753 119.75752695 180.03628576 - C 4 3 2 2.661862319594 120.56533199 359.97437559 - C 5 4 3 2.788525853199 120.83148817 179.92760215 - O 6 5 4 2.311323753791 124.84030545 180.05743729 - C 5 4 3 2.675116145523 119.84370044 0.00000000 - C 8 5 4 2.624888621505 119.74324750 359.97218155 - O 9 8 5 2.589809571257 125.75742068 180.03309450 - H 1 2 3 1.854282407082 106.57939308 179.93946454 - H 3 2 1 2.077596300524 118.38258832 0.02613689 - H 4 3 2 2.081793417382 120.11253313 180.00230472 - H 6 5 4 2.140881793080 114.05511063 0.10239481 - H 8 5 4 2.083498613942 118.07699735 179.99156669 - H 10 9 8 1.841228279314 109.78711999 359.84138046 + C 1 0 0 2.551181306367 0.00000000 0.00000000 + C 2 1 0 2.653543558334 120.94482111 0.00000000 + C 3 2 1 2.646170538157 119.75752696 180.03628474 + C 4 3 2 2.661862364261 120.56532807 359.97437006 + C 5 4 3 2.788525890528 120.83148434 179.92760362 + O 6 5 4 2.311323715624 124.84030262 180.05744143 + C 5 4 3 2.675116093799 119.84370544 0.00000000 + C 8 5 4 2.624888579437 119.74324305 359.97218087 + O 9 8 5 2.589809538176 125.75741538 180.03309372 + H 1 2 3 1.854282516541 106.57937406 179.93950284 + H 3 2 1 2.077596273574 118.38259051 0.02613551 + H 4 3 2 2.081793404291 120.11253334 180.00230312 + H 6 5 4 2.140881794410 114.05511191 0.10240829 + H 8 5 4 2.083498626131 118.07699507 179.99156834 + H 10 9 8 1.841228306677 109.78710686 359.84139294 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - @@ -6835,15 +7108,15 @@ Checking whether 4 symmetric matrices of dimension 170 fit in memory MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) -Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.794486797505 Eh +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.794493164343 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.288e-04 -Time for diagonalization ... 0.003 sec +Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec -Total time needed ... 0.004 sec +Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION @@ -6864,16 +7137,28 @@ Total number of grid points ... 79630 Total number of batches ... 1253 Average number of points per batch ... 63 Average number of grid points per atom ... 4977 -Grids setup in 0.7 sec +Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) -SHARK setup successfully completed in 0.8 seconds +SHARK setup successfully completed in 0.3 seconds -Maximum memory used throughout the entire STARTUP-calculation: 33.2 MB +Maximum memory used throughout the entire STARTUP-calculation: 21.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ Occupation numbers will be reassigned to an Aufbau configuration **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** -Finished Guess after 0.1 sec -Maximum memory used throughout the entire GUESS-calculation: 11.9 MB +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 9.9 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- @@ -6882,15 +7167,15 @@ Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- - 1 -495.0989087170556218 0.00e+00 1.40e-04 5.08e-03 2.01e-04 1.0 + 1 -495.0989087086957170 0.00e+00 4.55e-04 5.08e-03 2.01e-04 0.1 *** Restarting incremental Fock matrix formation *** - 2 -495.0989311347248645 -2.24e-05 4.59e-05 1.48e-03 1.67e-04 1.0 - 3 -495.0989323456064426 -1.21e-06 2.47e-05 5.42e-04 9.33e-05 0.8 - 4 -495.0989318062856341 5.39e-07 2.04e-05 5.22e-04 1.60e-04 0.8 - 5 -495.0989325812010406 -7.75e-07 6.63e-06 1.29e-04 2.54e-05 0.8 - 6 -495.0989324981473487 8.31e-08 4.76e-06 8.77e-05 5.11e-05 0.7 - 7 -495.0989326010358695 -1.03e-07 1.23e-06 2.37e-05 3.96e-06 0.8 - 8 -495.0989325994096930 1.63e-09 7.88e-07 1.74e-05 9.10e-06 0.7 + 2 -495.0989311340155155 -2.24e-05 1.49e-04 1.48e-03 1.67e-04 0.1 + 3 -495.0989323453787847 -1.21e-06 8.02e-05 5.42e-04 9.32e-05 0.1 + 4 -495.0989318058112758 5.40e-07 6.63e-05 5.22e-04 1.60e-04 0.1 + 5 -495.0989325807403247 -7.75e-07 2.15e-05 1.28e-04 2.54e-05 0.1 + 6 -495.0989324979559569 8.28e-08 1.55e-05 8.77e-05 5.11e-05 0.1 + 7 -495.0989326007414775 -1.03e-07 3.97e-06 2.37e-05 3.96e-06 0.1 + 8 -495.0989325991606620 1.58e-09 2.56e-06 1.74e-05 9.10e-06 0.1 **** Energy Check signals convergence **** ***************************************************** @@ -6904,43 +7189,43 @@ Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Tim TOTAL SCF ENERGY ---------------- -Total Energy : -495.09893260346786 Eh -13472.32688 eV +Total Energy : -495.09893260373860 Eh -13472.32688 eV Components: -Nuclear Repulsion : 487.79448679750470 Eh 13273.56280 eV -Electronic Energy : -982.89341940097256 Eh -26745.88968 eV -One Electron Energy: -1641.68752626030368 Eh -44672.58870 eV -Two Electron Energy: 658.79410685933112 Eh 17926.69902 eV +Nuclear Repulsion : 487.79449316434261 Eh 13273.56297 eV +Electronic Energy : -982.89342576808122 Eh -26745.88985 eV +One Electron Energy: -1641.68753869710940 Eh -44672.58904 eV +Two Electron Energy: 658.79411292902819 Eh 17926.69919 eV Virial components: -Potential Energy : -985.76365391127558 Eh -26823.99273 eV -Kinetic Energy : 490.66472130780772 Eh 13351.66585 eV -Virial Ratio : 2.00903715124218 +Potential Energy : -985.76365435139473 Eh -26823.99274 eV +Kinetic Energy : 490.66472174765607 Eh 13351.66586 eV +Virial Ratio : 2.00903715033820 DFT components: -N(Alpha) : 36.000004318802 electrons -N(Beta) : 36.000004318802 electrons -N(Total) : 72.000008637604 electrons -E(X) : -62.860565613710 Eh -E(C) : -2.433047836895 Eh -E(XC) : -65.293613450605 Eh +N(Alpha) : 36.000004318813 electrons +N(Beta) : 36.000004318813 electrons +N(Total) : 72.000008637627 electrons +E(X) : -62.860565680381 Eh +E(C) : -2.433047843108 Eh +E(XC) : -65.293613523489 Eh --------------- SCF CONVERGENCE --------------- - Last Energy change ... -1.6262e-09 Tolerance : 1.0000e-08 + Last Energy change ... -1.5808e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.7377e-05 Tolerance : 1.0000e-07 - Last RMS-Density change ... 7.8807e-07 Tolerance : 5.0000e-09 - Last DIIS Error ... 2.9944e-03 Tolerance : 5.0000e-07 - Last Orbital Gradient ... 9.1024e-06 Tolerance : 1.0000e-05 - Last Orbital Rotation ... 1.9777e-05 Tolerance : 1.0000e-05 + Last RMS-Density change ... 2.5583e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.9951e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 9.1033e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.9783e-05 Tolerance : 1.0000e-05 -Total SCF time: 0 days 0 hours 0 min 7 sec -Finished LeanSCF after 7.4 sec +Total SCF time: 0 days 0 hours 0 min 1 sec +Finished LeanSCF after 1.0 sec -Maximum memory used throughout the entire LEANSCF-calculation: 18.2 MB +Maximum memory used throughout the entire LEANSCF-calculation: 10.3 MB ------------------------------------------------------------------------------- @@ -6954,17 +7239,23 @@ Dispersion correction -0.016879614 ------------------------- -------------------- -FINAL SINGLE POINT ENERGY -495.115812217373 +FINAL SINGLE POINT ENERGY -495.115812217911 ------------------------- -------------------- + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Nuc. rep. gradient (SHARK) ... done ( 0.0 sec) -HCore & Overlap gradient (SHARK) ... done ( 0.2 sec) -Split-RIJ-J gradient (SHARK) ... done ( 1.1 sec) -XC gradient ... done ( 4.3 sec) +HCore & Overlap gradient (SHARK) ... done ( 0.0 sec) +Split-RIJ-J gradient (SHARK) ... done ( 0.1 sec) +XC gradient ... done ( 0.3 sec) Dispersion correction ... done ( 0.0 sec) ------------------- @@ -6989,10 +7280,10 @@ DISPERSION GRADIENT 16 H : -0.000033500 0.000103617 -0.000008001 Difference to translation invariance: - : 0.0000000000 0.0000000000 -0.0000000000 + : 0.0000000000 0.0000000000 0.0000000000 Difference to rotation invariance: - : -0.0000000000 -0.0000000000 -0.0000000000 + : -0.0000000000 -0.0000000000 0.0000000000 Norm of the Dispersion gradient ... 0.0011204421 RMS gradient ... 0.0001617219 @@ -7002,45 +7293,45 @@ MAX gradient ... 0.0003908917 CARTESIAN GRADIENT ------------------ - 1 O : 0.000108028 -0.000216987 -0.000009119 - 2 C : -0.000590710 0.000180399 0.000056276 - 3 C : -0.000042271 -0.000035274 -0.000006734 - 4 C : 0.000085957 -0.000070502 0.000054595 - 5 C : -0.000091707 0.000051287 -0.000088762 - 6 C : 0.000006682 -0.000157823 0.000133160 - 7 O : -0.000070269 0.000001177 -0.000030387 - 8 C : -0.000009545 0.000308649 0.000007808 - 9 C : 0.000125615 0.000073014 -0.000095052 - 10 O : 0.000237128 -0.000236297 0.000003090 - 11 H : 0.000114006 0.000092362 0.000024206 - 12 H : 0.000049058 -0.000030377 -0.000020376 - 13 H : 0.000022470 0.000011296 -0.000019581 - 14 H : 0.000110300 0.000030121 -0.000035434 - 15 H : 0.000060535 -0.000032044 0.000020139 - 16 H : -0.000115280 0.000031001 0.000006170 + 1 O : 0.000108049 -0.000217066 -0.000009105 + 2 C : -0.000590744 0.000180481 0.000056280 + 3 C : -0.000042257 -0.000035296 -0.000006740 + 4 C : 0.000085958 -0.000070534 0.000054604 + 5 C : -0.000091744 0.000051325 -0.000088776 + 6 C : 0.000006706 -0.000157809 0.000133177 + 7 O : -0.000070291 0.000001152 -0.000030390 + 8 C : -0.000009564 0.000308663 0.000007811 + 9 C : 0.000125619 0.000072996 -0.000095055 + 10 O : 0.000237122 -0.000236327 0.000003096 + 11 H : 0.000114024 0.000092410 0.000024192 + 12 H : 0.000049068 -0.000030372 -0.000020377 + 13 H : 0.000022463 0.000011296 -0.000019581 + 14 H : 0.000110301 0.000030122 -0.000035441 + 15 H : 0.000060544 -0.000032041 0.000020137 + 16 H : -0.000115255 0.000031000 0.000006171 Difference to translation invariance: - : -0.0000000000 -0.0000000000 -0.0000000000 + : 0.0000000000 -0.0000000000 -0.0000000000 Difference to rotation invariance: - : 0.0000681307 -0.0000902255 0.0001176094 + : 0.0000681293 -0.0000902235 0.0001176158 -Norm of the Cartesian gradient ... 0.0009097217 -RMS gradient ... 0.0001313070 -MAX gradient ... 0.0005907096 +Norm of the Cartesian gradient ... 0.0009098097 +RMS gradient ... 0.0001313197 +MAX gradient ... 0.0005907442 ------- TIMINGS ------- -Total SCF gradient time .... 5.606 sec +Total SCF gradient time .... 0.427 sec -Densities .... 0.000 sec ( 0.0%) -One electron gradient .... 0.204 sec ( 3.6%) -RI-J Coulomb gradient .... 1.115 sec ( 19.9%) -XC gradient .... 4.256 sec ( 75.9%) +Densities .... 0.000 sec ( 0.1%) +One electron gradient .... 0.026 sec ( 6.1%) +RI-J Coulomb gradient .... 0.112 sec ( 26.3%) +XC gradient .... 0.258 sec ( 60.3%) -Maximum memory used throughout the entire SCFGRAD-calculation: 31.7 MB +Maximum memory used throughout the entire SCFGRAD-calculation: 29.6 MB ------------------------------------------------------------------------------ ORCA GEOMETRY RELAXATION STEP ------------------------------------------------------------------------------ @@ -7056,39 +7347,39 @@ Transforming gradient to internals .... done Projecting the internal gradient .... done Number of atoms .... 16 Number of internal coordinates .... 71 -Current Energy .... -495.115812217 Eh -Current gradient norm .... 0.000909722 Eh/bohr +Current Energy .... -495.115812218 Eh +Current gradient norm .... 0.000909810 Eh/bohr Maximum allowed component of the step .... 0.300 Current trust radius .... 0.700 Updating the Hessian (BFGS) .... done Forming the augmented Hessian .... done Diagonalizing the augmented Hessian .... done -Last element of RFO vector .... 0.999978180 +Last element of RFO vector .... 0.999978183 Lowest eigenvalues of augmented Hessian: - -0.000002401 0.005034638 0.014065994 0.016866160 0.022666368 -Length of the computed step .... 0.006606116 -The final length of the internal step .... 0.006606116 + -0.000002401 0.005034700 0.014065991 0.016866535 0.022666514 +Length of the computed step .... 0.006605759 +The final length of the internal step .... 0.006605759 Converting the step to Cartesian space: - Initial RMS(Int)= 0.0007840017 + Initial RMS(Int)= 0.0007839593 Transforming coordinates: - Iter 0: RMS(Cart)= 0.0011580319 RMS(Int)= 1.8262967405 + Iter 0: RMS(Cart)= 0.0011578891 RMS(Int)= 1.8262967676 done Storing new coordinates .... done The predicted energy change is .... -0.000001201 -Previously predicted energy change .... -0.000004416 -Actually observed energy change .... -0.000005847 -Ratio of predicted to observed change .... 1.323989530 +Previously predicted energy change .... -0.000004417 +Actually observed energy change .... -0.000005848 +Ratio of predicted to observed change .... 1.324088958 New trust radius .... 0.700000000 .--------------------. ----------------------|Geometry convergence|------------------------- Item value Tolerance Converged --------------------------------------------------------------------- - Energy change -0.0000058470 0.0000050000 NO - RMS gradient 0.0000864511 0.0001000000 YES - MAX gradient 0.0002591405 0.0003000000 YES - RMS step 0.0007840017 0.0020000000 YES - MAX step 0.0030769422 0.0040000000 YES + Energy change -0.0000058484 0.0000050000 NO + RMS gradient 0.0000864563 0.0001000000 YES + MAX gradient 0.0002592046 0.0003000000 YES + RMS step 0.0007839593 0.0020000000 YES + MAX step 0.0030768087 0.0040000000 YES ------------------------------------------------------------------------- ........................................................ Max(Bonds) 0.0003 Max(Angles) 0.06 @@ -7188,16 +7479,16 @@ New trust radius .... 0.700000000 ---------------------------------------------------------------------------- Geometry step timings: -Preparation and reading OPT file: 0.000 s ( 1.219 %) -Internal coordinates : 0.000 s ( 2.216 %) -B/P matrices and projection : 0.001 s (26.957 %) -Hessian update/contruction : 0.000 s (13.368 %) -Making the step : 0.001 s (23.375 %) -Converting the step to Cartesian: 0.000 s ( 2.659 %) -Storing new data : 0.000 s ( 1.994 %) -Checking convergence : 0.000 s ( 3.619 %) -Final printing : 0.001 s (24.557 %) -Total time : 0.003 s +Preparation and reading OPT file: 0.000 s ( 0.298 %) +Internal coordinates : 0.000 s ( 0.298 %) +B/P matrices and projection : 0.000 s ( 7.431 %) +Hessian update/contruction : 0.000 s ( 3.020 %) +Making the step : 0.000 s ( 7.332 %) +Converting the step to Cartesian: 0.000 s ( 0.616 %) +Storing new data : 0.000 s ( 0.318 %) +Checking convergence : 0.000 s ( 0.497 %) +Final printing : 0.004 s (80.191 %) +Total time : 0.005 s ******************************************************* *** FINAL ENERGY EVALUATION AT THE STATIONARY POINT *** *** (AFTER 12 CYCLES) *** @@ -7211,7 +7502,7 @@ CARTESIAN COORDINATES (ANGSTROEM) C 0.647893 -1.429232 0.112303 C 1.246837 -0.157587 0.021780 C 2.715112 -0.011057 0.023231 - O 3.311932 1.053958 -0.050869 + O 3.311932 1.053959 -0.050869 C 0.434785 0.998108 -0.071372 C -0.948367 0.871045 -0.073112 O -1.847214 1.902543 -0.158109 @@ -7226,17 +7517,17 @@ CARTESIAN COORDINATES (ANGSTROEM) CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z - 0 O 8.0000 0 15.999 -5.482297 -0.976847 0.028113 + 0 O 8.0000 0 15.999 -5.482298 -0.976847 0.028114 1 C 6.0000 0 12.011 -2.937475 -0.788263 0.035191 2 C 6.0000 0 12.011 -1.409837 -2.950650 0.209562 3 C 6.0000 0 12.011 1.224341 -2.700857 0.212222 4 C 6.0000 0 12.011 2.356181 -0.297796 0.041159 5 C 6.0000 0 12.011 5.130818 -0.020895 0.043901 6 O 8.0000 0 15.999 6.258644 1.991693 -0.096128 - 7 C 6.0000 0 12.011 0.821625 1.886150 -0.134873 - 8 C 6.0000 0 12.011 -1.792154 1.646037 -0.138161 + 7 C 6.0000 0 12.011 0.821625 1.886150 -0.134874 + 8 C 6.0000 0 12.011 -1.792154 1.646036 -0.138161 9 O 8.0000 0 15.999 -3.490729 3.595286 -0.298782 - 10 H 1.0000 0 1.008 -6.142391 0.750585 -0.105767 + 10 H 1.0000 0 1.008 -6.142391 0.750585 -0.105766 11 H 1.0000 0 1.008 -2.336006 -4.805712 0.341082 12 H 1.0000 0 1.008 2.433286 -4.390156 0.348584 13 H 1.0000 0 1.008 6.190886 -1.875057 0.191013 @@ -7247,41 +7538,41 @@ CARTESIAN COORDINATES (A.U.) INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 1.350359722857 0.00000000 0.00000000 - C 2 1 0 1.404065711879 120.93912293 0.00000000 - C 3 2 1 1.400201037266 119.75597653 179.98545048 - C 4 3 2 1.408548734426 120.56299105 0.00000000 - C 5 4 3 1.475569063350 120.84432877 179.97674689 - O 6 5 4 1.223087505965 124.88698244 180.05157398 - C 5 4 3 1.415533500983 119.82654887 0.00000000 - C 8 5 4 1.388977613302 119.77935383 0.00000000 - O 9 8 5 1.370817139179 125.74607087 180.02253283 - H 1 2 3 0.981144761932 106.64202950 179.97570296 - H 3 2 1 1.099408183334 118.37156938 0.00000000 - H 4 3 2 1.101639108266 120.10516353 179.99957356 - H 6 5 4 1.132896843383 114.00231320 0.03782580 - H 8 5 4 1.102558610433 118.07572189 180.01201795 - H 10 9 8 0.974377850150 109.72593153 359.95038333 + C 1 0 0 1.350359726431 0.00000000 0.00000000 + C 2 1 0 1.404065726520 120.93912251 0.00000000 + C 3 2 1 1.400201045621 119.75597883 179.98545358 + C 4 3 2 1.408548742333 120.56298937 0.00000000 + C 5 4 3 1.475569092722 120.84432707 179.97674258 + O 6 5 4 1.223087522491 124.88697750 180.05157638 + C 5 4 3 1.415533489269 119.82655101 0.00000000 + C 8 5 4 1.388977652475 119.77935064 0.00000000 + O 9 8 5 1.370817144712 125.74606606 180.02252978 + H 1 2 3 0.981144731373 106.64202614 179.97569285 + H 3 2 1 1.099408194431 118.37157076 0.00000000 + H 4 3 2 1.101639105793 120.10516393 179.99957458 + H 6 5 4 1.132896841593 114.00231846 0.03782138 + H 8 5 4 1.102558596411 118.07572003 180.01201523 + H 10 9 8 0.974377840114 109.72593277 359.95039372 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 2.551810058477 0.00000000 0.00000000 - C 2 1 0 2.653299669480 120.93912293 0.00000000 - C 3 2 1 2.645996492865 119.75597653 179.98545048 - C 4 3 2 2.661771354346 120.56299105 0.00000000 - C 5 4 3 2.788421421418 120.84432877 179.97674689 - O 6 5 4 2.311300424095 124.88698244 180.05157398 - C 5 4 3 2.674970650248 119.82654887 0.00000000 - C 8 5 4 2.624787295289 119.77935383 0.00000000 - O 9 8 5 2.590468972733 125.74607087 180.02253283 - H 1 2 3 1.854094897782 106.64202950 179.97570296 - H 3 2 1 2.077580375894 118.37156938 0.00000000 - H 4 3 2 2.081796213040 120.10516353 179.99957356 - H 6 5 4 2.140864771978 114.00231320 0.03782580 - H 8 5 4 2.083533820315 118.07572189 180.01201795 - H 10 9 8 1.841307287743 109.72593153 359.95038333 + C 1 0 0 2.551810065232 0.00000000 0.00000000 + C 2 1 0 2.653299697147 120.93912251 0.00000000 + C 3 2 1 2.645996508653 119.75597883 179.98545358 + C 4 3 2 2.661771369289 120.56298937 0.00000000 + C 5 4 3 2.788421476923 120.84432707 179.97674258 + O 6 5 4 2.311300455324 124.88697750 180.05157638 + C 5 4 3 2.674970628112 119.82655101 0.00000000 + C 8 5 4 2.624787369314 119.77935064 0.00000000 + O 9 8 5 2.590468983189 125.74606606 180.02252978 + H 1 2 3 1.854094840035 106.64202614 179.97569285 + H 3 2 1 2.077580396864 118.37157076 0.00000000 + H 4 3 2 2.081796208367 120.10516393 179.99957458 + H 6 5 4 2.140864768595 114.00231846 0.03782138 + H 8 5 4 2.083533793818 118.07572003 180.01201523 + H 10 9 8 1.841307268777 109.72593277 359.95039372 --------------------- BASIS SET INFORMATION @@ -7333,6 +7624,12 @@ Atom 12H basis set group => 3 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- @@ -7409,15 +7706,15 @@ Checking whether 4 symmetric matrices of dimension 170 fit in memory MB needed = 0.44 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) -Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.774792321557 Eh +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.774790271093 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.285e-04 -Time for diagonalization ... 0.003 sec +Time for diagonalization ... 0.002 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.001 sec -Total time needed ... 0.004 sec +Total time needed ... 0.003 sec ------------------- DFT GRID GENERATION @@ -7438,12 +7735,18 @@ Total number of grid points ... 79628 Total number of batches ... 1253 Average number of points per batch ... 63 Average number of grid points per atom ... 4977 -Grids setup in 0.7 sec +Grids setup in 0.2 sec Initializing property integral containers ... done ( 0.0 sec) -SHARK setup successfully completed in 0.8 seconds +SHARK setup successfully completed in 0.3 seconds -Maximum memory used throughout the entire STARTUP-calculation: 33.2 MB +Maximum memory used throughout the entire STARTUP-calculation: 21.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF @@ -7473,7 +7776,7 @@ General Settings: Multiplicity Mult .... 1 Number of Electrons NEL .... 72 Basis Dimension Dim .... 170 - Nuclear Repulsion ENuc .... 487.7747923216 Eh + Nuclear Repulsion ENuc .... 487.7747902711 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on @@ -7550,8 +7853,14 @@ MOs were reorthogonalized (Cholesky) INITIAL GUESS DONE ( 0.0 sec) ------------------ **** ENERGY FILE WAS UPDATED (orca.en.tmp) **** -Finished Guess after 0.1 sec -Maximum memory used throughout the entire GUESS-calculation: 11.9 MB +Finished Guess after 0.4 sec +Maximum memory used throughout the entire GUESS-calculation: 9.9 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF @@ -7566,11 +7875,11 @@ Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- - 1 -495.0989315422186223 0.00e+00 7.81e-05 2.15e-03 4.15e-05 1.0 + 1 -495.0989315426792245 0.00e+00 2.54e-04 2.15e-03 4.15e-05 0.1 *** Restarting incremental Fock matrix formation *** - 2 -495.0989341927289047 -2.65e-06 2.09e-05 5.39e-04 3.56e-05 1.0 - 3 -495.0989343074308522 -1.15e-07 1.19e-05 2.38e-04 5.36e-05 0.8 - 4 -495.0989343015308464 5.90e-09 1.05e-05 2.47e-04 4.78e-05 0.8 + 2 -495.0989341928153635 -2.65e-06 6.80e-05 5.39e-04 3.56e-05 0.1 + 3 -495.0989343074189719 -1.15e-07 3.86e-05 2.38e-04 5.36e-05 0.1 + 4 -495.0989343014601900 5.96e-09 3.42e-05 2.47e-04 4.78e-05 0.1 **** Energy Check signals convergence **** ***************************************************** @@ -7584,37 +7893,37 @@ Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Tim TOTAL SCF ENERGY ---------------- -Total Energy : -495.09893437651255 Eh -13472.32692 eV +Total Energy : -495.09893437640699 Eh -13472.32692 eV Components: -Nuclear Repulsion : 487.77479232155707 Eh 13273.02689 eV -Electronic Energy : -982.87372669806962 Eh -26745.35381 eV -One Electron Energy: -1641.64760150724851 Eh -44671.50229 eV -Two Electron Energy: 658.77387480917889 Eh 17926.14848 eV +Nuclear Repulsion : 487.77479027109268 Eh 13273.02683 eV +Electronic Energy : -982.87372464749967 Eh -26745.35376 eV +One Electron Energy: -1641.64759737030909 Eh -44671.50218 eV +Two Electron Energy: 658.77387272280941 Eh 17926.14842 eV Virial components: -Potential Energy : -985.76318932646541 Eh -26823.98009 eV -Kinetic Energy : 490.66425494995286 Eh 13351.65316 eV -Virial Ratio : 2.00903811390747 +Potential Energy : -985.76318940823182 Eh -26823.98009 eV +Kinetic Energy : 490.66425503182484 Eh 13351.65316 eV +Virial Ratio : 2.00903811373888 DFT components: -N(Alpha) : 36.000004149388 electrons -N(Beta) : 36.000004149388 electrons -N(Total) : 72.000008298776 electrons -E(X) : -62.860475596505 Eh -E(C) : -2.433026585743 Eh -E(XC) : -65.293502182247 Eh +N(Alpha) : 36.000004149402 electrons +N(Beta) : 36.000004149402 electrons +N(Total) : 72.000008298804 electrons +E(X) : -62.860475601414 Eh +E(C) : -2.433026582408 Eh +E(XC) : -65.293502183822 Eh --------------- SCF CONVERGENCE --------------- - Last Energy change ... -5.9000e-09 Tolerance : 1.0000e-08 + Last Energy change ... -5.9588e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.4702e-04 Tolerance : 1.0000e-07 - Last RMS-Density change ... 1.0531e-05 Tolerance : 5.0000e-09 - Last DIIS Error ... 5.1901e-04 Tolerance : 5.0000e-07 - Last Orbital Gradient ... 4.7845e-05 Tolerance : 1.0000e-05 - Last Orbital Rotation ... 1.3727e-04 Tolerance : 1.0000e-05 + Last RMS-Density change ... 3.4211e-05 Tolerance : 5.0000e-09 + Last DIIS Error ... 5.1899e-04 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 4.7819e-05 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.3718e-04 Tolerance : 1.0000e-05 ---------------- @@ -7634,7 +7943,7 @@ ORBITAL ENERGIES 9 2.0000 -9.908982 -269.6371 10 2.0000 -0.998460 -27.1695 11 2.0000 -0.969064 -26.3696 - 12 2.0000 -0.928633 -25.2694 + 12 2.0000 -0.928632 -25.2694 13 2.0000 -0.779809 -21.2197 14 2.0000 -0.686708 -18.6863 15 2.0000 -0.680492 -18.5171 @@ -7919,7 +8228,7 @@ LOEWDIN REDUCED ORBITAL CHARGES dxy : 0.064015 6 O s : 3.561602 s : 3.561602 - pz : 1.302691 p : 4.549813 + pz : 1.302691 p : 4.549814 px : 1.707233 py : 1.539890 dz2 : 0.004043 d : 0.029522 @@ -8004,7 +8313,7 @@ LOEWDIN REDUCED ORBITAL CHARGES ATOM NA ZA QA VA BVA FA 0 O 8.1318 8.0000 -0.1318 2.3598 2.3598 -0.0000 1 C 5.9107 6.0000 0.0893 4.0603 4.0603 0.0000 - 2 C 6.0479 6.0000 -0.0479 3.8431 3.8431 0.0000 + 2 C 6.0479 6.0000 -0.0479 3.8431 3.8431 -0.0000 3 C 5.9954 6.0000 0.0046 3.7772 3.7772 -0.0000 4 C 6.0234 6.0000 -0.0234 3.7039 3.7039 -0.0000 5 C 5.8753 6.0000 0.1247 4.0916 4.0916 -0.0000 @@ -8012,12 +8321,12 @@ LOEWDIN REDUCED ORBITAL CHARGES 7 C 6.0785 6.0000 -0.0785 3.7836 3.7836 0.0000 8 C 5.8763 6.0000 0.1237 3.8551 3.8551 0.0000 9 O 8.2010 8.0000 -0.2010 2.2687 2.2687 0.0000 - 10 H 0.8180 1.0000 0.1820 1.0370 1.0370 -0.0000 + 10 H 0.8180 1.0000 0.1820 1.0370 1.0370 0.0000 11 H 1.0026 1.0000 -0.0026 0.9947 0.9947 0.0000 12 H 1.0060 1.0000 -0.0060 0.9914 0.9914 -0.0000 13 H 1.0236 1.0000 -0.0236 0.9789 0.9789 -0.0000 14 H 1.0178 1.0000 -0.0178 1.0244 1.0244 -0.0000 - 15 H 0.8074 1.0000 0.1926 1.0052 1.0052 -0.0000 + 15 H 0.8074 1.0000 0.1926 1.0052 1.0052 0.0000 Mayer bond orders larger than 0.100000 B( 0-O , 1-C ) : 1.2990 B( 0-O , 10-H ) : 0.9355 B( 1-C , 2-C ) : 1.3651 @@ -8031,32 +8340,31 @@ B( 9-O , 15-H ) : 0.9484 TIMINGS ------- -Total SCF time: 0 days 0 hours 0 min 4 sec +Total SCF time: 0 days 0 hours 0 min 0 sec -Total time .... 4.402 sec -Sum of individual times .... 3.601 sec ( 81.8%) +Total time .... 0.767 sec +Sum of individual times .... 0.695 sec ( 90.6%) -SCF preparation .... 0.058 sec ( 1.3%) -Fock matrix formation .... 3.490 sec ( 79.3%) - Startup .... 0.001 sec ( 0.0% of F) - Split-RI-J .... 1.318 sec ( 37.8% of F) - XC integration .... 2.912 sec ( 83.4% of F) - XC Preparation .... 0.000 sec ( 0.0% of XC) - Basis function eval. .... 1.008 sec ( 34.6% of XC) - Density eval. .... 0.584 sec ( 20.0% of XC) - XC-Functional eval. .... 0.265 sec ( 9.1% of XC) - XC-Potential eval. .... 0.927 sec ( 31.8% of XC) +SCF preparation .... 0.395 sec ( 51.5%) +Fock matrix formation .... 0.246 sec ( 32.1%) + Startup .... 0.001 sec ( 0.4% of F) + Split-RI-J .... 0.096 sec ( 38.9% of F) + XC integration .... 0.194 sec ( 78.7% of F) + Basis function eval. .... 0.064 sec ( 33.3% of XC) + Density eval. .... 0.034 sec ( 17.7% of XC) + XC-Functional eval. .... 0.012 sec ( 6.1% of XC) + XC-Potential eval. .... 0.047 sec ( 24.2% of XC) Diagonalization .... 0.000 sec ( 0.0%) -Density matrix formation .... 0.003 sec ( 0.1%) -Total Energy calculation .... 0.001 sec ( 0.0%) -Population analysis .... 0.023 sec ( 0.5%) -Orbital Transformation .... 0.005 sec ( 0.1%) +Density matrix formation .... 0.003 sec ( 0.4%) +Total Energy calculation .... 0.002 sec ( 0.3%) +Population analysis .... 0.022 sec ( 2.9%) +Orbital Transformation .... 0.004 sec ( 0.6%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) -DIIS solution .... 0.006 sec ( 0.1%) -SOSCF solution .... 0.016 sec ( 0.4%) -Finished LeanSCF after 4.4 sec +DIIS solution .... 0.005 sec ( 0.7%) +SOSCF solution .... 0.016 sec ( 2.1%) +Finished LeanSCF after 0.8 sec -Maximum memory used throughout the entire LEANSCF-calculation: 18.2 MB +Maximum memory used throughout the entire LEANSCF-calculation: 10.3 MB ------------------------------------------------------------------------------- @@ -8073,12 +8381,18 @@ Dispersion correction -0.016879212 ------------------------- -------------------- -FINAL SINGLE POINT ENERGY -495.115813588762 +FINAL SINGLE POINT ENERGY -495.115813588581 ------------------------- -------------------- *** OPTIMIZATION RUN DONE *** + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ @@ -8142,16 +8456,16 @@ Method : SCF Type of density : Electron Density Multiplicity : 1 Irrep : 0 -Energy : -495.0989343765125454 Eh +Energy : -495.0989343764069872 Eh Basis : AO X Y Z -Electronic contribution: -0.805488831 1.646115011 -0.129561424 -Nuclear contribution : -0.285524445 -1.381545380 0.100866628 +Electronic contribution: -0.805489262 1.646114565 -0.129561549 +Nuclear contribution : -0.285524175 -1.381545456 0.100866802 ----------------------------------------- -Total Dipole Moment : -1.091013276 0.264569630 -0.028694796 +Total Dipole Moment : -1.091013437 0.264569109 -0.028694747 ----------------------------------------- -Magnitude (a.u.) : 1.123000645 -Magnitude (Debye) : 2.854440793 +Magnitude (a.u.) : 1.123000677 +Magnitude (Debye) : 2.854440876 @@ -8160,17 +8474,17 @@ Rotational spectrum -------------------- Rotational constants in cm-1: 0.093913 0.030409 0.022971 -Rotational constants in MHz : 2815.437589 911.646568 688.657405 +Rotational constants in MHz : 2815.437556 911.646566 688.657401 Dipole components along the rotational axes: x,y,z [a.u.] : -1.074911 0.325109 0.000194 -x,y,z [Debye]: -2.732207 0.826363 0.000492 +x,y,z [Debye]: -2.732208 0.826361 0.000492 Dipole moment calculation done in 0.0 sec -Maximum memory used throughout the entire PROP-calculation: 10.4 MB +Maximum memory used throughout the entire PROP-calculation: 8.3 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN @@ -8191,20 +8505,13 @@ Therefore, if you are a happy ORCA user, please consider citing a few of the pap In addition to the list printed below, the program has created the file orca.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs -It goes without saying that in many instances, there are alternative algorithms to achieve similar -results as the ones you have gotten from ORCA. It is, of course, also the case that in some instances -ORCA just re-implements algorithms worked out by others. We are fully aware of that and we are also -fully appreciative of our colleagues work. Hence this citation list should not be read as indicating -that the listed papers, which are focused on our own work, are the only ones worth citing. It simply -meant to make it easier for users to cite ORCA specific papers. It is not a substitute for doing your -own literature research and citing the relevant literature in a scientifically appropriate manner. List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 - doi.org/10.1002/wcms.70019 + doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. @@ -8224,10 +8531,18 @@ Hence, in our opinion, the algorithm design and method developments papers are e A generally applicable atomic-charge dependent London dispersion correction J. Chem. Phys. 2019 150 , 154122 doi.org/10.1063/1.5090222 - 4. Neese, F. + 4. Caldeweyher, E.; Mewes, J.; Ehlert, S.; Grimme, S. + Extension and evaluation of the D4 London-dispersion model for periodic systems + Phys. Chem. Chem. Phys. 2020 22(16), 8499-8512 + doi.org/10.1039/D0CP00502A + 5. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 + 6. Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. + Extension of the D3 and D4 London Dispersion Corrections to the full Actinides Series + Phys. Chem. Chem. Phys. 2024 26(32), 21379-21394 + doi.org/10.1039/D4CP01514B List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. @@ -8258,11 +8573,11 @@ List of optional additional citations Timings for individual modules: -Sum of individual times ... 228.609 sec (= 3.810 min) -Startup calculation ... 11.661 sec (= 0.194 min) 5.1 % -SCF iterations ... 141.825 sec (= 2.364 min) 62.0 % -Property calculations ... 0.299 sec (= 0.005 min) 0.1 % -SCF Gradient evaluation ... 74.770 sec (= 1.246 min) 32.7 % -Geometry relaxation ... 0.055 sec (= 0.001 min) 0.0 % +Sum of individual times ... 55.208 sec (= 0.920 min) +Startup calculation ... 12.298 sec (= 0.205 min) 22.3 % +SCF iterations ... 29.007 sec (= 0.483 min) 52.5 % +Property calculations ... 0.687 sec (= 0.011 min) 1.2 % +SCF Gradient evaluation ... 13.152 sec (= 0.219 min) 23.8 % +Geometry relaxation ... 0.065 sec (= 0.001 min) 0.1 % ****ORCA TERMINATED NORMALLY**** -TOTAL RUN TIME: 0 days 0 hours 3 minutes 49 seconds 967 msec +TOTAL RUN TIME: 0 days 0 hours 1 minutes 3 seconds 697 msec diff --git a/Vanilla/3,4-Dihydroxybenzaldehyd/orca_opt.xyz b/Vanilla/3,4-Dihydroxybenzaldehyd/orca_opt.xyz index 22a21bf..ab1f2c2 100644 --- a/Vanilla/3,4-Dihydroxybenzaldehyd/orca_opt.xyz +++ b/Vanilla/3,4-Dihydroxybenzaldehyd/orca_opt.xyz @@ -1,18 +1,18 @@ 16 - O -2.910521 -0.398302 -0.222661 - C -1.515776 -0.342989 -0.146898 - C -0.739792 -1.466805 0.064326 - C 0.636372 -1.412144 0.139075 - C 1.265810 -0.169243 -0.005078 - C 2.737569 -0.072590 0.069265 - O 3.295908 1.064668 -0.063716 - C 0.521664 0.974759 -0.217344 - C -0.870747 0.877494 -0.286829 - O -1.605308 2.040474 -0.501300 - H -3.497447 0.008311 0.508838 - H -1.245858 -2.434069 0.175530 - H 1.217554 -2.319543 0.306898 - H 3.302301 -0.980895 0.236245 - H 1.035396 1.923210 -0.325342 - H -1.627126 2.707665 0.268992 + O -2.901107 -0.516925 0.014877 + C -1.554445 -0.417131 0.018622 + C -0.746054 -1.561417 0.110896 + C 0.647893 -1.429232 0.112303 + C 1.246837 -0.157587 0.021780 + C 2.715112 -0.011057 0.023231 + O 3.311932 1.053959 -0.050869 + C 0.434785 0.998108 -0.071372 + C -0.948367 0.871045 -0.073112 + O -1.847214 1.902543 -0.158109 + H -3.250413 0.397192 -0.055969 + H -1.236161 -2.543073 0.180493 + H 1.287639 -2.323170 0.184463 + H 3.276076 -0.992237 0.101080 + H 0.933887 1.978757 -0.141086 + H -1.370400 2.750226 -0.217228 diff --git a/Vanilla/3,4-Dihydroxybenzaldehyd/orca_sscc.out b/Vanilla/3,4-Dihydroxybenzaldehyd/orca_sscc.out index 008c02e..cd52a82 100644 --- a/Vanilla/3,4-Dihydroxybenzaldehyd/orca_sscc.out +++ b/Vanilla/3,4-Dihydroxybenzaldehyd/orca_sscc.out @@ -51,9 +51,9 @@ ######################################################### - Program Version 6.1.1 - RELEASE - - (GIT: $487d211c$) - ($2025-11-21 10:33:24 +0100$) + Program Version 6.1.0 - RELEASE - + (GIT: $679e74b$) + ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): @@ -165,16 +165,16 @@ interface, adapt or use parts of their codes: LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices - BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Haswell SINGLE_THREADED - Core in use : Haswell + BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY SapphireRapids SINGLE_THREADED + Core in use : SapphireRapids Copyright (c) 2011-2014, The OpenBLAS Project *********************************** - * Starting time: Tue Jul 14 14:11:41 2026 - * Host name: kseng-Akoya-P5320-E-MD8875-2431 - * Process ID: 74365 - * Working dir.: /home/kseng/Masterthesis/nmr-project/Vanilla/3,4-Dihydroxybenzaldehyd + * Starting time: Thu Jul 16 11:43:27 2026 + * Host name: algochem-pc1 + * Process ID: 10312 + * Working dir.: /home/kilian/NMRProject/Vanilla/3,4-Dihydroxybenzaldehyd *********************************** @@ -216,11 +216,11 @@ Your calculation utilizes the AutoAux generation procedure. INPUT FILE ================================================================================ NAME = orca_sscc.inp -| 1> !PBE pcJ-3 autoaux tightscf +| 1> ! PBE pcJ-3 autoaux tightscf | 2> -| 3> %PAL NPROCS 4 END +| 3> *xyzfile 0 1 orca_opt.xyz | 4> -| 5> *xyzfile 0 1 orca_opt.xyz +| 5> %PAL NPROCS 10 END | 6> | 7> %eprnmr | 8> Nuclei = all H {ssall} @@ -236,83 +236,83 @@ NAME = orca_sscc.inp --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- - O -2.910521 -0.398302 -0.222661 - C -1.515776 -0.342989 -0.146898 - C -0.739792 -1.466805 0.064326 - C 0.636372 -1.412144 0.139075 - C 1.265810 -0.169243 -0.005078 - C 2.737569 -0.072590 0.069265 - O 3.295908 1.064668 -0.063716 - C 0.521664 0.974759 -0.217344 - C -0.870747 0.877494 -0.286829 - O -1.605308 2.040474 -0.501300 - H -3.497447 0.008311 0.508838 - H -1.245858 -2.434069 0.175530 - H 1.217554 -2.319543 0.306898 - H 3.302301 -0.980895 0.236245 - H 1.035396 1.923210 -0.325342 - H -1.627126 2.707665 0.268992 + O -2.901107 -0.516925 0.014877 + C -1.554445 -0.417131 0.018622 + C -0.746054 -1.561417 0.110896 + C 0.647893 -1.429232 0.112303 + C 1.246837 -0.157587 0.021780 + C 2.715112 -0.011057 0.023231 + O 3.311932 1.053959 -0.050869 + C 0.434785 0.998108 -0.071372 + C -0.948367 0.871045 -0.073112 + O -1.847214 1.902543 -0.158109 + H -3.250413 0.397192 -0.055969 + H -1.236161 -2.543073 0.180493 + H 1.287639 -2.323170 0.184463 + H 3.276076 -0.992237 0.101080 + H 0.933887 1.978757 -0.141086 + H -1.370400 2.750226 -0.217228 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z - 0 O 8.0000 0 15.999 -5.500088 -0.752682 -0.420768 - 1 C 6.0000 0 12.011 -2.864402 -0.648155 -0.277597 - 2 C 6.0000 0 12.011 -1.398004 -2.771860 0.121559 - 3 C 6.0000 0 12.011 1.202569 -2.668565 0.262814 - 4 C 6.0000 0 12.011 2.392034 -0.319823 -0.009596 - 5 C 6.0000 0 12.011 5.173256 -0.137175 0.130892 - 6 O 8.0000 0 15.999 6.228363 2.011931 -0.120406 - 7 C 6.0000 0 12.011 0.985802 1.842028 -0.410721 - 8 C 6.0000 0 12.011 -1.645473 1.658223 -0.542028 - 9 O 8.0000 0 15.999 -3.033592 3.855937 -0.947320 - 10 H 1.0000 0 1.008 -6.609217 0.015706 0.961564 - 11 H 1.0000 0 1.008 -2.354330 -4.599724 0.331704 - 12 H 1.0000 0 1.008 2.300844 -4.383301 0.579953 - 13 H 1.0000 0 1.008 6.240445 -1.853623 0.446438 - 14 H 1.0000 0 1.008 1.956615 3.634340 -0.614807 - 15 H 1.0000 0 1.008 -3.074823 5.116745 0.508321 + 0 O 8.0000 0 15.999 -5.482298 -0.976847 0.028113 + 1 C 6.0000 0 12.011 -2.937475 -0.788263 0.035190 + 2 C 6.0000 0 12.011 -1.409838 -2.950651 0.209563 + 3 C 6.0000 0 12.011 1.224340 -2.700857 0.212222 + 4 C 6.0000 0 12.011 2.356180 -0.297796 0.041158 + 5 C 6.0000 0 12.011 5.130818 -0.020895 0.043900 + 6 O 8.0000 0 15.999 6.258644 1.991694 -0.096128 + 7 C 6.0000 0 12.011 0.821625 1.886151 -0.134874 + 8 C 6.0000 0 12.011 -1.792154 1.646037 -0.138162 + 9 O 8.0000 0 15.999 -3.490729 3.595285 -0.298783 + 10 H 1.0000 0 1.008 -6.142390 0.750584 -0.105766 + 11 H 1.0000 0 1.008 -2.336006 -4.805712 0.341082 + 12 H 1.0000 0 1.008 2.433285 -4.390155 0.348585 + 13 H 1.0000 0 1.008 6.190886 -1.875056 0.191014 + 14 H 1.0000 0 1.008 1.764791 3.739309 -0.266614 + 15 H 1.0000 0 1.008 -2.589681 5.197174 -0.410501 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 1.397895981525 0.00000000 0.00000000 - C 2 1 0 1.381929501924 122.43634027 0.00000000 - C 3 2 1 1.379276111886 122.43282537 180.00037706 - C 4 3 2 1.400633849032 118.55294794 0.00000000 - C 5 4 3 1.476801692218 120.05007434 180.00023801 - O 6 5 4 1.273884666619 119.33879537 179.99885873 - C 5 4 3 1.381141086231 120.57795895 0.00000000 - C 2 1 3 1.387523639039 119.54910475 180.00029236 - O 9 2 1 1.392156655324 120.33519891 0.00000000 - H 1 2 3 1.022206949813 121.22210827 110.98624209 - H 3 2 1 1.097300675142 118.25336093 0.00000000 - H 4 3 2 1.090554914552 120.46993472 179.99980482 - H 6 5 4 1.082507517410 118.21342175 0.00000000 - H 8 5 4 1.084040329152 118.99122508 180.00027963 - H 10 9 2 1.019298592596 116.21098261 110.13256367 + C 1 0 0 1.350359733443 0.00000000 0.00000000 + C 2 1 0 1.404065863752 120.93913508 0.00000000 + C 3 2 1 1.400201090088 119.75596101 179.98543440 + C 4 3 2 1.408548662521 120.56300205 0.00000000 + C 5 4 3 1.475569253517 120.84435464 179.97671553 + O 6 5 4 1.223087896537 124.88700969 180.05156923 + C 5 4 3 1.415534061347 119.82655046 0.00000000 + C 8 5 4 1.388977137563 119.77934136 0.00000000 + O 9 8 5 1.370816743194 125.74606901 180.02255442 + H 1 2 3 0.981144090866 106.64202822 179.97566490 + H 3 2 1 1.099407620582 118.37157374 0.00000000 + H 4 3 2 1.101638397098 120.10516830 179.99957168 + H 6 5 4 1.132896848127 114.00230886 0.03779841 + H 8 5 4 1.102558528787 118.07569073 180.01200320 + H 10 9 8 0.974378322443 109.72593951 359.95037981 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000000000 0.00000000 0.00000000 - C 1 0 0 2.641640568791 0.00000000 0.00000000 - C 2 1 0 2.611468295023 122.43634027 0.00000000 - C 3 2 1 2.606454114523 122.43282537 180.00037706 - C 4 3 2 2.646814388570 118.55294794 0.00000000 - C 5 4 3 2.790750752404 120.05007434 180.00023801 - O 6 5 4 2.407293146111 119.33879537 179.99885873 - C 5 4 3 2.609978405284 120.57795895 0.00000000 - C 2 1 3 2.622039682125 119.54910475 180.00029236 - O 9 2 1 2.630794814078 120.33519891 0.00000000 - H 1 2 3 1.931691187338 121.22210827 110.98624209 - H 3 2 1 2.073597762586 118.25336093 0.00000000 - H 4 3 2 2.060850122506 120.46993472 179.99980482 - H 6 5 4 2.045642745816 118.21342175 0.00000000 - H 8 5 4 2.048539340224 118.99122508 180.00027963 - H 10 9 2 1.926195188699 116.21098261 110.13256367 + C 1 0 0 2.551810078483 0.00000000 0.00000000 + C 2 1 0 2.653299956478 120.93913508 0.00000000 + C 3 2 1 2.645996592684 119.75596101 179.98543440 + C 4 3 2 2.661771218466 120.56300205 0.00000000 + C 5 4 3 2.788421780783 120.84435464 179.97671553 + O 6 5 4 2.311301162169 124.88700969 180.05156923 + C 5 4 3 2.674971709183 119.82655046 0.00000000 + C 8 5 4 2.624786396272 119.77934136 0.00000000 + O 9 8 5 2.590468224431 125.74606901 180.02255442 + H 1 2 3 1.854093629652 106.64202822 179.97566490 + H 3 2 1 2.077579312446 118.37157374 0.00000000 + H 4 3 2 2.081794869127 120.10516830 179.99957168 + H 6 5 4 2.140864780943 114.00230886 0.03779841 + H 8 5 4 2.083533666027 118.07569073 180.01200320 + H 10 9 8 1.841308180246 109.72593951 359.95037981 --------------------- BASIS SET INFORMATION @@ -440,8 +440,2015 @@ Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 -ORCA finished by error termination in Startup -Calling Command: mpirun -np 4 /home/kseng/orca_6_1_1/orca_startup_mpi orca_sscc.int.tmp orca_sscc -[file orca_tools/qcmsg.cpp, line 394]: - .... aborting the run + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA STARTUP CALCULATIONS + -- RI-GTO INTEGRALS CHOSEN -- +------------------------------------------------------------------------------ +------------------------------------------------------------------------------ + ___ + / \ - P O W E R E D B Y - + / \ + | | | _ _ __ _____ __ __ + | | | | | | | / \ | _ \ | | / | + \ \/ | | | | / \ | | | | | | / / + / \ \ | |__| | / /\ \ | |_| | | |/ / + | | | | __ | / /__\ \ | / | \ + | | | | | | | | __ | | \ | |\ \ + \ / | | | | | | | | | |\ \ | | \ \ + \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ + + - O R C A' S B I G F R I E N D - + & + - I N T E G R A L F E E D E R - + + v1 FN, 2020, v2 2021, v3 2022-2024 +------------------------------------------------------------------------------ + + +---------------------- +SHARK INTEGRAL PACKAGE +---------------------- + +Number of atoms ... 16 +Number of basis functions ... 1108 +Number of shells ... 340 +Maximum angular momentum ... 4 +Integral batch strategy ... SHARK/LIBINT Hybrid +RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) +Printlevel ... 1 +Contraction scheme used ... SEGMENTED contraction +Prescreening option ... SCHWARTZ + Thresh ... 2.500e-11 + Tcut ... 2.500e-12 + Tpresel ... 2.500e-12 +Coulomb Range Separation ... NOT USED +Exchange Range Separation ... NOT USED +Multipole approximations ... NOT USED +Finite Nucleus Model ... NOT USED +CABS basis ... NOT available +Auxiliary Coulomb fitting basis ... AVAILABLE + # of basis functions in Aux-J ... 5698 + # of shells in Aux-J ... 1274 + Maximum angular momentum in Aux-J ... 5 +Auxiliary J/K fitting basis ... AVAILABLE + # of basis functions in Aux-JK ... 5698 + # of shells in Aux-JK ... 1274 + Maximum angular momentum in Aux-JK ... 5 +Auxiliary Correlation fitting basis ... AVAILABLE + # of basis functions in Aux-C ... 5698 + # of shells in Aux-C ... 1274 + Maximum angular momentum in Aux-C ... 5 +Auxiliary 'external' fitting basis ... NOT available + +Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 340 + => SHARK Basis and OBASIS are compatible. Storing Pre-screening +Shell pair information +Shell pair cut-off parameter TPreSel ... 2.5e-12 +Total number of shell pairs ... 57970 +Shell pairs after pre-screening ... 39960 +Total number of primitive shell pairs ... 110959 +Primitive shell pairs kept ... 60308 + la=0 lb=0: 5354 shell pairs + la=1 lb=0: 8923 shell pairs + la=1 lb=1: 3809 shell pairs + la=2 lb=0: 5623 shell pairs + la=2 lb=1: 4809 shell pairs + la=2 lb=2: 1551 shell pairs + la=3 lb=0: 2909 shell pairs + la=3 lb=1: 2511 shell pairs + la=3 lb=2: 1580 shell pairs + la=3 lb=3: 434 shell pairs + la=4 lb=0: 904 shell pairs + la=4 lb=1: 753 shell pairs + la=4 lb=2: 493 shell pairs + la=4 lb=3: 262 shell pairs + la=4 lb=4: 45 shell pairs + +Checking whether 4 symmetric matrices of dimension 1108 fit in memory +:Max Core in MB = 4096.00 + MB in use = 57.00 + MB left = 4039.00 + MB needed = 18.75 + Data fit in memory = YES +Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.9 sec) +Calculating RI/JK V-Matrix + Cholesky decomp.... done ( 0.9 sec) +Calculating RI/C V-Matrix + Cholesky decomp.... done ( 0.9 sec) +Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 487.774780298724 Eh + +Diagonalization of the overlap matrix: +Smallest eigenvalue ... 4.922e-06 +Time for diagonalization ... 0.094 sec +Threshold for overlap eigenvalues ... 1.000e-07 +Number of eigenvalues below threshold ... 0 +Time for construction of square roots ... 0.052 sec +Total time needed ... 0.152 sec + +------------------- +DFT GRID GENERATION +------------------- + +General Integration Accuracy IntAcc ... 4.388 +Radial Grid Type RadialGrid ... OptM3 with GC (2021) +Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) +Angular grid pruning method GridPruning ... 4 (adaptive) +Weight generation scheme WeightScheme... mBecke (2022) +Basis function cutoff BFCut ... 1.0000e-11 +Integration weight cutoff WCut ... 1.0000e-14 +Partially contracted basis set ... off +Rotationally invariant grid construction ... off +Angular grids for H and He will be reduced by one unit +Diffuse basis detected: some atoms will have their outermost + angular grid increased by 1. + +Total number of grid points ... 83505 +Total number of batches ... 1312 +Average number of points per batch ... 63 +Average number of grid points per atom ... 5219 +Grids setup in 0.3 sec +Initializing property integral containers ... done ( 0.0 sec) + +SHARK setup successfully completed in 3.8 seconds + +Maximum memory used throughout the entire STARTUP-calculation: 120.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------- + ORCA GUESS + Start orbitals & Density for SCF / CASSCF +------------------------------------------------------------------------------- + +------------ +SCF SETTINGS +------------ +Hamiltonian: + Density Functional Method .... DFT(GTOs) + Exchange Functional Exchange .... PBE + PBE kappa parameter XKappa .... 0.804000 + PBE mue parameter XMuePBE .... 0.219520 + Correlation Functional Correlation .... PBE + PBE beta parameter CBetaPBE .... 0.066725 + LDA part of GGA corr. LDAOpt .... PW91-LDA + Gradients option PostSCFGGA .... off + NL short-range parameter .... 6.400000 + RI-approximation to the Coulomb term is turned on + Number of AuxJ basis functions .... 5698 + + +General Settings: + Integral files IntName .... orca_sscc + Hartree-Fock type HFTyp .... RHF + Total Charge Charge .... 0 + Multiplicity Mult .... 1 + Number of Electrons NEL .... 72 + Basis Dimension Dim .... 1108 + Nuclear Repulsion ENuc .... 487.7747802987 Eh + +Convergence Acceleration: + AO-DIIS CNVDIIS .... on + Start iteration DIISMaxIt .... 12 + Startup error DIISStart .... 0.200000 + # of expansion vecs DIISMaxEq .... 5 + Bias factor DIISBfac .... 1.050 + Max. coefficient DIISMaxC .... 10.000 + MO-DIIS CNVKDIIS .... off + Trust-Rad. Augm. Hess. CNVTRAH .... auto + Auto Start mean grad. ratio tolernc. .... 1.125000 + Auto Start start iteration .... 50 + Auto Start num. interpolation iter. .... 10 + Max. Number of Micro iterations .... 24 + Max. Number of Macro iterations .... Maxiter - #DIIS iter + Number of Davidson start vectors .... 2 + Converg. threshold (grad. norm) .... 1.000e-05 + Grad. Scal. Fac. for Micro threshold .... 0.100 + Minimum threshold for Micro iter. .... 1.000e-02 + NR start threshold (gradient norm) .... 1.000e-04 + Initial trust radius .... 0.400 + Minimum AH scaling param. (alpha) .... 1.000 + Maximum AH scaling param. (alpha) .... 1000.000 + Quad. conv. algorithm .... NR + White noise on init. David. guess .... on + Maximum white noise .... 0.010 + Pseudo random numbers .... off + Inactive MOs .... canonical + Orbital update algorithm .... Taylor + Preconditioner .... Diag + Full preconditioner red. dimension .... 250 + SOSCF CNVSOSCF .... on + Start iteration SOSCFMaxIt .... 150 + Startup grad/error SOSCFStart .... 0.003300 + Hessian update SOSCFHessUp .... L-BFGS + Autom. constraints SOSCFAutoConstrain .... off + Level Shifting CNVShift .... on + Level shift para. LevelShift .... 0.2500 + Turn off err/grad. ShiftErr .... 0.0010 + Zerner damping CNVZerner .... off + Static damping CNVDamp .... on + Fraction old density DampFac .... 0.7000 + Max. Damping (<1) DampMax .... 0.9800 + Min. Damping (>=0) DampMin .... 0.0000 + Turn off err/grad. DampErr .... 0.1000 + +SCF Procedure: + Maximum # iterations MaxIter .... 125 + SCF integral mode SCFMode .... Direct + Integral package .... SHARK and LIBINT hybrid scheme + Reset frequency DirectResetFreq .... 20 + Integral Threshold Thresh .... 2.500e-11 Eh + Primitive CutOff TCut .... 2.500e-12 Eh + +Convergence Tolerance: + Convergence Check Mode ConvCheckMode .... Total+1el-Energy + Convergence forced ConvForced .... 0 + Energy Change TolE .... 1.000e-08 Eh + 1-El. energy change .... 1.000e-05 Eh + Orbital Gradient TolG .... 1.000e-05 + Orbital Rotation angle TolX .... 1.000e-05 + DIIS Error TolErr .... 5.000e-07 + +------------------------------ +INITIAL GUESS: MODEL POTENTIAL +------------------------------ +Loading Hartree-Fock densities ... done +Calculating cut-offs ... done +Initializing the effective Hamiltonian ... done +Setting up the integral package (SHARK) ... done +Starting the Coulomb interaction ... done ( 0.1 sec) +Making the grid ... done ( 0.1 sec) +Mapping shells ... done +Starting the XC term evaluation ... done ( 0.2 sec) + promolecular density results + # of electrons = 71.996361766 + EX = -61.999737409 + EC = -2.413087859 + EX+EC = -64.412825267 +Transforming the Hamiltonian ... done ( 0.0 sec) +Diagonalizing the Hamiltonian ... done ( 0.1 sec) +Back transforming the eigenvectors ... done ( 0.0 sec) +Now organizing SCF variables ... done + ------------------ + INITIAL GUESS DONE ( 0.6 sec) + ------------------ + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** +Finished Guess after 1.3 sec +Maximum memory used throughout the entire GUESS-calculation: 101.6 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------------------- + ORCA LEAN-SCF + memory conserving SCF solver +------------------------------------------------------------------------------------------- + +----------------------------------------D-I-I-S-------------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) +------------------------------------------------------------------------------------------- + *** Starting incremental Fock matrix formation *** + 1 -495.4471571320630119 0.00e+00 1.03e-03 3.54e-02 2.68e-01 0.700 3.1 +Warning: op=0 Small HOMO/LUMO gap ( 0.097) - skipping pre-diagonalization + Will do a full diagonalization + 2 -495.5705083586288993 -1.23e-01 6.88e-04 1.57e-02 7.67e-02 0.700 3.2 + ***Turning on AO-DIIS*** + 3 -495.6091166264033063 -3.86e-02 3.20e-04 6.78e-03 2.14e-02 0.700 2.9 + 4 -495.6333329507737062 -2.42e-02 5.52e-04 1.59e-02 1.28e-02 0.000 2.9 + 5 -495.6895386262616512 -5.62e-02 1.87e-04 5.35e-03 8.34e-03 0.000 2.9 + *** Initializing SOSCF *** +---------------------------------------S-O-S-C-F-------------------------------------- +Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) +-------------------------------------------------------------------------------------- + 6 -495.6901541467906327 -6.16e-04 1.01e-04 3.06e-03 2.39e-03 3.0 + *** Restarting incremental Fock matrix formation *** + 7 -495.6902212921559112 -6.71e-05 1.00e-04 3.22e-03 4.12e-04 3.0 + 8 -495.6902085171993804 1.28e-05 3.47e-05 9.04e-04 1.03e-03 2.5 + 9 -495.6902309884193301 -2.25e-05 4.35e-05 1.36e-03 2.16e-04 2.4 + 10 -495.6902314498148598 -4.61e-07 6.05e-06 2.03e-04 2.00e-04 2.5 + 11 -495.6902328476484172 -1.40e-06 1.84e-05 6.15e-04 1.41e-04 2.3 + 12 -495.6902328193918947 2.83e-08 7.09e-06 2.25e-04 2.02e-04 2.4 + 13 -495.6902332829789657 -4.64e-07 8.10e-06 2.31e-04 6.22e-05 2.3 + 14 -495.6902330089041016 2.74e-07 3.99e-06 1.07e-04 1.06e-04 2.3 + 15 -495.6902336432361835 -6.34e-07 3.04e-06 8.90e-05 1.37e-05 2.3 + 16 -495.6902336018018786 4.14e-08 1.50e-06 3.77e-05 2.29e-05 2.2 + 17 -495.6902335741734760 2.76e-08 1.99e-06 5.14e-05 1.02e-05 2.2 + 18 -495.6902336633282857 -8.92e-08 1.19e-06 4.92e-05 1.07e-05 2.2 + 19 -495.6902338076542947 -1.44e-07 2.01e-06 7.54e-05 1.58e-06 2.1 + *** Gradient check signals convergence *** + + ***************************************************** + * SUCCESS * + * SCF CONVERGED AFTER 19 CYCLES * + ***************************************************** + + **** ENERGY FILE WAS UPDATED (orca_sscc.en.tmp) **** + +---------------- +TOTAL SCF ENERGY +---------------- + +Total Energy : -495.69023373071332 Eh -13488.41700 eV + +Components: +Nuclear Repulsion : 487.77478029872395 Eh 13273.02656 eV +Electronic Energy : -983.46501402943727 Eh -26761.44356 eV +One Electron Energy: -1642.23313267104572 Eh -44687.43541 eV +Two Electron Energy: 658.76811864160845 Eh 17925.99185 eV + +Virial components: +Potential Energy : -989.18071682644302 Eh -26916.97574 eV +Kinetic Energy : 493.49048309572970 Eh 13428.55874 eV +Virial Ratio : 2.00445753405655 + +DFT components: +N(Alpha) : 36.000048034928 electrons +N(Beta) : 36.000048034928 electrons +N(Total) : 72.000096069855 electrons +E(X) : -62.950742414355 Eh +E(C) : -2.416048433890 Eh +E(XC) : -65.366790848246 Eh + +--------------- +SCF CONVERGENCE +--------------- + + Last Energy change ... 1.4433e-07 Tolerance : 1.0000e-08 + Last MAX-Density change ... 7.5367e-05 Tolerance : 1.0000e-07 + Last RMS-Density change ... 2.0076e-06 Tolerance : 5.0000e-09 + Last DIIS Error ... 2.3914e-03 Tolerance : 5.0000e-07 + Last Orbital Gradient ... 1.5841e-06 Tolerance : 1.0000e-05 + Last Orbital Rotation ... 1.0911e-05 Tolerance : 1.0000e-05 + + +---------------- +ORBITAL ENERGIES +---------------- + + NO OCC E(Eh) E(eV) + 0 2.0000 -18.817649 -512.0543 + 1 2.0000 -18.806241 -511.7438 + 2 2.0000 -18.740642 -509.9588 + 3 2.0000 -9.973448 -271.3913 + 4 2.0000 -9.971965 -271.3510 + 5 2.0000 -9.965368 -271.1714 + 6 2.0000 -9.913060 -269.7481 + 7 2.0000 -9.912724 -269.7389 + 8 2.0000 -9.909236 -269.6440 + 9 2.0000 -9.908860 -269.6338 + 10 2.0000 -1.018147 -27.7052 + 11 2.0000 -0.990166 -26.9438 + 12 2.0000 -0.947828 -25.7917 + 13 2.0000 -0.792585 -21.5673 + 14 2.0000 -0.700132 -19.0516 + 15 2.0000 -0.693763 -18.8782 + 16 2.0000 -0.606907 -16.5148 + 17 2.0000 -0.594873 -16.1873 + 18 2.0000 -0.526939 -14.3387 + 19 2.0000 -0.515666 -14.0320 + 20 2.0000 -0.508431 -13.8351 + 21 2.0000 -0.452275 -12.3070 + 22 2.0000 -0.420505 -11.4425 + 23 2.0000 -0.410281 -11.1643 + 24 2.0000 -0.404348 -11.0029 + 25 2.0000 -0.398899 -10.8546 + 26 2.0000 -0.379096 -10.3157 + 27 2.0000 -0.361332 -9.8324 + 28 2.0000 -0.359996 -9.7960 + 29 2.0000 -0.351174 -9.5559 + 30 2.0000 -0.347331 -9.4514 + 31 2.0000 -0.320982 -8.7344 + 32 2.0000 -0.304539 -8.2869 + 33 2.0000 -0.237134 -6.4527 + 34 2.0000 -0.212971 -5.7952 + 35 2.0000 -0.212708 -5.7881 + 36 0.0000 -0.097316 -2.6481 + 37 0.0000 -0.054002 -1.4695 + 38 0.0000 -0.041256 -1.1226 + 39 0.0000 -0.006774 -0.1843 + 40 0.0000 -0.003101 -0.0844 + 41 0.0000 -0.002669 -0.0726 + 42 0.0000 0.020231 0.5505 + 43 0.0000 0.028324 0.7707 + 44 0.0000 0.043549 1.1850 + 45 0.0000 0.044022 1.1979 + 46 0.0000 0.054167 1.4740 +*Only the first 10 virtual orbitals were printed. + + ******************************** + * MULLIKEN POPULATION ANALYSIS * + ******************************** + +----------------------- +MULLIKEN ATOMIC CHARGES +----------------------- + 0 O : -0.351306 + 1 C : 0.170716 + 2 C : -0.123720 + 3 C : -0.097197 + 4 C : 0.028078 + 5 C : 0.173086 + 6 O : -0.365162 + 7 C : -0.089543 + 8 C : 0.164136 + 9 O : -0.383580 + 10 H : 0.273133 + 11 H : 0.111419 + 12 H : 0.098221 + 13 H : 0.043336 + 14 H : 0.093302 + 15 H : 0.255081 +Sum of atomic charges: -0.0000000 + +-------------------------------- +MULLIKEN REDUCED ORBITAL CHARGES +-------------------------------- + 0 O s : 3.797263 s : 3.797263 + pz : 1.746960 p : 4.512370 + px : 1.297118 + py : 1.468292 + dz2 : 0.004204 d : 0.038606 + dxz : 0.010060 + dyz : 0.002067 + dx2y2 : 0.013123 + dxy : 0.009152 + f0 : 0.000500 f : 0.002846 + f+1 : 0.000492 + f-1 : 0.000328 + f+2 : 0.000411 + f-2 : 0.000038 + f+3 : 0.000507 + f-3 : 0.000571 + g0 : 0.000013 g : 0.000221 + g+1 : 0.000028 + g-1 : 0.000004 + g+2 : 0.000025 + g-2 : 0.000007 + g+3 : 0.000025 + g-3 : 0.000001 + g+4 : 0.000049 + g-4 : 0.000068 + + 1 C s : 3.091701 s : 3.091701 + pz : 0.941528 p : 2.563730 + px : 0.710528 + py : 0.911674 + dz2 : 0.007591 d : 0.157634 + dxz : 0.050599 + dyz : 0.024723 + dx2y2 : 0.010633 + dxy : 0.064088 + f0 : 0.002339 f : 0.015279 + f+1 : 0.001278 + f-1 : 0.001044 + f+2 : 0.002456 + f-2 : 0.001090 + f+3 : 0.001885 + f-3 : 0.005187 + g0 : 0.000033 g : 0.000940 + g+1 : 0.000133 + g-1 : 0.000033 + g+2 : 0.000083 + g-2 : 0.000052 + g+3 : 0.000130 + g-3 : 0.000009 + g+4 : 0.000244 + g-4 : 0.000222 + + 2 C s : 3.159756 s : 3.159756 + pz : 0.995199 p : 2.868071 + px : 0.911928 + py : 0.960943 + dz2 : 0.006135 d : 0.087146 + dxz : 0.021708 + dyz : 0.009574 + dx2y2 : 0.017960 + dxy : 0.031770 + f0 : 0.001387 f : 0.008251 + f+1 : 0.000853 + f-1 : 0.000896 + f+2 : 0.000850 + f-2 : 0.000683 + f+3 : 0.001346 + f-3 : 0.002237 + g0 : 0.000015 g : 0.000496 + g+1 : 0.000032 + g-1 : 0.000020 + g+2 : 0.000029 + g-2 : 0.000034 + g+3 : 0.000080 + g-3 : 0.000008 + g+4 : 0.000132 + g-4 : 0.000147 + + 3 C s : 3.161500 s : 3.161500 + pz : 0.937020 p : 2.816757 + px : 0.937833 + py : 0.941905 + dz2 : 0.006435 d : 0.109975 + dxz : 0.022330 + dyz : 0.013143 + dx2y2 : 0.023154 + dxy : 0.044912 + f0 : 0.001323 f : 0.008469 + f+1 : 0.000787 + f-1 : 0.000838 + f+2 : 0.001145 + f-2 : 0.000498 + f+3 : 0.001280 + f-3 : 0.002597 + g0 : 0.000014 g : 0.000496 + g+1 : 0.000036 + g-1 : 0.000023 + g+2 : 0.000031 + g-2 : 0.000032 + g+3 : 0.000078 + g-3 : 0.000006 + g+4 : 0.000141 + g-4 : 0.000136 + + 4 C s : 3.159550 s : 3.159550 + pz : 0.983992 p : 2.661539 + px : 0.830937 + py : 0.846610 + dz2 : 0.008274 d : 0.139570 + dxz : 0.017385 + dyz : 0.029040 + dx2y2 : 0.050342 + dxy : 0.034529 + f0 : 0.001752 f : 0.010727 + f+1 : 0.000968 + f-1 : 0.000824 + f+2 : 0.000468 + f-2 : 0.001240 + f+3 : 0.001732 + f-3 : 0.003744 + g0 : 0.000015 g : 0.000536 + g+1 : 0.000026 + g-1 : 0.000039 + g+2 : 0.000030 + g-2 : 0.000037 + g+3 : 0.000094 + g-3 : 0.000010 + g+4 : 0.000145 + g-4 : 0.000141 + + 5 C s : 3.111386 s : 3.111386 + pz : 0.747435 p : 2.524790 + px : 0.902382 + py : 0.874974 + dz2 : 0.006405 d : 0.177402 + dxz : 0.026815 + dyz : 0.021579 + dx2y2 : 0.067505 + dxy : 0.055099 + f0 : 0.001334 f : 0.012172 + f+1 : 0.000701 + f-1 : 0.001087 + f+2 : 0.001220 + f-2 : 0.001303 + f+3 : 0.002201 + f-3 : 0.004327 + g0 : 0.000035 g : 0.001164 + g+1 : 0.000049 + g-1 : 0.000083 + g+2 : 0.000067 + g-2 : 0.000094 + g+3 : 0.000175 + g-3 : 0.000006 + g+4 : 0.000327 + g-4 : 0.000327 + + 6 O s : 3.869640 s : 3.869640 + pz : 1.334309 p : 4.453321 + px : 1.692757 + py : 1.426255 + dz2 : 0.003734 d : 0.039037 + dxz : 0.004182 + dyz : 0.010925 + dx2y2 : 0.010265 + dxy : 0.009930 + f0 : 0.000318 f : 0.002943 + f+1 : 0.000083 + f-1 : 0.000150 + f+2 : 0.000229 + f-2 : 0.000633 + f+3 : 0.000490 + f-3 : 0.001041 + g0 : 0.000008 g : 0.000220 + g+1 : 0.000013 + g-1 : 0.000037 + g+2 : 0.000010 + g-2 : 0.000015 + g+3 : 0.000043 + g-3 : 0.000001 + g+4 : 0.000055 + g-4 : 0.000040 + + 7 C s : 3.180750 s : 3.180750 + pz : 0.967660 p : 2.819253 + px : 0.894178 + py : 0.957415 + dz2 : 0.006983 d : 0.080658 + dxz : 0.021354 + dyz : 0.009378 + dx2y2 : 0.017279 + dxy : 0.025664 + f0 : 0.001393 f : 0.008385 + f+1 : 0.000806 + f-1 : 0.000871 + f+2 : 0.000901 + f-2 : 0.000815 + f+3 : 0.001360 + f-3 : 0.002240 + g0 : 0.000015 g : 0.000497 + g+1 : 0.000041 + g-1 : 0.000019 + g+2 : 0.000031 + g-2 : 0.000027 + g+3 : 0.000078 + g-3 : 0.000008 + g+4 : 0.000130 + g-4 : 0.000147 + + 8 C s : 3.090788 s : 3.090788 + pz : 0.989947 p : 2.589608 + px : 0.820000 + py : 0.779660 + dz2 : 0.007559 d : 0.139473 + dxz : 0.031764 + dyz : 0.030921 + dx2y2 : 0.043695 + dxy : 0.025534 + f0 : 0.002351 f : 0.015088 + f+1 : 0.001192 + f-1 : 0.001196 + f+2 : 0.001042 + f-2 : 0.002379 + f+3 : 0.002075 + f-3 : 0.004852 + g0 : 0.000035 g : 0.000908 + g+1 : 0.000079 + g-1 : 0.000083 + g+2 : 0.000049 + g-2 : 0.000079 + g+3 : 0.000111 + g-3 : 0.000025 + g+4 : 0.000237 + g-4 : 0.000209 + + 9 O s : 3.781034 s : 3.781034 + pz : 1.792576 p : 4.560934 + px : 1.538495 + py : 1.229863 + dz2 : 0.004041 d : 0.038402 + dxz : 0.006071 + dyz : 0.005843 + dx2y2 : 0.008131 + dxy : 0.014316 + f0 : 0.000501 f : 0.002998 + f+1 : 0.000331 + f-1 : 0.000576 + f+2 : 0.000054 + f-2 : 0.000420 + f+3 : 0.000619 + f-3 : 0.000497 + g0 : 0.000013 g : 0.000212 + g+1 : 0.000016 + g-1 : 0.000013 + g+2 : 0.000005 + g-2 : 0.000027 + g+3 : 0.000019 + g-3 : 0.000007 + g+4 : 0.000049 + g-4 : 0.000065 + + 10 H s : 0.622308 s : 0.622308 + pz : 0.038077 p : 0.094126 + px : 0.023489 + py : 0.032560 + dz2 : 0.000644 d : 0.010186 + dxz : 0.000905 + dyz : 0.003437 + dx2y2 : 0.002485 + dxy : 0.002716 + f0 : 0.000039 f : 0.000247 + f+1 : 0.000011 + f-1 : 0.000027 + f+2 : 0.000028 + f-2 : 0.000032 + f+3 : 0.000040 + f-3 : 0.000070 + + 11 H s : 0.843004 s : 0.843004 + pz : 0.017261 p : 0.041804 + px : 0.011609 + py : 0.012934 + dz2 : 0.000223 d : 0.003744 + dxz : 0.000354 + dyz : 0.001151 + dx2y2 : 0.001143 + dxy : 0.000873 + f0 : 0.000006 f : 0.000029 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000004 + f-2 : 0.000006 + f+3 : 0.000001 + f-3 : 0.000009 + + 12 H s : 0.853576 s : 0.853576 + pz : 0.018066 p : 0.044417 + px : 0.014163 + py : 0.012188 + dz2 : 0.000218 d : 0.003758 + dxz : 0.000497 + dyz : 0.000969 + dx2y2 : 0.001435 + dxy : 0.000638 + f0 : 0.000006 f : 0.000028 + f+1 : 0.000001 + f-1 : 0.000001 + f+2 : 0.000001 + f-2 : 0.000007 + f+3 : 0.000002 + f-3 : 0.000009 + + 13 H s : 0.916006 s : 0.916006 + pz : 0.009560 p : 0.037165 + px : 0.011220 + py : 0.016384 + dz2 : 0.000306 d : 0.003476 + dxz : 0.000339 + dyz : 0.000878 + dx2y2 : 0.001131 + dxy : 0.000822 + f0 : 0.000004 f : 0.000017 + f+1 : 0.000000 + f-1 : -0.000000 + f+2 : 0.000003 + f-2 : 0.000004 + f+3 : 0.000001 + f-3 : 0.000006 + + 14 H s : 0.854184 s : 0.854184 + pz : 0.016481 p : 0.048419 + px : 0.018696 + py : 0.013242 + dz2 : 0.000249 d : 0.004063 + dxz : 0.000419 + dyz : 0.001102 + dx2y2 : 0.001240 + dxy : 0.001053 + f0 : 0.000006 f : 0.000031 + f+1 : 0.000002 + f-1 : 0.000001 + f+2 : 0.000004 + f-2 : 0.000007 + f+3 : 0.000002 + f-3 : 0.000010 + + 15 H s : 0.646998 s : 0.646998 + pz : 0.039898 p : 0.087346 + px : 0.025425 + py : 0.022022 + dz2 : 0.000589 d : 0.010312 + dxz : 0.001107 + dyz : 0.003692 + dx2y2 : 0.002786 + dxy : 0.002138 + f0 : 0.000042 f : 0.000263 + f+1 : 0.000011 + f-1 : 0.000027 + f+2 : 0.000022 + f-2 : 0.000045 + f+3 : 0.000044 + f-3 : 0.000073 + + + + ******************************* + * LOEWDIN POPULATION ANALYSIS * + ******************************* + +---------------------- +LOEWDIN ATOMIC CHARGES +---------------------- + 0 O : 0.607566 + 1 C : -0.227702 + 2 C : 0.117489 + 3 C : 0.104609 + 4 C : -0.118762 + 5 C : -0.217805 + 6 O : 0.227282 + 7 C : 0.126766 + 8 C : -0.222036 + 9 O : 0.592176 + 10 H : -0.348588 + 11 H : -0.077786 + 12 H : -0.079496 + 13 H : -0.082149 + 14 H : -0.076698 + 15 H : -0.324866 + +------------------------------- +LOEWDIN REDUCED ORBITAL CHARGES +------------------------------- + 0 O s : 3.049729 s : 3.049729 + pz : 1.483285 p : 4.142982 + px : 1.273047 + py : 1.386649 + dz2 : 0.018013 d : 0.179891 + dxz : 0.044184 + dyz : 0.001389 + dx2y2 : 0.052130 + dxy : 0.064175 + f0 : 0.002017 f : 0.018617 + f+1 : 0.001376 + f-1 : 0.000839 + f+2 : 0.003001 + f-2 : 0.000329 + f+3 : 0.004098 + f-3 : 0.006958 + g0 : 0.000044 g : 0.001215 + g+1 : 0.000216 + g-1 : 0.000060 + g+2 : 0.000133 + g-2 : 0.000106 + g+3 : 0.000215 + g-3 : 0.000025 + g+4 : 0.000058 + g-4 : 0.000358 + + 1 C s : 2.585295 s : 2.585295 + pz : 0.787708 p : 2.638859 + px : 0.845917 + py : 1.005234 + dz2 : 0.073233 d : 0.874547 + dxz : 0.179893 + dyz : 0.097632 + dx2y2 : 0.258625 + dxy : 0.265163 + f0 : 0.007768 f : 0.121187 + f+1 : 0.010718 + f-1 : 0.004836 + f+2 : 0.022953 + f-2 : 0.009536 + f+3 : 0.020092 + f-3 : 0.045284 + g0 : 0.000332 g : 0.007815 + g+1 : 0.001609 + g-1 : 0.000393 + g+2 : 0.001042 + g-2 : 0.000649 + g+3 : 0.000624 + g-3 : 0.000073 + g+4 : 0.001464 + g-4 : 0.001629 + + 2 C s : 2.597098 s : 2.597098 + pz : 0.804639 p : 2.740696 + px : 0.983993 + py : 0.952064 + dz2 : 0.041895 d : 0.491864 + dxz : 0.084191 + dyz : 0.036974 + dx2y2 : 0.146464 + dxy : 0.182340 + f0 : 0.002964 f : 0.050300 + f+1 : 0.003777 + f-1 : 0.003425 + f+2 : 0.006607 + f-2 : 0.005760 + f+3 : 0.009555 + f-3 : 0.018214 + g0 : 0.000099 g : 0.002552 + g+1 : 0.000392 + g-1 : 0.000225 + g+2 : 0.000295 + g-2 : 0.000370 + g+3 : 0.000139 + g-3 : 0.000047 + g+4 : 0.000355 + g-4 : 0.000630 + + 3 C s : 2.595565 s : 2.595565 + pz : 0.767113 p : 2.718406 + px : 0.983939 + py : 0.967354 + dz2 : 0.041630 d : 0.526840 + dxz : 0.087992 + dyz : 0.050973 + dx2y2 : 0.146760 + dxy : 0.199486 + f0 : 0.002745 f : 0.052043 + f+1 : 0.003567 + f-1 : 0.003422 + f+2 : 0.009432 + f-2 : 0.003626 + f+3 : 0.009407 + f-3 : 0.019843 + g0 : 0.000092 g : 0.002537 + g+1 : 0.000399 + g-1 : 0.000257 + g+2 : 0.000338 + g-2 : 0.000329 + g+3 : 0.000131 + g-3 : 0.000021 + g+4 : 0.000523 + g-4 : 0.000447 + + 4 C s : 2.598757 s : 2.598757 + pz : 0.815577 p : 2.785647 + px : 0.976974 + py : 0.993096 + dz2 : 0.058293 d : 0.664367 + dxz : 0.067714 + dyz : 0.111696 + dx2y2 : 0.229419 + dxy : 0.197245 + f0 : 0.004586 f : 0.066799 + f+1 : 0.004449 + f-1 : 0.004096 + f+2 : 0.004702 + f-2 : 0.010272 + f+3 : 0.011260 + f-3 : 0.027435 + g0 : 0.000119 g : 0.003192 + g+1 : 0.000254 + g-1 : 0.000443 + g+2 : 0.000375 + g-2 : 0.000383 + g+3 : 0.000235 + g-3 : 0.000054 + g+4 : 0.000700 + g-4 : 0.000628 + + 5 C s : 2.637827 s : 2.637827 + pz : 0.659257 p : 2.601718 + px : 0.965120 + py : 0.977341 + dz2 : 0.064903 d : 0.851593 + dxz : 0.100817 + dyz : 0.079777 + dx2y2 : 0.315148 + dxy : 0.290948 + f0 : 0.006391 f : 0.116363 + f+1 : 0.005571 + f-1 : 0.009479 + f+2 : 0.011267 + f-2 : 0.012267 + f+3 : 0.021818 + f-3 : 0.049568 + g0 : 0.000415 g : 0.010306 + g+1 : 0.000693 + g-1 : 0.001354 + g+2 : 0.001063 + g-2 : 0.001106 + g+3 : 0.000843 + g-3 : 0.000078 + g+4 : 0.002731 + g-4 : 0.002023 + + 6 O s : 3.294924 s : 3.294924 + pz : 1.231879 p : 4.310377 + px : 1.567707 + py : 1.510792 + dz2 : 0.014256 d : 0.149097 + dxz : 0.007779 + dyz : 0.020256 + dx2y2 : 0.057710 + dxy : 0.049096 + f0 : 0.001224 f : 0.016719 + f+1 : 0.000856 + f-1 : 0.001434 + f+2 : 0.000593 + f-2 : 0.001767 + f+3 : 0.003285 + f-3 : 0.007560 + g0 : 0.000061 g : 0.001600 + g+1 : 0.000052 + g-1 : 0.000141 + g+2 : 0.000099 + g-2 : 0.000128 + g+3 : 0.000154 + g-3 : 0.000014 + g+4 : 0.000597 + g-4 : 0.000354 + + 7 C s : 2.590480 s : 2.590480 + pz : 0.788670 p : 2.726900 + px : 0.976397 + py : 0.961833 + dz2 : 0.043882 d : 0.501145 + dxz : 0.094721 + dyz : 0.037086 + dx2y2 : 0.164650 + dxy : 0.160806 + f0 : 0.002989 f : 0.052103 + f+1 : 0.004054 + f-1 : 0.003319 + f+2 : 0.007528 + f-2 : 0.005998 + f+3 : 0.009435 + f-3 : 0.018781 + g0 : 0.000099 g : 0.002606 + g+1 : 0.000463 + g-1 : 0.000210 + g+2 : 0.000344 + g-2 : 0.000311 + g+3 : 0.000152 + g-3 : 0.000035 + g+4 : 0.000378 + g-4 : 0.000614 + + 8 C s : 2.583087 s : 2.583087 + pz : 0.821950 p : 2.657794 + px : 0.966097 + py : 0.869747 + dz2 : 0.071321 d : 0.854830 + dxz : 0.141912 + dyz : 0.127478 + dx2y2 : 0.236478 + dxy : 0.277642 + f0 : 0.007776 f : 0.118919 + f+1 : 0.007816 + f-1 : 0.007792 + f+2 : 0.008988 + f-2 : 0.022451 + f+3 : 0.020576 + f-3 : 0.043521 + g0 : 0.000341 g : 0.007406 + g+1 : 0.000954 + g-1 : 0.000923 + g+2 : 0.000538 + g-2 : 0.001094 + g+3 : 0.000467 + g-3 : 0.000226 + g+4 : 0.001503 + g-4 : 0.001360 + + 9 O s : 3.040408 s : 3.040408 + pz : 1.520227 p : 4.159805 + px : 1.427050 + py : 1.212527 + dz2 : 0.019646 d : 0.188802 + dxz : 0.022605 + dyz : 0.026590 + dx2y2 : 0.060220 + dxy : 0.059741 + f0 : 0.002098 f : 0.017634 + f+1 : 0.000760 + f-1 : 0.001511 + f+2 : 0.000251 + f-2 : 0.002951 + f+3 : 0.004657 + f-3 : 0.005406 + g0 : 0.000050 g : 0.001176 + g+1 : 0.000120 + g-1 : 0.000149 + g+2 : 0.000096 + g-2 : 0.000143 + g+3 : 0.000196 + g-3 : 0.000057 + g+4 : 0.000042 + g-4 : 0.000324 + + 10 H s : 0.659332 s : 0.659332 + pz : 0.132370 p : 0.497259 + px : 0.108151 + py : 0.256738 + dz2 : 0.015872 d : 0.181797 + dxz : 0.008884 + dyz : 0.053705 + dx2y2 : 0.057004 + dxy : 0.046333 + f0 : 0.001403 f : 0.010201 + f+1 : 0.000329 + f-1 : 0.001146 + f+2 : 0.001297 + f-2 : 0.001128 + f+3 : 0.001958 + f-3 : 0.002941 + + 11 H s : 0.790431 s : 0.790431 + pz : 0.066199 p : 0.225936 + px : 0.061250 + py : 0.098486 + dz2 : 0.004541 d : 0.059761 + dxz : 0.004225 + dyz : 0.015868 + dx2y2 : 0.018926 + dxy : 0.016202 + f0 : 0.000211 f : 0.001659 + f+1 : 0.000060 + f-1 : 0.000140 + f+2 : 0.000142 + f-2 : 0.000239 + f+3 : 0.000295 + f-3 : 0.000571 + + 12 H s : 0.789963 s : 0.789963 + pz : 0.065101 p : 0.229121 + px : 0.073344 + py : 0.090676 + dz2 : 0.004554 d : 0.058781 + dxz : 0.006454 + dyz : 0.012392 + dx2y2 : 0.021247 + dxy : 0.014134 + f0 : 0.000196 f : 0.001631 + f+1 : 0.000080 + f-1 : 0.000121 + f+2 : 0.000049 + f-2 : 0.000308 + f+3 : 0.000312 + f-3 : 0.000566 + + 13 H s : 0.820823 s : 0.820823 + pz : 0.040099 p : 0.208356 + px : 0.062503 + py : 0.105754 + dz2 : 0.004834 d : 0.051598 + dxz : 0.003220 + dyz : 0.010764 + dx2y2 : 0.017038 + dxy : 0.015742 + f0 : 0.000131 f : 0.001372 + f+1 : 0.000062 + f-1 : 0.000134 + f+2 : 0.000096 + f-2 : 0.000158 + f+3 : 0.000313 + f-3 : 0.000478 + + 14 H s : 0.779660 s : 0.779660 + pz : 0.063674 p : 0.235353 + px : 0.072593 + py : 0.099086 + dz2 : 0.004605 d : 0.060041 + dxz : 0.004537 + dyz : 0.015333 + dx2y2 : 0.019653 + dxy : 0.015913 + f0 : 0.000205 f : 0.001644 + f+1 : 0.000064 + f-1 : 0.000138 + f+2 : 0.000130 + f-2 : 0.000245 + f+3 : 0.000286 + f-3 : 0.000577 + + 15 H s : 0.670037 s : 0.670037 + pz : 0.133234 p : 0.464089 + px : 0.155555 + py : 0.175301 + dz2 : 0.014999 d : 0.180221 + dxz : 0.015814 + dyz : 0.049282 + dx2y2 : 0.046774 + dxy : 0.053353 + f0 : 0.001494 f : 0.010519 + f+1 : 0.000451 + f-1 : 0.000992 + f+2 : 0.000740 + f-2 : 0.001833 + f+3 : 0.002013 + f-3 : 0.002996 + + + + ***************************** + * MAYER POPULATION ANALYSIS * + ***************************** + + NA - Mulliken gross atomic population + ZA - Total nuclear charge + QA - Mulliken gross atomic charge + VA - Mayer's total valence + BVA - Mayer's bonded valence + FA - Mayer's free valence + + ATOM NA ZA QA VA BVA FA + 0 O 8.3513 8.0000 -0.3513 2.1536 2.1536 0.0000 + 1 C 5.8293 6.0000 0.1707 4.0435 4.0435 0.0000 + 2 C 6.1237 6.0000 -0.1237 3.9716 3.9716 -0.0000 + 3 C 6.0972 6.0000 -0.0972 4.0384 4.0384 -0.0000 + 4 C 5.9719 6.0000 0.0281 3.8511 3.8511 -0.0000 + 5 C 5.8269 6.0000 0.1731 4.0697 4.0697 0.0000 + 6 O 8.3652 8.0000 -0.3652 2.1043 2.1043 0.0000 + 7 C 6.0895 6.0000 -0.0895 3.9510 3.9510 -0.0000 + 8 C 5.8359 6.0000 0.1641 3.9534 3.9534 0.0000 + 9 O 8.3836 8.0000 -0.3836 2.1230 2.1230 -0.0000 + 10 H 0.7269 1.0000 0.2731 1.0191 1.0191 0.0000 + 11 H 0.8886 1.0000 0.1114 1.0286 1.0286 -0.0000 + 12 H 0.9018 1.0000 0.0982 1.0359 1.0359 -0.0000 + 13 H 0.9567 1.0000 0.0433 1.0214 1.0214 0.0000 + 14 H 0.9067 1.0000 0.0933 1.0384 1.0384 -0.0000 + 15 H 0.7449 1.0000 0.2551 1.0234 1.0234 0.0000 + + Mayer bond orders larger than 0.100000 +B( 0-O , 1-C ) : 1.1066 B( 0-O , 10-H ) : 0.9379 B( 1-C , 2-C ) : 1.3712 +B( 1-C , 8-C ) : 1.3413 B( 2-C , 3-C ) : 1.4331 B( 2-C , 11-H ) : 0.9837 +B( 3-C , 4-C ) : 1.3689 B( 3-C , 12-H ) : 0.9839 B( 4-C , 5-C ) : 1.0534 +B( 4-C , 7-C ) : 1.3155 B( 5-C , 6-O ) : 1.9253 B( 5-C , 13-H ) : 0.9631 +B( 7-C , 8-C ) : 1.4451 B( 7-C , 14-H ) : 0.9973 B( 8-C , 9-O ) : 1.0286 +B( 9-O , 15-H ) : 0.9641 + +------- +TIMINGS +------- + +Total SCF time: 0 days 0 hours 0 min 51 sec + +Total time .... 51.800 sec +Sum of individual times .... 49.854 sec ( 96.2%) + +SCF preparation .... 0.556 sec ( 1.1%) +Fock matrix formation .... 44.161 sec ( 85.3%) + Startup .... 0.175 sec ( 0.4% of F) + Split-RI-J .... 36.519 sec ( 82.7% of F) + XC integration .... 8.653 sec ( 19.6% of F) + XC Preparation .... 0.000 sec ( 0.0% of XC) + Basis function eval. .... 1.279 sec ( 14.8% of XC) + Density eval. .... 2.676 sec ( 30.9% of XC) + XC-Functional eval. .... 0.052 sec ( 0.6% of XC) + XC-Potential eval. .... 4.140 sec ( 47.8% of XC) +Diagonalization .... 0.000 sec ( 0.0%) +Density matrix formation .... 0.602 sec ( 1.2%) +Total Energy calculation .... 0.243 sec ( 0.5%) +Population analysis .... 0.162 sec ( 0.3%) +Orbital Transformation .... 0.512 sec ( 1.0%) +Orbital Orthonormalization .... 0.000 sec ( 0.0%) +DIIS solution .... 1.801 sec ( 3.5%) +SOSCF solution .... 1.818 sec ( 3.5%) +Finished LeanSCF after 51.8 sec + +Maximum memory used throughout the entire LEANSCF-calculation: 131.0 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY INTEGRAL CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 16 +Number of basis functions ... 1108 +Max core memory ... 4096 MB + +Dipole integrals ... YES +Quadrupole integrals ... NO +Linear momentum integrals ... NO +Angular momentum integrals ... NO +Higher moments length integrals ... NO +Higher moments velocity integrals ... NO +Kinetic energy integrals ... NO +GIAO right hand sides ... NO +GIAO dipole derivative integrals ... NO +SOC integrals ... NO +EPR diamagnetic integrals (GIAO) ... NO +EPR gauge integrals ... NO +Field gradient integrals ... NO ( 0 nuclei) +Spin-dipole/Fermi contact integrals ... YES ( 6 nuclei) +Contact density integrals ... NO ( 0 nuclei) +Nucleus-orbit integrals ... YES ( 6 nuclei) +Geometric perturbations ... NO ( 16 nuclei) + +Choice of electric origin ... Center of mass +Position of electric origin ... ( -0.0243, 0.2433, -0.0184) +Choice of magnetic origin ... GIAO +Position of magnetic origin ... ( 0.0000, 0.0000, 0.0000) + +Calculating integrals ... Electric Dipole (Length) done ( 0.1 sec) +Calculating integrals ... Nucleus-Orbit integrals done ( 1.1 sec) +Calculating integrals ... SD/FC/EFG integrals done ( 0.9 sec) + +Property integrals calculated in 2.1 sec + +Maximum memory used throughout the entire PROPINT-calculation: 133.3 MB + +------------------------- -------------------- +FINAL SINGLE POINT ENERGY -495.690233730713 +------------------------- -------------------- + + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ +------------------------------------------------------------------------------ + ORCA SCF RESPONSE CALCULATION +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 16 +Number of basis functions ... 1108 +Max core memory ... 4096 MB + +Electric field perturbation ... NO +Quadrupolar field perturbation ... NO +Magnetic field perturbation (no GIAO) ... NO +Magnetic field perturbation (with GIAO) ... NO +Linear momentum (velocity) perturbation ... NO +Spin-orbit coupling perturbation ... NO +Choice of electric origin ... Center of mass +Position of electric origin ... -0.024273 0.243349 -0.018381 +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 +Nuclear geometric perturbations ... NO ( 48 perturbations) +Nucleus-orbit perturbations ... YES ( 12 perturbations) +Spin-dipole/Fermi contact perturbations ... YES ( 28 perturbations) + +Total number of real perturbations ... 0 +Total number of imaginary perturbations ... 12 +Total number of triplet perturbations ... 28 +Total number of SOC perturbations ... 0 + +Using XC Grid ... (orca_sscc.grid_cpscf.tmp) +Recalculating density on grid ... (orca_sscc.grho_cpscf0.tmp) done +Calculating the xc-kernel ... (orca_sscc.fxc_cpscf0.tmp) done + + *************************** + * IMAGINARY PERTURBATIONS * + *************************** + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1108 +Dimension of the CPSCF-problem ... 38592 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 12 +Perturbation type ... IMAGINARY + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 3.9452e-17 ( 0.4 sec 12/ 12 done) + +CP-SCF equations solved in 0.4 sec +Response densities calculated in 0.3 sec + + ************************* + * TRIPLET PERTURBATIONS * + ************************* + + + +------------------- +SHARK CP-SCF DRIVER +------------------- + +Dimension of the orbital basis ... 1108 +Dimension of the CPSCF-problem ... 38592 +Number of operators ... 1 +Max. number of iterations ... 128 +Convergence Tolerance ... 1.0e-04 +Number of perturbations ... 28 +Perturbation type ... TRIPLET + +---------------------------- +POPLE LINEAR EQUATION SOLVER +---------------------------- + + ITERATION 0: ||err||_max = 6.4724e-01 ( 5.1 sec 0/ 28 done) + ITERATION 1: ||err||_max = 6.1783e-02 ( 5.2 sec 0/ 28 done) + ITERATION 2: ||err||_max = 1.6902e-02 ( 5.2 sec 0/ 28 done) + ITERATION 3: ||err||_max = 2.5236e-03 ( 5.2 sec 2/ 28 done) + ITERATION 4: ||err||_max = 3.3546e-04 ( 4.9 sec 24/ 28 done) + ITERATION 5: ||err||_max = 4.6875e-05 ( 0.8 sec 28/ 28 done) + +CP-SCF equations solved in 26.3 sec +Response densities calculated in 0.0 sec + +Maximum memory used throughout the entire SCFRESP-calculation: 631.8 MB + + + ************************************************************ + * Program running with 10 parallel MPI-processes * + * working on a common directory * + ************************************************************ + +------------------------------------------------------------------------------ + ORCA PROPERTY CALCULATIONS +------------------------------------------------------------------------------ + +GBWName ... orca_sscc.gbw +Number of atoms ... 16 +Number of basis functions ... 1108 +Max core memory ... 4096 MB + +Electric properties: +Dipole moment ... YES +Quadrupole moment ... NO +Static polarizability (Dipole/Dipole) ... NO +Static polarizability (Dipole/Quad.) ... NO +Static polarizability (Quad./Quad.) ... NO +Static polarizability (Velocity) ... NO +Static hyperpolarizability ... NO + +Atomic electric properties: +Dipole moment ... NO +Quadrupole moment ... NO +Static polarizability ... NO + +Choice of electric origin ... Center of mass +Position of electric origin ... -0.024273 0.243349 -0.018381 + +General magnetic properties: +Magnetizability ... NO + +EPR properties: +g-Tensor (aka g-matrix) ... NO +Zero-Field splitting spin-orbit ... NO +Zero-field splitting spin-spin ... NO +Hyperfine couplings ... NO ( 0 nuclei) +Quadrupole couplings ... NO ( 0 nuclei) +Contact density ... NO ( 0 nuclei) + +NMR properties: +Chemical shifts ... NO ( 0 nuclei) +Spin-rotation constants ... NO ( 0 nuclei) +Spin-spin couplings ... YES ( 6 nuclei, 9 pairs) + +Choice of magnetic origin ... GIAO +Position of magnetic origin ... 0.000000 0.000000 0.000000 + +Properties with geometric perturbations: +SCF Hessian ... NO +IR spectrum ... NO +VCD spectrum ... NO +X-ray spectroscopy properties: +SCF XES/XAS/RIXS spectra ... NO + +SCF SOC stabilization energy ... NO +Diagonal Born-Oppenheimer correction ... NO + +------------- +DIPOLE MOMENT +------------- + +Method : SCF +Type of density : Electron Density +Multiplicity : 1 +Irrep : 0 +Energy : -495.6902337307133166 Eh +Basis : AO + X Y Z +Electronic contribution: -0.798542696 1.495235421 -0.118282499 +Nuclear contribution : -0.285523503 -1.381544523 0.100868260 + ----------------------------------------- +Total Dipole Moment : -1.084066199 0.113690898 -0.017414239 + ----------------------------------------- +Magnitude (a.u.) : 1.090150631 +Magnitude (Debye) : 2.770942694 + + + +-------------------- +Rotational spectrum +-------------------- + +Rotational constants in cm-1: 0.093913 0.030409 0.022971 +Rotational constants in MHz : 2815.437331 911.646520 688.657362 + +Dipole components along the rotational axes: +x,y,z [a.u.] : -1.076230 0.173656 0.000111 +x,y,z [Debye]: -2.735560 0.441399 0.000283 + + + +Dipole moment calculation done in 0.0 sec + + +----------------------------------------------------------------------- + NMR SPIN-SPIN COUPLING CONSTANTS + ================================ + + Number of nuclear pairs to calculate something: 9 + ---- + Number of nuclear pairs to calculate DSO terms: 9 + Number of nuclear pairs to calculate PSO terms: 9 + Number of nuclear pairs to calculate FC terms: 9 + Number of nuclear pairs to calculate SD terms: 9 + Number of nuclear pairs to calculate SD/FC terms: 9 +----------------------------------------------------------------------- + +Performing DSO num. integration ... done ( 0.2 sec) + +Processing PSO nuclear pairs ... done ( 0.4 sec) +Processing SD/FC nuclear pairs ... done ( 0.7 sec) + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 11 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.5719 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.6434 -1.8348 0.1403 + -4.1147 0.1591 -0.3522 + 0.3123 -0.3356 -4.0912 +Paramagnetic contribution to J (Hz): + 3.6292 1.5530 -0.1181 + 3.8077 0.0048 0.3261 + -0.2882 0.3098 3.9433 +Fermi-contact contribution to J (Hz): + -0.2146 0.0000 0.0000 + 0.0000 -0.2146 0.0000 + 0.0000 0.0000 -0.2146 +Spin-dipolar contribution to J (Hz): + -0.0493 -0.0176 0.0010 + 0.1503 -0.0589 0.0054 + -0.0115 0.0042 -0.0034 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1939 0.3270 -0.0298 + 0.3270 -0.2132 0.0501 + -0.0298 0.0501 0.4071 + +Total spin-spin coupling tensor J (Hz): + -0.4721 0.0275 -0.0066 + 0.1703 -0.3228 0.0294 + -0.0173 0.0284 0.0412 + + Diagonalized JT*J matrix: + + J[10,11](DSO) -4.119 -2.385 -1.072 iso= -2.525 + J[10,11](PSO) 3.969 2.324 1.285 iso= 2.526 + J[10,11](FC) -0.215 -0.215 -0.215 iso= -0.215 + J[10,11](SD) -0.003 -0.012 -0.096 iso= -0.037 + J[10,11](SD/FC) 0.411 0.011 -0.423 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,11](Total) 0.043 -0.277 -0.520 iso= -0.251 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.4740 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.8388 -0.3326 0.0451 + 2.4106 -2.2733 0.0562 + -0.1600 0.0345 -1.7807 +Paramagnetic contribution to J (Hz): + -0.7266 0.3658 -0.0463 + -2.2849 2.2840 -0.0596 + 0.1518 -0.0386 1.7337 +Fermi-contact contribution to J (Hz): + -0.0238 0.0000 0.0000 + 0.0000 -0.0238 0.0000 + 0.0000 0.0000 -0.0238 +Spin-dipolar contribution to J (Hz): + -0.0213 0.0083 -0.0010 + -0.0211 0.0223 -0.0001 + 0.0011 0.0001 0.0227 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0748 0.1040 -0.0093 + 0.1040 -0.0610 0.0153 + -0.0093 0.0153 0.1358 + +Total spin-spin coupling tensor J (Hz): + -0.0076 0.1455 -0.0115 + 0.2087 -0.0518 0.0118 + -0.0163 0.0114 0.0878 + + Diagonalized JT*J matrix: + + J[10,14](DSO) -1.777 -0.896 -0.543 iso= -1.072 + J[10,14](PSO) 1.730 0.987 0.574 iso= 1.097 + J[10,14](FC) -0.024 -0.024 -0.024 iso= -0.024 + J[10,14](SD) 0.023 0.009 -0.008 iso= 0.008 + J[10,14](SD/FC) 0.137 0.017 -0.153 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,14](Total) 0.089 0.093 -0.154 iso= 0.009 + + + +----------------------------------------------------------- + NUCLEUS A = H 10 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.0162 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -1.3487 1.4087 -0.0876 + 6.2967 -1.3553 -0.1294 + -0.4506 -0.1645 -3.7206 +Paramagnetic contribution to J (Hz): + 1.4974 -0.6154 0.0313 + -5.7982 1.6407 0.0949 + 0.4162 0.1322 3.4941 +Fermi-contact contribution to J (Hz): + -0.2896 0.0000 0.0000 + 0.0000 -0.2896 0.0000 + 0.0000 0.0000 -0.2896 +Spin-dipolar contribution to J (Hz): + -0.0907 -0.1454 0.0101 + -0.0692 -0.0768 0.0046 + 0.0047 0.0045 -0.0066 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1539 -0.6032 0.0393 + -0.6032 -0.4513 0.0745 + 0.0393 0.0745 0.6052 + +Total spin-spin coupling tensor J (Hz): + -0.3855 0.0447 -0.0069 + -0.1739 -0.5324 0.0446 + 0.0096 0.0468 0.0826 + + Diagonalized JT*J matrix: + + J[10,15](DSO) -3.729 -4.475 1.779 iso= -2.142 + J[10,15](PSO) 3.501 4.128 -0.996 iso= 2.211 + J[10,15](FC) -0.290 -0.290 -0.290 iso= -0.290 + J[10,15](SD) -0.006 -0.001 -0.167 iso= -0.058 + J[10,15](SD/FC) 0.610 0.273 -0.883 iso= 0.000 + --------------- --------------- --------------- --------------- + J[10,15](Total) 0.086 -0.364 -0.557 iso= -0.278 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 12 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.5334 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.6809 4.2660 -0.2808 + -2.9924 -3.4171 0.1481 + 0.2631 0.2069 -1.1303 +Paramagnetic contribution to J (Hz): + -2.7804 -4.3400 0.2971 + 3.3222 2.5482 -0.1118 + -0.2771 -0.1739 0.7075 +Fermi-contact contribution to J (Hz): + 8.6810 0.0000 0.0000 + 0.0000 8.6810 0.0000 + 0.0000 0.0000 8.6810 +Spin-dipolar contribution to J (Hz): + 0.1473 0.2238 -0.0151 + -0.2107 0.0934 -0.0142 + 0.0178 -0.0107 -0.0735 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.2254 -0.0151 -0.0021 + -0.0151 0.0408 0.0105 + -0.0021 0.0105 0.1846 + +Total spin-spin coupling tensor J (Hz): + 9.5033 0.1347 -0.0010 + 0.1040 7.9464 0.0326 + 0.0017 0.0327 8.3694 + + Diagonalized JT*J matrix: + + J[11,12](DSO) -3.486 -1.117 3.737 iso= -0.289 + J[11,12](PSO) 2.606 0.697 -2.827 iso= 0.158 + J[11,12](FC) 8.681 8.681 8.681 iso= 8.681 + J[11,12](SD) 0.094 -0.074 0.148 iso= 0.056 + J[11,12](SD/FC) 0.041 0.185 -0.226 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,12](Total) 7.935 8.372 9.512 iso= 8.606 + + + +----------------------------------------------------------- + NUCLEUS A = H 11 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.7720 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 0.5987 2.0055 -0.1364 + -0.5158 -1.4681 0.0223 + 0.0524 0.0428 -1.1169 +Paramagnetic contribution to J (Hz): + -0.4753 -1.9464 0.1333 + 0.5779 1.4449 -0.0234 + -0.0557 -0.0440 1.0716 +Fermi-contact contribution to J (Hz): + 0.0363 0.0000 0.0000 + 0.0000 0.0363 0.0000 + 0.0000 0.0000 0.0363 +Spin-dipolar contribution to J (Hz): + 0.0027 0.0028 -0.0003 + -0.0083 0.0094 0.0001 + 0.0005 0.0002 0.0114 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.0523 -0.0029 -0.0006 + -0.0029 -0.0006 0.0040 + -0.0006 0.0040 0.0528 + +Total spin-spin coupling tensor J (Hz): + 0.1101 0.0590 -0.0040 + 0.0509 0.0220 0.0029 + -0.0034 0.0030 0.0552 + + Diagonalized JT*J matrix: + + J[11,13](DSO) -1.642 -1.114 0.770 iso= -0.662 + J[11,13](PSO) 1.601 1.069 -0.628 iso= 0.680 + J[11,13](FC) 0.036 0.036 0.036 iso= 0.036 + J[11,13](SD) 0.010 0.011 0.002 iso= 0.008 + J[11,13](SD/FC) -0.009 0.053 -0.044 iso= -0.000 + --------------- --------------- --------------- --------------- + J[11,13](Total) -0.005 0.055 0.136 iso= 0.062 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 13 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.3942 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 2.3648 4.8995 -0.3649 + -1.2749 1.1000 0.0668 + 0.0970 0.1171 2.1260 +Paramagnetic contribution to J (Hz): + -1.9544 -4.2960 0.3262 + 1.8501 -1.1835 -0.0844 + -0.1336 -0.1344 -2.5058 +Fermi-contact contribution to J (Hz): + 0.0925 0.0000 0.0000 + 0.0000 0.0925 0.0000 + 0.0000 0.0000 0.0925 +Spin-dipolar contribution to J (Hz): + 0.1044 -0.1074 0.0094 + 0.1726 0.0727 -0.0068 + -0.0117 -0.0093 -0.0377 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.3131 0.5204 -0.0343 + 0.5204 -0.1397 0.0022 + -0.0343 0.0022 -0.1734 + +Total spin-spin coupling tensor J (Hz): + 0.9203 1.0166 -0.0636 + 1.2683 -0.0579 -0.0222 + -0.0826 -0.0244 -0.4984 + + Diagonalized JT*J matrix: + + J[12,13](DSO) 2.134 -0.080 3.536 iso= 1.864 + J[12,13](PSO) -2.515 -0.369 -2.760 iso= -1.881 + J[12,13](FC) 0.092 0.092 0.092 iso= 0.092 + J[12,13](SD) -0.038 0.054 0.124 iso= 0.046 + J[12,13](SD/FC) -0.173 -0.460 0.633 iso= -0.000 + --------------- --------------- --------------- --------------- + J[12,13](Total) -0.500 -0.763 1.626 iso= 0.121 + + + +----------------------------------------------------------- + NUCLEUS A = H 12 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 4.3287 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -3.6074 0.4360 -0.0393 + -1.2180 1.1571 -0.3069 + 0.0848 -0.2942 -2.7836 +Paramagnetic contribution to J (Hz): + 3.4978 -0.4419 0.0394 + 1.1827 -1.0301 0.2918 + -0.0825 0.2794 2.7145 +Fermi-contact contribution to J (Hz): + 1.9054 0.0000 0.0000 + 0.0000 1.9054 0.0000 + 0.0000 0.0000 1.9054 +Spin-dipolar contribution to J (Hz): + -0.0023 0.0546 -0.0043 + -0.0601 -0.0147 0.0016 + 0.0044 0.0025 0.0125 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.0975 0.0341 -0.0035 + 0.0341 -0.3073 0.0393 + -0.0035 0.0393 0.2100 + +Total spin-spin coupling tensor J (Hz): + 1.8909 0.0828 -0.0077 + -0.0613 1.7104 0.0258 + 0.0031 0.0270 2.0587 + + Diagonalized JT*J matrix: + + J[12,14](DSO) 1.212 -3.639 -2.806 iso= -1.745 + J[12,14](PSO) -1.082 3.528 2.736 iso= 1.727 + J[12,14](FC) 1.905 1.905 1.905 iso= 1.905 + J[12,14](SD) -0.014 -0.003 0.013 iso= -0.002 + J[12,14](SD/FC) -0.313 0.100 0.213 iso= 0.000 + --------------- --------------- --------------- --------------- + J[12,14](Total) 1.708 1.891 2.061 iso= 1.887 + + + +----------------------------------------------------------- + NUCLEUS A = H 13 NUCLEUS B = H 14 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 3.7909 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + -2.5268 -1.7113 0.1291 + -3.1198 0.3013 -0.2516 + 0.2360 -0.2416 -2.7002 +Paramagnetic contribution to J (Hz): + 2.4511 1.5621 -0.1177 + 3.0386 -0.2255 0.2374 + -0.2297 0.2268 2.5965 +Fermi-contact contribution to J (Hz): + 0.2888 0.0000 0.0000 + 0.0000 0.2888 0.0000 + 0.0000 0.0000 0.2888 +Spin-dipolar contribution to J (Hz): + -0.0447 0.0547 -0.0044 + 0.0104 -0.0135 0.0004 + -0.0011 0.0008 -0.0089 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + -0.1566 0.1630 -0.0158 + 0.1630 -0.1164 0.0307 + -0.0158 0.0307 0.2731 + +Total spin-spin coupling tensor J (Hz): + 0.0118 0.0685 -0.0088 + 0.0922 0.2347 0.0169 + -0.0106 0.0167 0.4494 + + Diagonalized JT*J matrix: + + J[13,14](DSO) -0.556 -1.649 -2.720 iso= -1.642 + J[13,14](PSO) 0.576 1.630 2.615 iso= 1.607 + J[13,14](FC) 0.289 0.289 0.289 iso= 0.289 + J[13,14](SD) -0.062 0.004 -0.009 iso= -0.022 + J[13,14](SD/FC) -0.261 -0.015 0.276 iso= 0.000 + --------------- --------------- --------------- --------------- + J[13,14](Total) -0.014 0.259 0.451 iso= 0.232 + + + +----------------------------------------------------------- + NUCLEUS A = H 14 NUCLEUS B = H 15 + ( 1H gnA = 5.586 1H gnB = 5.586) r(AB) = 2.4312 +----------------------------------------------------------- + +Diamagnetic contribution to J (Hz): + 3.2450 2.1608 -0.1567 + -5.8768 0.6317 0.0924 + 0.4439 0.1569 2.4830 +Paramagnetic contribution to J (Hz): + -2.5006 -2.6161 0.1998 + 5.4807 -1.1487 -0.0840 + -0.4054 -0.1489 -2.8451 +Fermi-contact contribution to J (Hz): + 0.3844 0.0000 0.0000 + 0.0000 0.3844 0.0000 + 0.0000 0.0000 0.3844 +Spin-dipolar contribution to J (Hz): + 0.2294 -0.0224 0.0028 + 0.1144 0.2547 -0.0129 + -0.0072 -0.0145 0.0697 +Spin-dipolar/Fermi contact cross term contribution to J (Hz): + 0.4331 -0.1637 0.0157 + -0.1637 -0.3962 0.0261 + 0.0157 0.0261 -0.0370 + +Total spin-spin coupling tensor J (Hz): + 1.7913 -0.6415 0.0615 + -0.4453 -0.2740 0.0216 + 0.0470 0.0195 0.0550 + + Diagonalized JT*J matrix: + + J[14,15](DSO) 2.491 -0.212 4.080 iso= 2.120 + J[14,15](PSO) -2.853 -0.437 -3.205 iso= -2.165 + J[14,15](FC) 0.384 0.384 0.384 iso= 0.384 + J[14,15](SD) 0.069 0.280 0.205 iso= 0.185 + J[14,15](SD/FC) -0.035 -0.417 0.452 iso= -0.000 + --------------- --------------- --------------- --------------- + J[14,15](Total) 0.056 -0.401 1.917 iso= 0.524 + + + +----------------------------------------------------------------------------- + SUMMARY OF ISOTROPIC COUPLING CONSTANTS J (Hz) +----------------------------------------------------------------------------- + 10 H 11 H 12 H 13 H 14 H 15 H + 10 H 0.000 -0.251 0.000 0.000 0.009 -0.278 + 11 H -0.251 0.000 8.606 0.062 0.000 0.000 + 12 H 0.000 8.606 0.000 0.121 1.887 0.000 + 13 H 0.000 0.062 0.121 0.000 0.232 0.000 + 14 H 0.009 0.000 1.887 0.232 0.000 0.524 + 15 H -0.278 0.000 0.000 0.000 0.524 0.000 + +NMR spin-spin coupling calculation done in 1.3 sec + +Maximum memory used throughout the entire PROP-calculation: 135.5 MB + +-------------------------------- +SUGGESTED CITATIONS FOR THIS RUN +-------------------------------- + +Below you find a list of papers that are relevant to this ORCA run +We neither can nor want to force you to cite these papers, but we appreciate if you do +You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free +The only thing we kindly ask in return is that you cite our papers, +We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. + +Please note that relegating all ORCA citations to the supporting information does *not* help us. +SI sections are not indexed - citations you put there will not count into any citation statistics +But we need these citations in order to attract the funding resources that allow us to do what we are doing + +Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper + +In addition to the list printed below, the program has created the file orca_sscc.bibtex that contains the list in bibtex format +You can import this file easily into all common literature databanks and citation aid programs + + +List of essential papers. We consider these as the minimum necessary citations + + 1. Neese, F. + Software update: the ORCA program system, version 6.0 + WIRES Comput. Molec. Sci. 2025 15(1), e70019 + doi.org/10.1002/wcms.7019 + +List of papers to cite with high priority. The work reported in these papers was absolutely +necessary for this run to complete. +Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers +Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. +Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited + + 1. Neese, F. + An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix + J. Comp. Chem. 2003 24(14), 1740-1747 + doi.org/10.1002/jcc.10318 + 2. Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F. + Fully Automated Quantum-Chemistry-Based Computation of Spin-Spin-Coupled Nuclear Magnetic Resonance Spectra + Angew. Chem., Int. Ed. 2017 56 , 14763-14769 + doi.org/10.1002/anie.201708266 + 3. Stoychev, G.L.; Auer, A.A.; Neese, F. + Automatic Generation of Auxiliary Basis Sets + J. Theo. Comp. Chem. 2017 13 , 554-562 + doi.org/10.1021/acs.jctc.6b01041 + 4. Stoychev, G.L.; Auer, A.A.; Izsak, R.; Neese, F. + Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals + J. Chem. Theory Comput. 2018 14(2), 619-637 + doi.org/10.1021/acs.jctc.7b01006 + 5. Neese, F. + The SHARK Integral Generation and Digestion System + J. Comp. Chem. 2022 44(3), 381 + doi.org/10.1002/jcc.26942 + +List of suggested additional citations. These are papers that are important in the 'surrounding' of +of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. + + 1. Neese, F. + The ORCA program system + WIRES Comput. Molec. Sci. 2012 2(1), 73-78 + doi.org/10.1002/wcms.81 + 2. Neese, F. + Software update: the ORCA program system, version 4.0 + WIRES Comput. Molec. Sci. 2018 8(1), 1-6 + doi.org/10.1002/wcms.1327 + 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. + The ORCA quantum chemistry program package + J. Chem. Phys. 2020 152(22), 224108 + doi.org/10.1063/5.0004608 + 4. Neese, F. + Software update: The ORCA program system—Version 5.0 + WIRES Comput. Molec. Sci. 2022 12(1), e1606 + doi.org/10.1002/wcms.1606 + +List of optional additional citations + + 1. Neese, F. + Approximate second-order SCF convergence for spin unrestricted wavefunctions + Chem. Phys. Lett. 2000 325(1-3), 93-98 + doi.org/10.1016/s0009-2614(00)00662-x + +Timings for individual modules: + +Sum of individual times ... 91.856 sec (= 1.531 min) +Startup calculation ... 4.507 sec (= 0.075 min) 4.9 % +SCF iterations ... 53.663 sec (= 0.894 min) 58.4 % +Property integrals ... 2.882 sec (= 0.048 min) 3.1 % +SCF Response ... 28.582 sec (= 0.476 min) 31.1 % +Property calculations ... 2.223 sec (= 0.037 min) 2.4 % + ****ORCA TERMINATED NORMALLY**** +TOTAL RUN TIME: 0 days 0 hours 1 minutes 32 seconds 589 msec diff --git a/Vanilla/3,4-Dihydroxybenzaldehyd/orca_trj.xyz b/Vanilla/3,4-Dihydroxybenzaldehyd/orca_trj.xyz new file mode 100644 index 0000000..817141d --- /dev/null +++ b/Vanilla/3,4-Dihydroxybenzaldehyd/orca_trj.xyz @@ -0,0 +1,234 @@ +16 +Coordinates from ORCA-job orca E -495.073915515843 + O -2.910521 -0.398302 -0.222661 + C -1.515776 -0.342989 -0.146898 + C -0.739792 -1.466805 0.064326 + C 0.636372 -1.412144 0.139075 + C 1.265810 -0.169243 -0.005078 + C 2.737569 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